Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6096. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -1.20636 -1.46792 -0.26519 C -0.09311 -0.73404 -0.88386 C -0.02522 0.7147 -0.83568 C -1.18274 1.4606 -0.22507 C -2.19448 0.67386 0.52594 C -2.1977 -0.67057 0.5171 H 0.3698 -1.25922 -1.7119 H 0.30945 1.21924 -1.73951 H -2.94609 1.25627 1.05327 H -2.95538 -1.25074 1.03835 O -1.28615 2.67643 -0.3251 O -1.36282 -2.68227 -0.386 C 1.16914 0.05803 1.39647 C 1.41709 1.1362 0.34711 C 2.58435 0.66494 -0.36963 C 2.65491 -0.70506 -0.24794 C 1.59349 -1.14519 0.59555 H 1.87488 0.20982 2.22783 H 0.16001 0.01975 1.80827 H 1.29527 2.19026 0.58538 H 3.19474 1.27727 -1.02504 H 3.3298 -1.35843 -0.79078 H 1.44312 -2.17074 0.91427 Add virtual bond connecting atoms C14 and C3 Dist= 3.61D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4699 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4935 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2303 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4511 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5063 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.9123 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4855 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.2243 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3445 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.5248 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.5064 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.101 calculate D2E/DX2 analytically ! ! R17 R(13,19) 1.0906 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4485 calculate D2E/DX2 analytically ! ! R19 R(14,20) 1.0875 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3772 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4254 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1697 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 123.2134 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.6021 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3254 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.7611 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.2699 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1551 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 116.7329 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 106.0139 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 110.0918 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 102.6922 calculate D2E/DX2 analytically ! ! A12 A(8,3,14) 100.3478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.7789 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 121.5687 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.6465 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.8647 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 115.615 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 122.492 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.3936 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 115.3885 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 122.1443 calculate D2E/DX2 analytically ! ! A22 A(14,13,17) 98.8047 calculate D2E/DX2 analytically ! ! A23 A(14,13,18) 108.5375 calculate D2E/DX2 analytically ! ! A24 A(14,13,19) 115.7943 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 109.3301 calculate D2E/DX2 analytically ! ! A26 A(17,13,19) 115.6817 calculate D2E/DX2 analytically ! ! A27 A(18,13,19) 108.2297 calculate D2E/DX2 analytically ! ! A28 A(3,14,13) 98.4625 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 103.298 calculate D2E/DX2 analytically ! ! A30 A(3,14,20) 105.3468 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 103.976 calculate D2E/DX2 analytically ! ! A32 A(13,14,20) 121.0868 calculate D2E/DX2 analytically ! ! A33 A(15,14,20) 120.931 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.735 calculate D2E/DX2 analytically ! ! A35 A(14,15,21) 124.6558 calculate D2E/DX2 analytically ! ! A36 A(16,15,21) 125.8737 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.7417 calculate D2E/DX2 analytically ! ! A38 A(15,16,22) 125.9256 calculate D2E/DX2 analytically ! ! A39 A(17,16,22) 124.984 calculate D2E/DX2 analytically ! ! A40 A(13,17,16) 106.1258 calculate D2E/DX2 analytically ! ! A41 A(13,17,23) 124.0592 calculate D2E/DX2 analytically ! ! A42 A(16,17,23) 124.694 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -5.282 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -158.5737 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 173.3115 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 20.0197 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 8.5221 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -174.5387 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -170.1245 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 6.8147 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -4.6308 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -139.5263 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) 109.7541 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 147.2339 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 12.3384 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,14) -98.3812 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 11.7385 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -169.14 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 149.3871 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) -31.4913 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) -104.4461 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,11) 74.6754 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,13) -39.7211 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,15) 66.9014 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,20) -165.3234 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,13) 84.879 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,15) -168.4984 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,20) -40.7233 calculate D2E/DX2 analytically ! ! D27 D(8,3,14,13) -161.6006 calculate D2E/DX2 analytically ! ! D28 D(8,3,14,15) -54.9781 calculate D2E/DX2 analytically ! ! D29 D(8,3,14,20) 72.7971 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -9.0677 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) 172.8208 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) 171.8023 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) -6.3093 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -1.2107 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) -177.9446 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,1) 176.7704 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,10) 0.0364 calculate D2E/DX2 analytically ! ! D38 D(17,13,14,3) 71.2024 calculate D2E/DX2 analytically ! ! D39 D(17,13,14,15) -34.8592 calculate D2E/DX2 analytically ! ! D40 D(17,13,14,20) -175.085 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,3) -174.8924 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 79.046 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,20) -61.1797 calculate D2E/DX2 analytically ! ! D44 D(19,13,14,3) -52.9868 calculate D2E/DX2 analytically ! ! D45 D(19,13,14,15) -159.0484 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,20) 60.7258 calculate D2E/DX2 analytically ! ! D47 D(14,13,17,16) 33.7694 calculate D2E/DX2 analytically ! ! D48 D(14,13,17,23) -170.6364 calculate D2E/DX2 analytically ! ! D49 D(18,13,17,16) -79.5134 calculate D2E/DX2 analytically ! ! D50 D(18,13,17,23) 76.0808 calculate D2E/DX2 analytically ! ! D51 D(19,13,17,16) 158.0384 calculate D2E/DX2 analytically ! ! D52 D(19,13,17,23) -46.3674 calculate D2E/DX2 analytically ! ! D53 D(3,14,15,16) -77.4767 calculate D2E/DX2 analytically ! ! D54 D(3,14,15,21) 93.1717 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,16) 24.9185 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,21) -164.4331 calculate D2E/DX2 analytically ! ! D57 D(20,14,15,16) 165.2221 calculate D2E/DX2 analytically ! ! D58 D(20,14,15,21) -24.1296 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,17) -2.9875 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,22) 170.4816 calculate D2E/DX2 analytically ! ! D61 D(21,15,16,17) -173.4929 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,22) -0.0238 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,13) -20.6542 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,23) -176.0504 calculate D2E/DX2 analytically ! ! D65 D(22,16,17,13) 165.8004 calculate D2E/DX2 analytically ! ! D66 D(22,16,17,23) 10.4042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206363 -1.467915 -0.265192 2 6 0 -0.093113 -0.734044 -0.883862 3 6 0 -0.025220 0.714703 -0.835681 4 6 0 -1.182744 1.460596 -0.225073 5 6 0 -2.194479 0.673857 0.525943 6 6 0 -2.197695 -0.670567 0.517096 7 1 0 0.369796 -1.259224 -1.711904 8 1 0 0.309450 1.219244 -1.739506 9 1 0 -2.946088 1.256271 1.053271 10 1 0 -2.955381 -1.250744 1.038352 11 8 0 -1.286148 2.676430 -0.325101 12 8 0 -1.362823 -2.682273 -0.386004 13 6 0 1.169141 0.058034 1.396469 14 6 0 1.417093 1.136195 0.347109 15 6 0 2.584349 0.664935 -0.369634 16 6 0 2.654905 -0.705060 -0.247939 17 6 0 1.593488 -1.145192 0.595546 18 1 0 1.874877 0.209824 2.227829 19 1 0 0.160010 0.019751 1.808271 20 1 0 1.295271 2.190262 0.585381 21 1 0 3.194742 1.277269 -1.025041 22 1 0 3.329801 -1.358428 -0.790780 23 1 0 1.443123 -2.170740 0.914273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469913 0.000000 3 C 2.546444 1.451137 0.000000 4 C 2.928881 2.537271 1.506340 0.000000 5 C 2.487862 2.895768 2.561518 1.485460 0.000000 6 C 1.493478 2.529027 2.910090 2.474428 1.344457 7 H 2.149606 1.084321 2.195494 3.466766 3.914111 8 H 3.419373 2.170142 1.087872 2.139720 3.420434 9 H 3.490871 3.981621 3.520356 2.187532 1.087289 10 H 2.192135 3.486325 3.995100 3.477046 2.132047 11 O 4.145546 3.656074 2.387259 1.224316 2.357889 12 O 1.230342 2.378155 3.678429 4.149903 3.575879 13 C 3.276073 2.724075 2.615379 3.182443 3.528596 14 C 3.746842 2.700705 1.912306 2.681750 3.645434 15 C 4.350799 3.064372 2.651326 3.852916 4.862030 16 C 3.935942 2.820787 3.089375 4.406602 5.100670 17 C 2.946894 2.280858 2.850936 3.894998 4.202675 18 H 4.303952 3.800854 3.640105 4.114633 4.435245 19 H 2.894715 2.807109 2.740027 2.830814 2.759681 20 H 4.512638 3.554975 2.437291 2.707362 3.805440 21 H 5.242436 3.856851 3.274216 4.453756 5.640333 22 H 4.567824 3.480641 3.944116 5.350699 6.031717 23 H 2.984104 2.767202 3.680238 4.623839 4.634078 6 7 8 9 10 6 C 0.000000 7 H 3.450647 0.000000 8 H 3.866447 2.479356 0.000000 9 H 2.135481 4.996898 4.289464 0.000000 10 H 1.087383 4.315180 4.947369 2.507077 0.000000 11 O 3.569678 4.489404 2.582608 2.583053 4.479736 12 O 2.357872 2.604812 4.455367 4.482228 2.571829 13 C 3.555241 3.469309 3.452798 4.299845 4.341984 14 C 4.044747 3.327822 2.363838 4.421587 5.029297 15 C 5.043590 3.226193 2.712743 5.741086 6.028338 16 C 4.912657 2.769840 3.380662 6.075450 5.781663 17 C 3.821582 2.614336 3.562552 5.155995 4.571589 18 H 4.504169 4.465968 4.382834 5.071128 5.184545 19 H 2.775328 3.751189 3.748044 3.427368 3.451463 20 H 4.515508 4.246525 2.705516 4.368110 5.487599 21 H 5.937224 3.858225 2.973001 6.483025 6.962216 22 H 5.721617 3.101603 4.082523 7.044427 6.546819 23 H 3.957755 2.979882 4.451938 5.570359 4.495401 11 12 13 14 15 11 O 0.000000 12 O 5.359598 0.000000 13 C 3.980985 4.134892 0.000000 14 C 3.183033 4.779758 1.524817 0.000000 15 C 4.362206 5.175349 2.343131 1.448549 0.000000 16 C 5.193489 4.480019 2.343904 2.297059 1.377198 17 C 4.872852 3.473591 1.506420 2.301643 2.278143 18 H 4.753281 5.067450 1.101028 2.145888 2.730804 19 H 3.701431 3.799315 1.090592 2.227487 3.322191 20 H 2.780119 5.634772 2.284769 1.087507 2.213684 21 H 4.746150 6.071058 3.384273 2.250052 1.084938 22 H 6.148489 4.892559 3.385096 3.343110 2.197057 23 H 5.699125 3.134600 2.296740 3.355320 3.315398 16 17 18 19 20 16 C 0.000000 17 C 1.425408 0.000000 18 H 2.752251 2.139999 0.000000 19 H 3.313284 2.209673 1.775648 0.000000 20 H 3.305437 3.348774 2.637369 2.737772 0.000000 21 H 2.196575 3.325452 3.669148 4.338042 2.652358 22 H 1.084920 2.232074 3.699759 4.324583 4.315823 23 H 2.228760 1.084410 2.752985 2.691442 4.375885 21 22 23 21 H 0.000000 22 H 2.649532 0.000000 23 H 4.326416 2.669571 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.206363 1.467915 -0.265192 2 6 0 0.093113 0.734044 -0.883862 3 6 0 0.025220 -0.714703 -0.835681 4 6 0 1.182744 -1.460596 -0.225073 5 6 0 2.194479 -0.673857 0.525943 6 6 0 2.197695 0.670567 0.517096 7 1 0 -0.369796 1.259224 -1.711904 8 1 0 -0.309450 -1.219244 -1.739506 9 1 0 2.946088 -1.256270 1.053271 10 1 0 2.955381 1.250745 1.038352 11 8 0 1.286149 -2.676430 -0.325101 12 8 0 1.362822 2.682273 -0.386004 13 6 0 -1.169141 -0.058034 1.396469 14 6 0 -1.417093 -1.136195 0.347109 15 6 0 -2.584349 -0.664936 -0.369634 16 6 0 -2.654905 0.705059 -0.247939 17 6 0 -1.593488 1.145192 0.595546 18 1 0 -1.874877 -0.209825 2.227829 19 1 0 -0.160010 -0.019751 1.808271 20 1 0 -1.295270 -2.190262 0.585381 21 1 0 -3.194742 -1.277270 -1.025041 22 1 0 -3.329801 1.358427 -0.790780 23 1 0 -1.443123 2.170740 0.914273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1305531 0.8881714 0.5911125 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.7743832038 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= 215 RedAO= T EigKep= 6.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.529433589 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.29D-01 1.23D-01. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.99D-03 8.33D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 2.58D-05 6.31D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 7.38D-08 2.84D-05. 60 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 8.73D-11 8.89D-07. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 7.27D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 400 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14321 -19.12889 -10.28299 -10.27249 -10.22994 Alpha occ. eigenvalues -- -10.22699 -10.21815 -10.21645 -10.21639 -10.20854 Alpha occ. eigenvalues -- -10.20741 -10.20667 -10.20604 -1.04123 -1.02586 Alpha occ. eigenvalues -- -0.88861 -0.83348 -0.76818 -0.72880 -0.72429 Alpha occ. eigenvalues -- -0.68636 -0.62501 -0.58863 -0.57276 -0.54742 Alpha occ. eigenvalues -- -0.53514 -0.49137 -0.48818 -0.47420 -0.46946 Alpha occ. eigenvalues -- -0.43827 -0.41960 -0.40855 -0.40390 -0.39949 Alpha occ. eigenvalues -- -0.39421 -0.38775 -0.38531 -0.37969 -0.36733 Alpha occ. eigenvalues -- -0.33968 -0.28783 -0.27942 -0.25563 -0.24624 Alpha occ. eigenvalues -- -0.23240 Alpha virt. eigenvalues -- -0.09615 -0.04504 -0.00298 0.04050 0.07754 Alpha virt. eigenvalues -- 0.09554 0.10428 0.12516 0.13231 0.14140 Alpha virt. eigenvalues -- 0.15203 0.15497 0.15878 0.16916 0.17392 Alpha virt. eigenvalues -- 0.18444 0.19284 0.21113 0.21543 0.24519 Alpha virt. eigenvalues -- 0.26807 0.29260 0.29983 0.32503 0.33188 Alpha virt. eigenvalues -- 0.36039 0.38617 0.45002 0.46932 0.47698 Alpha virt. eigenvalues -- 0.49230 0.51813 0.52566 0.53132 0.54042 Alpha virt. eigenvalues -- 0.55365 0.56920 0.57421 0.58364 0.58927 Alpha virt. eigenvalues -- 0.61580 0.62114 0.63935 0.65347 0.65537 Alpha virt. eigenvalues -- 0.67438 0.67494 0.68401 0.71615 0.73541 Alpha virt. eigenvalues -- 0.75046 0.77888 0.79257 0.80436 0.81280 Alpha virt. eigenvalues -- 0.81931 0.82590 0.83260 0.83675 0.84839 Alpha virt. eigenvalues -- 0.85855 0.88101 0.88627 0.89642 0.90615 Alpha virt. eigenvalues -- 0.91738 0.93464 0.94436 0.99001 1.00390 Alpha virt. eigenvalues -- 1.02475 1.03363 1.05085 1.05672 1.05948 Alpha virt. eigenvalues -- 1.09821 1.11572 1.14623 1.16403 1.19313 Alpha virt. eigenvalues -- 1.21879 1.23234 1.23700 1.27354 1.32420 Alpha virt. eigenvalues -- 1.35636 1.39305 1.40835 1.43030 1.44123 Alpha virt. eigenvalues -- 1.45330 1.47385 1.48877 1.52705 1.54386 Alpha virt. eigenvalues -- 1.59022 1.62435 1.66058 1.68069 1.71205 Alpha virt. eigenvalues -- 1.76162 1.77380 1.80164 1.82048 1.82786 Alpha virt. eigenvalues -- 1.84905 1.87053 1.87779 1.89199 1.90010 Alpha virt. eigenvalues -- 1.91773 1.91914 1.94244 1.96195 1.99114 Alpha virt. eigenvalues -- 2.03415 2.04028 2.05417 2.06692 2.08846 Alpha virt. eigenvalues -- 2.09914 2.12645 2.13620 2.16245 2.17097 Alpha virt. eigenvalues -- 2.23846 2.25124 2.25947 2.28545 2.32124 Alpha virt. eigenvalues -- 2.32931 2.35279 2.38072 2.39975 2.43945 Alpha virt. eigenvalues -- 2.48198 2.54002 2.55801 2.58459 2.59617 Alpha virt. eigenvalues -- 2.60999 2.61349 2.63109 2.64421 2.66196 Alpha virt. eigenvalues -- 2.66947 2.71829 2.74183 2.83320 2.90979 Alpha virt. eigenvalues -- 2.93429 2.96373 2.97497 3.01026 3.17877 Alpha virt. eigenvalues -- 3.22232 4.02463 4.03378 4.09120 4.16947 Alpha virt. eigenvalues -- 4.22051 4.29943 4.35507 4.35998 4.46402 Alpha virt. eigenvalues -- 4.52090 4.62740 4.66725 4.90010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.387187 0.365653 -0.006344 -0.015601 -0.018278 0.366068 2 C 0.365653 5.440826 0.261852 -0.009619 -0.000589 -0.111497 3 C -0.006344 0.261852 5.453207 0.322775 -0.106378 -0.000400 4 C -0.015601 -0.009619 0.322775 4.433727 0.383139 -0.017212 5 C -0.018278 -0.000589 -0.106378 0.383139 5.235149 0.418146 6 C 0.366068 -0.111497 -0.000400 -0.017212 0.418146 5.258056 7 H -0.028738 0.346844 -0.031438 0.002426 -0.000488 0.006529 8 H 0.001843 -0.028720 0.352814 -0.029983 0.005885 -0.000516 9 H 0.003337 -0.000729 0.006679 -0.032770 0.342849 -0.034112 10 H -0.030770 0.007100 -0.000731 0.003570 -0.035749 0.340818 11 O 0.000007 0.004725 -0.074998 0.508354 -0.064262 0.005536 12 O 0.516048 -0.074944 0.004844 -0.000132 0.006264 -0.067978 13 C -0.003760 -0.017880 -0.029864 -0.006522 -0.001868 -0.003090 14 C 0.000026 -0.041980 0.186959 -0.011254 -0.000589 -0.000774 15 C 0.000498 -0.031899 -0.028355 0.001620 -0.000032 -0.000024 16 C 0.000337 -0.001139 -0.021547 0.000430 -0.000033 0.000029 17 C -0.000418 0.135076 -0.026732 0.000209 -0.000529 0.000044 18 H 0.000056 0.003651 0.004677 0.000023 -0.000016 0.000020 19 H 0.000300 -0.004990 -0.003461 -0.000042 0.007609 0.006626 20 H 0.000032 0.003086 -0.031328 -0.000002 0.000457 -0.000112 21 H 0.000005 -0.000289 -0.000357 -0.000059 0.000002 0.000000 22 H -0.000056 0.000262 -0.000121 0.000006 0.000000 0.000001 23 H 0.000614 -0.016270 0.001041 0.000029 -0.000047 0.000123 7 8 9 10 11 12 1 C -0.028738 0.001843 0.003337 -0.030770 0.000007 0.516048 2 C 0.346844 -0.028720 -0.000729 0.007100 0.004725 -0.074944 3 C -0.031438 0.352814 0.006679 -0.000731 -0.074998 0.004844 4 C 0.002426 -0.029983 -0.032770 0.003570 0.508354 -0.000132 5 C -0.000488 0.005885 0.342849 -0.035749 -0.064262 0.006264 6 C 0.006529 -0.000516 -0.034112 0.340818 0.005536 -0.067978 7 H 0.553981 -0.006162 0.000016 -0.000156 -0.000052 0.001549 8 H -0.006162 0.553890 -0.000161 0.000016 0.002085 -0.000048 9 H 0.000016 -0.000161 0.558386 -0.006838 0.001847 -0.000068 10 H -0.000156 0.000016 -0.006838 0.557478 -0.000069 0.002166 11 O -0.000052 0.002085 0.001847 -0.000069 8.093715 0.000000 12 O 0.001549 -0.000048 -0.000068 0.002166 0.000000 8.112085 13 C 0.000911 0.003117 -0.000016 0.000018 -0.000060 -0.000105 14 C 0.001029 -0.021225 -0.000028 0.000008 -0.004996 0.000011 15 C 0.000351 -0.007110 0.000001 0.000001 0.000179 0.000003 16 C -0.001015 -0.000329 0.000001 0.000000 -0.000010 0.000044 17 C -0.007327 0.001263 0.000005 -0.000030 -0.000005 -0.003750 18 H -0.000034 -0.000053 -0.000002 -0.000002 -0.000014 -0.000008 19 H 0.000123 0.000196 0.000065 -0.000012 -0.000115 -0.000072 20 H -0.000102 0.000617 -0.000017 0.000001 0.007389 0.000000 21 H -0.000021 0.001287 0.000000 0.000000 0.000004 0.000000 22 H 0.000777 -0.000014 0.000000 0.000000 0.000000 -0.000001 23 H 0.000347 -0.000048 0.000000 -0.000003 0.000000 0.003032 13 14 15 16 17 18 1 C -0.003760 0.000026 0.000498 0.000337 -0.000418 0.000056 2 C -0.017880 -0.041980 -0.031899 -0.001139 0.135076 0.003651 3 C -0.029864 0.186959 -0.028355 -0.021547 -0.026732 0.004677 4 C -0.006522 -0.011254 0.001620 0.000430 0.000209 0.000023 5 C -0.001868 -0.000589 -0.000032 -0.000033 -0.000529 -0.000016 6 C -0.003090 -0.000774 -0.000024 0.000029 0.000044 0.000020 7 H 0.000911 0.001029 0.000351 -0.001015 -0.007327 -0.000034 8 H 0.003117 -0.021225 -0.007110 -0.000329 0.001263 -0.000053 9 H -0.000016 -0.000028 0.000001 0.000001 0.000005 -0.000002 10 H 0.000018 0.000008 0.000001 0.000000 -0.000030 -0.000002 11 O -0.000060 -0.004996 0.000179 -0.000010 -0.000005 -0.000014 12 O -0.000105 0.000011 0.000003 0.000044 -0.003750 -0.000008 13 C 5.112932 0.354623 -0.067980 -0.067278 0.370782 0.353270 14 C 0.354623 5.098644 0.460841 -0.053241 -0.069558 -0.030837 15 C -0.067980 0.460841 4.946502 0.575467 -0.055204 -0.000448 16 C -0.067278 -0.053241 0.575467 4.875956 0.482336 -0.001001 17 C 0.370782 -0.069558 -0.055204 0.482336 5.047398 -0.034573 18 H 0.353270 -0.030837 -0.000448 -0.001001 -0.034573 0.561805 19 H 0.363578 -0.034088 0.005380 0.005365 -0.033441 -0.029311 20 H -0.035678 0.360860 -0.036193 0.006443 0.005396 -0.001179 21 H 0.005783 -0.047532 0.369501 -0.045836 0.006391 -0.000162 22 H 0.006062 0.006131 -0.047898 0.370139 -0.049189 -0.000114 23 H -0.039465 0.005332 0.007032 -0.038460 0.365579 -0.000542 19 20 21 22 23 1 C 0.000300 0.000032 0.000005 -0.000056 0.000614 2 C -0.004990 0.003086 -0.000289 0.000262 -0.016270 3 C -0.003461 -0.031328 -0.000357 -0.000121 0.001041 4 C -0.000042 -0.000002 -0.000059 0.000006 0.000029 5 C 0.007609 0.000457 0.000002 0.000000 -0.000047 6 C 0.006626 -0.000112 0.000000 0.000001 0.000123 7 H 0.000123 -0.000102 -0.000021 0.000777 0.000347 8 H 0.000196 0.000617 0.001287 -0.000014 -0.000048 9 H 0.000065 -0.000017 0.000000 0.000000 0.000000 10 H -0.000012 0.000001 0.000000 0.000000 -0.000003 11 O -0.000115 0.007389 0.000004 0.000000 0.000000 12 O -0.000072 0.000000 0.000000 -0.000001 0.003032 13 C 0.363578 -0.035678 0.005783 0.006062 -0.039465 14 C -0.034088 0.360860 -0.047532 0.006131 0.005332 15 C 0.005380 -0.036193 0.369501 -0.047898 0.007032 16 C 0.005365 0.006443 -0.045836 0.370139 -0.038460 17 C -0.033441 0.005396 0.006391 -0.049189 0.365579 18 H -0.029311 -0.001179 -0.000162 -0.000114 -0.000542 19 H 0.558319 -0.000861 -0.000117 -0.000108 -0.001334 20 H -0.000861 0.557954 -0.002953 -0.000100 -0.000140 21 H -0.000117 -0.002953 0.571916 -0.003558 -0.000108 22 H -0.000108 -0.000100 -0.003558 0.574958 -0.003241 23 H -0.001334 -0.000140 -0.000108 -0.003241 0.550976 Mulliken charges: 1 1 C 0.461954 2 C -0.228530 3 C -0.232792 4 C 0.466890 5 C -0.170641 6 C -0.166281 7 H 0.160652 8 H 0.171355 9 H 0.161555 10 H 0.163184 11 O -0.479259 12 O -0.498943 13 C -0.297509 14 C -0.158361 15 C -0.092231 16 C -0.086656 17 C -0.133722 18 H 0.174793 19 H 0.160391 20 H 0.166432 21 H 0.146103 22 H 0.146065 23 H 0.165550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.461954 2 C -0.067878 3 C -0.061436 4 C 0.466890 5 C -0.009086 6 C -0.003097 11 O -0.479259 12 O -0.498943 13 C 0.037676 14 C 0.008071 15 C 0.053872 16 C 0.059409 17 C 0.031828 APT charges: 1 1 C -0.451427 2 C -0.539411 3 C -0.516881 4 C -0.429065 5 C -0.519375 6 C -0.517286 7 H 0.488048 8 H 0.498111 9 H 0.660712 10 H 0.660941 11 O 0.256486 12 O 0.258590 13 C -0.838478 14 C -0.626803 15 C -0.486636 16 C -0.423378 17 C -0.599678 18 H 0.581025 19 H 0.259322 20 H 0.474305 21 H 0.650621 22 H 0.669509 23 H 0.490747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.451427 2 C -0.051363 3 C -0.018770 4 C -0.429065 5 C 0.141337 6 C 0.143656 11 O 0.256486 12 O 0.258590 13 C 0.001870 14 C -0.152498 15 C 0.163985 16 C 0.246131 17 C -0.108931 Electronic spatial extent (au): = 1992.3743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5692 Y= -0.3299 Z= 1.1692 Tot= 2.8419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8873 YY= -90.9757 ZZ= -70.5952 XY= -1.0407 XZ= 4.4446 YZ= 0.8586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9321 YY= -14.1563 ZZ= 6.2242 XY= -1.0407 XZ= 4.4446 YZ= 0.8586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0319 YYY= -1.6337 ZZZ= -2.8189 XYY= -31.8442 XXY= 0.2123 XXZ= 0.8824 XZZ= 0.8410 YZZ= -0.6522 YYZ= 9.4674 XYZ= 0.1810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.0910 YYYY= -1093.1677 ZZZZ= -299.5085 XXXY= -6.8699 XXXZ= 53.0496 YYYX= -8.1197 YYYZ= 5.1573 ZZZX= -3.0774 ZZZY= 0.2839 XXYY= -394.2188 XXZZ= -262.7209 YYZZ= -198.0966 XXYZ= 1.7447 YYXZ= 17.2436 ZZXY= 0.5376 N-N= 7.687743832038D+02 E-N=-2.876158435054D+03 KE= 5.701142900270D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 243.196 20.725 288.801 -7.716 0.921 135.427 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000566 0.000011455 0.000001379 2 6 0.011488801 -0.002810173 0.010067653 3 6 0.009817020 0.002894997 0.008061816 4 6 0.000008438 -0.000009472 -0.000001003 5 6 -0.000000050 0.000002880 -0.000000938 6 6 -0.000001119 -0.000004678 0.000001883 7 1 -0.000004958 -0.000001677 -0.000001496 8 1 0.000001568 -0.000002244 