Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023519/Gau-30031.inp" -scrdir="/home/scan-user-1/run/10023519/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30032. 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: ES64L-G09RevD.01 24-Apr-2013 30-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3142058.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity pop=fu ll gfprint integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40397 -0.00057 0.32808 C 0.62255 0.70022 -0.95536 C 0.62254 -0.69904 -0.95651 H 3.44947 -0.00061 -0.00461 H 2.23783 -0.00124 1.41329 H 0.29537 1.41541 -1.68564 H 0.29472 -1.41333 -1.68733 O 1.74883 -1.16437 -0.24451 O 1.74941 1.16418 -0.2431 C -2.08049 0.7723 -0.57379 C -2.08137 -0.77028 -0.57481 C -0.9915 -1.35693 0.29032 C -0.60075 -0.70515 1.4521 C -0.59995 0.70285 1.45299 C -0.98972 1.3565 0.29186 H -2.01757 1.15867 -1.60785 H -3.05526 -1.1356 -0.18358 H -0.83748 -2.43027 0.18736 H -0.13916 -1.25126 2.26949 H -0.13782 1.24744 2.27108 H -0.83501 2.42995 0.19067 H -2.01875 -1.15536 -1.60939 H -3.05384 1.13825 -0.18187 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.453 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.143 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5426 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(10,23) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5101 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1113 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.1057 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3882 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.408 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.086 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3883 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.086 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.3556 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.0659 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.0657 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 108.7103 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.7167 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4994 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 131.7452 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2152 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8754 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 111.573 calculate D2E/DX2 analytically ! ! A11 A(6,2,15) 87.8543 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 101.9135 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 131.7695 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2249 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8492 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 111.5828 calculate D2E/DX2 analytically ! ! A17 A(7,3,12) 87.8114 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9056 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1282 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1278 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 112.8086 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 110.4174 calculate D2E/DX2 analytically ! ! A23 A(11,10,23) 109.2108 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 111.0888 calculate D2E/DX2 analytically ! ! A25 A(15,10,23) 107.644 calculate D2E/DX2 analytically ! ! A26 A(16,10,23) 105.3431 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 112.8106 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 109.2078 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 110.4175 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 107.6432 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 111.0926 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 105.3405 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 95.2207 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 97.5145 calculate D2E/DX2 analytically ! ! A35 A(3,12,18) 98.1067 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 120.0124 calculate D2E/DX2 analytically ! ! A37 A(11,12,18) 115.5131 calculate D2E/DX2 analytically ! ! A38 A(13,12,18) 120.13 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 118.0466 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 120.8911 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 120.1416 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 118.0428 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 120.1446 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 120.8906 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 95.2443 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 97.5534 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 98.1049 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0054 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 115.505 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 120.1199 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) -124.6183 calculate D2E/DX2 analytically ! ! D2 D(5,1,8,3) 108.2614 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7175 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) 124.6374 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,2) -108.2381 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7364 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) -0.0602 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 146.43 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,12) -103.5818 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,7) -146.4583 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.032 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 110.0202 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,7) 103.5363 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -109.9735 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0147 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5425 calculate D2E/DX2 analytically ! ! D17 D(6,2,9,1) -159.1819 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.3954 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) -64.0047 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) 57.2438 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 179.2623 calculate D2E/DX2 analytically ! ! D22 D(6,2,15,10) 69.4671 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,14) -169.2844 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,21) -47.2658 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -178.932 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -57.6835 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.3351 