Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2320. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo \guess3 frozen\HF\KK_HF_exo.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- KK_exo_HF --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30676 -0.69764 -0.66382 C -1.37103 -1.35534 0.13374 C -0.9662 -0.7615 1.43869 C -0.96555 0.76061 1.43918 C -1.37028 1.35567 0.13472 C -2.3064 0.6991 -0.66328 H -2.91522 -1.25349 -1.3916 H -1.21259 -2.44119 0.02992 H -1.69349 -1.131 2.21508 H -1.69224 1.13023 2.21609 H -1.21116 2.44149 0.03163 H -2.91465 1.25585 -1.39055 H 0.04545 1.14499 1.7451 H 0.04435 -1.14696 1.74467 C 1.42532 1.13969 -0.23837 C 0.29221 0.7052 -1.09971 C 0.29199 -0.70492 -1.09988 C 1.42487 -1.13996 -0.23851 H -0.06597 1.34727 -1.90791 H -0.06621 -1.34667 -1.90832 O 1.88636 2.21854 0.09809 O 1.88547 -2.21901 0.0979 O 2.07726 -0.00029 0.27393 Add virtual bond connecting atoms C16 and C5 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.124 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.124 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.1704 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.2205 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4096 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1176 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7663 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3948 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6937 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4809 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7364 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.8569 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 99.7997 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 97.5592 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.5164 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.3135 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.2464 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1571 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.0269 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.2854 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5171 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1568 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.0253 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.3162 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.2469 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.2834 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.6972 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.8579 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 99.7994 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.4811 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 92.7303 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 97.5539 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.1171 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.3958 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.7662 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 134.8489 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 109.05 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 116.1009 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 99.5863 calculate D2E/DX2 analytically ! ! A35 A(5,16,17) 107.4361 calculate D2E/DX2 analytically ! ! A36 A(5,16,19) 89.6266 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9865 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 120.4102 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 125.9814 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4416 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 99.5963 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 89.6185 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9863 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 125.9807 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 120.4082 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 134.8511 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 109.0499 calculate D2E/DX2 analytically ! ! A48 A(22,18,23) 116.0988 calculate D2E/DX2 analytically ! ! A49 A(15,23,18) 107.9187 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.3591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.9757 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -68.5505 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.3332 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 1.332 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 101.7573 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0044 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.3517 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.3407 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0065 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.89 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 87.8081 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.8478 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.4026 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.8993 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.4449 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 65.9842 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,9) -173.3176 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -57.9735 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 59.3487 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 170.6755 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -68.5122 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) -61.4169 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) 49.9099 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,20) 170.7221 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) -179.4112 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -68.0844 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,20) 52.7278 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0178 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.675 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.059 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6356 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0215 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.2876 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.0948 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.248 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.018 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.8643 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.416 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -66.0035 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -87.8358 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.884 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 173.2964 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 156.8207 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -45.4595 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 57.9529 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -34.3561 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 155.3339 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 168.9654 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) -1.3445 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 68.55 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -101.7599 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) -49.938 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,17) 61.3834 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,19) -170.7529 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -170.7057 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,17) -59.3844 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,19) 68.4793 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) 68.0559 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,17) 179.3772 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,19) -52.759 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,5) -69.0631 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) 179.262 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) 26.1849 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,5) 111.1027 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -0.5722 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -153.6493 calculate D2E/DX2 analytically ! ! D68 D(16,15,23,18) 0.9232 calculate D2E/DX2 analytically ! ! D69 D(21,15,23,18) -178.9459 calculate D2E/DX2 analytically ! ! D70 D(5,16,17,2) 0.0199 calculate D2E/DX2 analytically ! ! D71 D(5,16,17,18) -106.1617 calculate D2E/DX2 analytically ! ! D72 D(5,16,17,20) 102.6982 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 106.1881 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0065 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -151.1336 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,2) -102.6652 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 151.1532 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) 0.0131 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,22) 69.0429 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) -111.1236 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,22) -179.2723 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) 0.5612 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,22) -26.201 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,23) 153.6325 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,15) -0.9191 calculate D2E/DX2 analytically ! ! D86 D(22,18,23,15) 178.9494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.306762 -0.697640 -0.663821 2 6 0 -1.371027 -1.355338 0.133740 3 6 0 -0.966201 -0.761496 1.438687 4 6 0 -0.965548 0.760610 1.439177 5 6 0 -1.370277 1.355669 0.134715 6 6 0 -2.306400 0.699104 -0.663275 7 1 0 -2.915223 -1.253486 -1.391602 8 1 0 -1.212591 -2.441188 0.029924 9 1 0 -1.693494 -1.130998 2.215078 10 1 0 -1.692238 1.130233 2.216085 11 1 0 -1.211156 2.441493 0.031626 12 1 0 -2.914649 1.255850 -1.390545 13 1 0 0.045452 1.144986 1.745100 14 1 0 0.044352 -1.146963 1.744674 15 6 0 1.425319 1.139686 -0.238368 16 6 0 0.292209 0.705203 -1.099712 17 6 0 0.291989 -0.704920 -1.099880 18 6 0 1.424867 -1.139956 -0.238509 19 1 0 -0.065971 1.347269 -1.907908 20 1 0 -0.066211 -1.346671 -1.908321 21 8 0 1.886357 2.218543 0.098094 22 8 0 1.885468 -2.219009 0.097899 23 8 0 2.077264 -0.000291 0.273928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.494338 1.489771 0.000000 4 C 2.889282 2.519090 1.522106 0.000000 5 C 2.393897 2.711007 2.519128 1.489806 0.000000 6 C 1.396744 2.393927 2.889244 2.494388 1.394343 7 H 1.099479 2.172920 3.471495 3.983858 3.394730 8 H 2.172200 1.102248 2.206057 3.506927 3.801575 9 H 2.975224 2.118084 1.126175 2.170278 3.258204 10 H 3.465922 3.258435 2.170280 1.126182 2.118155 11 H 3.396786 3.801567 3.506988 2.206103 1.102253 12 H 2.171124 3.394778 3.983803 3.471539 2.172894 13 H 3.838109 3.294619 2.179909 1.124035 2.154534 14 H 3.395656 2.154490 1.124024 2.179922 3.294892 15 C 4.181531 3.766054 3.485165 2.945183 2.828639 16 C 2.985401 2.921230 3.190340 2.833898 2.170432 17 C 2.635091 2.170365 2.833825 3.189982 2.921195 18 C 3.781744 2.828777 2.945068 3.484374 3.765670 19 H 3.278803 3.629818 4.056723 3.515165 2.423550 20 H 2.643878 2.423352 3.514950 4.056499 3.630045 21 O 5.163999 4.835747 4.337616 3.472382 3.369207 22 O 4.524331 3.369269 3.471898 4.336525 4.835241 23 O 4.537108 3.707629 3.346457 3.345965 3.707229 6 7 8 9 10 6 C 0.000000 7 H 2.171113 0.000000 8 H 3.396819 2.516014 0.000000 9 H 3.465522 3.809956 2.592829 0.000000 10 H 2.975530 4.493686 4.214785 2.261232 0.000000 11 H 2.172180 4.310718 4.882682 4.214594 2.592818 12 H 1.099479 2.509336 4.310780 4.493193 3.810229 13 H 3.395628 4.935298 4.169550 2.902571 1.800447 14 H 3.838257 4.313544 2.489034 1.800456 2.902343 15 C 3.781585 5.088961 4.455694 4.571914 3.967819 16 C 2.635011 3.769520 3.666098 4.278140 3.887569 17 C 2.985554 3.266839 2.560243 3.887497 4.277916 18 C 4.181497 4.492092 2.953209 3.967914 4.571119 19 H 2.643625 3.892138 4.407078 5.078351 4.438374 20 H 3.279296 2.896990 2.503787 4.438128 5.078360 21 O 4.524112 6.109775 5.596536 5.340073 4.298447 22 O 5.163964 5.118348 3.106759 4.298277 5.338924 23 O 4.536961 5.410121 4.103738 4.389211 4.388531 11 12 13 14 15 11 H 0.000000 12 H 2.515990 0.000000 13 H 2.489174 4.313555 0.000000 14 H 4.169874 4.935463 2.291949 0.000000 15 C 2.952727 4.491807 2.416238 3.326904 0.000000 16 C 2.560222 3.266762 2.889161 3.403305 1.488162 17 C 3.666015 3.769832 3.402476 2.889328 2.330067 18 C 4.455151 5.089054 3.325425 2.416379 2.279642 19 H 2.504110 2.896720 3.660301 4.424333 2.248199 20 H 4.407321 3.892917 4.423608 3.660120 3.345949 21 O 3.106238 5.117859 2.693341 4.175026 1.220531 22 O 5.595869 6.109929 4.173175 2.692742 3.406706 23 O 4.103014 5.409950 2.757583 2.758746 1.409619 16 17 18 19 20 16 C 0.000000 17 C 1.410123 0.000000 18 C 2.330064 1.488163 0.000000 19 H 1.092576 2.234396 3.346009 0.000000 20 H 2.234390 1.092579 2.248181 2.693940 0.000000 21 O 2.503247 3.538896 3.406727 2.931680 4.533098 22 O 3.538893 2.503261 1.220524 4.533179 2.931713 23 O 2.360303 2.360309 1.409628 3.342122 3.342070 21 22 23 21 O 0.000000 22 O 4.437552 0.000000 23 O 2.233962 2.233939 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306762 0.697640 -0.663821 2 6 0 1.371027 1.355338 0.133740 3 6 0 0.966201 0.761496 1.438687 4 6 0 0.965548 -0.760610 1.439177 5 6 0 1.370277 -1.355669 0.134715 6 6 0 2.306400 -0.699104 -0.663275 7 1 0 2.915223 1.253486 -1.391602 8 1 0 1.212591 2.441188 0.029924 9 1 0 1.693494 1.130998 2.215078 10 1 0 1.692238 -1.130233 2.216085 11 1 0 1.211156 -2.441493 0.031626 12 1 0 2.914649 -1.255850 -1.390545 13 1 0 -0.045452 -1.144986 1.745100 14 1 0 -0.044352 1.146963 1.744674 15 6 0 -1.425319 -1.139686 -0.238368 16 6 0 -0.292209 -0.705203 -1.099712 17 6 0 -0.291989 0.704920 -1.099880 18 6 0 -1.424867 1.139956 -0.238509 19 1 0 0.065971 -1.347269 -1.907908 20 1 0 0.066211 1.346671 -1.908321 21 8 0 -1.886357 -2.218543 0.098094 22 8 0 -1.885468 2.219009 0.097899 23 8 0 -2.077264 0.000291 0.273928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200740 0.8808633 0.6754186 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6496630425 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.71D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.584499931 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.21D-01 8.92D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-02 3.17D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.62D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.86D-06 1.69D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.00D-08 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-10 1.37D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.00D-13 1.03D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.88D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 475 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.51987 -20.46692 -20.46641 -11.35281 -11.35185 Alpha occ. eigenvalues -- -11.23902 -11.23818 -11.23384 -11.23344 -11.20837 Alpha occ. eigenvalues -- -11.20798 -11.20459 -11.20415 -1.49150 -1.41482 Alpha occ. eigenvalues -- -1.36064 -1.18984 -1.11118 -1.05276 -1.05037 Alpha occ. eigenvalues -- -0.93526 -0.87212 -0.85292 -0.82273 -0.78887 Alpha occ. eigenvalues -- -0.73246 -0.69830 -0.68659 -0.68462 -0.64487 Alpha occ. eigenvalues -- -0.63332 -0.62167 -0.61684 -0.60822 -0.60732 Alpha occ. eigenvalues -- -0.58493 -0.56937 -0.56090 -0.52068 -0.51155 Alpha occ. eigenvalues -- -0.49721 -0.48784 -0.46928 -0.44820 -0.43194 Alpha occ. eigenvalues -- -0.35045 -0.32886 Alpha virt. eigenvalues -- 0.05786 0.08704 0.19934 0.20925 0.22783 Alpha virt. eigenvalues -- 0.26278 0.26956 0.27176 0.29034 0.30181 Alpha virt. eigenvalues -- 0.32485 0.33200 0.34310 0.35028 0.37194 Alpha virt. eigenvalues -- 0.37796 0.39889 0.40420 0.41599 0.44858 Alpha virt. eigenvalues -- 0.47925 0.48100 0.54186 0.56623 0.64043 Alpha virt. eigenvalues -- 0.65947 0.69184 0.71597 0.84950 0.87457 Alpha virt. eigenvalues -- 0.89548 0.91457 0.93786 0.93904 0.98159 Alpha virt. eigenvalues -- 0.98288 0.99169 0.99566 1.03247 1.03444 Alpha virt. eigenvalues -- 1.05591 1.07858 1.08279 1.09861 1.10904 Alpha virt. eigenvalues -- 1.12470 1.15144 1.18907 1.20732 1.22637 Alpha virt. eigenvalues -- 1.25026 1.25027 1.26732 1.27717 1.28319 Alpha virt. eigenvalues -- 1.29389 1.31889 1.32891 1.34306 1.35383 Alpha virt. eigenvalues -- 1.37419 1.38063 1.40412 1.50761 1.53939 Alpha virt. eigenvalues -- 1.60808 1.63241 1.72607 1.75794 1.76854 Alpha virt. eigenvalues -- 1.83254 1.89458 1.91801 1.94595 1.96107 Alpha virt. eigenvalues -- 1.96993 1.97887 2.01572 2.02727 2.08974 Alpha virt. eigenvalues -- 2.14824 2.14858 2.40300 2.46024 2.50213 Alpha virt. eigenvalues -- 2.66907 3.32014 3.58281 3.66688 3.95300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284326 0.400866 -0.106031 0.011938 -0.102746 0.459405 2 C 0.400866 5.496217 0.246193 -0.068989 -0.045482 -0.102741 3 C -0.106031 0.246193 5.528315 0.199037 -0.068984 0.011939 4 C 0.011938 -0.068989 0.199037 5.528269 0.246213 -0.106013 5 C -0.102746 -0.045482 -0.068984 0.246213 5.496202 0.400843 6 C 0.459405 -0.102741 0.011939 -0.106013 0.400843 5.284341 7 H 0.399519 -0.033245 0.001674 0.000004 0.002205 -0.031265 8 H -0.031818 0.393612 -0.033134 0.002468 0.000007 0.002768 9 H -0.001498 -0.052870 0.397484 -0.044736 0.003912 0.000254 10 H 0.000252 0.003913 -0.044733 0.397475 -0.052856 -0.001493 11 H 0.002768 0.000007 0.002468 -0.033128 0.393597 -0.031817 12 H -0.031261 0.002205 0.000004 0.001674 -0.033246 0.399519 13 H -0.000409 0.003688 -0.038983 0.384074 -0.046891 0.004196 14 H 0.004197 -0.046890 0.384069 -0.038976 0.003689 -0.000409 15 C 0.000503 0.001339 0.002765 -0.017938 -0.006300 0.000023 16 C -0.034934 -0.024283 -0.003436 -0.024209 0.086242 -0.042943 17 C -0.042941 0.086220 -0.024206 -0.003444 -0.024286 -0.034914 18 C 0.000025 -0.006287 -0.017959 0.002766 0.001340 0.000503 19 H 0.000098 0.000933 -0.000010 0.000358 -0.014470 -0.008045 20 H -0.008046 -0.014476 0.000357 -0.000010 0.000933 0.000099 21 O 0.000002 0.000000 0.000039 -0.002287 -0.000437 0.000013 22 O 0.000013 -0.000434 -0.002293 0.000039 0.000000 0.000002 23 O -0.000021 -0.000196 0.000336 0.000335 -0.000197 -0.000021 7 8 9 10 11 12 1 C 0.399519 -0.031818 -0.001498 0.000252 0.002768 -0.031261 2 C -0.033245 0.393612 -0.052870 0.003913 0.000007 0.002205 3 C 0.001674 -0.033134 0.397484 -0.044733 0.002468 0.000004 4 C 0.000004 0.002468 -0.044736 0.397475 -0.033128 0.001674 5 C 0.002205 0.000007 0.003912 -0.052856 0.393597 -0.033246 6 C -0.031265 0.002768 0.000254 -0.001493 -0.031817 0.399519 7 H 0.416506 -0.001630 -0.000015 -0.000005 -0.000025 -0.001405 8 H -0.001630 0.411444 -0.001416 -0.000022 0.000001 -0.000025 9 H -0.000015 -0.001416 0.479004 -0.007138 -0.000022 -0.000005 10 H -0.000005 -0.000022 -0.007138 0.478989 -0.001418 -0.000015 11 H -0.000025 0.000001 -0.000022 -0.001418 0.411430 -0.001630 12 H -0.001405 -0.000025 -0.000005 -0.000015 -0.001630 0.416496 13 H 0.000001 -0.000047 0.002005 -0.022078 -0.000873 -0.000025 14 H -0.000025 -0.000875 -0.022078 0.002003 -0.000047 0.000001 15 C 0.000002 -0.000033 0.000005 0.000023 0.001091 -0.000022 16 C 0.000028 0.000605 -0.000058 0.001721 -0.013920 0.001039 17 C 0.001040 -0.013915 0.001721 -0.000058 0.000606 0.000027 18 C -0.000022 0.001089 0.000023 0.000005 -0.000033 0.000002 19 H 0.000005 -0.000010 0.000001 -0.000005 0.000232 0.000108 20 H 0.000109 0.000232 -0.000005 0.000001 -0.000010 0.000005 21 O 0.000000 0.000000 0.000000 -0.000016 0.001329 0.000000 22 O 0.000000 0.001326 -0.000016 0.000000 0.000000 0.000000 23 O 0.000000 0.000021 0.000007 0.000007 0.000021 0.000000 13 14 15 16 17 18 1 C -0.000409 0.004197 0.000503 -0.034934 -0.042941 0.000025 2 C 0.003688 -0.046890 0.001339 -0.024283 0.086220 -0.006287 3 C -0.038983 0.384069 0.002765 -0.003436 -0.024206 -0.017959 4 C 0.384074 -0.038976 -0.017938 -0.024209 -0.003444 0.002766 5 C -0.046891 0.003689 -0.006300 0.086242 -0.024286 0.001340 6 C 0.004196 -0.000409 0.000023 -0.042943 -0.034914 0.000503 7 H 0.000001 -0.000025 0.000002 0.000028 0.001040 -0.000022 8 H -0.000047 -0.000875 -0.000033 0.000605 -0.013915 0.001089 9 H 0.002005 -0.022078 0.000005 -0.000058 0.001721 0.000023 10 H -0.022078 0.002003 0.000023 0.001721 -0.000058 0.000005 11 H -0.000873 -0.000047 0.001091 -0.013920 0.000606 -0.000033 12 H -0.000025 0.000001 -0.000022 0.001039 0.000027 0.000002 13 H 0.466642 -0.005731 0.003630 -0.007188 0.001050 -0.000188 14 H -0.005731 0.466624 -0.000187 0.001047 -0.007184 0.003643 15 C 0.003630 -0.000187 4.479984 0.097282 -0.066799 -0.088366 16 C -0.007188 0.001047 0.097282 6.003382 0.180089 -0.066811 17 C 0.001050 -0.007184 -0.066799 0.180089 6.003373 0.097287 18 C -0.000188 0.003643 -0.088366 -0.066811 0.097287 4.479968 19 H 0.000089 -0.000010 -0.024204 0.393755 -0.022456 0.002056 20 H -0.000010 0.000089 0.002056 -0.022457 0.393755 -0.024207 21 O 0.003191 -0.000010 0.554850 -0.072486 0.002667 -0.000860 22 O -0.000010 0.003208 -0.000859 0.002666 -0.072481 0.554827 23 O 0.000270 0.000258 0.195882 -0.093640 -0.093652 0.195924 19 20 21 22 23 1 C 0.000098 -0.008046 0.000002 0.000013 -0.000021 2 C 0.000933 -0.014476 0.000000 -0.000434 -0.000196 3 C -0.000010 0.000357 0.000039 -0.002293 0.000336 4 C 0.000358 -0.000010 -0.002287 0.000039 0.000335 5 C -0.014470 0.000933 -0.000437 0.000000 -0.000197 6 C -0.008045 0.000099 0.000013 0.000002 -0.000021 7 H 0.000005 0.000109 0.000000 0.000000 0.000000 8 H -0.000010 0.000232 0.000000 0.001326 0.000021 9 H 0.000001 -0.000005 0.000000 -0.000016 0.000007 10 H -0.000005 0.000001 -0.000016 0.000000 0.000007 11 H 0.000232 -0.000010 0.001329 0.000000 0.000021 12 H 0.000108 0.000005 0.000000 0.000000 0.000000 13 H 0.000089 -0.000010 0.003191 -0.000010 0.000270 14 H -0.000010 0.000089 -0.000010 0.003208 0.000258 15 C -0.024204 0.002056 0.554850 -0.000859 0.195882 16 C 0.393755 -0.022457 -0.072486 0.002666 -0.093640 17 C -0.022456 0.393755 0.002667 -0.072481 -0.093652 18 C 0.002056 -0.024207 -0.000860 0.554827 0.195924 19 H 0.379562 -0.000365 -0.000701 -0.000002 0.001067 20 H -0.000365 0.379567 -0.000002 -0.000701 0.001067 21 O -0.000701 -0.000002 8.156699 -0.000002 -0.052377 22 O -0.000002 -0.000701 -0.000002 8.156718 -0.052383 23 O 0.001067 0.001067 -0.052377 -0.052383 8.582680 Mulliken charges: 1 1 C -0.204208 2 C -0.239300 3 C -0.434910 4 C -0.434919 5 C -0.239287 6 C -0.204243 7 H 0.246546 8 H 0.269352 9 H 0.245439 10 H 0.245445 11 H 0.269372 12 H 0.246555 13 H 0.253596 14 H 0.253592 15 C 0.865272 16 C -0.361492 17 C -0.361500 18 C 0.865275 19 H 0.292012 20 H 0.292018 21 O -0.589611 22 O -0.589617 23 O -0.685390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042338 2 C 0.030052 3 C 0.064121 4 C 0.064122 5 C 0.030085 6 C 0.042312 15 C 0.865272 16 C -0.069480 17 C -0.069482 18 C 0.865275 21 O -0.589611 22 O -0.589617 23 O -0.685390 APT charges: 1 1 C -0.782907 2 C -0.468019 3 C -0.980256 4 C -0.979953 5 C -0.467919 6 C -0.782917 7 H 0.736257 8 H 0.572659 9 H 0.624461 10 H 0.624474 11 H 0.572575 12 H 0.736286 13 H 0.364275 14 H 0.364347 15 C -0.170006 16 C -0.514208 17 C -0.514289 18 C -0.169823 19 H 0.632448 20 H 0.632460 21 O 0.209745 22 O 0.209644 23 O -0.449334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046650 2 C 0.104639 3 C 0.008553 4 C 0.008796 5 C 0.104655 6 C -0.046631 15 C -0.170006 16 C 0.118240 17 C 0.118171 18 C -0.169823 21 O 0.209745 22 O 0.209644 23 O -0.449334 Electronic spatial extent (au): = 1868.2030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7898 Y= -0.0011 Z= -2.1534 Tot= 7.1231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.3217 YY= -84.6087 ZZ= -70.3876 XY= -0.0008 XZ= 1.8358 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2157 YY= -3.5027 ZZ= 10.7184 XY= -0.0008 XZ= 1.8358 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.6314 YYY= -0.0158 ZZZ= 2.4393 XYY= 33.8891 XXY= 0.0112 XXZ= -14.7737 XZZ= 0.2999 YZZ= 0.0020 YYZ= -7.3133 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.1255 YYYY= -849.9442 ZZZZ= -408.1761 XXXY= -0.0293 XXXZ= -14.6095 YYYX= 0.0021 YYYZ= 0.0017 ZZZX= -7.4060 ZZZY= -0.0079 XXYY= -383.4907 XXZZ= -248.2440 YYZZ= -185.5155 XXYZ= 0.0114 YYXZ= -0.8172 ZZXY= 0.0012 N-N= 8.206496630425D+02 E-N=-3.057822991786D+03 KE= 6.036863978928D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.157 0.004 122.241 -5.669 -0.007 73.401 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 -0.018113859 0.009275941 -0.003545242 2 6 0.014789403 -0.015682387 -0.028513224 3 6 0.013615778 -0.027710720 0.037583958 4 6 0.013660020 0.027684071 0.037589600 5 6 0.014822265 0.015706917 -0.028482562 6 6 -0.018133658 -0.009279988 -0.003556183 7 1 0.012462069 0.009790153 0.011082511 8 1 -0.006766858 0.018855977 0.002321358 9 1 0.016918059 0.006647646 -0.017827434 10 1 0.016906931 -0.006651076 -0.017845720 11 1 -0.006782026 -0.018854950 0.002316248 12 1 0.012462565 -0.009807015 0.011068589 13 1 -0.027304367 -0.005880537 -0.004677861 14 1 -0.027292055 0.005905092 -0.004680220 15 6 0.046229124 0.039145163 0.021758777 16 6 -0.012290370 0.011518754 0.001903074 17 6 -0.012306168 -0.011524257 0.001879266 18 6 0.046219345 -0.039145815 0.021762587 19 1 0.014079486 -0.013155537 0.012726943 20 1 0.014080340 0.013148713 0.012731616 21 8 -0.033275692 -0.030986587 -0.022491118 22 8 -0.033264075 0.030988115 -0.022491209 23 8 -0.040716258 0.000012324 -0.020613754 ------------------------------------------------------------------- Cartesian Forces: Max 0.046229124 RMS 0.020767481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046159316 RMS 0.009672453 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 --- -0.06837 -0.00028 0.00357 0.00641 0.00878 Eigenvalues --- 0.01528 0.01665 0.01821 0.01995 0.02126 Eigenvalues --- 0.02481 0.02941 0.03426 0.03982 0.04095 Eigenvalues --- 0.04338 0.04469 0.04533 0.04871 0.04885 Eigenvalues --- 0.05340 0.05383 0.05926 0.06104 0.07907 Eigenvalues --- 0.08551 0.09054 0.09192 0.09945 0.10346 Eigenvalues --- 0.12317 0.12752 0.13754 0.13964 0.14387 Eigenvalues --- 0.15486 0.17572 0.20483 0.21237 0.24284 Eigenvalues --- 0.26095 0.27680 0.27881 0.28227 0.28909 Eigenvalues --- 0.29288 0.30264 0.30913 0.33073 0.33545 Eigenvalues --- 0.33689 0.34004 0.34117 0.34186 0.35373 Eigenvalues --- 0.35655 0.35776 0.37700 0.41931 0.44141 Eigenvalues --- 0.47525 0.84576 0.86145 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R1 1 0.56423 0.56419 -0.16898 0.14768 -0.14320 R13 D75 D77 D1 D47 1 -0.14317 -0.12593 0.12586 -0.12330 0.12329 RFO step: Lambda0=3.125959519D-03 Lambda=-3.70249803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.07896557 RMS(Int)= 0.00264182 Iteration 2 RMS(Cart)= 0.00314879 RMS(Int)= 0.00068445 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00068443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00038 0.00000 -0.02829 -0.02767 2.60731 R2 2.63946 -0.01878 0.00000 -0.00190 -0.00166 2.63781 R3 2.07771 -0.01918 0.00000 -0.03703 -0.03703 2.04068 R4 2.81526 0.01346 0.00000 0.03782 0.03741 2.85267 R5 2.08295 -0.01977 0.00000 -0.03914 -0.03914 2.04380 R6 4.10140 -0.00691 0.00000 0.04985 0.04998 4.15138 R7 2.87636 0.01358 0.00000 0.04047 0.04085 2.91721 R8 2.12816 -0.02540 0.00000 -0.06054 -0.06054 2.06762 R9 2.12410 -0.02784 0.00000 -0.06513 -0.06513 2.05897 R10 2.81533 0.01345 0.00000 0.02924 0.02992 2.84524 R11 2.12818 -0.02540 0.00000 -0.05830 -0.05830 2.06988 R12 2.12412 -0.02784 0.00000 -0.06398 -0.06398 2.06014 R13 2.63493 -0.00035 0.00000 -0.03495 -0.03534 2.59959 R14 2.08296 -0.01977 0.00000 -0.04022 -0.04022 2.04274 R15 4.10152 -0.00691 0.00000 0.14882 0.14826 4.24978 R16 2.07771 -0.01918 0.00000 -0.03715 -0.03715 2.04057 R17 2.81222 -0.01243 0.00000 -0.01484 -0.01496 2.79726 R18 2.30647 -0.04616 0.00000 -0.04381 -0.04381 2.26266 R19 2.66379 -0.00547 0.00000 -0.01446 -0.01432 2.64947 R20 2.66475 -0.00488 0.00000 -0.04984 -0.05055 2.61420 R21 2.06467 -0.02176 0.00000 -0.04242 -0.04242 2.02225 R22 2.81222 -0.01242 0.00000 -0.01039 -0.01038 2.80184 R23 2.06467 -0.02176 0.00000 -0.04152 -0.04152 2.02315 R24 2.30646 -0.04615 0.00000 -0.04551 -0.04551 2.26094 R25 2.66381 -0.00546 0.00000 -0.02208 -0.02188 2.64193 A1 2.06154 0.00335 0.00000 0.01051 0.01050 2.07204 A2 2.10777 -0.00190 0.00000 -0.00811 -0.00840 2.09937 A3 2.10129 -0.00190 0.00000 -0.00797 -0.00832 2.09296 A4 2.08905 0.00027 0.00000 0.00699 0.00684 2.09589 A5 2.10279 -0.00021 0.00000 -0.00225 -0.00254 2.10025 A6 1.61855 0.00200 0.00000 0.00417 0.00474 1.62329 A7 2.02208 -0.00149 0.00000 -0.00408 -0.00349 2.01860 A8 1.74183 0.00075 0.00000 -0.00565 -0.00733 1.73451 A9 1.70273 0.00091 0.00000 -0.00023 0.00043 1.70316 A10 1.98123 -0.00540 0.00000 -0.00725 -0.00892 1.97232 A11 1.87297 0.00021 0.00000 -0.00797 -0.00714 1.86584 A12 1.92416 0.00169 0.00000 0.01359 0.01372 1.93788 A13 1.90515 0.00247 0.00000 -0.00239 -0.00200 1.90315 A14 1.92033 0.00354 0.00000 0.00855 0.00904 1.92937 A15 1.85503 -0.00241 0.00000 -0.00508 -0.00529 1.84974 A16 1.98125 -0.00540 0.00000 -0.01256 -0.01316 1.96809 A17 1.90515 0.00246 0.00000 0.00171 0.00221 1.90735 A18 1.92030 0.00354 0.00000 0.01827 0.01794 1.93824 A19 1.87302 0.00021 0.00000 -0.00986 -0.01018 1.86284 A20 1.92417 0.00169 0.00000 0.00270 0.00337 1.92754 A21 1.85500 -0.00241 0.00000 -0.00026 -0.00039 1.85460 A22 2.08911 0.00027 0.00000 -0.00024 -0.00047 2.08864 A23 2.02210 -0.00149 0.00000 0.00222 0.00224 2.02434 A24 1.74183 0.00075 0.00000 -0.02766 -0.02754 1.71429 A25 2.10279 -0.00021 0.00000 -0.00021 0.00004 2.10283 A26 1.61845 0.00199 0.00000 0.01568 0.01458 1.63303 A27 1.70264 0.00091 0.00000 0.00680 0.00764 1.71027 A28 2.06153 0.00335 0.00000 0.01004 0.00923 2.07076 A29 2.10130 -0.00190 0.00000 -0.00865 -0.00834 2.09296 A30 2.10777 -0.00190 0.00000 -0.00346 -0.00308 2.10468 A31 2.35356 -0.01694 0.00000 -0.04081 -0.04059 2.31297 A32 1.90328 -0.01442 0.00000 -0.02659 -0.02715 1.87613 A33 2.02634 0.03136 0.00000 0.06744 0.06764 2.09398 A34 1.73811 -0.00309 0.00000 -0.00146 -0.00119 1.73692 A35 1.87511 0.00070 0.00000 0.00188 -0.00036 1.87476 A36 1.56428 0.00333 0.00000 -0.02948 -0.02802 1.53626 A37 1.86727 0.00569 0.00000 0.01058 0.01071 1.87797 A38 2.10155 -0.00241 0.00000 0.00327 0.00299 2.10454 A39 2.19879 -0.00423 0.00000 0.00195 0.00171 2.20051 A40 1.87521 0.00070 0.00000 -0.00023 -0.00260 1.87261 A41 1.73828 -0.00309 0.00000 -0.04714 -0.04482 1.69347 A42 1.56414 0.00333 0.00000 0.03590 0.03616 1.60029 A43 1.86726 0.00568 0.00000 0.01685 0.01591 1.88317 A44 2.19878 -0.00423 0.00000 -0.00508 -0.00431 2.19446 A45 2.10152 -0.00240 0.00000 -0.01025 -0.01005 2.09147 A46 2.35360 -0.01695 0.00000 -0.04407 -0.04393 2.30966 A47 1.90328 -0.01441 0.00000 -0.03068 -0.03106 1.87222 A48 2.02631 0.03137 0.00000 0.07479 0.07489 2.10120 A49 1.88354 0.01740 0.00000 0.02940 0.02915 1.91269 D1 0.59968 0.00498 0.00000 -0.00076 -0.00111 0.59857 D2 -2.94918 0.00062 0.00000 0.00017 0.00039 -2.94880 D3 -1.19643 0.00287 0.00000 0.00208 0.00336 -1.19307 D4 -2.71108 0.00183 0.00000 -0.03861 -0.03925 -2.75032 D5 0.02325 -0.00253 0.00000 -0.03768 -0.03775 -0.01450 D6 1.77600 -0.00028 0.00000 -0.03577 -0.03478 1.74122 D7 0.00008 0.00000 0.00000 -0.03448 -0.03452 -0.03444 D8 2.97320 -0.00314 0.00000 -0.04851 -0.04882 2.92438 D9 -2.97301 0.00314 0.00000 0.00324 0.00350 -2.96951 D10 0.00011 0.00000 0.00000 -0.01078 -0.01080 -0.01069 D11 -0.57404 -0.00203 0.00000 0.06912 0.06910 -0.50494 D12 1.53254 -0.00215 0.00000 0.05610 0.05634 1.58888 D13 -2.73751 -0.00401 0.00000 0.05271 0.05316 -2.68435 D14 2.95663 0.00186 0.00000 0.06796 0.06760 3.02424 D15 -1.21997 0.00175 0.00000 0.05495 0.05485 -1.16513 D16 0.79316 -0.00012 0.00000 0.05156 0.05166 0.84483 D17 1.15164 0.00085 0.00000 0.07247 0.07204 1.22368 D18 -3.02496 0.00073 0.00000 0.05946 0.05928 -2.96568 D19 -1.01183 -0.00113 0.00000 0.05606 0.05610 -0.95573 D20 1.03583 -0.00455 0.00000 0.07377 0.07451 1.11034 D21 2.97885 0.00061 0.00000 0.07308 0.07344 3.05229 D22 -1.19576 -0.00148 0.00000 0.06518 0.06514 -1.13062 D23 -1.07193 -0.00540 0.00000 0.06654 0.06759 -1.00434 D24 0.87109 -0.00024 0.00000 0.06584 0.06652 0.93761 D25 2.97966 -0.00234 0.00000 0.05794 0.05822 3.03788 D26 -3.13132 -0.00427 0.00000 0.07222 0.07286 -3.05845 D27 -1.18830 0.00089 0.00000 0.07153 0.07179 -1.11650 D28 0.92027 -0.00121 0.00000 0.06363 0.06350 0.98377 D29 0.00031 0.00000 0.00000 -0.08316 -0.08236 -0.08205 D30 2.08872 -0.00151 0.00000 -0.10262 -0.10206 1.98666 D31 -2.16524 -0.00099 0.00000 -0.09159 -0.09087 -2.25611 D32 -2.08804 0.00151 0.00000 -0.06669 -0.06631 -2.15434 D33 0.00038 0.00000 0.00000 -0.08614 -0.08601 -0.08563 D34 2.02960 0.00052 0.00000 -0.07511 -0.07482 1.95478 D35 2.16586 0.00099 0.00000 -0.06402 -0.06388 2.10198 D36 -2.02891 -0.00052 0.00000 -0.08348 -0.08358 -2.11250 D37 0.00031 0.00000 0.00000 -0.07245 -0.07239 -0.07208 D38 0.57359 0.00203 0.00000 0.05005 0.05023 0.62382 D39 -2.95687 -0.00187 0.00000 0.05476 0.05515 -2.90172 D40 -1.15198 -0.00085 0.00000 0.04831 0.04974 -1.10224 D41 -1.53302 0.00214 0.00000 0.06252 0.06231 -1.47071 D42 1.21971 -0.00175 0.00000 0.06723 0.06723 1.28693 D43 3.02459 -0.00073 0.00000 0.06078 0.06182 3.08641 D44 2.73704 0.00401 0.00000 0.06692 0.06668 2.80372 D45 -0.79342 0.00012 0.00000 0.07162 0.07160 -0.72182 D46 1.01147 0.00113 0.00000 0.06518 0.06620 1.07766 D47 -0.59963 -0.00498 0.00000 0.00600 0.00582 -0.59380 D48 2.71109 -0.00182 0.00000 0.02059 0.02074 2.73183 D49 2.94900 -0.00062 0.00000 0.00053 0.00020 2.94920 D50 -0.02347 0.00253 0.00000 0.01512 0.01512 -0.00835 D51 1.19642 -0.00287 0.00000 -0.01692 -0.01766 1.17876 D52 -1.77605 0.00029 0.00000 -0.00233 -0.00274 -1.77879 D53 -0.87158 0.00024 0.00000 0.09150 0.09157 -0.78001 D54 1.07134 0.00541 0.00000 0.10303 0.10267 1.17401 D55 -2.98020 0.00234 0.00000 0.09399 0.09377 -2.88643 D56 -2.97938 -0.00061 0.00000 0.09253 0.09324 -2.88613 D57 -1.03645 0.00456 0.00000 0.10406 0.10434 -0.93211 D58 1.19519 0.00148 0.00000 0.09502 0.09544 1.29063 D59 1.18780 -0.00089 0.00000 0.08893 0.08926 1.27706 D60 3.13072 0.00428 0.00000 0.10046 0.10036 -3.05211 D61 -0.92082 0.00121 0.00000 0.09142 0.09145 -0.82936 D62 -1.20538 0.00149 0.00000 0.05444 0.05269 -1.15269 D63 3.12871 0.00023 0.00000 0.04977 0.05029 -3.10418 D64 0.45701 0.00301 0.00000 0.01948 0.01955 0.47656 D65 1.93911 -0.00098 0.00000 0.03598 0.03364 1.97275 D66 -0.00999 -0.00224 0.00000 0.03131 0.03124 0.02125 D67 -2.68169 0.00054 0.00000 0.00102 0.00050 -2.68119 D68 0.01611 0.00381 0.00000 0.00731 0.00757 0.02368 D69 -3.12319 0.00193 0.00000 -0.00710 -0.00846 -3.13166 D70 0.00035 0.00000 0.00000 -0.10422 -0.10304 -0.10270 D71 -1.85287 0.00084 0.00000 -0.05809 -0.05806 -1.91093 D72 1.79242 0.00294 0.00000 -0.05921 -0.05919 1.73323 D73 1.85333 -0.00083 0.00000 -0.10070 -0.10006 1.75327 D74 0.00011 0.00000 0.00000 -0.05457 -0.05508 -0.05496 D75 -2.63778 0.00210 0.00000 -0.05568 -0.05621 -2.69399 D76 -1.79185 -0.00294 0.00000 -0.06756 -0.06649 -1.85833 D77 2.63812 -0.00210 0.00000 -0.02143 -0.02151 2.61662 D78 0.00023 0.00000 0.00000 -0.02255 -0.02263 -0.02240 D79 1.20503 -0.00149 0.00000 0.05492 0.05683 1.26186 D80 -1.93947 0.00099 0.00000 0.07477 0.07627 -1.86320 D81 -3.12889 -0.00023 0.00000 0.04112 0.04080 -3.08810 D82 0.00979 0.00224 0.00000 0.06096 0.06024 0.07003 D83 -0.45729 -0.00301 0.00000 0.04333 0.04321 -0.41409 D84 2.68139 -0.00054 0.00000 0.06317 0.06265 2.74404 D85 -0.01604 -0.00381 0.00000 -0.04141 -0.04069 -0.05673 D86 3.12326 -0.00193 0.00000 -0.02593 -0.02422 3.09903 Item Value Threshold Converged? Maximum Force 0.046159 0.000450 NO RMS Force 0.009672 0.000300 NO Maximum Displacement 0.349957 0.001800 NO RMS Displacement 0.078759 0.001200 NO Predicted change in Energy=-1.723849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297790 -0.713496 -0.623420 2 6 0 -1.344116 -1.338542 0.153415 3 6 0 -0.897120 -0.712593 1.452326 4 6 0 -1.003431 0.827459 1.447915 5 6 0 -1.422877 1.378632 0.111045 6 6 0 -2.323453 0.681637 -0.660678 7 1 0 -2.880175 -1.282047 -1.333155 8 1 0 -1.182018 -2.404364 0.067024 9 1 0 -1.544975 -1.112899 2.237930 10 1 0 -1.764980 1.139542 2.170688 11 1 0 -1.293483 2.443295 -0.024032 12 1 0 -2.917832 1.189665 -1.405419 13 1 0 -0.068819 1.285464 1.772292 14 1 0 0.114454 -1.025304 1.709367 15 6 0 1.437459 1.069795 -0.158505 16 6 0 0.350525 0.693262 -1.090128 17 6 0 0.305372 -0.688338 -1.143667 18 6 0 1.411488 -1.213135 -0.307367 19 1 0 0.039319 1.364415 -1.863357 20 1 0 -0.066300 -1.270546 -1.961647 21 8 0 1.835069 2.128173 0.235682 22 8 0 1.798195 -2.323761 -0.087290 23 8 0 2.031017 -0.115625 0.297770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379728 0.000000 3 C 2.504117 1.509566 0.000000 4 C 2.887964 2.546243 1.543723 0.000000 5 C 2.383676 2.718645 2.539425 1.505639 0.000000 6 C 1.395866 2.388089 2.905700 2.491964 1.375644 7 H 1.079882 2.138354 3.466366 3.963146 3.359857 8 H 2.140255 1.081534 2.205067 3.519010 3.790911 9 H 2.985561 2.106291 1.094136 2.163881 3.278151 10 H 3.394802 3.222952 2.167863 1.095332 2.101506 11 H 3.366486 3.786336 3.506617 2.204923 1.080970 12 H 2.148953 3.361306 3.983538 3.455088 2.137816 13 H 3.834526 3.336548 2.186480 1.090179 2.145203 14 H 3.370169 2.155581 1.089559 2.179622 3.270615 15 C 4.165136 3.692497 3.349917 2.932108 2.889561 16 C 3.034857 2.923428 3.161823 2.879734 2.248889 17 C 2.654758 2.196815 2.861076 3.275195 2.972122 18 C 3.756098 2.796677 2.945630 3.616196 3.863412 19 H 3.364110 3.645166 4.023013 3.512858 2.456925 20 H 2.660959 2.472029 3.557638 4.111563 3.626912 21 O 5.088582 4.704476 4.124928 3.349396 3.345379 22 O 4.433675 3.301925 3.497285 4.487332 4.911451 23 O 4.465939 3.592755 3.203647 3.379366 3.767898 6 7 8 9 10 6 C 0.000000 7 H 2.149004 0.000000 8 H 3.369841 2.470593 0.000000 9 H 3.496901 3.816283 2.551951 0.000000 10 H 2.922021 4.402802 4.162273 2.264159 0.000000 11 H 2.137661 4.255533 4.849795 4.222112 2.595934 12 H 1.079823 2.473056 4.254196 4.523331 3.757675 13 H 3.371547 4.913211 4.214497 2.854471 1.748421 14 H 3.804491 4.276758 2.505981 1.743777 2.903730 15 C 3.814093 5.054990 4.356869 4.404766 3.960507 16 C 2.708269 3.794513 3.644582 4.234514 3.912473 17 C 3.003470 3.245937 2.573490 3.878045 4.314215 18 C 4.202949 4.413090 2.878450 3.902468 4.665383 19 H 2.737757 3.975968 4.407010 5.046546 4.424882 20 H 3.255499 2.883232 2.577960 4.455085 5.076439 21 O 4.493244 6.026971 5.447491 5.092960 4.204996 22 O 5.133144 4.952221 2.985294 4.248484 5.457943 23 O 4.529422 5.304740 3.951603 4.188854 4.415071 11 12 13 14 15 11 H 0.000000 12 H 2.473524 0.000000 13 H 2.463159 4.268946 0.000000 14 H 4.125304 4.878805 2.318879 0.000000 15 C 3.059842 4.531856 2.458325 3.103019 0.000000 16 C 2.627154 3.320840 2.952965 3.293383 1.480244 17 C 3.690128 3.739579 3.541007 2.879201 2.311535 18 C 4.557042 5.071704 3.572015 2.405160 2.287925 19 H 2.514649 2.997497 3.638113 4.298925 2.224436 20 H 4.364967 3.807002 4.524985 3.683634 3.315087 21 O 3.155090 5.115083 2.587685 3.882870 1.197348 22 O 5.682191 6.026818 4.468813 2.783694 3.413418 23 O 4.207604 5.394047 2.923452 2.548202 1.402040 16 17 18 19 20 16 C 0.000000 17 C 1.383374 0.000000 18 C 2.317910 1.482668 0.000000 19 H 1.070130 2.191468 3.308733 0.000000 20 H 2.188568 1.070606 2.218963 2.638908 0.000000 21 O 2.453694 3.489314 3.411549 2.866009 4.471549 22 O 3.493402 2.453378 1.196439 4.455412 2.845842 23 O 2.324782 2.320257 1.398047 3.290569 3.292043 21 22 23 21 O 0.000000 22 O 4.463786 0.000000 23 O 2.253193 2.253518 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202464 0.958730 -0.572437 2 6 0 1.204220 1.418583 0.261645 3 6 0 0.837029 0.641274 1.502511 4 6 0 1.089955 -0.875042 1.361455 5 6 0 1.541690 -1.264177 -0.021100 6 6 0 2.360817 -0.418802 -0.732976 7 1 0 2.718016 1.640657 -1.232230 8 1 0 0.939837 2.467267 0.270642 9 1 0 1.454429 1.031928 2.316968 10 1 0 1.887728 -1.174262 2.049769 11 1 0 1.512781 -2.320444 -0.249047 12 1 0 2.990705 -0.800078 -1.522842 13 1 0 0.207946 -1.447620 1.649042 14 1 0 -0.196160 0.831324 1.791544 15 6 0 -1.338511 -1.210145 -0.247122 16 6 0 -0.305475 -0.650557 -1.147579 17 6 0 -0.393300 0.728324 -1.079052 18 6 0 -1.532875 1.068885 -0.193790 19 1 0 0.057758 -1.218378 -1.978734 20 1 0 -0.090274 1.412945 -1.844341 21 8 0 -1.627690 -2.332324 0.054096 22 8 0 -2.020877 2.113536 0.125623 23 8 0 -2.036290 -0.131935 0.315269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145022 0.8936917 0.6821424 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8835133848 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998579 -0.033645 -0.004014 -0.041129 Ang= -6.11 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601218956 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0022 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 -0.007727172 0.002848507 0.001371485 2 6 0.005576395 -0.004437712 -0.010446918 3 6 0.006156525 -0.008153661 0.011413002 4 6 0.003942223 0.009292159 0.011504631 5 6 0.007085809 0.004405433 -0.010408329 6 6 -0.008633686 -0.003823443 0.001357618 7 1 0.004359071 0.002904122 0.002142729 8 1 -0.003025177 0.005034306 0.000700390 9 1 0.003243062 0.002150942 -0.005198647 10 1 0.004286838 -0.001930677 -0.004906795 11 1 -0.002953162 -0.004973709 0.000826152 12 1 0.004556348 -0.002682350 0.002212598 13 1 -0.007121122 -0.001906104 -0.001169355 14 1 -0.007474929 0.000745966 -0.000673906 15 6 0.014273150 0.007925734 0.006644873 16 6 -0.005385195 0.004388728 0.000748489 17 6 -0.004117967 -0.004229279 -0.000599507 18 6 0.013233887 -0.008559705 0.005597878 19 1 0.004412906 -0.002923787 0.003499044 20 1 0.004971242 0.002629575 0.003333425 21 8 -0.007902153 -0.004935871 -0.007032365 22 8 -0.007994200 0.005505859 -0.005742924 23 8 -0.013762694 0.000724966 -0.005173569 ------------------------------------------------------------------- Cartesian Forces: Max 0.014273150 RMS 0.006067319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010306043 RMS 0.002662460 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 --- -0.06797 -0.00191 0.00359 0.00642 0.00879 Eigenvalues --- 0.01530 0.01666 0.01820 0.01999 0.02126 Eigenvalues --- 0.02481 0.02941 0.03424 0.03982 0.04094 Eigenvalues --- 0.04337 0.04467 0.04546 0.04867 0.04884 Eigenvalues --- 0.05338 0.05380 0.05924 0.06104 0.07898 Eigenvalues --- 0.08539 0.09050 0.09192 0.09943 0.10337 Eigenvalues --- 0.12316 0.12745 0.13749 0.13956 0.14386 Eigenvalues --- 0.15479 0.17563 0.20468 0.21215 0.24301 Eigenvalues --- 0.26091 0.27736 0.27878 0.28294 0.28904 Eigenvalues --- 0.29319 0.30375 0.30892 0.33109 0.33572 Eigenvalues --- 0.33689 0.34042 0.34116 0.34180 0.35370 Eigenvalues --- 0.35710 0.35775 0.37662 0.41918 0.44158 Eigenvalues --- 0.47509 0.84576 0.86470 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R13 1 0.56669 0.56271 -0.16686 0.14739 -0.14369 R1 D77 D1 D75 D47 1 -0.14094 0.12676 -0.12481 -0.12435 0.12325 RFO step: Lambda0=3.844688970D-04 Lambda=-4.78342356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09940724 RMS(Int)= 0.00368185 Iteration 2 RMS(Cart)= 0.00470149 RMS(Int)= 0.00095330 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00095328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60731 0.00030 0.00000 -0.02084 -0.02106 2.58625 R2 2.63781 -0.00560 0.00000 0.00049 0.00093 2.63873 R3 2.04068 -0.00529 0.00000 -0.01598 -0.01598 2.02470 R4 2.85267 0.00507 0.00000 0.01199 0.01234 2.86500 R5 2.04380 -0.00547 0.00000 -0.01803 -0.01803 2.02578 R6 4.15138 -0.00116 0.00000 0.11360 0.11304 4.26442 R7 2.91721 0.00495 0.00000 0.02179 0.02220 2.93941 R8 2.06762 -0.00644 0.00000 -0.02528 -0.02528 2.04234 R9 2.05897 -0.00731 0.00000 -0.02946 -0.02946 2.02951 R10 2.84524 0.00508 0.00000 0.02211 0.02207 2.86732 R11 2.06988 -0.00677 0.00000 -0.02852 -0.02852 2.04136 R12 2.06014 -0.00725 0.00000 -0.03096 -0.03096 2.02918 R13 2.59959 0.00124 0.00000 -0.01073 -0.01009 2.58950 R14 2.04274 -0.00536 0.00000 -0.01657 -0.01657 2.02617 R15 4.24978 -0.00173 0.00000 -0.01713 -0.01709 4.23269 R16 2.04057 -0.00530 0.00000 -0.01583 -0.01583 2.02474 R17 2.79726 -0.00259 0.00000 0.00011 -0.00025 2.79701 R18 2.26266 -0.00930 0.00000 -0.01762 -0.01762 2.24504 R19 2.64947 -0.00110 0.00000 -0.01578 -0.01569 2.63378 R20 2.61420 0.00019 0.00000 -0.02090 -0.02204 2.59216 R21 2.02225 -0.00565 0.00000 -0.01697 -0.01697 2.00529 R22 2.80184 -0.00286 0.00000 -0.00647 -0.00630 2.79553 R23 2.02315 -0.00570 0.00000 -0.01818 -0.01818 2.00497 R24 2.26094 -0.00875 0.00000 -0.01517 -0.01517 2.24577 R25 2.64193 -0.00084 0.00000 -0.00596 -0.00555 2.63638 A1 2.07204 0.00110 0.00000 0.00420 0.00321 2.07526 A2 2.09937 -0.00076 0.00000 -0.00190 -0.00158 2.09779 A3 2.09296 -0.00063 0.00000 -0.00745 -0.00726 2.08570 A4 2.09589 -0.00004 0.00000 -0.00623 -0.00663 2.08925 A5 2.10025 -0.00021 0.00000 -0.00402 -0.00391 2.09634 A6 1.62329 0.00125 0.00000 0.01977 0.01871 1.64201 A7 2.01860 -0.00041 0.00000 0.00483 0.00515 2.02375 A8 1.73451 -0.00005 0.00000 -0.01684 -0.01734 1.71717 A9 1.70316 0.00047 0.00000 0.01009 0.01139 1.71454 A10 1.97232 -0.00166 0.00000 -0.00605 -0.00782 1.96450 A11 1.86584 -0.00024 0.00000 -0.01345 -0.01335 1.85249 A12 1.93788 0.00062 0.00000 0.00154 0.00240 1.94028 A13 1.90315 0.00068 0.00000 -0.00560 -0.00477 1.89838 A14 1.92937 0.00116 0.00000 0.01656 0.01658 1.94595 A15 1.84974 -0.00053 0.00000 0.00652 0.00627 1.85601 A16 1.96809 -0.00166 0.00000 -0.00023 -0.00237 1.96572 A17 1.90735 0.00051 0.00000 -0.01149 -0.01077 1.89658 A18 1.93824 0.00112 0.00000 0.00451 0.00487 1.94311 A19 1.86284 -0.00014 0.00000 -0.00957 -0.00879 1.85405 A20 1.92754 0.00074 0.00000 0.01575 0.01615 1.94370 A21 1.85460 -0.00055 0.00000 0.00000 -0.00026 1.85434 A22 2.08864 -0.00040 0.00000 0.00319 0.00293 2.09157 A23 2.02434 -0.00025 0.00000 -0.00247 -0.00197 2.02238 A24 1.71429 0.00015 0.00000 0.01054 0.00880 1.72309 A25 2.10283 -0.00004 0.00000 -0.00729 -0.00752 2.09531 A26 1.63303 0.00121 0.00000 0.00607 0.00614 1.63917 A27 1.71027 0.00038 0.00000 0.00036 0.00151 1.71178 A28 2.07076 0.00111 0.00000 0.00579 0.00525 2.07601 A29 2.09296 -0.00067 0.00000 -0.00698 -0.00762 2.08533 A30 2.10468 -0.00071 0.00000 -0.00847 -0.00897 2.09572 A31 2.31297 -0.00570 0.00000 -0.02433 -0.02353 2.28944 A32 1.87613 -0.00458 0.00000 -0.01333 -0.01498 1.86116 A33 2.09398 0.01027 0.00000 0.03747 0.03820 2.13218 A34 1.73692 -0.00083 0.00000 -0.05582 -0.05321 1.68371 A35 1.87476 0.00009 0.00000 0.00407 0.00014 1.87489 A36 1.53626 0.00125 0.00000 0.04948 0.05024 1.58650 A37 1.87797 0.00167 0.00000 0.00948 0.00817 1.88614 A38 2.10454 -0.00093 0.00000 -0.01624 -0.01550 2.08904 A39 2.20051 -0.00114 0.00000 0.00300 0.00367 2.20418 A40 1.87261 0.00014 0.00000 0.00707 0.00322 1.87583 A41 1.69347 -0.00095 0.00000 0.00136 0.00288 1.69634 A42 1.60029 0.00122 0.00000 -0.03529 -0.03346 1.56683 A43 1.88317 0.00160 0.00000 0.00185 0.00144 1.88461 A44 2.19446 -0.00114 0.00000 0.01081 0.01132 2.20578 A45 2.09147 -0.00079 0.00000 0.00227 0.00194 2.09341 A46 2.30966 -0.00580 0.00000 -0.01977 -0.01935 2.29031 A47 1.87222 -0.00452 0.00000 -0.00862 -0.00950 1.86272 A48 2.10120 0.01031 0.00000 0.02820 0.02856 2.12975 A49 1.91269 0.00576 0.00000 0.01209 0.01104 1.92373 D1 0.59857 0.00193 0.00000 0.00651 0.00661 0.60518 D2 -2.94880 -0.00003 0.00000 -0.00773 -0.00711 -2.95590 D3 -1.19307 0.00124 0.00000 0.01539 0.01687 -1.17620 D4 -2.75032 0.00030 0.00000 -0.02239 -0.02288 -2.77320 D5 -0.01450 -0.00166 0.00000 -0.03663 -0.03660 -0.05110 D6 1.74122 -0.00039 0.00000 -0.01351 -0.01262 1.72860 D7 -0.03444 0.00007 0.00000 0.04585 0.04587 0.01143 D8 2.92438 -0.00166 0.00000 -0.01418 -0.01465 2.90973 D9 -2.96951 0.00171 0.00000 0.07398 0.07447 -2.89504 D10 -0.01069 -0.00002 0.00000 0.01395 0.01395 0.00326 D11 -0.50494 -0.00105 0.00000 -0.08518 -0.08530 -0.59024 D12 1.58888 -0.00135 0.00000 -0.10467 -0.10434 1.48454 D13 -2.68435 -0.00180 0.00000 -0.10376 -0.10323 -2.78758 D14 3.02424 0.00079 0.00000 -0.06974 -0.07024 2.95399 D15 -1.16513 0.00048 0.00000 -0.08923 -0.08928 -1.25441 D16 0.84483 0.00004 0.00000 -0.08832 -0.08818 0.75665 D17 1.22368 0.00039 0.00000 -0.07370 -0.07543 1.14825 D18 -2.96568 0.00008 0.00000 -0.09319 -0.09447 -3.06016 D19 -0.95573 -0.00036 0.00000 -0.09227 -0.09336 -1.04910 D20 1.11034 -0.00159 0.00000 -0.12735 -0.12733 0.98301 D21 3.05229 -0.00020 0.00000 -0.12304 -0.12385 2.92844 D22 -1.13062 -0.00091 0.00000 -0.12625 -0.12672 -1.25734 D23 -1.00434 -0.00182 0.00000 -0.12269 -0.12176 -1.12610 D24 0.93761 -0.00043 0.00000 -0.11838 -0.11827 0.81934 D25 3.03788 -0.00113 0.00000 -0.12159 -0.12114 2.91674 D26 -3.05845 -0.00150 0.00000 -0.12631 -0.12581 3.09893 D27 -1.11650 -0.00011 0.00000 -0.12200 -0.12232 -1.23883 D28 0.98377 -0.00082 0.00000 -0.12521 -0.12519 0.85858 D29 -0.08205 0.00008 0.00000 0.10981 0.10929 0.02724 D30 1.98666 -0.00080 0.00000 0.09001 0.08984 2.07650 D31 -2.25611 -0.00050 0.00000 0.08566 0.08580 -2.17030 D32 -2.15434 0.00096 0.00000 0.13424 0.13383 -2.02052 D33 -0.08563 0.00008 0.00000 0.11444 0.11438 0.02875 D34 1.95478 0.00038 0.00000 0.11009 0.11034 2.06513 D35 2.10198 0.00055 0.00000 0.12023 0.11953 2.22151 D36 -2.11250 -0.00033 0.00000 0.10044 0.10008 -2.01241 D37 -0.07208 -0.00004 0.00000 0.09609 0.09605 0.02397 D38 0.62382 0.00095 0.00000 -0.07349 -0.07344 0.55038 D39 -2.90172 -0.00092 0.00000 -0.09309 -0.09260 -2.99432 D40 -1.10224 -0.00047 0.00000 -0.08769 -0.08670 -1.18893 D41 -1.47071 0.00140 0.00000 -0.05288 -0.05317 -1.52389 D42 1.28693 -0.00047 0.00000 -0.07247 -0.07233 1.21460 D43 3.08641 -0.00003 0.00000 -0.06708 -0.06643 3.01998 D44 2.80372 0.00175 0.00000 -0.05557 -0.05612 2.74761 D45 -0.72182 -0.00012 0.00000 -0.07516 -0.07528 -0.79709 D46 1.07766 0.00033 0.00000 -0.06976 -0.06937 1.00829 D47 -0.59380 -0.00199 0.00000 -0.01298 -0.01276 -0.60656 D48 2.73183 -0.00025 0.00000 0.04729 0.04797 2.77980 D49 2.94920 0.00002 0.00000 0.00630 0.00584 2.95504 D50 -0.00835 0.00176 0.00000 0.06657 0.06658 0.05823 D51 1.17876 -0.00116 0.00000 0.00348 0.00174 1.18050 D52 -1.77879 0.00058 0.00000 0.06375 0.06247 -1.71632 D53 -0.78001 0.00020 0.00000 -0.09035 -0.09080 -0.87081 D54 1.17401 0.00172 0.00000 -0.10139 -0.10283 1.07118 D55 -2.88643 0.00098 0.00000 -0.07917 -0.07921 -2.96564 D56 -2.88613 0.00034 0.00000 -0.09651 -0.09656 -2.98270 D57 -0.93211 0.00186 0.00000 -0.10756 -0.10859 -1.04070 D58 1.29063 0.00112 0.00000 -0.08534 -0.08497 1.20566 D59 1.27706 0.00007 0.00000 -0.09035 -0.09038 1.18668 D60 -3.05211 0.00159 0.00000 -0.10140 -0.10241 3.12867 D61 -0.82936 0.00085 0.00000 -0.07918 -0.07878 -0.90815 D62 -1.15269 0.00007 0.00000 -0.10077 -0.10342 -1.25611 D63 -3.10418 -0.00020 0.00000 -0.08532 -0.08454 3.09446 D64 0.47656 0.00086 0.00000 -0.07931 -0.07892 0.39764 D65 1.97275 -0.00117 0.00000 -0.11569 -0.11838 1.85437 D66 0.02125 -0.00144 0.00000 -0.10024 -0.09950 -0.07825 D67 -2.68119 -0.00038 0.00000 -0.09423 -0.09388 -2.77507 D68 0.02368 0.00209 0.00000 0.08697 0.08589 0.10957 D69 -3.13166 0.00088 0.00000 0.07367 0.07197 -3.05969 D70 -0.10270 0.00003 0.00000 0.13637 0.13581 0.03311 D71 -1.91093 0.00040 0.00000 0.13122 0.13067 -1.78026 D72 1.73323 0.00119 0.00000 0.10068 0.09949 1.83272 D73 1.75327 -0.00017 0.00000 0.07900 0.07922 1.83249 D74 -0.05496 0.00020 0.00000 0.07385 0.07409 0.01912 D75 -2.69399 0.00099 0.00000 0.04330 0.04290 -2.65108 D76 -1.85833 -0.00117 0.00000 0.06651 0.06707 -1.79126 D77 2.61662 -0.00080 0.00000 0.06136 0.06194 2.67855 D78 -0.02240 -0.00001 0.00000 0.03082 0.03075 0.00835 D79 1.26186 -0.00022 0.00000 -0.04515 -0.04257 1.21929 D80 -1.86320 0.00058 0.00000 -0.03152 -0.02837 -1.89157 D81 -3.08810 -0.00004 0.00000 -0.03651 -0.03757 -3.12567 D82 0.07003 0.00077 0.00000 -0.02287 -0.02338 0.04666 D83 -0.41409 -0.00095 0.00000 -0.00518 -0.00556 -0.41964 D84 2.74404 -0.00014 0.00000 0.00846 0.00864 2.75268 D85 -0.05673 -0.00184 0.00000 -0.04195 -0.04157 -0.09829 D86 3.09903 -0.00099 0.00000 -0.02977 -0.02847 3.07056 Item Value Threshold Converged? Maximum Force 0.010306 0.000450 NO RMS Force 0.002662 0.000300 NO Maximum Displacement 0.445502 0.001800 NO RMS Displacement 0.099186 0.001200 NO Predicted change in Energy=-3.377364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323034 -0.693351 -0.626811 2 6 0 -1.397601 -1.367208 0.123198 3 6 0 -0.951205 -0.797338 1.455309 4 6 0 -0.916327 0.757738 1.457472 5 6 0 -1.372821 1.353729 0.138887 6 6 0 -2.315129 0.702922 -0.613606 7 1 0 -2.892177 -1.210736 -1.372693 8 1 0 -1.272010 -2.424614 -0.000456 9 1 0 -1.677802 -1.129886 2.182982 10 1 0 -1.606245 1.117995 2.206570 11 1 0 -1.237405 2.411950 0.031897 12 1 0 -2.880843 1.240395 -1.347834 13 1 0 0.052145 1.126342 1.738958 14 1 0 -0.008231 -1.212528 1.758344 15 6 0 1.414098 1.167755 -0.252529 16 6 0 0.336433 0.686244 -1.145567 17 6 0 0.351371 -0.685289 -1.129194 18 6 0 1.421599 -1.119310 -0.204713 19 1 0 -0.000180 1.301220 -1.942147 20 1 0 0.035481 -1.327503 -1.912434 21 8 0 1.788083 2.266756 -0.000067 22 8 0 1.797893 -2.203505 0.103905 23 8 0 1.969436 0.038911 0.347313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368584 0.000000 3 C 2.495586 1.516094 0.000000 4 C 2.903225 2.554859 1.555469 0.000000 5 C 2.383219 2.721095 2.556915 1.517319 0.000000 6 C 1.396358 2.381213 2.896805 2.499803 1.370307 7 H 1.071425 2.120361 3.454832 3.973501 3.342124 8 H 2.119963 1.071994 2.206851 3.518441 3.782255 9 H 2.915789 2.092258 1.080759 2.160865 3.231050 10 H 3.438430 3.249646 2.159160 1.080241 2.094127 11 H 3.354904 3.783654 3.522434 2.207209 1.072202 12 H 2.137849 3.341188 3.966544 3.458615 2.120687 13 H 3.814397 3.306091 2.188084 1.073798 2.154637 14 H 3.364048 2.151273 1.073970 2.190231 3.327224 15 C 4.191653 3.804321 3.517521 2.919434 2.820410 16 C 3.040585 2.972088 3.259384 2.889694 2.239845 17 C 2.721194 2.256636 2.896362 3.221835 2.956089 18 C 3.792346 2.849012 2.913681 3.428128 3.747368 19 H 3.332277 3.652252 4.105009 3.562598 2.493512 20 H 2.759995 2.489799 3.549129 4.075590 3.657900 21 O 5.104539 4.834198 4.360102 3.422774 3.293059 22 O 4.449331 3.303172 3.370628 4.238878 4.765350 23 O 4.462110 3.655727 3.233745 3.174396 3.597620 6 7 8 9 10 6 C 0.000000 7 H 2.138056 0.000000 8 H 3.353436 2.445706 0.000000 9 H 3.403862 3.758200 2.570679 0.000000 10 H 2.937379 4.459566 4.187213 2.249143 0.000000 11 H 2.121071 4.223151 4.836796 4.167220 2.557257 12 H 1.071447 2.451283 4.223277 4.419525 3.778011 13 H 3.364199 4.879892 4.169920 2.877576 1.723076 14 H 3.823202 4.256823 2.481867 1.724707 2.861100 15 C 3.775392 5.045393 4.492641 4.557490 3.895140 16 C 2.704449 3.751539 3.684536 4.293567 3.898363 17 C 3.050113 3.294844 2.633375 3.909696 4.267483 18 C 4.177423 4.470034 3.000178 3.912478 4.470756 19 H 2.735319 3.872705 4.389710 5.073596 4.452512 20 H 3.366742 2.979285 2.562976 4.443740 5.063785 21 O 4.433775 5.990149 5.601171 5.321207 4.208368 22 O 5.087150 5.016243 3.079624 4.189949 5.200165 23 O 4.440921 5.306159 4.086180 4.247130 4.172140 11 12 13 14 15 11 H 0.000000 12 H 2.444809 0.000000 13 H 2.495953 4.259544 0.000000 14 H 4.198611 4.890508 2.339730 0.000000 15 C 2.942684 4.433000 2.413017 3.425256 0.000000 16 C 2.615617 3.270911 2.931722 3.486665 1.480112 17 C 3.669500 3.768723 3.405560 2.957223 2.309047 18 C 4.426746 5.038446 3.270507 2.430369 2.287576 19 H 2.580949 2.941960 3.685628 4.473547 2.207443 20 H 4.402746 3.926554 4.399352 3.672838 3.298814 21 O 3.029138 4.966766 2.708917 4.292339 1.188026 22 O 5.524549 5.988202 4.099868 2.642212 3.411705 23 O 4.001828 5.276580 2.606758 2.732815 1.393736 16 17 18 19 20 16 C 0.000000 17 C 1.371712 0.000000 18 C 2.307123 1.479333 0.000000 19 H 1.061152 2.175017 3.301378 0.000000 20 H 2.175737 1.060985 2.209294 2.629132 0.000000 21 O 2.432586 3.471835 3.411983 2.811017 4.432545 22 O 3.470979 2.432681 1.188411 4.438748 2.817640 23 O 2.305305 2.307092 1.395111 3.273292 3.273183 21 22 23 21 O 0.000000 22 O 4.471480 0.000000 23 O 2.262047 2.262101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319571 0.603016 -0.680110 2 6 0 1.428925 1.329335 0.063013 3 6 0 0.982989 0.812924 1.416896 4 6 0 0.894922 -0.739335 1.463995 5 6 0 1.311230 -1.387594 0.156820 6 6 0 2.264060 -0.791223 -0.626887 7 1 0 2.895025 1.079212 -1.448252 8 1 0 1.337801 2.386566 -0.089077 9 1 0 1.731208 1.140414 2.124681 10 1 0 1.583083 -1.102088 2.213505 11 1 0 1.138095 -2.443077 0.082003 12 1 0 2.800140 -1.368388 -1.353177 13 1 0 -0.081343 -1.066112 1.769226 14 1 0 0.059360 1.268884 1.720907 15 6 0 -1.473161 -1.116251 -0.201302 16 6 0 -0.392940 -0.697646 -1.122509 17 6 0 -0.360665 0.673500 -1.145147 18 6 0 -1.401643 1.170140 -0.218788 19 1 0 -0.089375 -1.346052 -1.905747 20 1 0 -0.034567 1.282125 -1.950706 21 8 0 -1.880789 -2.194109 0.087606 22 8 0 -1.735997 2.274963 0.063866 23 8 0 -1.980608 0.047561 0.373622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2072823 0.9038520 0.6884735 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.7247263709 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997435 0.044689 -0.001750 0.055890 Ang= 8.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603361853 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0017 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 -0.002143875 0.002214117 0.000786393 2 6 0.002710172 -0.000066791 -0.000641276 3 6 -0.000854792 0.001447851 -0.002014773 4 6 -0.000835398 -0.001297560 -0.001749783 5 6 0.001872706 -0.000422666 -0.000863383 6 6 -0.001610771 -0.001661520 0.000837324 7 1 -0.000418569 -0.000515043 -0.001125606 8 1 -0.000185621 -0.001543829 -0.000112914 9 1 -0.002155184 -0.000711565 0.001935815 10 1 -0.002333809 0.000996937 0.002019248 11 1 -0.000159527 0.001468071 -0.000033785 12 1 -0.000482526 0.000599444 -0.001036705 13 1 0.003175312 0.001650883 0.001164939 14 1 0.003199799 -0.001891924 0.001220880 15 6 -0.001845998 -0.004116008 0.000228883 16 6 -0.000423389 0.002155563 0.000006820 17 6 -0.000879642 -0.002101320 0.000517246 18 6 -0.001137235 0.003757295 -0.000177591 19 1 0.000067894 0.001236147 -0.001519001 20 1 -0.000093747 -0.001440192 -0.001316898 21 8 0.002162167 0.006114694 0.000527152 22 8 0.002130469 -0.005654467 0.000694305 23 8 0.000241565 -0.000218114 0.000652710 ------------------------------------------------------------------- Cartesian Forces: Max 0.006114694 RMS 0.001830591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006449152 RMS 0.001075332 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06732 0.00022 0.00362 0.00643 0.00740 Eigenvalues --- 0.01534 0.01667 0.01820 0.01902 0.02126 Eigenvalues --- 0.02465 0.02941 0.03338 0.03974 0.04094 Eigenvalues --- 0.04337 0.04467 0.04547 0.04864 0.04887 Eigenvalues --- 0.05340 0.05380 0.05923 0.06103 0.07866 Eigenvalues --- 0.08542 0.09045 0.09191 0.09942 0.10338 Eigenvalues --- 0.12297 0.12742 0.13732 0.13914 0.14354 Eigenvalues --- 0.15467 0.17566 0.20445 0.21227 0.24300 Eigenvalues --- 0.26071 0.27800 0.27880 0.28389 0.28908 Eigenvalues --- 0.29355 0.30871 0.30908 0.33153 0.33636 Eigenvalues --- 0.33690 0.34116 0.34148 0.34216 0.35360 Eigenvalues --- 0.35772 0.35941 0.37533 0.41928 0.44275 Eigenvalues --- 0.47575 0.84574 0.87311 Eigenvectors required to have negative eigenvalues: R15 R6 R20 R2 R1 1 0.56925 0.56528 -0.16184 0.14579 -0.14003 R13 D75 D77 D47 D1 1 -0.13934 -0.12694 0.12422 0.12304 -0.12250 RFO step: Lambda0=3.173065906D-05 Lambda=-6.58970303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03087523 RMS(Int)= 0.00043180 Iteration 2 RMS(Cart)= 0.00053462 RMS(Int)= 0.00009109 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58625 0.00266 0.00000 0.00525 0.00532 2.59157 R2 2.63873 -0.00021 0.00000 0.00009 0.00013 2.63887 R3 2.02470 0.00125 0.00000 0.00366 0.00366 2.02836 R4 2.86500 0.00129 0.00000 0.00536 0.00539 2.87039 R5 2.02578 0.00151 0.00000 0.00431 0.00431 2.03009 R6 4.26442 -0.00003 0.00000 -0.01002 -0.01004 4.25439 R7 2.93941 0.00160 0.00000 0.00540 0.00544 2.94485 R8 2.04234 0.00297 0.00000 0.00976 0.00976 2.05210 R9 2.02951 0.00389 0.00000 0.01235 0.01235 2.04186 R10 2.86732 0.00129 0.00000 0.00224 0.00225 2.86956 R11 2.04136 0.00322 0.00000 0.01115 0.01115 2.05251 R12 2.02918 0.00374 0.00000 0.01238 0.01238 2.04156 R13 2.58950 0.00194 0.00000 0.00057 0.00054 2.59005 R14 2.02617 0.00143 0.00000 0.00378 0.00378 2.02995 R15 4.23269 0.00030 0.00000 0.03764 0.03761 4.27030 R16 2.02474 0.00127 0.00000 0.00362 0.00362 2.02836 R17 2.79701 0.00112 0.00000 0.00162 0.00167 2.79868 R18 2.24504 0.00645 0.00000 0.00798 0.00798 2.25302 R19 2.63378 0.00175 0.00000 0.00401 0.00406 2.63784 R20 2.59216 0.00347 0.00000 0.00653 0.00644 2.59860 R21 2.00529 0.00184 0.00000 0.00479 0.00479 2.01007 R22 2.79553 0.00131 0.00000 0.00453 0.00447 2.80000 R23 2.00497 0.00187 0.00000 0.00535 0.00535 2.01032 R24 2.24577 0.00601 0.00000 0.00696 0.00696 2.25273 R25 2.63638 0.00148 0.00000 -0.00010 -0.00011 2.63626 A1 2.07526 0.00012 0.00000 0.00112 0.00107 2.07632 A2 2.09779 -0.00004 0.00000 -0.00304 -0.00312 2.09468 A3 2.08570 -0.00013 0.00000 -0.00273 -0.00283 2.08288 A4 2.08925 -0.00045 0.00000 -0.00272 -0.00275 2.08650 A5 2.09634 0.00016 0.00000 -0.00285 -0.00288 2.09346 A6 1.64201 0.00036 0.00000 0.00344 0.00341 1.64542 A7 2.02375 0.00010 0.00000 0.00072 0.00072 2.02447 A8 1.71717 0.00013 0.00000 0.00707 0.00698 1.72414 A9 1.71454 -0.00004 0.00000 0.00137 0.00146 1.71601 A10 1.96450 0.00002 0.00000 0.00074 0.00058 1.96508 A11 1.85249 -0.00004 0.00000 -0.00347 -0.00344 1.84905 A12 1.94028 -0.00009 0.00000 0.00544 0.00548 1.94576 A13 1.89838 -0.00012 0.00000 -0.00534 -0.00528 1.89310 A14 1.94595 0.00023 0.00000 0.00213 0.00213 1.94808 A15 1.85601 -0.00002 0.00000 -0.00018 -0.00019 1.85582 A16 1.96572 -0.00003 0.00000 -0.00110 -0.00128 1.96444 A17 1.89658 0.00007 0.00000 -0.00283 -0.00277 1.89381 A18 1.94311 0.00015 0.00000 0.00516 0.00518 1.94829 A19 1.85405 -0.00017 0.00000 -0.00536 -0.00532 1.84873 A20 1.94370 -0.00001 0.00000 0.00159 0.00165 1.94534 A21 1.85434 -0.00001 0.00000 0.00204 0.00202 1.85637 A22 2.09157 -0.00021 0.00000 -0.00452 -0.00457 2.08700 A23 2.02238 -0.00003 0.00000 0.00239 0.00242 2.02480 A24 1.72309 0.00008 0.00000 -0.00179 -0.00188 1.72121 A25 2.09531 0.00004 0.00000 -0.00134 -0.00135 2.09397 A26 1.63917 0.00035 0.00000 0.00532 0.00528 1.64445 A27 1.71178 0.00004 0.00000 0.00481 0.00492 1.71670 A28 2.07601 0.00013 0.00000 0.00040 0.00031 2.07632 A29 2.08533 -0.00010 0.00000 -0.00228 -0.00228 2.08306 A30 2.09572 -0.00007 0.00000 -0.00058 -0.00057 2.09515 A31 2.28944 -0.00037 0.00000 -0.00052 -0.00048 2.28895 A32 1.86116 -0.00035 0.00000 0.00045 0.00030 1.86145 A33 2.13218 0.00073 0.00000 0.00044 0.00047 2.13265 A34 1.68371 -0.00002 0.00000 -0.00166 -0.00150 1.68221 A35 1.87489 -0.00011 0.00000 -0.00079 -0.00112 1.87378 A36 1.58650 0.00023 0.00000 -0.01027 -0.01011 1.57639 A37 1.88614 -0.00008 0.00000 -0.00180 -0.00189 1.88425 A38 2.08904 -0.00002 0.00000 0.00055 0.00051 2.08955 A39 2.20418 0.00003 0.00000 0.00762 0.00768 2.21186 A40 1.87583 -0.00014 0.00000 -0.00021 -0.00059 1.87525 A41 1.69634 0.00010 0.00000 -0.01670 -0.01648 1.67986 A42 1.56683 0.00024 0.00000 0.01566 0.01570 1.58253 A43 1.88461 -0.00003 0.00000 -0.00033 -0.00052 1.88409 A44 2.20578 0.00004 0.00000 0.00521 0.00529 2.21107 A45 2.09341 -0.00012 0.00000 -0.00594 -0.00583 2.08758 A46 2.29031 -0.00030 0.00000 -0.00222 -0.00210 2.28822 A47 1.86272 -0.00039 0.00000 -0.00126 -0.00158 1.86113 A48 2.12975 0.00070 0.00000 0.00382 0.00395 2.13370 A49 1.92373 0.00085 0.00000 -0.00079 -0.00105 1.92268 D1 0.60518 0.00038 0.00000 0.00814 0.00813 0.61331 D2 -2.95590 -0.00011 0.00000 -0.00478 -0.00472 -2.96063 D3 -1.17620 0.00010 0.00000 -0.00164 -0.00151 -1.17771 D4 -2.77320 0.00012 0.00000 -0.01437 -0.01441 -2.78761 D5 -0.05110 -0.00037 0.00000 -0.02729 -0.02727 -0.07837 D6 1.72860 -0.00017 0.00000 -0.02415 -0.02405 1.70455 D7 0.01143 -0.00006 0.00000 -0.01490 -0.01490 -0.00347 D8 2.90973 -0.00025 0.00000 -0.02624 -0.02628 2.88345 D9 -2.89504 0.00019 0.00000 0.00749 0.00753 -2.88751 D10 0.00326 0.00000 0.00000 -0.00385 -0.00385 -0.00059 D11 -0.59024 -0.00024 0.00000 0.01770 0.01770 -0.57254 D12 1.48454 -0.00041 0.00000 0.00940 0.00943 1.49397 D13 -2.78758 -0.00050 0.00000 0.00996 0.01000 -2.77758 D14 2.95399 0.00021 0.00000 0.03089 0.03086 2.98485 D15 -1.25441 0.00004 0.00000 0.02259 0.02259 -1.23182 D16 0.75665 -0.00005 0.00000 0.02315 0.02317 0.77981 D17 1.14825 0.00015 0.00000 0.02534 0.02523 1.17348 D18 -3.06016 -0.00001 0.00000 0.01704 0.01696 -3.04319 D19 -1.04910 -0.00011 0.00000 0.01761 0.01754 -1.03156 D20 0.98301 -0.00033 0.00000 0.03287 0.03299 1.01600 D21 2.92844 -0.00036 0.00000 0.02598 0.02597 2.95441 D22 -1.25734 -0.00043 0.00000 0.02108 0.02106 -1.23628 D23 -1.12610 0.00003 0.00000 0.03371 0.03385 -1.09225 D24 0.81934 0.00000 0.00000 0.02682 0.02682 0.84616 D25 2.91674 -0.00008 0.00000 0.02192 0.02191 2.93866 D26 3.09893 -0.00009 0.00000 0.03092 0.03102 3.12995 D27 -1.23883 -0.00012 0.00000 0.02403 0.02400 -1.21483 D28 0.85858 -0.00020 0.00000 0.01912 0.01909 0.87767 D29 0.02724 0.00000 0.00000 -0.03202 -0.03202 -0.00478 D30 2.07650 -0.00018 0.00000 -0.04113 -0.04112 2.03538 D31 -2.17030 -0.00007 0.00000 -0.03740 -0.03736 -2.20767 D32 -2.02052 0.00012 0.00000 -0.02473 -0.02474 -2.04526 D33 0.02875 -0.00007 0.00000 -0.03384 -0.03384 -0.00510 D34 2.06513 0.00005 0.00000 -0.03011 -0.03009 2.03504 D35 2.22151 0.00009 0.00000 -0.02247 -0.02250 2.19901 D36 -2.01241 -0.00010 0.00000 -0.03158 -0.03160 -2.04401 D37 0.02397 0.00001 0.00000 -0.02785 -0.02785 -0.00388 D38 0.55038 0.00038 0.00000 0.02882 0.02882 0.57920 D39 -2.99432 -0.00011 0.00000 0.01957 0.01961 -2.97471 D40 -1.18893 -0.00003 0.00000 0.02478 0.02490 -1.16404 D41 -1.52389 0.00043 0.00000 0.03630 0.03627 -1.48762 D42 1.21460 -0.00006 0.00000 0.02705 0.02706 1.24166 D43 3.01998 0.00002 0.00000 0.03226 0.03234 3.05233 D44 2.74761 0.00054 0.00000 0.03612 0.03607 2.78368 D45 -0.79709 0.00005 0.00000 0.02688 0.02686 -0.77023 D46 1.00829 0.00014 0.00000 0.03208 0.03215 1.04044 D47 -0.60656 -0.00039 0.00000 -0.00470 -0.00469 -0.61125 D48 2.77980 -0.00020 0.00000 0.00695 0.00701 2.78682 D49 2.95504 0.00013 0.00000 0.00412 0.00406 2.95911 D50 0.05823 0.00033 0.00000 0.01577 0.01577 0.07399 D51 1.18050 -0.00013 0.00000 -0.00448 -0.00463 1.17587 D52 -1.71632 0.00006 0.00000 0.00717 0.00708 -1.70925 D53 -0.87081 0.00016 0.00000 0.03644 0.03644 -0.83437 D54 1.07118 0.00004 0.00000 0.03368 0.03357 1.10475 D55 -2.96564 0.00015 0.00000 0.03745 0.03742 -2.92822 D56 -2.98270 0.00028 0.00000 0.04021 0.04030 -2.94240 D57 -1.04070 0.00016 0.00000 0.03746 0.03743 -1.00328 D58 1.20566 0.00027 0.00000 0.04123 0.04128 1.24695 D59 1.18668 0.00016 0.00000 0.03969 0.03973 1.22641 D60 3.12867 0.00004 0.00000 0.03693 0.03686 -3.11766 D61 -0.90815 0.00015 0.00000 0.04071 0.04071 -0.86744 D62 -1.25611 -0.00042 0.00000 -0.01678 -0.01700 -1.27311 D63 3.09446 -0.00028 0.00000 -0.01484 -0.01475 3.07971 D64 0.39764 -0.00016 0.00000 -0.02960 -0.02954 0.36810 D65 1.85437 0.00002 0.00000 -0.00294 -0.00318 1.85119 D66 -0.07825 0.00016 0.00000 -0.00100 -0.00093 -0.07918 D67 -2.77507 0.00028 0.00000 -0.01576 -0.01572 -2.79079 D68 0.10957 0.00000 0.00000 0.02809 0.02801 0.13759 D69 -3.05969 0.00037 0.00000 0.04038 0.04029 -3.01939 D70 0.03311 -0.00002 0.00000 -0.04054 -0.04050 -0.00738 D71 -1.78026 -0.00007 0.00000 -0.02150 -0.02150 -1.80176 D72 1.83272 0.00021 0.00000 -0.01719 -0.01723 1.81549 D73 1.83249 -0.00012 0.00000 -0.04344 -0.04339 1.78911 D74 0.01912 -0.00016 0.00000 -0.02441 -0.02440 -0.00528 D75 -2.65108 0.00012 0.00000 -0.02010 -0.02012 -2.67121 D76 -1.79126 -0.00027 0.00000 -0.03000 -0.02988 -1.82114 D77 2.67855 -0.00031 0.00000 -0.01096 -0.01089 2.66766 D78 0.00835 -0.00003 0.00000 -0.00665 -0.00662 0.00173 D79 1.21929 0.00051 0.00000 0.06149 0.06169 1.28098 D80 -1.89157 0.00025 0.00000 0.04825 0.04850 -1.84307 D81 -3.12567 0.00039 0.00000 0.05455 0.05447 -3.07120 D82 0.04666 0.00013 0.00000 0.04132 0.04127 0.08793 D83 -0.41964 0.00018 0.00000 0.05400 0.05396 -0.36568 D84 2.75268 -0.00008 0.00000 0.04076 0.04077 2.79345 D85 -0.09829 -0.00009 0.00000 -0.04250 -0.04241 -0.14070 D86 3.07056 -0.00030 0.00000 -0.05412 -0.05404 3.01652 Item Value Threshold Converged? Maximum Force 0.006449 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.155033 0.001800 NO RMS Displacement 0.030852 0.001200 NO Predicted change in Energy=-3.390153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323415 -0.698913 -0.612598 2 6 0 -1.380292 -1.360291 0.131599 3 6 0 -0.927494 -0.775140 1.458160 4 6 0 -0.935983 0.783182 1.459125 5 6 0 -1.388780 1.363981 0.131152 6 6 0 -2.326160 0.697512 -0.614276 7 1 0 -2.884940 -1.226856 -1.359639 8 1 0 -1.254184 -2.421004 0.017336 9 1 0 -1.642594 -1.123469 2.197435 10 1 0 -1.658568 1.123566 2.195136 11 1 0 -1.265084 2.424604 0.014144 12 1 0 -2.889255 1.221616 -1.362840 13 1 0 0.019552 1.186413 1.761630 14 1 0 0.033761 -1.168153 1.756525 15 6 0 1.416371 1.138867 -0.221584 16 6 0 0.349571 0.687776 -1.144520 17 6 0 0.345427 -0.687334 -1.148042 18 6 0 1.414886 -1.149556 -0.232600 19 1 0 0.028239 1.326898 -1.931727 20 1 0 0.021402 -1.319875 -1.939626 21 8 0 1.811403 2.231303 0.046719 22 8 0 1.809293 -2.245354 0.021865 23 8 0 1.942373 -0.009086 0.373412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371397 0.000000 3 C 2.498489 1.518945 0.000000 4 C 2.900622 2.560119 1.558345 0.000000 5 C 2.383745 2.724285 2.559214 1.518507 0.000000 6 C 1.396428 2.384438 2.901717 2.497784 1.370593 7 H 1.073361 2.122631 3.460583 3.972923 3.342662 8 H 2.122656 1.074277 2.211689 3.528004 3.789087 9 H 2.922336 2.095845 1.085922 2.163265 3.243663 10 H 3.412743 3.241167 2.163952 1.086142 2.095379 11 H 3.356967 3.788469 3.526686 2.211458 1.074204 12 H 2.138100 3.343136 3.974114 3.459911 2.122194 13 H 3.831567 3.332006 2.199246 1.080348 2.161802 14 H 3.374790 2.162602 1.080505 2.199217 3.328237 15 C 4.185251 3.767208 3.461021 2.912878 2.836189 16 C 3.057892 2.969088 3.247301 2.905291 2.259747 17 C 2.722050 2.251325 2.901781 3.256032 2.975181 18 C 3.784491 2.826672 2.913006 3.481952 3.782952 19 H 3.372580 3.669096 4.101626 3.566964 2.502956 20 H 2.764917 2.501270 3.569607 4.109859 3.671487 21 O 5.110537 4.805588 4.304931 3.411756 3.316708 22 O 4.457949 3.311923 3.422642 4.332930 4.823579 23 O 4.432271 3.595043 3.162223 3.176695 3.611174 6 7 8 9 10 6 C 0.000000 7 H 2.137988 0.000000 8 H 3.357559 2.445693 0.000000 9 H 3.418911 3.769203 2.566572 0.000000 10 H 2.918903 4.434512 4.179751 2.247093 0.000000 11 H 2.122179 4.224260 4.845622 4.183073 2.569875 12 H 1.073364 2.448478 4.224574 4.441750 3.766085 13 H 3.374362 4.899210 4.204572 2.878925 1.734348 14 H 3.830226 4.269981 2.500643 1.733944 2.882418 15 C 3.788870 5.039155 4.456638 4.508556 3.911012 16 C 2.727781 3.764857 3.685980 4.291618 3.921203 17 C 3.056154 3.281940 2.631060 3.915949 4.297929 18 C 4.189601 4.445750 2.966982 3.905628 4.528477 19 H 2.770379 3.916064 4.414774 5.083893 4.462921 20 H 3.367113 2.965107 2.582499 4.463489 5.088119 21 O 4.461935 5.999362 5.571593 5.273535 4.228886 22 O 5.115380 4.998172 3.068512 4.231697 5.300829 23 O 4.437925 5.271563 4.020213 4.173835 4.191462 11 12 13 14 15 11 H 0.000000 12 H 2.445648 0.000000 13 H 2.497422 4.269041 0.000000 14 H 4.198904 4.897495 2.354615 0.000000 15 C 2.983100 4.455079 2.426211 3.338693 0.000000 16 C 2.639353 3.289778 2.967028 3.458363 1.480998 17 C 3.691691 3.762100 3.476106 2.960546 2.310899 18 C 4.474119 5.042373 3.373524 2.421667 2.288450 19 H 2.581484 2.974305 3.696038 4.452923 2.210623 20 H 4.415132 3.906890 4.469986 3.699284 3.308023 21 O 3.082726 5.010241 2.691365 4.199971 1.192248 22 O 5.591097 6.001138 4.243464 2.705905 3.415642 23 O 4.042239 5.279567 2.655863 2.626640 1.395885 16 17 18 19 20 16 C 0.000000 17 C 1.375121 0.000000 18 C 2.311338 1.481697 0.000000 19 H 1.063685 2.184468 3.307968 0.000000 20 H 2.184159 1.063816 2.210145 2.646794 0.000000 21 O 2.436900 3.477784 3.415473 2.812805 4.445283 22 O 3.477715 2.437010 1.192092 4.444060 2.810785 23 O 2.307976 2.307613 1.395050 3.280614 3.280006 21 22 23 21 O 0.000000 22 O 4.476727 0.000000 23 O 2.267868 2.267640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290495 0.721289 -0.647773 2 6 0 1.354514 1.369346 0.116879 3 6 0 0.929215 0.771140 1.446715 4 6 0 0.950959 -0.787020 1.436515 5 6 0 1.386140 -1.354683 0.097022 6 6 0 2.305076 -0.675015 -0.659373 7 1 0 2.834793 1.259212 -1.400424 8 1 0 1.217482 2.429699 0.012262 9 1 0 1.653736 1.120486 2.176272 10 1 0 1.688761 -1.126258 2.157812 11 1 0 1.269498 -2.415497 -0.025382 12 1 0 2.859857 -1.189050 -1.421013 13 1 0 0.004141 -1.200555 1.752229 14 1 0 -0.030158 1.153781 1.764016 15 6 0 -1.426389 -1.151306 -0.206766 16 6 0 -0.379230 -0.684658 -1.144344 17 6 0 -0.386831 0.690428 -1.138211 18 6 0 -1.444535 1.137066 -0.201621 19 1 0 -0.065846 -1.315520 -1.941358 20 1 0 -0.081633 1.331206 -1.930652 21 8 0 -1.807529 -2.248938 0.060427 22 8 0 -1.843877 2.227637 0.067202 23 8 0 -1.951983 -0.012077 0.405118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025853 0.9014350 0.6871040 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4651303122 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.013648 -0.000900 -0.018655 Ang= -2.