0.000000198 9 1 0.000000710 0.000000542 -0.000001271 10 1 0.000000506 0.000000794 -0.000000961 11 8 -0.000000384 0.000006217 0.000001418 12 8 0.000000730 -0.000005122 -0.000002260 13 6 -0.000005934 0.000002192 -0.000006800 14 6 -0.009827462 -0.002882982 -0.008057488 15 6 0.000006407 -0.000007790 0.000008218 16 6 -0.000009301 0.000007853 0.000001225 17 6 -0.011478106 0.002798245 -0.010070934 18 1 0.000003089 -0.000001884 0.000000008 19 1 0.000005054 0.000001053 -0.000004669 20 1 -0.000002328 -0.000000155 -0.000000752 21 1 -0.000001889 0.000002840 0.000003025 22 1 -0.000001186 -0.000001962 0.000003230 23 1 -0.000000173 -0.000000929 -0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.011488801 RMS 0.003451130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027304282 RMS 0.004570580 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07209 0.00255 0.00518 0.00709 0.01004 Eigenvalues --- 0.01224 0.01375 0.01708 0.01894 0.02065 Eigenvalues --- 0.02191 0.02311 0.02976 0.03518 0.03769 Eigenvalues --- 0.04079 0.04262 0.04442 0.04804 0.05162 Eigenvalues --- 0.05713 0.06229 0.06469 0.07032 0.09289 Eigenvalues --- 0.09829 0.10274 0.10525 0.10813 0.11065 Eigenvalues --- 0.11427 0.14193 0.14858 0.18044 0.19619 Eigenvalues --- 0.20205 0.20531 0.22224 0.22532 0.23547 Eigenvalues --- 0.25258 0.26786 0.28426 0.28891 0.30413 Eigenvalues --- 0.32028 0.32895 0.33989 0.35395 0.35579 Eigenvalues --- 0.36032 0.36140 0.36207 0.36619 0.36655 Eigenvalues --- 0.36845 0.37066 0.37661 0.40930 0.50798 Eigenvalues --- 0.56676 0.79967 0.82656 Eigenvectors required to have negative eigenvalues: R8 D38 D47 R4 D63 1 0.53370 0.23619 -0.20841 -0.19870 0.18624 D53 D39 R22 D4 A30 1 -0.17834 0.17542 -0.16497 -0.15738 -0.15699 RFO step: Lambda0=1.473846880D-02 Lambda=-8.45878471D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.03321826 RMS(Int)= 0.00405262 Iteration 2 RMS(Cart)= 0.00839301 RMS(Int)= 0.00080777 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00080775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77773 0.00002 0.00000 -0.00836 -0.00807 2.76966 R2 2.82227 0.00047 0.00000 0.00277 0.00242 2.82469 R3 2.32501 0.00001 0.00000 0.00171 0.00171 2.32672 R4 2.74225 0.00134 0.00000 -0.06371 -0.06309 2.67916 R5 2.04907 0.00000 0.00000 -0.00214 -0.00214 2.04693 R6 2.84657 -0.00077 0.00000 -0.01480 -0.01447 2.83210 R7 2.05578 0.00000 0.00000 -0.00440 -0.00440 2.05138 R8 3.61373 -0.02730 0.00000 0.24173 0.24173 3.85546 R9 2.80711 0.00022 0.00000 0.00246 0.00216 2.80927 R10 2.31362 0.00001 0.00000 0.00194 0.00194 2.31556 R11 2.54066 0.00069 0.00000 -0.00047 -0.00109 2.53957 R12 2.05468 0.00000 0.00000 -0.00023 -0.00023 2.05445 R13 2.05486 0.00000 0.00000 -0.00017 -0.00017 2.05469 R14 2.88149 -0.00421 0.00000 -0.01494 -0.01506 2.86643 R15 2.84672 -0.00069 0.00000 -0.01189 -0.01197 2.83475 R16 2.08064 0.00000 0.00000 0.00377 0.00377 2.08441 R17 2.06092 -0.00001 0.00000 -0.00242 -0.00242 2.05850 R18 2.73736 -0.00165 0.00000 -0.05729 -0.05719 2.68017 R19 2.05509 0.00000 0.00000 -0.00305 -0.00305 2.05204 R20 2.60253 -0.00131 0.00000 0.03269 0.03281 2.63534 R21 2.05024 0.00000 0.00000 -0.00003 -0.00003 2.05021 R22 2.69363 0.00049 0.00000 -0.04873 -0.04874 2.64489 R23 2.05020 0.00000 0.00000 -0.00007 -0.00007 2.05013 R24 2.04924 0.00000 0.00000 -0.00144 -0.00144 2.04780 A1 2.04500 -0.00004 0.00000 -0.00489 -0.00433 2.04066 A2 2.15048 0.00000 0.00000 0.00387 0.00354 2.15402 A3 2.08745 0.00002 0.00000 0.00068 0.00035 2.08780 A4 2.11753 -0.00181 0.00000 0.00867 0.00791 2.12544 A5 1.98551 0.00019 0.00000 0.01981 0.01647 2.00198 A6 2.08165 0.00090 0.00000 0.02471 0.02151 2.10316 A7 2.06220 0.00308 0.00000 0.01627 0.01571 2.07791 A8 2.03737 0.00278 0.00000 0.03611 0.03389 2.07127 A9 1.85029 -0.01767 0.00000 -0.00801 -0.00777 1.84252 A10 1.92147 -0.00235 0.00000 0.02828 0.02484 1.94630 A11 1.79232 0.00943 0.00000 -0.03993 -0.04001 1.75231 A12 1.75140 0.00468 0.00000 -0.06440 -0.06360 1.68780 A13 2.05563 -0.00173 0.00000 -0.00652 -0.00585 2.04978 A14 2.12177 0.00091 0.00000 0.00545 0.00510 2.12687 A15 2.10568 0.00081 0.00000 0.00119 0.00084 2.10652 A16 2.12694 0.00044 0.00000 -0.00370 -0.00404 2.12291 A17 2.01786 -0.00025 0.00000 0.00138 0.00153 2.01939 A18 2.13789 -0.00014 0.00000 0.00261 0.00275 2.14064 A19 2.13617 0.00079 0.00000 -0.00263 -0.00300 2.13317 A20 2.01391 -0.00037 0.00000 0.00089 0.00106 2.01497 A21 2.13182 -0.00036 0.00000 0.00227 0.00243 2.13425 A22 1.72447 -0.00439 0.00000 0.02130 0.02036 1.74482 A23 1.89434 0.00141 0.00000 -0.01824 -0.01812 1.87622 A24 2.02099 0.00115 0.00000 0.01150 0.01156 2.03255 A25 1.90817 0.00423 0.00000 -0.01200 -0.01166 1.89651 A26 2.01903 -0.00138 0.00000 0.00758 0.00742 2.02644 A27 1.88897 -0.00074 0.00000 -0.01065 -0.01070 1.87826 A28 1.71849 -0.01610 0.00000 -0.04873 -0.04830 1.67019 A29 1.80289 -0.00386 0.00000 -0.03205 -0.03127 1.77162 A30 1.83865 0.01217 0.00000 -0.03272 -0.03214 1.80651 A31 1.81472 0.00555 0.00000 0.02683 0.02437 1.83910 A32 2.11336 0.00087 0.00000 0.02180 0.01908 2.13245 A33 2.11064 -0.00251 0.00000 0.03193 0.02990 2.14055 A34 1.89778 -0.00321 0.00000 0.00313 0.00277 1.90055 A35 2.17565 0.00245 0.00000 0.00512 0.00528 2.18094 A36 2.19691 0.00025 0.00000 -0.00909 -0.00890 2.18801 A37 1.89790 -0.00063 0.00000 0.00469 0.00422 1.90212 A38 2.19782 0.00022 0.00000 -0.00831 -0.00809 2.18972 A39 2.18138 -0.00008 0.00000 0.00435 0.00458 2.18596 A40 1.85225 0.00169 0.00000 0.02301 0.02009 1.87234 A41 2.16524 -0.00143 0.00000 0.00786 0.00566 2.17090 A42 2.17632 -0.00069 0.00000 0.01830 0.01639 2.19272 D1 -0.09219 -0.00023 0.00000 0.03932 0.03938 -0.05280 D2 -2.76763 0.00109 0.00000 -0.08516 -0.08524 -2.85288 D3 3.02486 -0.00091 0.00000 0.02340 0.02350 3.04835 D4 0.34941 0.00041 0.00000 -0.10108 -0.10113 0.24828 D5 0.14874 -0.00146 0.00000 -0.03476 -0.03467 0.11407 D6 -3.04628 -0.00037 0.00000 -0.02350 -0.02342 -3.06970 D7 -2.96923 -0.00081 0.00000 -0.01949 -0.01946 -2.98870 D8 0.11894 0.00029 0.00000 -0.00824 -0.00822 0.11072 D9 -0.08082 0.00283 0.00000 -0.01445 -0.01428 -0.09510 D10 -2.43519 -0.00053 0.00000 -0.12771 -0.12863 -2.56383 D11 1.91557 0.00379 0.00000 -0.06159 -0.06176 1.85381 D12 2.56972 0.00120 0.00000 0.11510 0.11585 2.68557 D13 0.21535 -0.00216 0.00000 0.00184 0.00150 0.21685 D14 -1.71708 0.00216 0.00000 0.06796 0.06837 -1.64871 D15 0.20487 -0.00409 0.00000 -0.01852 -0.01886 0.18602 D16 -2.95205 -0.00463 0.00000 -0.00899 -0.00933 -2.96138 D17 2.60730 0.00102 0.00000 0.09150 0.09204 2.69933 D18 -0.54963 0.00048 0.00000 0.10102 0.10157 -0.44806 D19 -1.82293 0.00967 0.00000 0.01132 0.01116 -1.81177 D20 1.30333 0.00912 0.00000 0.02085 0.02069 1.32402 D21 -0.69326 -0.00104 0.00000 0.00082 0.00081 -0.69246 D22 1.16765 -0.00076 0.00000 0.00763 0.00719 1.17484 D23 -2.88544 0.00053 0.00000 0.01081 0.01032 -2.87512 D24 1.48142 -0.00110 0.00000 -0.00449 -0.00421 1.47721 D25 -2.94085 -0.00082 0.00000 0.00232 0.00217 -2.93868 D26 -0.71076 0.00047 0.00000 0.00550 0.00530 -0.70546 D27 -2.82046 0.00071 0.00000 -0.00711 -0.00646 -2.82692 D28 -0.95955 0.00100 0.00000 -0.00030 -0.00008 -0.95963 D29 1.27055 0.00228 0.00000 0.00288 0.00305 1.27360 D30 -0.15826 0.00276 0.00000 0.02730 0.02729 -0.13097 D31 3.01629 0.00120 0.00000 0.01766 0.01769 3.03398 D32 2.99852 0.00330 0.00000 0.01782 0.01783 3.01635 D33 -0.11012 0.00174 0.00000 0.00819 0.00824 -0.10188 D34 -0.02113 0.00029 0.00000 0.00155 0.00161 -0.01952 D35 -3.10572 -0.00088 0.00000 -0.01041 -0.01034 -3.11606 D36 3.08523 0.00196 0.00000 0.01181 0.01185 3.09707 D37 0.00064 0.00079 0.00000 -0.00014 -0.00011 0.00053 D38 1.24272 -0.00845 0.00000 0.04861 0.04871 1.29142 D39 -0.60841 -0.00077 0.00000 0.09105 0.09148 -0.51692 D40 -3.05581 -0.00459 0.00000 -0.01804 -0.01819 -3.07400 D41 -3.05245 -0.00525 0.00000 0.03886 0.03873 -3.01372 D42 1.37961 0.00242 0.00000 0.08131 0.08151 1.46112 D43 -1.06779 -0.00140 0.00000 -0.02778 -0.02817 -1.09596 D44 -0.92479 -0.00432 0.00000 0.01871 0.01863 -0.90616 D45 -2.77592 0.00335 0.00000 0.06116 0.06141 -2.71451 D46 1.05987 -0.00047 0.00000 -0.04793 -0.04827 1.01160 D47 0.58939 0.00176 0.00000 -0.10060 -0.10091 0.48848 D48 -2.97817 0.00077 0.00000 0.01468 0.01438 -2.96378 D49 -1.38777 0.00081 0.00000 -0.08613 -0.08611 -1.47388 D50 1.32786 -0.00018 0.00000 0.02915 0.02919 1.35705 D51 2.75829 -0.00056 0.00000 -0.06799 -0.06808 2.69021 D52 -0.80926 -0.00155 0.00000 0.04729 0.04722 -0.76205 D53 -1.35222 0.01577 0.00000 -0.00117 -0.00122 -1.35344 D54 1.62615 0.01250 0.00000 -0.00741 -0.00747 1.61869 D55 0.43491 -0.00103 0.00000 -0.05529 -0.05586 0.37905 D56 -2.86990 -0.00431 0.00000 -0.06154 -0.06211 -2.93201 D57 2.88367 0.00446 0.00000 0.04852 0.04904 2.93271 D58 -0.42114 0.00119 0.00000 0.04228 0.04280 -0.37834 D59 -0.05214 0.00394 0.00000 -0.00956 -0.00952 -0.06166 D60 2.97546 -0.00062 0.00000 -0.00225 -0.00229 2.97317 D61 -3.02802 0.00701 0.00000 -0.00491 -0.00491 -3.03293 D62 -0.00042 0.00245 0.00000 0.00240 0.00232 0.00190 D63 -0.36048 -0.00416 0.00000 0.07207 0.07242 -0.28807 D64 -3.07266 -0.00294 0.00000 -0.04090 -0.04138 -3.11404 D65 2.89376 0.00032 0.00000 0.06587 0.06624 2.96000 D66 0.18159 0.00154 0.00000 -0.04710 -0.04756 0.13402 Item Value Threshold Converged? Maximum Force 0.027304 0.000450 NO RMS Force 0.004571 0.000300 NO Maximum Displacement 0.126483 0.001800 NO RMS Displacement 0.031419 0.001200 NO Predicted change in Energy= 3.966458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196393 -1.461963 -0.260630 2 6 0 -0.129791 -0.715490 -0.933867 3 6 0 -0.068193 0.700300 -0.891916 4 6 0 -1.187250 1.458662 -0.244885 5 6 0 -2.184981 0.677300 0.532283 6 6 0 -2.181710 -0.666577 0.533612 7 1 0 0.386616 -1.265488 -1.711120 8 1 0 0.326050 1.230279 -1.753369 9 1 0 -2.923157 1.262569 1.074951 10 1 0 -2.920422 -1.248571 1.079321 11 8 0 -1.283393 2.676487 -0.340376 12 8 0 -1.334154 -2.681815 -0.355270 13 6 0 1.148567 0.048129 1.382221 14 6 0 1.462439 1.144309 0.381870 15 6 0 2.583886 0.676150 -0.349369 16 6 0 2.645471 -0.712867 -0.241489 17 6 0 1.628019 -1.148548 0.615189 18 1 0 1.807945 0.195950 2.254015 19 1 0 0.123443 0.003864 1.747959 20 1 0 1.307622 2.195094 0.607809 21 1 0 3.186250 1.281295 -1.018708 22 1 0 3.303748 -1.359877 -0.811597 23 1 0 1.445381 -2.176008 0.907187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465644 0.000000 3 C 2.519274 1.417750 0.000000 4 C 2.920682 2.513931 1.498683 0.000000 5 C 2.486456 2.883273 2.551405 1.486602 0.000000 6 C 1.494760 2.523144 2.892653 2.472176 1.343882 7 H 2.156025 1.083188 2.177675 3.471007 3.926881 8 H 3.434279 2.159952 1.085544 2.148897 3.440243 9 H 3.491212 3.968748 3.512197 2.189473 1.087167 10 H 2.193919 3.482057 3.977322 3.476568 2.132863 11 O 4.140133 3.631603 2.384581 1.225341 2.360328 12 O 1.231248 2.377330 3.650938 4.144552 3.577053 13 C 3.237001 2.753466 2.660363 3.176966 3.497255 14 C 3.778208 2.779427 2.040223 2.740892 3.680271 15 C 4.343951 3.105212 2.707113 3.852883 4.849681 16 C 3.914260 2.860328 3.127950 4.405145 5.085721 17 C 2.973649 2.382647 2.926899 3.932303 4.228423 18 H 4.254193 3.840330 3.697451 4.100017 4.374873 19 H 2.815146 2.788151 2.736912 2.793883 2.694477 20 H 4.516453 3.593663 2.525163 2.737482 3.808895 21 H 5.225678 3.871754 3.308328 4.444971 5.623212 22 H 4.534893 3.495622 3.952311 5.332390 6.006850 23 H 2.975337 2.829092 3.714946 4.633448 4.632650 6 7 8 9 10 6 C 0.000000 7 H 3.463209 0.000000 8 H 3.888085 2.496859 0.000000 9 H 2.136445 5.010774 4.307874 0.000000 10 H 1.087295 4.327048 4.970756 2.511146 0.000000 11 O 3.570282 4.495224 2.584255 2.586724 4.483469 12 O 2.360010 2.608708 4.473861 4.486494 2.574585 13 C 3.510226 3.446000 3.450498 4.260072 4.281338 14 C 4.072120 3.368253 2.420334 4.441598 5.042003 15 C 5.029262 3.233005 2.715898 5.718399 6.003592 16 C 4.889233 2.750933 3.382501 6.053509 5.745493 17 C 3.840961 2.639407 3.600557 5.170886 4.573154 18 H 4.429570 4.458505 4.396018 4.991111 5.081732 19 H 2.690328 3.694014 3.715433 3.364380 3.358688 20 H 4.513326 4.266299 2.733041 4.357444 5.473346 21 H 5.917677 3.847531 2.953486 6.458220 6.934940 22 H 5.690387 3.054130 4.057404 7.015028 6.506017 23 H 3.946357 2.967417 4.464779 5.562021 4.466543 11 12 13 14 15 11 O 0.000000 12 O 5.358563 0.000000 13 C 3.973668 4.078649 0.000000 14 C 3.226268 4.796200 1.516848 0.000000 15 C 4.353995 5.160135 2.335156 1.418283 0.000000 16 C 5.189747 4.441521 2.335866 2.288503 1.394561 17 C 4.901053 3.473782 1.500083 2.310639 2.274550 18 H 4.737120 4.996267 1.103021 2.126896 2.758674 19 H 3.671955 3.709587 1.089313 2.227044 3.302201 20 H 2.800742 5.629453 2.287896 1.085893 2.202777 21 H 4.731216 6.048177 3.381909 2.225288 1.084923 22 H 6.128307 4.844160 3.382325 3.329524 2.208453 23 H 5.705202 3.094423 2.293587 3.361660 3.318122 16 17 18 19 20 16 C 0.000000 17 C 1.399616 0.000000 18 H 2.784769 2.127393 0.000000 19 H 3.291236 2.207933 1.769332 0.000000 20 H 3.311704 3.358966 2.637592 2.739290 0.000000 21 H 2.207532 3.316903 3.713275 4.320540 2.647608 22 H 1.084883 2.210983 3.749133 4.304120 4.317064 23 H 2.213696 1.083648 2.751650 2.684447 4.383507 21 22 23 21 H 0.000000 22 H 2.651884 0.000000 23 H 4.323499 2.659664 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.183891 1.473232 -0.269186 2 6 0 0.127270 0.709696 -0.939019 3 6 0 0.080664 -0.706264 -0.885164 4 6 0 1.205872 -1.447085 -0.228552 5 6 0 2.192954 -0.648517 0.544717 6 6 0 2.175337 0.695211 0.534572 7 1 0 -0.392725 1.247512 -1.722381 8 1 0 -0.305405 -1.247733 -1.743167 9 1 0 2.935759 -1.221223 1.094426 10 1 0 2.906213 1.289691 1.077366 11 8 0 1.315283 -2.664580 -0.313380 12 8 0 1.308899 2.693638 -0.373844 13 6 0 -1.149566 -0.047838 1.379905 14 6 0 -1.448824 -1.155776 0.388066 15 6 0 -2.573081 -0.705873 -0.350282 16 6 0 -2.649799 0.683274 -0.254429 17 6 0 -1.639539 1.137080 0.601351 18 1 0 -1.809850 -0.195286 2.251076 19 1 0 -0.126036 0.010498 1.748126 20 1 0 -1.283457 -2.202886 0.623394 21 1 0 -3.167013 -1.323094 -1.016121 22 1 0 -3.313290 1.318335 -0.831879 23 1 0 -1.468724 2.168879 0.885084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1249940 0.8870814 0.5923808 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.1234424956 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= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002448 0.001391 -0.005826 Ang= 0.74 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. 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) = -575.525629133 A.U. after 14 cycles NFock= 14 Conv=0.92D-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 -0.002162096 -0.000565473 -0.000142050 2 6 0.005122792 -0.002067315 0.002738052 3 6 -0.000787984 0.001631166 -0.000551661 4 6 0.000160306 0.000180597 0.000232994 5 6 0.000010576 0.000178729 0.000099553 6 6 -0.000081637 -0.000396238 0.000073963 7 1 -0.000748780 0.000002727 -0.000706437 8 1 0.000611054 0.000030013 0.000117370 9 1 -0.000077737 -0.000013840 -0.000073302 10 1 -0.000044315 -0.000015015 -0.000075644 11 8 -0.000095689 -0.000020479 -0.000102165 12 8 0.000530593 0.000485612 0.000242828 13 6 0.001543448 0.000991651 0.002478716 14 6 -0.000923927 0.000227949 0.000894958 15 6 0.000420748 0.000301675 -0.001707037 16 6 0.002544185 -0.000173477 -0.000771442 17 6 -0.005866036 -0.000824899 -0.003188019 18 1 -0.000144379 -0.000227592 0.000004515 19 1 0.000035326 0.000127219 0.000180603 20 1 -0.000772871 0.000135810 -0.000569090 21 1 0.000211217 0.000198386 0.000292614 22 1 0.000134599 -0.000086634 0.000164196 23 1 0.000380608 -0.000100571 0.000366483 ------------------------------------------------------------------- Cartesian Forces: Max 0.005866036 RMS 0.001303985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003366826 RMS 0.000895891 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06825 0.00114 0.00517 0.00708 0.01000 Eigenvalues --- 0.01224 0.01371 0.01711 0.01893 0.02062 Eigenvalues --- 0.02190 0.02307 0.02969 0.03517 0.03713 Eigenvalues --- 0.04066 0.04253 0.04436 0.04793 0.05157 Eigenvalues --- 0.05638 0.06222 0.06455 0.07016 0.09239 Eigenvalues --- 0.09802 0.10236 0.10504 0.10789 0.11054 Eigenvalues --- 0.11420 0.13995 0.14788 0.18020 0.19609 Eigenvalues --- 0.20178 0.20520 0.22171 0.22531 0.23520 Eigenvalues --- 0.25254 0.26768 0.28411 0.28887 0.30411 Eigenvalues --- 0.32024 0.32893 0.33944 0.35394 0.35572 Eigenvalues --- 0.36030 0.36140 0.36207 0.36619 0.36655 Eigenvalues --- 0.36845 0.37063 0.37661 0.40927 0.50730 Eigenvalues --- 0.56674 0.79966 0.82656 Eigenvectors required to have negative eigenvalues: R8 D38 D47 R4 D63 1 -0.55371 -0.23419 0.21267 0.19507 -0.18354 D39 D53 R22 D4 A30 1 -0.17819 0.17627 0.15781 0.15480 0.15205 RFO step: Lambda0=8.456268378D-04 Lambda=-2.57545971D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04927262 RMS(Int)= 0.00595601 Iteration 2 RMS(Cart)= 0.01312536 RMS(Int)= 0.00067760 Iteration 3 RMS(Cart)= 0.00002405 RMS(Int)= 0.00067750 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00067750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76966 0.00126 0.00000 0.02377 0.02384 2.79350 R2 2.82469 -0.00001 0.00000 -0.00482 -0.00512 2.81956 R3 2.32672 -0.00056 0.00000 -0.00533 -0.00533 2.32140 R4 2.67916 0.00194 0.00000 -0.01569 -0.01532 2.66384 R5 2.04693 0.00015 0.00000 0.00058 0.00058 2.04751 R6 2.83210 0.00009 0.00000 -0.02652 -0.02621 2.80589 R7 2.05138 0.00014 0.00000 -0.00425 -0.00425 2.04713 R8 3.85546 -0.00286 0.00000 0.26555 0.26555 4.12101 R9 2.80927 0.00031 0.00000 0.00695 0.00686 2.81613 R10 2.31556 0.00000 0.00000 0.00324 0.00324 2.31880 R11 2.53957 0.00044 0.00000 -0.00042 -0.00079 2.53878 R12 2.05445 0.00001 0.00000 -0.00003 -0.00003 2.05441 R13 2.05469 0.00000 0.00000 -0.00020 -0.00020 2.05449 R14 2.86643 -0.00002 0.00000 -0.01121 -0.01051 2.85592 R15 2.83475 0.00112 0.00000 0.01249 0.01229 2.84704 R16 2.08441 -0.00011 0.00000 -0.00059 -0.00059 2.08382 R17 2.05850 0.00002 0.00000 0.00000 0.00000 2.05851 R18 2.68017 0.00127 0.00000 -0.02412 -0.02366 2.65651 R19 2.05204 0.00012 0.00000 -0.00294 -0.00294 2.04910 R20 2.63534 0.00049 0.00000 0.00768 0.00736 2.64270 R21 2.05021 0.00005 0.00000 0.00011 0.00011 2.05032 R22 2.64489 0.00230 0.00000 0.00731 0.00663 2.65152 R23 2.05013 0.00005 0.00000 0.00000 0.00000 2.05013 R24 2.04780 0.00013 0.00000 0.00121 0.00121 2.04901 A1 2.04066 0.00025 0.00000 0.00358 0.00366 2.04432 A2 2.15402 -0.00043 0.00000 -0.01033 -0.01042 2.14360 A3 2.08780 0.00018 0.00000 0.00725 0.00717 2.09497 A4 2.12544 -0.00081 0.00000 -0.01334 -0.01315 2.11229 A5 2.00198 0.00007 0.00000 -0.01023 -0.01128 1.99070 A6 2.10316 0.00044 0.00000 0.00283 0.00162 2.10479 A7 2.07791 0.00038 0.00000 0.02044 0.01886 2.09677 A8 2.07127 0.00049 0.00000 0.02439 0.02089 2.09215 A9 1.84252 -0.00337 0.00000 -0.04847 -0.04830 1.79423 A10 1.94630 -0.00026 0.00000 0.02834 0.02605 1.97236 A11 1.75231 0.00218 0.00000 -0.01876 -0.01836 1.73395 A12 1.68780 0.00046 0.00000 -0.04714 -0.04650 1.64131 A13 2.04978 -0.00008 0.00000 -0.00215 -0.00158 2.04820 A14 2.12687 0.00007 0.00000 0.00943 0.00908 2.13596 A15 2.10652 0.00001 0.00000 -0.00719 -0.00754 2.09897 A16 2.12291 0.00028 0.00000 0.00304 0.00288 2.12579 A17 2.01939 -0.00012 0.00000 -0.00169 -0.00162 2.01777 A18 2.14064 -0.00015 0.00000 -0.00147 -0.00141 2.13923 A19 2.13317 0.00011 0.00000 -0.00495 -0.00532 2.12785 A20 2.01497 -0.00007 0.00000 0.00181 0.00197 2.01693 A21 2.13425 -0.00003 0.00000 0.00354 0.00370 2.13795 A22 1.74482 -0.00093 0.00000 0.00116 0.00248 1.74730 A23 1.87622 0.00065 0.00000 0.00496 0.00490 1.88112 A24 2.03255 0.00008 0.00000 0.00094 0.00031 2.03286 A25 1.89651 0.00120 0.00000 -0.00382 -0.00417 1.89234 A26 2.02644 -0.00054 0.00000 0.00008 -0.00035 2.02609 A27 1.87826 -0.00028 0.00000 -0.00297 -0.00279 1.87548 A28 1.67019 -0.00241 0.00000 -0.06054 -0.06052 1.60967 A29 1.77162 -0.00121 0.00000 -0.04714 -0.04691 1.72471 A30 1.80651 0.00218 0.00000 -0.01186 -0.01083 1.79568 A31 1.83910 0.00111 0.00000 0.01341 0.01126 1.85036 A32 2.13245 -0.00003 0.00000 0.02347 0.02065 2.15310 A33 2.14055 -0.00044 0.00000 0.03231 0.02998 2.17053 A34 1.90055 -0.00048 0.00000 0.00348 0.00443 1.90498 A35 2.18094 0.00033 0.00000 0.00079 0.00024 2.18118 A36 2.18801 0.00008 0.00000 -0.00108 -0.00166 2.18635 A37 1.90212 -0.00049 0.00000 -0.00174 -0.00185 1.90027 A38 2.18972 0.00030 0.00000 -0.00016 -0.00017 2.18955 A39 2.18596 0.00009 0.00000 0.00007 0.00004 2.18600 A40 1.87234 0.00024 0.00000 -0.00975 -0.01055 1.86179 A41 2.17090 -0.00032 0.00000 -0.00479 -0.00539 2.16551 A42 2.19272 -0.00018 0.00000 -0.00525 -0.00605 2.18666 D1 -0.05280 -0.00027 0.00000 -0.02517 -0.02493 -0.07774 D2 -2.85288 0.00055 0.00000 0.03915 0.03887 -2.81401 D3 3.04835 -0.00017 0.00000 -0.01052 -0.01031 3.03804 D4 0.24828 0.00064 0.00000 0.05379 0.05349 0.30177 D5 0.11407 -0.00020 0.00000 -0.01240 -0.01230 0.10178 D6 -3.06970 -0.00005 0.00000 -0.00197 -0.00192 -3.07162 D7 -2.98870 -0.00028 0.00000 -0.02604 -0.02606 -3.01476 D8 0.11072 -0.00012 0.00000 -0.01561 -0.01569 0.09503 D9 -0.09510 0.00081 0.00000 0.05332 0.05368 -0.04143 D10 -2.56383 -0.00006 0.00000 -0.07250 -0.07320 -2.63703 D11 1.85381 0.00136 0.00000 0.00605 0.00606 1.85987 D12 2.68557 -0.00014 0.00000 -0.01738 -0.01697 2.66860 D13 0.21685 -0.00101 0.00000 -0.14320 -0.14385 0.07300 D14 -1.64871 0.00040 0.00000 -0.06466 -0.06458 -1.71329 D15 0.18602 -0.00092 0.00000 -0.04750 -0.04808 0.13794 D16 -2.96138 -0.00086 0.00000 -0.03097 -0.03146 -2.99283 D17 2.69933 0.00014 0.00000 0.06876 0.06904 2.76837 D18 -0.44806 0.00020 0.00000 0.08530 0.08566 -0.36240 D19 -1.81177 0.00154 0.00000 0.01589 0.01576 -1.79601 D20 1.32402 0.00160 0.00000 0.03242 0.03238 1.35641 D21 -0.69246 -0.00028 0.00000 0.01957 0.01879 -0.67366 D22 1.17484 0.00008 0.00000 0.01086 0.01180 1.18664 D23 -2.87512 0.00000 0.00000 0.01994 0.01992 -2.85520 D24 1.47721 -0.00024 0.00000 0.01373 0.01333 1.49054 D25 -2.93868 0.00012 0.00000 0.00502 0.00634 -2.93235 D26 -0.70546 0.00004 0.00000 0.01410 0.01446 -0.69100 D27 -2.82692 0.00006 0.00000 0.02743 0.02613 -2.80079 D28 -0.95963 0.00042 0.00000 0.01872 0.01914 -0.94049 D29 1.27360 0.00034 0.00000 0.02780 0.02726 1.30086 D30 -0.13097 0.00048 0.00000 0.01402 0.01382 -0.11716 D31 3.03398 0.00031 0.00000 0.02002 0.01990 3.05388 D32 3.01635 0.00042 0.00000 -0.00237 -0.00249 3.01386 D33 -0.10188 0.00025 0.00000 0.00363 0.00359 -0.09829 D34 -0.01952 0.00007 0.00000 0.01651 0.01649 -0.00303 D35 -3.11606 -0.00010 0.00000 0.00543 0.00546 -3.11060 D36 3.09707 0.00026 0.00000 0.01010 0.00999 3.10706 D37 0.00053 0.00009 0.00000 -0.00099 -0.00104 -0.00051 D38 1.29142 -0.00253 0.00000 -0.05138 -0.05128 1.24014 D39 -0.51692 -0.00071 0.00000 0.01448 0.01464 -0.50229 D40 -3.07400 -0.00155 0.00000 -0.10080 -0.10109 3.10810 D41 -3.01372 -0.00139 0.00000 -0.05346 -0.05321 -3.06692 D42 1.46112 0.00043 0.00000 0.01240 0.01272 1.47383 D43 -1.09596 -0.00042 0.00000 -0.10288 -0.10301 -1.19897 D44 -0.90616 -0.00120 0.00000 -0.05288 -0.05286 -0.95902 D45 -2.71451 0.00061 0.00000 0.01298 0.01306 -2.70145 D46 1.01160 -0.00023 0.00000 -0.10231 -0.10266 0.90894 D47 0.48848 0.00110 0.00000 0.00205 0.00242 0.49090 D48 -2.96378 0.00026 0.00000 -0.06201 -0.06169 -3.02548 D49 -1.47388 0.00039 0.00000 -0.00269 -0.00270 -1.47657 D50 1.35705 -0.00045 0.00000 -0.06675 -0.06681 1.29024 D51 2.69021 0.00020 0.00000 0.00413 0.00443 2.69464 D52 -0.76205 -0.00064 0.00000 -0.05993 -0.05969 -0.82174 D53 -1.35344 0.00269 0.00000 0.04449 0.04440 -1.30904 D54 1.61869 0.00227 0.00000 0.06404 0.06391 1.68259 D55 0.37905 0.00003 0.00000 -0.03144 -0.03174 0.34731 D56 -2.93201 -0.00040 0.00000 -0.01189 -0.01223 -2.94424 D57 2.93271 0.00105 0.00000 0.08075 0.08143 3.01415 D58 -0.37834 0.00063 0.00000 0.10030 0.10094 -0.27740 D59 -0.06166 0.00104 0.00000 0.03788 0.03781 -0.02385 D60 2.97317 0.00002 0.00000 0.01971 0.01975 2.99293 D61 -3.03293 0.00144 0.00000 0.01800 0.01800 -3.01493 D62 0.00190 0.00042 0.00000 -0.00016 -0.00006 0.00184 D63 -0.28807 -0.00139 0.00000 -0.02377 -0.02358 -0.31165 D64 -3.11404 -0.00051 0.00000 0.04122 0.04139 -3.07265 D65 2.96000 -0.00039 0.00000 -0.00564 -0.00556 2.95444 D66 0.13402 0.00050 0.00000 0.05936 0.05942 0.19344 Item Value Threshold Converged? Maximum Force 0.003367 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.162159 0.001800 NO RMS Displacement 0.047255 0.001200 NO Predicted change in Energy=-1.035612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177021 -1.468941 -0.215906 2 6 0 -0.109122 -0.722498 -0.914235 3 6 0 -0.098735 0.687024 -0.929716 4 6 0 -1.198113 1.447744 -0.283695 5 6 0 -2.187045 0.673715 0.518601 6 6 0 -2.176211 -0.669310 0.551181 7 1 0 0.384685 -1.286248 -1.696730 8 1 0 0.347430 1.214159 -1.764335 9 1 0 -2.929200 1.265988 1.048044 10 1 0 -2.909290 -1.245935 1.109825 11 8 0 -1.313715 2.663622 -0.401779 12 8 0 -1.278807 -2.691974 -0.269460 13 6 0 1.146841 0.048470 1.380392 14 6 0 1.523518 1.173402 0.444103 15 6 0 2.603099 0.697087 -0.319966 16 6 0 2.619632 -0.700356 -0.269368 17 6 0 1.570062 -1.137305 0.552972 18 1 0 1.805008 0.110293 2.262980 19 