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.4915 calculate D2E/DX2 analytically ! ! D29 D(7,3,8,1) 159.2086 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.4169 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 63.9763 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -57.2671 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -179.287 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,11) -69.4976 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,13) 169.2589 calculate D2E/DX2 analytically ! ! D36 D(7,3,12,18) 47.2391 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 178.9009 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 57.6574 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.3624 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0146 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 119.6654 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,22) -124.9548 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,12) 124.9775 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,17) -115.3718 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,22) 0.008 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) -119.6379 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0129 calculate D2E/DX2 analytically ! ! D48 D(23,10,11,22) 115.3927 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,2) 68.1352 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) -33.7198 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) 169.7104 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,2) -56.4612 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) -158.3163 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) 45.114 calculate D2E/DX2 analytically ! ! D55 D(23,10,15,2) -171.3117 calculate D2E/DX2 analytically ! ! D56 D(23,10,15,14) 86.8333 calculate D2E/DX2 analytically ! ! D57 D(23,10,15,21) -69.7365 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,3) -68.1054 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 33.6911 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) -169.6723 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,3) 171.3446 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) -86.8589 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 69.7777 calculate D2E/DX2 analytically ! ! D64 D(22,11,12,3) 56.4957 calculate D2E/DX2 analytically ! ! D65 D(22,11,12,13) 158.2922 calculate D2E/DX2 analytically ! ! D66 D(22,11,12,18) -45.0712 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,14) 65.0897 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,19) -103.9441 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -35.4076 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 155.5586 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,14) 169.0363 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,19) 0.0025 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0128 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) -169.1239 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 169.1062 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -0.0048 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,2) -65.1126 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,10) 35.4346 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,21) -169.0786 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,2) 103.9135 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) -155.5393 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) -0.0525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403968 -0.000565 0.328080 2 6 0 0.622545 0.700221 -0.955358 3 6 0 0.622539 -0.699039 -0.956514 4 1 0 3.449469 -0.000614 -0.004605 5 1 0 2.237826 -0.001242 1.413294 6 1 0 0.295365 1.415414 -1.685640 7 1 0 0.294723 -1.413331 -1.687325 8 8 0 1.748826 -1.164370 -0.244507 9 8 0 1.749407 1.164183 -0.243103 10 6 0 -2.080492 0.772297 -0.573790 11 6 0 -2.081372 -0.770281 -0.574814 12 6 0 -0.991500 -1.356926 0.290321 13 6 0 -0.600752 -0.705146 1.452100 14 6 0 -0.599945 0.702847 1.452993 15 6 0 -0.989718 1.356498 0.291855 16 1 0 -2.017574 1.158668 -1.607845 17 1 0 -3.055260 -1.135596 -0.183583 18 1 0 -0.837479 -2.430268 0.187358 19 1 0 -0.139160 -1.251263 2.269494 20 1 0 -0.137816 1.247440 2.271083 21 1 0 -0.835011 2.429950 0.190669 22 1 0 -2.018748 -1.155359 -1.609389 23 1 0 -3.053845 1.138254 -0.181867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304730 0.000000 3 C 2.304677 1.399260 0.000000 4 H 1.097156 3.063756 3.063570 0.000000 5 H 1.097858 2.951558 2.951620 1.865078 0.000000 6 H 3.241338 1.073247 2.260438 3.844397 3.922176 7 H 3.241401 2.260607 1.073201 3.844443 3.922178 8 O 1.453103 2.291401 1.411386 2.074625 2.083337 9 O 1.453044 1.411519 2.291371 2.074571 2.083367 10 C 4.639080 2.730787 3.101239 5.612649 4.816091 11 C 4.639607 3.101348 2.731649 5.613174 4.816582 12 C 3.656548 2.896327 2.143020 4.652824 3.677974 13 C 3.284539 3.044235 2.701462 4.361496 2.924810 14 C 3.283856 2.700860 3.043924 4.360872 2.924083 15 C 3.655138 2.141409 2.895346 4.651454 3.676700 16 H 4.964037 2.757923 3.293251 5.814024 5.346130 17 H 5.599399 4.182357 3.783412 6.605431 5.643894 18 H 4.053423 3.638328 2.537174 4.931328 4.106165 19 H 3.435234 3.845537 3.360396 4.428759 2.818811 20 H 3.434158 3.359690 3.845036 4.427754 2.817567 21 H 4.051823 2.535707 3.637451 4.929761 4.104611 22 H 4.964650 3.293533 2.758781 5.814651 5.346683 23 H 5.598632 3.782328 4.182287 6.604660 5.643117 6 7 8 9 10 6 H 0.000000 7 H 2.828746 0.000000 8 O 3.293129 2.063521 0.000000 9 O 2.063557 3.293245 2.328553 0.000000 10 C 2.700834 3.414466 4.303810 3.864072 0.000000 11 C 3.414685 2.701300 3.864560 4.304306 1.542579 12 C 3.639548 2.359796 2.798661 3.762061 2.542869 13 C 3.891685 3.340567 2.934259 3.448384 2.911477 14 C 3.340711 3.891046 3.447424 2.934114 2.510915 15 C 2.359109 3.638529 3.760596 2.797494 1.510106 16 H 2.328445 3.459511 4.630439 4.006582 1.105672 17 H 4.471075 3.682494 4.804558 5.327040 2.177726 18 H 4.425012 2.414638 2.911697 4.449422 3.518643 19 H 4.789892 3.983834 3.145194 3.964115 3.993473 20 H 3.983907 4.789132 3.962883 3.144785 3.477507 21 H 2.414036 4.424248 4.448003 2.910248 2.209849 22 H 3.459741 2.329114 4.007193 4.630983 2.189095 23 H 3.681760 4.471006 5.326504 4.803712 1.111280 11 12 13 14 15 11 C 0.000000 12 C 1.510110 0.000000 13 C 2.510948 1.388248 0.000000 14 C 2.911483 2.397454 1.407994 0.000000 15 C 2.542836 2.713425 2.397465 1.388317 0.000000 16 H 2.189079 3.314223 3.852850 3.403847 2.168982 17 H 1.111294 2.129009 2.980831 3.476611 3.271550 18 H 2.209917 