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603545961 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0020 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 0.000466800 -0.000055459 -0.000619151 2 6 0.000137625 0.000028957 -0.000284611 3 6 0.000100023 -0.000858498 0.001028964 4 6 -0.000041633 0.000657715 0.000867054 5 6 0.000690781 0.000229348 -0.000233308 6 6 0.000144508 -0.000190405 -0.000654907 7 1 -0.000303212 -0.000025090 0.000445045 8 1 0.000202396 0.000224726 0.000008460 9 1 0.000718055 0.000136897 -0.000461545 10 1 0.000837651 -0.000223260 -0.000475930 11 1 0.000170575 -0.000188469 -0.000007580 12 1 -0.000269851 -0.000005237 0.000414990 13 1 -0.001021594 -0.000210455 -0.000252144 14 1 -0.001184027 0.000357439 -0.000251566 15 6 0.000737906 0.001745470 0.000232725 16 6 -0.000926178 0.000058433 0.000609871 17 6 -0.000627172 -0.000099967 0.000379023 18 6 0.000429424 -0.001595367 0.000151860 19 1 0.000380846 -0.000457521 -0.000078163 20 1 0.000380000 0.000523460 -0.000080011 21 8 -0.000980349 -0.001855413 -0.000178024 22 8 -0.000923095 0.001641915 -0.000101434 23 8 0.000880521 0.000160781 -0.000459618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855413 RMS 0.000635866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064969 RMS 0.000303337 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 --- -0.06691 -0.00143 0.00365 0.00647 0.00987 Eigenvalues --- 0.01535 0.01666 0.01820 0.01968 0.02126 Eigenvalues --- 0.02471 0.02941 0.03347 0.03973 0.04094 Eigenvalues --- 0.04338 0.04467 0.04544 0.04864 0.04886 Eigenvalues --- 0.05337 0.05380 0.05923 0.06102 0.07863 Eigenvalues --- 0.08542 0.09044 0.09190 0.09942 0.10337 Eigenvalues --- 0.12299 0.12738 0.13721 0.13887 0.14351 Eigenvalues --- 0.15465 0.17565 0.20449 0.21226 0.24277 Eigenvalues --- 0.26051 0.27801 0.27881 0.28407 0.28908 Eigenvalues --- 0.29379 0.30908 0.31024 0.33143 0.33637 Eigenvalues --- 0.33690 0.34116 0.34157 0.34222 0.35354 Eigenvalues --- 0.35770 0.35970 0.37534 0.41930 0.44274 Eigenvalues --- 0.47568 0.84572 0.87606 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R13 1 -0.56860 -0.56620 0.16232 -0.14568 0.14004 R1 D77 D75 D1 D47 1 0.13996 -0.12590 0.12486 0.12354 -0.12320 RFO step: Lambda0=7.341672560D-06 Lambda=-1.43543997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09239568 RMS(Int)= 0.00303788 Iteration 2 RMS(Cart)= 0.00401892 RMS(Int)= 0.00083945 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00083945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59157 -0.00012 0.00000 -0.00406 -0.00376 2.58781 R2 2.63887 -0.00013 0.00000 0.00388 0.00448 2.64334 R3 2.02836 -0.00014 0.00000 -0.00159 -0.00159 2.02677 R4 2.87039 0.00009 0.00000 0.00313 0.00303 2.87342 R5 2.03009 -0.00020 0.00000 -0.00181 -0.00181 2.02828 R6 4.25439 -0.00026 0.00000 -0.00077 -0.00101 4.25338 R7 2.94485 0.00022 0.00000 0.00126 0.00131 2.94616 R8 2.05210 -0.00083 0.00000 -0.00949 -0.00949 2.04261 R9 2.04186 -0.00125 0.00000 -0.01440 -0.01440 2.02746 R10 2.86956 0.00007 0.00000 -0.00249 -0.00234 2.86722 R11 2.05251 -0.00095 0.00000 -0.00986 -0.00986 2.04265 R12 2.04156 -0.00105 0.00000 -0.01021 -0.01021 2.03135 R13 2.59005 0.00024 0.00000 -0.00423 -0.00396 2.58609 R14 2.02995 -0.00017 0.00000 -0.00224 -0.00224 2.02771 R15 4.27030 -0.00048 0.00000 0.02622 0.02606 4.29636 R16 2.02836 -0.00015 0.00000 -0.00176 -0.00176 2.02660 R17 2.79868 -0.00002 0.00000 0.00406 0.00388 2.80256 R18 2.25302 -0.00206 0.00000 -0.00705 -0.00705 2.24597 R19 2.63784 -0.00005 0.00000 0.00204 0.00198 2.63982 R20 2.59860 -0.00042 0.00000 -0.00905 -0.00972 2.58888 R21 2.01007 -0.00033 0.00000 -0.00262 -0.00262 2.00746 R22 2.80000 -0.00013 0.00000 -0.00242 -0.00228 2.79772 R23 2.01032 -0.00037 0.00000 -0.00388 -0.00388 2.00644 R24 2.25273 -0.00184 0.00000 -0.00675 -0.00675 2.24597 R25 2.63626 0.00014 0.00000 0.00142 0.00155 2.63782 A1 2.07632 0.00000 0.00000 0.00198 0.00125 2.07757 A2 2.09468 0.00003 0.00000 -0.00127 -0.00093 2.09375 A3 2.08288 0.00001 0.00000 0.00180 0.00203 2.08490 A4 2.08650 0.00010 0.00000 0.01196 0.01148 2.09798 A5 2.09346 -0.00001 0.00000 0.00308 0.00308 2.09654 A6 1.64542 -0.00007 0.00000 -0.01685 -0.01723 1.62819 A7 2.02447 -0.00010 0.00000 -0.00483 -0.00455 2.01992 A8 1.72414 0.00009 0.00000 0.00063 -0.00045 1.72369 A9 1.71601 0.00001 0.00000 -0.00762 -0.00645 1.70956 A10 1.96508 -0.00011 0.00000 0.00173 -0.00045 1.96463 A11 1.84905 0.00008 0.00000 0.00478 0.00543 1.85448 A12 1.94576 0.00000 0.00000 0.00304 0.00374 1.94950 A13 1.89310 0.00014 0.00000 0.00142 0.00242 1.89553 A14 1.94808 0.00001 0.00000 -0.00649 -0.00619 1.94189 A15 1.85582 -0.00012 0.00000 -0.00425 -0.00460 1.85122 A16 1.96444 -0.00005 0.00000 -0.00155 -0.00375 1.96069 A17 1.89381 0.00004 0.00000 0.00206 0.00306 1.89687 A18 1.94829 0.00010 0.00000 0.00384 0.00411 1.95240 A19 1.84873 0.00012 0.00000 0.00138 0.00194 1.85067 A20 1.94534 -0.00009 0.00000 -0.00789 -0.00706 1.93828 A21 1.85637 -0.00012 0.00000 0.00260 0.00225 1.85861 A22 2.08700 -0.00003 0.00000 -0.00930 -0.00963 2.07736 A23 2.02480 -0.00003 0.00000 0.00401 0.00431 2.02911 A24 1.72121 0.00013 0.00000 -0.00639 -0.00716 1.71405 A25 2.09397 0.00004 0.00000 0.00175 0.00190 2.09587 A26 1.64445 -0.00006 0.00000 0.01333 0.01263 1.65708 A27 1.71670 -0.00002 0.00000 0.00108 0.00219 1.71889 A28 2.07632 -0.00002 0.00000 -0.00075 -0.00154 2.07478 A29 2.08306 0.00001 0.00000 0.00088 0.00101 2.08407 A30 2.09515 0.00004 0.00000 0.00563 0.00589 2.10104 A31 2.28895 -0.00008 0.00000 -0.00192 -0.00156 2.28740 A32 1.86145 0.00010 0.00000 0.00406 0.00335 1.86480 A33 2.13265 -0.00002 0.00000 -0.00215 -0.00182 2.13083 A34 1.68221 0.00002 0.00000 0.04267 0.04406 1.72626 A35 1.87378 0.00006 0.00000 0.01057 0.00697 1.88074 A36 1.57639 0.00007 0.00000 -0.03469 -0.03312 1.54327 A37 1.88425 0.00005 0.00000 -0.00330 -0.00363 1.88062 A38 2.08955 -0.00001 0.00000 0.00057 0.00066 2.09021 A39 2.21186 -0.00011 0.00000 -0.00259 -0.00224 2.20962 A40 1.87525 0.00007 0.00000 -0.01035 -0.01395 1.86130 A41 1.67986 0.00001 0.00000 -0.02901 -0.02715 1.65271 A42 1.58253 0.00005 0.00000 0.03105 0.03237 1.61490 A43 1.88409 0.00001 0.00000 0.00708 0.00681 1.89090 A44 2.21107 -0.00011 0.00000 -0.00608 -0.00557 2.20550 A45 2.08758 0.00004 0.00000 0.00045 0.00045 2.08803 A46 2.28822 -0.00011 0.00000 -0.00104 -0.00088 2.28733 A47 1.86113 0.00012 0.00000 -0.00132 -0.00160 1.85953 A48 2.13370 -0.00001 0.00000 0.00233 0.00245 2.13616 A49 1.92268 -0.00025 0.00000 -0.00061 -0.00098 1.92170 D1 0.61331 0.00013 0.00000 -0.01243 -0.01269 0.60062 D2 -2.96063 0.00007 0.00000 0.01297 0.01338 -2.94725 D3 -1.17771 0.00004 0.00000 -0.00554 -0.00400 -1.18171 D4 -2.78761 0.00031 0.00000 -0.00130 -0.00199 -2.78961 D5 -0.07837 0.00025 0.00000 0.02411 0.02407 -0.05430 D6 1.70455 0.00022 0.00000 0.00560 0.00669 1.71124 D7 -0.00347 0.00004 0.00000 -0.03183 -0.03178 -0.03525 D8 2.88345 0.00018 0.00000 -0.00591 -0.00634 2.87711 D9 -2.88751 -0.00014 0.00000 -0.04242 -0.04198 -2.92948 D10 -0.00059 0.00000 0.00000 -0.01651 -0.01653 -0.01712 D11 -0.57254 -0.00013 0.00000 0.09195 0.09178 -0.48076 D12 1.49397 0.00003 0.00000 0.09763 0.09791 1.59188 D13 -2.77758 -0.00007 0.00000 0.09684 0.09745 -2.68013 D14 2.98485 -0.00010 0.00000 0.06581 0.06519 3.05005 D15 -1.23182 0.00007 0.00000 0.07149 0.07132 -1.16050 D16 0.77981 -0.00003 0.00000 0.07070 0.07086 0.85067 D17 1.17348 -0.00014 0.00000 0.07556 0.07407 1.24755 D18 -3.04319 0.00003 0.00000 0.08124 0.08019 -2.96300 D19 -1.03156 -0.00007 0.00000 0.08045 0.07973 -0.95182 D20 1.01600 0.00006 0.00000 0.11748 0.11714 1.13314 D21 2.95441 0.00010 0.00000 0.11163 0.11146 3.06586 D22 -1.23628 0.00014 0.00000 0.11400 0.11363 -1.12265 D23 -1.09225 -0.00004 0.00000 0.10886 0.10923 -0.98302 D24 0.84616 0.00000 0.00000 0.10301 0.10354 0.94970 D25 2.93866 0.00004 0.00000 0.10538 0.10572 3.04437 D26 3.12995 0.00004 0.00000 0.11567 0.11568 -3.03755 D27 -1.21483 0.00007 0.00000 0.10982 0.10999 -1.10483 D28 0.87767 0.00011 0.00000 0.11219 0.11217 0.98984 D29 -0.00478 0.00000 0.00000 -0.11796 -0.11781 -0.12259 D30 2.03538 0.00015 0.00000 -0.11585 -0.11569 1.91969 D31 -2.20767 0.00008 0.00000 -0.10921 -0.10865 -2.31632 D32 -2.04526 -0.00013 0.00000 -0.12576 -0.12579 -2.17105 D33 -0.00510 0.00002 0.00000 -0.12366 -0.12367 -0.12877 D34 2.03504 -0.00005 0.00000 -0.11701 -0.11663 1.91840 D35 2.19901 -0.00007 0.00000 -0.11772 -0.11813 2.08089 D36 -2.04401 0.00008 0.00000 -0.11562 -0.11600 -2.16002 D37 -0.00388 0.00001 0.00000 -0.10897 -0.10897 -0.11284 D38 0.57920 0.00007 0.00000 0.08384 0.08392 0.66312 D39 -2.97471 0.00003 0.00000 0.07545 0.07596 -2.89874 D40 -1.16404 0.00007 0.00000 0.07435 0.07578 -1.08826 D41 -1.48762 -0.00003 0.00000 0.08132 0.08106 -1.40656 D42 1.24166 -0.00007 0.00000 0.07293 0.07310 1.31476 D43 3.05233 -0.00003 0.00000 0.07183 0.07292 3.12524 D44 2.78368 0.00009 0.00000 0.08141 0.08084 2.86451 D45 -0.77023 0.00005 0.00000 0.07302 0.07288 -0.69735 D46 1.04044 0.00009 0.00000 0.07192 0.07270 1.11313 D47 -0.61125 -0.00013 0.00000 -0.00400 -0.00391 -0.61516 D48 2.78682 -0.00027 0.00000 -0.02938 -0.02886 2.75795 D49 2.95911 -0.00007 0.00000 0.00433 0.00393 2.96304 D50 0.07399 -0.00021 0.00000 -0.02105 -0.02102 0.05297 D51 1.17587 -0.00002 0.00000 -0.00537 -0.00674 1.16913 D52 -1.70925 -0.00016 0.00000 -0.03075 -0.03170 -1.74094 D53 -0.83437 -0.00008 0.00000 0.09482 0.09422 -0.74015 D54 1.10475 0.00000 0.00000 0.10996 0.10949 1.21424 D55 -2.92822 -0.00008 0.00000 0.09581 0.09563 -2.83258 D56 -2.94240 -0.00006 0.00000 0.10256 0.10264 -2.83976 D57 -1.00328 0.00002 0.00000 0.11770 0.11791 -0.88537 D58 1.24695 -0.00006 0.00000 0.10355 0.10405 1.35099 D59 1.22641 -0.00008 0.00000 0.09769 0.09748 1.32389 D60 -3.11766 -0.00001 0.00000 0.11283 0.11275 -3.00491 D61 -0.86744 -0.00008 0.00000 0.09868 0.09889 -0.76855 D62 -1.27311 0.00016 0.00000 0.09001 0.08778 -1.18534 D63 3.07971 0.00008 0.00000 0.06283 0.06365 -3.13982 D64 0.36810 0.00026 0.00000 0.07457 0.07493 0.44302 D65 1.85119 0.00018 0.00000 0.08887 0.08624 1.93742 D66 -0.07918 0.00010 0.00000 0.06169 0.06211 -0.01706 D67 -2.79079 0.00028 0.00000 0.07342 0.07338 -2.71741 D68 0.13759 -0.00024 0.00000 -0.05238 -0.05323 0.08436 D69 -3.01939 -0.00022 0.00000 -0.05341 -0.05460 -3.07400 D70 -0.00738 0.00001 0.00000 -0.13183 -0.13137 -0.13875 D71 -1.80176 -0.00003 0.00000 -0.09787 -0.09800 -1.89977 D72 1.81549 0.00008 0.00000 -0.10186 -0.10248 1.71301 D73 1.78911 0.00008 0.00000 -0.08094 -0.08030 1.70881 D74 -0.00528 0.00004 0.00000 -0.04698 -0.04693 -0.05220 D75 -2.67121 0.00015 0.00000 -0.05097 -0.05141 -2.72261 D76 -1.82114 -0.00007 0.00000 -0.09275 -0.09168 -1.91282 D77 2.66766 -0.00012 0.00000 -0.05879 -0.05831 2.60935 D78 0.00173 -0.00001 0.00000 -0.06278 -0.06279 -0.06106 D79 1.28098 -0.00019 0.00000 0.03476 0.03706 1.31804 D80 -1.84307 -0.00025 0.00000 0.03647 0.03919 -1.80387 D81 -3.07120 -0.00010 0.00000 0.01406 0.01315 -3.05806 D82 0.08793 -0.00016 0.00000 0.01577 0.01528 0.10322 D83 -0.36568 -0.00026 0.00000 0.01544 0.01518 -0.35051 D84 2.79345 -0.00032 0.00000 0.01715 0.01731 2.81076 D85 -0.14070 0.00025 0.00000 0.02474 0.02562 -0.11508 D86 3.01652 0.00020 0.00000 0.02630 0.02757 3.04409 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.386017 0.001800 NO RMS Displacement 0.092361 0.001200 NO Predicted change in Energy=-5.327808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307605 -0.723448 -0.588434 2 6 0 -1.346404 -1.339305 0.167934 3 6 0 -0.867030 -0.702072 1.462616 4 6 0 -1.007574 0.850590 1.453070 5 6 0 -1.429200 1.383152 0.096343 6 6 0 -2.336986 0.673997 -0.642447 7 1 0 -2.873108 -1.290831 -1.301580 8 1 0 -1.191779 -2.398150 0.084525 9 1 0 -1.495452 -1.100416 2.246679 10 1 0 -1.792467 1.131443 2.141151 11 1 0 -1.323246 2.440507 -0.052453 12 1 0 -2.912188 1.159487 -1.406351 13 1 0 -0.112153 1.335720 1.797124 14 1 0 0.134706 -1.000577 1.704492 15 6 0 1.442929 1.048104 -0.129942 16 6 0 0.377652 0.693459 -1.098887 17 6 0 0.326771 -0.673038 -1.182116 18 6 0 1.400280 -1.231987 -0.329466 19 1 0 0.103149 1.384873 -1.857224 20 1 0 -0.043682 -1.240633 -1.999393 21 8 0 1.831470 2.104751 0.250990 22 8 0 1.763725 -2.351655 -0.165672 23 8 0 1.973720 -0.153280 0.345824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369408 0.000000 3 C 2.506494 1.520548 0.000000 4 C 2.887112 2.561645 1.559040 0.000000 5 C 2.382913 2.724656 2.555561 1.517267 0.000000 6 C 1.398797 2.385656 2.913010 2.487914 1.368498 7 H 1.072518 2.119586 3.465799 3.956514 3.345033 8 H 2.121926 1.073322 2.209361 3.530038 3.788767 9 H 2.973140 2.097729 1.080901 2.162005 3.285794 10 H 3.340153 3.193298 2.163012 1.080922 2.092023 11 H 3.356612 3.786302 3.518433 2.212258 1.073017 12 H 2.140082 3.342755 3.984851 3.449531 2.123056 13 H 3.840712 3.366511 2.198712 1.074943 2.151632 14 H 3.361427 2.160888 1.072886 2.189711 3.273241 15 C 4.173142 3.683589 3.306852 2.924021 2.900446 16 C 3.078764 2.951157 3.171441 2.907925 2.273536 17 C 2.700914 2.250791 2.901829 3.323572 2.990955 18 C 3.751545 2.793420 2.938208 3.648606 3.876367 19 H 3.444790 3.691018 4.039545 3.532310 2.482846 20 H 2.717284 2.530637 3.599090 4.149916 3.632632 21 O 5.082842 4.686929 4.077769 3.328376 3.343141 22 O 4.405169 3.287711 3.506182 4.533740 4.920590 23 O 4.419013 3.530088 3.101332 3.334946 3.742022 6 7 8 9 10 6 C 0.000000 7 H 2.140662 0.000000 8 H 3.358285 2.444240 0.000000 9 H 3.493389 3.811081 2.539930 0.000000 10 H 2.873008 4.345986 4.128991 2.254007 0.000000 11 H 2.120452 4.229099 4.842381 4.225375 2.597252 12 H 1.072430 2.452868 4.223660 4.523155 3.720126 13 H 3.367383 4.911580 4.247397 2.837318 1.727293 14 H 3.797576 4.262354 2.517354 1.720857 2.906919 15 C 3.832802 5.046932 4.343311 4.347246 3.953808 16 C 2.752812 3.813913 3.663554 4.233121 3.924168 17 C 3.033373 3.261160 2.624192 3.906377 4.334908 18 C 4.206886 4.382957 2.872298 3.878028 4.677969 19 H 2.816965 4.040575 4.445053 5.057095 4.432222 20 H 3.281212 2.914638 2.645881 4.489591 5.082234 21 O 4.496812 6.006123 5.426221 5.032323 4.201543 22 O 5.118370 4.890383 2.966439 4.243497 5.486338 23 O 4.499251 5.244016 3.889487 4.067612 4.365533 11 12 13 14 15 11 H 0.000000 12 H 2.449242 0.000000 13 H 2.471485 4.258346 0.000000 14 H 4.129593 4.860739 2.351128 0.000000 15 C 3.097823 4.539677 2.492907 3.045274 0.000000 16 C 2.653347 3.336879 3.006541 3.284466 1.483052 17 C 3.700386 3.728175 3.619895 2.911473 2.305474 18 C 4.580561 5.047396 3.661006 2.406702 2.289202 19 H 2.531040 3.057179 3.661015 4.286863 2.211769 20 H 4.356449 3.786898 4.588663 3.715941 3.308047 21 O 3.187011 5.112983 2.599925 3.825538 1.188519 22 O 5.701493 5.977588 4.579107 2.824292 3.415048 23 O 4.213827 5.354024 2.945210 2.438414 1.396932 16 17 18 19 20 16 C 0.000000 17 C 1.369975 0.000000 18 C 2.311951 1.480492 0.000000 19 H 1.062300 2.177333 3.296142 0.000000 20 H 2.174659 1.061763 2.207658 2.633449 0.000000 21 O 2.434646 3.469010 3.414188 2.819554 4.446574 22 O 3.473443 2.432231 1.188519 4.424986 2.804215 23 O 2.313351 2.305903 1.395872 3.273893 3.279068 21 22 23 21 O 0.000000 22 O 4.476355 0.000000 23 O 2.264495 2.266843 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181941 1.016761 -0.535375 2 6 0 1.174976 1.429589 0.295812 3 6 0 0.804260 0.603472 1.517354 4 6 0 1.122713 -0.911647 1.334034 5 6 0 1.569517 -1.240277 -0.078222 6 6 0 2.371010 -0.353350 -0.744373 7 1 0 2.660526 1.720781 -1.187762 8 1 0 0.897227 2.465714 0.332159 9 1 0 1.401594 0.985151 2.333356 10 1 0 1.951427 -1.171605 1.977499 11 1 0 1.582632 -2.280256 -0.342114 12 1 0 2.979445 -0.681975 -1.564079 13 1 0 0.297960 -1.533047 1.632610 14 1 0 -0.218982 0.754244 1.802540 15 6 0 -1.326773 -1.222037 -0.232357 16 6 0 -0.333642 -0.641529 -1.168383 17 6 0 -0.442809 0.722383 -1.100142 18 6 0 -1.552369 1.055380 -0.178271 19 1 0 0.000087 -1.209325 -2.001879 20 1 0 -0.160494 1.415044 -1.853707 21 8 0 -1.581345 -2.352107 0.033559 22 8 0 -2.038426 2.100144 0.112924 23 8 0 -1.980775 -0.150187 0.379883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2079133 0.8978194 0.6848223 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4281186999 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998213 -0.039178 -0.000669 -0.045120 Ang= -6.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603119528 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0018 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 -0.001105702 0.001079219 0.000298515 2 6 0.000486120 -0.000208806 0.000617683 3 6 -0.001756984 0.001866377 -0.001976737 4 6 -0.000322288 -0.002376328 -0.002816928 5 6 -0.000738957 -0.000056630 0.000325458 6 6 -0.000289033 -0.000732243 0.000711474 7 1 0.000058139 -0.000184129 -0.000619753 8 1 -0.000298067 -0.000690122 -0.000097952 9 1 -0.002167126 -0.000648250 0.001588685 10 1 -0.002177625 0.000635819 0.001809567 11 1 -0.000133552 0.000619109 0.000010608 12 1 0.000159649 0.000158733 -0.000714929 13 1 0.003264028 0.000964256 0.000704383 14 1 0.003420335 -0.000894075 0.000733618 15 6 -0.001696424 -0.004073763 -0.001901329 16 6 0.001003454 0.001532154 0.000075068 17 6 0.000942321 -0.000929041 0.000341576 18 6 -0.001192165 0.003960738 -0.000138415 19 1 -0.000855598 0.000821969 -0.000165941 20 1 -0.000178931 -0.000978335 -0.000864159 21 8 0.002078892 0.004821761 0.001597403 22 8 0.001622067 -0.004475835 0.000768101 23 8 -0.000122553 -0.000212579 -0.000285994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821761 RMS 0.001589611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005478362 RMS 0.000831751 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 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06650 0.00116 0.00346 0.00634 0.01005 Eigenvalues --- 0.01527 0.01671 0.01820 0.01943 0.02126 Eigenvalues --- 0.02467 0.02940 0.03323 0.03971 0.04093 Eigenvalues --- 0.04340 0.04466 0.04577 0.04860 0.04884 Eigenvalues --- 0.05339 0.05377 0.05921 0.06104 0.07838 Eigenvalues --- 0.08526 0.09038 0.09190 0.09941 0.10327 Eigenvalues --- 0.12312 0.12736 0.13733 0.13914 0.14358 Eigenvalues --- 0.15468 0.17556 0.20437 0.21185 0.24322 Eigenvalues --- 0.26072 0.27850 0.27875 0.28472 0.28898 Eigenvalues --- 0.29404 0.30868 0.31251 0.33163 0.33643 Eigenvalues --- 0.33690 0.34116 0.34160 0.34254 0.35364 Eigenvalues --- 0.35773 0.36055 0.37491 0.41910 0.44290 Eigenvalues --- 0.47556 0.84576 0.87916 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R13 1 0.57114 0.56587 -0.16022 0.14510 -0.14111 R1 D77 D1 D75 D47 1 -0.13635 0.12539 -0.12462 -0.12353 0.12235 RFO step: Lambda0=4.344866693D-06 Lambda=-7.23656959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06100281 RMS(Int)= 0.00129524 Iteration 2 RMS(Cart)= 0.00172241 RMS(Int)= 0.00036378 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00036378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58781 0.00112 0.00000 0.00171 0.00185 2.58966 R2 2.64334 -0.00022 0.00000 -0.00310 -0.00289 2.64045 R3 2.02677 0.00048 0.00000 0.00111 0.00111 2.02788 R4 2.87342 0.00004 0.00000 -0.00238 -0.00240 2.87102 R5 2.02828 0.00065 0.00000 0.00124 0.00124 2.02953 R6 4.25338 0.00099 0.00000 0.01205 0.01195 4.26533 R7 2.94616 -0.00030 0.00000 -0.00113 -0.00104 2.94511 R8 2.04261 0.00265 0.00000 0.00716 0.00716 2.04977 R9 2.02746 0.00361 0.00000 0.01073 0.01073 2.03819 R10 2.86722 0.00025 0.00000 0.00160 0.00169 2.86891 R11 2.04265 0.00290 0.00000 0.00742 0.00742 2.05007 R12 2.03135 0.00338 0.00000 0.00806 0.00806 2.03941 R13 2.58609 0.00038 0.00000 0.00274 0.00280 2.58888 R14 2.02771 0.00060 0.00000 0.00158 0.00158 2.02929 R15 4.29636 0.00052 0.00000 -0.02220 -0.02228 4.27408 R16 2.02660 0.00050 0.00000 0.00126 0.00126 2.02786 R17 2.80256 0.00008 0.00000 -0.00172 -0.00178 2.80078 R18 2.24597 0.00548 0.00000 0.00508 0.00508 2.25106 R19 2.63982 0.00044 0.00000 -0.00200 -0.00200 2.63782 R20 2.58888 0.00224 0.00000 0.00706 0.00673 2.59561 R21 2.00746 0.00087 0.00000 0.00195 0.00195 2.00940 R22 2.79772 0.00054 0.00000 0.00117 0.00121 2.79893 R23 2.00644 0.00125 0.00000 0.00275 0.00275 2.00919 R24 2.24597 0.00482 0.00000 0.00491 0.00491 2.25088 R25 2.63782 0.00009 0.00000 -0.00070 -0.00063 2.63718 A1 2.07757 -0.00004 0.00000 -0.00017 -0.00043 2.07715 A2 2.09375 0.00001 0.00000 0.00067 0.00080 2.09455 A3 2.08490 0.00002 0.00000 -0.00107 -0.00099 2.08391 A4 2.09798 -0.00022 0.00000 -0.00626 -0.00643 2.09156 A5 2.09654 0.00005 0.00000 -0.00129 -0.00131 2.09523 A6 1.62819 0.00000 0.00000 0.00945 0.00927 1.63746 A7 2.01992 0.00011 0.00000 0.00271 0.00287 2.02280 A8 1.72369 0.00015 0.00000 -0.00114 -0.00162 1.72207 A9 1.70956 0.00001 0.00000 0.00369 0.00419 1.71375 A10 1.96463 0.00009 0.00000 0.00184 0.00088 1.96551 A11 1.85448 -0.00006 0.00000 -0.00319 -0.00289 1.85159 A12 1.94950 -0.00006 0.00000 -0.00435 -0.00405 1.94545 A13 1.89553 -0.00016 0.00000 -0.00154 -0.00112 1.89440 A14 1.94189 -0.00006 0.00000 0.00374 0.00390 1.94579 A15 1.85122 0.00026 0.00000 0.00330 0.00315 1.85437 A16 1.96069 0.00029 0.00000 0.00429 0.00341 1.96410 A17 1.89687 -0.00024 0.00000 -0.00271 -0.00229 1.89458 A18 1.95240 -0.00028 0.00000 -0.00320 -0.00312 1.94928 A19 1.85067 -0.00017 0.00000 -0.00140 -0.00118 1.84949 A20 1.93828 0.00012 0.00000 0.00381 0.00415 1.94243 A21 1.85861 0.00028 0.00000 -0.00119 -0.00133 1.85728 A22 2.07736 -0.00021 0.00000 0.00605 0.00589 2.08326 A23 2.02911 0.00022 0.00000 -0.00281 -0.00266 2.02645 A24 1.71405 0.00003 0.00000 0.00596 0.00559 1.71964 A25 2.09587 0.00000 0.00000 -0.00124 -0.00118 2.09469 A26 1.65708 0.00015 0.00000 -0.00701 -0.00728 1.64980 A27 1.71889 -0.00023 0.00000 -0.00336 -0.00288 1.71601 A28 2.07478 0.00016 0.00000 0.00188 0.00152 2.07630 A29 2.08407 -0.00005 0.00000 -0.00074 -0.00066 2.08342 A30 2.10104 -0.00015 0.00000 -0.00409 -0.00395 2.09709 A31 2.28740 0.00021 0.00000 0.00030 0.00044 2.28783 A32 1.86480 -0.00014 0.00000 -0.00121 -0.00147 1.86334 A33 2.13083 -0.00006 0.00000 0.00091 0.00102 2.13186 A34 1.72626 0.00050 0.00000 -0.02579 -0.02518 1.70108 A35 1.88074 -0.00021 0.00000 -0.00089 -0.00244 1.87830 A36 1.54327 -0.00025 0.00000 0.02079 0.02147 1.56474 A37 1.88062 -0.00018 0.00000 0.00228 0.00223 1.88285 A38 2.09021 -0.00011 0.00000 -0.00172 -0.00169 2.08851 A39 2.20962 0.00030 0.00000 0.00029 0.00040 2.21002 A40 1.86130 -0.00024 0.00000 0.01009 0.00851 1.86980 A41 1.65271 0.00046 0.00000 0.01877 0.01958 1.67229 A42 1.61490 -0.00018 0.00000 -0.02422 -0.02365 1.59125 A43 1.89090 -0.00013 0.00000 -0.00373 -0.00392 1.88698 A44 2.20550 0.00019 0.00000 0.00259 0.00287 2.20838 A45 2.08803 -0.00005 0.00000 0.00079 0.00079 2.08882 A46 2.28733 0.00036 0.00000 0.00085 0.00090 2.28823 A47 1.85953 -0.00028 0.00000 0.00171 0.00162 1.86115 A48 2.13616 -0.00007 0.00000 -0.00255 -0.00252 2.13364 A49 1.92170 0.00076 0.00000 0.00156 0.00150 1.92320 D1 0.60062 -0.00006 0.00000 0.00537 0.00529 0.60591 D2 -2.94725 -0.00020 0.00000 -0.00768 -0.00748 -2.95474 D3 -1.18171 -0.00018 0.00000 0.00211 0.00279 -1.17893 D4 -2.78961 -0.00012 0.00000 0.00266 0.00237 -2.78723 D5 -0.05430 -0.00027 0.00000 -0.01039 -0.01039 -0.06469 D6 1.71124 -0.00025 0.00000 -0.00060 -0.00013 1.71111 D7 -0.03525 0.00007 0.00000 0.02258 0.02259 -0.01266 D8 2.87711 -0.00008 0.00000 0.00774 0.00755 2.88466 D9 -2.92948 0.00014 0.00000 0.02503 0.02523 -2.90426 D10 -0.01712 -0.00001 0.00000 0.01018 0.01018 -0.00694 D11 -0.48076 -0.00009 0.00000 -0.05720 -0.05723 -0.53799 D12 1.59188 -0.00027 0.00000 -0.06007 -0.05994 1.53194 D13 -2.68013 -0.00003 0.00000 -0.06019 -0.05992 -2.74005 D14 3.05005 0.00006 0.00000 -0.04392 -0.04415 3.00589 D15 -1.16050 -0.00013 0.00000 -0.04679 -0.04686 -1.20736 D16 0.85067 0.00012 0.00000 -0.04691 -0.04683 0.80384 D17 1.24755 -0.00006 0.00000 -0.04827 -0.04887 1.19868 D18 -2.96300 -0.00024 0.00000 -0.05114 -0.05158 -3.01457 D19 -0.95182 0.00000 0.00000 -0.05126 -0.05155 -1.00338 D20 1.13314 -0.00022 0.00000 -0.07693 -0.07698 1.05617 D21 3.06586 -0.00024 0.00000 -0.07229 -0.07229 2.99358 D22 -1.12265 -0.00027 0.00000 -0.07256 -0.07267 -1.19532 D23 -0.98302 -0.00001 0.00000 -0.07237 -0.07213 -1.05515 D24 0.94970 -0.00004 0.00000 -0.06773 -0.06744 0.88226 D25 3.04437 -0.00007 0.00000 -0.06800 -0.06782 2.97655 D26 -3.03755 -0.00016 0.00000 -0.07583 -0.07577 -3.11332 D27 -1.10483 -0.00019 0.00000 -0.07118 -0.07108 -1.17591 D28 0.98984 -0.00022 0.00000 -0.07145 -0.07146 0.91838 D29 -0.12259 0.00022 0.00000 0.07560 0.07566 -0.04693 D30 1.91969 0.00003 0.00000 0.07469 0.07476 1.99446 D31 -2.31632 0.00006 0.00000 0.06965 0.06989 -2.24643 D32 -2.17105 0.00035 0.00000 0.07944 0.07943 -2.09162 D33 -0.12877 0.00016 0.00000 0.07853 0.07853 -0.05024 D34 1.91840 0.00018 0.00000 0.07349 0.07366 1.99206 D35 2.08089 0.00017 0.00000 0.07422 0.07406 2.15494 D36 -2.16002 -0.00002 0.00000 0.07331 0.07316 -2.08686 D37 -0.11284 0.00000 0.00000 0.06828 0.06828 -0.04456 D38 0.66312 -0.00023 0.00000 -0.05516 -0.05510 0.60802 D39 -2.89874 -0.00018 0.00000 -0.05060 -0.05037 -2.94911 D40 -1.08826 -0.00037 0.00000 -0.05197 -0.05136 -1.13963 D41 -1.40656 0.00001 0.00000 -0.05337 -0.05347 -1.46003 D42 1.31476 0.00006 0.00000 -0.04880 -0.04873 1.26603 D43 3.12524 -0.00013 0.00000 -0.05018 -0.04973 3.07552 D44 2.86451 -0.00028 0.00000 -0.05308 -0.05330 2.81121 D45 -0.69735 -0.00024 0.00000 -0.04852 -0.04857 -0.74591 D46 1.11313 -0.00043 0.00000 -0.04990 -0.04956 1.06357 D47 -0.61516 0.00017 0.00000 0.00258 0.00263 -0.61253 D48 2.75795 0.00030 0.00000 0.01711 0.01734 2.77529 D49 2.96304 0.00007 0.00000 -0.00188 -0.00203 2.96101 D50 0.05297 0.00021 0.00000 0.01266 0.01268 0.06565 D51 1.16913 0.00025 0.00000 0.00666 0.00605 1.17518 D52 -1.74094 0.00038 0.00000 0.02119 0.02077 -1.72018 D53 -0.74015 -0.00026 0.00000 -0.06341 -0.06362 -0.80377 D54 1.21424 -0.00032 0.00000 -0.07173 -0.07198 1.14226 D55 -2.83258 -0.00014 0.00000 -0.06359 -0.06367 -2.89626 D56 -2.83976 -0.00009 0.00000 -0.06920 -0.06910 -2.90886 D57 -0.88537 -0.00015 0.00000 -0.07752 -0.07746 -0.96283 D58 1.35099 0.00003 0.00000 -0.06939 -0.06915 1.28185 D59 1.32389 -0.00008 0.00000 -0.06568 -0.06573 1.25816 D60 -3.00491 -0.00014 0.00000 -0.07400 -0.07409 -3.07899 D61 -0.76855 0.00004 0.00000 -0.06587 -0.06577 -0.83432 D62 -1.18534 -0.00019 0.00000 -0.04537 -0.04636 -1.23169 D63 -3.13982 -0.00011 0.00000 -0.03455 -0.03418 3.10918 D64 0.44302 -0.00021 0.00000 -0.03643 -0.03627 0.40676 D65 1.93742 -0.00015 0.00000 -0.04560 -0.04676 1.89066 D66 -0.01706 -0.00007 0.00000 -0.03477 -0.03459 -0.05166 D67 -2.71741 -0.00016 0.00000 -0.03665 -0.03667 -2.75408 D68 0.08436 -0.00002 0.00000 0.02154 0.02118 0.10554 D69 -3.07400 0.00002 0.00000 0.02133 0.02081 -3.05318 D70 -0.13875 0.00013 0.00000 0.08619 0.08639 -0.05236 D71 -1.89977 -0.00023 0.00000 0.06263 0.06258 -1.83719 D72 1.71301 -0.00021 0.00000 0.06351 0.06325 1.77626 D73 1.70881 0.00053 0.00000 0.05757 0.05785 1.76666 D74 -0.05220 0.00017 0.00000 0.03402 0.03403 -0.01817 D75 -2.72261 0.00019 0.00000 0.03489 0.03471 -2.68791 D76 -1.91282 0.00049 0.00000 0.05902 0.05949 -1.85333 D77 2.60935 0.00012 0.00000 0.03547 0.03567 2.64503 D78 -0.06106 0.00015 0.00000 0.03634 0.03635 -0.02471 D79 1.31804 0.00006 0.00000 -0.03836 -0.03735 1.28069 D80 -1.80387 -0.00011 0.00000 -0.03857 -0.03738 -1.84125 D81 -3.05806 -0.00005 0.00000 -0.02116 -0.02155 -3.07961 D82 0.10322 -0.00022 0.00000 -0.02137 -0.02158 0.08163 D83 -0.35051 0.00000 0.00000 -0.02128 -0.02139 -0.37190 D84 2.81076 -0.00016 0.00000 -0.02149 -0.02142 2.78934 D85 -0.11508 0.00011 0.00000 -0.00156 -0.00115 -0.11623 D86 3.04409 -0.00004 0.00000 -0.00179 -0.00122 3.04287 Item Value Threshold Converged? Maximum Force 0.005478 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.247688 0.001800 NO RMS Displacement 0.060961 0.001200 NO Predicted change in Energy=-4.448873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319304 -0.707961 -0.605075 2 6 0 -1.372871 -1.354848 0.145772 3 6 0 -0.909373 -0.751610 1.460866 4 6 0 -0.961831 0.805990 1.457242 5 6 0 -1.402266 1.370199 0.118398 6 6 0 -2.329604 0.689124 -0.625255 7 1 0 -2.883998 -1.249583 -1.339463 8 1 0 -1.236796 -2.415130 0.042261 9 1 0 -1.594566 -1.118041 2.217696 10 1 0 -1.707376 1.127905 2.176570 11 1 0 -1.284063 2.429799 -0.009791 12 1 0 -2.897048 1.200435 -1.378982 13 1 0 -0.025046 1.237285 1.775222 14 1 0 0.068143 -1.113314 1.738239 15 6 0 1.429566 1.110091 -0.191828 16 6 0 0.359114 0.691309 -1.127456 17 6 0 0.340787 -0.681721 -1.159924 18 6 0 1.413498 -1.177866 -0.267241 19 1 0 0.053651 1.348373 -1.905677 20 1 0 -0.001466 -1.291327 -1.960969 21 8 0 1.817528 2.192347 0.119920 22 8 0 1.791538 -2.283637 -0.036781 23 8 0 1.967314 -0.057128 0.353045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370390 0.000000 3 C 2.501584 1.519276 0.000000 4 C 2.896192 2.560884 1.558487 0.000000 5 C 2.383930 2.725343 2.558757 1.518163 0.000000 6 C 1.397268 2.384877 2.905972 2.494244 1.369978 7 H 1.073108 2.121440 3.462508 3.967576 3.344271 8 H 2.122568 1.073979 2.210644 3.528937 3.789709 9 H 2.943034 2.097164 1.084690 2.163455 3.261192 10 H 3.388571 3.224919 2.163705 1.084850 2.094725 11 H 3.357324 3.788884 3.524853 2.211962 1.073851 12 H 2.138854 3.343271 3.978199 3.456128 2.122579 13 H 3.835806 3.345279 2.199217 1.079209 2.158579 14 H 3.369767 2.161206 1.078565 2.196254 3.309656 15 C 4.186897 3.747473 3.415840 2.920734 2.860623 16 C 3.066718 2.967767 3.223428 2.904946 2.261747 17 C 2.717467 2.257115 2.904536 3.280192 2.980388 18 C 3.777400 2.822367 2.926394 3.542840 3.817051 19 H 3.398674 3.681143 4.083009 3.554519 2.493401 20 H 2.747933 2.514586 3.581138 4.123737 3.656464 21 O 5.103996 4.770944 4.230958 3.381605 3.323101 22 O 4.439002 3.302948 3.447460 4.399880 4.855407 23 O 4.440346 3.589412 3.159890 3.247171 3.666932 6 7 8 9 10 6 C 0.000000 7 H 2.139166 0.000000 8 H 3.358006 2.445595 0.000000 9 H 3.447970 3.785937 2.557921 0.000000 10 H 2.903433 4.404473 4.162911 2.249154 0.000000 11 H 2.121769 4.226781 4.845440 4.200629 2.579593 12 H 1.073097 2.450372 4.224771 4.473018 3.750004 13 H 3.372500 4.905036 4.220382 2.864740 1.732997 14 H 3.818910 4.266843 2.504782 1.730463 2.892692 15 C 3.807417 5.048956 4.426225 4.462707 3.930653 16 C 2.735217 3.785470 3.683087 4.275588 3.921427 17 C 3.048946 3.279320 2.634146 3.917179 4.312994 18 C 4.198171 4.429817 2.941202 3.902172 4.585701 19 H 2.784599 3.962292 4.429862 5.079570 4.451356 20 H 3.335647 2.949068 2.608046 4.475404 5.087440 21 O 4.473664 6.006748 5.528451 5.196318 4.217558 22 O 5.115410 4.962548 3.032218 4.231665 5.364695 23 O 4.469616 5.274634 3.990374 4.158059 4.270000 11 12 13 14 15 11 H 0.000000 12 H 2.446986 0.000000 13 H 2.488671 4.266000 0.000000 14 H 4.175849 4.884962 2.352736 0.000000 15 C 3.023003 4.487436 2.449767 3.243788 0.000000 16 C 2.640370 3.305309 2.978457 3.399049 1.482108 17 C 3.693846 3.751543 3.525833 2.942780 2.309381 18 C 4.512025 5.047088 3.474769 2.415802 2.289256 19 H 2.559950 3.000986 3.683416 4.397526 2.210701 20 H 4.393055 3.864192 4.511491 3.704143 3.308250 21 O 3.113370 5.045575 2.654665 4.075132 1.191209 22 O 5.628191 5.993589 4.356630 2.736868 3.416497 23 O 4.109490 5.314453 2.769042 2.577042 1.395873 16 17 18 19 20 16 C 0.000000 17 C 1.373536 0.000000 18 C 2.312036 1.481132 0.000000 19 H 1.063330 2.181714 3.303868 0.000000 20 H 2.180735 1.063217 2.209912 2.640854 0.000000 21 O 2.436397 3.475490 3.416353 2.815421 4.446889 22 O 3.477314 2.435624 1.191115 4.438978 2.811058 23 O 2.310487 2.307549 1.395536 3.277097 3.279330 21 22 23 21 O 0.000000 22 O 4.478801 0.000000 23 O 2.266478 2.267202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260653 0.820058 -0.615610 2 6 0 1.301728 1.394124 0.177409 3 6 0 0.889201 0.718300 1.474052 4 6 0 1.008055 -0.834111 1.404948 5 6 0 1.446957 -1.323699 0.036559 6 6 0 2.330229 -0.573280 -0.693880 7 1 0 2.787806 1.415140 -1.336406 8 1 0 1.118573 2.450828 0.120285 9 1 0 1.572214 1.083048 2.233660 10 1 0 1.780049 -1.152341 2.097520 11 1 0 1.371728 -2.381339 -0.133430 12 1 0 2.904735 -1.028359 -1.477706 13 1 0 0.096683 -1.318279 1.720660 14 1 0 -0.097488 1.025607 1.782775 15 6 0 -1.398726 -1.174453 -0.214391 16 6 0 -0.364901 -0.671832 -1.149923 17 6 0 -0.405843 0.700881 -1.125734 18 6 0 -1.481807 1.113214 -0.195124 19 1 0 -0.046327 -1.282790 -1.959807 20 1 0 -0.105044 1.356874 -1.906517 21 8 0 -1.734190 -2.284331 0.058765 22 8 0 -1.902332 2.191221 0.087391 23 8 0 -1.975504 -0.054840 0.387486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032903 0.8987949 0.6851837 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0080539838 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999176 0.026347 0.000200 0.030872 Ang= 4.