1 0 0.118497 0.039379 1.739604 20 1 0 1.346019 2.219603 0.667135 21 1 0 3.226002 1.308039 -0.964880 22 1 0 3.257034 -1.344137 -0.866222 23 1 0 1.375422 -2.168637 0.825278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478259 0.000000 3 C 2.514042 1.409645 0.000000 4 C 2.917548 2.508672 1.484813 0.000000 5 C 2.480044 2.884474 2.541424 1.490230 0.000000 6 C 1.492049 2.534389 2.889395 2.477016 1.343464 7 H 2.159894 1.083493 2.171591 3.460727 3.919559 8 H 3.452623 2.163735 1.083293 2.153035 3.453612 9 H 3.485331 3.969566 3.501180 2.191626 1.087149 10 H 2.192726 3.494531 3.974327 3.482230 2.134535 11 O 4.138999 3.630354 2.379461 1.227057 2.359986 12 O 1.228430 2.379650 3.639524 4.140529 3.574045 13 C 3.201724 2.727113 2.701075 3.197805 3.499773 14 C 3.835427 2.846934 2.180745 2.830588 3.744799 15 C 4.357960 3.118416 2.769802 3.874792 4.863046 16 C 3.874036 2.804004 3.122563 4.380606 5.060939 17 C 2.871867 2.268132 2.882955 3.878825 4.170951 18 H 4.187045 3.801595 3.761670 4.158493 4.392810 19 H 2.788801 2.770402 2.755341 2.794761 2.684912 20 H 4.555310 3.643367 2.643113 2.823553 3.859323 21 H 5.259201 3.904958 3.382421 4.478429 5.648377 22 H 4.483228 3.423411 3.923115 5.289827 5.968873 23 H 2.844047 2.705752 3.661685 4.575053 4.567733 6 7 8 9 10 6 C 0.000000 7 H 3.462933 0.000000 8 H 3.908687 2.501599 0.000000 9 H 2.135239 5.002952 4.318387 0.000000 10 H 1.087191 4.327660 4.991902 2.512762 0.000000 11 O 3.572180 4.490316 2.591699 2.581697 4.485024 12 O 2.360075 2.603915 4.487447 4.486098 2.579133 13 C 3.499353 3.439626 3.447781 4.266956 4.266250 14 C 4.134616 3.453981 2.502408 4.494443 5.093738 15 C 5.046557 3.278789 2.727932 5.727253 6.017148 16 C 4.865631 2.715809 3.326139 6.032546 5.724404 17 C 3.775392 2.547246 3.520530 5.124868 4.515139 18 H 4.403196 4.432487 4.422932 5.022392 5.039218 19 H 2.679603 3.692767 3.702716 3.357273 3.349052 20 H 4.556903 4.336244 2.814275 4.396813 5.505777 21 H 5.949139 3.916505 2.989000 6.476121 6.961968 22 H 5.655490 2.990565 3.977094 6.981880 6.475952 23 H 3.864868 2.849682 4.382485 5.511446 4.392164 11 12 13 14 15 11 O 0.000000 12 O 5.357345 0.000000 13 C 4.008677 4.014451 0.000000 14 C 3.314539 4.827352 1.511288 0.000000 15 C 4.383536 5.153395 2.330795 1.405764 0.000000 16 C 5.177364 4.377713 2.334857 2.285054 1.398457 17 C 4.865673 3.348051 1.506586 2.313739 2.279075 18 H 4.831859 4.876050 1.102709 2.125500 2.766385 19 H 3.677418 3.667299 1.089315 2.222255 3.293578 20 H 2.900675 5.647169 2.293954 1.084337 2.207413 21 H 4.771134 6.064406 3.377828 2.214004 1.084982 22 H 6.096686 4.769344 3.382238 3.325662 2.211927 23 H 5.664614 2.918435 2.296947 3.366964 3.321317 16 17 18 19 20 16 C 0.000000 17 C 1.403126 0.000000 18 H 2.780926 2.129748 0.000000 19 H 3.292241 2.213532 1.767277 0.000000 20 H 3.320435 3.366313 2.684508 2.722201 0.000000 21 H 2.210221 3.320501 3.724635 4.310490 2.651181 22 H 1.084882 2.214218 3.743748 4.307534 4.324743 23 H 2.214081 1.084288 2.728562 2.700220 4.391187 21 22 23 21 H 0.000000 22 H 2.654192 0.000000 23 H 4.326268 2.661096 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.172955 1.469800 -0.256385 2 6 0 0.109521 0.698636 -0.934370 3 6 0 0.107084 -0.710822 -0.911531 4 6 0 1.210510 -1.447484 -0.244859 5 6 0 2.194787 -0.646364 0.536288 6 6 0 2.176372 0.696968 0.532345 7 1 0 -0.387187 1.238112 -1.731994 8 1 0 -0.335815 -1.262959 -1.731598 9 1 0 2.940086 -1.219829 1.081777 10 1 0 2.905997 1.292693 1.075248 11 8 0 1.333004 -2.665451 -0.329826 12 8 0 1.267864 2.691481 -0.343146 13 6 0 -1.142867 -0.016751 1.380127 14 6 0 -1.512875 -1.168825 0.474692 15 6 0 -2.594860 -0.719556 -0.302249 16 6 0 -2.619286 0.678631 -0.289660 17 6 0 -1.572480 1.143688 0.520699 18 1 0 -1.800978 -0.058274 2.263944 19 1 0 -0.114714 0.007905 1.739156 20 1 0 -1.329558 -2.207559 0.726114 21 1 0 -3.214087 -1.351318 -0.930436 22 1 0 -3.260102 1.302342 -0.903915 23 1 0 -1.383750 2.183123 0.764905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1245983 0.8909565 0.5935927 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.3510595690 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= 215 RedAO= T EigKep= 5.90D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003264 -0.000897 -0.000019 Ang= 0.39 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. 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) = -575.526365812 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 -0.001041887 0.000384909 -0.001016907 2 6 0.001312748 -0.001498563 0.001460968 3 6 -0.001161811 0.000197072 -0.001422037 4 6 -0.000484289 0.000382197 0.000606003 5 6 -0.000027685 0.000356757 -0.000154524 6 6 0.000144833 -0.000351169 0.000032891 7 1 -0.000966126 0.000221721 -0.000618420 8 1 0.000426892 0.000253321 -0.000414571 9 1 -0.000042225 0.000011559 -0.000053002 10 1 -0.000004043 -0.000016366 -0.000020109 11 8 -0.000031056 0.000364780 -0.000034631 12 8 0.000225271 -0.000418789 0.000116366 13 6 0.000122631 0.000036769 0.001436808 14 6 -0.000267821 -0.001296400 0.002001192 15 6 0.001280994 0.001076012 -0.002472122 16 6 0.000573522 -0.000805803 0.000961128 17 6 -0.000921951 0.000688913 -0.000974617 18 1 0.000114321 -0.000333524 -0.000061754 19 1 0.000058599 0.000269428 0.000276940 20 1 -0.000292029 0.000337394 -0.000206723 21 1 0.000253863 0.000029901 0.000092553 22 1 0.000088451 -0.000008178 0.000079486 23 1 0.000638797 0.000118058 0.000385082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472122 RMS 0.000733232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210512 RMS 0.000487339 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07084 0.00433 0.00518 0.00708 0.01008 Eigenvalues --- 0.01224 0.01377 0.01710 0.01894 0.02064 Eigenvalues --- 0.02190 0.02309 0.02962 0.03509 0.03733 Eigenvalues --- 0.04079 0.04250 0.04427 0.04819 0.05136 Eigenvalues --- 0.05741 0.06219 0.06439 0.07023 0.09286 Eigenvalues --- 0.09830 0.10267 0.10517 0.10808 0.11061 Eigenvalues --- 0.11426 0.13988 0.14799 0.17995 0.19593 Eigenvalues --- 0.20163 0.20510 0.22150 0.22528 0.23464 Eigenvalues --- 0.25248 0.26762 0.28400 0.28884 0.30404 Eigenvalues --- 0.32027 0.32892 0.33929 0.35395 0.35568 Eigenvalues --- 0.36030 0.36140 0.36207 0.36619 0.36656 Eigenvalues --- 0.36846 0.37063 0.37655 0.40957 0.50722 Eigenvalues --- 0.56671 0.79967 0.82656 Eigenvectors required to have negative eigenvalues: R8 D38 D47 R4 D39 1 0.60331 0.22021 -0.20556 -0.19503 0.17862 D63 D53 R22 A30 D10 1 0.17322 -0.16625 -0.15378 -0.15293 -0.14944 RFO step: Lambda0=2.435176411D-05 Lambda=-3.60471296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01385652 RMS(Int)= 0.00023996 Iteration 2 RMS(Cart)= 0.00021189 RMS(Int)= 0.00016204 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79350 0.00006 0.00000 0.00741 0.00749 2.80099 R2 2.81956 0.00001 0.00000 -0.00205 -0.00207 2.81750 R3 2.32140 0.00039 0.00000 -0.00108 -0.00108 2.32031 R4 2.66384 0.00121 0.00000 0.00381 0.00390 2.66774 R5 2.04751 -0.00011 0.00000 0.00043 0.00043 2.04794 R6 2.80589 0.00090 0.00000 -0.00356 -0.00354 2.80235 R7 2.04713 0.00062 0.00000 0.00101 0.00101 2.04814 R8 4.12101 0.00221 0.00000 0.06645 0.06645 4.18746 R9 2.81613 -0.00005 0.00000 0.00096 0.00089 2.81701 R10 2.31880 0.00037 0.00000 0.00124 0.00124 2.32004 R11 2.53878 0.00047 0.00000 0.00077 0.00068 2.53946 R12 2.05441 0.00001 0.00000 0.00007 0.00007 2.05448 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.85592 0.00028 0.00000 -0.00452 -0.00453 2.85139 R15 2.84704 0.00003 0.00000 0.00391 0.00398 2.85102 R16 2.08382 0.00000 0.00000 -0.00031 -0.00031 2.08351 R17 2.05851 0.00003 0.00000 0.00051 0.00051 2.05902 R18 2.65651 0.00187 0.00000 0.00229 0.00225 2.65876 R19 2.04910 0.00033 0.00000 0.00058 0.00058 2.04968 R20 2.64270 0.00045 0.00000 0.00045 0.00041 2.64311 R21 2.05032 0.00011 0.00000 -0.00012 -0.00012 2.05020 R22 2.65152 0.00017 0.00000 0.00511 0.00512 2.65664 R23 2.05013 0.00001 0.00000 0.00012 0.00012 2.05025 R24 2.04901 -0.00013 0.00000 0.00033 0.00033 2.04934 A1 2.04432 0.00004 0.00000 0.00194 0.00206 2.04639 A2 2.14360 -0.00017 0.00000 -0.00395 -0.00402 2.13958 A3 2.09497 0.00013 0.00000 0.00219 0.00212 2.09709 A4 2.11229 -0.00003 0.00000 -0.00786 -0.00836 2.10393 A5 1.99070 -0.00012 0.00000 -0.01027 -0.01120 1.97950 A6 2.10479 -0.00011 0.00000 -0.00807 -0.00899 2.09580 A7 2.09677 -0.00023 0.00000 0.00759 0.00749 2.10426 A8 2.09215 -0.00003 0.00000 0.00281 0.00248 2.09463 A9 1.79423 0.00136 0.00000 -0.01742 -0.01743 1.77679 A10 1.97236 0.00012 0.00000 0.00672 0.00653 1.97888 A11 1.73395 -0.00053 0.00000 -0.00469 -0.00465 1.72930 A12 1.64131 -0.00064 0.00000 -0.01051 -0.01048 1.63083 A13 2.04820 -0.00006 0.00000 -0.00201 -0.00201 2.04619 A14 2.13596 0.00003 0.00000 0.00292 0.00291 2.13887 A15 2.09897 0.00003 0.00000 -0.00096 -0.00097 2.09800 A16 2.12579 0.00008 0.00000 0.00146 0.00136 2.12715 A17 2.01777 -0.00005 0.00000 -0.00037 -0.00032 2.01746 A18 2.13923 -0.00004 0.00000 -0.00115 -0.00110 2.13813 A19 2.12785 0.00017 0.00000 -0.00009 -0.00013 2.12772 A20 2.01693 -0.00010 0.00000 0.00010 0.00013 2.01706 A21 2.13795 -0.00007 0.00000 -0.00003 -0.00001 2.13794 A22 1.74730 -0.00041 0.00000 -0.00413 -0.00396 1.74334 A23 1.88112 0.00027 0.00000 0.00421 0.00412 1.88524 A24 2.03286 0.00000 0.00000 -0.00133 -0.00135 2.03151 A25 1.89234 -0.00017 0.00000 -0.00642 -0.00642 1.88592 A26 2.02609 0.00040 0.00000 0.00559 0.00550 2.03159 A27 1.87548 -0.00011 0.00000 0.00145 0.00149 1.87696 A28 1.60967 0.00161 0.00000 -0.00987 -0.00983 1.59984 A29 1.72471 -0.00001 0.00000 -0.01319 -0.01313 1.71158 A30 1.79568 -0.00098 0.00000 -0.00660 -0.00658 1.78910 A31 1.85036 0.00028 0.00000 0.00649 0.00634 1.85670 A32 2.15310 -0.00028 0.00000 0.00524 0.00510 2.15819 A33 2.17053 -0.00017 0.00000 0.00288 0.00266 2.17318 A34 1.90498 -0.00069 0.00000 -0.00467 -0.00470 1.90028 A35 2.18118 0.00039 0.00000 0.00302 0.00295 2.18413 A36 2.18635 0.00036 0.00000 0.00420 0.00414 2.19049 A37 1.90027 0.00004 0.00000 0.00063 0.00069 1.90096 A38 2.18955 -0.00003 0.00000 0.00007 0.00001 2.18956 A39 2.18600 0.00001 0.00000 -0.00167 -0.00171 2.18429 A40 1.86179 0.00061 0.00000 -0.00382 -0.00415 1.85764 A41 2.16551 -0.00035 0.00000 -0.00603 -0.00670 2.15880 A42 2.18666 -0.00045 0.00000 -0.01070 -0.01126 2.17540 D1 -0.07774 -0.00036 0.00000 -0.03086 -0.03073 -0.10847 D2 -2.81401 0.00032 0.00000 0.03791 0.03782 -2.77619 D3 3.03804 -0.00011 0.00000 -0.02252 -0.02239 3.01565 D4 0.30177 0.00058 0.00000 0.04626 0.04616 0.34793 D5 0.10178 0.00029 0.00000 0.00909 0.00914 0.11092 D6 -3.07162 0.00015 0.00000 0.00867 0.00870 -3.06292 D7 -3.01476 0.00005 0.00000 0.00108 0.00111 -3.01365 D8 0.09503 -0.00009 0.00000 0.00066 0.00066 0.09569 D9 -0.04143 0.00018 0.00000 0.04043 0.04040 -0.00103 D10 -2.63703 0.00044 0.00000 0.00312 0.00300 -2.63403 D11 1.85987 0.00036 0.00000 0.02592 0.02581 1.88568 D12 2.66860 -0.00055 0.00000 -0.03329 -0.03317 2.63543 D13 0.07300 -0.00029 0.00000 -0.07061 -0.07057 0.00243 D14 -1.71329 -0.00037 0.00000 -0.04781 -0.04776 -1.76104 D15 0.13794 0.00010 0.00000 -0.02813 -0.02822 0.10972 D16 -2.99283 0.00030 0.00000 -0.02244 -0.02252 -3.01536 D17 2.76837 -0.00018 0.00000 0.00562 0.00565 2.77402 D18 -0.36240 0.00002 0.00000 0.01131 0.01135 -0.35106 D19 -1.79601 -0.00110 0.00000 -0.00663 -0.00665 -1.80265 D20 1.35641 -0.00091 0.00000 -0.00095 -0.00095 1.35546 D21 -0.67366 -0.00008 0.00000 0.00831 0.00827 -0.66539 D22 1.18664 0.00049 0.00000 0.01204 0.01203 1.19866 D23 -2.85520 -0.00008 0.00000 0.00722 0.00720 -2.84800 D24 1.49054 -0.00006 0.00000 0.00859 0.00865 1.49919 D25 -2.93235 0.00050 0.00000 0.01233 0.01241 -2.91994 D26 -0.69100 -0.00006 0.00000 0.00750 0.00758 -0.68342 D27 -2.80079 -0.00015 0.00000 0.01254 0.01248 -2.78831 D28 -0.94049 0.00041 0.00000 0.01628 0.01624 -0.92425 D29 1.30086 -0.00016 0.00000 0.01145 0.01141 1.31227 D30 -0.11716 -0.00021 0.00000 0.00681 0.00677 -0.11039 D31 3.05388 0.00000 0.00000 0.00887 0.00886 3.06274 D32 3.01386 -0.00041 0.00000 0.00128 0.00124 3.01509 D33 -0.09829 -0.00019 0.00000 0.00334 0.00333 -0.09496 D34 -0.00303 0.00001 0.00000 0.00236 0.00237 -0.00066 D35 -3.11060 0.00016 0.00000 0.00281 0.00284 -3.10776 D36 3.10706 -0.00022 0.00000 0.00017 0.00015 3.10721 D37 -0.00051 -0.00007 0.00000 0.00062 0.00062 0.00011 D38 1.24014 0.00031 0.00000 -0.01996 -0.01998 1.22016 D39 -0.50229 -0.00019 0.00000 -0.00382 -0.00383 -0.50612 D40 3.10810 0.00017 0.00000 -0.03367 -0.03372 3.07438 D41 -3.06692 0.00004 0.00000 -0.02739 -0.02738 -3.09430 D42 1.47383 -0.00046 0.00000 -0.01125 -0.01124 1.46260 D43 -1.19897 -0.00010 0.00000 -0.04110 -0.04112 -1.24009 D44 -0.95902 0.00011 0.00000 -0.02314 -0.02317 -0.98219 D45 -2.70145 -0.00039 0.00000 -0.00701 -0.00702 -2.70847 D46 0.90894 -0.00003 0.00000 -0.03685 -0.03691 0.87203 D47 0.49090 0.00034 0.00000 0.01434 0.01429 0.50519 D48 -3.02548 -0.00021 0.00000 -0.04098 -0.04101 -3.06648 D49 -1.47657 0.00027 0.00000 0.01363 0.01356 -1.46301 D50 1.29024 -0.00028 0.00000 -0.04170 -0.04173 1.24851 D51 2.69464 0.00027 0.00000 0.01286 0.01285 2.70749 D52 -0.82174 -0.00028 0.00000 -0.04246 -0.04245 -0.86418 D53 -1.30904 -0.00163 0.00000 0.00321 0.00322 -1.30582 D54 1.68259 -0.00115 0.00000 0.02125 0.02125 1.70384 D55 0.34731 0.00012 0.00000 -0.01002 -0.01005 0.33727 D56 -2.94424 0.00060 0.00000 0.00802 0.00798 -2.93626 D57 3.01415 -0.00028 0.00000 0.02103 0.02102 3.03516 D58 -0.27740 0.00020 0.00000 0.03907 0.03904 -0.23836 D59 -0.02385 0.00008 0.00000 0.02188 0.02186 -0.00199 D60 2.99293 0.00020 0.00000 0.01355 0.01350 3.00643 D61 -3.01493 -0.00041 0.00000 0.00390 0.00388 -3.01105 D62 0.00184 -0.00029 0.00000 -0.00443 -0.00448 -0.00263 D63 -0.31165 -0.00029 0.00000 -0.02261 -0.02259 -0.33424 D64 -3.07265 0.00024 0.00000 0.03227 0.03210 -3.04055 D65 2.95444 -0.00041 0.00000 -0.01446 -0.01442 2.94003 D66 0.19344 0.00012 0.00000 0.04042 0.04027 0.23371 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.051003 0.001800 NO RMS Displacement 0.013881 0.001200 NO Predicted change in Energy=-1.756620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185804 -1.473199 -0.208936 2 6 0 -0.100637 -0.732971 -0.895561 3 6 0 -0.107764 0.678186 -0.934321 4 6 0 -1.201535 1.444761 -0.290011 5 6 0 -2.195316 0.674001 0.510310 6 6 0 -2.187755 -0.669278 0.547870 7 1 0 0.365404 -1.295988 -1.695729 8 1 0 0.351171 1.200007 -1.766044 9 1 0 -2.940192 1.268900 1.033020 10 1 0 -2.926211 -1.242207 1.103220 11 8 0 -1.315394 2.661241 -0.410368 12 8 0 -1.288335 -2.695649 -0.261237 13 6 0 1.157238 0.048832 1.386213 14 6 0 1.539107 1.178263 0.461385 15 6 0 2.610007 0.706619 -0.319794 16 6 0 2.620956 -0.691319 -0.275832 17 6 0 1.559868 -1.130135 0.535282 18 1 0 1.827096 0.083303 2.261259 19 1 0 0.132579 0.051483 1.756708 20 1 0 1.352010 2.223950 0.680437 21 1 0 3.237206 1.321956 -0.956216 22 1 0 3.256818 -1.334806 -0.874755 23 1 0 1.385474 -2.162766 0.816923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482221 0.000000 3 C 2.513326 1.411706 0.000000 4 C 2.919128 2.514196 1.482939 0.000000 5 C 2.479294 2.888551 2.538671 1.490699 0.000000 6 C 1.490956 2.538427 2.887717 2.478675 1.343825 7 H 2.155969 1.083721 2.168177 3.455871 3.912129 8 H 3.454404 2.167550 1.083828 2.156265 3.455875 9 H 3.484169 3.973661 3.498860 2.191863 1.087184 10 H 2.191832 3.498330 3.972798 3.483589 2.134854 11 O 4.141372 3.637543 2.380211 1.227711 2.360304 12 O 1.227858 2.380147 3.637245 4.141420 3.573856 13 C 3.217285 2.720287 2.716835 3.212811 3.521032 14 C 3.860663 2.860574 2.215910 2.854249 3.768633 15 C 4.378593 3.122743 2.786527 3.882473 4.876605 16 C 3.886802 2.791571 3.123310 4.378868 5.067406 17 C 2.865356 2.227629 2.865441 3.864783 4.166166 18 H 4.195488 3.787872 3.782763 4.187499 4.426572 19 H 2.815412 2.775660 2.773474 2.812497 2.712956 20 H 4.571694 3.652032 2.669789 2.840687 3.874895 21 H 5.285293 3.920153 3.406426 4.490137 5.664172 22 H 4.494370 3.411033 3.921237 5.286288 5.973231 23 H 2.852956 2.680568 3.656176 4.575169 4.578571 6 7 8 9 10 6 C 0.000000 7 H 3.456172 0.000000 8 H 3.910827 2.497025 0.000000 9 H 2.134962 4.995166 4.321178 0.000000 10 H 1.087189 4.321080 4.993828 2.512127 0.000000 11 O 3.573736 4.487415 2.598173 2.581076 4.485821 12 O 2.360041 2.598398 4.486487 4.485686 2.580092 13 C 3.522426 3.454550 3.451329 4.289784 4.292019 14 C 4.160576 3.486064 2.524501 4.516537 5.119541 15 C 5.066010 3.307851 2.727161 5.740294 6.039256 16 C 4.878799 2.732992 3.309043 6.040027 5.742502 17 C 3.775875 2.536072 3.490932 5.123832 4.523275 18 H 4.429572 4.438101 4.432217 5.063718 5.068723 19 H 2.713805 3.713382 3.711694 3.383452 3.384801 20 H 4.573651 4.359991 2.834680 4.411285 5.522333 21 H 5.971389 3.955724 2.999981 6.490001 6.985980 22 H 5.666584 3.005958 3.957582 6.987262 6.492366 23 H 3.882121 2.846976 4.364601 5.525795 4.418146 11 12 13 14 15 11 O 0.000000 12 O 5.359034 0.000000 13 C 4.020733 4.028288 0.000000 14 C 3.332769 4.850136 1.508889 0.000000 15 C 4.386060 5.174547 2.335313 1.406953 0.000000 16 C 5.172293 4.393189 2.335100 2.282373 1.398673 17 C 4.851383 3.346273 1.508694 2.309674 2.282020 18 H 4.864010 4.877650 1.102543 2.126363 2.768269 19 H 3.688316 3.692944 1.089587 2.219418 3.298290 20 H 2.914811 5.662211 2.295037 1.084643 2.210274 21 H 4.776798 6.091360 3.381432 2.216704 1.084919 22 H 6.090088 4.784007 3.381519 3.324353 2.212185 23 H 5.663212 2.931834 2.295071 3.363404 3.320389 16 17 18 19 20 16 C 0.000000 17 C 1.405835 0.000000 18 H 2.768951 2.126697 0.000000 19 H 3.297726 2.219292 1.768324 0.000000 20 H 3.320161 3.363653 2.703160 2.713850 0.000000 21 H 2.212682 3.324270 3.724891 4.314251 2.654466 22 H 1.084944 2.215792 3.726892 4.313614 4.325698 23 H 2.210359 1.084464 2.706651 2.712165 4.388966 21 22 23 21 H 0.000000 22 H 2.658082 0.000000 23 H 4.326225 2.655038 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.199749 1.458436 -0.249253 2 6 0 0.110146 0.707154 -0.916575 3 6 0 0.106951 -0.704549 -0.915659 4 6 0 1.194140 -1.460686 -0.248287 5 6 0 2.192423 -0.675021 0.531679 6 6 0 2.194686 0.668802 0.531471 7 1 0 -0.350605 1.250850 -1.733003 8 1 0 -0.354626 -1.246172 -1.733138 9 1 0 2.932161 -1.260422 1.072108 10 1 0 2.936544 1.251701 1.071705 11 8 0 1.299222 -2.680869 -0.334232 12 8 0 1.311340 2.678152 -0.335713 13 6 0 -1.156686 -0.000989 1.384215 14 6 0 -1.545534 -1.153147 0.490864 15 6 0 -2.611826 -0.695831 -0.305000 16 6 0 -2.612558 0.702834 -0.300350 17 6 0 -1.549426 1.156506 0.499841 18 1 0 -1.828021 -0.005954 2.258792 19 1 0 -0.132601 -0.000716 1.756305 20 1 0 -1.366442 -2.193603 0.739514 21 1 0 -3.242627 -1.324211 -0.924901 22 1 0 -3.242820 1.333863 -0.918150 23 1 0 -1.367844 2.195343 0.752642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1247665 0.8863208 0.5912602 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5323436822 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= 215 RedAO= T EigKep= 5.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000369 0.000693 0.006332 Ang= -0.73 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. 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) = -575.526534513 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 0.000141541 0.000010610 0.000084890 2 6 -0.000019733 -0.000392266 0.000324432 3 6 0.000395173 0.000498163 0.000080175 4 6 -0.000001534 -0.000049875 -0.000001518 5 6 0.000038483 0.000034192 0.000016073 6 6 0.000022370 -0.000020567 0.000007162 7 1 0.000147095 -0.000048191 -0.000031844 8 1 -0.000083203 0.000039416 -0.000091262 9 1 0.000008781 0.000007756 0.000005371 10 1 0.000006416 -0.000001610 0.000007193 11 8 -0.000014042 0.000098846 -0.000004520 12 8 0.000005603 -0.000121894 -0.000020250 13 6 -0.000010509 -0.000050041 0.000209193 14 6 -0.000128467 0.000236766 -0.000260894 15 6 -0.000003049 -0.000030986 0.000157939 16 6 0.000385676 0.000125813 -0.000356763 17 6 -0.000781139 -0.000160352 -0.000131924 18 1 0.000001272 -0.000015970 0.000013961 19 1 -0.000090366 -0.000029580 -0.000045490 20 1 -0.000019698 -0.000011877 0.000047628 21 1 -0.000044903 -0.000052801 -0.000080648 22 1 0.000018815 0.000004862 0.000022025 23 1 0.000025417 -0.000070414 0.000049071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781139 RMS 0.000168710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728504 RMS 0.000167920 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07214 0.00364 0.00521 0.00707 0.01007 Eigenvalues --- 0.01225 0.01378 0.01716 0.01897 0.02063 Eigenvalues --- 0.02190 0.02309 0.02957 0.03506 0.03733 Eigenvalues --- 0.04083 0.04248 0.04424 0.04824 0.05129 Eigenvalues --- 0.05810 0.06218 0.06435 0.07026 0.09299 Eigenvalues --- 0.09838 0.10278 0.10520 0.10814 0.11064 Eigenvalues --- 0.11433 0.13978 0.14810 0.17984 0.19581 Eigenvalues --- 0.20165 0.20510 0.22143 0.22527 0.23446 Eigenvalues --- 0.25244 0.26752 0.28399 0.28882 0.30399 Eigenvalues --- 0.32024 0.32892 0.33932 0.35395 0.35568 Eigenvalues --- 0.36030 0.36140 0.36207 0.36618 0.36656 Eigenvalues --- 0.36847 0.37064 0.37650 0.40951 0.50719 Eigenvalues --- 0.56667 0.79968 0.82655 Eigenvectors required to have negative eigenvalues: R8 D38 D47 R4 D63 1 0.57396 0.22700 -0.20656 -0.19545 0.17895 D39 D53 R22 A30 D4 1 0.17811 -0.16975 -0.15560 -0.15099 -0.14744 RFO step: Lambda0=1.912564865D-05 Lambda=-2.33996091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00473488 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80099 -0.00009 0.00000 0.00087 0.00087 2.80186 R2 2.81750 0.00005 0.00000 -0.00030 -0.00030 2.81720 R3 2.32031 0.00012 0.00000 -0.00010 -0.00010 2.32021 R4 2.66774 0.00045 0.00000 -0.00074 -0.00073 2.66700 R5 2.04794 0.00011 0.00000 0.00028 0.00028 2.04822 R6 2.80235 -0.00005 0.00000 -0.00184 -0.00184 2.80051 R7 2.04814 0.00005 0.00000 -0.00014 -0.00014 2.04800 R8 4.18746 -0.00073 0.00000 0.02524 0.02524 4.21271 R9 2.81701 0.00003 0.00000 0.00059 0.00059 2.81760 R10 2.32004 0.00010 0.00000 0.00042 0.00042 2.32045 R11 2.53946 0.00014 0.00000 0.00003 0.00002 2.53948 R12 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R13 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05448 R14 2.85139 0.00020 0.00000 0.00007 0.00008 2.85147 R15 2.85102 0.00010 0.00000 0.00074 0.00074 2.85176 R16 2.08351 0.00001 0.00000 0.00005 0.00005 2.08355 R17 2.05902 0.00007 0.00000 0.00004 0.00004 2.05906 R18 2.65876 0.00001 0.00000 -0.00255 -0.00255 2.65621 R19 2.04968 0.00000 0.00000 -0.00024 -0.00024 2.04944 R20 2.64311 0.00002 0.00000 0.00106 0.00106 2.64417 R21 2.05020 -0.00001 0.00000 0.00003 0.00003 2.05023 R22 2.65664 0.00049 0.00000 0.00061 0.00061 2.65725 R23 2.05025 0.00000 0.00000 -0.00004 -0.00004 2.05021 R24 2.04934 0.00008 0.00000 0.00027 0.00027 2.04961 A1 2.04639 -0.00010 0.00000 -0.00044 -0.00044 2.04594 A2 2.13958 0.00003 0.00000 -0.00041 -0.00041 2.13918 A3 2.09709 0.00008 0.00000 0.00086 0.00086 2.09795 A4 2.10393 0.00002 0.00000 0.00036 0.00037 2.10430 A5 1.97950 0.00003 0.00000 0.00029 0.00029 1.97979 A6 2.09580 -0.00002 0.00000 -0.00007 -0.00007 2.09573 A7 2.10426 0.00006 0.00000 0.00032 0.00031 2.10457 A8 2.09463 0.00005 0.00000 0.00192 0.00191 2.09654 A9 1.77679 -0.00064 0.00000 -0.00397 -0.00397 1.77283 A10 1.97888 -0.00004 0.00000 0.00224 0.00222 1.98111 A11 1.72930 0.00024 0.00000 -0.00304 -0.00305 1.72626 A12 1.63083 0.00031 0.00000 -0.00207 -0.00206 1.62876 A13 2.04619 -0.00013 0.00000 -0.00023 -0.00023 2.04597 A14 2.13887 0.00007 0.00000 0.00084 0.00084 2.13971 A15 2.09800 0.00006 0.00000 -0.00062 -0.00062 2.09738 A16 2.12715 0.00008 0.00000 0.00051 0.00051 2.12766 A17 2.01746 -0.00005 0.00000 -0.00033 -0.00033 2.01712 A18 2.13813 -0.00003 0.00000 -0.00018 -0.00018 2.13795 A19 2.12772 0.00008 0.00000 -0.00042 -0.00042 2.12730 A20 2.01706 -0.00004 0.00000 0.00027 0.00027 2.01733 A21 2.13794 -0.00004 0.00000 0.00018 0.00018 2.13812 A22 1.74334 -0.00005 0.00000 0.00088 0.00089 1.74423 A23 1.88524 0.00002 0.00000 0.00023 0.00023 1.88547 A24 2.03151 0.00002 0.00000 -0.00013 -0.00013 2.03138 A25 1.88592 0.00012 0.00000 -0.00073 -0.00073 1.88518 A26 2.03159 -0.00011 0.00000 -0.00023 -0.00023 2.03135 A27 1.87696 0.00001 0.00000 -0.00002 -0.00002 1.87695 A28 1.59984 -0.00057 0.00000 -0.00544 -0.00544 1.59440 A29 1.71158 -0.00010 0.00000 -0.00433 -0.00433 1.70725 A30 1.78910 0.00042 0.00000 -0.00073 -0.00073 1.78837 A31 1.85670 0.00010 0.00000 0.00085 0.00083 1.85753 A32 2.15819 0.00000 0.00000 0.00060 0.00058 2.15877 A33 2.17318 -0.00002 0.00000 0.00311 0.00309 2.17628 A34 1.90028 0.00003 0.00000 0.00084 0.00085 1.90113 A35 2.18413 0.00005 0.00000 0.00043 0.00043 2.18456 A36 2.19049 -0.00010 0.00000 -0.00142 -0.00142 2.18907 A37 1.90096 -0.00005 0.00000 -0.00012 -0.00012 1.90084 A38 2.18956 0.00002 0.00000 -0.00014 -0.00014 2.18942 A39 2.18429 0.00001 0.00000 0.00015 0.00015 2.18443 A40 1.85764 -0.00005 0.00000 -0.00061 -0.00062 1.85702 A41 2.15880 0.00000 0.00000 -0.00054 -0.00054 2.15826 A42 2.17540 0.00003 0.00000 -0.00061 -0.00061 2.17479 D1 -0.10847 0.00003 0.00000 -0.00086 -0.00086 -0.10933 D2 -2.77619 -0.00002 0.00000 -0.00208 -0.00208 -2.77827 D3 3.01565 0.00001 0.00000 0.00008 