1.089214 2.152129 3.387427 3.791265 19 H 3.477588 2.157493 1.086022 2.167382 3.381556 20 H 3.993462 3.381555 2.167403 1.086009 2.157539 21 H 3.518644 3.791418 3.387464 2.152116 1.089253 22 H 1.105691 2.169047 3.403839 3.852806 3.314070 23 H 2.177755 3.271414 3.476440 2.980599 2.129005 16 17 18 19 20 16 H 0.000000 17 H 2.892916 0.000000 18 H 4.182803 2.594672 0.000000 19 H 4.936594 3.812428 2.492588 0.000000 20 H 4.311317 4.496190 4.284504 2.498704 0.000000 21 H 2.499853 4.216953 4.860220 4.284513 2.492495 22 H 2.314028 1.762859 2.499818 4.311355 4.936538 23 H 1.762863 2.273851 4.216984 4.496037 3.812101 21 22 23 21 H 0.000000 22 H 4.182808 0.000000 23 H 2.594318 2.893079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403968 -0.000565 0.328080 2 6 0 0.622545 0.700221 -0.955358 3 6 0 0.622539 -0.699039 -0.956514 4 1 0 3.449469 -0.000614 -0.004605 5 1 0 2.237826 -0.001242 1.413294 6 1 0 0.295365 1.415414 -1.685640 7 1 0 0.294723 -1.413331 -1.687325 8 8 0 1.748826 -1.164370 -0.244507 9 8 0 1.749407 1.164183 -0.243103 10 6 0 -2.080492 0.772297 -0.573790 11 6 0 -2.081372 -0.770281 -0.574814 12 6 0 -0.991500 -1.356926 0.290321 13 6 0 -0.600752 -0.705146 1.452100 14 6 0 -0.599945 0.702847 1.452993 15 6 0 -0.989718 1.356498 0.291855 16 1 0 -2.017574 1.158668 -1.607845 17 1 0 -3.055260 -1.135596 -0.183583 18 1 0 -0.837479 -2.430268 0.187358 19 1 0 -0.139160 -1.251263 2.269494 20 1 0 -0.137816 1.247440 2.271083 21 1 0 -0.835011 2.429950 0.190669 22 1 0 -2.018748 -1.155359 -1.609389 23 1 0 -3.053845 1.138254 -0.181867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532671 1.0814676 0.9943271 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542841336638 -0.001067303564 0.619981303586 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.542841336638 -0.001067303564 0.619981303586 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.542841336638 -0.001067303564 0.619981303586 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542841336638 -0.001067303564 0.619981303586 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176439672655 1.323226143475 -1.805365024952 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.176439672655 1.323226143475 -1.805365024952 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.176439672655 1.323226143475 -1.805365024952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176439672655 1.323226143475 -1.805365024952 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176428468396 -1.320992045227 -1.807549548362 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.176428468396 -1.320992045227 -1.807549548362 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.176428468396 -1.320992045227 -1.807549548362 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176428468396 -1.320992045227 -1.807549548362 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.518551898301 -0.001159799949 -0.008702234933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.518551898301 -0.001159799949 -0.008702234933 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.228878457533 -0.002346664078 2.670738559160 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.228878457533 -0.002346664078 2.670738559160 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.558159007958 2.674745014276 -3.185398004728 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.558159007958 2.674745014276 -3.185398004728 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.556946074872 -2.670808335555 -3.188582193262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.556946074872 -2.670808335555 -3.188582193262 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.304802490020 -2.200340088432 -0.462051313664 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.304802490020 -2.200340088432 -0.462051313664 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.304802490020 -2.200340088432 -0.462051313664 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.304802490020 -2.200340088432 -0.462051313664 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305900197748 2.199987367533 -0.459398138174 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.305900197748 2.199987367533 -0.459398138174 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.305900197748 2.199987367533 -0.459398138174 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305900197748 2.199987367533 -0.459398138174 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.931559991309 1.459429785184 -1.084306003879 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.931559991309 1.459429785184 -1.084306003879 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.931559991309 1.459429785184 -1.084306003879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.931559991309 1.459429785184 -1.084306003879 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.933222802473 -1.455620173515 -1.086241083439 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.933222802473 -1.455620173515 -1.086241083439 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.933222802473 -1.455620173515 -1.086241083439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.933222802473 -1.455620173515 -1.086241083439 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.873663146352 -2.564218456294 0.548627134535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.873663146352 -2.564218456294 0.548627134535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.873663146352 -2.564218456294 0.548627134535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.873663146352 -2.564218456294 0.548627134535 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.135256501842 -1.332532719955 2.744071271472 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.135256501842 -1.332532719955 2.744071271472 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.135256501842 -1.332532719955 2.744071271472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.135256501842 -1.332532719955 2.744071271472 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.133731627788 1.328188447143 2.745758796909 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.133731627788 1.328188447143 2.745758796909 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.133731627788 1.328188447143 2.745758796909 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.133731627788 1.328188447143 2.745758796909 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.870295914423 2.563409786276 0.551525974422 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.870295914423 2.563409786276 0.551525974422 