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603538753 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0019 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 -0.000223834 0.000120892 0.000031620 2 6 0.000380797 0.000028581 -0.000143471 3 6 0.000041540 -0.000176508 0.000034905 4 6 0.000017964 -0.000084790 -0.000106990 5 6 0.000092562 -0.000038011 -0.000039338 6 6 -0.000043223 -0.000035863 -0.000052819 7 1 -0.000031082 -0.000019117 -0.000013195 8 1 0.000005509 -0.000044632 -0.000045899 9 1 -0.000056582 0.000018415 -0.000068262 10 1 0.000152901 0.000087484 0.000104099 11 1 0.000048896 0.000046983 0.000076218 12 1 -0.000026402 0.000022220 -0.000016774 13 1 0.000050736 0.000135010 -0.000070566 14 1 -0.000035951 -0.000102401 0.000198111 15 6 0.000051310 -0.000065780 0.000025877 16 6 -0.000019826 0.000043848 -0.000094667 17 6 -0.000135558 0.000095247 0.000213967 18 6 0.000124536 0.000027126 0.000097876 19 1 -0.000136351 -0.000038157 -0.000008205 20 1 0.000171282 -0.000071299 -0.000105070 21 8 0.000018847 0.000054848 -0.000039105 22 8 -0.000051073 -0.000003098 -0.000013526 23 8 -0.000396997 -0.000000996 0.000035213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396997 RMS 0.000107485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225995 RMS 0.000068829 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06590 0.00112 0.00361 0.00637 0.01027 Eigenvalues --- 0.01525 0.01673 0.01820 0.01988 0.02126 Eigenvalues --- 0.02468 0.02940 0.03328 0.03971 0.04095 Eigenvalues --- 0.04337 0.04467 0.04580 0.04863 0.04893 Eigenvalues --- 0.05345 0.05379 0.05923 0.06105 0.07848 Eigenvalues --- 0.08540 0.09042 0.09191 0.09943 0.10340 Eigenvalues --- 0.12313 0.12740 0.13732 0.13902 0.14356 Eigenvalues --- 0.15470 0.17566 0.20458 0.21221 0.24319 Eigenvalues --- 0.26069 0.27854 0.27880 0.28481 0.28907 Eigenvalues --- 0.29418 0.30903 0.31301 0.33170 0.33648 Eigenvalues --- 0.33690 0.34116 0.34176 0.34255 0.35362 Eigenvalues --- 0.35773 0.36077 0.37496 0.41930 0.44312 Eigenvalues --- 0.47594 0.84576 0.87998 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R13 1 0.56841 0.56741 -0.16071 0.14512 -0.13964 R1 D77 D75 D1 D47 1 -0.13763 0.12545 -0.12431 -0.12419 0.12406 RFO step: Lambda0=8.247958403D-07 Lambda=-1.12549543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03354315 RMS(Int)= 0.00042510 Iteration 2 RMS(Cart)= 0.00055438 RMS(Int)= 0.00011235 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58966 0.00023 0.00000 -0.00009 -0.00005 2.58961 R2 2.64045 0.00002 0.00000 0.00099 0.00109 2.64155 R3 2.02788 0.00004 0.00000 0.00023 0.00023 2.02811 R4 2.87102 0.00007 0.00000 -0.00013 -0.00014 2.87088 R5 2.02953 0.00005 0.00000 0.00026 0.00026 2.02978 R6 4.26533 -0.00017 0.00000 -0.00757 -0.00759 4.25773 R7 2.94511 0.00017 0.00000 0.00092 0.00089 2.94600 R8 2.04977 -0.00002 0.00000 -0.00065 -0.00065 2.04911 R9 2.03819 0.00005 0.00000 -0.00011 -0.00011 2.03809 R10 2.86891 0.00003 0.00000 0.00064 0.00062 2.86953 R11 2.05007 -0.00001 0.00000 -0.00077 -0.00077 2.04931 R12 2.03941 0.00008 0.00000 -0.00109 -0.00109 2.03832 R13 2.58888 0.00010 0.00000 -0.00111 -0.00105 2.58784 R14 2.02929 0.00004 0.00000 0.00034 0.00034 2.02962 R15 4.27408 -0.00021 0.00000 0.01070 0.01069 4.28477 R16 2.02786 0.00004 0.00000 0.00023 0.00023 2.02809 R17 2.80078 -0.00008 0.00000 -0.00288 -0.00286 2.79792 R18 2.25106 0.00005 0.00000 -0.00035 -0.00035 2.25071 R19 2.63782 -0.00006 0.00000 0.00017 0.00016 2.63798 R20 2.59561 -0.00007 0.00000 -0.00211 -0.00216 2.59345 R21 2.00940 0.00002 0.00000 -0.00038 -0.00038 2.00902 R22 2.79893 -0.00005 0.00000 0.00138 0.00138 2.80031 R23 2.00919 0.00006 0.00000 0.00040 0.00040 2.00959 R24 2.25088 -0.00002 0.00000 -0.00046 -0.00046 2.25042 R25 2.63718 -0.00008 0.00000 -0.00110 -0.00112 2.63606 A1 2.07715 -0.00002 0.00000 -0.00052 -0.00064 2.07650 A2 2.09455 0.00001 0.00000 0.00136 0.00142 2.09598 A3 2.08391 0.00000 0.00000 -0.00044 -0.00038 2.08353 A4 2.09156 0.00002 0.00000 -0.00536 -0.00546 2.08610 A5 2.09523 0.00001 0.00000 0.00024 0.00026 2.09549 A6 1.63746 0.00008 0.00000 0.00850 0.00843 1.64589 A7 2.02280 -0.00003 0.00000 0.00079 0.00082 2.02361 A8 1.72207 -0.00010 0.00000 0.00289 0.00280 1.72487 A9 1.71375 0.00004 0.00000 -0.00093 -0.00079 1.71296 A10 1.96551 -0.00006 0.00000 -0.00019 -0.00056 1.96496 A11 1.85159 0.00002 0.00000 -0.00294 -0.00284 1.84875 A12 1.94545 0.00002 0.00000 0.00079 0.00091 1.94636 A13 1.89440 0.00002 0.00000 -0.00057 -0.00042 1.89399 A14 1.94579 0.00004 0.00000 0.00303 0.00309 1.94889 A15 1.85437 -0.00004 0.00000 -0.00052 -0.00058 1.85379 A16 1.96410 0.00003 0.00000 0.00110 0.00073 1.96483 A17 1.89458 0.00001 0.00000 -0.00019 -0.00004 1.89455 A18 1.94928 0.00007 0.00000 0.00165 0.00172 1.95099 A19 1.84949 0.00000 0.00000 0.00067 0.00077 1.85026 A20 1.94243 -0.00007 0.00000 0.00099 0.00111 1.94354 A21 1.85728 -0.00005 0.00000 -0.00468 -0.00473 1.85255 A22 2.08326 0.00004 0.00000 0.00556 0.00546 2.08872 A23 2.02645 -0.00004 0.00000 -0.00224 -0.00222 2.02423 A24 1.71964 -0.00012 0.00000 -0.00193 -0.00204 1.71760 A25 2.09469 0.00001 0.00000 0.00188 0.00188 2.09657 A26 1.64980 0.00008 0.00000 -0.00706 -0.00711 1.64269 A27 1.71601 0.00003 0.00000 -0.00320 -0.00306 1.71294 A28 2.07630 -0.00001 0.00000 0.00055 0.00044 2.07674 A29 2.08342 0.00001 0.00000 0.00025 0.00029 2.08371 A30 2.09709 0.00000 0.00000 -0.00092 -0.00086 2.09622 A31 2.28783 0.00000 0.00000 0.00115 0.00116 2.28899 A32 1.86334 -0.00007 0.00000 -0.00196 -0.00198 1.86136 A33 2.13186 0.00008 0.00000 0.00077 0.00078 2.13264 A34 1.70108 -0.00019 0.00000 -0.02363 -0.02343 1.67765 A35 1.87830 0.00006 0.00000 -0.00514 -0.00561 1.87269 A36 1.56474 0.00006 0.00000 0.01060 0.01082 1.57556 A37 1.88285 0.00001 0.00000 0.00289 0.00279 1.88564 A38 2.08851 0.00006 0.00000 0.00422 0.00420 2.09271 A39 2.21002 -0.00004 0.00000 0.00030 0.00030 2.21032 A40 1.86980 0.00002 0.00000 0.00743 0.00699 1.87679 A41 1.67229 -0.00017 0.00000 0.00361 0.00379 1.67608 A42 1.59125 0.00011 0.00000 -0.00652 -0.00633 1.58492 A43 1.88698 0.00005 0.00000 -0.00212 -0.00208 1.88490 A44 2.20838 -0.00006 0.00000 0.00035 0.00038 2.20876 A45 2.08882 0.00001 0.00000 0.00006 0.00002 2.08884 A46 2.28823 0.00000 0.00000 -0.00056 -0.00053 2.28770 A47 1.86115 -0.00011 0.00000 -0.00008 -0.00013 1.86102 A48 2.13364 0.00010 0.00000 0.00061 0.00063 2.13427 A49 1.92320 0.00011 0.00000 -0.00010 -0.00013 1.92306 D1 0.60591 0.00003 0.00000 0.00760 0.00756 0.61347 D2 -2.95474 0.00000 0.00000 -0.00395 -0.00391 -2.95865 D3 -1.17893 0.00009 0.00000 0.00014 0.00032 -1.17861 D4 -2.78723 0.00001 0.00000 0.00938 0.00929 -2.77794 D5 -0.06469 -0.00002 0.00000 -0.00217 -0.00218 -0.06687 D6 1.71111 0.00007 0.00000 0.00192 0.00205 1.71317 D7 -0.01266 0.00000 0.00000 0.00898 0.00898 -0.00368 D8 2.88466 -0.00002 0.00000 0.00830 0.00825 2.89291 D9 -2.90426 0.00002 0.00000 0.00695 0.00699 -2.89727 D10 -0.00694 0.00001 0.00000 0.00626 0.00626 -0.00068 D11 -0.53799 -0.00005 0.00000 -0.03875 -0.03876 -0.57676 D12 1.53194 -0.00004 0.00000 -0.04141 -0.04137 1.49057 D13 -2.74005 -0.00007 0.00000 -0.04330 -0.04321 -2.78326 D14 3.00589 -0.00003 0.00000 -0.02762 -0.02770 2.97819 D15 -1.20736 -0.00002 0.00000 -0.03027 -0.03030 -1.23766 D16 0.80384 -0.00005 0.00000 -0.03217 -0.03215 0.77169 D17 1.19868 -0.00001 0.00000 -0.02831 -0.02852 1.17016 D18 -3.01457 -0.00001 0.00000 -0.03096 -0.03112 -3.04570 D19 -1.00338 -0.00003 0.00000 -0.03286 -0.03297 -1.03634 D20 1.05617 -0.00008 0.00000 -0.04153 -0.04161 1.01455 D21 2.99358 -0.00008 0.00000 -0.04078 -0.04082 2.95276 D22 -1.19532 -0.00007 0.00000 -0.04127 -0.04132 -1.23663 D23 -1.05515 -0.00010 0.00000 -0.03838 -0.03837 -1.09352 D24 0.88226 -0.00010 0.00000 -0.03763 -0.03757 0.84469 D25 2.97655 -0.00009 0.00000 -0.03811 -0.03807 2.93848 D26 -3.11332 -0.00005 0.00000 -0.03967 -0.03970 3.13016 D27 -1.17591 -0.00005 0.00000 -0.03892 -0.03891 -1.21482 D28 0.91838 -0.00004 0.00000 -0.03940 -0.03941 0.87897 D29 -0.04693 0.00006 0.00000 0.04978 0.04977 0.00284 D30 1.99446 0.00008 0.00000 0.05113 0.05113 2.04559 D31 -2.24643 0.00007 0.00000 0.04625 0.04632 -2.20012 D32 -2.09162 0.00005 0.00000 0.05388 0.05387 -2.03775 D33 -0.05024 0.00007 0.00000 0.05523 0.05523 0.00499 D34 1.99206 0.00006 0.00000 0.05035 0.05041 2.04247 D35 2.15494 0.00007 0.00000 0.05312 0.05305 2.20799 D36 -2.08686 0.00009 0.00000 0.05447 0.05441 -2.03245 D37 -0.04456 0.00008 0.00000 0.04959 0.04959 0.00503 D38 0.60802 -0.00003 0.00000 -0.03685 -0.03684 0.57118 D39 -2.94911 -0.00001 0.00000 -0.02348 -0.02342 -2.97252 D40 -1.13963 -0.00006 0.00000 -0.02881 -0.02862 -1.16825 D41 -1.46003 -0.00005 0.00000 -0.03765 -0.03768 -1.49771 D42 1.26603 -0.00003 0.00000 -0.02428 -0.02426 1.24177 D43 3.07552 -0.00008 0.00000 -0.02961 -0.02947 3.04605 D44 2.81121 0.00004 0.00000 -0.03299 -0.03307 2.77814 D45 -0.74591 0.00006 0.00000 -0.01962 -0.01965 -0.76556 D46 1.06357 0.00001 0.00000 -0.02494 -0.02485 1.03872 D47 -0.61253 0.00001 0.00000 0.00535 0.00540 -0.60713 D48 2.77529 0.00002 0.00000 0.00588 0.00597 2.78126 D49 2.96101 0.00000 0.00000 -0.00761 -0.00766 2.95335 D50 0.06565 0.00001 0.00000 -0.00708 -0.00709 0.05856 D51 1.17518 -0.00008 0.00000 0.00006 -0.00012 1.17506 D52 -1.72018 -0.00007 0.00000 0.00058 0.00045 -1.71973 D53 -0.80377 0.00006 0.00000 -0.03044 -0.03057 -0.83434 D54 1.14226 0.00001 0.00000 -0.03797 -0.03797 1.10429 D55 -2.89626 0.00000 0.00000 -0.03466 -0.03470 -2.93095 D56 -2.90886 0.00003 0.00000 -0.03424 -0.03426 -2.94312 D57 -0.96283 -0.00002 0.00000 -0.04177 -0.04166 -1.00449 D58 1.28185 -0.00003 0.00000 -0.03846 -0.03839 1.24346 D59 1.25816 -0.00001 0.00000 -0.03405 -0.03413 1.22403 D60 -3.07899 -0.00006 0.00000 -0.04158 -0.04152 -3.12052 D61 -0.83432 -0.00007 0.00000 -0.03826 -0.03825 -0.87257 D62 -1.23169 -0.00001 0.00000 -0.02978 -0.03004 -1.26173 D63 3.10918 0.00000 0.00000 -0.01559 -0.01548 3.09370 D64 0.40676 -0.00003 0.00000 -0.03043 -0.03042 0.37633 D65 1.89066 -0.00008 0.00000 -0.03227 -0.03258 1.85807 D66 -0.05166 -0.00007 0.00000 -0.01808 -0.01802 -0.06968 D67 -2.75408 -0.00010 0.00000 -0.03292 -0.03297 -2.78705 D68 0.10554 0.00010 0.00000 0.01645 0.01633 0.12187 D69 -3.05318 0.00004 0.00000 0.01424 0.01407 -3.03911 D70 -0.05236 0.00003 0.00000 0.04654 0.04653 -0.00583 D71 -1.83719 0.00020 0.00000 0.04033 0.04028 -1.79690 D72 1.77626 0.00017 0.00000 0.04424 0.04413 1.82039 D73 1.76666 -0.00015 0.00000 0.01895 0.01900 1.78566 D74 -0.01817 0.00002 0.00000 0.01275 0.01275 -0.00542 D75 -2.68791 -0.00002 0.00000 0.01665 0.01660 -2.67131 D76 -1.85333 -0.00007 0.00000 0.03647 0.03656 -1.81677 D77 2.64503 0.00009 0.00000 0.03026 0.03032 2.67534 D78 -0.02471 0.00006 0.00000 0.03416 0.03416 0.00945 D79 1.28069 0.00000 0.00000 -0.01339 -0.01311 1.26758 D80 -1.84125 0.00007 0.00000 -0.01182 -0.01147 -1.85272 D81 -3.07961 -0.00004 0.00000 -0.00449 -0.00460 -3.08421 D82 0.08163 0.00004 0.00000 -0.00291 -0.00296 0.07867 D83 -0.37190 -0.00003 0.00000 -0.00793 -0.00796 -0.37986 D84 2.78934 0.00005 0.00000 -0.00635 -0.00633 2.78302 D85 -0.11623 -0.00009 0.00000 -0.00893 -0.00883 -0.12506 D86 3.04287 -0.00002 0.00000 -0.00751 -0.00735 3.03552 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.136590 0.001800 NO RMS Displacement 0.033541 0.001200 NO Predicted change in Energy=-6.075159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321781 -0.699601 -0.614042 2 6 0 -1.379242 -1.360683 0.129249 3 6 0 -0.928133 -0.776448 1.457086 4 6 0 -0.932668 0.782503 1.457679 5 6 0 -1.390755 1.364650 0.132131 6 6 0 -2.325887 0.698240 -0.614026 7 1 0 -2.889205 -1.227744 -1.356277 8 1 0 -1.249371 -2.420655 0.013852 9 1 0 -1.644592 -1.123196 2.193464 10 1 0 -1.647382 1.125131 2.197822 11 1 0 -1.262699 2.424498 0.014371 12 1 0 -2.895840 1.223221 -1.356555 13 1 0 0.022853 1.185456 1.754424 14 1 0 0.028899 -1.171906 1.758556 15 6 0 1.415204 1.139964 -0.222116 16 6 0 0.353064 0.686147 -1.148435 17 6 0 0.348448 -0.686236 -1.150068 18 6 0 1.413677 -1.148754 -0.229591 19 1 0 0.029044 1.322667 -1.935896 20 1 0 0.027165 -1.317549 -1.943228 21 8 0 1.799542 2.232818 0.054465 22 8 0 1.797331 -2.244525 0.035499 23 8 0 1.947857 -0.007310 0.368423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370362 0.000000 3 C 2.497545 1.519204 0.000000 4 C 2.901430 2.560742 1.558957 0.000000 5 C 2.384264 2.725359 2.560044 1.518492 0.000000 6 C 1.397847 2.384903 2.901367 2.498024 1.369425 7 H 1.073228 2.122369 3.458972 3.973346 3.343833 8 H 2.122815 1.074115 2.211229 3.527769 3.789791 9 H 2.918922 2.094706 1.084344 2.163308 3.240819 10 H 3.419216 3.245021 2.163796 1.084446 2.095306 11 H 3.358057 3.788716 3.526955 2.210929 1.074031 12 H 2.139653 3.344285 3.973301 3.459508 2.121666 13 H 3.828887 3.330148 2.200421 1.078633 2.159221 14 H 3.373127 2.161744 1.078509 2.198829 3.330885 15 C 4.183617 3.766379 3.461730 2.908950 2.837143 16 C 3.059520 2.970332 3.251060 2.907615 2.267403 17 C 2.723531 2.253096 2.904315 3.255579 2.979093 18 C 3.781955 2.823840 2.909908 3.475912 3.783237 19 H 3.370941 3.667214 4.103022 3.568335 2.508849 20 H 2.768779 2.504995 3.573166 4.110677 3.675840 21 O 5.102086 4.798282 4.296887 3.396674 3.307226 22 O 4.446996 3.298572 3.406510 4.317219 4.816573 23 O 4.435573 3.599778 3.169869 3.179261 3.617242 6 7 8 9 10 6 C 0.000000 7 H 2.139551 0.000000 8 H 3.358664 2.447314 0.000000 9 H 3.415230 3.763064 2.567159 0.000000 10 H 2.923883 4.439568 4.183388 2.248333 0.000000 11 H 2.122550 4.226472 4.845171 4.180959 2.569784 12 H 1.073220 2.450974 4.226903 4.435530 3.768536 13 H 3.370982 4.896946 4.201450 2.881494 1.729141 14 H 3.830354 4.268563 2.497466 1.729766 2.877369 15 C 3.787410 5.041854 4.453498 4.507690 3.903300 16 C 2.731761 3.770740 3.683874 4.293325 3.923255 17 C 3.058788 3.289095 2.629818 3.916931 4.297994 18 C 4.188498 4.448646 2.961219 3.901904 4.520284 19 H 2.771813 3.918766 4.410025 5.082806 4.465092 20 H 3.371504 2.976203 2.583902 4.465956 5.091079 21 O 4.452076 5.995835 5.563482 5.263099 4.207403 22 O 5.107120 4.993446 3.051865 4.214383 5.281692 23 O 4.441610 5.278372 4.021469 4.181108 4.189853 11 12 13 14 15 11 H 0.000000 12 H 2.447377 0.000000 13 H 2.493121 4.265957 0.000000 14 H 4.200539 4.898433 2.357374 0.000000 15 C 2.979449 4.458585 2.418144 3.345093 0.000000 16 C 2.642852 3.299566 2.963940 3.465263 1.480594 17 C 3.691663 3.770154 3.470637 2.966156 2.309560 18 C 4.471088 5.046607 3.364408 2.422989 2.288731 19 H 2.585763 2.983366 3.692874 4.457787 2.211754 20 H 4.415751 3.917098 4.465163 3.704648 3.305790 21 O 3.068496 5.005685 2.672723 4.198958 1.191027 22 O 5.582472 5.999077 4.227084 2.691986 3.415721 23 O 4.043107 5.286885 2.655057 2.640294 1.395957 16 17 18 19 20 16 C 0.000000 17 C 1.372392 0.000000 18 C 2.309987 1.481862 0.000000 19 H 1.063127 2.180650 3.307054 0.000000 20 H 2.180070 1.063429 2.210759 2.640227 0.000000 21 O 2.435459 3.475263 3.415349 2.815062 4.442658 22 O 3.475118 2.435795 1.190872 4.442757 2.812140 23 O 2.307620 2.307567 1.394942 3.280330 3.278645 21 22 23 21 O 0.000000 22 O 4.477384 0.000000 23 O 2.266880 2.266853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.289728 0.718878 -0.647113 2 6 0 1.353813 1.368648 0.114302 3 6 0 0.927387 0.773490 1.445439 4 6 0 0.943435 -0.785362 1.436886 5 6 0 1.385481 -1.356495 0.101139 6 6 0 2.304150 -0.678871 -0.655299 7 1 0 2.841821 1.255473 -1.394828 8 1 0 1.214374 2.428262 0.007073 9 1 0 1.652446 1.121369 2.172812 10 1 0 1.671894 -1.126863 2.164036 11 1 0 1.263464 -2.416580 -0.020823 12 1 0 2.866539 -1.195333 -1.409478 13 1 0 -0.004436 -1.197127 1.745817 14 1 0 -0.027815 1.160062 1.763767 15 6 0 -1.427148 -1.150750 -0.208961 16 6 0 -0.382677 -0.683734 -1.148712 17 6 0 -0.388214 0.688633 -1.142425 18 6 0 -1.442626 1.137920 -0.203132 19 1 0 -0.066049 -1.313310 -1.944715 20 1 0 -0.083767 1.326846 -1.936702 21 8 0 -1.799137 -2.248006 0.067081 22 8 0 -1.830258 2.229264 0.074154 23 8 0 -1.959160 -0.010876 0.396303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022426 0.9032730 0.6881395 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7444598279 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.013294 0.000834 0.014723 Ang= 2.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603576935 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0019 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 0.000001355 0.000084248 -0.000075765 2 6 -0.000304819 -0.000178517 0.000160988 3 6 -0.000161076 0.000317678 -0.000104175 4 6 -0.000105520 -0.000037452 -0.000048213 5 6 0.000394668 0.000136928 -0.000012953 6 6 -0.000343303 -0.000243330 0.000011463 7 1 0.000083377 0.000028484 0.000003843 8 1 -0.000037698 0.000077810 -0.000019238 9 1 -0.000242700 -0.000023753 0.000183608 10 1 -0.000341844 -0.000026774 0.000112060 11 1 -0.000163541 -0.000034932 0.000021367 12 1 0.000093922 -0.000052919 -0.000017997 13 1 0.000256410 -0.000126914 0.000058967 14 1 0.000297932 -0.000074026 -0.000065554 15 6 -0.000111691 -0.000133309 -0.000087035 16 6 -0.000276115 0.000551091 0.000232209 17 6 0.000275269 -0.000641228 -0.000217604 18 6 -0.000317122 0.000361167 -0.000136410 19 1 0.000168558 0.000076523 -0.000087987 20 1 -0.000053991 0.000007160 0.000052323 21 8 0.000182536 0.000323663 0.000059486 22 8 0.000186228 -0.000441098 0.000151594 23 8 0.000519163 0.000049499 -0.000174977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641228 RMS 0.000213016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650376 RMS 0.000129970 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06310 0.00083 0.00421 0.00632 0.00913 Eigenvalues --- 0.01523 0.01636 0.01820 0.02013 0.02126 Eigenvalues --- 0.02471 0.02937 0.03337 0.03971 0.04094 Eigenvalues --- 0.04330 0.04467 0.04581 0.04862 0.04876 Eigenvalues --- 0.05295 0.05377 0.05922 0.06103 0.07851 Eigenvalues --- 0.08541 0.09044 0.09190 0.09942 0.10340 Eigenvalues --- 0.12312 0.12739 0.13732 0.13903 0.14348 Eigenvalues --- 0.15467 0.17565 0.20474 0.21226 0.24312 Eigenvalues --- 0.26065 0.27876 0.27888 0.28508 0.28909 Eigenvalues --- 0.29420 0.30909 0.31408 0.33173 0.33650 Eigenvalues --- 0.33690 0.34117 0.34178 0.34262 0.35359 Eigenvalues --- 0.35772 0.36118 0.37510 0.41939 0.44330 Eigenvalues --- 0.47647 0.84576 0.88100 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R1 1 -0.58058 -0.55567 0.15711 -0.14392 0.13778 R13 D1 D4 D75 D48 1 0.13540 0.12682 0.12577 0.12482 -0.12333 RFO step: Lambda0=5.897028321D-08 Lambda=-4.42165741D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01183401 RMS(Int)= 0.00005490 Iteration 2 RMS(Cart)= 0.00006505 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58961 -0.00006 0.00000 -0.00135 -0.00136 2.58825 R2 2.64155 -0.00017 0.00000 -0.00081 -0.00081 2.64073 R3 2.02811 -0.00006 0.00000 -0.00018 -0.00018 2.02793 R4 2.87088 0.00001 0.00000 -0.00157 -0.00156 2.86932 R5 2.02978 -0.00008 0.00000 -0.00042 -0.00042 2.02937 R6 4.25773 0.00036 0.00000 0.02569 0.02568 4.28342 R7 2.94600 -0.00014 0.00000 -0.00046 -0.00044 2.94556 R8 2.04911 0.00029 0.00000 0.00159 0.00159 2.05070 R9 2.03809 0.00027 0.00000 0.00184 0.00184 2.03992 R10 2.86953 0.00007 0.00000 0.00103 0.00104 2.87057 R11 2.04931 0.00029 0.00000 0.00115 0.00115 2.05046 R12 2.03832 0.00020 0.00000 0.00130 0.00130 2.03962 R13 2.58784 0.00025 0.00000 0.00224 0.00224 2.59008 R14 2.02962 -0.00006 0.00000 -0.00006 -0.00006 2.02957 R15 4.28477 0.00020 0.00000 -0.02559 -0.02560 4.25918 R16 2.02809 -0.00006 0.00000 -0.00016 -0.00016 2.02793 R17 2.79792 0.00015 0.00000 0.00284 0.00285 2.80077 R18 2.25071 0.00037 0.00000 0.00051 0.00051 2.25123 R19 2.63798 0.00011 0.00000 -0.00194 -0.00193 2.63605 R20 2.59345 0.00065 0.00000 0.00216 0.00214 2.59558 R21 2.00902 0.00006 0.00000 0.00078 0.00078 2.00980 R22 2.80031 0.00007 0.00000 -0.00180 -0.00182 2.79850 R23 2.00959 -0.00003 0.00000 -0.00043 -0.00043 2.00916 R24 2.25042 0.00050 0.00000 0.00113 0.00113 2.25155 R25 2.63606 0.00020 0.00000 0.00201 0.00200 2.63805 A1 2.07650 0.00003 0.00000 0.00033 0.00033 2.07684 A2 2.09598 -0.00003 0.00000 0.00004 0.00003 2.09601 A3 2.08353 0.00000 0.00000 0.00006 0.00005 2.08358 A4 2.08610 -0.00004 0.00000 0.00171 0.00169 2.08779 A5 2.09549 -0.00002 0.00000 0.00046 0.00045 2.09594 A6 1.64589 -0.00009 0.00000 -0.00314 -0.00313 1.64276 A7 2.02361 0.00004 0.00000 0.00146 0.00146 2.02507 A8 1.72487 0.00018 0.00000 -0.00590 -0.00592 1.71896 A9 1.71296 -0.00005 0.00000 0.00030 0.00031 1.71327 A10 1.96496 0.00007 0.00000 -0.00005 -0.00005 1.96491 A11 1.84875 -0.00004 0.00000 0.00075 0.00075 1.84950 A12 1.94636 -0.00004 0.00000 -0.00266 -0.00266 1.94370 A13 1.89399 -0.00003 0.00000 0.00008 0.00008 1.89407 A14 1.94889 -0.00003 0.00000 0.00113 0.00112 1.95001 A15 1.85379 0.00007 0.00000 0.00087 0.00087 1.85466 A16 1.96483 -0.00001 0.00000 0.00042 0.00042 1.96525 A17 1.89455 -0.00006 0.00000 -0.00072 -0.00072 1.89383 A18 1.95099 -0.00010 0.00000 -0.00239 -0.00240 1.94860 A19 1.85026 0.00001 0.00000 -0.00058 -0.00058 1.84968 A20 1.94354 0.00008 0.00000 0.00138 0.00138 1.94492 A21 1.85255 0.00009 0.00000 0.00205 0.00205 1.85459 A22 2.08872 -0.00012 0.00000 -0.00156 -0.00158 2.08713 A23 2.02423 0.00008 0.00000 -0.00047 -0.00048 2.02375 A24 1.71760 0.00025 0.00000 0.00610 0.00609 1.72369 A25 2.09657 0.00000 0.00000 -0.00165 -0.00166 2.09491 A26 1.64269 -0.00008 0.00000 0.00197 0.00197 1.64466 A27 1.71294 -0.00007 0.00000 0.00102 0.00103 1.71398 A28 2.07674 0.00003 0.00000 0.00000 0.00000 2.07674 A29 2.08371 -0.00002 0.00000 -0.00027 -0.00028 2.08343 A30 2.09622 -0.00002 0.00000 -0.00075 -0.00075 2.09547 A31 2.28899 0.00002 0.00000 -0.00146 -0.00146 2.28753 A32 1.86136 0.00004 0.00000 0.00046 0.00045 1.86181 A33 2.13264 -0.00005 0.00000 0.00102 0.00103 2.13366 A34 1.67765 0.00033 0.00000 0.00261 0.00265 1.68030 A35 1.87269 -0.00012 0.00000 0.00314 0.00309 1.87577 A36 1.57556 -0.00003 0.00000 0.00915 0.00918 1.58474 A37 1.88564 -0.00003 0.00000 -0.00091 -0.00095 1.88469 A38 2.09271 -0.00012 0.00000 -0.00461 -0.00466 2.08805 A39 2.21032 0.00008 0.00000 -0.00179 -0.00183 2.20849 A40 1.87679 -0.00007 0.00000 -0.00349 -0.00355 1.87324 A41 1.67608 0.00032 0.00000 0.00784 0.00788 1.68396 A42 1.58492 -0.00015 0.00000 -0.01106 -0.01104 1.57388 A43 1.88490 -0.00012 0.00000 0.00034 0.00032 1.88522 A44 2.20876 0.00011 0.00000 0.00173 0.00170 2.21045 A45 2.08884 -0.00001 0.00000 0.00199 0.00201 2.09085 A46 2.28770 0.00001 0.00000 0.00094 0.00097 2.28866 A47 1.86102 0.00010 0.00000 0.00125 0.00120 1.86223 A48 2.13427 -0.00011 0.00000 -0.00219 -0.00216 2.13211 A49 1.92306 0.00004 0.00000 0.00053 0.00049 1.92355 D1 0.61347 -0.00001 0.00000 -0.00599 -0.00599 0.60747 D2 -2.95865 -0.00003 0.00000 0.00389 0.00390 -2.95475 D3 -1.17861 -0.00015 0.00000 0.00242 0.00245 -1.17616 D4 -2.77794 0.00003 0.00000 -0.00407 -0.00408 -2.78202 D5 -0.06687 0.00000 0.00000 0.00581 0.00581 -0.06106 D6 1.71317 -0.00012 0.00000 0.00434 0.00436 1.71753 D7 -0.00368 0.00005 0.00000 0.00893 0.00893 0.00524 D8 2.89291 0.00003 0.00000 0.00418 0.00417 2.89708 D9 -2.89727 0.00002 0.00000 0.00702 0.00703 -2.89024 D10 -0.00068 0.00000 0.00000 0.00228 0.00228 0.00160 D11 -0.57676 -0.00002 0.00000 -0.00036 -0.00036 -0.57711 D12 1.49057 -0.00005 0.00000 0.00019 0.00019 1.49077 D13 -2.78326 0.00000 0.00000 0.00032 0.00032 -2.78294 D14 2.97819 0.00001 0.00000 -0.00960 -0.00961 2.96859 D15 -1.23766 -0.00001 0.00000 -0.00906 -0.00906 -1.24672 D16 0.77169 0.00003 0.00000 -0.00893 -0.00893 0.76276 D17 1.17016 -0.00003 0.00000 -0.00717 -0.00718 1.16298 D18 -3.04570 -0.00006 0.00000 -0.00663 -0.00663 -3.05233 D19 -1.03634 -0.00001 0.00000 -0.00650 -0.00650 -1.04285 D20 1.01455 0.00006 0.00000 -0.01382 -0.01377 1.00078 D21 2.95276 0.00003 0.00000 -0.01130 -0.01129 2.94147 D22 -1.23663 0.00002 0.00000 -0.01012 -0.01014 -1.24677 D23 -1.09352 0.00008 0.00000 -0.01381 -0.01377 -1.10729 D24 0.84469 0.00006 0.00000 -0.01129 -0.01129 0.83340 D25 2.93848 0.00005 0.00000 -0.01011 -0.01014 2.92834 D26 3.13016 0.00001 0.00000 -0.01396 -0.01392 3.11624 D27 -1.21482 -0.00001 0.00000 -0.01144 -0.01144 -1.22626 D28 0.87897 -0.00002 0.00000 -0.01026 -0.01029 0.86868 D29 0.00284 -0.00003 0.00000 0.00310 0.00310 0.00595 D30 2.04559 -0.00006 0.00000 0.00217 0.00217 2.04776 D31 -2.20012 -0.00005 0.00000 0.00284 0.00285 -2.19727 D32 -2.03775 0.00000 0.00000 0.00215 0.00215 -2.03560 D33 0.00499 -0.00004 0.00000 0.00122 0.00122 0.00621 D34 2.04247 -0.00002 0.00000 0.00189 0.00189 2.04437 D35 2.20799 -0.00005 0.00000 0.00039 0.00039 2.20838 D36 -2.03245 -0.00008 0.00000 -0.00054 -0.00054 -2.03299 D37 0.00503 -0.00007 0.00000 0.00013 0.00013 0.00517 D38 0.57118 0.00003 0.00000 -0.00185 -0.00185 0.56933 D39 -2.97252 -0.00008 0.00000 -0.01177 -0.01177 -2.98429 D40 -1.16825 0.00000 0.00000 -0.00746 -0.00744 -1.17569 D41 -1.49771 0.00010 0.00000 -0.00084 -0.00084 -1.49855 D42 1.24177 -0.00001 0.00000 -0.01076 -0.01076 1.23101 D43 3.04605 0.00007 0.00000 -0.00645 -0.00644 3.03961 D44 2.77814 -0.00005 0.00000 -0.00362 -0.00363 2.77451 D45 -0.76556 -0.00016 0.00000 -0.01354 -0.01354 -0.77910 D46 1.03872 -0.00008 0.00000 -0.00923 -0.00922 1.02950 D47 -0.60713 -0.00006 0.00000 -0.00439 -0.00439 -0.61153 D48 2.78126 -0.00004 0.00000 0.00032 0.00033 2.78159 D49 2.95335 0.00003 0.00000 0.00567 0.00566 2.95901 D50 0.05856 0.00005 0.00000 0.01039 0.01038 0.06894 D51 1.17506 0.00016 0.00000 0.00361 0.00358 1.17865 D52 -1.71973 0.00018 0.00000 0.00832 0.00830 -1.71143 D53 -0.83434 -0.00016 0.00000 -0.01485 -0.01485 -0.84919 D54 1.10429 -0.00010 0.00000 -0.01411 -0.01414 1.09015 D55 -2.93095 -0.00006 0.00000 -0.01154 -0.01155 -2.94250 D56 -2.94312 -0.00006 0.00000 -0.01473 -0.01473 -2.95785 D57 -1.00449 0.00000 0.00000 -0.01399 -0.01402 -1.01850 D58 1.24346 0.00004 0.00000 -0.01141 -0.01142 1.23204 D59 1.22403 -0.00004 0.00000 -0.01363 -0.01362 1.21042 D60 -3.12052 0.00002 0.00000 -0.01289 -0.01291 -3.13343 D61 -0.87257 0.00006 0.00000 -0.01032 -0.01031 -0.88289 D62 -1.26173 -0.00009 0.00000 -0.00068 -0.00071 -1.26244 D63 3.09370 -0.00008 0.00000 -0.00486 -0.00484 3.08887 D64 0.37633 0.00005 0.00000 0.01081 0.01080 0.38713 D65 1.85807 0.00004 0.00000 0.00067 0.00063 1.85870 D66 -0.06968 0.00005 0.00000 -0.00351 -0.00350 -0.07318 D67 -2.78705 0.00018 0.00000 0.01216 0.01213 -2.77491 D68 0.12187 -0.00014 0.00000 -0.00755 -0.00756 0.11431 D69 -3.03911 -0.00002 0.00000 -0.00639 -0.00640 -3.04551 D70 -0.00583 0.00003 0.00000 0.01605 0.01604 0.01022 D71 -1.79690 -0.00026 0.00000 0.00851 0.00850 -1.78840 D72 1.82039 -0.00018 0.00000 -0.00093 -0.00096 1.81944 D73 1.78566 0.00033 0.00000 0.01989 0.01989 1.80555 D74 -0.00542 0.00005 0.00000 0.01235 0.01234 0.00693 D75 -2.67131 0.00013 0.00000 0.00291 0.00289 -2.66842 D76 -1.81677 0.00013 0.00000 0.00200 0.00201 -1.81475 D77 2.67534 -0.00015 0.00000 -0.00554 -0.00553 2.66981 D78 0.00945 -0.00007 0.00000 -0.01498 -0.01498 -0.00553 D79 1.26758 0.00000 0.00000 -0.01595 -0.01591 1.25167 D80 -1.85272 -0.00015 0.00000 -0.01632 -0.01628 -1.86900 D81 -3.08421 0.00002 0.00000 -0.01659 -0.01660 -3.10081 D82 0.07867 -0.00013 0.00000 -0.01696 -0.01697 0.06170 D83 -0.37986 -0.00001 0.00000 -0.00796 -0.00797 -0.38783 D84 2.78302 -0.00016 0.00000 -0.00833 -0.00834 2.77468 D85 -0.12506 0.00016 0.00000 0.01481 0.01483 -0.11023 D86 3.03552 0.00002 0.00000 0.01444 0.01446 3.04998 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.045457 0.001800 NO RMS Displacement 0.011842 0.001200 NO Predicted change in Energy=-2.228433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326151 -0.697483 -0.616305 2 6 0 -1.392411 -1.365739 0.130345 3 6 0 -0.938871 -0.786242 1.458484 4 6 0 -0.927688 0.772444 1.458843 5 6 0 -1.380881 1.359790 0.133277 6 6 0 -2.322612 0.699924 -0.612571 7 1 0 -2.893311 -1.220543 -1.362196 8 1 0 -1.265125 -2.425302 0.010456 9 1 0 -1.660400 -1.125979 2.194420 10 1 0 -1.639663 1.121833 2.199359 11 1 0 -1.252238 2.420077 0.020495 12 1 0 -2.888341 1.229685 -1.354809 13 1 0 0.033485 1.163625 1.755581 14 1 0 0.014641 -1.192773 1.759862 15 6 0 1.417090 1.152860 -0.234413 16 6 0 0.347034 0.688034 -1.148494 17 6 0 0.353469 -0.685471 -1.145198 18 6 0 1.420404 -1.136255 -0.222424 19 1 0 0.022724 1.317789 -1.941807 20 1 0 0.031300 -1.323525 -1.932275 21 8 0 1.798211 2.250043 0.030410 22 8 0 1.803319 -2.228902 0.058821 23 8 0 1.961545 0.012802 0.356925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369644 0.000000 3 C 2.497434 1.518377 0.000000 4 C 2.902176 2.559824 1.558726 0.000000 5 C 2.384907 2.725555 2.560664 1.519041 0.000000 6 C 1.397417 2.384148 2.900465 2.498365 1.370609 7 H 1.073133 2.121665 3.459002 3.974158 3.343950 8 H 2.122255 1.073894 2.211277 3.526651 3.788853 9 H 2.920104 2.095163 1.085185 2.163781 3.241217 10 H 3.421862 3.244991 2.163505 1.085055 2.095778 11 H 3.358271 3.790002 3.527959 2.211080 1.074001 12 H 2.139023 3.343608 3.972281 3.459750 2.122207 13 H 3.828505 3.327499 2.199027 1.079319 2.161199 14 H 3.372060 2.159869 1.079482 2.200153 3.332992 15 C 4.193027 3.790737 3.489495 2.917160 2.829604 16 C 3.057581 2.979778 3.259352 2.903489 2.253859 17 C 2.731343 2.266687 2.908514 3.247754 2.970784 18 C 3.792669 2.844122 2.917900 3.461694 3.768813 19 H 3.366822 3.673927 4.112614 3.572829 2.505563 20 H 2.771513 2.506618 3.567513 4.100296 3.668915 21 O 5.110432 4.823270 4.330131 3.413831 3.302992 22 O 4.455734 3.311020 3.399990 4.292615 4.798269 23 O 4.453765 3.633281 3.203797 3.184171 3.610568 6 7 8 9 10 6 C 0.000000 7 H 2.139119 0.000000 8 H 3.357600 2.446754 0.000000 9 H 3.413450 3.765439 2.571805 0.000000 10 H 2.924273 4.443313 4.184942 2.247914 0.000000 11 H 2.122592 4.225999 4.845406 4.179361 2.565732 12 H 1.073132 2.450244 4.225838 4.433285 3.768678 13 H 3.372589 4.896011 4.196694 2.881686 1.731505 14 H 3.830599 4.266638 2.493462 1.731781 2.878764 15 C 3.785965 5.048217 4.478558 4.534676 3.907422 16 C 2.722933 3.766718 3.692571 4.300640 3.917047 17 C 3.060134 3.297722 2.642422 3.924635 4.292433 18 C 4.187354 4.462546 2.987966 3.915685 4.508658 19 H 2.765723 3.909262 4.413685 5.090509 4.466675 20 H 3.372961 2.981433 2.582408 4.464357 5.083531 21 O 4.449435 5.999558 5.589568 5.295512 4.218550 22 O 5.104126 5.009432 3.075104 4.215991 5.259606 23 O 4.445903 5.295861 4.059038 4.218020 4.194425 11 12 13 14 15 11 H 0.000000 12 H 2.446493 0.000000 13 H 2.498455 4.268016 0.000000 14 H 4.205123 4.898651 2.356476 0.000000 15 C 2.965827 4.449487 2.423748 3.383192 0.000000 16 C 2.631383 3.286883 2.959417 3.479432 1.482103 17 C 3.685316 3.771086 3.454860 2.968422 2.310905 18 C 4.455279 5.044328 3.335490 2.430806 2.289149 19 H 2.586734 2.970964 3.700616 4.472732 2.210578 20 H 4.413086 3.921307 4.448168 3.694488 3.306907 21 O 3.055200 4.992367 2.696437 4.245598 1.191299 22 O 5.563353 5.997654 4.185755 2.677027 3.416354 23 O 4.029460 5.285095 2.645381 2.685530 1.394935 16 17 18 19 20 16 C 0.000000 17 C 1.373523 0.000000 18 C 2.310358 1.480901 0.000000 19 H 1.063539 2.181061 3.306375 0.000000 20 H 2.181827 1.063201 2.210943 2.641345 0.000000 21 O 2.436309 3.476575 3.416676 2.812667 4.443477 22 O 3.476620 2.435961 1.191470 4.444328 2.814999 23 O 2.308434 2.308650 1.395998 3.278138 3.279032 21 22 23 21 O 0.000000 22 O 4.479038 0.000000 23 O 2.266834 2.266967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307471 0.667505 -0.662477 2 6 0 1.394477 1.352916 0.094211 3 6 0 0.956801 0.789758 1.434645 4 6 0 0.927307 -0.768629 1.448279 5 6 0 1.350966 -1.372167 0.120221 6 6 0 2.287572 -0.729684 -0.646951 7 1 0 2.867977 1.177652 -1.422212 8 1 0 1.277633 2.412900 -0.032401 9 1 0 1.694680 1.126909 2.155402 10 1 0 1.647612 -1.120382 2.179563 11 1 0 1.207971 -2.431738 0.018534 12 1 0 2.834337 -1.272200 -1.394171 13 1 0 -0.033214 -1.145906 1.764493 14 1 0 0.013393 1.210057 1.748671 15 6 0 -1.450226 -1.134995 -0.201852 16 6 0 -0.390474 -0.690435 -1.137758 17 6 0 -0.380709 0.683030 -1.145885 18 6 0 -1.426431 1.154019 -0.209028 19 1 0 -0.087120 -1.330483 -1.931124 20 1 0 -0.064490 1.310736 -1.943624 21 8 0 -1.839658 -2.225360 0.078577 22 8 0 -1.791642 2.253412 0.069465 23 8 0 -1.971113 0.016266 0.389012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022493 0.9007046 0.6863888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2226721837 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.005563 -0.000506 0.008394 Ang= 1.