0.00008 3.01574 D4 0.34793 -0.00004 0.00000 -0.00114 -0.00114 0.34680 D5 0.11092 -0.00006 0.00000 -0.00095 -0.00095 0.10997 D6 -3.06292 -0.00001 0.00000 0.00019 0.00019 -3.06273 D7 -3.01365 -0.00004 0.00000 -0.00186 -0.00186 -3.01551 D8 0.09569 0.00001 0.00000 -0.00072 -0.00072 0.09497 D9 -0.00103 0.00007 0.00000 0.00220 0.00220 0.00117 D10 -2.63403 -0.00007 0.00000 -0.00851 -0.00851 -2.64254 D11 1.88568 -0.00005 0.00000 -0.00416 -0.00415 1.88153 D12 2.63543 0.00013 0.00000 0.00360 0.00361 2.63904 D13 0.00243 -0.00001 0.00000 -0.00710 -0.00710 -0.00467 D14 -1.76104 0.00001 0.00000 -0.00275 -0.00275 -1.76379 D15 0.10972 -0.00012 0.00000 -0.00188 -0.00189 0.10783 D16 -3.01536 -0.00018 0.00000 -0.00110 -0.00110 -3.01646 D17 2.77402 0.00003 0.00000 0.00812 0.00812 2.78214 D18 -0.35106 -0.00003 0.00000 0.00891 0.00891 -0.34215 D19 -1.80265 0.00047 0.00000 0.00492 0.00492 -1.79773 D20 1.35546 0.00042 0.00000 0.00571 0.00571 1.36116 D21 -0.66539 -0.00003 0.00000 0.00150 0.00149 -0.66391 D22 1.19866 -0.00003 0.00000 0.00119 0.00119 1.19986 D23 -2.84800 0.00005 0.00000 0.00259 0.00259 -2.84541 D24 1.49919 -0.00009 0.00000 -0.00058 -0.00058 1.49861 D25 -2.91994 -0.00009 0.00000 -0.00089 -0.00087 -2.92081 D26 -0.68342 0.00000 0.00000 0.00052 0.00052 -0.68290 D27 -2.78831 -0.00004 0.00000 0.00087 0.00086 -2.78745 D28 -0.92425 -0.00004 0.00000 0.00056 0.00057 -0.92368 D29 1.31227 0.00005 0.00000 0.00197 0.00197 1.31424 D30 -0.11039 0.00009 0.00000 0.00012 0.00012 -0.11026 D31 3.06274 0.00002 0.00000 0.00030 0.00030 3.06304 D32 3.01509 0.00014 0.00000 -0.00063 -0.00063 3.01447 D33 -0.09496 0.00007 0.00000 -0.00045 -0.00045 -0.09542 D34 -0.00066 0.00000 0.00000 0.00122 0.00122 0.00056 D35 -3.10776 -0.00005 0.00000 0.00000 0.00000 -3.10776 D36 3.10721 0.00008 0.00000 0.00103 0.00103 3.10824 D37 0.00011 0.00003 0.00000 -0.00019 -0.00019 -0.00008 D38 1.22016 -0.00029 0.00000 -0.00274 -0.00274 1.21742 D39 -0.50612 -0.00002 0.00000 0.00336 0.00337 -0.50275 D40 3.07438 -0.00018 0.00000 -0.00732 -0.00732 3.06706 D41 -3.09430 -0.00017 0.00000 -0.00310 -0.00310 -3.09740 D42 1.46260 0.00010 0.00000 0.00301 0.00301 1.46561 D43 -1.24009 -0.00006 0.00000 -0.00767 -0.00767 -1.24776 D44 -0.98219 -0.00013 0.00000 -0.00303 -0.00303 -0.98522 D45 -2.70847 0.00015 0.00000 0.00308 0.00308 -2.70539 D46 0.87203 -0.00002 0.00000 -0.00761 -0.00761 0.86442 D47 0.50519 0.00004 0.00000 -0.00203 -0.00202 0.50316 D48 -3.06648 0.00000 0.00000 -0.00609 -0.00608 -3.07257 D49 -1.46301 -0.00001 0.00000 -0.00242 -0.00242 -1.46543 D50 1.24851 -0.00004 0.00000 -0.00648 -0.00648 1.24203 D51 2.70749 -0.00003 0.00000 -0.00167 -0.00167 2.70582 D52 -0.86418 -0.00007 0.00000 -0.00573 -0.00573 -0.86991 D53 -1.30582 0.00055 0.00000 0.00289 0.00289 -1.30294 D54 1.70384 0.00042 0.00000 0.00163 0.00163 1.70547 D55 0.33727 -0.00007 0.00000 -0.00403 -0.00404 0.33323 D56 -2.93626 -0.00020 0.00000 -0.00529 -0.00530 -2.94155 D57 3.03516 0.00010 0.00000 0.00596 0.00597 3.04113 D58 -0.23836 -0.00003 0.00000 0.00470 0.00471 -0.23365 D59 -0.00199 0.00013 0.00000 0.00290 0.00291 0.00092 D60 3.00643 0.00000 0.00000 0.00198 0.00198 3.00841 D61 -3.01105 0.00024 0.00000 0.00400 0.00400 -3.00706 D62 -0.00263 0.00011 0.00000 0.00307 0.00307 0.00043 D63 -0.33424 -0.00012 0.00000 -0.00036 -0.00036 -0.33460 D64 -3.04055 -0.00008 0.00000 0.00373 0.00373 -3.03683 D65 2.94003 0.00001 0.00000 0.00059 0.00059 2.94062 D66 0.23371 0.00005 0.00000 0.00468 0.00468 0.23840 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.014568 0.001800 NO RMS Displacement 0.004739 0.001200 NO Predicted change in Energy=-2.156934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182627 -1.473581 -0.206146 2 6 0 -0.100320 -0.732539 -0.897382 3 6 0 -0.110460 0.678083 -0.940496 4 6 0 -1.202121 1.444356 -0.294485 5 6 0 -2.192602 0.673743 0.510635 6 6 0 -2.183866 -0.669457 0.551073 7 1 0 0.366480 -1.297057 -1.696252 8 1 0 0.352066 1.200213 -1.769939 9 1 0 -2.936447 1.269022 1.034385 10 1 0 -2.919993 -1.241921 1.109978 11 8 0 -1.318834 2.660588 -0.416851 12 8 0 -1.281878 -2.696396 -0.254891 13 6 0 1.154114 0.048454 1.385382 14 6 0 1.543699 1.180532 0.466963 15 6 0 2.611110 0.707901 -0.315969 16 6 0 2.618147 -0.690768 -0.276842 17 6 0 1.554072 -1.129422 0.530996 18 1 0 1.821502 0.075594 2.262603 19 1 0 0.128351 0.054051 1.752847 20 1 0 1.354790 2.225617 0.686705 21 1 0 3.239358 1.322379 -0.952210 22 1 0 3.252827 -1.333793 -0.877472 23 1 0 1.378626 -2.162417 0.811190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482679 0.000000 3 C 2.513656 1.411318 0.000000 4 C 2.919339 2.513230 1.481968 0.000000 5 C 2.478876 2.887523 2.537935 1.491011 0.000000 6 C 1.490797 2.538339 2.887846 2.479314 1.343837 7 H 2.156689 1.083870 2.167906 3.455547 3.911943 8 H 3.456863 2.168303 1.083755 2.156866 3.457387 9 H 3.483773 3.972605 3.497938 2.191922 1.087188 10 H 2.191869 3.498503 3.972951 3.484205 2.134966 11 O 4.141775 3.637169 2.380062 1.227931 2.360350 12 O 1.227805 2.380254 3.637222 4.141710 3.573974 13 C 3.210905 2.719296 2.721267 3.212840 3.515206 14 C 3.863968 2.867765 2.229269 2.861632 3.770768 15 C 4.377598 3.124862 2.792466 3.883756 4.874432 16 C 3.881195 2.788705 3.124018 4.376473 5.062145 17 C 2.855056 2.221439 2.864094 3.860356 4.158050 18 H 4.185625 3.785761 3.788841 4.189809 4.420430 19 H 2.808910 2.773938 2.774986 2.809746 2.704429 20 H 4.573809 3.657508 2.681344 2.847964 3.875990 21 H 5.284690 3.921625 3.411237 4.491572 5.662758 22 H 4.488148 3.406684 3.919607 5.282476 5.967390 23 H 2.840684 2.674145 3.654343 4.570731 4.570318 6 7 8 9 10 6 C 0.000000 7 H 3.456676 0.000000 8 H 3.913274 2.498398 0.000000 9 H 2.134870 4.995044 4.322417 0.000000 10 H 1.087186 4.321905 4.996430 2.512134 0.000000 11 O 3.574124 4.487772 2.599125 2.580546 4.486034 12 O 2.360433 2.598606 4.488731 4.486020 2.581043 13 C 3.514766 3.453583 3.453387 4.283185 4.282437 14 C 4.162244 3.493392 2.534582 4.516803 5.119209 15 C 5.063662 3.311103 2.731241 5.737046 6.035580 16 C 4.872908 2.729893 3.307607 6.034369 5.735681 17 C 3.766185 2.529646 3.488025 5.115730 4.512774 18 H 4.418983 4.435515 4.436824 5.056764 5.054321 19 H 2.704455 3.711938 3.711302 3.374216 3.374201 20 H 4.574051 4.366288 2.844646 4.410292 5.520575 21 H 5.969810 3.958342 3.003341 6.487679 6.983256 22 H 5.660364 3.000459 3.953745 6.981186 6.485531 23 H 3.871426 2.839111 4.361575 5.517648 4.406213 11 12 13 14 15 11 O 0.000000 12 O 5.359560 0.000000 13 C 4.023277 4.019795 0.000000 14 C 3.341525 4.851343 1.508931 0.000000 15 C 4.389489 5.171878 2.335017 1.405606 0.000000 16 C 5.172137 4.385570 2.335130 2.282421 1.399234 17 C 4.849348 3.334012 1.509084 2.310865 2.282638 18 H 4.870664 4.863401 1.102569 2.126590 2.769897 19 H 3.687271 3.685745 1.089610 2.219385 3.297212 20 H 2.924944 5.662582 2.295313 1.084517 2.210692 21 H 4.780640 6.089202 3.381637 2.215723 1.084934 22 H 6.088295 4.775756 3.381674 3.324223 2.212601 23 H 5.660897 2.915466 2.295224 3.364677 3.320878 16 17 18 19 20 16 C 0.000000 17 C 1.406157 0.000000 18 H 2.769609 2.126510 0.000000 19 H 3.297495 2.219506 1.768353 0.000000 20 H 3.321114 3.364558 2.706266 2.712289 0.000000 21 H 2.212416 3.324367 3.728245 4.313276 2.655839 22 H 1.084923 2.216150 3.727619 4.313588 4.326500 23 H 2.210425 1.084606 2.703966 2.713417 4.389865 21 22 23 21 H 0.000000 22 H 2.657257 0.000000 23 H 4.326166 2.655340 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.195332 1.459778 -0.249082 2 6 0 0.109325 0.705175 -0.919531 3 6 0 0.110602 -0.706142 -0.920367 4 6 0 1.196492 -1.459561 -0.249969 5 6 0 2.190703 -0.671412 0.533281 6 6 0 2.190407 0.672425 0.533463 7 1 0 -0.352779 1.248429 -1.735686 8 1 0 -0.354060 -1.249968 -1.734534 9 1 0 2.930036 -1.255395 1.075800 10 1 0 2.929360 1.256740 1.076140 11 8 0 1.305679 -2.679622 -0.335674 12 8 0 1.302384 2.679937 -0.334266 13 6 0 -1.153208 0.000808 1.383607 14 6 0 -1.548665 -1.155805 0.498885 15 6 0 -2.611971 -0.700144 -0.299539 16 6 0 -2.610215 0.699086 -0.302326 17 6 0 -1.544515 1.155050 0.493699 18 1 0 -1.821978 0.004150 2.260189 19 1 0 -0.128016 -0.000222 1.752700 20 1 0 -1.366677 -2.195005 0.750124 21 1 0 -3.243205 -1.329447 -0.918089 22 1 0 -3.239977 1.327804 -0.922948 23 1 0 -1.362929 2.194853 0.743111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239741 0.8873394 0.5918016 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.6009494014 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 -0.000067 -0.000754 Ang= 0.10 deg. 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) = -575.526533931 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000061999 0.000018806 -0.000050070 2 6 0.000049708 -0.000089287 -0.000000387 3 6 0.000018631 0.000036942 0.000133080 4 6 -0.000028355 0.000048998 -0.000009267 5 6 -0.000009743 0.000036965 -0.000023247 6 6 0.000001974 -0.000039130 0.000002158 7 1 -0.000011183 -0.000002252 -0.000008409 8 1 -0.000031327 0.000009960 -0.000067127 9 1 -0.000001283 0.000002719 -0.000003937 10 1 -0.000001214 -0.000001525 -0.000001500 11 8 0.000000579 0.000022687 0.000003826 12 8 -0.000003049 -0.000018803 0.000000117 13 6 0.000012497 0.000044275 0.000108928 14 6 -0.000233476 -0.000154769 0.000081169 15 6 0.000152931 -0.000045306 -0.000213854 16 6 0.000025442 0.000035944 -0.000008761 17 6 0.000038856 0.000035496 0.000019291 18 1 -0.000012939 -0.000002299 0.000012775 19 1 0.000013697 0.000009531 -0.000001104 20 1 0.000046244 0.000025878 0.000003550 21 1 0.000012823 0.000014969 0.000018873 22 1 0.000011889 0.000001647 0.000006907 23 1 0.000009296 0.000008555 -0.000003012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233476 RMS 0.000057738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201243 RMS 0.000039279 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07304 0.00385 0.00521 0.00707 0.01008 Eigenvalues --- 0.01226 0.01388 0.01727 0.01894 0.02065 Eigenvalues --- 0.02190 0.02318 0.02962 0.03505 0.03728 Eigenvalues --- 0.04101 0.04246 0.04421 0.04830 0.05135 Eigenvalues --- 0.05916 0.06228 0.06470 0.07026 0.09313 Eigenvalues --- 0.09846 0.10284 0.10521 0.10823 0.11085 Eigenvalues --- 0.11449 0.13962 0.14816 0.17985 0.19579 Eigenvalues --- 0.20167 0.20517 0.22146 0.22529 0.23456 Eigenvalues --- 0.25243 0.26766 0.28405 0.28881 0.30402 Eigenvalues --- 0.32025 0.32893 0.33939 0.35397 0.35568 Eigenvalues --- 0.36030 0.36140 0.36207 0.36619 0.36658 Eigenvalues --- 0.36849 0.37064 0.37673 0.41032 0.50747 Eigenvalues --- 0.56669 0.79968 0.82656 Eigenvectors required to have negative eigenvalues: R8 D38 D47 R4 D39 1 0.58116 0.22605 -0.20580 -0.19412 0.17857 D63 D53 R22 A30 D10 1 0.17725 -0.17222 -0.15448 -0.15283 -0.14545 RFO step: Lambda0=1.999459793D-08 Lambda=-1.95946395D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179340 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80186 0.00003 0.00000 -0.00057 -0.00057 2.80129 R2 2.81720 0.00000 0.00000 0.00018 0.00018 2.81737 R3 2.32021 0.00002 0.00000 0.00014 0.00014 2.32035 R4 2.66700 0.00009 0.00000 0.00012 0.00012 2.66712 R5 2.04822 0.00000 0.00000 -0.00003 -0.00003 2.04819 R6 2.80051 0.00005 0.00000 0.00066 0.00066 2.80117 R7 2.04800 0.00004 0.00000 0.00015 0.00015 2.04815 R8 4.21271 0.00007 0.00000 -0.00600 -0.00600 4.20671 R9 2.81760 -0.00001 0.00000 -0.00021 -0.00021 2.81739 R10 2.32045 0.00002 0.00000 -0.00009 -0.00009 2.32037 R11 2.53948 0.00004 0.00000 0.00009 0.00009 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05448 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.85147 -0.00002 0.00000 0.00003 0.00004 2.85150 R15 2.85176 0.00003 0.00000 -0.00023 -0.00023 2.85152 R16 2.08355 0.00000 0.00000 0.00001 0.00001 2.08357 R17 2.05906 -0.00001 0.00000 0.00000 0.00000 2.05907 R18 2.65621 0.00020 0.00000 0.00069 0.00069 2.65690 R19 2.04944 0.00002 0.00000 0.00010 0.00010 2.04954 R20 2.64417 -0.00007 0.00000 -0.00004 -0.00004 2.64413 R21 2.05023 0.00000 0.00000 -0.00001 -0.00001 2.05021 R22 2.65725 0.00004 0.00000 -0.00031 -0.00031 2.65694 R23 2.05021 0.00000 0.00000 0.00001 0.00001 2.05021 R24 2.04961 -0.00001 0.00000 -0.00005 -0.00005 2.04955 A1 2.04594 0.00001 0.00000 -0.00005 -0.00005 2.04590 A2 2.13918 0.00000 0.00000 0.00028 0.00028 2.13945 A3 2.09795 -0.00001 0.00000 -0.00024 -0.00024 2.09771 A4 2.10430 -0.00003 0.00000 0.00012 0.00012 2.10442 A5 1.97979 0.00000 0.00000 0.00045 0.00045 1.98024 A6 2.09573 0.00002 0.00000 0.00025 0.00025 2.09598 A7 2.10457 0.00001 0.00000 -0.00007 -0.00007 2.10450 A8 2.09654 -0.00001 0.00000 -0.00048 -0.00048 2.09606 A9 1.77283 0.00009 0.00000 0.00137 0.00137 1.77420 A10 1.98111 -0.00002 0.00000 -0.00075 -0.00075 1.98035 A11 1.72626 0.00000 0.00000 0.00061 0.00061 1.72687 A12 1.62876 -0.00004 0.00000 0.00069 0.00069 1.62946 A13 2.04597 0.00000 0.00000 -0.00008 -0.00008 2.04589 A14 2.13971 0.00000 0.00000 -0.00023 -0.00023 2.13948 A15 2.09738 0.00000 0.00000 0.00031 0.00031 2.09769 A16 2.12766 0.00000 0.00000 -0.00014 -0.00014 2.12752 A17 2.01712 0.00000 0.00000 0.00009 0.00009 2.01721 A18 2.13795 0.00000 0.00000 0.00005 0.00005 2.13800 A19 2.12730 0.00001 0.00000 0.00022 0.00022 2.12752 A20 2.01733 -0.00001 0.00000 -0.00012 -0.00012 2.01722 A21 2.13812 0.00000 0.00000 -0.00012 -0.00012 2.13800 A22 1.74423 -0.00005 0.00000 -0.00013 -0.00013 1.74409 A23 1.88547 0.00002 0.00000 -0.00002 -0.00002 1.88546 A24 2.03138 0.00000 0.00000 -0.00003 -0.00003 2.03135 A25 1.88518 -0.00001 0.00000 0.00025 0.00025 1.88543 A26 2.03135 0.00004 0.00000 -0.00001 -0.00001 2.03134 A27 1.87695 -0.00001 0.00000 -0.00003 -0.00003 1.87691 A28 1.59440 0.00014 0.00000 0.00183 0.00183 1.59623 A29 1.70725 0.00000 0.00000 0.00111 0.00111 1.70836 A30 1.78837 -0.00007 0.00000 -0.00008 -0.00008 1.78829 A31 1.85753 0.00003 0.00000 0.00005 0.00004 1.85758 A32 2.15877 -0.00001 0.00000 -0.00012 -0.00012 2.15865 A33 2.17628 -0.00003 0.00000 -0.00110 -0.00110 2.17518 A34 1.90113 -0.00004 0.00000 -0.00023 -0.00023 1.90090 A35 2.18456 0.00000 0.00000 -0.00014 -0.00014 2.18441 A36 2.18907 0.00004 0.00000 0.00043 0.00043 2.18950 A37 1.90084 -0.00001 0.00000 0.00004 0.00004 1.90088 A38 2.18942 0.00000 0.00000 0.00005 0.00005 2.18947 A39 2.18443 0.00001 0.00000 0.00002 0.00002 2.18446 A40 1.85702 0.00006 0.00000 0.00055 0.00055 1.85757 A41 2.15826 -0.00003 0.00000 0.00029 0.00029 2.15855 A42 2.17479 -0.00004 0.00000 0.00030 0.00030 2.17509 D1 -0.10933 -0.00001 0.00000 0.00073 0.00073 -0.10860 D2 -2.77827 0.00002 0.00000 -0.00109 -0.00109 -2.77936 D3 3.01574 -0.00001 0.00000 0.00022 0.00022 3.01596 D4 0.34680 0.00002 0.00000 -0.00160 -0.00160 0.34520 D5 0.10997 0.00002 0.00000 0.00002 0.00002 0.10999 D6 -3.06273 0.00000 0.00000 -0.00030 -0.00030 -3.06303 D7 -3.01551 0.00001 0.00000 0.00051 0.00051 -3.01500 D8 0.09497 0.00000 0.00000 0.00019 0.00019 0.09516 D9 0.00117 0.00000 0.00000 -0.00103 -0.00103 0.00014 D10 -2.64254 0.00006 0.00000 0.00217 0.00217 -2.64037 D11 1.88153 0.00006 0.00000 0.00063 0.00063 1.88216 D12 2.63904 -0.00004 0.00000 0.00096 0.00096 2.64000 D13 -0.00467 0.00002 0.00000 0.00416 0.00416 -0.00051 D14 -1.76379 0.00002 0.00000 0.00262 0.00262 -1.76117 D15 0.10783 0.00002 0.00000 0.00063 0.00063 0.10846 D16 -3.01646 0.00004 0.00000 0.00046 0.00046 -3.01600 D17 2.78214 -0.00004 0.00000 -0.00232 -0.00232 2.77982 D18 -0.34215 -0.00002 0.00000 -0.00249 -0.00249 -0.34464 D19 -1.79773 -0.00009 0.00000 -0.00143 -0.00143 -1.79916 D20 1.36116 -0.00008 0.00000 -0.00160 -0.00160 1.35956 D21 -0.66391 -0.00001 0.00000 -0.00062 -0.00063 -0.66453 D22 1.19986 0.00004 0.00000 -0.00023 -0.00023 1.19963 D23 -2.84541 -0.00002 0.00000 -0.00101 -0.00101 -2.84642 D24 1.49861 0.00003 0.00000 -0.00004 -0.00004 1.49857 D25 -2.92081 0.00007 0.00000 0.00036 0.00036 -2.92045 D26 -0.68290 0.00001 0.00000 -0.00042 -0.00042 -0.68332 D27 -2.78745 -0.00001 0.00000 -0.00058 -0.00058 -2.78803 D28 -0.92368 0.00004 0.00000 -0.00019 -0.00019 -0.92387 D29 1.31424 -0.00002 0.00000 -0.00097 -0.00097 1.31327 D30 -0.11026 -0.00002 0.00000 0.00012 0.00012 -0.11014 D31 3.06304 0.00000 0.00000 -0.00001 -0.00001 3.06303 D32 3.01447 -0.00003 0.00000 0.00028 0.00028 3.01475 D33 -0.09542 -0.00002 0.00000 0.00016 0.00016 -0.09526 D34 0.00056 0.00000 0.00000 -0.00041 -0.00041 0.00015 D35 -3.10776 0.00001 0.00000 -0.00007 -0.00007 -3.10783 D36 3.10824 -0.00002 0.00000 -0.00027 -0.00027 3.10797 D37 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D38 1.21742 0.00004 0.00000 0.00191 0.00191 1.21933 D39 -0.50275 0.00000 0.00000 0.00019 0.00019 -0.50256 D40 3.06706 0.00005 0.00000 0.00306 0.00306 3.07012 D41 -3.09740 0.00002 0.00000 0.00212 0.00212 -3.09528 D42 1.46561 -0.00002 0.00000 0.00040 0.00040 1.46601 D43 -1.24776 0.00003 0.00000 0.00327 0.00327 -1.24449 D44 -0.98522 0.00002 0.00000 0.00204 0.00204 -0.98318 D45 -2.70539 -0.00002 0.00000 0.00032 0.00032 -2.70507 D46 0.86442 0.00003 0.00000 0.00320 0.00320 0.86762 D47 0.50316 0.00001 0.00000 -0.00063 -0.00063 0.50254 D48 -3.07257 0.00000 0.00000 0.00197 0.00197 -3.07060 D49 -1.46543 0.00001 0.00000 -0.00063 -0.00063 -1.46606 D50 1.24203 0.00000 0.00000 0.00196 0.00196 1.24399 D51 2.70582 0.00000 0.00000 -0.00077 -0.00077 2.70505 D52 -0.86991 -0.00001 0.00000 0.00182 0.00182 -0.86809 D53 -1.30294 -0.00013 0.00000 -0.00180 -0.00180 -1.30473 D54 1.70547 -0.00009 0.00000 -0.00132 -0.00132 1.70415 D55 0.33323 0.00003 0.00000 0.00048 0.00048 0.33371 D56 -2.94155 0.00006 0.00000 0.00096 0.00096 -2.94059 D57 3.04113 -0.00002 0.00000 -0.00212 -0.00212 3.03902 D58 -0.23365 0.00001 0.00000 -0.00164 -0.00164 -0.23528 D59 0.00092 -0.00002 0.00000 -0.00096 -0.00096 -0.00005 D60 3.00841 0.00001 0.00000 -0.00011 -0.00011 3.00830 D61 -3.00706 -0.00004 0.00000 -0.00139 -0.00139 -3.00845 D62 0.00043 -0.00002 0.00000 -0.00053 -0.00053 -0.00010 D63 -0.33460 0.00000 0.00000 0.00096 0.00096 -0.33364 D64 -3.03683 0.00001 0.00000 -0.00166 -0.00166 -3.03848 D65 2.94062 -0.00002 0.00000 0.00011 0.00011 2.94073 D66 0.23840 -0.00002 0.00000 -0.00251 -0.00251 0.23588 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.006632 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-9.697675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184022 -1.473433 -0.207572 2 6 0 -0.101358 -0.732524 -0.897747 3 6 0 -0.110206 0.678223 -0.939111 4 6 0 -1.202131 1.444746 -0.293047 5 6 0 -2.193439 0.673975 0.510695 6 6 0 -2.185154 -0.669309 0.549971 7 1 0 0.366446 -1.296662 -1.696277 8 1 0 0.351170 1.200497 -1.769209 9 1 0 -2.937374 1.269078 1.034518 10 1 0 -2.921879 -1.241919 1.107942 11 8 0 -1.317758 2.661126 -0.414502 12 8 0 -1.284423 -2.696179 -0.257527 13 6 0 1.155173 0.048446 1.385856 14 6 0 1.542517 1.179642 0.465372 15 6 0 2.610693 0.707410 -0.317415 16 6 0 2.619487 -0.691171 -0.276302 17 6 0 1.557053 -1.129969 0.533332 18 1 0 1.822596 0.078441 2.262966 19 1 0 0.129448 0.052804 1.753445 20 1 0 1.354187 2.224964 0.684733 21 1 0 3.238090 1.322154 -0.954227 22 1 0 3.254744 -1.334301 -0.876216 23 1 0 1.382135 -2.162855 0.814145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482380 0.000000 3 C 2.513535 1.411381 0.000000 4 C 2.919487 2.513537 1.482316 0.000000 5 C 2.479152 2.887690 2.538074 1.490900 0.000000 6 C 1.490890 2.538127 2.887666 2.479162 1.343883 7 H 2.156720 1.083856 2.168102 3.456127 3.912435 8 H 3.456216 2.168132 1.083836 2.156724 3.456910 9 H 3.484021 3.972788 3.498172 2.191884 1.087188 10 H 2.191876 3.498230 3.972767 3.484031 2.134942 11 O 4.141894 3.637309 2.380190 1.227885 2.360419 12 O 1.227877 2.380224 3.637297 4.141895 3.574131 13 C 3.213560 2.720961 2.720896 3.213293 3.517158 14 C 3.863377 2.866496 2.226093 2.859821 3.770295 15 C 4.378128 3.124967 2.791173 3.883540 4.875097 16 C 3.883728 2.791219 3.125025 4.378035 5.064311 17 C 2.860140 2.226270 2.866600 3.863309 4.161840 18 H 4.189466 3.788056 3.787975 4.189148 4.421951 19 H 2.810728 2.774677 2.774607 2.810469 2.706674 20 H 4.573495 3.656445 2.678381 2.845972 3.875759 21 H 5.284683 3.921327 3.409686 4.490852 5.662830 22 H 4.491001 3.409695 3.921364 5.284594 5.969874 23 H 2.846818 2.679025 3.656872 4.573740 4.574322 6 7 8 9 10 6 C 0.000000 7 H 3.456857 0.000000 8 H 3.912507 2.498271 0.000000 9 H 2.134939 4.995547 4.322050 0.000000 10 H 1.087188 4.322004 4.995623 2.512118 0.000000 11 O 3.574127 4.488160 2.598845 2.580817 4.486068 12 O 2.360418 2.598849 4.488255 4.486078 2.580822 13 C 3.517338 3.454121 3.453704 4.285129 4.285398 14 C 4.161888 3.491125 2.532409 4.516786 5.119345 15 C 5.064372 3.309715 2.730619 5.737965 6.036628 16 C 4.875221 2.731143 3.309447 6.036517 5.738135 17 C 3.770490 2.533079 3.490976 5.119227 4.517028 18 H 4.422165 4.436991 4.436500 5.058064 5.058406 19 H 2.706876 3.711847 3.711530 3.376622 3.376918 20 H 4.574048 4.364252 2.842078 4.410620 5.521153 21 H 5.969934 3.956662 3.002215 6.488011 6.983711 22 H 5.662924 3.002696 3.956435 6.983611 6.488150 23 H 3.876341 2.843262 4.364487 5.521312 4.411233 11 12 13 14 15 11 O 0.000000 12 O 5.359708 0.000000 13 C 4.022782 4.023096 0.000000 14 C 3.339184 4.851408 1.508950 0.000000 15 C 4.388526 5.173000 2.335359 1.405972 0.000000 16 C 5.172900 4.388727 2.335384 2.282517 1.399213 17 C 4.851323 3.339529 1.508962 2.310656 2.282518 18 H 4.868359 4.868774 1.102576 2.126600 2.770390 19 H 3.687512 3.687810 1.089612 2.219384 3.297506 20 H 2.921959 5.662841 2.295301 1.084567 2.210447 21 H 4.779111 6.089787 3.381842 2.215973 1.084927 22 H 6.089696 4.779280 3.381886 3.324378 2.212611 23 H 5.663020 2.922917 2.295260 3.364469 3.320874 16 17 18 19 20 16 C 0.000000 17 C 1.405994 0.000000 18 H 2.770419 2.126594 0.000000 19 H 3.297525 2.219388 1.768338 0.000000 20 H 3.320906 3.364469 2.705140 2.713008 0.000000 21 H 2.212629 3.324398 3.728374 4.313513 2.655249 22 H 1.084926 2.216017 3.728451 4.313543 4.326321 23 H 2.210423 1.084577 2.704902 2.713052 4.389816 21 22 23 21 H 0.000000 22 H 2.657653 0.000000 23 H 4.326314 2.655275 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.196703 1.459675 -0.249321 2 6 0 0.110414 0.705739 -0.919399 3 6 0 0.110324 -0.705642 -0.919425 4 6 0 1.196325 -1.459812 -0.249285 5 6 0 2.191274 -0.672123 0.533277 6 6 0 2.191498 0.671761 0.533191 7 1 0 -0.352533 1.249198 -1.734921 8 1 0 -0.353077 -1.249073 -1.734681 9 1 0 2.930577 -1.256327 1.075600 10 1 0 2.930989 1.255792 1.075446 11 8 0 1.304379 -2.679936 -0.334872 12 8 0 1.304981 2.679773 -0.334879 13 6 0 -1.154643 -0.000039 1.383889 14 6 0 -1.547758 -1.155234 0.496244 15 6 0 -2.611674 -0.699378 -0.301900 16 6 0 -2.611608 0.699835 -0.301770 17 6 0 -1.547662 1.155422 0.496527 18 1 0 -1.823613 -0.000104 2.260332 19 1 0 -0.129542 -0.000122 1.753242 20 1 0 -1.366444 -2.194854 0.746446 21 1 0 -3.241984 -1.328525 -0.921537 22 1 0 -3.241810 1.329128 -0.921367 23 1 0 -1.366597 2.194962 0.747283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239489 0.8867222 0.5915138 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4942359456 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000092 0.000125 Ang= -0.02 deg. 