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.870295914423 2.563409786276 0.551525974422 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.870295914423 2.563409786276 0.551525974422 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -3.812662239508 2.189565166903 -3.038386760220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -3.812662239508 2.189565166903 -3.038386760220 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.773604371567 -2.145965569082 -0.346921638744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.773604371567 -2.145965569082 -0.346921638744 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.582605534776 -4.592540868457 0.354055262714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.582605534776 -4.592540868457 0.354055262714 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.262973984375 -2.364544242231 4.288722074136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.262973984375 -2.364544242231 4.288722074136 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.260434431914 2.357320115317 4.291724848961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.260434431914 2.357320115317 4.291724848961 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.577942156457 4.591940097901 0.360312145940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.577942156457 4.591940097901 0.360312145940 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.814880556224 -2.183312127312 -3.041304497370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.814880556224 -2.183312127312 -3.041304497370 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.770930627003 2.150988198316 -0.343678868700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.770930627003 2.150988198316 -0.343678868700 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6058548950 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485095502 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.51D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.49D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.37D-15 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24267 -10.24213 Alpha occ. eigenvalues -- -10.18713 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49188 -0.47366 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00589 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18603 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24356 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31331 0.32778 0.36086 0.43475 Alpha virt. eigenvalues -- 0.46751 0.47751 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53580 0.53750 0.56731 0.56854 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60444 0.64149 0.65225 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70219 0.72659 0.74492 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80108 0.81628 0.83722 0.83792 Alpha virt. eigenvalues -- 0.84859 0.84878 0.86326 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88424 0.89239 0.89326 0.90782 0.93821 Alpha virt. eigenvalues -- 0.94482 0.95441 0.96258 0.98249 1.02987 Alpha virt. eigenvalues -- 1.06451 1.08624 1.12204 1.14494 1.14720 Alpha virt. eigenvalues -- 1.19666 1.22464 1.23175 1.24551 1.29748 Alpha virt. eigenvalues -- 1.34492 1.37461 1.43125 1.44012 1.46358 Alpha virt. eigenvalues -- 1.47629 1.48039 1.54388 1.58078 1.63307 Alpha virt. eigenvalues -- 1.65277 1.65738 1.71054 1.72668 1.75636 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85417 1.86723 1.89053 Alpha virt. eigenvalues -- 1.90421 1.93702 1.97107 1.98521 1.99428 Alpha virt. eigenvalues -- 2.01697 2.02789 2.02904 2.07056 2.09488 Alpha virt. eigenvalues -- 2.12023 2.15218 2.17238 2.19881 2.24157 Alpha virt. eigenvalues -- 2.24882 2.28816 2.29743 2.31932 2.32807 Alpha virt. eigenvalues -- 2.36714 2.40701 2.41058 2.44794 2.45855 Alpha virt. eigenvalues -- 2.46223 2.51504 2.54841 2.59474 2.63296 Alpha virt. eigenvalues -- 2.65855 2.68552 2.69549 2.70089 2.73516 Alpha virt. eigenvalues -- 2.75555 2.83981 2.85345 2.86957 2.93935 Alpha virt. eigenvalues -- 3.12539 3.13307 4.01604 4.11849 4.15139 Alpha virt. eigenvalues -- 4.24719 4.28718 4.38996 4.42132 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64566 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24267 -10.24213 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 3 2PX -0.00012 -0.00013 -0.00075 -0.00005 0.00000 4 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 5 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 6 3S -0.00185 -0.00201 -0.01419 0.00283 0.00002 7 3PX 0.00039 0.00042 0.00099 -0.00136 -0.00001 8 3PY 0.00080 -0.00073 0.00000 0.00000 0.00018 9 3PZ 0.00040 0.00043 0.00022 -0.00067 -0.00001 10 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 11 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 13 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00015 0.70735 -0.69714 17 2S 0.00006 0.00025 -0.00042 0.03497 -0.03556 18 2PX -0.00006 0.00027 0.00001 0.00032 -0.00027 19 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 20 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00062 21 3S 0.00023 -0.00208 0.00097 -0.00823 0.02096 22 3PX 0.00050 -0.00110 0.00072 0.00014 0.00040 23 3PY 0.00000 -0.00074 -0.00052 -0.00074 -0.00508 24 3PZ 0.00041 -0.00071 0.00075 -0.00107 0.00365 25 4XX -0.00004 0.00014 0.00007 -0.00638 0.00601 26 4YY -0.00011 0.00009 -0.00004 -0.00641 0.00567 27 4ZZ -0.00004 0.00005 -0.00006 -0.00637 0.00596 28 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 29 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 30 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 31 3 C 1S 0.00000 -0.00001 -0.00015 0.69678 0.70770 32 2S 0.00024 0.00008 -0.00042 0.03443 0.03608 33 2PX 0.00028 -0.00003 0.00001 0.00032 0.00028 34 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 35 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 36 3S -0.00210 0.00006 0.00097 -0.00789 -0.02107 37 3PX -0.00114 0.00041 0.00072 0.00015 -0.00040 38 3PY 0.00074 0.00006 0.00052 0.00082 -0.00506 39 3PZ -0.00075 0.00035 0.00075 -0.00100 -0.00368 40 4XX 0.00014 -0.00003 0.00007 -0.00629 -0.00610 41 4YY 0.00010 -0.00010 -0.00004 -0.00633 -0.00577 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00628 -0.00605 43 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 44 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 45 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 46 4 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 47 2S 0.00006 0.00006 0.00242 0.00011 0.00000 48 5 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 