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603584248 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0019 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 -0.000200523 0.000076906 -0.000009206 2 6 0.000518910 0.000022814 -0.000182464 3 6 0.000019525 -0.000245620 0.000259235 4 6 0.000092396 0.000208659 0.000264406 5 6 -0.000225131 -0.000062091 -0.000042173 6 6 0.000152702 0.000094426 -0.000017408 7 1 -0.000019130 0.000004984 -0.000003339 8 1 -0.000076821 -0.000045537 0.000060443 9 1 0.000214843 0.000070509 -0.000117667 10 1 0.000176386 -0.000056150 -0.000144227 11 1 0.000063307 -0.000007737 -0.000026705 12 1 -0.000039327 0.000026647 0.000024518 13 1 -0.000275991 -0.000086841 -0.000045188 14 1 -0.000247098 0.000126587 -0.000112456 15 6 0.000037767 0.000226300 -0.000039564 16 6 0.000227506 -0.000169318 -0.000184204 17 6 -0.000284186 0.000220240 0.000245469 18 6 0.000279150 -0.000392720 0.000186208 19 1 -0.000045524 -0.000058886 0.000122342 20 1 0.000050456 -0.000002137 -0.000060350 21 8 -0.000088499 -0.000260413 -0.000105289 22 8 -0.000096298 0.000419323 -0.000202245 23 8 -0.000234420 -0.000109946 0.000129864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518910 RMS 0.000172429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463231 RMS 0.000076554 Search for a saddle point. Step number 8 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 0.00053 0.00437 0.00763 0.01040 Eigenvalues --- 0.01530 0.01624 0.01820 0.02005 0.02126 Eigenvalues --- 0.02474 0.02939 0.03319 0.03970 0.04094 Eigenvalues --- 0.04327 0.04467 0.04591 0.04863 0.04874 Eigenvalues --- 0.05278 0.05378 0.05923 0.06103 0.07847 Eigenvalues --- 0.08542 0.09045 0.09190 0.09942 0.10341 Eigenvalues --- 0.12316 0.12741 0.13732 0.13901 0.14350 Eigenvalues --- 0.15471 0.17570 0.20480 0.21227 0.24326 Eigenvalues --- 0.26077 0.27878 0.27891 0.28518 0.28910 Eigenvalues --- 0.29425 0.30909 0.31534 0.33187 0.33658 Eigenvalues --- 0.33690 0.34117 0.34182 0.34294 0.35366 Eigenvalues --- 0.35774 0.36150 0.37515 0.41958 0.44332 Eigenvalues --- 0.47642 0.84582 0.88276 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R1 1 -0.57332 -0.56309 0.15650 -0.14360 0.13649 R13 D1 D4 D77 D48 1 0.13440 0.12622 0.12574 -0.12419 -0.12410 RFO step: Lambda0=1.532135301D-07 Lambda=-1.45142252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01028316 RMS(Int)= 0.00003632 Iteration 2 RMS(Cart)= 0.00004738 RMS(Int)= 0.00001055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58825 0.00020 0.00000 0.00075 0.00075 2.58900 R2 2.64073 0.00002 0.00000 0.00027 0.00027 2.64101 R3 2.02793 0.00001 0.00000 0.00001 0.00001 2.02794 R4 2.86932 0.00002 0.00000 0.00091 0.00091 2.87023 R5 2.02937 0.00003 0.00000 0.00014 0.00014 2.02950 R6 4.28342 -0.00020 0.00000 -0.01196 -0.01197 4.27145 R7 2.94556 0.00004 0.00000 0.00015 0.00016 2.94573 R8 2.05070 -0.00024 0.00000 -0.00072 -0.00072 2.04998 R9 2.03992 -0.00030 0.00000 -0.00094 -0.00094 2.03899 R10 2.87057 0.00005 0.00000 -0.00056 -0.00056 2.87001 R11 2.05046 -0.00023 0.00000 -0.00045 -0.00045 2.05001 R12 2.03962 -0.00029 0.00000 -0.00056 -0.00056 2.03906 R13 2.59008 -0.00013 0.00000 -0.00106 -0.00106 2.58902 R14 2.02957 0.00000 0.00000 -0.00008 -0.00008 2.02949 R15 4.25918 0.00002 0.00000 0.01346 0.01346 4.27264 R16 2.02793 0.00002 0.00000 0.00001 0.00001 2.02794 R17 2.80077 -0.00013 0.00000 -0.00114 -0.00114 2.79963 R18 2.25123 -0.00029 0.00000 -0.00022 -0.00022 2.25101 R19 2.63605 0.00003 0.00000 0.00117 0.00117 2.63722 R20 2.59558 -0.00022 0.00000 -0.00055 -0.00056 2.59502 R21 2.00980 -0.00011 0.00000 -0.00041 -0.00041 2.00938 R22 2.79850 0.00004 0.00000 0.00100 0.00100 2.79950 R23 2.00916 0.00003 0.00000 0.00019 0.00019 2.00935 R24 2.25155 -0.00046 0.00000 -0.00053 -0.00053 2.25102 R25 2.63805 -0.00012 0.00000 -0.00089 -0.00089 2.63716 A1 2.07684 -0.00003 0.00000 -0.00005 -0.00005 2.07679 A2 2.09601 0.00002 0.00000 -0.00028 -0.00028 2.09573 A3 2.08358 0.00000 0.00000 -0.00004 -0.00004 2.08354 A4 2.08779 -0.00003 0.00000 -0.00006 -0.00006 2.08772 A5 2.09594 0.00001 0.00000 -0.00050 -0.00050 2.09544 A6 1.64276 0.00004 0.00000 0.00055 0.00055 1.64331 A7 2.02507 0.00000 0.00000 -0.00090 -0.00090 2.02417 A8 1.71896 -0.00002 0.00000 0.00262 0.00261 1.72156 A9 1.71327 0.00003 0.00000 0.00044 0.00045 1.71372 A10 1.96491 -0.00001 0.00000 0.00023 0.00022 1.96513 A11 1.84950 0.00005 0.00000 0.00027 0.00027 1.84977 A12 1.94370 -0.00002 0.00000 0.00089 0.00089 1.94459 A13 1.89407 -0.00002 0.00000 -0.00002 -0.00001 1.89406 A14 1.95001 0.00001 0.00000 -0.00122 -0.00122 1.94879 A15 1.85466 -0.00001 0.00000 -0.00011 -0.00011 1.85455 A16 1.96525 -0.00001 0.00000 -0.00027 -0.00029 1.96497 A17 1.89383 0.00003 0.00000 0.00022 0.00023 1.89406 A18 1.94860 -0.00001 0.00000 0.00054 0.00054 1.94914 A19 1.84968 0.00000 0.00000 0.00012 0.00012 1.84980 A20 1.94492 0.00001 0.00000 -0.00072 -0.00071 1.94421 A21 1.85459 -0.00002 0.00000 0.00014 0.00014 1.85473 A22 2.08713 0.00006 0.00000 0.00009 0.00008 2.08722 A23 2.02375 -0.00002 0.00000 0.00073 0.00074 2.02448 A24 1.72369 -0.00008 0.00000 -0.00279 -0.00280 1.72089 A25 2.09491 -0.00002 0.00000 0.00041 0.00041 2.09532 A26 1.64466 0.00002 0.00000 -0.00028 -0.00028 1.64437 A27 1.71398 0.00003 0.00000 0.00007 0.00008 1.71406 A28 2.07674 0.00000 0.00000 0.00005 0.00005 2.07678 A29 2.08343 0.00000 0.00000 0.00004 0.00004 2.08346 A30 2.09547 0.00000 0.00000 0.00041 0.00041 2.09588 A31 2.28753 -0.00003 0.00000 0.00064 0.00064 2.28817 A32 1.86181 0.00001 0.00000 0.00004 0.00004 1.86185 A33 2.13366 0.00002 0.00000 -0.00067 -0.00066 2.13300 A34 1.68030 -0.00006 0.00000 0.00268 0.00271 1.68301 A35 1.87577 0.00003 0.00000 -0.00091 -0.00096 1.87482 A36 1.58474 -0.00001 0.00000 -0.00676 -0.00675 1.57800 A37 1.88469 0.00001 0.00000 0.00022 0.00021 1.88489 A38 2.08805 0.00002 0.00000 0.00151 0.00150 2.08955 A39 2.20849 -0.00001 0.00000 0.00111 0.00110 2.20959 A40 1.87324 0.00004 0.00000 0.00110 0.00105 1.87429 A41 1.68396 -0.00006 0.00000 -0.00368 -0.00365 1.68031 A42 1.57388 0.00005 0.00000 0.00654 0.00655 1.58044 A43 1.88522 0.00005 0.00000 -0.00002 -0.00003 1.88519 A44 2.21045 -0.00005 0.00000 -0.00102 -0.00102 2.20944 A45 2.09085 -0.00001 0.00000 -0.00127 -0.00127 2.08958 A46 2.28866 0.00000 0.00000 -0.00052 -0.00051 2.28815 A47 1.86223 -0.00005 0.00000 -0.00052 -0.00053 1.86169 A48 2.13211 0.00005 0.00000 0.00105 0.00106 2.13317 A49 1.92355 -0.00002 0.00000 -0.00025 -0.00026 1.92329 D1 0.60747 0.00004 0.00000 0.00189 0.00189 0.60936 D2 -2.95475 -0.00001 0.00000 -0.00224 -0.00224 -2.95699 D3 -1.17616 0.00005 0.00000 -0.00149 -0.00147 -1.17764 D4 -2.78202 0.00001 0.00000 0.00020 0.00019 -2.78183 D5 -0.06106 -0.00004 0.00000 -0.00393 -0.00393 -0.06499 D6 1.71753 0.00002 0.00000 -0.00318 -0.00316 1.71436 D7 0.00524 -0.00004 0.00000 -0.00607 -0.00607 -0.00082 D8 2.89708 -0.00003 0.00000 -0.00381 -0.00381 2.89326 D9 -2.89024 -0.00002 0.00000 -0.00436 -0.00435 -2.89459 D10 0.00160 -0.00001 0.00000 -0.00210 -0.00210 -0.00050 D11 -0.57711 -0.00001 0.00000 0.00606 0.00606 -0.57105 D12 1.49077 -0.00001 0.00000 0.00633 0.00633 1.49710 D13 -2.78294 0.00000 0.00000 0.00680 0.00680 -2.77614 D14 2.96859 0.00003 0.00000 0.00994 0.00994 2.97852 D15 -1.24672 0.00004 0.00000 0.01021 0.01021 -1.23651 D16 0.76276 0.00005 0.00000 0.01068 0.01068 0.77344 D17 1.16298 0.00002 0.00000 0.00827 0.00826 1.17124 D18 -3.05233 0.00002 0.00000 0.00854 0.00853 -3.04379 D19 -1.04285 0.00003 0.00000 0.00901 0.00900 -1.03384 D20 1.00078 -0.00004 0.00000 0.01273 0.01274 1.01352 D21 2.94147 -0.00001 0.00000 0.01158 0.01158 2.95305 D22 -1.24677 -0.00002 0.00000 0.01091 0.01091 -1.23587 D23 -1.10729 -0.00002 0.00000 0.01221 0.01223 -1.09506 D24 0.83340 0.00002 0.00000 0.01106 0.01107 0.84447 D25 2.92834 0.00001 0.00000 0.01040 0.01040 2.93874 D26 3.11624 -0.00002 0.00000 0.01241 0.01242 3.12866 D27 -1.22626 0.00002 0.00000 0.01126 0.01126 -1.21500 D28 0.86868 0.00001 0.00000 0.01059 0.01058 0.87927 D29 0.00595 0.00002 0.00000 -0.00895 -0.00894 -0.00300 D30 2.04776 0.00003 0.00000 -0.00882 -0.00882 2.03894 D31 -2.19727 0.00002 0.00000 -0.00820 -0.00820 -2.20547 D32 -2.03560 -0.00003 0.00000 -0.00940 -0.00940 -2.04500 D33 0.00621 -0.00001 0.00000 -0.00927 -0.00927 -0.00306 D34 2.04437 -0.00002 0.00000 -0.00865 -0.00865 2.03572 D35 2.20838 -0.00001 0.00000 -0.00855 -0.00855 2.19983 D36 -2.03299 0.00001 0.00000 -0.00842 -0.00842 -2.04141 D37 0.00517 -0.00001 0.00000 -0.00780 -0.00780 -0.00264 D38 0.56933 0.00003 0.00000 0.00618 0.00618 0.57551 D39 -2.98429 0.00005 0.00000 0.00939 0.00940 -2.97489 D40 -1.17569 0.00003 0.00000 0.00817 0.00819 -1.16751 D41 -1.49855 -0.00001 0.00000 0.00599 0.00598 -1.49257 D42 1.23101 0.00001 0.00000 0.00920 0.00920 1.24021 D43 3.03961 0.00000 0.00000 0.00798 0.00799 3.04760 D44 2.77451 0.00001 0.00000 0.00612 0.00611 2.78063 D45 -0.77910 0.00003 0.00000 0.00933 0.00933 -0.76978 D46 1.02950 0.00001 0.00000 0.00811 0.00811 1.03761 D47 -0.61153 0.00000 0.00000 0.00173 0.00173 -0.60979 D48 2.78159 -0.00001 0.00000 -0.00049 -0.00048 2.78110 D49 2.95901 -0.00002 0.00000 -0.00168 -0.00168 2.95733 D50 0.06894 -0.00004 0.00000 -0.00390 -0.00390 0.06504 D51 1.17865 -0.00006 0.00000 -0.00167 -0.00169 1.17696 D52 -1.71143 -0.00007 0.00000 -0.00389 -0.00391 -1.71533 D53 -0.84919 0.00004 0.00000 0.01139 0.01139 -0.83781 D54 1.09015 0.00003 0.00000 0.01243 0.01241 1.10256 D55 -2.94250 0.00003 0.00000 0.01057 0.01057 -2.93193 D56 -2.95785 -0.00001 0.00000 0.01186 0.01186 -2.94599 D57 -1.01850 -0.00002 0.00000 0.01290 0.01288 -1.00562 D58 1.23204 -0.00003 0.00000 0.01104 0.01104 1.24308 D59 1.21042 0.00000 0.00000 0.01149 0.01149 1.22190 D60 -3.13343 -0.00001 0.00000 0.01252 0.01251 -3.12092 D61 -0.88289 -0.00001 0.00000 0.01066 0.01067 -0.87222 D62 -1.26244 0.00002 0.00000 0.00343 0.00340 -1.25903 D63 3.08887 0.00001 0.00000 0.00332 0.00333 3.09220 D64 0.38713 -0.00003 0.00000 -0.00263 -0.00263 0.38450 D65 1.85870 -0.00001 0.00000 0.00412 0.00408 1.86279 D66 -0.07318 -0.00002 0.00000 0.00400 0.00401 -0.06917 D67 -2.77491 -0.00006 0.00000 -0.00194 -0.00195 -2.77686 D68 0.11431 0.00008 0.00000 0.00216 0.00216 0.11647 D69 -3.04551 0.00005 0.00000 0.00279 0.00278 -3.04273 D70 0.01022 -0.00002 0.00000 -0.01459 -0.01459 -0.00438 D71 -1.78840 0.00002 0.00000 -0.01090 -0.01090 -1.79931 D72 1.81944 0.00006 0.00000 -0.00540 -0.00541 1.81403 D73 1.80555 -0.00007 0.00000 -0.01186 -0.01185 1.79369 D74 0.00693 -0.00003 0.00000 -0.00816 -0.00816 -0.00124 D75 -2.66842 0.00000 0.00000 -0.00266 -0.00267 -2.67109 D76 -1.81475 -0.00002 0.00000 -0.00528 -0.00527 -1.82002 D77 2.66981 0.00002 0.00000 -0.00158 -0.00158 2.66823 D78 -0.00553 0.00005 0.00000 0.00392 0.00392 -0.00162 D79 1.25167 0.00004 0.00000 0.01074 0.01077 1.26245 D80 -1.86900 0.00006 0.00000 0.00977 0.00981 -1.85920 D81 -3.10081 0.00006 0.00000 0.01049 0.01047 -3.09034 D82 0.06170 0.00008 0.00000 0.00951 0.00951 0.07121 D83 -0.38783 0.00001 0.00000 0.00548 0.00547 -0.38236 D84 2.77468 0.00003 0.00000 0.00451 0.00451 2.77918 D85 -0.11023 -0.00009 0.00000 -0.00698 -0.00697 -0.11719 D86 3.04998 -0.00007 0.00000 -0.00782 -0.00781 3.04217 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.043583 0.001800 NO RMS Displacement 0.010284 0.001200 NO Predicted change in Energy=-7.225048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323851 -0.699608 -0.613955 2 6 0 -1.385206 -1.362318 0.132214 3 6 0 -0.931273 -0.777801 1.458571 4 6 0 -0.935287 0.781005 1.458790 5 6 0 -1.388243 1.363289 0.131250 6 6 0 -2.325098 0.697953 -0.614848 7 1 0 -2.890271 -1.227040 -1.357333 8 1 0 -1.256415 -2.422243 0.016563 9 1 0 -1.645560 -1.124345 2.197826 10 1 0 -1.653618 1.123659 2.195961 11 1 0 -1.261548 2.423339 0.014489 12 1 0 -2.892109 1.223350 -1.359215 13 1 0 0.020451 1.181993 1.758893 14 1 0 0.027404 -1.173583 1.756068 15 6 0 1.419171 1.142177 -0.224563 16 6 0 0.351266 0.687726 -1.145373 17 6 0 0.349879 -0.685497 -1.148645 18 6 0 1.417845 -1.146874 -0.231468 19 1 0 0.029353 1.323916 -1.934223 20 1 0 0.025375 -1.317123 -1.940071 21 8 0 1.803603 2.235725 0.049822 22 8 0 1.801252 -2.242558 0.035758 23 8 0 1.958408 -0.004453 0.360275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370039 0.000000 3 C 2.498149 1.518860 0.000000 4 C 2.901138 2.560482 1.558812 0.000000 5 C 2.384583 2.725608 2.560247 1.518745 0.000000 6 C 1.397561 2.384578 2.901665 2.497689 1.370048 7 H 1.073139 2.121856 3.459596 3.973004 3.343916 8 H 2.122368 1.073966 2.211174 3.527597 3.789562 9 H 2.923455 2.095511 1.084802 2.163567 3.244267 10 H 3.416013 3.242095 2.163580 1.084819 2.095442 11 H 3.358009 3.789505 3.527287 2.211270 1.073961 12 H 2.139181 3.343770 3.973588 3.459187 2.121953 13 H 3.829697 3.330987 2.199265 1.079022 2.160209 14 H 3.371952 2.160553 1.078986 2.198992 3.328634 15 C 4.189751 3.776813 3.470424 2.916779 2.838497 16 C 3.059959 2.974936 3.251645 2.906129 2.260982 17 C 2.726706 2.260355 2.906448 3.255918 2.976024 18 C 3.787695 2.834744 2.917328 3.480076 3.782408 19 H 3.372732 3.672463 4.105005 3.569008 2.505455 20 H 2.767449 2.507219 3.571668 4.108197 3.670599 21 O 5.108097 4.808451 4.306444 3.406306 3.309932 22 O 4.451887 3.307211 3.411247 4.319214 4.814990 23 O 4.446359 3.616015 3.186625 3.193299 3.622602 6 7 8 9 10 6 C 0.000000 7 H 2.139229 0.000000 8 H 3.358032 2.446546 0.000000 9 H 3.419601 3.768157 2.567855 0.000000 10 H 2.921089 4.436327 4.181025 2.248019 0.000000 11 H 2.122301 4.226098 4.845585 4.183358 2.569379 12 H 1.073138 2.450392 4.225945 4.440506 3.766042 13 H 3.372023 4.897613 4.201978 2.878793 1.731166 14 H 3.828597 4.267195 2.496642 1.731007 2.880393 15 C 3.790674 5.046549 4.463406 4.516378 3.911689 16 C 2.728458 3.770785 3.688718 4.295101 3.920983 17 C 3.058492 3.291716 2.637077 3.920871 4.298073 18 C 4.190464 4.453523 2.973172 3.909786 4.525663 19 H 2.770562 3.919742 4.415027 5.086564 4.464405 20 H 3.367710 2.974675 2.587024 4.466697 5.087554 21 O 4.455637 6.000274 5.573283 5.272638 4.218410 22 O 5.108489 4.998237 3.063002 4.219651 5.285265 23 O 4.448895 5.287210 4.037194 4.197540 4.205843 11 12 13 14 15 11 H 0.000000 12 H 2.446582 0.000000 13 H 2.495477 4.267002 0.000000 14 H 4.199088 4.896308 2.355588 0.000000 15 C 2.980734 4.458829 2.427365 3.350023 0.000000 16 C 2.637953 3.294253 2.964540 3.462327 1.481499 17 C 3.689774 3.768092 3.471285 2.963034 2.310348 18 C 4.470578 5.046333 3.367176 2.425765 2.289062 19 H 2.583144 2.979209 3.695852 4.455978 2.210783 20 H 4.412203 3.911919 4.464073 3.698926 3.306629 21 O 3.071090 5.005996 2.685313 4.205893 1.191185 22 O 5.581379 5.998842 4.227056 2.692343 3.416165 23 O 4.047451 5.290715 2.668233 2.654030 1.395555 16 17 18 19 20 16 C 0.000000 17 C 1.373228 0.000000 18 C 2.310535 1.481430 0.000000 19 H 1.063320 2.181194 3.306371 0.000000 20 H 2.181094 1.063302 2.210720 2.641048 0.000000 21 O 2.435995 3.476086 3.416125 2.813502 4.443478 22 O 3.476218 2.435925 1.191190 4.442993 2.813196 23 O 2.308461 2.308252 1.395526 3.278802 3.278920 21 22 23 21 O 0.000000 22 O 4.478306 0.000000 23 O 2.266880 2.266963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294979 0.708285 -0.651838 2 6 0 1.367104 1.365317 0.112599 3 6 0 0.937586 0.774558 1.444311 4 6 0 0.946424 -0.784219 1.438719 5 6 0 1.378553 -1.360245 0.101542 6 6 0 2.300532 -0.689252 -0.657901 7 1 0 2.847051 1.240197 -1.402780 8 1 0 1.233089 2.425243 0.003058 9 1 0 1.663257 1.120667 2.172601 10 1 0 1.678234 -1.127279 2.162318 11 1 0 1.253171 -2.420259 -0.016956 12 1 0 2.856434 -1.210152 -1.413720 13 1 0 -0.002832 -1.189307 1.753529 14 1 0 -0.017118 1.166230 1.759501 15 6 0 -1.435172 -1.146701 -0.205728 16 6 0 -0.384479 -0.685543 -1.142859 17 6 0 -0.387394 0.687681 -1.141095 18 6 0 -1.441043 1.142353 -0.204220 19 1 0 -0.074051 -1.317845 -1.939401 20 1 0 -0.078342 1.323197 -1.935586 21 8 0 -1.811502 -2.242446 0.071115 22 8 0 -1.823240 2.235844 0.073512 23 8 0 -1.967937 -0.003909 0.392404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022740 0.9006692 0.6864474 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2483887879 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.004657 -0.000039 -0.006391 Ang= -0.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590878 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0019 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 -0.000018580 0.000020576 -0.000003942 2 6 0.000047018 -0.000004831 -0.000008213 3 6 0.000003641 -0.000025419 0.000014686 4 6 -0.000003553 0.000007084 0.000009980 5 6 -0.000009728 -0.000026129 -0.000021666 6 6 0.000023147 0.000018898 -0.000005118 7 1 -0.000013076 -0.000003892 0.000001288 8 1 0.000002330 -0.000012570 -0.000003086 9 1 0.000022732 0.000006698 -0.000013577 10 1 0.000034975 0.000002636 -0.000008841 11 1 0.000009112 0.000009400 0.000008283 12 1 -0.000012748 0.000006687 0.000002179 13 1 -0.000010731 0.000002160 -0.000000098 14 1 -0.000018275 -0.000003862 -0.000000118 15 6 0.000026410 0.000000495 -0.000013315 16 6 -0.000011214 -0.000045862 -0.000012702 17 6 0.000002564 0.000078788 0.000041940 18 6 0.000051494 -0.000023293 0.000010612 19 1 -0.000004322 -0.000014869 -0.000002471 20 1 0.000001416 -0.000006044 -0.000005926 21 8 -0.000028834 -0.000022596 0.000000657 22 8 -0.000032885 0.000048258 -0.000004578 23 8 -0.000060894 -0.000012313 0.000014024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078788 RMS 0.000021975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072318 RMS 0.000014555 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06024 0.00097 0.00391 0.00779 0.01020 Eigenvalues --- 0.01530 0.01628 0.01819 0.02013 0.02126 Eigenvalues --- 0.02479 0.02939 0.03314 0.03969 0.04093 Eigenvalues --- 0.04325 0.04467 0.04629 0.04863 0.04883 Eigenvalues --- 0.05275 0.05378 0.05923 0.06107 0.07846 Eigenvalues --- 0.08542 0.09046 0.09190 0.09942 0.10345 Eigenvalues --- 0.12326 0.12740 0.13736 0.13902 0.14363 Eigenvalues --- 0.15470 0.17571 0.20494 0.21227 0.24333 Eigenvalues --- 0.26077 0.27878 0.27896 0.28536 0.28909 Eigenvalues --- 0.29430 0.30909 0.31640 0.33209 0.33662 Eigenvalues --- 0.33690 0.34117 0.34188 0.34309 0.35366 Eigenvalues --- 0.35774 0.36179 0.37517 0.41965 0.44338 Eigenvalues --- 0.47643 0.84583 0.88420 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R1 1 -0.57337 -0.56248 0.15668 -0.14348 0.13534 R13 D1 D4 D77 D48 1 0.13424 0.12645 0.12582 -0.12494 -0.12415 RFO step: Lambda0=3.650258935D-09 Lambda=-7.48246092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299095 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58900 0.00004 0.00000 0.00000 0.00000 2.58899 R2 2.64101 0.00001 0.00000 0.00005 0.00005 2.64106 R3 2.02794 0.00001 0.00000 0.00002 0.00002 2.02796 R4 2.87023 0.00000 0.00000 -0.00008 -0.00008 2.87015 R5 2.02950 0.00001 0.00000 0.00003 0.00003 2.02953 R6 4.27145 -0.00003 0.00000 0.00060 0.00060 4.27206 R7 2.94573 0.00001 0.00000 0.00002 0.00002 2.94575 R8 2.04998 -0.00003 0.00000 -0.00008 -0.00008 2.04990 R9 2.03899 -0.00001 0.00000 -0.00005 -0.00005 2.03894 R10 2.87001 0.00001 0.00000 0.00012 0.00012 2.87013 R11 2.05001 -0.00003 0.00000 -0.00010 -0.00010 2.04991 R12 2.03906 -0.00001 0.00000 -0.00011 -0.00011 2.03895 R13 2.58902 -0.00001 0.00000 -0.00004 -0.00004 2.58898 R14 2.02949 0.00001 0.00000 0.00004 0.00004 2.02953 R15 4.27264 -0.00003 0.00000 -0.00065 -0.00065 4.27199 R16 2.02794 0.00001 0.00000 0.00003 0.00003 2.02797 R17 2.79963 -0.00003 0.00000 -0.00013 -0.00013 2.79949 R18 2.25101 -0.00003 0.00000 -0.00004 -0.00004 2.25097 R19 2.63722 -0.00001 0.00000 -0.00004 -0.00004 2.63717 R20 2.59502 -0.00007 0.00000 -0.00019 -0.00019 2.59484 R21 2.00938 -0.00001 0.00000 -0.00003 -0.00003 2.00935 R22 2.79950 -0.00001 0.00000 0.00005 0.00005 2.79955 R23 2.00935 0.00001 0.00000 0.00003 0.00003 2.00938 R24 2.25102 -0.00006 0.00000 -0.00006 -0.00006 2.25096 R25 2.63716 -0.00003 0.00000 0.00000 0.00000 2.63716 A1 2.07679 -0.00001 0.00000 -0.00002 -0.00002 2.07677 A2 2.09573 0.00001 0.00000 0.00011 0.00011 2.09584 A3 2.08354 0.00000 0.00000 -0.00003 -0.00003 2.08351 A4 2.08772 0.00000 0.00000 -0.00027 -0.00027 2.08746 A5 2.09544 0.00000 0.00000 -0.00003 -0.00003 2.09541 A6 1.64331 0.00001 0.00000 0.00060 0.00060 1.64391 A7 2.02417 -0.00001 0.00000 0.00013 0.00013 2.02430 A8 1.72156 -0.00003 0.00000 -0.00037 -0.00037 1.72119 A9 1.71372 0.00001 0.00000 0.00015 0.00015 1.71388 A10 1.96513 0.00000 0.00000 -0.00009 -0.00010 1.96503 A11 1.84977 0.00001 0.00000 0.00005 0.00005 1.84982 A12 1.94459 -0.00001 0.00000 -0.00018 -0.00018 1.94442 A13 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A14 1.94879 0.00001 0.00000 0.00022 0.00022 1.94901 A15 1.85455 0.00000 0.00000 -0.00003 -0.00003 1.85452 A16 1.96497 0.00000 0.00000 0.00008 0.00008 1.96504 A17 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A18 1.94914 0.00000 0.00000 -0.00013 -0.00013 1.94901 A19 1.84980 0.00000 0.00000 -0.00003 -0.00003 1.84977 A20 1.94421 0.00000 0.00000 0.00023 0.00023 1.94444 A21 1.85473 -0.00001 0.00000 -0.00019 -0.00019 1.85454 A22 2.08722 0.00001 0.00000 0.00026 0.00026 2.08747 A23 2.02448 -0.00001 0.00000 -0.00021 -0.00021 2.02427 A24 1.72089 -0.00003 0.00000 0.00031 0.00031 1.72120 A25 2.09532 0.00000 0.00000 0.00011 0.00011 2.09544 A26 1.64437 0.00002 0.00000 -0.00049 -0.00049 1.64388 A27 1.71406 0.00001 0.00000 -0.00020 -0.00019 1.71386 A28 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A29 2.08346 0.00000 0.00000 0.00004 0.00004 2.08351 A30 2.09588 0.00000 0.00000 -0.00005 -0.00005 2.09582 A31 2.28817 -0.00001 0.00000 0.00000 0.00000 2.28817 A32 1.86185 0.00000 0.00000 -0.00012 -0.00012 1.86172 A33 2.13300 0.00001 0.00000 0.00012 0.00012 2.13312 A34 1.68301 -0.00004 0.00000 -0.00176 -0.00176 1.68125 A35 1.87482 0.00001 0.00000 -0.00023 -0.00024 1.87458 A36 1.57800 0.00001 0.00000 0.00130 0.00130 1.57929 A37 1.88489 0.00000 0.00000 0.00019 0.00019 1.88508 A38 2.08955 0.00001 0.00000 0.00010 0.00010 2.08966 A39 2.20959 -0.00001 0.00000 -0.00009 -0.00009 2.20951 A40 1.87429 0.00001 0.00000 0.00029 0.00029 1.87458 A41 1.68031 -0.00004 0.00000 0.00098 0.00099 1.68129 A42 1.58044 0.00001 0.00000 -0.00113 -0.00113 1.57931 A43 1.88519 0.00001 0.00000 -0.00013 -0.00013 1.88505 A44 2.20944 -0.00001 0.00000 0.00007 0.00007 2.20950 A45 2.08958 0.00001 0.00000 0.00009 0.00009 2.08966 A46 2.28815 0.00000 0.00000 0.00001 0.00001 2.28817 A47 1.86169 -0.00001 0.00000 0.00003 0.00003 1.86173 A48 2.13317 0.00001 0.00000 -0.00005 -0.00005 2.13312 A49 1.92329 0.00000 0.00000 -0.00002 -0.00002 1.92327 D1 0.60936 0.00000 0.00000 0.00025 0.00025 0.60961 D2 -2.95699 0.00000 0.00000 -0.00016 -0.00016 -2.95715 D3 -1.17764 0.00002 0.00000 0.00037 0.00038 -1.17726 D4 -2.78183 0.00000 0.00000 0.00053 0.00052 -2.78130 D5 -0.06499 0.00000 0.00000 0.00012 0.00012 -0.06487 D6 1.71436 0.00002 0.00000 0.00065 0.00065 1.71502 D7 -0.00082 0.00000 0.00000 0.00090 0.00090 0.00008 D8 2.89326 0.00000 0.00000 0.00085 0.00085 2.89411 D9 -2.89459 0.00000 0.00000 0.00060 0.00060 -2.89398 D10 -0.00050 0.00000 0.00000 0.00055 0.00055 0.00005 D11 -0.57105 0.00000 0.00000 -0.00237 -0.00237 -0.57342 D12 1.49710 0.00000 0.00000 -0.00236 -0.00236 1.49474 D13 -2.77614 0.00000 0.00000 -0.00245 -0.00245 -2.77859 D14 2.97852 0.00000 0.00000 -0.00195 -0.00195 2.97658 D15 -1.23651 0.00000 0.00000 -0.00194 -0.00194 -1.23845 D16 0.77344 -0.00001 0.00000 -0.00203 -0.00203 0.77141 D17 1.17124 0.00000 0.00000 -0.00196 -0.00196 1.16929 D18 -3.04379 0.00000 0.00000 -0.00195 -0.00195 -3.04574 D19 -1.03384 0.00000 0.00000 -0.00204 -0.00204 -1.03588 D20 1.01352 -0.00002 0.00000 -0.00411 -0.00411 1.00942 D21 2.95305 -0.00001 0.00000 -0.00381 -0.00381 2.94924 D22 -1.23587 -0.00001 0.00000 -0.00380 -0.00380 -1.23966 D23 -1.09506 -0.00002 0.00000 -0.00390 -0.00390 -1.09896 D24 0.84447 -0.00002 0.00000 -0.00360 -0.00360 0.84087 D25 2.93874 -0.00001 0.00000 -0.00359 -0.00359 2.93515 D26 3.12866 -0.00001 0.00000 -0.00398 -0.00398 3.12467 D27 -1.21500 -0.00001 0.00000 -0.00368 -0.00368 -1.21869 D28 0.87927 0.00000 0.00000 -0.00367 -0.00367 0.87560 D29 -0.00300 0.00000 0.00000 0.00313 0.00313 0.00014 D30 2.03894 0.00001 0.00000 0.00316 0.00316 2.04210 D31 -2.20547 0.00000 0.00000 0.00287 0.00287 -2.20260 D32 -2.04500 0.00000 0.00000 0.00311 0.00311 -2.04189 D33 -0.00306 0.00000 0.00000 0.00314 0.00314 0.00008 D34 2.03572 0.00000 0.00000 0.00285 0.00285 2.03857 D35 2.19983 0.00000 0.00000 0.00300 0.00300 2.20283 D36 -2.04141 0.00001 0.00000 0.00303 0.00302 -2.03839 D37 -0.00264 0.00000 0.00000 0.00274 0.00274 0.00010 D38 0.57551 0.00000 0.00000 -0.00227 -0.00227 0.57324 D39 -2.97489 0.00000 0.00000 -0.00184 -0.00184 -2.97673 D40 -1.16751 0.00000 0.00000 -0.00195 -0.00195 -1.16946 D41 -1.49257 -0.00001 0.00000 -0.00232 -0.00232 -1.49489 D42 1.24021 0.00000 0.00000 -0.00189 -0.00189 1.23832 D43 3.04760 -0.00001 0.00000 -0.00200 -0.00200 3.04560 D44 2.78063 0.00000 0.00000 -0.00220 -0.00220 2.77843 D45 -0.76978 0.00001 0.00000 -0.00176 -0.00176 -0.77154 D46 1.03761 0.00000 0.00000 -0.00188 -0.00188 1.03574 D47 -0.60979 0.00000 0.00000 0.00014 0.00014 -0.60965 D48 2.78110 0.00000 0.00000 0.00018 0.00018 2.78129 D49 2.95733 0.00000 0.00000 -0.00024 -0.00024 2.95709 D50 0.06504 0.00000 0.00000 -0.00020 -0.00020 0.06484 D51 1.17696 -0.00002 0.00000 0.00027 0.00027 1.17722 D52 -1.71533 -0.00002 0.00000 0.00031 0.00031 -1.71503 D53 -0.83781 0.00001 0.00000 -0.00334 -0.00334 -0.84115 D54 1.10256 0.00000 0.00000 -0.00387 -0.00387 1.09869 D55 -2.93193 0.00000 0.00000 -0.00349 -0.00349 -2.93542 D56 -2.94599 0.00000 0.00000 -0.00355 -0.00355 -2.94954 D57 -1.00562 -0.00001 0.00000 -0.00408 -0.00407 -1.00969 D58 1.24308 -0.00001 0.00000 -0.00370 -0.00370 1.23938 D59 1.22190 0.00000 0.00000 -0.00353 -0.00353 1.21837 D60 -3.12092 -0.00001 0.00000 -0.00405 -0.00405 -3.12497 D61 -0.87222 -0.00001 0.00000 -0.00368 -0.00368 -0.87590 D62 -1.25903 0.00001 0.00000 -0.00194 -0.00195 -1.26098 D63 3.09220 0.00001 0.00000 -0.00105 -0.00105 3.09115 D64 0.38450 0.00001 0.00000 -0.00144 -0.00144 0.38306 D65 1.86279 -0.00001 0.00000 -0.00229 -0.00229 1.86050 D66 -0.06917 -0.00001 0.00000 -0.00140 -0.00140 -0.07056 D67 -2.77686 -0.00002 0.00000 -0.00179 -0.00179 -2.77865 D68 0.11647 0.00002 0.00000 0.00085 0.00085 0.11732 D69 -3.04273 0.00000 0.00000 0.00054 0.00054 -3.04219 D70 -0.00438 0.00001 0.00000 0.00454 0.00454 0.00016 D71 -1.79931 0.00003 0.00000 0.00336 0.00336 -1.79594 D72 1.81403 0.00002 0.00000 0.00330 0.00330 1.81733 D73 1.79369 -0.00003 0.00000 0.00253 0.00253 1.79623 D74 -0.00124 0.00000 0.00000 0.00136 0.00136 0.00013 D75 -2.67109 -0.00002 0.00000 0.00130 0.00130 -2.66979 D76 -1.82002 -0.00002 0.00000 0.00303 0.00303 -1.81699 D77 2.66823 0.00001 0.00000 0.00186 0.00186 2.67009 D78 -0.00162 0.00000 0.00000 0.00179 0.00179 0.00017 D79 1.26245 -0.00001 0.00000 -0.00168 -0.00167 1.26077 D80 -1.85920 0.00001 0.00000 -0.00152 -0.00152 -1.86071 D81 -3.09034 -0.00001 0.00000 -0.00101 -0.00101 -3.09135 D82 0.07121 0.00001 0.00000 -0.00085 -0.00085 0.07035 D83 -0.38236 0.00000 0.00000 -0.00095 -0.00095 -0.38331 D84 2.77918 0.00002 0.00000 -0.00079 -0.00079 2.77839 D85 -0.11719 -0.00002 0.00000 -0.00005 -0.00005 -0.11724 D86 3.04217 0.00000 0.00000 0.00009 0.00009 3.04226 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012584 0.001800 NO RMS Displacement 0.002991 0.001200 NO Predicted change in Energy=-3.722986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324373 -0.698658 -0.614732 2 6 0 -1.386484 -1.362940 0.130986 3 6 0 -0.933021 -0.780141 1.458209 4 6 0 -0.933048 0.778681 1.458902 5 6 0 -1.386706 1.362659 0.132273 6 6 0 -2.324510 0.698929 -0.614030 7 1 0 -2.891210 -1.224772 -1.358745 8 1 0 -1.258601 -2.422873 0.014262 9 1 0 -1.649241 -1.125092 2.196278 10 1 0 -1.649226 1.122952 2.197336 11 1 0 -1.258995 2.422725 0.016574 12 1 0 -2.891488 1.225675 -1.357490 13 1 0 0.024126 1.176985 1.757800 14 1 0 0.024130 -1.178680 1.756845 15 6 0 1.418048 1.144993 -0.227475 16 6 0 0.350500 0.687199 -1.146930 17 6 0 0.350729 -0.685929 -1.147449 18 6 0 1.418342 -1.144032 -0.228180 19 1 0 0.027179 1.321342 -1.936829 20 1 0 0.027752 -1.319592 -1.937895 21 8 0 1.801740 2.239566 0.043748 22 8 0 1.802266 -2.238673 0.042417 23 8 0 1.957620 0.000365 0.360912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370037 0.000000 3 C 2.497916 1.518816 0.000000 4 C 2.901427 2.560372 1.558823 0.000000 5 C 2.384589 2.725599 2.560376 1.518808 0.000000 6 C 1.397587 2.384584 2.901389 2.497914 1.370030 7 H 1.073152 2.121930 3.459397 3.973331 3.343870 8 H 2.122362 1.073982 2.211233 3.527452 3.789536 9 H 2.922230 2.095481 1.084762 2.163564 3.243138 10 H 3.417867 3.243223 2.163567 1.084767 2.095438 11 H 3.358067 3.789539 3.527453 2.211206 1.073982 12 H 2.139244 3.343878 3.973292 3.459386 2.121916 13 H 3.829150 3.329799 2.199142 1.078966 2.160384 14 H 3.371983 2.160371 1.078961 2.199141 3.329879 15 C 4.189836 3.779368 3.474938 2.916454 2.836096 16 C 3.059212 2.975442 3.253807 2.906239 2.260640 17 C 2.727658 2.260674 2.906259 3.253649 2.975413 18 C 3.788891 2.836190 2.916373 3.474494 3.779116 19 H 3.370183 3.671467 4.106641 3.570365 2.506385 20 H 2.769261 2.506434 3.570380 4.106594 3.671615 21 O 5.107990 4.811489 4.312568 3.408212 3.308019 22 O 4.453386 3.308003 3.407870 4.311937 4.811155 23 O 4.447019 3.618632 3.188896 3.188624 3.618375 6 7 8 9 10 6 C 0.000000 7 H 2.139246 0.000000 8 H 3.358059 2.446632 0.000000 9 H 3.417729 3.767043 2.568662 0.000000 10 H 2.922256 4.438473 4.182257 2.248045 0.000000 11 H 2.122371 4.226093 4.845598 4.182154 2.568543 12 H 1.073153 2.450447 4.226100 4.438305 3.767035 13 H 3.371973 4.896986 4.200510 2.879580 1.730959 14 H 3.829174 4.267111 2.495999 1.730937 2.879525 15 C 3.788817 5.046311 4.466828 4.520633 3.910034 16 C 2.727599 3.769506 3.689189 4.296557 3.920830 17 C 3.059292 3.293199 2.637515 3.920874 4.296447 18 C 4.189788 4.456112 2.976615 3.910041 4.520213 19 H 2.769049 3.915848 4.413517 5.087042 4.465537 20 H 3.370486 2.977371 2.585121 4.465593 5.087083 21 O 4.453332 5.999366 5.577175 5.278596 4.218286 22 O 5.107907 5.001996 3.066534 4.218066 5.277974 23 O 4.446925 5.288604 4.041822 4.200556 4.200238 11 12 13 14 15 11 H 0.000000 12 H 2.446633 0.000000 13 H 2.496024 4.267107 0.000000 14 H 4.200604 4.897023 2.355665 0.000000 15 C 2.976360 4.455955 2.425976 3.358570 0.000000 16 C 2.637474 3.293140 2.963759 3.466978 1.481429 17 C 3.689159 3.769657 3.466639 2.963848 2.310367 18 C 4.466519 5.046333 3.357837 2.425975 2.289025 19 H 2.585164 2.977146 3.697450 4.460196 2.210771 20 H 4.413684 3.916275 4.459940 3.697428 3.306454 21 O 3.066331 5.001782 2.688301 4.216515 1.191164 22 O 5.576793 5.999397 4.215571 2.687865 3.416089 23 O 4.041412 5.288491 2.659724 2.660293 1.395533 16 17 18 19 20 16 C 0.000000 17 C 1.373128 0.000000 18 C 2.310367 1.481456 0.000000 19 H 1.063304 2.181042 3.306492 0.000000 20 H 2.181055 1.063319 2.210812 2.640934 0.000000 21 O 2.435909 3.476047 3.416090 2.813341 4.443146 22 O 3.476047 2.435930 1.191159 4.443204 2.813405 23 O 2.308282 2.308301 1.395526 3.278902 3.278901 21 22 23 21 O 0.000000 22 O 4.478239 0.000000 23 O 2.266917 2.266906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297860 0.698332 -0.654711 2 6 0 1.372836 1.362664 0.106863 3 6 0 0.941600 0.779618 1.441365 4 6 0 0.941198 -0.779204 1.441627 5 6 0 1.372311 -1.362934 0.107393 6 6 0 2.297614 -0.699255 -0.654397 7 1 0 2.852249 1.224498 -1.408008 8 1 0 1.243306 2.422665 -0.007400 9 1 0 1.670231 1.124164 2.167376 10 1 0 1.669600 -1.123881 2.167813 11 1 0 1.242372 -2.422933 -0.006434 12 1 0 2.851857 -1.225949 -1.407435 13 1 0 -0.010925 -1.177326 1.756474 14 1 0 -0.010281 1.178339 1.756171 15 6 0 -1.438037 -1.144389 -0.205063 16 6 0 -0.385978 -0.686633 -1.142220 17 6 0 -0.385828 0.686495 -1.142355 18 6 0 -1.437697 1.144636 -0.205130 19 1 0 -0.076169 -1.320643 -1.937621 20 1 0 -0.076015 1.320291 -1.937947 21 8 0 -1.817421 -2.238932 0.072274 22 8 0 -1.816706 2.239307 0.072190 23 8 0 -1.967312 0.000223 0.392634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022720 0.9008903 0.6865888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2900036640 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001282 0.000052 0.001395 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591248 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0019 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 -0.000004916 0.000008885 -0.000000355 2 6 0.000007028 -0.000006254 -0.000006027 3 6 -0.000002550 0.000006779 -0.000008564 4 6 -0.000004453 -0.000003725 -0.000001912 5 6 0.000014284 0.000007721 -0.000001894 6 6 -0.000013312 -0.000008519 -0.000013807 7 1 -0.000001927 0.000000263 0.000004573 8 1 0.000001440 0.000002185 0.000002389 9 1 -0.000006781 -0.000003597 0.000003855 10 1 -0.000000379 0.000000843 0.000006211 11 1 -0.000001511 -0.000001929 0.000000182 12 1 -0.000000289 -0.000000998 0.000003608 13 1 0.000007571 0.000003994 0.000003743 14 1 0.000012507 -0.000006187 0.000003603 15 6 0.000007623 -0.000008150 0.000006478 16 6 -0.000003455 0.000011872 0.000000647 17 6 -0.000000800 -0.000019780 0.000004635 18 6 0.000003111 0.000018352 -0.000009730 19 1 0.000003558 0.000001391 -0.000008248 20 1 -0.000000140 0.000003269 0.000004851 21 8 -0.000003379 0.000004859 0.000003614 22 8 -0.000000784 -0.000013516 0.000004742 23 8 -0.000012445 0.000002241 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019780 RMS 0.000006891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016089 RMS 0.000003564 Search for a saddle point. Step number 10 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05927 0.00107 0.00397 0.00797 0.01020 Eigenvalues --- 0.01529 0.01618 0.01820 0.02010 0.02126 Eigenvalues --- 0.02479 0.02938 0.03304 0.03969 0.04094 Eigenvalues --- 0.04324 0.04467 0.04620 0.04862 0.04881 Eigenvalues --- 0.05264 0.05378 0.05923 0.06106 0.07842 Eigenvalues --- 0.08542 0.09046 0.09190 0.09942 0.10345 Eigenvalues --- 0.12326 0.12740 0.13736 0.13902 0.14360 Eigenvalues --- 0.15470 0.17570 0.20494 0.21227 0.24333 Eigenvalues --- 0.26078 0.27879 0.27897 0.28538 0.28910 Eigenvalues --- 0.29431 0.30909 0.31697 0.33210 0.33665 Eigenvalues --- 0.33690 0.34117 0.34188 0.34322 0.35367 Eigenvalues --- 0.35774 0.36194 0.37518 0.41965 0.44340 Eigenvalues --- 0.47645 0.84583 0.88476 Eigenvectors required to have negative eigenvalues: R6 R15 R20 R2 R1 1 -0.57473 -0.56152 0.15605 -0.14319 0.13471 R13 D1 D4 D48 D75 1 0.13340 0.12706 0.12673 -0.12434 0.12368 RFO step: Lambda0=1.799136486D-09 Lambda=-1.57788363D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015169 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.00001 0.00000 0.00000 0.00000 2.58899 R2 2.64106 0.00000 0.00000 0.00001 0.00001 2.64106 R3 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R4 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R5 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R6 4.27206 -0.00001 0.00000 0.00012 0.00012 4.27218 R7 2.94575 0.00000 0.00000 0.00001 0.00001 2.94576 R8 2.04990 0.00001 0.00000 0.00003 0.00003 2.04993 R9 2.03894 0.00001 0.00000 0.00004 0.00004 2.03898 R10 2.87013 0.00001 0.00000 0.00002 0.00002 2.87015 R11 2.04991 0.00000 0.00000 0.00001 0.00001 2.04993 R12 2.03895 0.00001 0.00000 0.00003 0.00003 2.03898 R13 2.58898 0.00002 0.00000 0.00002 0.00002 2.58900 R14 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02952 R15 4.27199 0.00000 0.00000 0.00012 0.00012 4.27211 R16 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R17 2.79949 0.00000 0.00000 0.00002 0.00002 2.79951 R18 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R19 2.63717 0.00000 0.00000 -0.00003 -0.00003 2.63714 R20 2.59484 0.00001 0.00000 0.00001 0.00001 2.59484 R21 2.00935 0.00001 0.00000 0.00002 0.00002 2.00937 R22 2.79955 -0.00001 0.00000 -0.00004 -0.00004 2.79950 R23 2.00938 -0.00001 0.00000 -0.00002 -0.00002 2.00936 R24 2.25096 0.00001 0.00000 0.00002 0.00002 2.25098 R25 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63715 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A2 2.09584 0.00000 0.00000 0.00000 0.00000 2.09584 A3 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A4 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A5 2.09541 0.00000 0.00000 0.00003 0.00003 2.09544 A6 1.64391 0.00001 0.00000 0.00001 0.00001 1.64391 A7 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02428 A8 1.72119 -0.00001 0.00000 -0.00001 -0.00001 1.72118 A9 1.71388 0.00000 0.00000 -0.00002 -0.00002 1.71386 A10 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A11 1.84982 0.00000 0.00000 -0.00004 -0.00004 1.84978 A12 1.94442 0.00000 0.00000 0.00002 0.00002 1.94444 A13 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89408 A14 1.94901 0.00000 0.00000 0.00002 0.00002 1.94903 A15 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85451 A16 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A17 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A18 1.94901 0.00000 0.00000 0.00002 0.00002 1.94903 A19 1.84977 0.00000 0.00000 0.00002 0.00002 1.84978 A20 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A21 1.85454 0.00000 0.00000 -0.00003 -0.00003 1.85451 A22 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 A23 2.02427 0.00000 0.00000 0.00001 0.00001 2.02428 A24 1.72120 0.00000 0.00000 -0.00002 -0.00002 1.72118 A25 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A26 1.64388 0.00001 0.00000 0.00005 0.00005 1.64393 A27 1.71386 0.00000 0.00000 0.00000 0.00000 1.71386 A28 