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) = -575.526534870 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000010323 -0.000003634 -0.000000623 2 6 -0.000006797 0.000025445 0.000001152 3 6 0.000045364 -0.000038778 0.000012441 4 6 -0.000020883 0.000012804 0.000002522 5 6 -0.000003125 0.000000029 -0.000002817 6 6 0.000000517 0.000001187 0.000004636 7 1 0.000007910 0.000001181 0.000008455 8 1 -0.000017271 -0.000002646 -0.000018823 9 1 0.000000045 -0.000000113 0.000000242 10 1 0.000000498 0.000000609 0.000001211 11 8 0.000006448 -0.000008666 0.000003247 12 8 0.000000349 0.000006562 -0.000001351 13 6 0.000007145 -0.000000631 0.000020423 14 6 0.000002154 -0.000010621 -0.000013516 15 6 -0.000011722 0.000031107 -0.000002744 16 6 -0.000027396 -0.000023003 0.000008636 17 6 0.000017459 0.000011061 -0.000022814 18 1 -0.000003843 -0.000000213 -0.000000324 19 1 -0.000005211 -0.000000702 -0.000003036 20 1 0.000006720 0.000002351 0.000010590 21 1 -0.000000188 -0.000003246 -0.000003850 22 1 0.000003203 -0.000000776 0.000004021 23 1 -0.000011701 0.000000694 -0.000007680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045364 RMS 0.000012508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031347 RMS 0.000009330 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07304 0.00316 0.00527 0.00706 0.01007 Eigenvalues --- 0.01222 0.01397 0.01723 0.01888 0.02064 Eigenvalues --- 0.02190 0.02316 0.02964 0.03505 0.03711 Eigenvalues --- 0.04109 0.04245 0.04419 0.04833 0.05142 Eigenvalues --- 0.06035 0.06251 0.06519 0.07027 0.09332 Eigenvalues --- 0.09855 0.10289 0.10520 0.10829 0.11103 Eigenvalues --- 0.11468 0.13944 0.14818 0.17990 0.19581 Eigenvalues --- 0.20169 0.20525 0.22164 0.22533 0.23473 Eigenvalues --- 0.25243 0.26787 0.28416 0.28884 0.30404 Eigenvalues --- 0.32027 0.32895 0.33946 0.35398 0.35568 Eigenvalues --- 0.36030 0.36140 0.36207 0.36621 0.36662 Eigenvalues --- 0.36851 0.37065 0.37699 0.41220 0.50788 Eigenvalues --- 0.56674 0.79969 0.82657 Eigenvectors required to have negative eigenvalues: R8 D38 D47 R4 D39 1 0.59651 0.21975 -0.20350 -0.19402 0.17744 D63 D53 R22 A30 D10 1 0.17412 -0.16831 -0.15367 -0.15213 -0.14989 RFO step: Lambda0=1.729391614D-08 Lambda=-8.11837184D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018796 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80129 -0.00001 0.00000 -0.00009 -0.00009 2.80121 R2 2.81737 0.00000 0.00000 0.00003 0.00003 2.81740 R3 2.32035 -0.00001 0.00000 0.00000 0.00000 2.32035 R4 2.66712 -0.00003 0.00000 -0.00019 -0.00019 2.66694 R5 2.04819 0.00000 0.00000 -0.00002 -0.00002 2.04817 R6 2.80117 0.00001 0.00000 0.00013 0.00013 2.80130 R7 2.04815 0.00001 0.00000 0.00002 0.00002 2.04817 R8 4.20671 -0.00002 0.00000 -0.00006 -0.00006 4.20665 R9 2.81739 0.00000 0.00000 -0.00002 -0.00002 2.81738 R10 2.32037 -0.00001 0.00000 -0.00002 -0.00002 2.32034 R11 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.85150 0.00000 0.00000 0.00007 0.00007 2.85157 R15 2.85152 0.00000 0.00000 -0.00002 -0.00002 2.85151 R16 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08355 R17 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R18 2.65690 -0.00001 0.00000 -0.00009 -0.00009 2.65681 R19 2.04954 0.00000 0.00000 0.00001 0.00001 2.04954 R20 2.64413 0.00002 0.00000 0.00010 0.00010 2.64423 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.65694 -0.00002 0.00000 -0.00017 -0.00017 2.65677 R23 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R24 2.04955 0.00000 0.00000 -0.00001 -0.00001 2.04954 A1 2.04590 0.00000 0.00000 -0.00001 -0.00001 2.04589 A2 2.13945 0.00000 0.00000 0.00002 0.00002 2.13947 A3 2.09771 0.00000 0.00000 -0.00001 -0.00001 2.09770 A4 2.10442 0.00000 0.00000 0.00011 0.00011 2.10452 A5 1.98024 0.00000 0.00000 0.00009 0.00009 1.98033 A6 2.09598 0.00000 0.00000 0.00009 0.00009 2.09607 A7 2.10450 0.00000 0.00000 -0.00005 -0.00005 2.10444 A8 2.09606 0.00000 0.00000 -0.00002 -0.00002 2.09604 A9 1.77420 -0.00003 0.00000 0.00009 0.00009 1.77429 A10 1.98035 0.00000 0.00000 -0.00009 -0.00009 1.98026 A11 1.72687 0.00002 0.00000 -0.00002 -0.00002 1.72685 A12 1.62946 0.00002 0.00000 0.00028 0.00028 1.62974 A13 2.04589 0.00000 0.00000 0.00002 0.00002 2.04591 A14 2.13948 0.00000 0.00000 -0.00005 -0.00005 2.13943 A15 2.09769 0.00001 0.00000 0.00003 0.00003 2.09772 A16 2.12752 0.00000 0.00000 -0.00002 -0.00002 2.12751 A17 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A18 2.13800 0.00000 0.00000 0.00001 0.00001 2.13801 A19 2.12752 0.00000 0.00000 0.00000 0.00000 2.12752 A20 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A21 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A22 1.74409 -0.00001 0.00000 -0.00001 -0.00001 1.74409 A23 1.88546 0.00001 0.00000 0.00002 0.00002 1.88548 A24 2.03135 0.00000 0.00000 -0.00003 -0.00003 2.03132 A25 1.88543 0.00001 0.00000 0.00009 0.00009 1.88553 A26 2.03134 0.00000 0.00000 -0.00006 -0.00006 2.03127 A27 1.87691 0.00000 0.00000 0.00000 0.00000 1.87692 A28 1.59623 -0.00003 0.00000 -0.00003 -0.00003 1.59620 A29 1.70836 -0.00001 0.00000 -0.00002 -0.00002 1.70835 A30 1.78829 0.00003 0.00000 0.00018 0.00018 1.78847 A31 1.85758 0.00001 0.00000 0.00002 0.00002 1.85759 A32 2.15865 0.00000 0.00000 -0.00009 -0.00009 2.15856 A33 2.17518 0.00000 0.00000 0.00000 0.00000 2.17518 A34 1.90090 -0.00001 0.00000 0.00000 0.00000 1.90090 A35 2.18441 0.00001 0.00000 0.00005 0.00005 2.18446 A36 2.18950 0.00000 0.00000 -0.00005 -0.00005 2.18944 A37 1.90088 0.00000 0.00000 0.00001 0.00001 1.90088 A38 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A39 2.18446 0.00000 0.00000 0.00002 0.00002 2.18448 A40 1.85757 0.00001 0.00000 0.00008 0.00008 1.85765 A41 2.15855 -0.00001 0.00000 0.00008 0.00008 2.15862 A42 2.17509 0.00000 0.00000 0.00015 0.00015 2.17524 D1 -0.10860 0.00000 0.00000 0.00028 0.00028 -0.10832 D2 -2.77936 0.00000 0.00000 -0.00034 -0.00034 -2.77971 D3 3.01596 0.00000 0.00000 0.00020 0.00020 3.01616 D4 0.34520 0.00000 0.00000 -0.00042 -0.00042 0.34477 D5 0.10999 0.00000 0.00000 -0.00009 -0.00009 0.10990 D6 -3.06303 0.00000 0.00000 -0.00013 -0.00013 -3.06316 D7 -3.01500 0.00000 0.00000 -0.00001 -0.00001 -3.01501 D8 0.09516 0.00000 0.00000 -0.00005 -0.00005 0.09511 D9 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D10 -2.64037 0.00000 0.00000 0.00026 0.00026 -2.64010 D11 1.88216 0.00000 0.00000 -0.00013 -0.00013 1.88203 D12 2.64000 0.00000 0.00000 0.00052 0.00052 2.64052 D13 -0.00051 0.00001 0.00000 0.00093 0.00093 0.00042 D14 -1.76117 0.00000 0.00000 0.00054 0.00054 -1.76063 D15 0.10846 0.00000 0.00000 -0.00016 -0.00016 0.10830 D16 -3.01600 -0.00001 0.00000 -0.00026 -0.00026 -3.01626 D17 2.77982 -0.00001 0.00000 -0.00053 -0.00053 2.77929 D18 -0.34464 -0.00001 0.00000 -0.00063 -0.00063 -0.34527 D19 -1.79916 0.00002 0.00000 -0.00024 -0.00024 -1.79941 D20 1.35956 0.00002 0.00000 -0.00034 -0.00034 1.35922 D21 -0.66453 0.00000 0.00000 -0.00011 -0.00011 -0.66465 D22 1.19963 0.00000 0.00000 -0.00010 -0.00010 1.19953 D23 -2.84642 0.00000 0.00000 -0.00005 -0.00005 -2.84647 D24 1.49857 0.00000 0.00000 -0.00015 -0.00015 1.49842 D25 -2.92045 0.00000 0.00000 -0.00014 -0.00014 -2.92059 D26 -0.68332 0.00000 0.00000 -0.00008 -0.00008 -0.68340 D27 -2.78803 0.00000 0.00000 -0.00019 -0.00019 -2.78822 D28 -0.92387 0.00000 0.00000 -0.00018 -0.00018 -0.92405 D29 1.31327 0.00000 0.00000 -0.00012 -0.00012 1.31314 D30 -0.11014 0.00001 0.00000 0.00036 0.00036 -0.10978 D31 3.06303 0.00000 0.00000 0.00016 0.00016 3.06319 D32 3.01475 0.00001 0.00000 0.00046 0.00046 3.01521 D33 -0.09526 0.00000 0.00000 0.00026 0.00026 -0.09501 D34 0.00015 0.00000 0.00000 -0.00023 -0.00023 -0.00009 D35 -3.10783 0.00000 0.00000 -0.00019 -0.00019 -3.10802 D36 3.10797 0.00000 0.00000 -0.00002 -0.00002 3.10795 D37 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D38 1.21933 -0.00002 0.00000 0.00010 0.00010 1.21943 D39 -0.50256 0.00000 0.00000 0.00013 0.00013 -0.50243 D40 3.07012 -0.00001 0.00000 0.00028 0.00028 3.07040 D41 -3.09528 -0.00001 0.00000 0.00021 0.00021 -3.09507 D42 1.46601 0.00001 0.00000 0.00024 0.00024 1.46625 D43 -1.24449 0.00000 0.00000 0.00039 0.00039 -1.24410 D44 -0.98318 -0.00001 0.00000 0.00021 0.00021 -0.98297 D45 -2.70507 0.00001 0.00000 0.00023 0.00023 -2.70483 D46 0.86762 0.00000 0.00000 0.00039 0.00039 0.86800 D47 0.50254 0.00000 0.00000 -0.00015 -0.00015 0.50239 D48 -3.07060 0.00001 0.00000 0.00056 0.00056 -3.07004 D49 -1.46606 0.00000 0.00000 -0.00020 -0.00020 -1.46626 D50 1.24399 0.00000 0.00000 0.00051 0.00051 1.24450 D51 2.70505 -0.00001 0.00000 -0.00023 -0.00023 2.70481 D52 -0.86809 0.00000 0.00000 0.00048 0.00048 -0.86761 D53 -1.30473 0.00003 0.00000 -0.00001 -0.00001 -1.30475 D54 1.70415 0.00002 0.00000 -0.00008 -0.00008 1.70407 D55 0.33371 0.00000 0.00000 -0.00005 -0.00005 0.33366 D56 -2.94059 -0.00001 0.00000 -0.00012 -0.00012 -2.94071 D57 3.03902 0.00000 0.00000 -0.00023 -0.00023 3.03879 D58 -0.23528 0.00000 0.00000 -0.00030 -0.00030 -0.23559 D59 -0.00005 0.00001 0.00000 -0.00006 -0.00006 -0.00010 D60 3.00830 0.00000 0.00000 0.00007 0.00007 3.00836 D61 -3.00845 0.00001 0.00000 0.00000 0.00000 -3.00844 D62 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00002 D63 -0.33364 -0.00001 0.00000 0.00012 0.00012 -0.33351 D64 -3.03848 -0.00001 0.00000 -0.00057 -0.00057 -3.03906 D65 2.94073 0.00000 0.00000 0.00000 0.00000 2.94073 D66 0.23588 0.00000 0.00000 -0.00069 -0.00069 0.23519 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-3.194476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4909 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4823 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(3,14) 2.2261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0872 -DE/DX = 0.0 ! ! R14 R(13,14) 1.5089 -DE/DX = 0.0 ! ! R15 R(13,17) 1.509 -DE/DX = 0.0 ! ! R16 R(13,18) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,19) 1.0896 -DE/DX = 0.0 ! ! R18 R(14,15) 1.406 -DE/DX = 0.0 ! ! R19 R(14,20) 1.0846 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3992 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0849 -DE/DX = 0.0 ! ! R22 R(16,17) 1.406 -DE/DX = 0.0 ! ! R23 R(16,22) 1.0849 -DE/DX = 0.0 ! ! R24 R(17,23) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2212 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5815 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.1901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5742 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.4595 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5789 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0951 -DE/DX = 0.0 ! ! A9 A(2,3,14) 101.654 -DE/DX = 0.0 ! ! A10 A(4,3,8) 113.466 -DE/DX = 0.0 ! ! A11 A(4,3,14) 98.9423 -DE/DX = 0.0 ! ! A12 A(8,3,14) 93.3611 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.2207 -DE/DX = 0.0 ! ! A14 A(3,4,11) 122.5831 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1889 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8981 -DE/DX = 0.0 ! ! A17 A(4,5,9) 115.5779 -DE/DX = 0.0 ! ! A18 A(6,5,9) 122.4981 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.898 -DE/DX = 0.0 ! ! A20 A(1,6,10) 115.578 -DE/DX = 0.0 ! ! A21 A(5,6,10) 122.4984 -DE/DX = 0.0 ! ! A22 A(14,13,17) 99.9292 -DE/DX = 0.0 ! ! A23 A(14,13,18) 108.0287 -DE/DX = 0.0 ! ! A24 A(14,13,19) 116.3877 -DE/DX = 0.0 ! ! A25 A(17,13,18) 108.0273 -DE/DX = 0.0 ! ! A26 A(17,13,19) 116.3872 -DE/DX = 0.0 ! ! A27 A(18,13,19) 107.5392 -DE/DX = 0.0 ! ! A28 A(3,14,13) 91.4573 -DE/DX = 0.0 ! ! A29 A(3,14,15) 97.882 -DE/DX = 0.0 ! ! A30 A(3,14,20) 102.4615 -DE/DX = 0.0 ! ! A31 A(13,14,15) 106.4312 -DE/DX = 0.0 ! ! A32 A(13,14,20) 123.6816 -DE/DX = 0.0 ! ! A33 A(15,14,20) 124.6287 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.9135 -DE/DX = 0.0 ! ! A35 A(14,15,21) 125.1577 -DE/DX = 0.0 ! ! A36 A(16,15,21) 125.449 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.9123 -DE/DX = 0.0 ! ! A38 A(15,16,22) 125.4472 -DE/DX = 0.0 ! ! A39 A(17,16,22) 125.1603 -DE/DX = 0.0 ! ! A40 A(13,17,16) 106.4311 -DE/DX = 0.0 ! ! A41 A(13,17,23) 123.6757 -DE/DX = 0.0 ! ! A42 A(16,17,23) 124.6235 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2225 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -159.2459 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 172.8017 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 19.7783 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 6.3021 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -175.4987 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -172.7467 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 5.4525 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0079 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -151.2819 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 107.8397 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 151.2607 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0292 -DE/DX = 0.0 ! ! D14 D(7,2,3,14) -100.9076 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 6.2145 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -172.8041 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 159.2721 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) -19.7465 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -103.0845 -DE/DX = 0.0 ! ! D20 D(14,3,4,11) 77.8969 -DE/DX = 0.0 ! ! D21 D(2,3,14,13) -38.075 -DE/DX = 0.0 ! ! D22 D(2,3,14,15) 68.7337 -DE/DX = 0.0 ! ! D23 D(2,3,14,20) -163.088 -DE/DX = 0.0 ! ! D24 D(4,3,14,13) 85.8618 -DE/DX = 0.0 ! ! D25 D(4,3,14,15) -167.3296 -DE/DX = 0.0 ! ! D26 D(4,3,14,20) -39.1513 -DE/DX = 0.0 ! ! D27 D(8,3,14,13) -159.7423 -DE/DX = 0.0 ! ! D28 D(8,3,14,15) -52.9337 -DE/DX = 0.0 ! ! D29 D(8,3,14,20) 75.2446 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -6.3108 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 175.4985 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 172.7325 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) -5.4582 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 0.0085 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) -178.0656 -DE/DX = 0.0 ! ! D36 D(9,5,6,1) 178.0734 -DE/DX = 0.0 ! ! D37 D(9,5,6,10) -0.0006 -DE/DX = 0.0 ! ! D38 D(17,13,14,3) 69.8623 -DE/DX = 0.0 ! ! D39 D(17,13,14,15) -28.7948 -DE/DX = 0.0 ! ! D40 D(17,13,14,20) 175.9049 -DE/DX = 0.0 ! ! D41 D(18,13,14,3) -177.3466 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 83.9964 -DE/DX = 0.0 ! ! D43 D(18,13,14,20) -71.3039 -DE/DX = 0.0 ! ! D44 D(19,13,14,3) -56.3318 -DE/DX = 0.0 ! ! D45 D(19,13,14,15) -154.9889 -DE/DX = 0.0 ! ! D46 D(19,13,14,20) 49.7108 -DE/DX = 0.0 ! ! D47 D(14,13,17,16) 28.7932 -DE/DX = 0.0 ! ! D48 D(14,13,17,23) -175.9324 -DE/DX = 0.0 ! ! D49 D(18,13,17,16) -83.999 -DE/DX = 0.0 ! ! D50 D(18,13,17,23) 71.2754 -DE/DX = 0.0 ! ! D51 D(19,13,17,16) 154.9877 -DE/DX = 0.0 ! ! D52 D(19,13,17,23) -49.7379 -DE/DX = 0.0 ! ! D53 D(3,14,15,16) -74.7556 -DE/DX = 0.0 ! ! D54 D(3,14,15,21) 97.6406 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) 19.1203 -DE/DX = 0.0 ! ! D56 D(13,14,15,21) -168.4836 -DE/DX = 0.0 ! ! D57 D(20,14,15,16) 174.123 -DE/DX = 0.0 ! ! D58 D(20,14,15,21) -13.4808 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -0.0026 -DE/DX = 0.0 ! ! D60 D(14,15,16,22) 172.3628 -DE/DX = 0.0 ! ! D61 D(21,15,16,17) -172.3712 -DE/DX = 0.0 ! ! D62 D(21,15,16,22) -0.0058 -DE/DX = 0.0 ! ! D63 D(15,16,17,13) -19.1159 -DE/DX = 0.0 ! ! D64 D(15,16,17,23) -174.0922 -DE/DX = 0.0 ! ! D65 D(22,16,17,13) 168.4915 -DE/DX = 0.0 ! ! D66 D(22,16,17,23) 13.5151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184022 -1.473433 -0.207572 2 6 0 -0.101358 -0.732524 -0.897747 3 6 0 -0.110206 0.678223 -0.939111 4 6 0 -1.202131 1.444746 -0.293047 5 6 0 -2.193439 0.673975 0.510695 6 6 0 -2.185154 -0.669309 0.549971 7 1 0 0.366446 -1.296662 -1.696277 8 1 0 0.351170 1.200497 -1.769209 9 1 0 -2.937374 1.269078 1.034518 10 1 0 -2.921879 -1.241919 1.107942 11 8 0 -1.317758 2.661126 -0.414502 12 8 0 -1.284423 -2.696179 -0.257527 13 6 0 1.155173 0.048446 1.385856 14 6 0 1.542517 1.179642 0.465372 15 6 0 2.610693 0.707410 -0.317415 16 6 0 2.619487 -0.691171 -0.276302 17 6 0 1.557053 -1.129969 0.533332 18 1 0 1.822596 0.078441 2.262966 19 1 0 0.129448 0.052804 1.753445 20 1 0 1.354187 2.224964 0.684733 21 1 0 3.238090 1.322154 -0.954227 22 1 0 3.254744 -1.334301 -0.876216 23 1 0 1.382135 -2.162855 0.814145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482380 0.000000 3 C 2.513535 1.411381 0.000000 4 C 2.919487 2.513537 1.482316 0.000000 5 C 2.479152 2.887690 2.538074 1.490900 0.000000 6 C 1.490890 2.538127 2.887666 2.479162 1.343883 7 H 2.156720 1.083856 2.168102 3.456127 3.912435 8 H 3.456216 2.168132 1.083836 2.156724 3.456910 9 H 3.484021 3.972788 3.498172 2.191884 1.087188 10 H 2.191876 3.498230 3.972767 3.484031 2.134942 11 O 4.141894 3.637309 2.380190 1.227885 2.360419 12 O 1.227877 2.380224 3.637297 4.141895 3.574131 13 C 3.213560 2.720961 2.720896 3.213293 3.517158 14 C 3.863377 2.866496 2.226093 2.859821 3.770295 15 C 4.378128 3.124967 2.791173 3.883540 4.875097 16 C 3.883728 2.791219 3.125025 4.378035 5.064311 17 C 2.860140 2.226270 2.866600 3.863309 4.161840 18 H 4.189466 3.788056 3.787975 4.189148 4.421951 19 H 2.810728 2.774677 2.774607 2.810469 2.706674 20 H 4.573495 3.656445 2.678381 2.845972 3.875759 21 H 5.284683 3.921327 3.409686 4.490852 5.662830 22 H 4.491001 3.409695 3.921364 5.284594 5.969874 23 H 2.846818 2.679025 3.656872 4.573740 4.574322 6 7 8 9 10 6 C 0.000000 7 H 3.456857 0.000000 8 H 3.912507 2.498271 0.000000 9 H 2.134939 4.995547 4.322050 0.000000 10 H 1.087188 4.322004 4.995623 2.512118 0.000000 11 O 3.574127 4.488160 2.598845 2.580817 4.486068 12 O 2.360418 2.598849 4.488255 4.486078 2.580822 13 C 3.517338 3.454121 3.453704 4.285129 4.285398 14 C 4.161888 3.491125 2.532409 4.516786 5.119345 15 C 5.064372 3.309715 2.730619 5.737965 6.036628 16 C 4.875221 2.731143 3.309447 6.036517 5.738135 17 C 3.770490 2.533079 3.490976 5.119227 4.517028 18 H 4.422165 4.436991 4.436500 5.058064 5.058406 19 H 2.706876 3.711847 3.711530 3.376622 3.376918 20 H 4.574048 4.364252 2.842078 4.410620 5.521153 21 H 5.969934 3.956662 3.002215 6.488011 6.983711 22 H 5.662924 3.002696 3.956435 6.983611 6.488150 23 H 3.876341 2.843262 4.364487 5.521312 4.411233 11 12 13 14 15 11 O 0.000000 12 O 5.359708 0.000000 13 C 4.022782 4.023096 0.000000 14 C 3.339184 4.851408 1.508950 0.000000 15 C 4.388526 5.173000 2.335359 1.405972 0.000000 16 C 5.172900 4.388727 2.335384 2.282517 1.399213 17 C 4.851323 3.339529 1.508962 2.310656 2.282518 18 H 4.868359 4.868774 1.102576 2.126600 2.770390 19 H 3.687512 3.687810 1.089612 2.219384 3.297506 20 H 2.921959 5.662841 2.295301 1.084567 2.210447 21 H 4.779111 6.089787 3.381842 2.215973 1.084927 22 H 6.089696 4.779280 3.381886 3.324378 2.212611 23 H 5.663020 2.922917 2.295260 3.364469 3.320874 16 17 18 19 20 16 C 0.000000 17 C 1.405994 0.000000 18 H 2.770419 2.126594 0.000000 19 H 3.297525 2.219388 1.768338 0.000000 20 H 3.320906 3.364469 2.705140 2.713008 0.000000 21 H 2.212629 3.324398 3.728374 4.313513 2.655249 22 H 1.084926 2.216017 3.728451 4.313543 4.326321 23 H 2.210423 1.084577 2.704902 2.713052 4.389816 21 22 23 21 H 0.000000 22 H 2.657653 0.000000 23 H 4.326314 2.655275 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.196703 1.459675 -0.249321 2 6 0 0.110414 0.705739 -0.919399 3 6 0 0.110324 -0.705642 -0.919425 4 6 0 1.196325 -1.459812 -0.249285 5 6 0 2.191274 -0.672123 0.533277 6 6 0 2.191498 0.671761 0.533191 7 1 0 -0.352533 1.249198 -1.734921 8 1 0 -0.353077 -1.249073 -1.734681 9 1 0 2.930577 -1.256327 1.075600 10 1 0 2.930989 1.255792 1.075446 11 8 0 1.304379 -2.679936 -0.334872 12 8 0 1.304981 2.679773 -0.334879 13 6 0 -1.154643 -0.000039 1.383889 14 6 0 -1.547758 -1.155234 0.496244 15 6 0 -2.611674 -0.699378 -0.301900 16 6 0 -2.611608 0.699835 -0.301770 17 6 0 -1.547662 1.155422 0.496527 18 1 0 -1.823613 -0.000104 2.260332 19 1 0 -0.129542 -0.000122 1.753242 20 1 0 -1.366444 -2.194854 0.746446 21 1 0 -3.241984 -1.328525 -0.921537 22 1 0 -3.241810 1.329128 -0.921367 23 1 0 -1.366597 2.194962 0.747283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239489 0.8867222 0.5915138 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27825 -10.22334 Alpha occ. eigenvalues -- -10.22332 -10.21700 -10.21619 -10.20898 -10.20799 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03314 Alpha occ. eigenvalues -- -0.88726 -0.83575 -0.76864 -0.72795 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40926 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38104 -0.37271 Alpha occ. eigenvalues -- -0.33444 -0.28741 -0.25598 -0.25576 -0.25008 Alpha occ. eigenvalues -- -0.24351 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03532 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15589 0.15962 0.17004 0.17079 Alpha virt. eigenvalues -- 0.18745 0.19216 0.21098 0.22011 0.25350 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29981 0.32263 0.34274 Alpha virt. eigenvalues -- 0.36389 0.39854 0.45833 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53640 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59286 Alpha virt. eigenvalues -- 0.61081 0.62469 0.63900 0.65215 0.65499 Alpha virt. eigenvalues -- 0.67640 0.67943 0.68509 0.72187 0.73957 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79701 0.80345 0.81979 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82717 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89341 0.91001 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94843 0.98569 1.01501 Alpha virt. eigenvalues -- 1.02555 1.03786 1.04649 1.05893 1.06133 Alpha virt. eigenvalues -- 1.09492 1.11592 1.14931 1.16925 1.20944 Alpha virt. eigenvalues -- 1.22202 1.22415 1.23076 1.27284 1.32111 Alpha virt. eigenvalues -- 1.32562 1.39184 1.40227 1.40935 1.43475 Alpha virt. eigenvalues -- 1.44657 1.46106 1.47068 1.51419 1.52257 Alpha virt. eigenvalues -- 1.58377 1.63782 1.64469 1.66251 1.70208 Alpha virt. eigenvalues -- 1.77006 1.77205 1.79798 1.82734 1.83858 Alpha virt. eigenvalues -- 1.84606 1.87610 1.89138 1.89568 1.89792 Alpha virt. eigenvalues -- 1.90942 1.93126 1.95697 1.98324 1.98964 Alpha virt. eigenvalues -- 2.03349 2.05073 2.06064 2.07008 2.07441 Alpha virt. eigenvalues -- 2.09049 2.11479 2.13014 2.17998 2.18848 Alpha virt. eigenvalues -- 2.22716 2.25613 2.25654 2.28320 2.30652 Alpha virt. eigenvalues -- 2.32432 2.37546 2.37588 2.40380 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52410 2.57313 2.58328 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62377 2.63839 2.66180 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71289 2.76347 2.84390 2.92097 Alpha virt. eigenvalues -- 2.95085 2.96445 2.97526 3.02390 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03093 4.03773 4.10314 4.16794 Alpha virt. eigenvalues -- 4.22066 4.31874 4.35930 4.36358 4.46112 Alpha virt. eigenvalues -- 4.52092 4.63745 4.64165 4.90998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407493 0.350921 -0.006521 -0.018527 -0.015867 0.372379 2 C 0.350921 5.421707 0.303573 -0.006516 -0.001144 -0.109486 3 C -0.006521 0.303573 5.421751 0.350942 -0.109483 -0.001137 4 C -0.018527 -0.006516 0.350942 4.407462 0.372373 -0.015872 5 C -0.015867 -0.001144 -0.109483 0.372373 5.250469 0.415596 6 C 0.372379 -0.109486 -0.001137 -0.015872 0.415596 5.250435 7 H -0.031532 0.351081 -0.030754 0.002515 -0.000556 0.006352 8 H 0.002515 -0.030752 0.351075 -0.031536 0.006352 -0.000556 9 H 0.003337 -0.000713 0.006805 -0.031637 0.342215 -0.034470 10 H -0.031637 0.006804 -0.000713 0.003337 -0.034472 0.342215 11 O -0.000067 0.005180 -0.073560 0.509309 -0.066254 0.005981 12 O 0.509324 -0.073555 0.005179 -0.000067 0.005981 -0.066247 13 C -0.005190 -0.012465 -0.012469 -0.005191 -0.003430 -0.003429 14 C 0.000201 -0.031488 0.100187 -0.002307 -0.000193 -0.000596 15 C 0.000426 -0.024390 -0.007270 0.000364 0.000026 -0.000022 16 C 0.000364 -0.007261 -0.024389 0.000426 -0.000022 0.000027 17 C -0.002303 0.100199 -0.031477 0.000199 -0.000596 -0.000192 18 H 0.000066 0.003330 0.003332 0.000065 -0.000002 -0.000002 19 H -0.000044 -0.004800 -0.004805 -0.000042 0.008234 0.008233 20 H 0.000022 0.001406 -0.018334 0.000712 0.000270 -0.000072 21 H 0.000006 -0.000168 -0.000248 -0.000049 0.000002 0.000000 22 H -0.000049 -0.000248 -0.000167 0.000006 0.000000 0.000002 23 H 0.000711 -0.018301 0.001404 0.000022 -0.000072 0.000269 7 8 9 10 11 12 1 C -0.031532 0.002515 0.003337 -0.031637 -0.000067 0.509324 2 C 0.351081 -0.030752 -0.000713 0.006804 0.005180 -0.073555 3 C -0.030754 0.351075 0.006805 -0.000713 -0.073560 0.005179 4 C 0.002515 -0.031536 -0.031637 0.003337 0.509309 -0.000067 5 C -0.000556 0.006352 0.342215 -0.034472 -0.066254 0.005981 6 C 0.006352 -0.000556 -0.034470 0.342215 0.005981 -0.066247 7 H 0.553880 -0.006309 0.000016 -0.000153 -0.000054 0.001895 8 H -0.006309 0.553882 -0.000153 0.000016 0.001895 -0.000054 9 H 0.000016 -0.000153 0.557601 -0.006676 0.001936 -0.000069 10 H -0.000153 0.000016 -0.006676 0.557606 -0.000069 0.001936 11 O -0.000054 0.001895 0.001936 -0.000069 8.105505 0.000000 12 O 0.001895 -0.000054 -0.000069 0.001936 0.000000 8.105452 13 C 0.001301 0.001301 0.000007 0.000007 -0.000166 -0.000165 14 C 0.000950 -0.010135 -0.000003 0.000003 -0.004468 0.000015 15 C -0.000266 -0.003050 0.000000 0.000001 0.000081 -0.000001 16 C -0.003048 -0.000266 0.000001 0.000000 -0.000001 0.000081 17 C -0.010125 0.000950 0.000003 -0.000003 0.000015 -0.004458 18 H -0.000033 -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 19 H 0.000173 0.000173 0.000023 0.000023 -0.000123 -0.000123 20 H -0.000059 0.000401 -0.000011 0.000001 0.005252 0.000000 21 H -0.000030 0.001007 0.000000 0.000000 0.000001 0.000000 22 H 0.001006 -0.000030 0.000000 0.000000 0.000000 0.000001 23 H 0.000399 -0.000059 0.000001 -0.000011 0.000000 0.005235 13 14 15 16 17 18 1 C -0.005190 0.000201 0.000426 0.000364 -0.002303 0.000066 2 C -0.012465 -0.031488 -0.024390 -0.007261 0.100199 0.003330 3 C -0.012469 0.100187 -0.007270 -0.024389 -0.031477 0.003332 4 C -0.005191 -0.002307 0.000364 0.000426 0.000199 0.000065 5 C -0.003430 -0.000193 0.000026 -0.000022 -0.000596 -0.000002 6 C -0.003429 -0.000596 -0.000022 0.000027 -0.000192 -0.000002 7 H 0.001301 0.000950 -0.000266 -0.003048 -0.010125 -0.000033 8 H 0.001301 -0.010135 -0.003050 -0.000266 0.000950 -0.000033 9 H 0.000007 -0.000003 0.000000 0.000001 0.000003 -0.000001 10 H 0.000007 0.000003 0.000001 0.000000 -0.000003 -0.000001 11 O -0.000166 -0.004468 0.000081 -0.000001 0.000015 -0.000012 12 O -0.000165 0.000015 -0.000001 0.000081 -0.004458 -0.000012 13 C 5.114928 0.366950 -0.070154 -0.070149 0.366939 0.350660 14 C 0.366950 5.067161 0.520120 -0.050007 -0.073440 -0.029559 15 C -0.070154 0.520120 4.897221 0.533663 -0.050010 -0.001910 16 C -0.070149 -0.050007 0.533663 4.897209 0.520102 -0.001912 17 C 0.366939 -0.073440 -0.050010 0.520102 5.067097 -0.029554 18 H 0.350660 -0.029559 -0.001910 -0.001912 -0.029554 0.552833 19 H 0.361445 -0.033224 0.005172 0.005172 -0.033223 -0.029100 20 H -0.040165 0.363838 -0.038370 0.006748 0.005233 -0.000433 21 H 0.006414 -0.049468 0.369829 -0.047484 0.006184 -0.000173 22 H 0.006413 0.006183 -0.047482 0.369832 -0.049466 -0.000173 23 H -0.040172 0.005233 0.006747 -0.038374 0.363854 -0.000432 19 20 21 22 23 1 C -0.000044 0.000022 0.000006 -0.000049 0.000711 2 C -0.004800 0.001406 -0.000168 -0.000248 -0.018301 3 C -0.004805 -0.018334 -0.000248 -0.000167 0.001404 4 C -0.000042 0.000712 -0.000049 0.000006 0.000022 5 C 0.008234 0.000270 0.000002 0.000000 -0.000072 6 C 0.008233 -0.000072 0.000000 0.000002 0.000269 7 H 0.000173 -0.000059 -0.000030 0.001006 0.000399 8 H 0.000173 0.000401 0.001007 -0.000030 -0.000059 9 H 0.000023 -0.000011 0.000000 0.000000 0.000001 10 H 0.000023 0.000001 0.000000 0.000000 -0.000011 11 O -0.000123 0.005252 0.000001 0.000000 0.000000 12 O -0.000123 0.000000 0.000000 0.000001 0.005235 13 C 0.361445 -0.040165 0.006414 0.006413 -0.040172 14 C -0.033224 0.363838 -0.049468 0.006183 0.005233 15 C 0.005172 -0.038370 0.369829 -0.047482 0.006747 16 C 0.005172 0.006748 -0.047484 0.369832 -0.038374 17 C -0.033223 0.005233 0.006184 -0.049466 0.363854 18 H -0.029100 -0.000433 -0.000173 -0.000173 -0.000432 19 H 0.554273 -0.001116 -0.000116 -0.000116 -0.001116 20 H -0.001116 0.550617 -0.003472 -0.000106 -0.000127 21 H -0.000116 -0.003472 0.576069 -0.003230 -0.000106 22 H -0.000116 -0.000106 -0.003230 0.576055 -0.003472 23 H -0.001116 -0.000127 -0.000106 -0.003472 0.550635 Mulliken charges: 1 1 C 0.463974 2 C -0.222915 3 C -0.222919 4 C 0.464010 5 C -0.169427 6 C -0.169407 7 H 0.163352 8 H 0.163365 9 H 0.161790 10 H 0.161788 11 O -0.490382 12 O -0.490348 13 C -0.313220 14 C -0.145953 15 C -0.090725 16 C -0.090711 17 C -0.145930 18 H 0.183059 19 H 0.165027 20 H 0.167765 21 H 0.145035 22 H 0.145042 23 H 0.167730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463974 2 C -0.059563 3 C -0.059554 4 C 0.464010 5 C -0.007637 6 C -0.007619 11 O -0.490382 12 O -0.490348 13 C 0.034865 14 C 0.021812 15 C 0.054310 16 C 0.054331 17 C 0.021800 Electronic spatial extent (au): = 1993.