49 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 50 6 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 51 2S 0.00012 0.00009 0.00034 0.00161 -0.00051 52 7 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 53 2S 0.00008 0.00012 0.00034 0.00161 0.00053 54 8 O 1S 0.99184 0.04169 -0.00008 -0.00004 -0.00015 55 2S 0.02570 0.00114 -0.00008 0.00002 -0.00046 56 2PX -0.00024 -0.00001 -0.00008 0.00008 0.00005 57 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 58 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 59 3S 0.01301 0.00040 0.00171 0.00043 0.00429 60 3PX -0.00038 0.00009 0.00059 -0.00045 -0.00080 61 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 62 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00002 63 4XX -0.00818 -0.00032 -0.00019 -0.00019 -0.00042 64 4YY -0.00826 -0.00038 -0.00051 -0.00004 -0.00042 65 4ZZ -0.00818 -0.00032 -0.00007 -0.00008 -0.00036 66 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 67 4XZ -0.00003 -0.00002 -0.00017 -0.00028 -0.00034 68 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 69 9 O 1S -0.04168 0.99184 -0.00008 -0.00004 0.00015 70 2S -0.00102 0.02571 -0.00008 0.00002 0.00046 71 2PX 0.00001 -0.00024 -0.00008 0.00008 -0.00005 72 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 73 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 74 3S -0.00070 0.01300 0.00171 0.00050 -0.00428 75 3PX 0.00012 -0.00037 0.00059 -0.00046 0.00080 76 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 77 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 78 4XX 0.00036 -0.00818 -0.00019 -0.00020 0.00042 79 4YY 0.00031 -0.00826 -0.00051 -0.00005 0.00042 80 4ZZ 0.00037 -0.00818 -0.00007 -0.00009 0.00036 81 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 82 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 83 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 84 10 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 85 2S -0.00003 0.00014 -0.00006 -0.00012 0.00011 86 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 87 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 88 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 89 3S 0.00032 -0.00095 0.00014 0.00027 0.00032 90 3PX 0.00019 -0.00048 0.00023 0.00037 -0.00039 91 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 92 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 93 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 94 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 95 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 96 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 97 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 98 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 99 11 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 100 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 101 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 102 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 103 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 104 3S -0.00098 0.00024 0.00014 0.00028 -0.00031 105 3PX -0.00049 0.00015 0.00022 0.00036 0.00040 106 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 107 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 108 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 109 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 110 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 111 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 112 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 113 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 114 12 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 115 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 116 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 117 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 118 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 119 3S 0.00091 -0.00027 -0.00122 0.00197 0.00439 120 3PX -0.00025 -0.00009 -0.00029 0.00109 0.00155 121 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00117 122 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 123 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 124 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 125 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 126 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 127 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 128 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 129 13 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 130 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 131 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 132 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 133 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 134 3S -0.00065 0.00065 0.00131 -0.00005 0.00142 135 3PX -0.00005 0.00004 0.00006 0.00006 0.00033 136 3PY -0.00022 0.00018 -0.00025 0.00029 0.00161 137 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 138 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 139 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 140 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 141 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 142 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 143 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 144 14 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 145 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 146 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 147 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 148 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 149 3S 0.00071 -0.00059 0.00132 -0.00003 -0.00142 150 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 151 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 152 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 153 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 154 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 155 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 156 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 157 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 158 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 159 15 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 160 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 161 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 162 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 163 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 164 3S -0.00034 0.00088 -0.00123 0.00204 -0.00437 165 3PX -0.00007 -0.00025 -0.00029 0.00112 -0.00154 