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A29 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A30 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A31 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A32 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A33 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A34 1.68125 -0.00001 0.00000 -0.00009 -0.00009 1.68116 A35 1.87458 0.00000 0.00000 0.00000 0.00000 1.87458 A36 1.57929 0.00000 0.00000 0.00002 0.00002 1.57932 A37 1.88508 0.00000 0.00000 -0.00002 -0.00002 1.88506 A38 2.08966 0.00000 0.00000 0.00004 0.00004 2.08970 A39 2.20951 0.00000 0.00000 0.00000 0.00000 2.20951 A40 1.87458 0.00000 0.00000 -0.00001 -0.00001 1.87456 A41 1.68129 0.00000 0.00000 -0.00014 -0.00014 1.68115 A42 1.57931 0.00000 0.00000 0.00001 0.00001 1.57932 A43 1.88505 0.00000 0.00000 0.00002 0.00002 1.88507 A44 2.20950 0.00000 0.00000 0.00001 0.00001 2.20951 A45 2.08966 0.00000 0.00000 0.00004 0.00004 2.08970 A46 2.28817 0.00000 0.00000 0.00000 0.00000 2.28816 A47 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A48 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A49 1.92327 0.00001 0.00000 0.00001 0.00001 1.92328 D1 0.60961 0.00000 0.00000 0.00002 0.00002 0.60963 D2 -2.95715 0.00000 0.00000 0.00004 0.00004 -2.95711 D3 -1.17726 0.00000 0.00000 0.00003 0.00003 -1.17723 D4 -2.78130 0.00000 0.00000 0.00008 0.00008 -2.78122 D5 -0.06487 0.00000 0.00000 0.00010 0.00010 -0.06477 D6 1.71502 0.00000 0.00000 0.00009 0.00009 1.71511 D7 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D8 2.89411 0.00000 0.00000 0.00001 0.00001 2.89412 D9 -2.89398 0.00000 0.00000 -0.00013 -0.00013 -2.89411 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 -0.57342 0.00000 0.00000 0.00009 0.00009 -0.57333 D12 1.49474 0.00000 0.00000 0.00007 0.00007 1.49480 D13 -2.77859 0.00000 0.00000 0.00005 0.00005 -2.77854 D14 2.97658 0.00000 0.00000 0.00006 0.00006 2.97664 D15 -1.23845 0.00000 0.00000 0.00004 0.00004 -1.23841 D16 0.77141 0.00000 0.00000 0.00002 0.00002 0.77143 D17 1.16929 0.00000 0.00000 0.00010 0.00010 1.16938 D18 -3.04574 0.00000 0.00000 0.00007 0.00007 -3.04567 D19 -1.03588 0.00000 0.00000 0.00005 0.00005 -1.03583 D20 1.00942 0.00000 0.00000 0.00014 0.00014 1.00956 D21 2.94924 0.00000 0.00000 0.00010 0.00010 2.94935 D22 -1.23966 0.00000 0.00000 0.00013 0.00013 -1.23953 D23 -1.09896 0.00000 0.00000 0.00014 0.00014 -1.09881 D24 0.84087 0.00000 0.00000 0.00010 0.00010 0.84097 D25 2.93515 0.00000 0.00000 0.00013 0.00013 2.93528 D26 3.12467 0.00000 0.00000 0.00017 0.00017 3.12484 D27 -1.21869 0.00000 0.00000 0.00013 0.00013 -1.21856 D28 0.87560 0.00000 0.00000 0.00016 0.00016 0.87575 D29 0.00014 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D30 2.04210 0.00000 0.00000 -0.00013 -0.00013 2.04197 D31 -2.20260 0.00000 0.00000 -0.00016 -0.00016 -2.20275 D32 -2.04189 0.00000 0.00000 -0.00010 -0.00010 -2.04198 D33 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D34 2.03857 0.00000 0.00000 -0.00011 -0.00011 2.03845 D35 2.20283 0.00000 0.00000 -0.00009 -0.00009 2.20274 D36 -2.03839 0.00000 0.00000 -0.00008 -0.00008 -2.03847 D37 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D38 0.57324 0.00000 0.00000 0.00010 0.00010 0.57334 D39 -2.97673 0.00000 0.00000 0.00008 0.00008 -2.97666 D40 -1.16946 0.00000 0.00000 0.00007 0.00007 -1.16939 D41 -1.49489 0.00000 0.00000 0.00010 0.00010 -1.49479 D42 1.23832 0.00000 0.00000 0.00007 0.00007 1.23840 D43 3.04560 0.00000 0.00000 0.00006 0.00006 3.04566 D44 2.77843 0.00000 0.00000 0.00013 0.00013 2.77856 D45 -0.77154 0.00000 0.00000 0.00010 0.00010 -0.77144 D46 1.03574 0.00000 0.00000 0.00009 0.00009 1.03583 D47 -0.60965 0.00000 0.00000 0.00001 0.00001 -0.60964 D48 2.78129 0.00000 0.00000 -0.00008 -0.00008 2.78121 D49 2.95709 0.00000 0.00000 0.00004 0.00004 2.95713 D50 0.06484 0.00000 0.00000 -0.00005 -0.00005 0.06479 D51 1.17722 0.00000 0.00000 0.00001 0.00001 1.17723 D52 -1.71503 0.00000 0.00000 -0.00008 -0.00008 -1.71510 D53 -0.84115 0.00000 0.00000 0.00021 0.00021 -0.84094 D54 1.09869 0.00000 0.00000 0.00016 0.00016 1.09885 D55 -2.93542 0.00000 0.00000 0.00017 0.00017 -2.93525 D56 -2.94954 0.00000 0.00000 0.00023 0.00023 -2.94931 D57 -1.00969 0.00000 0.00000 0.00017 0.00017 -1.00952 D58 1.23938 0.00000 0.00000 0.00018 0.00018 1.23956 D59 1.21837 0.00000 0.00000 0.00021 0.00021 1.21859 D60 -3.12497 0.00000 0.00000 0.00016 0.00016 -3.12481 D61 -0.87590 0.00000 0.00000 0.00017 0.00017 -0.87572 D62 -1.26098 0.00000 0.00000 0.00015 0.00015 -1.26083 D63 3.09115 0.00000 0.00000 0.00019 0.00019 3.09134 D64 0.38306 0.00000 0.00000 0.00014 0.00014 0.38320 D65 1.86050 0.00000 0.00000 0.00006 0.00006 1.86056 D66 -0.07056 0.00000 0.00000 0.00010 0.00010 -0.07046 D67 -2.77865 0.00000 0.00000 0.00004 0.00004 -2.77860 D68 0.11732 0.00000 0.00000 -0.00003 -0.00003 0.11729 D69 -3.04219 0.00000 0.00000 -0.00011 -0.00011 -3.04230 D70 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00002 D71 -1.79594 0.00000 0.00000 -0.00002 -0.00002 -1.79596 D72 1.81733 0.00000 0.00000 -0.00017 -0.00017 1.81716 D73 1.79623 -0.00001 0.00000 -0.00028 -0.00028 1.79594 D74 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00000 D75 -2.66979 0.00000 0.00000 -0.00027 -0.00027 -2.67007 D76 -1.81699 0.00000 0.00000 -0.00021 -0.00021 -1.81720 D77 2.67009 0.00000 0.00000 -0.00005 -0.00005 2.67004 D78 0.00017 0.00000 0.00000 -0.00020 -0.00020 -0.00003 D79 1.26077 0.00000 0.00000 0.00007 0.00007 1.26084 D80 -1.86071 0.00000 0.00000 0.00017 0.00017 -1.86054 D81 -3.09135 0.00000 0.00000 0.00000 0.00000 -3.09134 D82 0.07035 0.00000 0.00000 0.00011 0.00011 0.07046 D83 -0.38331 0.00000 0.00000 0.00013 0.00013 -0.38317 D84 2.77839 0.00000 0.00000 0.00023 0.00023 2.77863 D85 -0.11724 0.00000 0.00000 -0.00005 -0.00005 -0.11729 D86 3.04226 0.00000 0.00000 0.00005 0.00005 3.04230 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.989851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5188 -DE/DX = 0.0 ! ! R5 R(2,8) 1.074 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2607 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5588 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0848 -DE/DX = 0.0 ! ! R9 R(3,14) 1.079 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5188 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0848 -DE/DX = 0.0 ! ! R12 R(4,13) 1.079 -DE/DX = 0.0 ! ! R13 R(5,6) 1.37 -DE/DX = 0.0 ! ! R14 R(5,11) 1.074 -DE/DX = 0.0 ! ! R15 R(5,16) 2.2606 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0732 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4814 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1912 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3955 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3731 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4815 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0633 -DE/DX = 0.0 ! ! R24 R(18,22) 1.1912 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.99 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0827 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6025 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0582 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.1889 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9841 -DE/DX = 0.0 ! ! A8 A(3,2,17) 98.617 -DE/DX = 0.0 ! ! A9 A(8,2,17) 98.1978 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.588 -DE/DX = 0.0 ! ! A11 A(2,3,9) 105.9869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.4069 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.5229 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.6703 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.2563 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.5887 -DE/DX = 0.0 ! ! A17 A(3,4,10) 108.5228 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.67 -DE/DX = 0.0 ! ! A19 A(5,4,10) 105.9839 -DE/DX = 0.0 ! ! A20 A(5,4,13) 111.4081 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.2575 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6033 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9824 -DE/DX = 0.0 ! ! A24 A(4,5,16) 98.6177 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.0596 -DE/DX = 0.0 ! ! A26 A(6,5,16) 94.1876 -DE/DX = 0.0 ! ! A27 A(11,5,16) 98.1972 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.9909 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.3763 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.0818 -DE/DX = 0.0 ! ! A31 A(16,15,21) 131.1024 -DE/DX = 0.0 ! ! A32 A(16,15,23) 106.669 -DE/DX = 0.0 ! ! A33 A(21,15,23) 122.2188 -DE/DX = 0.0 ! ! A34 A(5,16,15) 96.3286 -DE/DX = 0.0 ! ! A35 A(5,16,17) 107.4055 -DE/DX = 0.0 ! ! A36 A(5,16,19) 90.4869 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.0072 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.7285 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.5953 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4054 -DE/DX = 0.0 ! ! A41 A(2,17,18) 96.3309 -DE/DX = 0.0 ! ! A42 A(2,17,20) 90.4876 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.0056 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.5953 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.7288 -DE/DX = 0.0 ! ! A46 A(17,18,22) 131.1024 -DE/DX = 0.0 ! ! A47 A(17,18,23) 106.6691 -DE/DX = 0.0 ! ! A48 A(22,18,23) 122.2187 -DE/DX = 0.0 ! ! A49 A(15,23,18) 110.1952 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.9279 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.4322 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -67.4521 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.3568 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.7169 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 98.2632 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0044 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.8203 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.8131 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.8546 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 85.6421 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -159.2015 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 170.5452 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -70.9581 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 44.1984 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 66.9951 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -174.5082 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -59.3518 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 57.8353 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 168.9792 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -71.0274 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -62.9656 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 48.1783 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 168.1717 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) 179.0306 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -69.8255 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 50.1679 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0078 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 117.0036 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -126.1995 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -116.9915 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0044 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.8012 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 126.213 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.7912 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0057 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.844 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -170.5542 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -67.0049 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -85.6511 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 70.9508 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 174.5001 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 159.1921 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -44.206 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 59.3433 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -34.9303 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 159.3561 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 169.4288 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 3.7152 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 67.4499 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -98.2637 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -48.1943 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 62.9504 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -168.1871 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -168.9959 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -57.8512 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 71.0113 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 69.8077 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) -179.0476 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -50.1851 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -72.2488 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 177.1097 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 21.9478 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 106.5986 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -4.0429 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -159.2048 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 6.7219 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -174.3047 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0092 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -102.8999 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 104.1251 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 102.9163 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0072 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -152.9678 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -104.1059 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 152.9851 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.01 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 72.237 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -106.6109 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -177.1211 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 4.031 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -21.9618 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 159.1903 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -6.7175 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 174.3086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324373 -0.698658 -0.614732 2 6 0 -1.386484 -1.362940 0.130986 3 6 0 -0.933021 -0.780141 1.458209 4 6 0 -0.933048 0.778681 1.458902 5 6 0 -1.386706 1.362659 0.132273 6 6 0 -2.324510 0.698929 -0.614030 7 1 0 -2.891210 -1.224772 -1.358745 8 1 0 -1.258601 -2.422873 0.014262 9 1 0 -1.649241 -1.125092 2.196278 10 1 0 -1.649226 1.122952 2.197336 11 1 0 -1.258995 2.422725 0.016574 12 1 0 -2.891488 1.225675 -1.357490 13 1 0 0.024126 1.176985 1.757800 14 1 0 0.024130 -1.178680 1.756845 15 6 0 1.418048 1.144993 -0.227475 16 6 0 0.350500 0.687199 -1.146930 17 6 0 0.350729 -0.685929 -1.147449 18 6 0 1.418342 -1.144032 -0.228180 19 1 0 0.027179 1.321342 -1.936829 20 1 0 0.027752 -1.319592 -1.937895 21 8 0 1.801740 2.239566 0.043748 22 8 0 1.802266 -2.238673 0.042417 23 8 0 1.957620 0.000365 0.360912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370037 0.000000 3 C 2.497916 1.518816 0.000000 4 C 2.901427 2.560372 1.558823 0.000000 5 C 2.384589 2.725599 2.560376 1.518808 0.000000 6 C 1.397587 2.384584 2.901389 2.497914 1.370030 7 H 1.073152 2.121930 3.459397 3.973331 3.343870 8 H 2.122362 1.073982 2.211233 3.527452 3.789536 9 H 2.922230 2.095481 1.084762 2.163564 3.243138 10 H 3.417867 3.243223 2.163567 1.084767 2.095438 11 H 3.358067 3.789539 3.527453 2.211206 1.073982 12 H 2.139244 3.343878 3.973292 3.459386 2.121916 13 H 3.829150 3.329799 2.199142 1.078966 2.160384 14 H 3.371983 2.160371 1.078961 2.199141 3.329879 15 C 4.189836 3.779368 3.474938 2.916454 2.836096 16 C 3.059212 2.975442 3.253807 2.906239 2.260640 17 C 2.727658 2.260674 2.906259 3.253649 2.975413 18 C 3.788891 2.836190 2.916373 3.474494 3.779116 19 H 3.370183 3.671467 4.106641 3.570365 2.506385 20 H 2.769261 2.506434 3.570380 4.106594 3.671615 21 O 5.107990 4.811489 4.312568 3.408212 3.308019 22 O 4.453386 3.308003 3.407870 4.311937 4.811155 23 O 4.447019 3.618632 3.188896 3.188624 3.618375 6 7 8 9 10 6 C 0.000000 7 H 2.139246 0.000000 8 H 3.358059 2.446632 0.000000 9 H 3.417729 3.767043 2.568662 0.000000 10 H 2.922256 4.438473 4.182257 2.248045 0.000000 11 H 2.122371 4.226093 4.845598 4.182154 2.568543 12 H 1.073153 2.450447 4.226100 4.438305 3.767035 13 H 3.371973 4.896986 4.200510 2.879580 1.730959 14 H 3.829174 4.267111 2.495999 1.730937 2.879525 15 C 3.788817 5.046311 4.466828 4.520633 3.910034 16 C 2.727599 3.769506 3.689189 4.296557 3.920830 17 C 3.059292 3.293199 2.637515 3.920874 4.296447 18 C 4.189788 4.456112 2.976615 3.910041 4.520213 19 H 2.769049 3.915848 4.413517 5.087042 4.465537 20 H 3.370486 2.977371 2.585121 4.465593 5.087083 21 O 4.453332 5.999366 5.577175 5.278596 4.218286 22 O 5.107907 5.001996 3.066534 4.218066 5.277974 23 O 4.446925 5.288604 4.041822 4.200556 4.200238 11 12 13 14 15 11 H 0.000000 12 H 2.446633 0.000000 13 H 2.496024 4.267107 0.000000 14 H 4.200604 4.897023 2.355665 0.000000 15 C 2.976360 4.455955 2.425976 3.358570 0.000000 16 C 2.637474 3.293140 2.963759 3.466978 1.481429 17 C 3.689159 3.769657 3.466639 2.963848 2.310367 18 C 4.466519 5.046333 3.357837 2.425975 2.289025 19 H 2.585164 2.977146 3.697450 4.460196 2.210771 20 H 4.413684 3.916275 4.459940 3.697428 3.306454 21 O 3.066331 5.001782 2.688301 4.216515 1.191164 22 O 5.576793 5.999397 4.215571 2.687865 3.416089 23 O 4.041412 5.288491 2.659724 2.660293 1.395533 16 17 18 19 20 16 C 0.000000 17 C 1.373128 0.000000 18 C 2.310367 1.481456 0.000000 19 H 1.063304 2.181042 3.306492 0.000000 20 H 2.181055 1.063319 2.210812 2.640934 0.000000 21 O 2.435909 3.476047 3.416090 2.813341 4.443146 22 O 3.476047 2.435930 1.191159 4.443204 2.813405 23 O 2.308282 2.308301 1.395526 3.278902 3.278901 21 22 23 21 O 0.000000 22 O 4.478239 0.000000 23 O 2.266917 2.266906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297860 0.698332 -0.654711 2 6 0 1.372836 1.362664 0.106863 3 6 0 0.941600 0.779618 1.441365 4 6 0 0.941198 -0.779204 1.441627 5 6 0 1.372311 -1.362934 0.107393 6 6 0 2.297614 -0.699255 -0.654397 7 1 0 2.852249 1.224498 -1.408008 8 1 0 1.243306 2.422665 -0.007400 9 1 0 1.670231 1.124164 2.167376 10 1 0 1.669600 -1.123881 2.167813 11 1 0 1.242372 -2.422933 -0.006434 12 1 0 2.851857 -1.225949 -1.407435 13 1 0 -0.010925 -1.177326 1.756474 14 1 0 -0.010281 1.178339 1.756171 15 6 0 -1.438037 -1.144389 -0.205063 16 6 0 -0.385978 -0.686633 -1.142220 17 6 0 -0.385828 0.686495 -1.142355 18 6 0 -1.437697 1.144636 -0.205130 19 1 0 -0.076169 -1.320643 -1.937621 20 1 0 -0.076015 1.320291 -1.937947 21 8 0 -1.817421 -2.238932 0.072274 22 8 0 -1.816706 2.239307 0.072190 23 8 0 -1.967312 0.000223 0.392634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022720 0.9008903 0.6865888 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44278 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11761 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63099 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72614 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13160 1.16327 1.18562 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26239 1.26631 1.29432 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32038 1.33761 1.34171 1.35385 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50877 1.54293 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70222 1.76962 1.77249 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90564 1.93185 1.93628 Alpha virt. eigenvalues -- 1.96265 1.96587 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14250 2.16491 2.32318 2.43098 2.51573 Alpha virt. eigenvalues -- 2.64000 3.29738 3.57298 3.74201 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267120 0.441529 -0.105608 0.009933 -0.103382 0.422002 2 C 0.441529 5.466222 0.263965 -0.063633 -0.041942 -0.103385 3 C -0.105608 0.263965 5.494897 0.219280 -0.063631 0.009933 4 C 0.009933 -0.063633 0.219280 5.494899 0.263956 -0.105609 5 C -0.103382 -0.041942 -0.063631 0.263956 5.466265 0.441531 6 C 0.422002 -0.103385 0.009933 -0.105609 0.441531 5.267120 7 H 0.404825 -0.036916 0.001921 -0.000001 0.002528 -0.034949 8 H -0.036372 0.397124 -0.033030 0.002203 0.000028 0.003161 9 H -0.001971 -0.053582 0.396845 -0.043400 0.003718 0.000167 10 H 0.000166 0.003718 -0.043400 0.396840 -0.053587 -0.001969 11 H 0.003161 0.000028 0.002203 -0.033033 0.397119 -0.036367 12 H -0.034949 0.002528 -0.000001 0.001921 -0.036919 0.404825 13 H -0.000265 0.002906 -0.032878 0.380070 -0.042829 0.003845 14 H 0.003845 -0.042830 0.380064 -0.032876 0.002906 -0.000265 15 C 0.000286 0.001197 0.002129 -0.018056 -0.005686 0.000026 16 C -0.030601 -0.019629 -0.002605 -0.015587 0.046095 -0.026801 17 C -0.026796 0.046097 -0.015582 -0.002608 -0.019631 -0.030595 18 C 0.000027 -0.005680 -0.018067 0.002128 0.001198 0.000285 19 H -0.000014 0.000604 0.000012 0.000205 -0.009597 -0.005094 20 H -0.005094 -0.009596 0.000205 0.000012 0.000603 -0.000015 21 O 0.000002 0.000001 0.000035 -0.002742 -0.000238 0.000031 22 O 0.000031 -0.000237 -0.002746 0.000035 0.000001 0.000002 23 O -0.000014 -0.000441 0.000844 0.000844 -0.000442 -0.000014 7 8 9 10 11 12 1 C 0.404825 -0.036372 -0.001971 0.000166 0.003161 -0.034949 2 C -0.036916 0.397124 -0.053582 0.003718 0.000028 0.002528 3 C 0.001921 -0.033030 0.396845 -0.043400 0.002203 -0.000001 4 C -0.000001 0.002203 -0.043400 0.396840 -0.033033 0.001921 5 C 0.002528 0.000028 0.003718 -0.053587 0.397119 -0.036919 6 C -0.034949 0.003161 0.000167 -0.001969 -0.036367 0.404825 7 H 0.422456 -0.002021 -0.000026 -0.000006 -0.000032 -0.001636 8 H -0.002021 0.415098 -0.000869 -0.000021 0.000001 -0.000032 9 H -0.000026 -0.000869 0.472113 -0.006037 -0.000021 -0.000006 10 H -0.000006 -0.000021 -0.006037 0.472122 -0.000870 -0.000026 11 H -0.000032 0.000001 -0.000021 -0.000870 0.415093 -0.002021 12 H -0.001636 -0.000032 -0.000006 -0.000026 -0.002021 0.422460 13 H 0.000001 -0.000038 0.001859 -0.025158 -0.000601 -0.000026 14 H -0.000026 -0.000602 -0.025162 0.001858 -0.000038 0.000001 15 C 0.000002 -0.000021 0.000004 0.000034 0.000762 -0.000020 16 C -0.000005 0.000445 -0.000019 0.001202 -0.009918 0.000893 17 C 0.000893 -0.009914 0.001202 -0.000019 0.000446 -0.000005 18 C -0.000020 0.000761 0.000034 0.000004 -0.000021 0.000002 19 H 0.000000 -0.000007 0.000001 0.000001 0.000216 0.000138 20 H 0.000138 0.000216 0.000001 0.000001 -0.000007 0.000000 21 O 0.000000 0.000000 0.000000 -0.000020 0.001407 0.000000 22 O 0.000000 0.001406 -0.000020 0.000000 0.000000 0.000000 23 O 0.000000 0.000022 0.000026 0.000026 0.000022 0.000000 13 14 15 16 17 18 1 C -0.000265 0.003845 0.000286 -0.030601 -0.026796 0.000027 2 C 0.002906 -0.042830 0.001197 -0.019629 0.046097 -0.005680 3 C -0.032878 0.380064 0.002129 -0.002605 -0.015582 -0.018067 4 C 0.380070 -0.032876 -0.018056 -0.015587 -0.002608 0.002128 5 C -0.042829 0.002906 -0.005686 0.046095 -0.019631 0.001198 6 C 0.003845 -0.000265 0.000026 -0.026801 -0.030595 0.000285 7 H 0.000001 -0.000026 0.000002 -0.000005 0.000893 -0.000020 8 H -0.000038 -0.000602 -0.000021 0.000445 -0.009914 0.000761 9 H 0.001859 -0.025162 0.000004 -0.000019 0.001202 0.000034 10 H -0.025158 0.001858 0.000034 0.001202 -0.000019 0.000004 11 H -0.000601 -0.000038 0.000762 -0.009918 0.000446 -0.000021 12 H -0.000026 0.000001 -0.000020 0.000893 -0.000005 0.000002 13 H 0.457505 -0.004041 0.002826 -0.004776 0.000572 -0.000185 14 H -0.004041 0.457508 -0.000184 0.000571 -0.004774 0.002833 15 C 0.002826 -0.000184 4.406659 0.145195 -0.075612 -0.082161 16 C -0.004776 0.000571 0.145195 5.966789 0.187433 -0.075629 17 C 0.000572 -0.004774 -0.075612 0.187433 5.966723 0.145226 18 C -0.000185 0.002833 -0.082161 -0.075629 0.145226 4.406627 19 H 0.000034 -0.000008 -0.025842 0.395173 -0.024583 0.002258 20 H -0.000008 0.000035 0.002257 -0.024586 0.395174 -0.025841 21 O 0.003001 -0.000009 0.565258 -0.082099 0.003662 -0.001273 22 O -0.000009 0.003011 -0.001272 0.003662 -0.082094 0.565236 23 O 0.000593 0.000584 0.185082 -0.104347 -0.104359 0.185105 19 20 21 22 23 1 C -0.000014 -0.005094 0.000002 0.000031 -0.000014 2 C 0.000604 -0.009596 0.000001 -0.000237 -0.000441 3 C 0.000012 0.000205 0.000035 -0.002746 0.000844 4 C 0.000205 0.000012 -0.002742 0.000035 0.000844 5 C -0.009597 0.000603 -0.000238 0.000001 -0.000442 6 C -0.005094 -0.000015 0.000031 0.000002 -0.000014 7 H 0.000000 0.000138 0.000000 0.000000 0.000000 8 H -0.000007 0.000216 0.000000 0.001406 0.000022 9 H 0.000001 0.000001 0.000000 -0.000020 0.000026 10 H 0.000001 0.000001 -0.000020 0.000000 0.000026 11 H 0.000216 -0.000007 0.001407 0.000000 0.000022 12 H 0.000138 0.000000 0.000000 0.000000 0.000000 13 H 0.000034 -0.000008 0.003001 -0.000009 0.000593 14 H -0.000008 0.000035 -0.000009 0.003011 0.000584 15 C -0.025842 0.002257 0.565258 -0.001272 0.185082 16 C 0.395173 -0.024586 -0.082099 0.003662 -0.104347 17 C -0.024583 0.395174 0.003662 -0.082094 -0.104359 18 C 0.002258 -0.025841 -0.001273 0.565236 0.185105 19 H 0.378454 -0.000122 -0.000911 -0.000003 0.001394 20 H -0.000122 0.378457 -0.000003 -0.000911 0.001394 21 O -0.000911 -0.000003 8.142128 -0.000001 -0.045014 22 O -0.000003 -0.000911 -0.000001 8.142150 -0.045015 23 O 0.001394 0.001394 -0.045014 -0.045015 8.639993 Mulliken charges: 1 1 C -0.207860 2 C -0.248049 3 C -0.454784 4 C -0.454781 5 C -0.248061 6 C -0.207864 7 H 0.242873 8 H 0.262462 9 H 0.255140 10 H 0.255140 11 H 0.262472 12 H 0.242872 13 H 0.257604 14 H 0.257601 15 C 0.897139 16 C -0.350857 17 C -0.350856 18 C 0.897152 19 H 0.287691 20 H 0.287688 21 O -0.583215 22 O -0.583224 23 O -0.716284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035013 2 C 0.014413 3 C 0.057957 4 C 0.057963 5 C 0.014410 6 C 0.035008 15 C 0.897139 16 C -0.063166 17 C -0.063168 18 C 0.897152 21 O -0.583215 22 O -0.583224 23 O -0.716284 Electronic spatial extent (au): = 1847.4859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0007 Z= -2.2072 Tot= 5.9372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0109 YY= -84.6381 ZZ= -70.1062 XY= -0.0007 XZ= 2.0893 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7592 YY= -4.3864 ZZ= 10.1455 XY= -0.0007 XZ= 2.0893 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5748 YYY= -0.0115 ZZZ= 1.6711 XYY= 30.7253 XXY= 0.0097 XXZ= -14.3754 XZZ= 0.5409 YZZ= 0.0017 YYZ= -5.9663 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6313 YYYY= -857.6194 ZZZZ= -408.7383 XXXY= -0.0200 XXXZ= -12.8891 YYYX= 0.0042 YYYZ= 0.0006 ZZZX= -7.5795 ZZZY= -0.0036 XXYY= -375.4314 XXZZ= -245.9214 YYZZ= -186.0740 XXYZ= 0.0052 YYXZ= -0.9458 ZZXY= 0.0017 N-N= 8.242900036640D+02 E-N=-3.065701176821D+03 KE= 6.044422825253D+02 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RHF|3-21G|C10H10O3|KK2311|03-Dec-20 13|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||KK_ex o_HF||0,1|C,-2.3243729223,-0.6986581731,-0.6147323246|C,-1.3864842895, -1.36293965,0.130986214|C,-0.9330213019,-0.7801409801,1.4582086991|C,- 0.9330479351,0.7786814149,1.4589019628|C,-1.3867060133,1.3626589739,0. 1322734366|C,-2.3245097496,0.698929024,-0.6140298518|H,-2.8912095478,- 1.2247716076,-1.3587451984|H,-1.2586008136,-2.422872516,0.0142624429|H ,-1.6492406873,-1.1250924032,2.196277732|H,-1.6492264955,1.122952408,2 .197336046|H,-1.2589949886,2.4227253921,0.0165744206|H,-2.8914875558,1 .2256746973,-1.3574900241|H,0.0241260624,1.176984783,1.7577999871|H,0. 0241303656,-1.178679722,1.7568454275|C,1.4180477278,1.1449928857,-0.22 74754594|C,0.3504997651,0.687199055,-1.1469303974|C,0.3507285332,-0.68 5929204,-1.1474489283|C,1.4183421375,-1.1440317015,-0.2281800326|H,0.0 271785696,1.3213419742,-1.9368294415|H,0.0277517237,-1.3195918298,-1.9 378949014|O,1.8017399273,2.2395656145,0.0437477905|O,1.8022663414,-2.2 386730655,0.0424167748|O,1.9576201469,0.0003646303,0.3609116256||Versi on=EM64W-G09RevD.01|State=1-A|HF=-605.6035912|RMSD=2.986e-009|RMSF=6.8 91e-006|Dipole=-2.1827593,-0.0000852,-0.8317892|Quadrupole=-4.3307136, -3.2611447,7.5918584,-0.0004284,-1.3535797,-0.00316|PG=C01 [X(C10H10O3 )]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:35:21 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" --------- KK_exo_HF --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3243729223,-0.6986581731,-0.6147323246 C,0,-1.3864842895,-1.36293965,0.130986214 C,0,-0.9330213019,-0.7801409801,1.4582086991 C,0,-0.9330479351,0.7786814149,1.4589019628 C,0,-1.3867060133,1.3626589739,0.1322734366 C,0,-2.3245097496,0.698929024,-0.6140298518 H,0,-2.8912095478,-1.2247716076,-1.3587451984 H,0,-1.2586008136,-2.422872516,0.0142624429 H,0,-1.6492406873,-1.1250924032,2.196277732 H,0,-1.6492264955,1.122952408,2.197336046 H,0,-1.2589949886,2.4227253921,0.0165744206 H,0,-2.8914875558,1.2256746973,-1.3574900241 H,0,0.0241260624,1.176984783,1.7577999871 H,0,0.0241303656,-1.178679722,1.7568454275 C,0,1.4180477278,1.1449928857,-0.2274754594 C,0,0.3504997651,0.687199055,-1.1469303974 C,0,0.3507285332,-0.685929204,-1.1474489283 C,0,1.4183421375,-1.1440317015,-0.2281800326 H,0,0.0271785696,1.3213419742,-1.9368294415 H,0,0.0277517237,-1.3195918298,-1.9378949014 O,0,1.8017399273,2.2395656145,0.0437477905 O,0,1.8022663414,-2.2386730655,0.0424167748 O,0,1.9576201469,0.0003646303,0.3609116256 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.074 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2607 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5588 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.079 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.079 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.37 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.074 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.2606 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0732 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4814 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1912 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.3955 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3731 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0633 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4815 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0633 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.3955 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.99 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0827 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3766 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6025 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0582 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.1889 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9841 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 98.617 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 98.1978 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.588 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 105.9869 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.4069 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.5229 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 111.6703 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.2563 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.5887 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 108.5228 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.67 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 105.9839 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.4081 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.2575 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 119.6033 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9824 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 98.6177 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.0596 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 94.1876 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 98.1972 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.9909 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.3763 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.0818 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 131.1024 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 106.669 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 122.2188 calculate D2E/DX2 analytically ! ! A34 A(5,16,15) 96.3286 calculate D2E/DX2 analytically ! ! A35 A(5,16,17) 107.4055 calculate D2E/DX2 analytically ! ! A36 A(5,16,19) 90.4869 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.0072 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 119.7285 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 126.5953 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4054 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 96.3309 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 90.4876 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.0056 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 126.5953 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.7288 calculate D2E/DX2 analytically ! ! A46 A(17,18,22) 131.1024 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 106.6691 calculate D2E/DX2 analytically ! ! A48 A(22,18,23) 122.2187 calculate D2E/DX2 analytically ! ! A49 A(15,23,18) 110.1952 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.9279 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.4322 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -67.4521 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.3568 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.7169 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 98.2632 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0044 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.8203 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.8131 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0027 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.8546 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 85.6421 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -159.2015 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 170.5452 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -70.9581 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 44.1984 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) 66.9951 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,9) -174.5082 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,14) -59.3518 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 57.8353 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 168.9792 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -71.0274 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,16) -62.9656 