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5114 Y= 0.0002 Z= 1.1652 Tot= 2.7686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9517 YY= -90.6804 ZZ= -70.3689 XY= -0.0026 XZ= 4.5499 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7153 YY= -14.0134 ZZ= 6.2981 XY= -0.0026 XZ= 4.5499 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2819 YYY= 0.0064 ZZZ= -1.8573 XYY= -30.8329 XXY= -0.0043 XXZ= 0.1922 XZZ= 0.3423 YZZ= 0.0020 YYZ= 8.5121 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3788 YYYY= -1092.3273 ZZZZ= -303.9784 XXXY= -0.0108 XXXZ= 54.6609 YYYX= -0.0159 YYYZ= 0.0017 ZZZX= -2.3982 ZZZY= -0.0027 XXYY= -393.5562 XXZZ= -261.9413 YYZZ= -198.7488 XXYZ= 0.0009 YYXZ= 16.8259 ZZXY= -0.0001 N-N= 7.674942359456D+02 E-N=-2.873705212362D+03 KE= 5.702132772468D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RB3LYP|6-31G(d)|C11H10O2|CAB14|17-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine||Title Card Required||0,1|C,-1.1840224654,-1.4734 333311,-0.2075723904|C,-0.1013583502,-0.7325235708,-0.8977472733|C,-0. 1102058703,0.6782229228,-0.9391114117|C,-1.2021313259,1.4447464731,-0. 2930465469|C,-2.1934393908,0.673974767,0.5106953913|C,-2.185154147,-0. 669308999,0.549970532|H,0.3664455258,-1.2966621316,-1.6962772392|H,0.3 511704757,1.2004969949,-1.7692087635|H,-2.9373744914,1.2690779025,1.03 45181593|H,-2.9218789704,-1.2419194398,1.1079418872|O,-1.3177583453,2. 6611264946,-0.4145015587|O,-1.2844225856,-2.6961789927,-0.2575273478|C ,1.1551733551,0.0484463328,1.385855673|C,1.5425174402,1.1796419188,0.4 653721652|C,2.6106927385,0.707410257,-0.3174145876|C,2.6194870801,-0.6 911708744,-0.2763024333|C,1.5570526645,-1.1299687919,0.5333319265|H,1. 8225956434,0.0784412019,2.2629655621|H,0.1294476996,0.0528035807,1.753 4453599|H,1.354186994,2.2249641302,0.6847332297|H,3.2380896143,1.32215 37652,-0.9542269196|H,3.2547437539,-1.334301489,-0.8762158265|H,1.3821 349572,-2.162855121,0.8141454122||Version=EM64W-G09RevD.01|State=1-A|H F=-575.5265349|RMSD=5.399e-009|RMSF=1.251e-005|Dipole=0.987252,0.01966 27,0.459761|Quadrupole=5.7473219,-10.4063013,4.6589793,0.0013749,-3.38 22859,0.4204356|PG=C01 [X(C11H10O2)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 24 minutes 47.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 13:12:06 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1840224654,-1.4734333311,-0.2075723904 C,0,-0.1013583502,-0.7325235708,-0.8977472733 C,0,-0.1102058703,0.6782229228,-0.9391114117 C,0,-1.2021313259,1.4447464731,-0.2930465469 C,0,-2.1934393908,0.673974767,0.5106953913 C,0,-2.185154147,-0.669308999,0.549970532 H,0,0.3664455258,-1.2966621316,-1.6962772392 H,0,0.3511704757,1.2004969949,-1.7692087635 H,0,-2.9373744914,1.2690779025,1.0345181593 H,0,-2.9218789704,-1.2419194398,1.1079418872 O,0,-1.3177583453,2.6611264946,-0.4145015587 O,0,-1.2844225856,-2.6961789927,-0.2575273478 C,0,1.1551733551,0.0484463328,1.385855673 C,0,1.5425174402,1.1796419188,0.4653721652 C,0,2.6106927385,0.707410257,-0.3174145876 C,0,2.6194870801,-0.6911708744,-0.2763024333 C,0,1.5570526645,-1.1299687919,0.5333319265 H,0,1.8225956434,0.0784412019,2.2629655621 H,0,0.1294476996,0.0528035807,1.7534453599 H,0,1.354186994,2.2249641302,0.6847332297 H,0,3.2380896143,1.3221537652,-0.9542269196 H,0,3.2547437539,-1.334301489,-0.8762158265 H,0,1.3821349572,-2.162855121,0.8141454122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4909 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2279 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4114 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4823 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0838 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.2261 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4909 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.2279 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3439 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.5089 calculate D2E/DX2 analytically ! ! R15 R(13,17) 1.509 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(13,19) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.406 calculate D2E/DX2 analytically ! ! R19 R(14,20) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3992 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.406 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(17,23) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.2212 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.5815 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.1901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5742 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.4595 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.0908 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5789 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.0951 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 101.654 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 113.466 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 98.9423 calculate D2E/DX2 analytically ! ! A12 A(8,3,14) 93.3611 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.2207 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 122.5831 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1889 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.8981 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 115.5779 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 122.4981 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.898 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 115.578 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 122.4984 calculate D2E/DX2 analytically ! ! A22 A(14,13,17) 99.9292 calculate D2E/DX2 analytically ! ! A23 A(14,13,18) 108.0287 calculate D2E/DX2 analytically ! ! A24 A(14,13,19) 116.3877 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 108.0273 calculate D2E/DX2 analytically ! ! A26 A(17,13,19) 116.3872 calculate D2E/DX2 analytically ! ! A27 A(18,13,19) 107.5392 calculate D2E/DX2 analytically ! ! A28 A(3,14,13) 91.4573 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 97.882 calculate D2E/DX2 analytically ! ! A30 A(3,14,20) 102.4615 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 106.4312 calculate D2E/DX2 analytically ! ! A32 A(13,14,20) 123.6816 calculate D2E/DX2 analytically ! ! A33 A(15,14,20) 124.6287 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.9135 calculate D2E/DX2 analytically ! ! A35 A(14,15,21) 125.1577 calculate D2E/DX2 analytically ! ! A36 A(16,15,21) 125.449 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.9123 calculate D2E/DX2 analytically ! ! A38 A(15,16,22) 125.4472 calculate D2E/DX2 analytically ! ! A39 A(17,16,22) 125.1603 calculate D2E/DX2 analytically ! ! A40 A(13,17,16) 106.4311 calculate D2E/DX2 analytically ! ! A41 A(13,17,23) 123.6757 calculate D2E/DX2 analytically ! ! A42 A(16,17,23) 124.6235 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -6.2225 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -159.2459 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 172.8017 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 19.7783 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 6.3021 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -175.4987 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -172.7467 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 5.4525 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0079 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -151.2819 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) 107.8397 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 151.2607 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.0292 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,14) -100.9076 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 6.2145 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -172.8041 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 159.2721 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) -19.7465 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) -103.0845 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,11) 77.8969 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,13) -38.075 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,15) 68.7337 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,20) -163.088 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,13) 85.8618 calculate D2E/DX2 analytically ! ! D25 D(4,3,14,15) -167.3296 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,20) -39.1513 calculate D2E/DX2 analytically ! ! D27 D(8,3,14,13) -159.7423 calculate D2E/DX2 analytically ! ! D28 D(8,3,14,15) -52.9337 calculate D2E/DX2 analytically ! ! D29 D(8,3,14,20) 75.2446 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -6.3108 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) 175.4985 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) 172.7325 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) -5.4582 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 0.0085 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) -178.0656 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,1) 178.0734 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,10) -0.0006 calculate D2E/DX2 analytically ! ! D38 D(17,13,14,3) 69.8623 calculate D2E/DX2 analytically ! ! D39 D(17,13,14,15) -28.7948 calculate D2E/DX2 analytically ! ! D40 D(17,13,14,20) 175.9049 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,3) -177.3466 calculate D2E/DX2 analytically ! ! D42 D(18,13,14,15) 83.9964 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,20) -71.3039 calculate D2E/DX2 analytically ! ! D44 D(19,13,14,3) -56.3318 calculate D2E/DX2 analytically ! ! D45 D(19,13,14,15) -154.9889 calculate D2E/DX2 analytically ! ! D46 D(19,13,14,20) 49.7108 calculate D2E/DX2 analytically ! ! D47 D(14,13,17,16) 28.7932 calculate D2E/DX2 analytically ! ! D48 D(14,13,17,23) -175.9324 calculate D2E/DX2 analytically ! ! D49 D(18,13,17,16) -83.999 calculate D2E/DX2 analytically ! ! D50 D(18,13,17,23) 71.2754 calculate D2E/DX2 analytically ! ! D51 D(19,13,17,16) 154.9877 calculate D2E/DX2 analytically ! ! D52 D(19,13,17,23) -49.7379 calculate D2E/DX2 analytically ! ! D53 D(3,14,15,16) -74.7556 calculate D2E/DX2 analytically ! ! D54 D(3,14,15,21) 97.6406 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,16) 19.1203 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,21) -168.4836 calculate D2E/DX2 analytically ! ! D57 D(20,14,15,16) 174.123 calculate D2E/DX2 analytically ! ! D58 D(20,14,15,21) -13.4808 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,17) -0.0026 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,22) 172.3628 calculate D2E/DX2 analytically ! ! D61 D(21,15,16,17) -172.3712 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,22) -0.0058 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,13) -19.1159 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,23) -174.0922 calculate D2E/DX2 analytically ! ! D65 D(22,16,17,13) 168.4915 calculate D2E/DX2 analytically ! ! D66 D(22,16,17,23) 13.5151 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184022 -1.473433 -0.207572 2 6 0 -0.101358 -0.732524 -0.897747 3 6 0 -0.110206 0.678223 -0.939111 4 6 0 -1.202131 1.444746 -0.293047 5 6 0 -2.193439 0.673975 0.510695 6 6 0 -2.185154 -0.669309 0.549971 7 1 0 0.366446 -1.296662 -1.696277 8 1 0 0.351170 1.200497 -1.769209 9 1 0 -2.937374 1.269078 1.034518 10 1 0 -2.921879 -1.241919 1.107942 11 8 0 -1.317758 2.661126 -0.414502 12 8 0 -1.284423 -2.696179 -0.257527 13 6 0 1.155173 0.048446 1.385856 14 6 0 1.542517 1.179642 0.465372 15 6 0 2.610693 0.707410 -0.317415 16 6 0 2.619487 -0.691171 -0.276302 17 6 0 1.557053 -1.129969 0.533332 18 1 0 1.822596 0.078441 2.262966 19 1 0 0.129448 0.052804 1.753445 20 1 0 1.354187 2.224964 0.684733 21 1 0 3.238090 1.322154 -0.954227 22 1 0 3.254744 -1.334301 -0.876216 23 1 0 1.382135 -2.162855 0.814145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482380 0.000000 3 C 2.513535 1.411381 0.000000 4 C 2.919487 2.513537 1.482316 0.000000 5 C 2.479152 2.887690 2.538074 1.490900 0.000000 6 C 1.490890 2.538127 2.887666 2.479162 1.343883 7 H 2.156720 1.083856 2.168102 3.456127 3.912435 8 H 3.456216 2.168132 1.083836 2.156724 3.456910 9 H 3.484021 3.972788 3.498172 2.191884 1.087188 10 H 2.191876 3.498230 3.972767 3.484031 2.134942 11 O 4.141894 3.637309 2.380190 1.227885 2.360419 12 O 1.227877 2.380224 3.637297 4.141895 3.574131 13 C 3.213560 2.720961 2.720896 3.213293 3.517158 14 C 3.863377 2.866496 2.226093 2.859821 3.770295 15 C 4.378128 3.124967 2.791173 3.883540 4.875097 16 C 3.883728 2.791219 3.125025 4.378035 5.064311 17 C 2.860140 2.226270 2.866600 3.863309 4.161840 18 H 4.189466 3.788056 3.787975 4.189148 4.421951 19 H 2.810728 2.774677 2.774607 2.810469 2.706674 20 H 4.573495 3.656445 2.678381 2.845972 3.875759 21 H 5.284683 3.921327 3.409686 4.490852 5.662830 22 H 4.491001 3.409695 3.921364 5.284594 5.969874 23 H 2.846818 2.679025 3.656872 4.573740 4.574322 6 7 8 9 10 6 C 0.000000 7 H 3.456857 0.000000 8 H 3.912507 2.498271 0.000000 9 H 2.134939 4.995547 4.322050 0.000000 10 H 1.087188 4.322004 4.995623 2.512118 0.000000 11 O 3.574127 4.488160 2.598845 2.580817 4.486068 12 O 2.360418 2.598849 4.488255 4.486078 2.580822 13 C 3.517338 3.454121 3.453704 4.285129 4.285398 14 C 4.161888 3.491125 2.532409 4.516786 5.119345 15 C 5.064372 3.309715 2.730619 5.737965 6.036628 16 C 4.875221 2.731143 3.309447 6.036517 5.738135 17 C 3.770490 2.533079 3.490976 5.119227 4.517028 18 H 4.422165 4.436991 4.436500 5.058064 5.058406 19 H 2.706876 3.711847 3.711530 3.376622 3.376918 20 H 4.574048 4.364252 2.842078 4.410620 5.521153 21 H 5.969934 3.956662 3.002215 6.488011 6.983711 22 H 5.662924 3.002696 3.956435 6.983611 6.488150 23 H 3.876341 2.843262 4.364487 5.521312 4.411233 11 12 13 14 15 11 O 0.000000 12 O 5.359708 0.000000 13 C 4.022782 4.023096 0.000000 14 C 3.339184 4.851408 1.508950 0.000000 15 C 4.388526 5.173000 2.335359 1.405972 0.000000 16 C 5.172900 4.388727 2.335384 2.282517 1.399213 17 C 4.851323 3.339529 1.508962 2.310656 2.282518 18 H 4.868359 4.868774 1.102576 2.126600 2.770390 19 H 3.687512 3.687810 1.089612 2.219384 3.297506 20 H 2.921959 5.662841 2.295301 1.084567 2.210447 21 H 4.779111 6.089787 3.381842 2.215973 1.084927 22 H 6.089696 4.779280 3.381886 3.324378 2.212611 23 H 5.663020 2.922917 2.295260 3.364469 3.320874 16 17 18 19 20 16 C 0.000000 17 C 1.405994 0.000000 18 H 2.770419 2.126594 0.000000 19 H 3.297525 2.219388 1.768338 0.000000 20 H 3.320906 3.364469 2.705140 2.713008 0.000000 21 H 2.212629 3.324398 3.728374 4.313513 2.655249 22 H 1.084926 2.216017 3.728451 4.313543 4.326321 23 H 2.210423 1.084577 2.704902 2.713052 4.389816 21 22 23 21 H 0.000000 22 H 2.657653 0.000000 23 H 4.326314 2.655275 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.196703 1.459675 -0.249321 2 6 0 0.110414 0.705739 -0.919399 3 6 0 0.110324 -0.705642 -0.919425 4 6 0 1.196325 -1.459812 -0.249285 5 6 0 2.191274 -0.672123 0.533277 6 6 0 2.191498 0.671761 0.533191 7 1 0 -0.352533 1.249198 -1.734921 8 1 0 -0.353077 -1.249073 -1.734681 9 1 0 2.930577 -1.256327 1.075600 10 1 0 2.930989 1.255792 1.075446 11 8 0 1.304379 -2.679936 -0.334872 12 8 0 1.304981 2.679773 -0.334879 13 6 0 -1.154643 -0.000039 1.383889 14 6 0 -1.547758 -1.155234 0.496244 15 6 0 -2.611674 -0.699378 -0.301900 16 6 0 -2.611608 0.699835 -0.301770 17 6 0 -1.547662 1.155422 0.496527 18 1 0 -1.823613 -0.000104 2.260332 19 1 0 -0.129542 -0.000122 1.753242 20 1 0 -1.366444 -2.194854 0.746446 21 1 0 -3.241984 -1.328525 -0.921537 22 1 0 -3.241810 1.329128 -0.921367 23 1 0 -1.366597 2.194962 0.747283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239489 0.8867222 0.5915138 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4942359456 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= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Third Year TS\Exercise 2\631G TS exo minimum take 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.526534870 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.36D-11 5.91D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-15 Solved reduced A of dimension 419 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13734 -19.13734 -10.27826 -10.27825 -10.22334 Alpha occ. eigenvalues -- -10.22332 -10.21700 -10.21619 -10.20898 -10.20799 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03314 Alpha occ. eigenvalues -- -0.88726 -0.83575 -0.76864 -0.72795 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53575 -0.49168 -0.48629 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40926 -0.40532 -0.39947 Alpha occ. eigenvalues -- -0.39484 -0.38957 -0.38867 -0.38104 -0.37271 Alpha occ. eigenvalues -- -0.33444 -0.28741 -0.25598 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24351 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03532 0.06750 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12824 0.13237 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15589 0.15962 0.17004 0.17079 Alpha virt. eigenvalues -- 0.18745 0.19216 0.21098 0.22011 0.25350 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29981 0.32263 0.34274 Alpha virt. eigenvalues -- 0.36389 0.39854 0.45833 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53640 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59286 Alpha virt. eigenvalues -- 0.61081 0.62469 0.63900 0.65215 0.65499 Alpha virt. eigenvalues -- 0.67640 0.67943 0.68509 0.72187 0.73957 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79701 0.80345 0.81979 Alpha virt. eigenvalues -- 0.82479 0.82489 0.82717 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89341 0.91001 Alpha virt. eigenvalues -- 0.91387 0.93183 0.94843 0.98569 1.01501 Alpha virt. eigenvalues -- 1.02555 1.03786 1.04649 1.05893 1.06133 Alpha virt. eigenvalues -- 1.09492 1.11592 1.14931 1.16925 1.20944 Alpha virt. eigenvalues -- 1.22202 1.22415 1.23076 1.27284 1.32111 Alpha virt. eigenvalues -- 1.32562 1.39184 1.40227 1.40935 1.43475 Alpha virt. eigenvalues -- 1.44657 1.46106 1.47068 1.51419 1.52257 Alpha virt. eigenvalues -- 1.58377 1.63782 1.64469 1.66251 1.70208 Alpha virt. eigenvalues -- 1.77006 1.77205 1.79798 1.82734 1.83858 Alpha virt. eigenvalues -- 1.84606 1.87610 1.89138 1.89568 1.89792 Alpha virt. eigenvalues -- 1.90942 1.93126 1.95697 1.98324 1.98964 Alpha virt. eigenvalues -- 2.03349 2.05073 2.06064 2.07008 2.07441 Alpha virt. eigenvalues -- 2.09049 2.11479 2.13014 2.17998 2.18848 Alpha virt. eigenvalues -- 2.22716 2.25613 2.25654 2.28320 2.30652 Alpha virt. eigenvalues -- 2.32432 2.37546 2.37588 2.40380 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52410 2.57313 2.58328 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62377 2.63839 2.66180 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71289 2.76347 2.84390 2.92097 Alpha virt. eigenvalues -- 2.95085 2.96445 2.97526 3.02390 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03093 4.03773 4.10314 4.16794 Alpha virt. eigenvalues -- 4.22066 4.31874 4.35930 4.36358 4.46112 Alpha virt. eigenvalues -- 4.52092 4.63745 4.64165 4.90998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.407492 0.350921 -0.006521 -0.018527 -0.015867 0.372379 2 C 0.350921 5.421705 0.303574 -0.006516 -0.001144 -0.109486 3 C -0.006521 0.303574 5.421751 0.350942 -0.109483 -0.001137 4 C -0.018527 -0.006516 0.350942 4.407462 0.372373 -0.015872 5 C -0.015867 -0.001144 -0.109483 0.372373 5.250468 0.415597 6 C 0.372379 -0.109486 -0.001137 -0.015872 0.415597 5.250435 7 H -0.031532 0.351081 -0.030754 0.002515 -0.000556 0.006352 8 H 0.002515 -0.030752 0.351075 -0.031536 0.006352 -0.000556 9 H 0.003337 -0.000713 0.006805 -0.031637 0.342215 -0.034470 10 H -0.031637 0.006804 -0.000713 0.003337 -0.034472 0.342215 11 O -0.000067 0.005180 -0.073560 0.509309 -0.066254 0.005981 12 O 0.509324 -0.073555 0.005179 -0.000067 0.005981 -0.066247 13 C -0.005190 -0.012465 -0.012469 -0.005191 -0.003430 -0.003429 14 C 0.000201 -0.031488 0.100187 -0.002307 -0.000193 -0.000596 15 C 0.000426 -0.024390 -0.007270 0.000364 0.000026 -0.000022 16 C 0.000364 -0.007261 -0.024389 0.000426 -0.000022 0.000027 17 C -0.002303 0.100199 -0.031477 0.000199 -0.000596 -0.000192 18 H 0.000066 0.003330 0.003332 0.000065 -0.000002 -0.000002 19 H -0.000044 -0.004800 -0.004805 -0.000042 0.008234 0.008233 20 H 0.000022 0.001406 -0.018334 0.000712 0.000270 -0.000072 21 H 0.000006 -0.000168 -0.000248 -0.000049 0.000002 0.000000 22 H -0.000049 -0.000248 -0.000167 0.000006 0.000000 0.000002 23 H 0.000711 -0.018301 0.001404 0.000022 -0.000072 0.000269 7 8 9 10 11 12 1 C -0.031532 0.002515 0.003337 -0.031637 -0.000067 0.509324 2 C 0.351081 -0.030752 -0.000713 0.006804 0.005180 -0.073555 3 C -0.030754 0.351075 0.006805 -0.000713 -0.073560 0.005179 4 C 0.002515 -0.031536 -0.031637 0.003337 0.509309 -0.000067 5 C -0.000556 0.006352 0.342215 -0.034472 -0.066254 0.005981 6 C 0.006352 -0.000556 -0.034470 0.342215 0.005981 -0.066247 7 H 0.553880 -0.006309 0.000016 -0.000153 -0.000054 0.001895 8 H -0.006309 0.553881 -0.000153 0.000016 0.001895 -0.000054 9 H 0.000016 -0.000153 0.557601 -0.006676 0.001936 -0.000069 10 H -0.000153 0.000016 -0.006676 0.557606 -0.000069 0.001936 11 O -0.000054 0.001895 0.001936 -0.000069 8.105505 0.000000 12 O 0.001895 -0.000054 -0.000069 0.001936 0.000000 8.105453 13 C 0.001301 0.001301 0.000007 0.000007 -0.000166 -0.000165 14 C 0.000950 -0.010135 -0.000003 0.000003 -0.004468 0.000015 15 C -0.000266 -0.003050 0.000000 0.000001 0.000081 -0.000001 16 C -0.003048 -0.000266 0.000001 0.000000 -0.000001 0.000081 17 C -0.010125 0.000950 0.000003 -0.000003 0.000015 -0.004458 18 H -0.000033 -0.000033 -0.000001 -0.000001 -0.000012 -0.000012 19 H 0.000173 0.000173 0.000023 0.000023 -0.000123 -0.000123 20 H -0.000059 0.000401 -0.000011 0.000001 0.005252 0.000000 21 H -0.000030 0.001007 0.000000 0.000000 0.000001 0.000000 22 H 0.001006 -0.000030 0.000000 0.000000 0.000000 0.000001 23 H 0.000399 -0.000059 0.000001 -0.000011 0.000000 0.005235 13 14 15 16 17 18 1 C -0.005190 0.000201 0.000426 0.000364 -0.002303 0.000066 2 C -0.012465 -0.031488 -0.024390 -0.007261 0.100199 0.003330 3 C -0.012469 0.100187 -0.007270 -0.024389 -0.031477 0.003332 4 C -0.005191 -0.002307 0.000364 0.000426 0.000199 0.000065 5 C -0.003430 -0.000193 0.000026 -0.000022 -0.000596 -0.000002 6 C -0.003429 -0.000596 -0.000022 0.000027 -0.000192 -0.000002 7 H 0.001301 0.000950 -0.000266 -0.003048 -0.010125 -0.000033 8 H 0.001301 -0.010135 -0.003050 -0.000266 0.000950 -0.000033 9 H 0.000007 -0.000003 0.000000 0.000001 0.000003 -0.000001 10 H 0.000007 0.000003 0.000001 0.000000 -0.000003 -0.000001 11 O -0.000166 -0.004468 0.000081 -0.000001 0.000015 -0.000012 12 O -0.000165 0.000015 -0.000001 0.000081 -0.004458 -0.000012 13 C 5.114928 0.366950 -0.070154 -0.070149 0.366939 0.350660 14 C 0.366950 5.067162 0.520120 -0.050007 -0.073440 -0.029559 15 