166 3PY 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1.99221 85 2S 0.68115 86 2PX 0.70430 87 2PY 0.68832 88 2PZ 0.70885 89 3S 0.58525 90 3PX 0.30522 91 3PY 0.26739 92 3PZ 0.31047 93 4XX 0.00285 94 4YY -0.00230 95 4ZZ 0.00532 96 4XY 0.00729 97 4XZ 0.00599 98 4YZ 0.00734 99 11 C 1S 1.99221 100 2S 0.68115 101 2PX 0.70430 102 2PY 0.68830 103 2PZ 0.70885 104 3S 0.58528 105 3PX 0.30534 106 3PY 0.26728 107 3PZ 0.31052 108 4XX 0.00286 109 4YY -0.00231 110 4ZZ 0.00534 111 4XY 0.00729 112 4XZ 0.00597 113 4YZ 0.00732 114 12 C 1S 1.99276 115 2S 0.70022 116 2PX 0.62539 117 2PY 0.72143 118 2PZ 0.68660 119 3S 0.59454 120 3PX 0.30079 121 3PY 0.25800 122 3PZ 0.26729 123 4XX -0.01313 124 4YY 0.01112 125 4ZZ -0.00681 126 4XY 0.00435 127 4XZ 0.00834 128 4YZ 0.00663 129 13 C 1S 1.99202 130 2S 0.70499 131 2PX 0.62051 132 2PY 0.74794 133 2PZ 0.71277 134 3S 0.50196 135 3PX 0.40150 136 3PY 0.19987 137 3PZ 0.21554 138 4XX -0.01877 139 4YY 0.00146 140 4ZZ 0.00194 141 4XY 0.00682 142 4XZ 0.00540 143 4YZ 0.01181 144 14 C 1S 1.99202 145 2S 0.70497 146 2PX 0.62056 147 2PY 0.74793 148 2PZ 0.71276 149 3S 0.50201 150 3PX 0.40157 151 3PY 0.19982 152 3PZ 0.21556 153 4XX -0.01877 154 4YY 0.00144 155 4ZZ 0.00195 156 4XY 0.00681 157 4XZ 0.00540 158 4YZ 0.01181 159 15 C 1S 1.99276 160 2S 0.70020 161 2PX 0.62546 162 2PY 0.72150 163 2PZ 0.68649 164 3S 0.59460 165 3PX 0.30053 166 3PY 0.25814 167 3PZ 0.26728 168 4XX -0.01311 169 4YY 0.01113 170 4ZZ -0.00682 171 4XY 0.00435 172 4XZ 0.00835 173 4YZ 0.00663 174 16 H 1S 0.53125 175 2S 0.34273 176 17 H 1S 0.52576 177 2S 0.32935 178 18 H 1S 0.53324 179 2S 0.33867 180 19 H 1S 0.53331 181 2S 0.34519 182 20 H 1S 0.53330 183 2S 0.34519 184 21 H 1S 0.53323 185 2S 0.33864 186 22 H 1S 0.53124 187 2S 0.34273 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669255 -0.053343 -0.053333 0.355656 0.361533 0.005551 2 C -0.053343 4.932119 0.471620 0.004163 0.003745 0.367983 3 C -0.053333 0.471620 4.931885 0.004153 0.003759 -0.040672 4 H 0.355656 0.004163 0.004153 0.620124 -0.059683 0.000066 5 H 0.361533 0.003745 0.003759 -0.059683 0.626071 -0.000345 6 H 0.005551 0.367983 -0.040672 0.000066 -0.000345 0.562678 7 H 0.005553 -0.040691 0.368004 0.000066 -0.000344 -0.001617 8 O 0.250602 -0.036300 0.226601 -0.037547 -0.044654 0.002059 9 O 0.250670 0.226544 -0.036303 -0.037560 -0.044652 -0.034803 10 C -0.000034 -0.025210 -0.012997 0.000005 -0.000039 -0.002554 11 C -0.000033 -0.012970 -0.025070 0.000005 -0.000039 0.000139 12 C 0.000367 -0.012611 0.158875 -0.000134 0.001399 0.002267 13 C -0.000109 -0.036024 -0.021633 0.000461 -0.000761 0.001384 14 C -0.000101 -0.021751 -0.036113 0.000462 -0.000766 0.000175 15 C 0.000363 0.159055 -0.012663 -0.000134 0.001405 -0.034869 16 H -0.000011 -0.006432 0.000640 0.000000 -0.000003 0.008643 17 H 0.000001 0.000494 0.002906 0.000000 0.000002 0.000025 18 H -0.000118 0.001633 -0.014457 0.000001 -0.000006 -0.000062 19 H -0.000234 0.000524 0.000658 -0.000005 0.001126 0.000013 20 H -0.000235 0.000655 0.000523 -0.000005 0.001128 -0.000176 21 H -0.000118 -0.014504 0.001642 0.000001 -0.000006 -0.000551 22 H -0.000011 0.000639 -0.006430 0.000000 -0.000003 -0.000586 23 H 0.000001 0.002914 0.000493 0.000000 0.000002 -0.000344 7 8 9 10 11 12 1 C 0.005553 0.250602 0.250670 -0.000034 -0.000033 0.000367 2 C -0.040691 -0.036300 0.226544 -0.025210 -0.012970 -0.012611 3 C 0.368004 0.226601 -0.036303 -0.012997 -0.025070 0.158875 4 H 0.000066 -0.037547 -0.037560 0.000005 0.000005 -0.000134 5 H -0.000344 -0.044654 -0.044652 -0.000039 -0.000039 0.001399 6 H -0.001617 0.002059 -0.034803 -0.002554 0.000139 0.002267 7 H 0.562598 -0.034809 0.002058 0.000144 -0.002553 -0.034784 8 O -0.034809 8.234548 -0.040867 0.000258 0.000862 -0.032939 9 O 0.002058 -0.040867 8.234702 0.000868 0.000256 -0.000162 10 C 0.000144 0.000258 0.000868 5.086205 0.334335 -0.038513 11 C -0.002553 0.000862 0.000256 0.334335 5.085943 0.365978 12 C -0.034784 -0.032939 -0.000162 -0.038513 0.365978 5.034055 13 C 0.000161 0.003091 0.002944 -0.029299 -0.024940 0.528208 14 C 0.001388 0.002969 0.003092 -0.024930 -0.029313 -0.040495 15 C 0.002269 -0.000170 -0.033010 0.365854 -0.038485 -0.023556 16 H -0.000586 -0.000005 0.000187 0.359009 -0.030679 0.002022 17 H -0.000343 -0.000042 -0.000001 -0.035450 0.363301 -0.033046 18 H -0.000540 0.001667 -0.000020 0.005493 -0.051182 0.361985 19 H -0.000176 0.000092 -0.000045 -0.000132 0.005178 -0.050520 20 H 0.000013 -0.000046 0.000097 0.005177 -0.000131 0.005937 21 H -0.000062 -0.000020 0.001671 -0.051170 0.005493 0.000279 22 H 0.008626 0.000187 -0.000005 -0.030669 0.359016 -0.039156 23 H 0.000025 -0.000001 -0.000042 0.363273 -0.035422 0.002069 13 14 15 16 17 18 1 C -0.000109 -0.000101 0.000363 -0.000011 0.000001 -0.000118 2 C -0.036024 -0.021751 0.159055 -0.006432 0.000494 0.001633 3 C -0.021633 -0.036113 -0.012663 0.000640 0.002906 -0.014457 4 H 0.000461 0.000462 -0.000134 0.000000 0.000000 0.000001 5 H -0.000761 -0.000766 0.001405 -0.000003 0.000002 -0.000006 6 H 0.001384 0.000175 -0.034869 0.008643 0.000025 -0.000062 7 H 0.000161 0.001388 0.002269 -0.000586 -0.000343 -0.000540 8 O 0.003091 0.002969 -0.000170 -0.000005 -0.000042 0.001667 9 O 0.002944 0.003092 -0.033010 0.000187 -0.000001 -0.000020 10 C -0.029299 -0.024930 0.365854 0.359009 -0.035450 0.005493 11 C -0.024940 -0.029313 -0.038485 -0.030679 0.363301 -0.051182 12 C 0.528208 -0.040495 -0.023556 0.002022 -0.033046 0.361985 13 C 4.882337 0.551261 -0.040451 0.000771 -0.006291 -0.036896 14 C 0.551261 4.882781 0.528056 0.004051 0.002365 0.006847 15 C -0.040451 0.528056 5.034246 -0.039181 0.002075 0.000277 16 H 0.000771 0.004051 -0.039181 0.627287 0.004905 -0.000179 17 H -0.006291 0.002365 0.002075 0.004905 0.608959 -0.000893 18 H -0.036896 0.006847 0.000277 -0.000179 -0.000893 0.607345 19 H 0.368943 -0.050679 0.005938 0.000015 -0.000024 -0.007365 20 H -0.050663 0.368954 -0.050516 -0.000175 0.000005 -0.000140 21 H 0.006847 -0.036891 0.361977 -0.001363 -0.000119 -0.000004 22 H 0.004047 0.000771 0.002017 -0.012256 -0.042692 -0.001367 23 H 0.002366 -0.006290 -0.033007 -0.042676 -0.011025 -0.000119 19 20 21 22 23 1 C -0.000234 -0.000235 -0.000118 -0.000011 0.000001 2 C 0.000524 0.000655 -0.014504 0.000639 0.002914 3 C 0.000658 0.000523 0.001642 -0.006430 0.000493 4 H -0.000005 -0.000005 0.000001 0.000000 0.000000 5 H 0.001126 0.001128 -0.000006 -0.000003 0.000002 6 H 0.000013 -0.000176 -0.000551 -0.000586 -0.000344 7 H -0.000176 0.000013 -0.000062 0.008626 0.000025 8 O 0.000092 -0.000046 -0.000020 0.000187 -0.000001 9 O -0.000045 0.000097 0.001671 -0.000005 -0.000042 10 C -0.000132 0.005177 -0.051170 -0.030669 0.363273 11 C 0.005178 -0.000131 0.005493 0.359016 -0.035422 12 C -0.050520 0.005937 0.000279 -0.039156 0.002069 13 C 0.368943 -0.050663 0.006847 0.004047 0.002366 14 C -0.050679 0.368954 -0.036891 0.000771 -0.006290 15 C 0.005938 -0.050516 0.361977 0.002017 -0.033007 16 H 0.000015 -0.000175 -0.001363 -0.012256 -0.042676 17 H -0.000024 0.000005 -0.000119 -0.042692 -0.011025 18 H -0.007365 -0.000140 -0.000004 -0.001367 -0.000119 19 H 0.612733 -0.007235 -0.000140 -0.000175 0.000005 20 H -0.007235 0.612701 -0.007365 0.000015 -0.000024 21 H -0.000140 -0.007365 0.607351 -0.000179 -0.000900 22 H -0.000175 0.000015 -0.000179 0.627280 0.004904 23 H 0.000005 -0.000024 -0.000900 0.004904 0.608907 Mulliken charges: 1 1 C 0.208128 2 C 0.087750 3 C 0.087911 4 H 0.149903 5 H 0.151129 6 H 0.165594 7 H 0.165600 8 O -0.495535 9 O -0.495620 10 C -0.269623 11 C -0.269689 12 C -0.157525 13 C -0.105754 14 C -0.105842 15 C -0.157492 16 H 0.126017 17 H 0.144889 18 H 0.128100 19 H 0.121505 20 H 0.121506 21 H 0.128130 22 H 0.126028 23 H 0.144890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509160 2 C 0.253344 3 C 0.253511 8 O -0.495535 9 O -0.495620 10 C 0.001284 11 C 0.001227 12 C -0.029425 13 C 0.015751 14 C 0.015664 15 C -0.029362 APT charges: 1 1 C -0.524203 2 C -0.353691 3 C -0.353694 4 H 0.634294 5 H 0.304523 6 H 0.483215 7 H 0.483188 8 O -0.332876 9 O -0.333103 10 C -0.945753 11 C -0.945965 12 C -0.482138 13 C -0.497289 14 C -0.497478 15 C -0.482244 16 H 0.407663 17 H 0.558198 18 H 0.466531 19 H 0.489251 20 H 0.489186 21 H 0.466509 22 H 0.407725 23 H 0.558150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414615 2 C 0.129524 3 C 0.129494 8 O -0.332876 9 O -0.333103 10 C 0.020059 11 C 0.019958 12 C -0.015607 13 C -0.008038 14 C -0.008292 15 C -0.015734 Electronic spatial extent (au): = 1410.8737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4376 Y= 0.0003 Z= -0.6648 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2820 ZZ= -62.7799 XY= -0.0039 XZ= 3.8735 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7197 ZZ= 1.7824 XY= -0.0039 XZ= 3.8735 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3726 YYY= 0.0050 ZZZ= -3.1461 XYY= -4.3873 XXY= -0.0096 XXZ= 2.3004 XZZ= 9.8012 YZZ= -0.0064 YYZ= -2.9611 XYZ= -0.0092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6541 YYYY= -455.1837 ZZZZ= -374.2268 XXXY= -0.0438 XXXZ= 9.5859 YYYX= 0.0065 YYYZ= -0.0032 ZZZX= 10.5919 ZZZY= 0.0093 XXYY= -266.3703 XXZZ= -239.5843 YYZZ= -133.3068 XXYZ= -0.0005 YYXZ= 2.6242 ZZXY= 0.0010 N-N= 6.586058548950D+02 E-N=-2.482281068069D+03 KE= 4.957894671386D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163928 29.027137 2 O -19.163884 29.027142 3 O -10.286461 15.889739 4 O -10.242670 15.882567 5 O -10.242134 15.893706 6 O -10.187131 15.884373 7 O -10.187110 15.886493 8 O -10.186832 15.885311 9 O -10.186668 15.891389 10 O -10.168967 15.876894 11 O -10.168459 15.886266 12 O -1.082301 2.281186 13 O -0.993390 2.765544 14 O -0.837181 1.387790 15 O -0.757772 1.701662 16 O -0.738126 1.479138 17 O -0.733940 1.508650 18 O -0.638604 1.878942 19 O -0.608264 1.657445 20 O -0.605054 1.475232 21 O -0.588931 1.404220 22 O -0.528075 1.220418 23 O -0.500987 1.094801 24 O -0.491878 1.131328 25 O -0.473663 1.379810 26 O -0.455836 1.073786 27 O -0.443123 1.579175 28 O -0.425378 1.499480 29 O -0.410452 1.463011 30 O -0.399147 1.225097 31 O -0.392702 1.412927 32 O -0.383713 1.619142 33 O -0.360421 1.477542 34 O -0.355807 1.406629 35 O -0.342289 2.177124 36 O -0.331825 1.831647 37 O -0.323125 1.599023 38 O -0.319418 1.390212 39 O -0.273358 1.542998 40 O -0.198825 1.476938 41 O -0.186867 1.722821 42 V 0.005895 1.530471 43 V 0.019115 1.559286 44 V 0.078057 0.905450 45 V 0.101104 1.301804 46 V 0.106975 1.765763 47 V 0.113303 0.959954 48 V 0.129690 1.412729 49 V 0.136533 1.020831 50 V 0.141421 1.650744 51 V 0.145598 1.327191 52 V 0.165780 1.507115 53 V 0.171156 1.266019 54 V 0.177469 2.082277 55 V 0.186034 1.325430 56 V 0.194000 1.257309 57 V 0.201054 1.189986 58 V 0.204927 1.856822 59 V 0.242657 1.295058 60 V 0.243561 1.344227 61 V 0.246187 1.479831 62 V 0.309005 1.659801 63 V 0.313307 1.479041 64 V 0.327782 1.970446 65 V 0.360858 2.360054 66 V 0.434747 1.985559 67 V 0.467508 1.773490 68 V 0.477515 1.914184 69 V 0.497648 1.773104 70 V 0.506203 2.036976 71 V 0.524944 2.185502 72 V 0.535798 2.539220 73 V 0.537502 1.838568 74 V 0.567308 1.920455 75 V 0.568543 2.043324 76 V 0.577421 1.970603 77 V 0.583397 2.334083 78 V 0.604443 2.046001 79 V 0.641494 2.022075 80 V 0.652249 2.614564 81 V 0.659479 2.489357 82 V 0.688219 2.482668 83 V 0.702189 2.264448 84 V 0.726593 2.406857 85 V 0.744918 2.523505 86 V 0.774373 2.628495 87 V 0.775887 2.356548 88 V 0.801081 2.693019 89 V 0.816279 2.476734 90 V 0.837220 2.554237 91 V 0.837925 2.585267 92 V 0.848588 2.554689 93 V 0.848780 2.770705 94 V 0.863265 2.746171 95 V 0.864887 2.527333 96 V 0.880490 2.371870 97 V 0.884243 2.798225 98 V 0.892394 2.699464 99 V 0.893260 2.451889 100 V 0.907816 2.747326 101 V 0.938215 2.572166 102 V 0.944824 2.524564 103 V 0.954408 2.755092 104 V 0.962578 2.530276 105 V 0.982491 2.441489 106 V 1.029869 2.690201 107 V 1.064508 2.450774 108 V 1.086242 2.993879 109 V 1.122043 2.877280 110 V 1.144943 2.503367 111 V 1.147198 2.553939 112 V 1.196656 2.585917 113 V 1.224641 2.451386 114 V 1.231751 2.876821 115 V 1.245508 2.478242 116 V 1.297476 2.511599 117 V 1.344922 2.607648 118 V 1.374606 3.124279 119 V 1.431246 2.578149 120 V 1.440119 2.656808 121 V 1.463580 2.576131 122 V 1.476288 2.705268 123 V 1.480392 2.654436 124 V 1.543876 2.793706 125 V 1.580780 2.915986 126 V 1.633067 2.802513 127 V 1.652765 2.866568 128 V 1.657380 2.802461 129 V 1.710540 2.860724 130 V 1.726679 2.975151 131 V 1.756357 2.871286 132 V 1.763782 3.101125 133 V 1.787084 3.000045 134 V 1.854172 3.079477 135 V 1.867233 3.244194 136 V 1.890533 3.359713 137 V 1.904207 3.244830 138 V 1.937021 3.850456 139 V 1.971071 3.351333 140 V 1.985208 3.390114 141 V 1.994283 3.626857 142 V 2.016971 3.348461 143 V 2.027888 3.710457 144 V 2.029037 3.573765 145 V 2.070556 3.515347 146 V 2.094881 3.415676 147 V 2.120233 3.509945 148 V 2.152176 3.660028 149 V 2.172381 3.668555 150 V 2.198805 3.524775 151 V 2.241572 3.550170 152 V 2.248824 3.643051 153 V 2.288155 3.666734 154 V 2.297434 3.636366 155 V 2.319316 3.622202 156 V 2.328075 3.671498 157 V 2.367138 3.733125 158 V 2.407005 3.698369 159 V 2.410578 3.830663 160 V 2.447939 3.862791 161 V 2.458554 3.838702 162 V 2.462228 3.861144 