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,18) 48.1783 calculate D2E/DX2 analytically ! ! D25 D(3,2,17,20) 168.1717 calculate D2E/DX2 analytically ! ! D26 D(8,2,17,16) 179.0306 calculate D2E/DX2 analytically ! ! D27 D(8,2,17,18) -69.8255 calculate D2E/DX2 analytically ! ! D28 D(8,2,17,20) 50.1679 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0078 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 117.0036 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -126.1995 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -116.9915 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0044 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 116.8012 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 126.213 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.7912 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0057 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 32.844 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -170.5542 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -67.0049 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -85.6511 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 70.9508 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 174.5001 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 159.1921 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -44.206 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 59.3433 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -34.9303 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 159.3561 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 169.4288 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 3.7152 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 67.4499 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -98.2637 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) -48.1943 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,17) 62.9504 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,19) -168.1871 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -168.9959 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,17) -57.8512 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,19) 71.0113 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) 69.8077 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,17) -179.0476 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,19) -50.1851 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,5) -72.2488 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) 177.1097 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) 21.9478 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,5) 106.5986 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -4.0429 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) -159.2048 calculate D2E/DX2 analytically ! ! D68 D(16,15,23,18) 6.7219 calculate D2E/DX2 analytically ! ! D69 D(21,15,23,18) -174.3047 calculate D2E/DX2 analytically ! ! D70 D(5,16,17,2) 0.0092 calculate D2E/DX2 analytically ! ! D71 D(5,16,17,18) -102.8999 calculate D2E/DX2 analytically ! ! D72 D(5,16,17,20) 104.1251 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 102.9163 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0072 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -152.9678 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,2) -104.1059 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 152.9851 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) 0.01 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,22) 72.237 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) -106.6109 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,22) -177.1211 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) 4.031 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,22) -21.9618 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,23) 159.1903 calculate D2E/DX2 analytically ! ! D85 D(17,18,23,15) -6.7175 calculate D2E/DX2 analytically ! ! D86 D(22,18,23,15) 174.3086 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 -2.324373 -0.698658 -0.614732 2 6 0 -1.386484 -1.362940 0.130986 3 6 0 -0.933021 -0.780141 1.458209 4 6 0 -0.933048 0.778681 1.458902 5 6 0 -1.386706 1.362659 0.132273 6 6 0 -2.324510 0.698929 -0.614030 7 1 0 -2.891210 -1.224772 -1.358745 8 1 0 -1.258601 -2.422873 0.014262 9 1 0 -1.649241 -1.125092 2.196278 10 1 0 -1.649226 1.122952 2.197336 11 1 0 -1.258995 2.422725 0.016574 12 1 0 -2.891488 1.225675 -1.357490 13 1 0 0.024126 1.176985 1.757800 14 1 0 0.024130 -1.178680 1.756845 15 6 0 1.418048 1.144993 -0.227475 16 6 0 0.350500 0.687199 -1.146930 17 6 0 0.350729 -0.685929 -1.147449 18 6 0 1.418342 -1.144032 -0.228180 19 1 0 0.027179 1.321342 -1.936829 20 1 0 0.027752 -1.319592 -1.937895 21 8 0 1.801740 2.239566 0.043748 22 8 0 1.802266 -2.238673 0.042417 23 8 0 1.957620 0.000365 0.360912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370037 0.000000 3 C 2.497916 1.518816 0.000000 4 C 2.901427 2.560372 1.558823 0.000000 5 C 2.384589 2.725599 2.560376 1.518808 0.000000 6 C 1.397587 2.384584 2.901389 2.497914 1.370030 7 H 1.073152 2.121930 3.459397 3.973331 3.343870 8 H 2.122362 1.073982 2.211233 3.527452 3.789536 9 H 2.922230 2.095481 1.084762 2.163564 3.243138 10 H 3.417867 3.243223 2.163567 1.084767 2.095438 11 H 3.358067 3.789539 3.527453 2.211206 1.073982 12 H 2.139244 3.343878 3.973292 3.459386 2.121916 13 H 3.829150 3.329799 2.199142 1.078966 2.160384 14 H 3.371983 2.160371 1.078961 2.199141 3.329879 15 C 4.189836 3.779368 3.474938 2.916454 2.836096 16 C 3.059212 2.975442 3.253807 2.906239 2.260640 17 C 2.727658 2.260674 2.906259 3.253649 2.975413 18 C 3.788891 2.836190 2.916373 3.474494 3.779116 19 H 3.370183 3.671467 4.106641 3.570365 2.506385 20 H 2.769261 2.506434 3.570380 4.106594 3.671615 21 O 5.107990 4.811489 4.312568 3.408212 3.308019 22 O 4.453386 3.308003 3.407870 4.311937 4.811155 23 O 4.447019 3.618632 3.188896 3.188624 3.618375 6 7 8 9 10 6 C 0.000000 7 H 2.139246 0.000000 8 H 3.358059 2.446632 0.000000 9 H 3.417729 3.767043 2.568662 0.000000 10 H 2.922256 4.438473 4.182257 2.248045 0.000000 11 H 2.122371 4.226093 4.845598 4.182154 2.568543 12 H 1.073153 2.450447 4.226100 4.438305 3.767035 13 H 3.371973 4.896986 4.200510 2.879580 1.730959 14 H 3.829174 4.267111 2.495999 1.730937 2.879525 15 C 3.788817 5.046311 4.466828 4.520633 3.910034 16 C 2.727599 3.769506 3.689189 4.296557 3.920830 17 C 3.059292 3.293199 2.637515 3.920874 4.296447 18 C 4.189788 4.456112 2.976615 3.910041 4.520213 19 H 2.769049 3.915848 4.413517 5.087042 4.465537 20 H 3.370486 2.977371 2.585121 4.465593 5.087083 21 O 4.453332 5.999366 5.577175 5.278596 4.218286 22 O 5.107907 5.001996 3.066534 4.218066 5.277974 23 O 4.446925 5.288604 4.041822 4.200556 4.200238 11 12 13 14 15 11 H 0.000000 12 H 2.446633 0.000000 13 H 2.496024 4.267107 0.000000 14 H 4.200604 4.897023 2.355665 0.000000 15 C 2.976360 4.455955 2.425976 3.358570 0.000000 16 C 2.637474 3.293140 2.963759 3.466978 1.481429 17 C 3.689159 3.769657 3.466639 2.963848 2.310367 18 C 4.466519 5.046333 3.357837 2.425975 2.289025 19 H 2.585164 2.977146 3.697450 4.460196 2.210771 20 H 4.413684 3.916275 4.459940 3.697428 3.306454 21 O 3.066331 5.001782 2.688301 4.216515 1.191164 22 O 5.576793 5.999397 4.215571 2.687865 3.416089 23 O 4.041412 5.288491 2.659724 2.660293 1.395533 16 17 18 19 20 16 C 0.000000 17 C 1.373128 0.000000 18 C 2.310367 1.481456 0.000000 19 H 1.063304 2.181042 3.306492 0.000000 20 H 2.181055 1.063319 2.210812 2.640934 0.000000 21 O 2.435909 3.476047 3.416090 2.813341 4.443146 22 O 3.476047 2.435930 1.191159 4.443204 2.813405 23 O 2.308282 2.308301 1.395526 3.278902 3.278901 21 22 23 21 O 0.000000 22 O 4.478239 0.000000 23 O 2.266917 2.266906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297860 0.698332 -0.654711 2 6 0 1.372836 1.362664 0.106863 3 6 0 0.941600 0.779618 1.441365 4 6 0 0.941198 -0.779204 1.441627 5 6 0 1.372311 -1.362934 0.107393 6 6 0 2.297614 -0.699255 -0.654397 7 1 0 2.852249 1.224498 -1.408008 8 1 0 1.243306 2.422665 -0.007400 9 1 0 1.670231 1.124164 2.167376 10 1 0 1.669600 -1.123881 2.167813 11 1 0 1.242372 -2.422933 -0.006434 12 1 0 2.851857 -1.225949 -1.407435 13 1 0 -0.010925 -1.177326 1.756474 14 1 0 -0.010281 1.178339 1.756171 15 6 0 -1.438037 -1.144389 -0.205063 16 6 0 -0.385978 -0.686633 -1.142220 17 6 0 -0.385828 0.686495 -1.142355 18 6 0 -1.437697 1.144636 -0.205130 19 1 0 -0.076169 -1.320643 -1.937621 20 1 0 -0.076015 1.320291 -1.937947 21 8 0 -1.817421 -2.238932 0.072274 22 8 0 -1.816706 2.239307 0.072190 23 8 0 -1.967312 0.000223 0.392634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022720 0.9008903 0.6865888 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2900036640 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\Exo\guess3 frozen\HF\KK_HF_exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591248 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.79D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.76D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.34D-14 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 40 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.29D-01 9.16D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.51D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.39D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.64D-06 1.80D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.85D-08 1.40D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-10 1.18D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.20D-13 1.02D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.22D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 473 with 72 vectors. Isotropic polarizability for W= 0.000000 96.30 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50655 -1.44278 Alpha occ. eigenvalues -- -1.39049 -1.17842 -1.11761 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94134 -0.87698 -0.84843 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63099 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28344 0.28732 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41113 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47681 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72614 0.83609 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07855 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13160 1.16327 1.18562 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26239 1.26631 1.29432 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32038 1.33761 1.34171 1.35385 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50877 1.54293 Alpha virt. eigenvalues -- 1.60818 1.64328 1.70222 1.76962 1.77249 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90564 1.93185 1.93628 Alpha virt. eigenvalues -- 1.96265 1.96587 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14250 2.16491 2.32318 2.43098 2.51573 Alpha virt. eigenvalues -- 2.64000 3.29738 3.57298 3.74201 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267120 0.441529 -0.105608 0.009933 -0.103382 0.422002 2 C 0.441529 5.466222 0.263965 -0.063633 -0.041942 -0.103385 3 C -0.105608 0.263965 5.494897 0.219280 -0.063631 0.009933 4 C 0.009933 -0.063633 0.219280 5.494899 0.263956 -0.105609 5 C -0.103382 -0.041942 -0.063631 0.263956 5.466265 0.441531 6 C 0.422002 -0.103385 0.009933 -0.105609 0.441531 5.267120 7 H 0.404825 -0.036916 0.001921 -0.000001 0.002528 -0.034949 8 H -0.036372 0.397124 -0.033030 0.002203 0.000028 0.003161 9 H -0.001971 -0.053582 0.396845 -0.043400 0.003718 0.000167 10 H 0.000166 0.003718 -0.043400 0.396840 -0.053587 -0.001969 11 H 0.003161 0.000028 0.002203 -0.033033 0.397119 -0.036367 12 H -0.034949 0.002528 -0.000001 0.001921 -0.036919 0.404825 13 H -0.000265 0.002906 -0.032878 0.380070 -0.042829 0.003845 14 H 0.003845 -0.042830 0.380064 -0.032876 0.002906 -0.000265 15 C 0.000286 0.001197 0.002129 -0.018056 -0.005686 0.000026 16 C -0.030601 -0.019629 -0.002605 -0.015587 0.046095 -0.026801 17 C -0.026796 0.046097 -0.015582 -0.002608 -0.019631 -0.030595 18 C 0.000027 -0.005680 -0.018067 0.002128 0.001198 0.000285 19 H -0.000014 0.000604 0.000012 0.000205 -0.009597 -0.005094 20 H -0.005094 -0.009596 0.000205 0.000012 0.000603 -0.000015 21 O 0.000002 0.000001 0.000035 -0.002742 -0.000238 0.000031 22 O 0.000031 -0.000237 -0.002746 0.000035 0.000001 0.000002 23 O -0.000014 -0.000441 0.000844 0.000844 -0.000442 -0.000014 7 8 9 10 11 12 1 C 0.404825 -0.036372 -0.001971 0.000166 0.003161 -0.034949 2 C -0.036916 0.397124 -0.053582 0.003718 0.000028 0.002528 3 C 0.001921 -0.033030 0.396845 -0.043400 0.002203 -0.000001 4 C -0.000001 0.002203 -0.043400 0.396840 -0.033033 0.001921 5 C 0.002528 0.000028 0.003718 -0.053587 0.397119 -0.036919 6 C -0.034949 0.003161 0.000167 -0.001969 -0.036367 0.404825 7 H 0.422456 -0.002021 -0.000026 -0.000006 -0.000032 -0.001636 8 H -0.002021 0.415098 -0.000869 -0.000021 0.000001 -0.000032 9 H -0.000026 -0.000869 0.472113 -0.006037 -0.000021 -0.000006 10 H -0.000006 -0.000021 -0.006037 0.472122 -0.000870 -0.000026 11 H -0.000032 0.000001 -0.000021 -0.000870 0.415093 -0.002021 12 H -0.001636 -0.000032 -0.000006 -0.000026 -0.002021 0.422460 13 H 0.000001 -0.000038 0.001859 -0.025158 -0.000601 -0.000026 14 H -0.000026 -0.000602 -0.025162 0.001858 -0.000038 0.000001 15 C 0.000002 -0.000021 0.000004 0.000034 0.000762 -0.000020 16 C -0.000005 0.000445 -0.000019 0.001202 -0.009918 0.000893 17 C 0.000893 -0.009914 0.001202 -0.000019 0.000446 -0.000005 18 C -0.000020 0.000761 0.000034 0.000004 -0.000021 0.000002 19 H 0.000000 -0.000007 0.000001 0.000001 0.000216 0.000138 20 H 0.000138 0.000216 0.000001 0.000001 -0.000007 0.000000 21 O 0.000000 0.000000 0.000000 -0.000020 0.001407 0.000000 22 O 0.000000 0.001406 -0.000020 0.000000 0.000000 0.000000 23 O 0.000000 0.000022 0.000026 0.000026 0.000022 0.000000 13 14 15 16 17 18 1 C -0.000265 0.003845 0.000286 -0.030601 -0.026796 0.000027 2 C 0.002906 -0.042830 0.001197 -0.019629 0.046097 -0.005680 3 C -0.032878 0.380064 0.002129 -0.002605 -0.015582 -0.018067 4 C 0.380070 -0.032876 -0.018056 -0.015587 -0.002608 0.002128 5 C -0.042829 0.002906 -0.005686 0.046095 -0.019631 0.001198 6 C 0.003845 -0.000265 0.000026 -0.026801 -0.030595 0.000285 7 H 0.000001 -0.000026 0.000002 -0.000005 0.000893 -0.000020 8 H -0.000038 -0.000602 -0.000021 0.000445 -0.009914 0.000761 9 H 0.001859 -0.025162 0.000004 -0.000019 0.001202 0.000034 10 H -0.025158 0.001858 0.000034 0.001202 -0.000019 0.000004 11 H -0.000601 -0.000038 0.000762 -0.009918 0.000446 -0.000021 12 H -0.000026 0.000001 -0.000020 0.000893 -0.000005 0.000002 13 H 0.457505 -0.004041 0.002826 -0.004776 0.000572 -0.000185 14 H -0.004041 0.457508 -0.000184 0.000571 -0.004774 0.002833 15 C 0.002826 -0.000184 4.406659 0.145195 -0.075612 -0.082161 16 C -0.004776 0.000571 0.145195 5.966789 0.187433 -0.075629 17 C 0.000572 -0.004774 -0.075612 0.187433 5.966723 0.145226 18 C -0.000185 0.002833 -0.082161 -0.075629 0.145226 4.406627 19 H 0.000034 -0.000008 -0.025842 0.395173 -0.024583 0.002258 20 H -0.000008 0.000035 0.002257 -0.024586 0.395174 -0.025841 21 O 0.003001 -0.000009 0.565258 -0.082099 0.003662 -0.001273 22 O -0.000009 0.003011 -0.001272 0.003662 -0.082094 0.565236 23 O 0.000593 0.000584 0.185082 -0.104347 -0.104359 0.185105 19 20 21 22 23 1 C -0.000014 -0.005094 0.000002 0.000031 -0.000014 2 C 0.000604 -0.009596 0.000001 -0.000237 -0.000441 3 C 0.000012 0.000205 0.000035 -0.002746 0.000844 4 C 0.000205 0.000012 -0.002742 0.000035 0.000844 5 C -0.009597 0.000603 -0.000238 0.000001 -0.000442 6 C -0.005094 -0.000015 0.000031 0.000002 -0.000014 7 H 0.000000 0.000138 0.000000 0.000000 0.000000 8 H -0.000007 0.000216 0.000000 0.001406 0.000022 9 H 0.000001 0.000001 0.000000 -0.000020 0.000026 10 H 0.000001 0.000001 -0.000020 0.000000 0.000026 11 H 0.000216 -0.000007 0.001407 0.000000 0.000022 12 H 0.000138 0.000000 0.000000 0.000000 0.000000 13 H 0.000034 -0.000008 0.003001 -0.000009 0.000593 14 H -0.000008 0.000035 -0.000009 0.003011 0.000584 15 C -0.025842 0.002257 0.565258 -0.001272 0.185082 16 C 0.395173 -0.024586 -0.082099 0.003662 -0.104347 17 C -0.024583 0.395174 0.003662 -0.082094 -0.104359 18 C 0.002258 -0.025841 -0.001273 0.565236 0.185105 19 H 0.378454 -0.000122 -0.000911 -0.000003 0.001394 20 H -0.000122 0.378457 -0.000003 -0.000911 0.001394 21 O -0.000911 -0.000003 8.142129 -0.000001 -0.045014 22 O -0.000003 -0.000911 -0.000001 8.142150 -0.045015 23 O 0.001394 0.001394 -0.045014 -0.045015 8.639993 Mulliken charges: 1 1 C -0.207860 2 C -0.248049 3 C -0.454784 4 C -0.454781 5 C -0.248061 6 C -0.207864 7 H 0.242873 8 H 0.262462 9 H 0.255140 10 H 0.255140 11 H 0.262472 12 H 0.242872 13 H 0.257604 14 H 0.257601 15 C 0.897139 16 C -0.350857 17 C -0.350856 18 C 0.897152 19 H 0.287691 20 H 0.287688 21 O -0.583215 22 O -0.583224 23 O -0.716284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035013 2 C 0.014413 3 C 0.057957 4 C 0.057963 5 C 0.014410 6 C 0.035008 15 C 0.897139 16 C -0.063166 17 C -0.063168 18 C 0.897152 21 O -0.583215 22 O -0.583224 23 O -0.716284 APT charges: 1 1 C -0.094291 2 C -0.059609 3 C 0.049058 4 C 0.049052 5 C -0.059626 6 C -0.094264 7 H 0.058607 8 H 0.038217 9 H 0.008262 10 H 0.008266 11 H 0.038224 12 H 0.058602 13 H 0.028697 14 H 0.028692 15 C 1.222300 16 C -0.090289 17 C -0.090237 18 C 1.222277 19 H 0.039253 20 H 0.039245 21 O -0.765548 22 O -0.765545 23 O -0.869344 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035684 2 C -0.021391 3 C 0.086012 4 C 0.086016 5 C -0.021402 6 C -0.035662 15 C 1.222300 16 C -0.051036 17 C -0.050992 18 C 1.222277 21 O -0.765548 22 O -0.765545 23 O -0.869344 Electronic spatial extent (au): = 1847.4859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0007 Z= -2.2072 Tot= 5.9372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0109 YY= -84.6381 ZZ= -70.1062 XY= -0.0007 XZ= 2.0893 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7592 YY= -4.3864 ZZ= 10.1455 XY= -0.0007 XZ= 2.0893 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5748 YYY= -0.0115 ZZZ= 1.6711 XYY= 30.7253 XXY= 0.0097 XXZ= -14.3754 XZZ= 0.5409 YZZ= 0.0017 YYZ= -5.9663 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.6313 YYYY= -857.6194 ZZZZ= -408.7383 XXXY= -0.0200 XXXZ= -12.8891 YYYX= 0.0042 YYYZ= 0.0006 ZZZX= -7.5795 ZZZY= -0.0036 XXYY= -375.4314 XXZZ= -245.9214 YYZZ= -186.0740 XXYZ= 0.0052 YYXZ= -0.9458 ZZXY= 0.0017 N-N= 8.242900036640D+02 E-N=-3.065701176697D+03 KE= 6.044422825496D+02 Exact polarizability: 102.629 0.002 111.379 -5.202 -0.002 74.905 Approx polarizability: 99.856 0.003 122.583 -7.897 -0.004 70.675 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 --- -647.5484 -1.3949 -0.9912 -0.8629 0.0003 0.0004 Low frequencies --- 0.0005 42.3275 131.4068 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9128578 19.1647237 8.9241429 Diagonal vibrational hyperpolarizability: 322.5637544 -0.0170603 -9.9826170 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 -- -647.5484 42.3275 131.4068 Red. masses -- 7.8756 4.4544 6.9181 Frc consts -- 1.9457 0.0047 0.0704 IR Inten -- 67.5030 0.5151 0.0050 Raman Activ -- 122.9823 0.4899 3.1642 Depolar (P) -- 0.5617 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 2 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 3 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 4 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 5 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 6 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 7 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 8 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 9 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 10 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 11 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 12 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 13 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 14 1 -0.02 0.01 -0.10 0.18 0.34 -0.02 -0.03 -0.01 0.07 15 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 16 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 17 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 18 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 19 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 20 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 21 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 22 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 23 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 155.0268 192.6116 230.1211 Red. masses -- 8.9844 13.6478 5.5491 Frc consts -- 0.1272 0.2983 0.1731 IR Inten -- 6.3355 0.2311 0.8700 Raman Activ -- 1.5739 0.1584 2.2000 Depolar (P) -- 0.4316 0.7497 0.7500 Depolar (U) -- 0.6029 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 0.10 0.09 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 0.13 0.19 3 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 0.09 4 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 5 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 6 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 7 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 0.12 0.15 8 1 0.20 0.01 0.04 -0.08 0.00 0.00 0.25 0.14 0.22 9 1 0.24 0.01 0.02 -0.12 0.00 0.00 0.05 -0.10 0.20 10 1 0.24 -0.01 0.02 -0.12 0.00 0.00 -0.05 -0.10 -0.20 11 1 0.20 -0.01 0.04 -0.08 0.00 0.00 -0.25 0.14 -0.22 12 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 13 1 0.22 0.02 0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 14 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 0.09 0.13 0.04 15 6 -0.12 0.01 0.03 0.13 0.01 0.04 -0.04 -0.07 0.06 16 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 17 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 18 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 0.04 -0.07 -0.06 19 1 0.05 0.02 0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 20 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 21 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 22 8 -0.33 -0.02 -0.20 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 23 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 263.1957 265.1978 403.2675 Red. masses -- 1.9060 3.7393 3.4716 Frc consts -- 0.0778 0.1549 0.3326 IR Inten -- 0.0143 3.6755 5.7794 Raman Activ -- 0.7890 4.9280 12.1923 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.04 0.21 0.00 0.08 0.08 0.00 0.13 2 6 -0.04 0.00 -0.01 0.07 0.00 -0.09 -0.10 -0.02 -0.04 3 6 0.16 -0.03 0.05 -0.14 0.00 -0.16 0.15 0.01 0.05 4 6 -0.16 -0.03 -0.05 -0.14 0.00 -0.16 0.15 -0.01 0.05 5 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 0.02 -0.04 6 6 0.05 0.04 0.04 0.21 0.00 0.08 0.08 0.00 0.13 7 1 -0.11 0.04 -0.09 0.39 0.00 0.21 0.21 -0.01 0.22 8 1 -0.10 -0.01 0.01 0.10 0.01 -0.11 -0.16 -0.03 -0.08 9 1 0.41 -0.23 -0.11 -0.24 -0.02 -0.05 0.32 0.01 -0.13 10 1 -0.41 -0.23 0.11 -0.24 0.02 -0.05 0.32 -0.01 -0.13 11 1 0.10 -0.01 -0.01 0.10 -0.01 -0.11 -0.16 0.03 -0.08 12 1 0.11 0.04 0.08 0.39 0.00 0.21 0.21 0.01 0.22 13 1 -0.30 0.13 -0.29 -0.16 -0.01 -0.27 0.20 0.00 0.25 14 1 0.30 0.13 0.29 -0.16 0.01 -0.27 0.20 0.00 0.25 15 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 16 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 17 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 18 6 0.00 0.00 0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 19 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 20 1 0.00 0.00 0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 21 8 0.03 0.00 0.05 -0.05 0.02 0.07 -0.06 0.04 0.07 22 8 -0.03 0.00 -0.05 -0.05 -0.02 0.07 -0.06 -0.04 0.07 23 8 0.00 0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 10 11 12 A A A Frequencies -- 436.1736 483.7996 588.0880 Red. masses -- 8.3140 6.0045 4.1028 Frc consts -- 0.9319 0.8281 0.8360 IR Inten -- 11.0853 0.3514 0.2500 Raman Activ -- 1.5551 10.4186 5.7875 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 2 6 -0.07 0.00 -0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 3 6 0.07 0.01 -0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 4 6 0.07 -0.01 -0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 5 6 -0.07 0.00 -0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 6 6 0.07 -0.01 0.10 0.02 0.02 0.08 -0.20 0.14 0.00 7 1 0.20 -0.01 0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 8 1 -0.15 -0.02 -0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 9 1 0.17 -0.01 -0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 10 1 0.17 0.01 -0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 11 1 -0.15 0.02 -0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 12 1 0.20 0.01 0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 13 1 0.11 0.00 0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 14 1 0.11 0.00 0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 15 6 -0.07 -0.01 0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 16 6 -0.18 0.03 0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 17 6 -0.18 -0.03 0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 18 6 -0.07 0.01 0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 19 1 -0.23 -0.01 0.08 0.21 -0.19 0.38 0.04 0.06 -0.02 20 1 -0.23 0.01 0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 21 8 0.22 -0.20 -0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 22 8 0.22 0.20 -0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 23 8 -0.19 0.00 0.22 0.00 0.06 0.00 0.00 -0.03 0.00 13 14 15 A A A Frequencies -- 619.3954 635.2677 648.8715 Red. masses -- 3.0794 5.8161 4.5381 Frc consts -- 0.6961 1.3829 1.1257 IR Inten -- 0.5125 0.0778 11.1563 Raman Activ -- 3.9475 16.4109 1.2362 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.18 -0.15 0.03 0.18 0.03 -0.06 0.12 2 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 -0.08 -0.04 0.00 3 6 0.00 0.07 0.04 0.07 0.06 -0.20 -0.01 0.05 0.03 4 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 0.01 0.05 -0.03 5 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 0.08 -0.04 0.00 6 6 -0.09 -0.04 -0.18 -0.15 -0.03 0.18 -0.03 -0.06 -0.12 7 1 0.28 0.06 0.39 -0.08 -0.20 0.06 0.13 0.01 0.25 8 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 0.02 -0.03 -0.03 9 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 0.12 0.02 -0.08 10 1 -0.18 0.04 0.12 0.16 0.12 -0.22 -0.12 0.02 0.08 11 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 -0.02 -0.03 0.03 12 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 -0.13 0.01 -0.25 13 1 -0.07 0.10 -0.22 0.11 0.02 0.05 -0.04 0.07 -0.16 14 1 0.07 0.10 0.22 0.11 -0.02 0.05 0.04 0.07 0.16 15 6 -0.01 0.05 0.06 0.06 0.05 0.05 0.15 -0.09 -0.05 16 6 -0.05 -0.07 0.05 0.06 0.02 0.05 0.20 0.12 -0.01 17 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 -0.20 0.12 0.01 18 6 0.01 0.05 -0.06 0.06 -0.05 0.05 -0.15 -0.09 0.05 19 1 -0.11 -0.19 0.13 0.12 0.00 0.10 0.36 0.28 -0.08 20 1 0.11 -0.19 -0.13 0.12 0.00 0.10 -0.36 0.28 0.08 21 8 0.06 -0.01 -0.07 -0.01 0.07 -0.02 -0.12 0.05 0.09 22 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.01 0.12 0.05 -0.09 23 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 685.7618 791.5208 810.4049 Red. masses -- 10.5919 8.3401 3.4301 Frc consts -- 2.9348 3.0786 1.3273 IR Inten -- 1.7431 20.7649 3.5345 Raman Activ -- 10.3081 0.4402 5.9632 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2260 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 2 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 3 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 4 6 -0.02 0.02 0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 5 6 -0.02 0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 6 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 7 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 -0.30 0.00 -0.25 8 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 -0.37 -0.14 -0.25 9 1 0.01 0.01 0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 10 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 11 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 -0.37 0.14 -0.25 12 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 13 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 0.02 -0.09 0.07 14 1 0.00 0.06 0.04 0.01 0.01 0.09 0.02 0.09 0.07 15 6 0.03 0.36 0.06 -0.13 -0.04 0.28 0.20 -0.05 0.19 16 6 0.00 0.05 -0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 17 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 18 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 0.20 0.05 0.19 19 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 -0.06 0.03 -0.03 20 1 -0.20 0.21 0.08 0.03 0.30 -0.24 -0.06 -0.03 -0.03 21 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 22 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 23 8 -0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 19 20 21 A A A Frequencies -- 819.4026 847.7732 861.3213 Red. masses -- 1.4492 6.5409 3.5387 Frc consts -- 0.5733 2.7698 1.5468 IR Inten -- 131.1505 1.6540 12.2391 Raman Activ -- 7.8761 10.2412 16.5645 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.05 0.04 0.04 -0.02 0.07 0.01 -0.04 2 6 0.01 0.04 -0.01 0.02 -0.04 0.01 0.03 0.14 -0.10 3 6 -0.02 0.00 0.04 0.04 0.01 0.00 -0.05 0.21 0.17 4 6 -0.02 0.00 0.04 -0.04 0.01 0.00 -0.05 -0.21 0.17 5 6 0.01 -0.04 -0.01 -0.02 -0.04 -0.01 0.03 -0.14 -0.10 6 6 -0.04 0.02 -0.05 -0.04 0.04 0.02 0.07 -0.01 -0.04 7 1 0.31 0.04 0.25 -0.05 0.01 -0.11 -0.05 -0.11 -0.21 8 1 0.37 0.12 0.21 -0.16 -0.07 -0.04 -0.07 0.11 -0.40 9 1 0.04 -0.01 -0.02 -0.04 0.01 0.08 -0.06 0.17 0.20 10 1 0.04 0.01 -0.02 0.04 0.01 -0.08 -0.06 -0.17 0.20 11 1 0.37 -0.12 0.21 0.16 -0.07 0.04 -0.07 -0.11 -0.40 12 1 0.31 -0.04 0.25 0.05 0.01 0.11 -0.05 0.11 -0.21 13 1 0.02 -0.05 0.10 0.00 0.04 0.16 -0.09 -0.21 0.09 14 1 0.02 0.05 0.10 0.00 0.04 -0.16 -0.09 0.21 0.09 15 6 0.07 -0.01 0.06 0.33 -0.03 0.26 -0.03 0.00 -0.02 16 6 -0.02 -0.02 -0.03 -0.14 -0.02 -0.17 0.02 -0.01 0.00 17 6 -0.02 0.02 -0.03 0.14 -0.02 0.17 0.02 0.01 0.00 18 6 0.07 0.01 0.06 -0.33 -0.03 -0.26 -0.03 0.00 -0.02 19 1 -0.29 0.01 -0.16 -0.33 -0.03 -0.25 -0.10 0.03 -0.09 20 1 -0.29 -0.01 -0.16 0.33 -0.03 0.25 -0.10 -0.03 -0.09 21 8 -0.01 0.00 -0.02 -0.07 0.04 -0.07 0.01 0.00 0.01 22 8 -0.01 0.00 -0.02 0.07 0.04 0.07 0.01 0.00 0.01 23 8 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 0.02 22 23 24 A A A Frequencies -- 897.2580 926.2331 937.8860 Red. masses -- 1.1943 7.1358 1.7702 Frc consts -- 0.5665 3.6069 0.9174 IR Inten -- 4.3984 1.1642 0.9710 Raman Activ -- 10.1427 4.0371 16.0222 Depolar (P) -- 0.4461 0.5377 0.7500 Depolar (U) -- 0.6170 0.6993 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.08 0.05 0.02 2 6 -0.01 0.02 0.00 0.01 -0.01 0.03 0.03 -0.12 0.05 3 6 0.07 -0.02 0.00 -0.03 -0.01 -0.02 0.04 0.04 -0.01 4 6 0.07 0.02 0.00 -0.03 0.01 -0.02 -0.04 0.04 0.01 5 6 -0.01 -0.02 0.00 0.01 0.01 0.03 -0.03 -0.12 -0.05 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.08 0.05 -0.02 7 1 -0.05 -0.06 -0.05 -0.19 -0.03 -0.13 -0.16 0.06 -0.14 8 1 -0.04 0.02 0.00 0.09 0.01 0.07 -0.50 -0.21 -0.20 9 1 -0.27 0.26 0.21 0.11 -0.14 -0.10 -0.06 0.09 0.07 10 1 -0.27 -0.26 0.21 0.11 0.14 -0.10 0.06 0.09 -0.07 11 1 -0.04 -0.02 0.00 0.08 -0.01 0.07 0.50 -0.21 0.20 12 1 -0.05 0.06 -0.05 -0.19 0.03 -0.13 0.16 0.06 0.14 13 1 -0.15 0.34 -0.28 0.07 -0.11 0.11 -0.01 0.09 0.17 14 1 -0.15 -0.34 -0.28 0.07 0.11 0.11 0.01 0.09 -0.17 15 6 0.01 0.00 0.01 -0.01 -0.06 0.06 -0.05 0.01 0.00 16 6 0.01 -0.02 -0.02 0.27 -0.03 -0.28 0.05 0.02 0.01 17 6 0.01 0.02 -0.02 0.27 0.03 -0.28 -0.05 0.02 -0.01 18 6 0.01 0.00 0.01 -0.01 0.06 0.06 0.05 0.01 0.00 19 1 -0.24 0.02 -0.16 0.15 -0.14 -0.27 -0.09 0.09 -0.10 20 1 -0.24 -0.02 -0.16 0.15 0.14 -0.27 0.09 0.09 0.10 21 8 0.00 0.00 0.00 -0.05 -0.09 0.03 0.01 -0.01 0.00 22 8 0.00 0.00 0.00 -0.05 0.09 0.03 -0.01 -0.01 0.00 23 8 -0.02 0.00 0.00 -0.28 0.00 0.27 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 952.8352 973.9133 1009.8824 Red. masses -- 2.3851 1.2460 7.6787 Frc consts -- 1.2758 0.6963 4.6140 IR Inten -- 3.4060 21.5754 101.7017 Raman Activ -- 1.4825 23.2964 0.1502 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 0.03 -0.02 0.04 0.01 0.01 0.01 2 6 0.00 -0.07 0.09 0.02 -0.01 0.04 0.00 -0.03 0.02 3 6 0.03 0.02 -0.19 -0.02 0.00 -0.04 0.01 0.01 -0.01 4 6 -0.03 0.02 0.19 -0.02 0.00 -0.04 -0.01 0.01 0.01 5 6 0.00 -0.07 -0.09 0.02 0.01 0.04 0.00 -0.03 -0.02 6 6 0.10 0.01 -0.04 0.03 0.02 0.04 -0.01 0.01 -0.01 7 1 -0.12 0.20 0.16 -0.27 -0.07 -0.21 -0.09 0.03 -0.05 8 1 0.22 -0.02 0.33 0.09 0.00 0.07 -0.05 -0.04 -0.01 9 1 0.08 0.12 -0.28 0.09 -0.16 -0.06 -0.01 0.03 0.00 10 1 -0.08 0.12 0.28 0.09 0.16 -0.06 0.01 0.03 0.00 11 1 -0.22 -0.02 -0.33 0.09 0.00 0.07 0.05 -0.04 0.01 12 1 0.12 0.20 -0.16 -0.27 0.07 -0.21 0.09 0.03 0.05 13 1 -0.11 0.21 0.18 0.07 -0.14 0.05 -0.01 0.02 0.03 14 1 0.11 0.21 -0.18 0.07 0.14 0.05 0.01 0.02 -0.03 15 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 0.12 -0.04 16 6 0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.14 0.04 0.14 17 6 -0.01 -0.01 0.01 0.00 0.02 0.03 0.14 0.04 -0.14 18 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.12 0.04 19 1 -0.07 0.02 -0.06 -0.46 0.09 -0.26 -0.27 -0.25 0.33 20 1 0.07 0.02 0.06 -0.46 -0.09 -0.26 0.27 -0.25 -0.33 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.17 0.02 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.17 -0.02 23 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 -0.55 0.00 28 29 30 A A A Frequencies -- 1066.1041 1067.3505 1097.1686 Red. masses -- 2.6866 1.7614 2.2154 Frc consts -- 1.7991 1.1823 1.5713 IR Inten -- 7.2029 4.7156 22.3391 Raman Activ -- 10.1453 14.9315 2.8564 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3653 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 -0.08 0.02 0.04 -0.04 0.02 -0.05 0.15 2 6 -0.01 0.14 0.01 0.00 -0.07 0.02 0.01 0.11 0.02 3 6 -0.04 -0.16 0.05 0.04 0.02 0.03 0.02 -0.04 -0.08 4 6 -0.04 0.16 0.05 -0.04 0.03 -0.03 -0.02 -0.04 0.08 5 6 -0.01 -0.14 0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 6 6 0.08 -0.12 -0.08 -0.02 0.03 0.04 -0.02 -0.05 -0.15 7 1 0.11 0.13 -0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 8 1 -0.43 0.10 0.13 0.03 -0.05 0.13 -0.18 0.06 -0.19 9 1 0.03 -0.25 0.02 -0.09 0.07 0.14 0.00 -0.07 -0.05 10 1 0.02 0.25 0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 11 1 -0.43 -0.10 0.13 -0.04 -0.06 -0.13 0.18 0.06 0.19 12 1 0.11 -0.13 -0.07 -0.07 0.07 -0.03 0.46 -0.12 0.26 13 1 0.00 0.20 0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 14 1 0.00 -0.20 0.22 -0.01 0.05 -0.17 0.03 -0.05 -0.03 15 6 -0.01 0.00 -0.01 0.06 -0.05 -0.07 0.04 -0.03 -0.03 16 6 0.02 0.01 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 17 6 0.02 -0.01 0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 18 6 -0.01 0.00 -0.02 -0.06 -0.05 0.07 -0.04 -0.03 0.03 19 1 -0.10 0.09 -0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 20 1 -0.09 -0.09 -0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.04 0.00 31 32 33 A A A Frequencies -- 1116.5239 1149.1012 1161.0302 Red. masses -- 1.4135 1.5520 2.1291 Frc consts -- 1.0382 1.2074 1.6909 IR Inten -- 2.4942 0.1711 27.5663 Raman Activ -- 2.0281 0.2579 0.7455 Depolar (P) -- 0.6954 0.7500 0.7500 Depolar (U) -- 0.8203 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 2 6 -0.04 0.03 -0.07 0.01 0.06 0.00 -0.02 0.02 -0.02 3 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 4 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 5 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 0.02 0.02 0.02 6 6 0.05 0.01 0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 7 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 0.02 0.03 0.11 8 1 0.39 0.11 0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 9 1 0.01 0.01 -0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 10 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 11 1 0.39 -0.11 0.15 0.28 0.00 0.20 -0.01 0.02 0.04 12 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 13 1 -0.03 0.15 0.11 0.00 -0.07 0.21 0.02 -0.09 0.23 14 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 -0.02 -0.09 -0.23 15 6 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 16 6 -0.02 -0.02 -0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 17 6 -0.02 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 18 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 19 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 20 1 0.14 0.22 0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 23 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 34 35 36 A A A Frequencies -- 1166.1587 1182.1455 1189.1067 Red. masses -- 1.5246 1.5739 1.6791 Frc consts -- 1.2216 1.2959 1.3988 IR Inten -- 27.6695 15.4121 2.5777 Raman Activ -- 29.1348 1.6046 8.9142 Depolar (P) -- 0.2226 0.7500 0.4794 Depolar (U) -- 0.3642 0.8571 0.6481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.03 0.03 0.02 0.05 0.06 0.10 -0.01 2 6 0.02 -0.01 -0.05 -0.07 -0.01 -0.07 -0.07 0.00 0.02 3 6 -0.01 -0.05 0.03 0.10 0.00 0.03 0.01 0.09 -0.03 4 6 -0.01 0.05 0.03 -0.10 0.00 -0.03 0.01 -0.09 -0.03 5 6 0.02 0.01 -0.05 0.07 -0.01 0.07 -0.07 0.00 0.02 6 6 -0.02 0.04 0.03 -0.03 0.02 -0.05 0.06 -0.10 -0.01 7 1 -0.01 -0.14 -0.03 -0.20 -0.02 -0.14 -0.19 0.33 -0.04 8 1 0.16 -0.01 -0.14 0.34 0.07 0.20 0.13 0.07 0.38 9 1 0.02 -0.02 -0.02 -0.16 0.09 0.23 0.01 0.24 -0.09 10 1 0.02 0.02 -0.02 0.16 0.09 -0.23 0.01 -0.24 -0.09 11 1 0.16 0.01 -0.14 -0.34 0.07 -0.20 0.14 -0.07 0.38 12 1 -0.01 0.14 -0.03 0.20 -0.02 0.14 -0.19 -0.33 -0.04 13 1 -0.01 0.10 0.08 0.04 -0.11 0.24 -0.01 -0.04 -0.04 14 1 -0.01 -0.10 0.08 -0.04 -0.11 -0.24 -0.01 0.04 -0.04 15 6 0.04 -0.02 -0.04 0.00 -0.01 -0.02 0.02 -0.01 -0.01 16 6 -0.02 0.08 0.03 0.03 0.00 0.04 -0.02 0.03 0.01 17 6 -0.02 -0.08 0.03 -0.03 0.00 -0.04 -0.02 -0.03 0.01 18 6 0.04 0.02 -0.04 0.00 -0.01 0.02 0.02 0.01 -0.01 19 1 0.20 0.54 -0.24 -0.28 0.04 -0.12 0.14 0.24 -0.09 20 1 0.20 -0.54 -0.24 0.28 0.04 0.12 0.14 -0.24 -0.09 21 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 23 8 -0.04 0.00 0.04 0.00 0.01 0.00 -0.02 0.00 0.02 37 38 39 A A A Frequencies -- 1294.3625 1303.3120 1317.4831 Red. masses -- 1.2204 2.0975 1.5850 Frc consts -- 1.2046 2.0992 1.6209 IR Inten -- 1.1539 221.5402 114.5204 Raman Activ -- 9.8165 61.2584 10.8153 Depolar (P) -- 0.7500 0.2228 0.2192 Depolar (U) -- 0.8571 0.3644 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.03 -0.05 -0.02 0.00 0.02 0.00 2 6 -0.05 0.04 0.05 -0.02 0.02 0.03 0.02 0.00 0.01 3 6 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 4 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 5 6 0.05 0.04 -0.05 -0.02 -0.02 0.03 0.02 0.00 0.01 6 6 -0.03 -0.04 0.02 0.03 0.05 -0.02 0.00 -0.02 0.00 7 1 0.17 -0.35 -0.14 0.17 -0.41 -0.17 -0.15 0.34 0.13 8 1 -0.29 0.06 0.47 -0.19 0.03 0.31 0.16 -0.03 -0.34 9 1 -0.01 0.09 -0.02 -0.02 -0.06 0.05 0.04 -0.04 -0.04 10 1 0.01 0.09 0.02 -0.02 0.06 0.05 0.04 0.04 -0.04 11 1 0.29 0.06 -0.47 -0.19 -0.03 0.31 0.16 0.03 -0.34 12 1 -0.17 -0.35 0.14 0.17 0.41 -0.17 -0.15 -0.34 0.13 13 1 -0.01 0.03 0.03 0.04 -0.19 -0.14 -0.05 0.25 0.17 14 1 0.01 0.03 -0.03 0.04 0.19 -0.14 -0.05 -0.25 0.17 15 6 -0.01 0.00 0.00 0.12 -0.06 -0.10 0.08 -0.05 -0.09 16 6 0.00 0.00 0.00 -0.07 -0.05 0.02 -0.02 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 0.05 0.02 -0.02 0.03 0.03 18 6 0.01 0.00 0.00 0.12 0.06 -0.10 0.08 0.05 -0.09 19 1 0.01 0.02 -0.02 0.04 -0.10 0.11 -0.15 -0.21 0.11 20 1 -0.01 0.02 0.02 0.04 0.10 0.11 -0.15 0.21 0.11 21 8 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.01 23 8 0.00 -0.01 0.00 -0.08 0.00 0.07 -0.05 0.00 0.05 40 41 42 A A A Frequencies -- 1380.0340 1407.6388 1419.9496 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2479 2.1170 1.2906 IR Inten -- 4.9855 21.8658 1.5968 Raman Activ -- 8.5935 31.5746 3.9261 Depolar (P) -- 0.5577 0.2894 0.7500 Depolar (U) -- 0.7160 0.4488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 2 6 0.04 -0.01 0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 3 6 -0.04 0.01 -0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 4 6 -0.04 -0.01 -0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 5 6 0.04 0.01 0.02 -0.05 0.00 0.09 0.03 0.00 0.02 6 6 0.00 0.01 -0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 7 1 0.08 -0.17 -0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 8 1 -0.13 -0.03 0.08 0.04 0.00 -0.05 0.01 0.01 0.01 9 1 0.13 0.42 -0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 10 1 0.13 -0.42 -0.35 -0.04 0.29 0.16 0.06 -0.42 -0.20 11 1 -0.13 0.03 0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 12 1 0.08 0.17 -0.06 0.07 0.11 -0.07 -0.02 -0.04 0.00 13 1 -0.07 0.23 0.22 -0.09 0.43 0.29 -0.09 0.48 0.19 14 1 -0.07 -0.23 0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 15 6 -0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 16 6 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 17 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 18 6 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 19 1 -0.08 -0.04 0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 20 1 -0.08 0.04 0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3524 1515.0233 1529.0433 Red. masses -- 1.5288 1.3794 1.4033 Frc consts -- 1.9342 1.8654 1.9330 IR Inten -- 4.8844 7.4957 1.1140 Raman Activ -- 1.6438 0.3271 0.3156 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 -0.09 3 6 0.00 0.00 0.00 0.01 0.09 -0.08 -0.02 0.00 0.04 4 6 0.00 0.00 0.00 -0.01 0.09 0.08 0.02 0.00 -0.04 5 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 0.09 6 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.06 0.00 7 1 -0.02 0.03 0.00 -0.02 0.08 0.02 -0.23 0.42 0.16 8 1 -0.01 0.00 -0.02 -0.05 -0.02 0.11 -0.27 0.03 0.38 9 1 0.01 0.02 -0.02 -0.06 -0.46 0.24 0.03 0.04 -0.02 10 1 -0.01 0.02 0.02 0.06 -0.46 -0.24 -0.03 0.04 0.02 11 1 0.01 0.00 0.02 0.05 -0.02 -0.11 0.27 0.03 -0.38 12 1 0.02 0.03 0.00 0.02 0.08 -0.02 0.23 0.42 -0.16 13 1 0.01 -0.05 -0.02 0.07 -0.36 -0.23 0.01 0.06 0.02 14 1 -0.01 -0.05 0.02 -0.07 -0.36 0.23 -0.01 0.06 -0.02 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 20 1 -0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 21 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5403 1600.9406 1655.5439 Red. masses -- 2.3412 1.7032 3.6737 Frc consts -- 3.2949 2.5720 5.9325 IR Inten -- 31.2940 4.0385 7.2533 Raman Activ -- 92.8295 5.2844 5.9703 Depolar (P) -- 0.2791 0.4931 0.7428 Depolar (U) -- 0.4364 0.6605 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 2 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 3 6 0.01 0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 4 6 0.01 -0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 5 6 0.00 0.06 -0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 6 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 -0.08 -0.22 0.05 7 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 0.19 -0.28 -0.12 8 1 0.02 -0.03 0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 9 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 10 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.05 11 1 0.02 0.03 0.22 0.31 0.00 -0.42 0.07 0.09 0.00 12 1 0.11 0.19 -0.06 0.20 0.26 -0.17 0.19 0.28 -0.12 13 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.10 14 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 15 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.05 0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 17 6 0.05 -0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 18 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 20 1 -0.30 0.16 0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 21 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 22 8 -0.01 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1669.4165 1702.8522 1725.2633 Red. masses -- 1.1681 1.1370 2.6374 Frc consts -- 1.9181 1.9424 4.6253 IR Inten -- 17.4804 6.2541 14.1994 Raman Activ -- 14.0456 19.3665 12.3481 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 2 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 3 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 4 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 5 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 6 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 7 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 8 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 9 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 10 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 11 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 12 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 13 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 14 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 20 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6942 2064.5211 3206.9243 Red. masses -- 12.7059 12.3338 1.0742 Frc consts -- 29.3691 30.9732 6.5091 IR Inten -- 637.9329 229.8983 9.0418 Raman Activ -- 34.3251 96.4261 54.1712 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 5 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 9 1 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 -0.21 -0.46 10 1 -0.02 -0.01 0.03 0.00 0.01 0.01 0.48 -0.21 0.47 11 1 0.04 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.03 0.04 -0.01 0.04 0.02 -0.10 -0.03 0.01 14 1 -0.01 0.03 -0.04 -0.01 -0.04 0.02 0.10 -0.03 -0.01 15 6 0.22 0.51 -0.16 0.19 0.54 -0.14 0.00 0.00 0.00 16 6 -0.02 -0.05 0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 17 6 0.02 -0.05 -0.02 -0.03 0.04 0.02 0.00 0.00 0.00 18 6 -0.22 0.51 0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 19 1 0.05 0.09 -0.05 0.08 0.13 -0.03 0.00 0.00 0.00 20 1 -0.05 0.09 0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 21 8 -0.13 -0.34 0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 -0.11 0.32 0.08 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.1332 3290.1936 3304.8197 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5746 6.9408 7.0231 IR Inten -- 20.7231 3.3016 7.8853 Raman Activ -- 182.1526 18.4129 38.7074 Depolar (P) -- 0.1832 0.7500 0.5742 Depolar (U) -- 0.3096 0.8571 0.7295 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 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 4 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 9 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 10 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 11 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.19 14 1 -0.15 0.05 0.03 -0.62 0.25 0.19 0.61 -0.25 -0.19 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3564 3350.3617 3362.7270 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1326 7.1940 7.2863 IR Inten -- 1.1654 4.0974 10.0619 Raman Activ -- 48.9460 88.7371 19.7072 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 2 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 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 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 6 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 7 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 8 1 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 12 1 0.33 -0.31 -0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 13 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 14 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3372.9681 3469.9987 3487.6085 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3628 7.7394 7.8860 IR Inten -- 13.0612 0.1232 1.2545 Raman Activ -- 212.4175 42.8305 73.3525 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 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 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.44 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.44 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.01 0.01 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 0.02 -0.04 -0.05 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.22 0.42 0.52 0.22 -0.42 -0.52 20 1 0.00 0.00 0.00 0.22 0.42 -0.53 0.22 0.42 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.108942003.286242628.56202 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20227 0.90089 0.68659 1 imaginary frequencies ignored. Zero-point vibrational energy 513160.2 (Joules/Mol) 122.64824 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.90 189.06 223.05 277.12 331.09 (Kelvin) 378.68 381.56 580.21 627.56 696.08 846.13 891.17 914.01 933.58 986.66 1138.82 1165.99 1178.94 1219.75 1239.25 1290.95 1332.64 1349.41 1370.92 1401.24 1452.99 1533.88 1535.68 1578.58 1606.43 1653.30 1670.46 1677.84 1700.84 1710.86 1862.30 1875.17 1895.56 1985.56 2025.28 2042.99 2108.31 2179.78 2199.95 2223.69 2303.39 2381.96 2401.92 2450.02 2482.27 2849.77 2970.38 4614.04 4644.56 4733.85 4754.89 4804.58 4820.42 4838.21 4852.94 4992.55 5017.88 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159900 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.840 Vibration 1 0.595 1.980 5.147 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282699D-73 -73.548675 -169.352084 Total V=0 0.225426D+17 16.353004 37.654182 Vib (Bot) 0.300764D-87 -87.521774 -201.526333 Vib (Bot) 1 0.488725D+01 0.689065 1.586630 Vib (Bot) 2 0.155086D+01 0.190572 0.438807 Vib (Bot) 3 0.130603D+01 0.115954 0.266995 Vib (Bot) 4 0.103810D+01 0.016237 0.037387 Vib (Bot) 5 0.855845D+00 -0.067605 -0.155666 Vib (Bot) 6 0.736809D+00 -0.132645 -0.305427 Vib (Bot) 7 0.730516D+00 -0.136370 -0.314004 Vib (Bot) 8 0.440921D+00 -0.355639 -0.818890 Vib (Bot) 9 0.397540D+00 -0.400619 -0.922460 Vib (Bot) 10 0.344566D+00 -0.462728 -1.065471 Vib (Bot) 11 0.257013D+00 -0.590045 -1.358630 Vib (Bot) 12 0.236253D+00 -0.626623 -1.442852 Vib (V=0) 0.239831D+03 2.379905 5.479933 Vib (V=0) 1 0.541276D+01 0.733419 1.688759 Vib (V=0) 2 0.212946D+01 0.328270 0.755871 Vib (V=0) 3 0.189847D+01 0.278404 0.641049 Vib (V=0) 4 0.165223D+01 0.218071 0.502128 Vib (V=0) 5 0.149120D+01 0.173535 0.399579 Vib (V=0) 6 0.139044D+01 0.143153 0.329622 Vib (V=0) 7 0.138524D+01 0.141526 0.325875 Vib (V=0) 8 0.116664D+01 0.066938 0.154129 Vib (V=0) 9 0.113878D+01 0.056439 0.129956 Vib (V=0) 10 0.110723D+01 0.044237 0.101859 Vib (V=0) 11 0.106219D+01 0.026201 0.060331 Vib (V=0) 12 0.105301D+01 0.022431 0.051649 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100643D+07 6.002783 13.821919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004917 0.000008886 -0.000000353 2 6 0.000007033 -0.000006254 -0.000006025 3 6 -0.000002548 0.000006779 -0.000008566 4 6 -0.000004453 -0.000003721 -0.000001912 5 6 0.000014290 0.000007723 -0.000001895 6 6 -0.000013310 -0.000008518 -0.000013805 7 1 -0.000001930 0.000000261 0.000004570 8 1 0.000001439 0.000002185 0.000002388 9 1 -0.000006783 -0.000003598 0.000003855 10 1 -0.000000379 0.000000842 0.000006211 11 1 -0.000001513 -0.000001932 0.000000182 12 1 -0.000000292 -0.000000998 0.000003606 13 1 0.000007569 0.000003993 0.000003743 14 1 0.000012506 -0.000006187 0.000003602 15 6 0.000007630 -0.000008140 0.000006479 16 6 -0.000003458 0.000011879 0.000000643 17 6 -0.000000803 -0.000019780 0.000004634 18 6 0.000003111 0.000018338 -0.000009728 19 1 0.000003558 0.000001388 -0.000008246 20 1 -0.000000140 0.000003268 0.000004851 21 8 -0.000003384 0.000004851 0.000003613 22 8 -0.000000782 -0.000013511 0.000004740 23 8 -0.000012445 0.000002245 -0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019780 RMS 0.000006890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016090 RMS 0.000003563 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 --- -0.04829 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02108 Eigenvalues --- 0.02470 0.02958 0.03111 0.03755 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05063 Eigenvalues --- 0.05288 0.05475 0.05928 0.06104 0.06958 Eigenvalues --- 0.07802 0.08421 0.08812 0.09751 0.10424 Eigenvalues --- 0.11700 0.13027 0.13954 0.14138 0.14209 Eigenvalues --- 0.16250 0.16874 0.20951 0.21844 0.25184 Eigenvalues --- 0.25993 0.26955 0.27806 0.29438 0.30155 Eigenvalues --- 0.35586 0.36391 0.36503 0.36937 0.38000 Eigenvalues --- 0.38573 0.38889 0.39663 0.39748 0.39780 Eigenvalues --- 0.39804 0.42455 0.42632 0.47415 0.48258 Eigenvalues --- 0.51406 1.01952 1.03428 Eigenvectors required to have negative eigenvalues: R6 R15 D75 D77 R2 1 -0.57141 -0.57138 0.13648 -0.13645 -0.13073 R20 D1 D47 D38 D11 1 0.12982 0.12671 -0.12671 0.11905 -0.11905 Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013922 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.00001 0.00000 0.00000 0.00000 2.58899 R2 2.64106 0.00000 0.00000 0.00001 0.00001 2.64107 R3 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R4 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R5 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R6 4.27206 -0.00001 0.00000 0.00010 0.00010 4.27215 R7 2.94575 0.00000 0.00000 0.00001 0.00001 2.94575 R8 2.04990 0.00001 0.00000 0.00002 0.00002 2.04993 R9 2.03894 0.00001 0.00000 0.00003 0.00003 2.03897 R10 2.87013 0.00001 0.00000 0.00002 0.00002 2.87016 R11 2.04991 0.00000 0.00000 0.00001 0.00001 2.04993 R12 2.03895 0.00001 0.00000 0.00002 0.00002 2.03897 R13 2.58898 0.00002 0.00000 0.00001 0.00001 2.58899 R14 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R15 4.27199 0.00000 0.00000 0.00016 0.00016 4.27215 R16 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R17 2.79949 0.00000 0.00000 0.00002 0.00002 2.79951 R18 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R19 2.63717 0.00000 0.00000 -0.00002 -0.00002 2.63715 R20 2.59484 0.00001 0.00000 0.00000 0.00000 2.59484 R21 2.00935 0.00001 0.00000 0.00001 0.00001 2.00937 R22 2.79955 -0.00001 0.00000 -0.00003 -0.00003 2.79951 R23 2.00938 -0.00001 0.00000 -0.00002 -0.00002 2.00937 R24 2.25096 0.00001 0.00000 0.00001 0.00001 2.25098 R25 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63715 A1 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A2 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A3 2.08351 0.00000 0.00000 0.00000 0.00000 2.08352 A4 2.08746 0.00000 0.00000 0.00000 0.00000 2.08745 A5 2.09541 0.00000 0.00000 0.00003 0.00003 2.09544 A6 1.64391 0.00001 0.00000 0.00002 0.00002 1.64393 A7 2.02430 0.00000 0.00000 -0.00002 -0.00002 2.02428 A8 1.72119 -0.00001 0.00000 -0.00001 -0.00001 1.72118 A9 1.71388 0.00000 0.00000 -0.00001 -0.00001 1.71387 A10 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A11 1.84982 0.00000 0.00000 -0.00004 -0.00004 1.84978 A12 1.94442 0.00000 0.00000 0.00002 0.00002 1.94444 A13 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89408 A14 1.94901 0.00000 0.00000 0.00001 0.00001 1.94903 A15 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85452 A16 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A17 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A18 1.94901 0.00000 0.00000 0.00002 0.00002 1.94903 A19 1.84977 0.00000 0.00000 0.00002 0.00002 1.84978 A20 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A21 1.85454 0.00000 0.00000 -0.00003 -0.00003 1.85452 A22 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08745 A23 2.02427 0.00000 0.00000 0.00001 0.00001 2.02428 A24 1.72120 0.00000 0.00000 -0.00002 -0.00002 1.72118 A25 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A26 1.64388 0.00001 0.00000 0.00004 0.00004 1.64393 A27 1.71386 0.00000 0.00000 0.00000 0.00000 1.71387 A28 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A29 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A30 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 A31 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A32 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A33 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A34 1.68125 -0.00001 0.00000 -0.00008 -0.00008 1.68117 A35 1.87458 0.00000 0.00000 -0.00001 -0.00001 1.87457 A36 1.57929 0.00000 0.00000 0.00003 0.00003 1.57932 A37 1.88508 0.00000 0.00000 -0.00002 -0.00002 1.88507 A38 2.08966 0.00000 0.00000 0.00004 0.00004 2.08969 A39 2.20951 0.00000 0.00000 0.00001 0.00001 2.20951 A40 1.87458 0.00000 0.00000 -0.00001 -0.00001 1.87457 A41 1.68129 0.00000 0.00000 -0.00012 -0.00012 1.68117 A42 1.57931 0.00000 0.00000 0.00001 0.00001 1.57932 A43 1.88505 0.00000 0.00000 0.00001 0.00001 1.88507 A44 2.20950 0.00000 0.00000 0.00001 0.00001 2.20951 A45 2.08966 0.00000 0.00000 0.00003 0.00003 2.08969 A46 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A47 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A48 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A49 1.92327 0.00001 0.00000 0.00001 0.00001 1.92328 D1 0.60961 0.00000 0.00000 0.00003 0.00003 0.60964 D2 -2.95715 0.00000 0.00000 0.00003 0.00003 -2.95712 D3 -1.17726 0.00000 0.00000 0.00003 0.00003 -1.17723 D4 -2.78130 0.00000 0.00000 0.00008 0.00008 -2.78123 D5 -0.06487 0.00000 0.00000 0.00007 0.00007 -0.06480 D6 1.71502 0.00000 0.00000 0.00008 0.00008 1.71510 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.89411 0.00000 0.00000 0.00000 0.00000 2.89411 D9 -2.89398 0.00000 0.00000 -0.00012 -0.00012 -2.89411 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 -0.57342 0.00000 0.00000 0.00009 0.00009 -0.57334 D12 1.49474 0.00000 0.00000 0.00006 0.00006 1.49480 D13 -2.77859 0.00000 0.00000 0.00004 0.00004 -2.77855 D14 2.97658 0.00000 0.00000 0.00008 0.00008 2.97665 D15 -1.23845 0.00000 0.00000 0.00005 0.00005 -1.23840 D16 0.77141 0.00000 0.00000 0.00003 0.00003 0.77144 D17 1.16929 0.00000 0.00000 0.00010 0.00010 1.16939 D18 -3.04574 0.00000 0.00000 0.00007 0.00007 -3.04567 D19 -1.03588 0.00000 0.00000 0.00006 0.00006 -1.03583 D20 1.00942 0.00000 0.00000 0.00012 0.00012 1.00954 D21 2.94924 0.00000 0.00000 0.00009 0.00009 2.94933 D22 -1.23966 0.00000 0.00000 0.00011 0.00011 -1.23955 D23 -1.09896 0.00000 0.00000 0.00013 0.00013 -1.09883 D24 0.84087 0.00000 0.00000 0.00009 0.00009 0.84096 D25 2.93515 0.00000 0.00000 0.00011 0.00011 2.93526 D26 3.12467 0.00000 0.00000 0.00015 0.00015 3.12483 D27 -1.21869 0.00000 0.00000 0.00012 0.00012 -1.21857 D28 0.87560 0.00000 0.00000 0.00014 0.00014 0.87574 D29 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D30 2.04210 0.00000 0.00000 -0.00012 -0.00012 2.04198 D31 -2.20260 0.00000 0.00000 -0.00015 -0.00015 -2.20275 D32 -2.04189 0.00000 0.00000 -0.00009 -0.00009 -2.04198 D33 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D34 2.03857 0.00000 0.00000 -0.00010 -0.00010 2.03846 D35 2.20283 0.00000 0.00000 -0.00009 -0.00009 2.20275 D36 -2.03839 0.00000 0.00000 -0.00007 -0.00007 -2.03846 D37 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D38 0.57324 0.00000 0.00000 0.00010 0.00010 0.57334 D39 -2.97673 0.00000 0.00000 0.00008 0.00008 -2.97665 D40 -1.16946 0.00000 0.00000 0.00007 0.00007 -1.16939 D41 -1.49489 0.00000 0.00000 0.00010 0.00010 -1.49480 D42 1.23832 0.00000 0.00000 0.00008 0.00008 1.23840 D43 3.04560 0.00000 0.00000 0.00007 0.00007 3.04567 D44 2.77843 0.00000 0.00000 0.00012 0.00012 2.77855 D45 -0.77154 0.00000 0.00000 0.00010 0.00010 -0.77144 D46 1.03574 0.00000 0.00000 0.00009 0.00009 1.03583 D47 -0.60965 0.00000 0.00000 0.00001 0.00001 -0.60964 D48 2.78129 0.00000 0.00000 -0.00006 -0.00006 2.78123 D49 2.95709 0.00000 0.00000 0.00003 0.00003 2.95712 D50 0.06484 0.00000 0.00000 -0.00004 -0.00004 0.06480 D51 1.17722 0.00000 0.00000 0.00001 0.00001 1.17723 D52 -1.71503 0.00000 0.00000 -0.00007 -0.00007 -1.71510 D53 -0.84115 0.00000 0.00000 0.00019 0.00019 -0.84096 D54 1.09869 0.00000 0.00000 0.00014 0.00014 1.09883 D55 -2.93542 0.00000 0.00000 0.00016 0.00016 -2.93526 D56 -2.94954 0.00000 0.00000 0.00020 0.00020 -2.94933 D57 -1.00969 0.00000 0.00000 0.00015 0.00015 -1.00954 D58 1.23938 0.00000 0.00000 0.00017 0.00017 1.23955 D59 1.21837 0.00000 0.00000 0.00019 0.00019 1.21857 D60 -3.12497 0.00000 0.00000 0.00014 0.00014 -3.12483 D61 -0.87590 0.00000 0.00000 0.00016 0.00016 -0.87574 D62 -1.26098 0.00000 0.00000 0.00013 0.00013 -1.26085 D63 3.09115 0.00000 0.00000 0.00017 0.00017 3.09132 D64 0.38306 0.00000 0.00000 0.00012 0.00012 0.38318 D65 1.86050 0.00000 0.00000 0.00006 0.00006 1.86056 D66 -0.07056 0.00000 0.00000 0.00011 0.00011 -0.07046 D67 -2.77865 0.00000 0.00000 0.00005 0.00005 -2.77860 D68 0.11732 0.00000 0.00000 -0.00004 -0.00004 0.11728 D69 -3.04219 0.00000 0.00000 -0.00010 -0.00010 -3.04229 D70 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D71 -1.79594 0.00000 0.00000 -0.00002 -0.00002 -1.79597 D72 1.81733 0.00000 0.00000 -0.00014 -0.00014 1.81718 D73 1.79623 -0.00001 0.00000 -0.00026 -0.00026 1.79596 D74 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D75 -2.66979 0.00000 0.00000 -0.00025 -0.00025 -2.67004 D76 -1.81699 0.00000 0.00000 -0.00019 -0.00019 -1.81718 D77 2.67009 0.00000 0.00000 -0.00006 -0.00006 2.67004 D78 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D79 1.26077 0.00000 0.00000 0.00008 0.00008 1.26085 D80 -1.86071 0.00000 0.00000 0.00015 0.00015 -1.86056 D81 -3.09135 0.00000 0.00000 0.00003 0.00003 -3.09132 D82 0.07035 0.00000 0.00000 0.00010 0.00010 0.07046 D83 -0.38331 0.00000 0.00000 0.00013 0.00013 -0.38318 D84 2.77839 0.00000 0.00000 0.00020 0.00020 2.77860 D85 -0.11724 0.00000 0.00000 -0.00004 -0.00004 -0.11728 D86 3.04226 0.00000 0.00000 0.00003 0.00003 3.04229 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-6.207825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5188 -DE/DX = 0.0 ! ! R5 R(2,8) 1.074 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2607 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5588 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0848 -DE/DX = 0.0 ! ! R9 R(3,14) 1.079 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5188 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0848 -DE/DX = 0.0 ! ! R12 R(4,13) 1.079 -DE/DX = 0.0 ! ! R13 R(5,6) 1.37 -DE/DX = 0.0 ! ! R14 R(5,11) 1.074 -DE/DX = 0.0 ! ! R15 R(5,16) 2.2606 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0732 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4814 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1912 -DE/DX = 0.0 ! ! R19 R(15,23) 1.3955 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3731 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4815 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0633 -DE/DX = 0.0 ! ! R24 R(18,22) 1.1912 -DE/DX = 0.0 ! ! R25 R(18,23) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.99 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0827 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3766 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6025 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0582 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.1889 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9841 -DE/DX = 0.0 ! ! A8 A(3,2,17) 98.617 -DE/DX = 0.0 ! ! A9 A(8,2,17) 98.1978 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.588 -DE/DX = 0.0 ! ! A11 A(2,3,9) 105.9869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.4069 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.5229 -DE/DX = 0.0 ! ! A14 A(4,3,14) 111.6703 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.2563 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.5887 -DE/DX = 0.0 ! ! A17 A(3,4,10) 108.5228 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.67 -DE/DX = 0.0 ! ! A19 A(5,4,10) 105.9839 -DE/DX = 0.0 ! ! A20 A(5,4,13) 111.4081 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.2575 -DE/DX = 0.0 ! ! A22 A(4,5,6) 119.6033 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9824 -DE/DX = 0.0 ! ! A24 A(4,5,16) 98.6177 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.0596 -DE/DX = 0.0 ! ! A26 A(6,5,16) 94.1876 -DE/DX = 0.0 ! ! A27 A(11,5,16) 98.1972 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.9909 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.3763 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.0818 -DE/DX = 0.0 ! ! A31 A(16,15,21) 131.1024 -DE/DX = 0.0 ! ! A32 A(16,15,23) 106.669 -DE/DX = 0.0 ! ! A33 A(21,15,23) 122.2188 -DE/DX = 0.0 ! ! A34 A(5,16,15) 96.3286 -DE/DX = 0.0 ! ! A35 A(5,16,17) 107.4055 -DE/DX = 0.0 ! ! A36 A(5,16,19) 90.4869 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.0072 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.7285 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.5953 -DE/DX = 0.0 ! ! A40 A(2,17,16) 107.4054 -DE/DX = 0.0 ! ! A41 A(2,17,18) 96.3309 -DE/DX = 0.0 ! ! A42 A(2,17,20) 90.4876 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.0056 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.5953 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.7288 -DE/DX = 0.0 ! ! A46 A(17,18,22) 131.1024 -DE/DX = 0.0 ! ! A47 A(17,18,23) 106.6691 -DE/DX = 0.0 ! ! A48 A(22,18,23) 122.2187 -DE/DX = 0.0 ! ! A49 A(15,23,18) 110.1952 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.9279 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.4322 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -67.4521 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.3568 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.7169 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 98.2632 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0044 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.8203 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.8131 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0027 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.8546 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 85.6421 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -159.2015 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 170.5452 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -70.9581 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 44.1984 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 66.9951 -DE/DX = 0.0 ! ! D18 D(17,2,3,9) -174.5082 -DE/DX = 0.0 ! ! D19 D(17,2,3,14) -59.3518 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 57.8353 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 168.9792 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -71.0274 -DE/DX = 0.0 ! ! D23 D(3,2,17,16) -62.9656 -DE/DX = 0.0 ! ! D24 D(3,2,17,18) 48.1783 -DE/DX = 0.0 ! ! D25 D(3,2,17,20) 168.1717 -DE/DX = 0.0 ! ! D26 D(8,2,17,16) 179.0306 -DE/DX = 0.0 ! ! D27 D(8,2,17,18) -69.8255 -DE/DX = 0.0 ! ! D28 D(8,2,17,20) 50.1679 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0078 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 117.0036 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -126.1995 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -116.9915 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0044 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 116.8012 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 126.213 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -116.7912 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0057 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 32.844 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -170.5542 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -67.0049 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -85.6511 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 70.9508 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 174.5001 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 159.1921 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -44.206 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 59.3433 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -34.9303 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 159.3561 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 169.4288 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 3.7152 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 67.4499 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -98.2637 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) -48.1943 -DE/DX = 0.0 ! ! D54 D(4,5,16,17) 62.9504 -DE/DX = 0.0 ! ! D55 D(4,5,16,19) -168.1871 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -168.9959 -DE/DX = 0.0 ! ! D57 D(6,5,16,17) -57.8512 -DE/DX = 0.0 ! ! D58 D(6,5,16,19) 71.0113 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) 69.8077 -DE/DX = 0.0 ! ! D60 D(11,5,16,17) -179.0476 -DE/DX = 0.0 ! ! D61 D(11,5,16,19) -50.1851 -DE/DX = 0.0 ! ! D62 D(21,15,16,5) -72.2488 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) 177.1097 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) 21.9478 -DE/DX = 0.0 ! ! D65 D(23,15,16,5) 106.5986 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -4.0429 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) -159.2048 -DE/DX = 0.0 ! ! D68 D(16,15,23,18) 6.7219 -DE/DX = 0.0 ! ! D69 D(21,15,23,18) -174.3047 -DE/DX = 0.0 ! ! D70 D(5,16,17,2) 0.0092 -DE/DX = 0.0 ! ! D71 D(5,16,17,18) -102.8999 -DE/DX = 0.0 ! ! D72 D(5,16,17,20) 104.1251 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 102.9163 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0072 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -152.9678 -DE/DX = 0.0 ! ! D76 D(19,16,17,2) -104.1059 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 152.9851 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.01 -DE/DX = 0.0 ! ! D79 D(2,17,18,22) 72.237 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) -106.6109 -DE/DX = 0.0 ! ! D81 D(16,17,18,22) -177.1211 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) 4.031 -DE/DX = 0.0 ! ! D83 D(20,17,18,22) -21.9618 -DE/DX = 0.0 ! ! D84 D(20,17,18,23) 159.1903 -DE/DX = 0.0 ! ! D85 D(17,18,23,15) -6.7175 -DE/DX = 0.0 ! ! D86 D(22,18,23,15) 174.3086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RHF|3-21G|C10H10O3|KK2311|03-Dec-2 013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |KK_exo_HF||0,1|C,-2.3243729223,-0.6986581731,-0.6147323246|C,-1.38648 42895,-1.36293965,0.130986214|C,-0.9330213019,-0.7801409801,1.45820869 91|C,-0.9330479351,0.7786814149,1.4589019628|C,-1.3867060133,1.3626589 739,0.1322734366|C,-2.3245097496,0.698929024,-0.6140298518|H,-2.891209 5478,-1.2247716076,-1.3587451984|H,-1.2586008136,-2.422872516,0.014262 4429|H,-1.6492406873,-1.1250924032,2.196277732|H,-1.6492264955,1.12295 2408,2.197336046|H,-1.2589949886,2.4227253921,0.0165744206|H,-2.891487 5558,1.2256746973,-1.3574900241|H,0.0241260624,1.176984783,1.757799987 1|H,0.0241303656,-1.178679722,1.7568454275|C,1.4180477278,1.1449928857 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:36:14 2013.