C -0.070154 0.520120 4.897220 0.533663 -0.050010 -0.001910 16 C -0.070149 -0.050007 0.533663 4.897209 0.520102 -0.001912 17 C 0.366939 -0.073440 -0.050010 0.520102 5.067096 -0.029554 18 H 0.350660 -0.029559 -0.001910 -0.001912 -0.029554 0.552833 19 H 0.361445 -0.033224 0.005172 0.005172 -0.033223 -0.029100 20 H -0.040165 0.363838 -0.038370 0.006748 0.005233 -0.000433 21 H 0.006414 -0.049468 0.369829 -0.047484 0.006184 -0.000173 22 H 0.006413 0.006183 -0.047482 0.369832 -0.049466 -0.000173 23 H -0.040172 0.005233 0.006747 -0.038374 0.363854 -0.000432 19 20 21 22 23 1 C -0.000044 0.000022 0.000006 -0.000049 0.000711 2 C -0.004800 0.001406 -0.000168 -0.000248 -0.018301 3 C -0.004805 -0.018334 -0.000248 -0.000167 0.001404 4 C -0.000042 0.000712 -0.000049 0.000006 0.000022 5 C 0.008234 0.000270 0.000002 0.000000 -0.000072 6 C 0.008233 -0.000072 0.000000 0.000002 0.000269 7 H 0.000173 -0.000059 -0.000030 0.001006 0.000399 8 H 0.000173 0.000401 0.001007 -0.000030 -0.000059 9 H 0.000023 -0.000011 0.000000 0.000000 0.000001 10 H 0.000023 0.000001 0.000000 0.000000 -0.000011 11 O -0.000123 0.005252 0.000001 0.000000 0.000000 12 O -0.000123 0.000000 0.000000 0.000001 0.005235 13 C 0.361445 -0.040165 0.006414 0.006413 -0.040172 14 C -0.033224 0.363838 -0.049468 0.006183 0.005233 15 C 0.005172 -0.038370 0.369829 -0.047482 0.006747 16 C 0.005172 0.006748 -0.047484 0.369832 -0.038374 17 C -0.033223 0.005233 0.006184 -0.049466 0.363854 18 H -0.029100 -0.000433 -0.000173 -0.000173 -0.000432 19 H 0.554273 -0.001116 -0.000116 -0.000116 -0.001116 20 H -0.001116 0.550617 -0.003472 -0.000106 -0.000127 21 H -0.000116 -0.003472 0.576069 -0.003230 -0.000106 22 H -0.000116 -0.000106 -0.003230 0.576055 -0.003472 23 H -0.001116 -0.000127 -0.000106 -0.003472 0.550635 Mulliken charges: 1 1 C 0.463974 2 C -0.222914 3 C -0.222920 4 C 0.464010 5 C -0.169427 6 C -0.169407 7 H 0.163352 8 H 0.163365 9 H 0.161790 10 H 0.161788 11 O -0.490382 12 O -0.490349 13 C -0.313221 14 C -0.145953 15 C -0.090725 16 C -0.090711 17 C -0.145930 18 H 0.183059 19 H 0.165027 20 H 0.167765 21 H 0.145035 22 H 0.145042 23 H 0.167730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.463974 2 C -0.059562 3 C -0.059555 4 C 0.464010 5 C -0.007637 6 C -0.007619 11 O -0.490382 12 O -0.490349 13 C 0.034865 14 C 0.021812 15 C 0.054310 16 C 0.054331 17 C 0.021801 APT charges: 1 1 C 0.846223 2 C -0.185361 3 C -0.185579 4 C 0.846259 5 C -0.085530 6 C -0.085542 7 H 0.004355 8 H 0.004402 9 H 0.029586 10 H 0.029585 11 O -0.694020 12 O -0.694011 13 C -0.040747 14 C 0.070448 15 C -0.063406 16 C -0.063387 17 C 0.070482 18 H 0.010307 19 H 0.030723 20 H 0.026090 21 H 0.051538 22 H 0.051541 23 H 0.026045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.846223 2 C -0.181005 3 C -0.181176 4 C 0.846259 5 C -0.055944 6 C -0.055957 11 O -0.694020 12 O -0.694011 13 C 0.000283 14 C 0.096538 15 C -0.011868 16 C -0.011847 17 C 0.096527 Electronic spatial extent (au): = 1993.9358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5114 Y= 0.0002 Z= 1.1652 Tot= 2.7686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9517 YY= -90.6804 ZZ= -70.3689 XY= -0.0026 XZ= 4.5499 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7153 YY= -14.0134 ZZ= 6.2981 XY= -0.0026 XZ= 4.5499 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2819 YYY= 0.0063 ZZZ= -1.8573 XYY= -30.8329 XXY= -0.0043 XXZ= 0.1922 XZZ= 0.3423 YZZ= 0.0020 YYZ= 8.5121 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3786 YYYY= -1092.3275 ZZZZ= -303.9784 XXXY= -0.0108 XXXZ= 54.6609 YYYX= -0.0160 YYYZ= 0.0017 ZZZX= -2.3982 ZZZY= -0.0027 XXYY= -393.5562 XXZZ= -261.9413 YYZZ= -198.7488 XXYZ= 0.0009 YYXZ= 16.8259 ZZXY= -0.0001 N-N= 7.674942359456D+02 E-N=-2.873705215487D+03 KE= 5.702132800570D+02 Exact polarizability: 142.218 0.001 138.835 6.836 0.000 82.111 Approx polarizability: 235.937 0.007 305.307 1.196 0.001 133.740 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 --- -440.8980 -5.6407 -4.0072 -0.0005 -0.0002 0.0003 Low frequencies --- 6.1766 79.4182 97.8584 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7902451 12.9968500 25.9590396 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 -- -440.8979 79.4150 97.8581 Red. masses -- 9.8010 4.0491 8.1705 Frc consts -- 1.1225 0.0150 0.0461 IR Inten -- 0.4897 0.2832 12.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 0.01 0.03 -0.06 0.01 -0.02 -0.03 2 6 0.32 -0.10 -0.31 -0.01 0.00 0.00 -0.03 0.00 0.03 3 6 0.32 0.10 -0.31 0.01 0.00 0.00 -0.04 0.00 0.03 4 6 0.05 0.02 -0.03 -0.01 0.03 0.06 0.01 0.02 -0.03 5 6 0.02 0.00 0.02 0.00 0.06 0.03 -0.19 0.00 0.25 6 6 0.02 0.00 0.02 0.00 0.06 -0.03 -0.19 0.00 0.25 7 1 -0.08 0.04 0.02 -0.08 0.00 0.04 -0.03 -0.01 0.02 8 1 -0.08 -0.04 0.02 0.08 0.00 -0.04 -0.03 0.01 0.02 9 1 -0.02 0.00 0.06 -0.01 0.08 0.05 -0.28 0.00 0.37 10 1 -0.02 0.00 0.06 0.01 0.08 -0.05 -0.28 0.00 0.37 11 8 -0.02 0.00 0.02 -0.03 0.02 0.16 0.23 0.06 -0.32 12 8 -0.02 0.00 0.02 0.03 0.02 -0.16 0.23 -0.06 -0.32 13 6 -0.03 0.00 0.00 0.00 -0.23 0.00 -0.03 0.00 0.06 14 6 -0.35 -0.05 0.25 -0.04 -0.08 -0.19 -0.02 0.00 0.06 15 6 0.01 -0.06 0.04 -0.03 0.09 -0.11 -0.02 0.00 0.05 16 6 0.01 0.06 0.04 0.03 0.09 0.11 -0.02 0.00 0.05 17 6 -0.35 0.05 0.25 0.04 -0.08 0.19 -0.02 0.00 0.06 18 1 0.18 0.00 0.17 0.00 -0.35 0.00 -0.04 0.00 0.05 19 1 0.03 0.00 -0.18 0.00 -0.32 0.00 -0.04 0.00 0.07 20 1 -0.13 -0.04 0.11 -0.09 -0.12 -0.34 -0.05 0.00 0.07 21 1 0.08 -0.02 -0.07 -0.05 0.22 -0.22 -0.02 0.00 0.05 22 1 0.08 0.02 -0.07 0.05 0.22 0.22 -0.02 0.00 0.05 23 1 -0.13 0.04 0.11 0.09 -0.12 0.34 -0.05 0.00 0.07 4 5 6 A A A Frequencies -- 121.2804 157.2892 179.1392 Red. masses -- 5.3198 5.1013 6.4788 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6796 0.2295 3.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.01 0.08 -0.01 0.03 0.06 0.09 0.05 2 6 0.03 0.12 0.00 -0.03 0.00 0.17 -0.08 0.13 0.12 3 6 -0.03 0.12 0.00 -0.03 0.00 0.17 0.08 0.13 -0.12 4 6 -0.08 0.04 0.01 0.08 0.01 0.03 -0.06 0.09 -0.05 5 6 -0.03 -0.03 -0.01 0.19 0.00 -0.11 -0.03 0.05 -0.03 6 6 0.03 -0.03 0.01 0.19 0.00 -0.11 0.03 0.05 0.03 7 1 0.01 0.16 0.04 -0.03 -0.01 0.17 0.04 0.17 0.08 8 1 -0.01 0.16 -0.04 -0.03 0.01 0.17 -0.04 0.17 -0.08 9 1 -0.06 -0.07 -0.01 0.29 0.00 -0.24 -0.06 0.00 -0.04 10 1 0.06 -0.07 0.01 0.29 0.00 -0.24 0.06 0.00 0.04 11 8 -0.23 0.03 0.06 0.12 0.02 -0.05 -0.15 0.07 0.05 12 8 0.23 0.03 -0.06 0.12 -0.02 -0.05 0.15 0.07 -0.05 13 6 0.00 0.03 0.00 -0.24 0.00 0.06 0.00 -0.12 0.00 14 6 0.22 -0.01 -0.06 -0.17 0.00 0.03 -0.23 -0.16 0.19 15 6 0.12 -0.16 -0.02 -0.10 0.00 -0.07 -0.10 -0.12 0.08 16 6 -0.12 -0.16 0.02 -0.09 0.00 -0.07 0.10 -0.12 -0.08 17 6 -0.22 -0.01 0.06 -0.17 0.00 0.03 0.23 -0.16 -0.19 18 1 0.00 -0.17 0.00 -0.30 0.00 0.01 0.00 0.19 0.00 19 1 0.00 0.21 0.00 -0.26 0.00 0.12 0.00 -0.29 0.00 20 1 0.36 0.01 -0.07 -0.20 0.00 0.05 -0.19 -0.16 0.16 21 1 0.23 -0.25 -0.04 -0.04 0.00 -0.13 -0.20 -0.10 0.16 22 1 -0.23 -0.25 0.04 -0.04 0.00 -0.13 0.20 -0.10 -0.16 23 1 -0.36 0.01 0.07 -0.20 0.00 0.05 0.19 -0.16 -0.16 7 8 9 A A A Frequencies -- 255.6785 278.1164 416.6879 Red. masses -- 3.6632 4.3665 8.9525 Frc consts -- 0.1411 0.1990 0.9158 IR Inten -- 1.5035 0.1550 27.2517 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.02 0.11 0.01 -0.11 0.04 -0.06 0.12 2 6 0.04 0.01 -0.03 0.03 0.01 -0.01 0.12 -0.05 0.13 3 6 0.04 -0.01 -0.03 -0.03 0.01 0.01 0.12 0.05 0.13 4 6 0.05 0.01 0.02 -0.11 0.01 0.11 0.04 0.06 0.12 5 6 0.03 0.00 0.03 -0.20 -0.01 0.26 0.20 -0.02 0.16 6 6 0.03 0.00 0.03 0.20 -0.01 -0.26 0.20 0.02 0.16 7 1 0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 0.01 0.14 8 1 0.09 0.00 -0.07 0.00 0.00 0.01 0.20 -0.01 0.13 9 1 0.02 -0.01 0.04 -0.37 -0.02 0.46 0.24 -0.04 0.09 10 1 0.02 0.01 0.04 0.37 -0.02 -0.46 0.24 0.04 0.09 11 8 0.08 0.01 0.05 0.04 0.04 -0.09 -0.32 0.06 -0.24 12 8 0.08 -0.01 0.05 -0.04 0.04 0.09 -0.32 -0.06 -0.24 13 6 0.09 0.00 -0.17 0.00 -0.03 0.00 0.09 0.00 -0.10 14 6 -0.03 0.00 -0.12 -0.01 -0.03 0.00 0.00 0.00 -0.05 15 6 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.02 -0.01 0.00 16 6 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.02 0.01 0.00 17 6 -0.03 0.00 -0.12 0.01 -0.03 0.00 0.00 0.00 -0.05 18 1 0.19 0.00 -0.09 0.00 -0.02 0.00 0.22 0.00 0.00 19 1 0.13 0.00 -0.29 0.00 -0.03 0.00 0.14 0.00 -0.23 20 1 -0.01 0.00 -0.14 -0.02 -0.03 0.00 0.03 0.00 -0.08 21 1 -0.42 0.00 0.32 -0.01 -0.03 0.00 -0.07 -0.01 0.05 22 1 -0.42 0.00 0.32 0.01 -0.03 0.00 -0.07 0.00 0.05 23 1 -0.01 0.00 -0.14 0.02 -0.03 0.00 0.03 0.00 -0.08 10 11 12 A A A Frequencies -- 445.7179 448.2317 475.0664 Red. masses -- 5.4055 7.7205 2.2867 Frc consts -- 0.6327 0.9139 0.3041 IR Inten -- 1.5129 1.1756 0.1367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.08 -0.07 -0.30 0.03 0.05 -0.06 -0.05 2 6 -0.23 0.07 0.27 -0.17 -0.03 -0.08 0.04 -0.01 -0.08 3 6 0.22 0.07 -0.27 -0.17 0.03 -0.08 0.04 0.00 -0.09 4 6 0.06 -0.05 -0.08 -0.07 0.30 0.03 0.05 0.06 -0.05 5 6 -0.05 -0.07 0.07 0.07 0.03 0.03 0.03 0.00 0.02 6 6 0.06 -0.08 -0.07 0.07 -0.03 0.03 0.04 0.00 0.02 7 1 -0.20 0.18 0.33 -0.09 0.15 0.00 0.06 0.04 -0.07 8 1 0.19 0.18 -0.33 -0.09 -0.15 0.00 0.06 -0.04 -0.07 9 1 -0.12 -0.09 0.15 0.07 -0.17 -0.20 -0.05 -0.04 0.09 10 1 0.12 -0.09 -0.15 0.07 0.17 -0.20 -0.05 0.03 0.09 11 8 0.07 -0.07 0.09 0.05 0.33 0.07 -0.04 0.06 0.01 12 8 -0.07 -0.07 -0.09 0.05 -0.33 0.07 -0.04 -0.06 0.01 13 6 0.00 0.08 0.00 0.11 0.00 -0.05 -0.18 0.00 0.10 14 6 0.01 0.06 0.02 -0.03 0.00 0.03 0.08 0.00 -0.04 15 6 0.10 0.03 -0.08 0.05 0.00 -0.04 -0.02 0.00 0.07 16 6 -0.10 0.03 0.08 0.05 0.00 -0.04 -0.02 0.00 0.07 17 6 -0.01 0.06 -0.02 -0.03 0.00 0.03 0.08 0.00 -0.04 18 1 0.00 0.07 0.00 0.31 0.00 0.11 -0.59 0.00 -0.21 19 1 0.00 0.08 0.00 0.18 0.00 -0.25 -0.33 0.00 0.53 20 1 0.09 0.07 -0.03 0.00 0.00 0.01 0.10 0.00 -0.05 21 1 0.20 0.01 -0.16 0.13 0.00 -0.13 -0.08 0.01 0.13 22 1 -0.20 0.01 0.16 0.13 0.00 -0.13 -0.08 -0.01 0.13 23 1 -0.09 0.07 0.03 0.00 0.00 0.01 0.10 0.00 -0.05 13 14 15 A A A Frequencies -- 475.7681 563.1348 589.4518 Red. masses -- 5.0339 2.9119 2.2060 Frc consts -- 0.6713 0.5441 0.4516 IR Inten -- 0.7314 0.3047 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.15 0.05 0.01 -0.01 -0.13 0.03 0.16 2 6 0.19 -0.05 0.09 0.04 -0.04 -0.04 0.05 -0.01 -0.06 3 6 -0.19 -0.05 -0.09 -0.04 -0.04 0.04 0.05 0.01 -0.06 4 6 -0.17 0.01 -0.14 -0.05 0.01 0.01 -0.13 -0.02 0.16 5 6 -0.17 0.03 -0.13 -0.01 0.04 -0.04 -0.04 0.00 -0.01 6 6 0.16 0.03 0.13 0.01 0.04 0.04 -0.04 0.00 -0.01 7 1 0.29 0.15 0.17 0.09 -0.08 -0.09 0.15 -0.01 -0.12 8 1 -0.30 0.15 -0.17 -0.09 -0.08 0.09 0.15 0.01 -0.12 9 1 -0.29 -0.22 -0.23 0.00 0.02 -0.06 0.34 0.02 -0.50 10 1 0.29 -0.22 0.23 0.00 0.02 0.06 0.34 -0.02 -0.50 11 8 0.13 0.01 0.11 -0.01 0.01 -0.02 0.04 0.00 -0.04 12 8 -0.13 0.02 -0.11 0.01 0.01 0.02 0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 14 6 0.03 0.01 -0.02 -0.09 -0.02 0.10 0.03 -0.01 -0.01 15 6 -0.02 -0.01 0.02 0.15 -0.01 -0.18 0.02 0.00 0.02 16 6 0.02 -0.01 -0.03 -0.15 -0.01 0.18 0.01 0.00 0.02 17 6 -0.03 0.01 0.02 0.09 -0.02 -0.10 0.03 0.01 -0.01 18 1 0.00 -0.06 0.00 0.00 0.28 0.00 -0.15 0.00 -0.10 19 1 0.00 0.03 0.00 0.00 -0.11 0.00 -0.08 0.00 0.15 20 1 0.02 0.01 0.00 -0.08 -0.02 0.07 0.04 -0.01 -0.02 21 1 -0.03 -0.02 0.05 0.38 0.01 -0.43 -0.02 0.00 0.06 22 1 0.03 -0.02 -0.05 -0.38 0.01 0.43 -0.02 0.00 0.06 23 1 -0.02 0.01 0.00 0.08 -0.02 -0.07 0.04 0.01 -0.02 16 17 18 A A A Frequencies -- 627.5830 761.1117 772.5346 Red. masses -- 6.0768 3.5181 3.6220 Frc consts -- 1.4101 1.2007 1.2736 IR Inten -- 0.2799 19.4644 0.7879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 0.00 0.06 0.00 -0.03 -0.12 0.07 2 6 -0.03 -0.25 0.14 -0.11 0.05 -0.14 0.07 0.18 -0.07 3 6 0.03 -0.25 -0.14 -0.11 -0.05 -0.14 -0.07 0.18 0.07 4 6 0.01 -0.04 -0.08 0.00 -0.06 0.00 0.03 -0.12 -0.07 5 6 -0.06 0.30 0.01 0.12 -0.02 0.12 0.00 0.13 0.05 6 6 0.06 0.30 -0.01 0.12 0.02 0.12 0.00 0.13 -0.05 7 1 -0.07 -0.22 0.19 0.02 0.09 -0.20 0.30 0.34 -0.09 8 1 0.07 -0.22 -0.19 0.02 -0.09 -0.20 -0.30 0.34 0.09 9 1 -0.05 0.39 0.11 0.23 -0.07 -0.06 0.05 0.31 0.16 10 1 0.05 0.39 -0.11 0.23 0.07 -0.06 -0.05 0.31 -0.16 11 8 -0.15 -0.06 -0.08 0.00 -0.07 -0.01 0.02 -0.16 0.01 12 8 0.15 -0.06 0.08 0.00 0.07 -0.01 -0.02 -0.16 -0.01 13 6 0.00 0.03 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 14 6 0.04 0.02 -0.03 0.00 0.10 -0.01 -0.03 0.01 0.01 15 6 -0.01 0.02 0.03 -0.09 0.02 -0.02 -0.03 -0.03 -0.01 16 6 0.01 0.02 -0.03 -0.09 -0.02 -0.02 0.03 -0.03 0.01 17 6 -0.04 0.02 0.03 0.00 -0.10 -0.01 0.03 0.01 -0.01 18 1 0.00 -0.11 0.00 0.24 0.00 0.36 0.00 0.13 0.00 19 1 0.00 0.09 0.00 0.13 0.00 -0.09 0.00 -0.10 0.00 20 1 0.00 0.03 0.03 0.04 0.07 -0.16 0.15 0.01 -0.12 21 1 -0.03 0.01 0.07 0.23 -0.04 -0.28 0.01 -0.01 -0.07 22 1 0.03 0.01 -0.07 0.23 0.04 -0.28 -0.01 -0.01 0.07 23 1 0.00 0.03 -0.03 0.04 -0.07 -0.16 -0.15 0.01 0.12 19 20 21 A A A Frequencies -- 780.4957 795.3881 805.6130 Red. masses -- 2.3158 6.7753 2.3085 Frc consts -- 0.8312 2.5255 0.8827 IR Inten -- 11.5944 0.0386 1.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.27 0.10 0.31 -0.03 -0.01 0.04 2 6 0.11 -0.03 0.07 0.08 -0.09 -0.12 0.03 0.03 -0.02 3 6 0.11 0.03 0.07 -0.08 -0.09 0.12 -0.03 0.03 0.01 4 6 0.00 0.04 0.01 0.27 0.10 -0.31 0.03 -0.01 -0.04 5 6 -0.09 0.01 -0.08 -0.07 -0.09 0.14 0.00 0.01 0.02 6 6 -0.09 -0.01 -0.08 0.07 -0.09 -0.14 0.00 0.01 -0.02 7 1 0.14 -0.07 0.02 0.13 -0.11 -0.16 0.00 0.09 0.04 8 1 0.14 0.07 0.02 -0.13 -0.11 0.16 0.00 0.09 -0.04 9 1 -0.11 0.06 -0.02 -0.21 -0.15 0.26 0.00 0.03 0.05 10 1 -0.11 -0.06 -0.02 0.21 -0.15 -0.26 0.00 0.03 -0.05 11 8 0.00 0.05 0.00 -0.07 0.07 0.07 0.00 -0.01 0.01 12 8 0.00 -0.05 0.00 0.07 0.07 -0.07 0.00 -0.01 -0.01 13 6 0.01 0.00 0.15 0.00 0.01 0.00 0.00 -0.09 0.00 14 6 0.00 0.07 -0.04 -0.03 0.01 0.01 0.08 -0.09 0.05 15 6 -0.08 0.00 0.01 -0.03 -0.02 -0.03 0.13 0.11 0.05 16 6 -0.08 0.00 0.01 0.03 -0.02 0.03 -0.13 0.11 -0.05 17 6 0.00 -0.07 -0.04 0.03 0.01 -0.01 -0.08 -0.08 -0.05 18 1 0.19 0.00 0.28 0.00 0.15 0.00 0.00 -0.18 0.00 19 1 0.09 0.00 -0.08 0.00 -0.11 0.00 0.00 0.14 0.00 20 1 0.26 0.04 -0.36 0.11 0.03 -0.05 -0.49 -0.13 0.30 21 1 0.23 -0.02 -0.28 0.03 0.02 -0.14 0.05 0.03 0.22 22 1 0.23 0.02 -0.28 -0.03 0.02 0.14 -0.05 0.03 -0.23 23 1 0.26 -0.04 -0.37 -0.11 0.03 0.05 0.49 -0.13 -0.30 22 23 24 A A A Frequencies -- 809.9106 845.5680 853.5669 Red. masses -- 1.7054 1.7289 1.4635 Frc consts -- 0.6591 0.7283 0.6282 IR Inten -- 39.6301 4.8414 4.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.05 0.01 0.08 2 6 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 -0.02 0.01 -0.02 3 6 -0.03 0.01 0.00 0.03 -0.02 0.01 -0.02 -0.01 -0.02 4 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.05 -0.01 0.08 5 6 0.02 0.00 0.02 -0.02 0.00 -0.01 0.06 0.00 -0.07 6 6 0.02 0.00 0.02 0.02 0.00 0.01 0.06 0.00 -0.07 7 1 -0.18 0.02 0.11 0.10 -0.09 -0.13 0.34 -0.06 -0.28 8 1 -0.18 -0.02 0.11 -0.10 -0.09 0.13 0.34 0.06 -0.28 9 1 0.04 -0.01 -0.01 -0.03 -0.03 -0.03 -0.29 0.00 0.41 10 1 0.04 0.01 -0.01 0.03 -0.03 0.03 -0.29 0.00 0.41 11 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.06 0.00 -0.12 0.00 -0.10 0.00 -0.02 0.00 0.00 14 6 -0.01 -0.10 -0.01 0.01 -0.02 0.08 0.00 -0.03 0.01 15 6 0.01 -0.02 0.10 0.04 0.08 0.10 0.00 0.00 0.03 16 6 0.01 0.02 0.10 -0.04 0.08 -0.10 0.00 0.00 0.03 17 6 -0.01 0.10 -0.01 -0.01 -0.02 -0.08 0.00 0.03 0.01 18 1 -0.06 0.00 -0.12 0.00 0.13 0.00 0.02 0.00 0.02 19 1 -0.07 0.00 -0.08 0.00 -0.07 0.00 0.00 0.00 -0.03 20 1 0.32 -0.09 -0.20 0.41 -0.07 -0.45 -0.07 -0.03 0.08 21 1 0.30 0.14 -0.38 0.21 0.02 -0.01 0.08 0.05 -0.10 22 1 0.30 -0.14 -0.38 -0.21 0.02 0.01 0.08 -0.05 -0.10 23 1 0.32 0.09 -0.20 -0.41 -0.07 0.45 -0.07 0.03 0.08 25 26 27 A A A Frequencies -- 898.2507 917.0350 932.2884 Red. masses -- 1.3999 1.7263 2.5642 Frc consts -- 0.6655 0.8554 1.3131 IR Inten -- 37.3874 4.5003 19.4962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.00 -0.02 -0.03 0.01 0.00 0.00 0.16 -0.04 0.10 3 6 0.00 0.02 -0.03 0.01 0.00 0.00 -0.16 -0.04 -0.10 4 6 -0.06 -0.02 0.07 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.05 0.00 -0.03 0.00 0.00 -0.01 0.14 -0.04 0.09 6 6 0.05 0.00 -0.03 0.00 0.00 -0.01 -0.14 -0.04 -0.09 7 1 -0.37 0.11 0.28 -0.06 0.03 0.06 -0.08 0.23 0.42 8 1 -0.37 -0.11 0.28 -0.06 -0.03 0.06 0.08 0.23 -0.42 9 1 -0.16 -0.02 0.24 -0.02 0.01 0.03 0.23 0.14 0.16 10 1 -0.16 0.02 0.24 -0.02 -0.01 0.03 -0.23 0.14 -0.16 11 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 12 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 13 6 0.03 0.00 0.02 0.09 0.00 -0.12 0.00 0.00 0.00 14 6 -0.01 0.05 -0.01 0.01 0.13 0.03 -0.01 -0.02 0.03 15 6 0.02 -0.01 -0.03 -0.07 0.00 0.02 -0.02 0.01 0.04 16 6 0.02 0.01 -0.03 -0.07 0.00 0.02 0.02 0.01 -0.04 17 6 -0.01 -0.05 -0.01 0.01 -0.13 0.03 0.01 -0.02 -0.03 18 1 -0.08 0.00 -0.06 -0.28 0.00 -0.39 0.00 0.15 0.00 19 1 0.00 0.00 0.12 -0.06 0.00 0.29 0.00 -0.02 0.00 20 1 0.20 0.03 -0.25 -0.09 0.18 0.31 0.10 -0.02 -0.08 21 1 -0.10 -0.10 0.18 0.31 -0.12 -0.24 0.17 0.02 -0.18 22 1 -0.10 0.10 0.18 0.31 0.12 -0.24 -0.17 0.02 0.18 23 1 0.20 -0.03 -0.25 -0.09 -0.18 0.31 -0.10 -0.02 0.08 28 29 30 A A A Frequencies -- 968.0277 983.8032 984.0542 Red. masses -- 1.3908 1.7124 1.8462 Frc consts -- 0.7679 0.9765 1.0534 IR Inten -- 12.2366 1.5660 1.3462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.03 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 5 6 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 0.02 0.02 0.01 0.01 0.00 0.00 0.00 7 1 -0.05 -0.01 -0.02 -0.09 0.01 0.04 -0.02 -0.03 0.01 8 1 0.05 -0.01 0.02 0.09 0.01 -0.04 -0.02 0.03 0.01 9 1 -0.05 -0.03 -0.03 -0.04 -0.02 -0.01 0.01 0.00 -0.01 10 1 0.05 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 -0.01 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.14 0.00 0.21 0.00 0.09 14 6 0.03 -0.02 -0.02 0.02 -0.14 -0.02 -0.04 -0.09 -0.03 15 6 -0.08 0.00 0.09 -0.02 0.02 -0.02 -0.02 0.02 -0.01 16 6 0.08 0.00 -0.09 0.02 0.02 0.02 -0.02 -0.02 -0.01 17 6 -0.03 -0.02 0.02 -0.01 -0.14 0.02 -0.05 0.09 -0.03 18 1 0.00 -0.06 0.00 0.00 0.48 0.00 -0.23 0.01 -0.23 19 1 0.00 0.08 0.00 0.00 0.62 -0.01 0.03 0.01 0.59 20 1 -0.17 -0.01 0.17 0.04 -0.18 -0.19 -0.32 -0.20 -0.25 21 1 0.40 0.09 -0.49 -0.18 0.20 -0.05 0.01 0.11 -0.14 22 1 -0.40 0.09 0.49 0.18 0.21 0.05 0.02 -0.11 -0.13 23 1 0.17 -0.01 -0.17 -0.03 -0.19 0.20 -0.32 0.20 -0.24 31 32 33 A A A Frequencies -- 1001.6084 1025.2611 1029.7965 Red. masses -- 1.3742 1.2704 1.2827 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6628 0.3547 0.1162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.01 0.00 -0.01 0.02 0.01 0.00 2 6 -0.04 -0.02 0.03 0.01 0.00 -0.03 -0.02 -0.01 0.06 3 6 -0.04 0.02 0.03 -0.01 0.00 0.03 0.02 -0.01 -0.06 4 6 -0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.01 -0.01 0.02 0.04 0.01 -0.09 0.07 -0.02 -0.01 6 6 0.01 0.01 0.02 -0.04 0.01 0.09 -0.07 -0.02 0.01 7 1 0.23 -0.24 -0.27 -0.24 0.04 0.14 0.51 -0.10 -0.31 8 1 0.23 0.24 -0.27 0.24 0.04 -0.14 -0.51 -0.10 0.31 9 1 0.02 -0.06 -0.04 -0.42 -0.03 0.48 -0.09 0.05 0.29 10 1 0.02 0.06 -0.04 0.42 -0.03 -0.48 0.09 0.05 -0.29 11 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 12 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 6 0.05 0.00 -0.05 0.00 -0.01 0.00 0.00 0.02 0.00 14 6 -0.05 0.02 0.06 -0.01 0.01 0.01 0.01 -0.01 -0.02 15 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.05 -0.02 0.06 0.01 0.01 -0.01 -0.01 -0.01 0.02 18 1 -0.16 0.00 -0.19 0.00 0.03 0.00 0.00 -0.08 0.00 19 1 -0.03 0.00 0.18 0.00 -0.08 0.00 0.00 0.16 0.00 20 1 0.39 0.04 -0.22 0.03 0.01 -0.02 -0.06 -0.02 0.03 21 1 -0.04 -0.15 0.15 0.01 -0.03 0.03 -0.01 0.04 -0.04 22 1 -0.04 0.15 0.15 -0.01 -0.03 -0.03 0.01 0.04 0.04 23 1 0.39 -0.04 -0.22 -0.03 0.01 0.02 0.06 -0.02 -0.03 34 35 36 A A A Frequencies -- 1077.9060 1098.5125 1104.6347 Red. masses -- 1.5493 1.1951 1.2635 Frc consts -- 1.0606 0.8497 0.9084 IR Inten -- 46.3885 0.0686 19.5212 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 2 6 -0.04 0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 3 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 4 6 0.08 0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 5 6 -0.05 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 -0.05 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.21 0.44 0.07 -0.02 0.00 0.01 0.06 0.06 -0.02 8 1 0.21 -0.44 0.07 0.02 0.00 -0.01 0.06 -0.06 -0.02 9 1 0.13 0.36 0.08 0.00 0.00 0.00 0.07 0.16 0.03 10 1 0.13 -0.36 0.08 0.00 0.00 0.00 0.07 -0.16 0.03 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 14 6 -0.01 -0.02 0.04 0.03 -0.03 0.06 -0.03 0.02 -0.04 15 6 -0.02 -0.01 -0.03 -0.02 0.03 -0.03 0.05 -0.03 0.05 16 6 -0.02 0.01 -0.03 0.02 0.03 0.03 0.05 0.03 0.05 17 6 -0.01 0.02 0.04 -0.03 -0.03 -0.06 -0.03 -0.02 -0.04 18 1 -0.04 0.00 -0.05 0.00 -0.40 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.09 0.00 -0.01 0.00 -0.02 0.00 -0.08 20 1 0.24 0.01 0.00 0.39 0.09 0.32 -0.29 -0.07 -0.24 21 1 -0.10 0.05 -0.01 -0.20 0.30 -0.13 0.30 -0.41 0.20 22 1 -0.10 -0.05 -0.01 0.20 0.30 0.13 0.30 0.41 0.20 23 1 0.24 -0.01 0.00 -0.39 0.09 -0.32 -0.29 0.07 -0.24 37 38 39 A A A Frequencies -- 1129.0214 1137.0065 1164.7238 Red. masses -- 2.2766 1.1631 1.1331 Frc consts -- 1.7098 0.8859 0.9057 IR Inten -- 0.4797 4.8097 17.1313 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 2 6 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 3 6 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.05 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 0.05 0.00 -0.04 0.05 -0.02 -0.03 -0.21 -0.36 -0.10 8 1 0.05 0.00 -0.04 -0.05 -0.02 0.03 -0.21 0.36 -0.10 9 1 0.05 0.10 0.03 -0.01 -0.01 -0.01 0.22 0.47 0.17 10 1 0.05 -0.10 0.03 0.01 -0.01 0.01 0.22 -0.47 0.17 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 -0.02 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 0.02 14 6 -0.06 0.13 0.00 0.07 0.00 -0.03 0.01 -0.01 -0.01 15 6 0.10 0.14 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 0.10 -0.14 0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 17 6 -0.06 -0.13 0.00 -0.07 0.00 0.03 0.01 0.01 -0.01 18 1 -0.06 0.00 -0.09 0.00 0.78 0.00 0.02 0.00 0.03 19 1 -0.02 0.00 -0.08 0.00 -0.48 0.00 0.01 0.00 0.01 20 1 -0.13 0.06 -0.31 0.03 0.05 0.22 0.02 0.02 0.09 21 1 -0.14 0.53 -0.04 -0.10 0.12 -0.02 -0.04 0.04 -0.03 22 1 -0.14 -0.53 -0.04 0.10 0.12 0.02 -0.04 -0.04 -0.03 23 1 -0.13 -0.06 -0.31 -0.03 0.05 -0.22 0.02 -0.02 0.09 40 41 42 A A A Frequencies -- 1239.3790 1303.5318 1317.9943 Red. masses -- 2.1095 1.6767 2.7527 Frc consts -- 1.9092 1.6786 2.8173 IR Inten -- 0.7531 1.3470 211.5099 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 0.16 2 6 -0.04 0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 -0.05 3 6 0.04 0.02 0.04 0.00 0.00 0.00 -0.07 0.02 -0.05 4 6 -0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 0.16 5 6 0.04 -0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 6 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 7 1 -0.34 -0.34 -0.11 0.02 0.00 -0.01 -0.24 -0.34 -0.16 8 1 0.34 -0.34 0.11 -0.02 0.00 0.01 -0.25 0.34 -0.16 9 1 0.23 0.35 0.17 -0.01 -0.01 0.00 -0.24 -0.36 -0.18 10 1 -0.23 0.35 -0.17 0.01 -0.01 0.00 -0.24 0.36 -0.18 11 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 12 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 13 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 -0.06 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.05 -0.01 0.04 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 -0.06 0.01 -0.01 0.00 -0.01 18 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.02 0.00 0.02 19 1 0.00 -0.04 0.00 0.00 -0.84 0.00 0.00 0.00 0.03 20 1 0.00 0.00 0.02 -0.08 -0.11 -0.15 0.03 0.02 0.02 21 1 -0.01 0.01 0.01 -0.04 0.15 -0.03 -0.01 0.01 0.00 22 1 0.01 0.01 -0.01 0.04 0.15 0.03 -0.01 -0.01 0.00 23 1 0.00 0.00 -0.02 0.08 -0.11 0.15 0.03 -0.02 0.02 43 44 45 A A A Frequencies -- 1326.2896 1384.6773 1389.9655 Red. masses -- 1.5944 3.1904 1.5409 Frc consts -- 1.6525 3.6041 1.7540 IR Inten -- 0.4615 18.3936 2.3913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.04 0.11 -0.01 -0.07 -0.07 -0.06 3 6 0.00 0.00 0.00 0.04 -0.11 -0.01 0.07 -0.07 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 -0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 0.04 7 1 0.02 0.00 -0.01 -0.19 -0.17 -0.08 0.19 0.49 0.15 8 1 -0.02 0.00 0.01 -0.18 0.17 -0.08 -0.19 0.49 -0.15 9 1 -0.01 -0.01 0.00 0.00 0.01 0.01 0.16 0.37 0.12 10 1 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.16 0.37 -0.12 11 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 13 6 0.00 0.06 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 14 6 -0.07 -0.08 -0.09 0.12 -0.03 0.18 0.00 0.00 0.00 15 6 0.00 0.07 0.01 -0.09 0.13 -0.07 0.00 0.00 0.00 16 6 0.00 0.07 -0.01 -0.09 -0.13 -0.07 0.00 0.00 0.00 17 6 0.07 -0.08 0.09 0.12 0.03 0.18 0.00 0.00 0.01 18 1 0.00 0.04 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 19 1 0.00 -0.04 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 20 1 0.33 0.09 0.34 -0.20 -0.25 -0.45 0.01 0.01 0.01 21 1 0.27 -0.36 0.18 0.05 -0.13 0.03 -0.01 0.01 0.00 22 1 -0.27 -0.36 -0.18 0.05 0.13 0.03 0.01 0.01 0.00 23 1 -0.33 0.09 -0.34 -0.20 0.25 -0.45 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1402.4036 1464.3400 1492.9824 Red. masses -- 2.2057 3.3687 1.6495 Frc consts -- 2.5559 4.2559 2.1662 IR Inten -- 0.0062 7.5688 14.7079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.06 -0.02 0.01 0.00 0.00 -0.01 0.00 2 6 0.08 0.05 0.08 0.06 0.26 0.01 -0.01 -0.09 -0.01 3 6 -0.08 0.05 -0.08 0.06 -0.26 0.01 -0.01 0.09 -0.01 4 6 0.09 0.00 0.06 -0.02 -0.01 0.00 0.00 0.01 0.00 5 6 -0.12 -0.07 -0.09 0.01 0.03 0.00 0.00 -0.01 0.00 6 6 0.12 -0.07 0.09 0.01 -0.03 0.00 0.00 0.01 0.00 7 1 -0.06 -0.34 -0.10 -0.27 -0.22 -0.14 0.07 0.07 0.06 8 1 0.06 -0.34 0.10 -0.27 0.22 -0.14 0.07 -0.07 0.06 9 1 0.17 0.51 0.14 0.00 0.02 0.00 0.01 0.00 0.01 10 1 -0.17 0.51 -0.14 0.00 -0.02 0.00 0.01 0.00 0.01 11 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 12 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.02 0.00 -0.06 14 6 0.00 0.00 0.01 -0.11 -0.03 -0.09 -0.01 -0.03 -0.02 15 6 -0.01 0.00 0.00 0.04 0.10 0.03 -0.01 0.13 -0.01 16 6 0.01 0.00 0.00 0.04 -0.10 0.03 -0.01 -0.13 -0.01 17 6 0.00 0.00 -0.01 -0.11 0.03 -0.09 -0.01 0.03 -0.02 18 1 0.00 -0.02 0.00 0.01 0.00 0.04 0.50 0.00 0.36 19 1 0.00 0.00 0.00 0.01 0.00 0.11 -0.23 0.00 0.58 20 1 0.00 -0.01 -0.01 0.29 0.13 0.27 0.12 0.02 0.11 21 1 0.01 -0.02 0.00 0.18 -0.13 0.15 0.14 -0.12 0.12 22 1 -0.01 -0.02 0.00 0.18 0.13 0.15 0.14 0.12 0.12 23 1 0.00 -0.01 0.01 0.29 -0.13 0.27 0.12 -0.02 0.11 49 50 51 A A A Frequencies -- 1508.2750 1510.2390 1672.2655 Red. masses -- 1.6919 3.1744 7.8822 Frc consts -- 2.2677 4.2659 12.9870 IR Inten -- 2.7215 15.2428 28.5836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.10 0.00 2 6 0.01 0.08 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 3 6 0.01 -0.08 0.01 0.02 0.00 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.10 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.52 0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.52 0.04 7 1 -0.05 -0.05 -0.05 0.02 0.02 -0.01 0.03 0.01 0.02 8 1 -0.05 0.05 -0.05 -0.02 0.02 0.01 0.03 -0.01 0.02 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 -0.11 -0.26 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.34 0.11 -0.26 11 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.13 -0.02 13 6 -0.02 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 0.00 14 6 0.01 0.05 0.01 0.14 -0.04 0.12 0.01 0.00 0.00 15 6 0.02 -0.13 0.01 -0.18 0.09 -0.14 0.00 0.01 0.00 16 6 0.02 0.14 0.01 0.18 0.09 0.14 0.00 -0.01 0.00 17 6 0.01 -0.05 0.01 -0.14 -0.04 -0.12 0.01 0.00 0.00 18 1 0.48 0.00 0.32 0.00 -0.08 0.00 -0.01 0.00 0.00 19 1 -0.25 0.00 0.60 0.00 -0.33 0.00 0.01 0.00 -0.03 20 1 -0.13 0.00 -0.12 -0.11 -0.18 -0.14 -0.01 0.00 0.01 21 1 -0.15 0.14 -0.11 0.14 -0.50 0.10 0.01 0.00 0.00 22 1 -0.15 -0.14 -0.11 -0.14 -0.50 -0.10 0.01 0.00 0.00 23 1 -0.13 0.00 -0.12 0.12 -0.18 0.15 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1740.9163 1741.1274 3021.3606 Red. masses -- 10.7875 9.8928 1.0729 Frc consts -- 19.2632 17.6698 5.7707 IR Inten -- 386.6150 72.8281 12.6008 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.50 -0.03 0.05 0.52 -0.03 0.00 0.00 0.00 2 6 0.00 -0.05 -0.01 -0.02 -0.08 -0.01 0.00 0.00 0.00 3 6 0.01 -0.06 0.01 -0.02 0.07 0.00 0.00 0.00 0.00 4 6 -0.05 0.55 0.04 0.05 -0.46 -0.03 0.00 0.00 0.00 5 6 0.00 -0.06 -0.01 0.01 0.17 0.01 0.00 0.00 0.00 6 6 0.00 -0.04 0.00 0.01 -0.17 0.02 0.00 0.00 0.00 7 1 0.09 0.17 0.07 0.11 0.18 0.07 0.00 0.00 0.00 8 1 -0.10 0.19 -0.07 0.10 -0.16 0.06 0.00 0.00 0.00 9 1 0.11 0.19 0.09 -0.15 -0.19 -0.13 0.00 0.00 0.00 10 1 -0.09 0.17 -0.07 -0.16 0.20 -0.14 0.00 0.00 0.00 11 8 0.03 -0.35 -0.03 -0.03 0.28 0.02 0.00 0.00 0.00 12 8 -0.03 -0.32 0.02 -0.03 -0.32 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.07 14 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.01 0.00 0.01 -0.60 0.00 0.78 19 1 0.00 -0.01 0.00 -0.01 0.00 0.02 0.13 0.00 0.02 20 1 -0.05 -0.01 0.02 0.03 -0.01 -0.02 -0.01 0.01 -0.01 21 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.04 -0.01 -0.02 0.04 0.01 -0.02 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 3165.4938 3192.0950 3210.5716 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4290 6.5245 6.6707 IR Inten -- 4.0040 3.0118 12.1562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.04 -0.03 6 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.04 -0.03 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.03 0.04 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.03 0.04 9 1 0.00 0.00 0.00 0.48 -0.37 0.35 0.48 -0.38 0.35 10 1 0.00 0.00 0.00 -0.48 -0.37 -0.35 0.48 0.38 0.35 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.94 0.00 0.32 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0720 3216.1619 3226.3394 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6221 6.6237 6.7001 IR Inten -- 3.3342 1.2022 4.2551 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 -0.03 0.03 -0.05 0.00 0.00 0.00 -0.02 0.03 -0.04 3 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.02 -0.03 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.31 -0.35 0.53 0.02 -0.02 0.03 0.28 -0.32 0.47 8 1 -0.31 -0.35 -0.52 -0.02 -0.02 -0.03 0.29 0.32 0.48 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.03 -0.03 0.03 -0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 20 1 0.00 0.02 0.00 0.05 -0.27 0.06 0.04 -0.19 0.04 21 1 -0.02 -0.02 -0.02 0.38 0.37 0.37 0.11 0.12 0.11 22 1 0.02 -0.02 0.02 -0.38 0.37 -0.37 0.11 -0.11 0.11 23 1 0.00 0.02 0.00 -0.05 -0.27 -0.06 0.04 0.19 0.04 61 62 63 A A A Frequencies -- 3228.0693 3237.0034 3243.7776 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7054 6.7613 6.8412 IR Inten -- 3.9245 5.7620 5.8101 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 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.14 0.21 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.13 0.14 0.21 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.04 0.01 15 6 0.02 0.03 0.02 0.02 0.01 0.02 -0.03 -0.03 -0.03 16 6 0.02 -0.03 0.02 -0.02 0.01 -0.02 -0.03 0.03 -0.03 17 6 0.01 0.04 0.01 0.01 0.05 0.01 0.01 0.04 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 20 1 -0.08 0.44 -0.10 0.11 -0.62 0.15 -0.09 0.47 -0.11 21 1 -0.26 -0.26 -0.26 -0.16 -0.16 -0.16 0.30 0.29 0.29 22 1 -0.26 0.26 -0.25 0.17 -0.16 0.16 0.29 -0.29 0.29 23 1 -0.08 -0.45 -0.11 -0.11 -0.62 -0.15 -0.09 -0.47 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.714642035.294853051.05505 X 0.99985 -0.00002 0.01723 Y 0.00002 1.00000 0.00000 Z -0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12395 0.88672 0.59151 1 imaginary frequencies ignored. Zero-point vibrational energy 475730.1 (Joules/Mol) 113.70223 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.26 140.80 174.50 226.30 257.74 (Kelvin) 367.86 400.15 599.52 641.29 644.90 683.51 684.52 810.22 848.09 902.95 1095.07 1111.50 1122.96 1144.38 1159.10 1165.28 1216.58 1228.09 1292.38 1319.41 1341.35 1392.77 1415.47 1415.83 1441.09 1475.12 1481.65 1550.86 1580.51 1589.32 1624.41 1635.90 1675.78 1783.19 1875.49 1896.30 1908.23 1992.24 1999.85 2017.74 2106.86 2148.07 2170.07 2172.89 2406.01 2504.79 2505.09 4347.06 4554.43 4592.71 4619.29 4624.33 4627.33 4641.98 4644.47 4657.32 4667.07 Zero-point correction= 0.181196 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145227 Sum of electronic and zero-point Energies= -575.345339 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.225 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.345 34.812 27.176 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.080 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158590D-66 -66.799724 -153.812048 Total V=0 0.350341D+17 16.544491 38.095099 Vib (Bot) 0.155426D-80 -80.808477 -186.068394 Vib (Bot) 1 0.259349D+01 0.413885 0.953005 Vib (Bot) 2 0.209806D+01 0.321817 0.741011 Vib (Bot) 3 0.168450D+01 0.226471 0.521468 Vib (Bot) 4 0.128637D+01 0.109367 0.251828 Vib (Bot) 5 0.112153D+01 0.049812 0.114695 Vib (Bot) 6 0.761275D+00 -0.118458 -0.272760 Vib (Bot) 7 0.691985D+00 -0.159903 -0.368191 Vib (Bot) 8 0.422457D+00 -0.374217 -0.861667 Vib (Bot) 9 0.386078D+00 -0.413325 -0.951716 Vib (Bot) 10 0.383135D+00 -0.416648 -0.959368 Vib (Bot) 11 0.353535D+00 -0.451567 -1.039773 Vib (Bot) 12 0.352803D+00 -0.452468 -1.041846 Vib (Bot) 13 0.275152D+00 -0.560427 -1.290432 Vib (Bot) 14 0.256064D+00 -0.591652 -1.362328 Vib (V=0) 0.343351D+03 2.535738 5.838753 Vib (V=0) 1 0.314125D+01 0.497103 1.144621 Vib (V=0) 2 0.265681D+01 0.424361 0.977127 Vib (V=0) 3 0.225714D+01 0.353558 0.814098 Vib (V=0) 4 0.188013D+01 0.274188 0.631341 Vib (V=0) 5 0.172794D+01 0.237528 0.546929 Vib (V=0) 6 0.141079D+01 0.149463 0.344150 Vib (V=0) 7 0.135372D+01 0.131530 0.302859 Vib (V=0) 8 0.115458D+01 0.062423 0.143733 Vib (V=0) 9 0.113171D+01 0.053735 0.123729 Vib (V=0) 10 0.112991D+01 0.053046 0.122142 Vib (V=0) 11 0.111236D+01 0.046246 0.106486 Vib (V=0) 12 0.111194D+01 0.046081 0.106106 Vib (V=0) 13 0.107071D+01 0.029671 0.068321 Vib (V=0) 14 0.106176D+01 0.026024 0.059923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113037D+07 6.053219 13.938052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010415 -0.000003339 -0.000000656 2 6 -0.000006839 0.000025330 0.000001162 3 6 0.000045386 -0.000038850 0.000012426 4 6 -0.000020917 0.000012666 0.000002565 5 6 -0.000003141 0.000000015 -0.000002822 6 6 0.000000526 0.000001182 0.000004615 7 1 0.000007894 0.000001212 0.000008483 8 1 -0.000017277 -0.000002627 -0.000018826 9 1 0.000000059 -0.000000116 0.000000239 10 1 0.000000488 0.000000601 0.000001226 11 8 0.000006434 -0.000008527 0.000003227 12 8 0.000000328 0.000006406 -0.000001356 13 6 0.000007182 -0.000000659 0.000020441 14 6 0.000002254 -0.000010627 -0.000013560 15 6 -0.000011736 0.000031006 -0.000002717 16 6 -0.000027463 -0.000022911 0.000008668 17 6 0.000017523 0.000011094 -0.000022890 18 1 -0.000003863 -0.000000208 -0.000000332 19 1 -0.000005234 -0.000000696 -0.000003027 20 1 0.000006706 0.000002363 0.000010596 21 1 -0.000000206 -0.000003255 -0.000003833 22 1 0.000003183 -0.000000758 0.000004040 23 1 -0.000011702 0.000000699 -0.000007671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045386 RMS 0.000012507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031347 RMS 0.000009333 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05452 0.00438 0.00576 0.00673 0.00988 Eigenvalues --- 0.01298 0.01359 0.01607 0.01845 0.01994 Eigenvalues --- 0.02084 0.02147 0.02417 0.03142 0.03735 Eigenvalues --- 0.03770 0.04242 0.04457 0.04491 0.05256 Eigenvalues --- 0.05851 0.06370 0.07080 0.07383 0.09342 Eigenvalues --- 0.09741 0.10328 0.10579 0.10917 0.11069 Eigenvalues --- 0.11481 0.13430 0.15659 0.17177 0.19652 Eigenvalues --- 0.20253 0.20541 0.22651 0.22916 0.23686 Eigenvalues --- 0.25160 0.27665 0.28528 0.28869 0.30956 Eigenvalues --- 0.31632 0.32660 0.35709 0.36169 0.36238 Eigenvalues --- 0.36508 0.36587 0.36689 0.36706 0.36854 Eigenvalues --- 0.36944 0.38133 0.41198 0.45300 0.49325 Eigenvalues --- 0.57141 0.80995 0.81138 Eigenvectors required to have negative eigenvalues: R8 D47 D38 D12 D39 1 -0.60324 0.20294 -0.19549 -0.18203 -0.18155 R4 D4 D63 D10 R22 1 0.17867 0.17189 -0.16850 0.15897 0.14993 Angle between quadratic step and forces= 68.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014579 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80129 -0.00001 0.00000 -0.00004 -0.00004 2.80125 R2 2.81737 0.00000 0.00000 0.00002 0.00002 2.81739 R3 2.32035 -0.00001 0.00000 0.00000 0.00000 2.32035 R4 2.66712 -0.00003 0.00000 -0.00012 -0.00012 2.66701 R5 2.04819 0.00000 0.00000 -0.00001 -0.00001 2.04818 R6 2.80117 0.00001 0.00000 0.00008 0.00008 2.80125 R7 2.04815 0.00001 0.00000 0.00002 0.00002 2.04818 R8 4.20671 -0.00002 0.00000 0.00026 0.00026 4.20696 R9 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R10 2.32037 -0.00001 0.00000 -0.00002 -0.00002 2.32035 R11 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R12 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R13 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R14 2.85150 0.00000 0.00000 0.00003 0.00003 2.85153 R15 2.85152 0.00000 0.00000 0.00001 0.00001 2.85153 R16 2.08357 0.00000 0.00000 -0.00002 -0.00002 2.08355 R17 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R18 2.65690 -0.00001 0.00000 -0.00007 -0.00007 2.65684 R19 2.04954 0.00000 0.00000 0.00001 0.00001 2.04955 R20 2.64413 0.00002 0.00000 0.00008 0.00008 2.64421 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.65694 -0.00002 0.00000 -0.00011 -0.00011 2.65684 R23 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R24 2.04955 0.00000 0.00000 -0.00001 -0.00001 2.04955 A1 2.04590 0.00000 0.00000 0.00000 0.00000 2.04589 A2 2.13945 0.00000 0.00000 0.00000 0.00000 2.13945 A3 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A4 2.10442 0.00000 0.00000 0.00005 0.00005 2.10447 A5 1.98024 0.00000 0.00000 0.00003 0.00003 1.98028 A6 2.09598 0.00000 0.00000 0.00004 0.00004 2.09602 A7 2.10450 0.00000 0.00000 -0.00003 -0.00003 2.10447 A8 2.09606 0.00000 0.00000 -0.00004 -0.00004 2.09602 A9 1.77420 -0.00003 0.00000 -0.00002 -0.00002 1.77418 A10 1.98035 0.00000 0.00000 -0.00008 -0.00008 1.98028 A11 1.72687 0.00002 0.00000 0.00000 0.00000 1.72687 A12 1.62946 0.00002 0.00000 0.00033 0.00033 1.62979 A13 2.04589 0.00000 0.00000 0.00001 0.00001 2.04589 A14 2.13948 0.00000 0.00000 -0.00002 -0.00002 2.13945 A15 2.09769 0.00001 0.00000 0.00002 0.00002 2.09771 A16 2.12752 0.00000 0.00000 -0.00001 -0.00001 2.12751 A17 2.01721 0.00000 0.00000 0.00001 0.00001 2.01722 A18 2.13800 0.00000 0.00000 0.00001 0.00001 2.13800 A19 2.12752 0.00000 0.00000 -0.00001 -0.00001 2.12751 A20 2.01722 0.00000 0.00000 0.00001 0.00001 2.01722 A21 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A22 1.74409 -0.00001 0.00000 -0.00002 -0.00002 1.74407 A23 1.88546 0.00001 0.00000 0.00004 0.00004 1.88550 A24 2.03135 0.00000 0.00000 -0.00005 -0.00005 2.03130 A25 1.88543 0.00001 0.00000 0.00006 0.00006 1.88550 A26 2.03134 0.00000 0.00000 -0.00004 -0.00004 2.03130 A27 1.87691 0.00000 0.00000 0.00001 0.00001 1.87692 A28 1.59623 -0.00003 0.00000 -0.00005 -0.00005 1.59618 A29 1.70836 -0.00001 0.00000 -0.00014 -0.00014 1.70822 A30 1.78829 0.00003 0.00000 0.00023 0.00023 1.78852 A31 1.85758 0.00001 0.00000 0.00005 0.00005 1.85762 A32 2.15865 0.00000 0.00000 -0.00008 -0.00008 2.15857 A33 2.17518 0.00000 0.00000 -0.00001 -0.00001 2.17517 A34 1.90090 -0.00001 0.00000 -0.00002 -0.00002 1.90088 A35 2.18441 0.00001 0.00000 0.00005 0.00005 2.18447 A36 2.18950 0.00000 0.00000 -0.00004 -0.00004 2.18946 A37 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A38 2.18947 0.00000 0.00000 0.00000 0.00000 2.18946 A39 2.18446 0.00000 0.00000 0.00001 0.00001 2.18447 A40 1.85757 0.00001 0.00000 0.00005 0.00005 1.85762 A41 2.15855 -0.00001 0.00000 0.00002 0.00002 2.15857 A42 2.17509 0.00000 0.00000 0.00008 0.00008 2.17517 D1 -0.10860 0.00000 0.00000 0.00015 0.00015 -0.10846 D2 -2.77936 0.00000 0.00000 -0.00013 -0.00013 -2.77949 D3 3.01596 0.00000 0.00000 0.00010 0.00010 3.01606 D4 0.34520 0.00000 0.00000 -0.00017 -0.00017 0.34502 D5 0.10999 0.00000 0.00000 0.00000 0.00000 0.10999 D6 -3.06303 0.00000 0.00000 -0.00004 -0.00004 -3.06307 D7 -3.01500 0.00000 0.00000 0.00004 0.00004 -3.01496 D8 0.09516 0.00000 0.00000 0.00000 0.00000 0.09516 D9 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D10 -2.64037 0.00000 0.00000 0.00022 0.00022 -2.64015 D11 1.88216 0.00000 0.00000 -0.00016 -0.00016 1.88200 D12 2.64000 0.00000 0.00000 0.00016 0.00016 2.64015 D13 -0.00051 0.00001 0.00000 0.00051 0.00051 0.00000 D14 -1.76117 0.00000 0.00000 0.00014 0.00014 -1.76103 D15 0.10846 0.00000 0.00000 -0.00001 -0.00001 0.10846 D16 -3.01600 -0.00001 0.00000 -0.00006 -0.00006 -3.01606 D17 2.77982 -0.00001 0.00000 -0.00033 -0.00033 2.77950 D18 -0.34464 -0.00001 0.00000 -0.00038 -0.00038 -0.34502 D19 -1.79916 0.00002 0.00000 0.00002 0.00002 -1.79914 D20 1.35956 0.00002 0.00000 -0.00003 -0.00003 1.35953 D21 -0.66453 0.00000 0.00000 0.00006 0.00006 -0.66447 D22 1.19963 0.00000 0.00000 0.00009 0.00009 1.19972 D23 -2.84642 0.00000 0.00000 0.00011 0.00011 -2.84631 D24 1.49857 0.00000 0.00000 0.00003 0.00003 1.49860 D25 -2.92045 0.00000 0.00000 0.00006 0.00006 -2.92039 D26 -0.68332 0.00000 0.00000 0.00008 0.00008 -0.68324 D27 -2.78803 0.00000 0.00000 0.00001 0.00001 -2.78802 D28 -0.92387 0.00000 0.00000 0.00004 0.00004 -0.92382 D29 1.31327 0.00000 0.00000 0.00007 0.00007 1.31333 D30 -0.11014 0.00001 0.00000 0.00015 0.00015 -0.10999 D31 3.06303 0.00000 0.00000 0.00005 0.00005 3.06307 D32 3.01475 0.00001 0.00000 0.00021 0.00021 3.01496 D33 -0.09526 0.00000 0.00000 0.00010 0.00010 -0.09516 D34 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D35 -3.10783 0.00000 0.00000 -0.00010 -0.00010 -3.10793 D36 3.10797 0.00000 0.00000 -0.00003 -0.00003 3.10793 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 1.21933 -0.00002 0.00000 -0.00005 -0.00005 1.21928 D39 -0.50256 0.00000 0.00000 0.00011 0.00011 -0.50246 D40 3.07012 -0.00001 0.00000 0.00019 0.00019 3.07031 D41 -3.09528 -0.00001 0.00000 0.00003 0.00003 -3.09525 D42 1.46601 0.00001 0.00000 0.00018 0.00018 1.46619 D43 -1.24449 0.00000 0.00000 0.00026 0.00026 -1.24423 D44 -0.98318 -0.00001 0.00000 0.00004 0.00004 -0.98313 D45 -2.70507 0.00001 0.00000 0.00020 0.00020 -2.70487 D46 0.86762 0.00000 0.00000 0.00028 0.00028 0.86789 D47 0.50254 0.00000 0.00000 -0.00008 -0.00008 0.50246 D48 -3.07060 0.00001 0.00000 0.00029 0.00029 -3.07031 D49 -1.46606 0.00000 0.00000 -0.00014 -0.00014 -1.46619 D50 1.24399 0.00000 0.00000 0.00023 0.00023 1.24422 D51 2.70505 -0.00001 0.00000 -0.00018 -0.00018 2.70487 D52 -0.86809 0.00000 0.00000 0.00019 0.00019 -0.86790 D53 -1.30473 0.00003 0.00000 -0.00001 -0.00001 -1.30474 D54 1.70415 0.00002 0.00000 -0.00001 -0.00001 1.70414 D55 0.33371 0.00000 0.00000 -0.00009 -0.00009 0.33362 D56 -2.94059 -0.00001 0.00000 -0.00010 -0.00010 -2.94069 D57 3.03902 0.00000 0.00000 -0.00020 -0.00020 3.03882 D58 -0.23528 0.00000 0.00000 -0.00020 -0.00020 -0.23549 D59 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D60 3.00830 0.00000 0.00000 0.00011 0.00011 3.00840 D61 -3.00845 0.00001 0.00000 0.00004 0.00004 -3.00840 D62 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D63 -0.33364 -0.00001 0.00000 0.00002 0.00002 -0.33362 D64 -3.03848 -0.00001 0.00000 -0.00034 -0.00034 -3.03882 D65 2.94073 0.00000 0.00000 -0.00004 -0.00004 2.94069 D66 0.23588 0.00000 0.00000 -0.00040 -0.00040 0.23549 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.860027D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4824 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4909 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2279 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4114 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4823 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(3,14) 2.2261 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4909 -DE/DX = 0.0 ! ! R10 R(4,11) 1.2279 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3439 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0872 -DE/DX = 0.0 ! ! R14 R(13,14) 1.5089 -DE/DX = 0.0 ! ! R15 R(13,17) 1.509 -DE/DX = 0.0 ! ! R16 R(13,18) 1.1026 -DE/DX = 0.0 ! ! R17 R(13,19) 1.0896 -DE/DX = 0.0 ! ! R18 R(14,15) 1.406 -DE/DX = 0.0 ! ! R19 R(14,20) 1.0846 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3992 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0849 -DE/DX = 0.0 ! ! R22 R(16,17) 1.406 -DE/DX = 0.0 ! ! R23 R(16,22) 1.0849 -DE/DX = 0.0 ! ! R24 R(17,23) 1.0846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.2212 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5815 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.1901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5742 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.4595 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5789 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0951 -DE/DX = 0.0 ! ! A9 A(2,3,14) 101.654 -DE/DX = 0.0 ! ! A10 A(4,3,8) 113.466 -DE/DX = 0.0 ! ! A11 A(4,3,14) 98.9423 -DE/DX = 0.0 ! ! A12 A(8,3,14) 93.3611 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.2207 -DE/DX = 0.0 ! ! A14 A(3,4,11) 122.5831 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1889 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8981 -DE/DX = 0.0 ! ! A17 A(4,5,9) 115.5779 -DE/DX = 0.0 ! ! A18 A(6,5,9) 122.4981 -DE/DX = 0.0 ! ! A19 A(1,6,5) 121.898 -DE/DX = 0.0 ! ! A20 A(1,6,10) 115.578 -DE/DX = 0.0 ! ! A21 A(5,6,10) 122.4984 -DE/DX = 0.0 ! ! A22 A(14,13,17) 99.9292 -DE/DX = 0.0 ! ! A23 A(14,13,18) 108.0287 -DE/DX = 0.0 ! ! A24 A(14,13,19) 116.3877 -DE/DX = 0.0 ! ! A25 A(17,13,18) 108.0273 -DE/DX = 0.0 ! ! A26 A(17,13,19) 116.3872 -DE/DX = 0.0 ! ! A27 A(18,13,19) 107.5392 -DE/DX = 0.0 ! ! A28 A(3,14,13) 91.4573 -DE/DX = 0.0 ! ! A29 A(3,14,15) 97.882 -DE/DX = 0.0 ! ! A30 A(3,14,20) 102.4615 -DE/DX = 0.0 ! ! A31 A(13,14,15) 106.4312 -DE/DX = 0.0 ! ! A32 A(13,14,20) 123.6816 -DE/DX = 0.0 ! ! A33 A(15,14,20) 124.6287 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.9135 -DE/DX = 0.0 ! ! A35 A(14,15,21) 125.1577 -DE/DX = 0.0 ! ! A36 A(16,15,21) 125.449 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.9123 -DE/DX = 0.0 ! ! A38 A(15,16,22) 125.4472 -DE/DX = 0.0 ! ! A39 A(17,16,22) 125.1603 -DE/DX = 0.0 ! ! A40 A(13,17,16) 106.4311 -DE/DX = 0.0 ! ! A41 A(13,17,23) 123.6757 -DE/DX = 0.0 ! ! A42 A(16,17,23) 124.6235 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -6.2225 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -159.2459 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 172.8017 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 19.7783 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 6.3021 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -175.4987 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -172.7467 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 5.4525 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0079 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -151.2819 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 107.8397 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 151.2607 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0292 -DE/DX = 0.0 ! ! D14 D(7,2,3,14) -100.9076 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 6.2145 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -172.8041 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 159.2721 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) -19.7465 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -103.0845 -DE/DX = 0.0 ! ! D20 D(14,3,4,11) 77.8969 -DE/DX = 0.0 ! ! D21 D(2,3,14,13) -38.075 -DE/DX = 0.0 ! ! D22 D(2,3,14,15) 68.7337 -DE/DX = 0.0 ! ! D23 D(2,3,14,20) -163.088 -DE/DX = 0.0 ! ! D24 D(4,3,14,13) 85.8618 -DE/DX = 0.0 ! ! D25 D(4,3,14,15) -167.3296 -DE/DX = 0.0 ! ! D26 D(4,3,14,20) -39.1513 -DE/DX = 0.0 ! ! D27 D(8,3,14,13) -159.7423 -DE/DX = 0.0 ! ! D28 D(8,3,14,15) -52.9337 -DE/DX = 0.0 ! ! D29 D(8,3,14,20) 75.2446 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -6.3108 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 175.4985 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 172.7325 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) -5.4582 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 0.0085 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) -178.0656 -DE/DX = 0.0 ! ! D36 D(9,5,6,1) 178.0734 -DE/DX = 0.0 ! ! D37 D(9,5,6,10) -0.0006 -DE/DX = 0.0 ! ! D38 D(17,13,14,3) 69.8623 -DE/DX = 0.0 ! ! D39 D(17,13,14,15) -28.7948 -DE/DX = 0.0 ! ! D40 D(17,13,14,20) 175.9049 -DE/DX = 0.0 ! ! D41 D(18,13,14,3) -177.3466 -DE/DX = 0.0 ! ! D42 D(18,13,14,15) 83.9964 -DE/DX = 0.0 ! ! D43 D(18,13,14,20) -71.3039 -DE/DX = 0.0 ! ! D44 D(19,13,14,3) -56.3318 -DE/DX = 0.0 ! ! D45 D(19,13,14,15) -154.9889 -DE/DX = 0.0 ! ! D46 D(19,13,14,20) 49.7108 -DE/DX = 0.0 ! ! D47 D(14,13,17,16) 28.7932 -DE/DX = 0.0 ! ! D48 D(14,13,17,23) -175.9324 -DE/DX = 0.0 ! ! D49 D(18,13,17,16) -83.999 -DE/DX = 0.0 ! ! D50 D(18,13,17,23) 71.2754 -DE/DX = 0.0 ! ! D51 D(19,13,17,16) 154.9877 -DE/DX = 0.0 ! ! D52 D(19,13,17,23) -49.7379 -DE/DX = 0.0 ! ! D53 D(3,14,15,16) -74.7556 -DE/DX = 0.0 ! ! D54 D(3,14,15,21) 97.6406 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) 19.1203 -DE/DX = 0.0 ! ! D56 D(13,14,15,21) -168.4836 -DE/DX = 0.0 ! ! D57 D(20,14,15,16) 174.123 -DE/DX = 0.0 ! ! D58 D(20,14,15,21) -13.4808 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -0.0026 -DE/DX = 0.0 ! ! D60 D(14,15,16,22) 172.3628 -DE/DX = 0.0 ! ! D61 D(21,15,16,17) -172.3712 -DE/DX = 0.0 ! ! D62 D(21,15,16,22) -0.0058 -DE/DX = 0.0 ! ! D63 D(15,16,17,13) -19.1159 -DE/DX = 0.0 ! ! D64 D(15,16,17,23) -174.0922 -DE/DX = 0.0 ! ! D65 D(22,16,17,13) 168.4915 -DE/DX = 0.0 ! ! 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INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 15 minutes 44.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 13:27:50 2016.