163 V 2.515041 3.921542 164 V 2.548413 4.010050 165 V 2.594739 4.321180 166 V 2.632957 4.380565 167 V 2.658548 4.255611 168 V 2.685525 4.264826 169 V 2.695488 4.394567 170 V 2.700887 4.328815 171 V 2.735158 4.248765 172 V 2.755547 4.280843 173 V 2.839809 4.448162 174 V 2.853449 4.626600 175 V 2.869566 4.634533 176 V 2.939345 4.756184 177 V 3.125392 4.954456 178 V 3.133071 4.821411 179 V 4.016038 10.859790 180 V 4.118491 10.602751 181 V 4.151388 10.153198 182 V 4.247187 10.260394 183 V 4.287176 10.375038 184 V 4.389962 10.568729 185 V 4.421317 10.507758 186 V 4.464729 10.424716 187 V 4.521895 10.546750 188 V 4.645662 10.712637 189 V 4.892643 11.636386 Total kinetic energy from orbitals= 4.957894671386D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.783 0.030 173.604 -16.415 0.021 165.697 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 -0.022872048 0.000023597 -0.021288834 2 6 0.004335043 0.014611761 0.020480809 3 6 0.004319288 -0.014646702 0.020460912 4 1 0.000568164 -0.000005346 0.007633448 5 1 0.008495679 -0.000001658 -0.002829621 6 1 0.000365765 -0.003906057 -0.011765575 7 1 0.000361146 0.003908864 -0.011773177 8 8 0.003998910 0.018086528 -0.000469451 9 8 0.003992489 -0.018085337 -0.000488218 10 6 -0.014044301 0.008916401 -0.000085800 11 6 -0.014039130 -0.008911857 -0.000105828 12 6 0.010961290 0.001657943 -0.018251653 13 6 -0.004943525 0.015245549 0.013699508 14 6 -0.004987913 -0.015250908 0.013698731 15 6 0.010966122 -0.001605260 -0.018236971 16 1 0.000756123 0.000220627 0.004940586 17 1 0.005672874 0.002516937 -0.003750429 18 1 -0.001648179 -0.000160915 0.003610746 19 1 0.001478370 -0.000391842 -0.000147654 20 1 0.001478864 0.000390526 -0.000141257 21 1 -0.001644175 0.000134309 0.003607901 22 1 0.000760633 -0.000226408 0.004953396 23 1 0.005668511 -0.002520751 -0.003751568 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872048 RMS 0.009293217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480099 RMS 0.003591185 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 --- -0.04158 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07204 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09269 0.09516 Eigenvalues --- 0.09587 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11897 0.12699 0.14577 0.18652 0.19124 Eigenvalues --- 0.23561 0.25502 0.25894 0.26152 0.28653 Eigenvalues --- 0.29816 0.29994 0.30414 0.31516 0.31911 Eigenvalues --- 0.32178 0.32740 0.33970 0.35266 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38797 0.39134 Eigenvalues --- 0.41557 0.41733 0.43895 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.55205 -0.55158 0.18640 -0.18640 0.14243 D29 R5 D78 D69 D81 1 -0.14233 0.13189 0.12190 -0.12184 0.12043 RFO step: Lambda0=4.195359126D-03 Lambda=-1.19789112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.03932067 RMS(Int)= 0.00049616 Iteration 2 RMS(Cart)= 0.00048853 RMS(Int)= 0.00016077 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07332 -0.00177 0.00000 0.00232 0.00232 2.07564 R2 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R3 2.74597 -0.01548 0.00000 -0.04374 -0.04353 2.70243 R4 2.74586 -0.01548 0.00000 -0.04371 -0.04351 2.70235 R5 2.64422 0.00248 0.00000 -0.02284 -0.02268 2.62154 R6 2.02814 0.00529 0.00000 0.00886 0.00886 2.03701 R7 2.66738 -0.00893 0.00000 -0.03083 -0.03091 2.63647 R8 4.04668 0.00089 0.00000 0.18390 0.18402 4.23070 R9 2.02806 0.00531 0.00000 0.00890 0.00890 2.03696 R10 2.66713 -0.00893 0.00000 -0.03074 -0.03083 2.63631 R11 4.04972 0.00087 0.00000 0.18326 0.18338 4.23310 R12 2.91505 0.00338 0.00000 0.01877 0.01865 2.93370 R13 2.85369 0.00362 0.00000 0.00565 0.00560 2.85929 R14 2.08942 -0.00450 0.00000 -0.01014 -0.01014 2.07928 R15 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08256 R16 2.85369 0.00360 0.00000 0.00562 0.00557 2.85927 R17 2.10004 -0.00712 0.00000 -0.01747 -0.01747 2.08258 R18 2.08945 -0.00451 0.00000 -0.01017 -0.01017 2.07928 R19 2.62341 0.01191 0.00000 -0.00443 -0.00457 2.61884 R20 2.05832 -0.00042 0.00000 -0.00073 -0.00073 2.05758 R21 2.66072 -0.01156 0.00000 0.00276 0.00247 2.66320 R22 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R23 2.62354 0.01191 0.00000 -0.00447 -0.00461 2.61893 R24 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R25 2.05839 -0.00044 0.00000 -0.00078 -0.00078 2.05761 A1 2.03079 -0.00764 0.00000 -0.07383 -0.07374 1.95704 A2 1.88611 0.00076 0.00000 0.01881 0.01842 1.90452 A3 1.88610 0.00076 0.00000 0.01881 0.01842 1.90452 A4 1.89735 0.00171 0.00000 0.01535 0.01505 1.91240 A5 1.89746 0.00171 0.00000 0.01534 0.01504 1.91250 A6 1.85877 0.00363 0.00000 0.01215 0.01205 1.87082 A7 2.29939 -0.00319 0.00000 -0.03812 -0.03820 2.26118 A8 1.90616 -0.00306 0.00000 -0.00137 -0.00145 1.90472 A9 1.88278 -0.00061 0.00000 -0.00889 -0.00867 1.87411 A10 1.94732 0.00302 0.00000 0.03835 0.03848 1.98580 A11 1.53335 0.00226 0.00000 0.00133 0.00049 1.53384 A12 1.77873 0.00559 0.00000 0.01678 0.01669 1.79542 A13 2.29981 -0.00319 0.00000 -0.03822 -0.03830 2.26151 A14 1.90633 -0.00306 0.00000 -0.00141 -0.00150 1.90484 A15 1.88232 -0.00062 0.00000 -0.00883 -0.00861 1.87371 A16 1.94749 0.00303 0.00000 0.03834 0.03846 1.98595 A17 1.53260 0.00226 0.00000 0.00149 0.00065 1.53325 A18 1.77859 0.00559 0.00000 0.01685 0.01677 1.79535 A19 1.86974 0.00120 0.00000 -0.00279 -0.00279 1.86695 A20 1.86973 0.00120 0.00000 -0.00278 -0.00278 1.86695 A21 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A22 1.92715 0.00170 0.00000 0.00916 0.00915 1.93629 A23 1.90609 0.00023 0.00000 -0.00332 -0.00318 1.90291 A24 1.93887 -0.00148 0.00000 -0.00830 -0.00822 1.93064 A25 1.87874 0.00169 0.00000 0.00319 0.00325 1.88199 A26 1.83858 -0.00054 0.00000 -0.00059 -0.00062 1.83797 A27 1.96892 -0.00150 0.00000 -0.00031 -0.00052 1.96840 A28 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90287 A29 1.92715 0.00171 0.00000 0.00918 0.00917 1.93632 A30 1.87873 0.00169 0.00000 0.00320 0.00326 1.88199 A31 1.93893 -0.00148 0.00000 -0.00834 -0.00827 1.93066 A32 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A33 1.66191 0.00103 0.00000 -0.01250 -0.01267 1.64924 A34 1.70195 0.00252 0.00000 0.00324 0.00326 1.70520 A35 1.71229 0.00001 0.00000 0.00313 0.00331 1.71560 A36 2.09461 0.00006 0.00000 0.00581 0.00596 2.10057 A37 2.01608 -0.00078 0.00000 0.00427 0.00426 2.02034 A38 2.09666 -0.00076 0.00000 -0.00758 -0.00772 2.08894 A39 2.06030 -0.00029 0.00000 0.00495 0.00480 2.06510 A40 2.10995 -0.00012 0.00000 -0.00755 -0.00763 2.10232 A41 2.09687 0.00015 0.00000 -0.00210 -0.00222 2.09465 A42 2.06024 -0.00030 0.00000 0.00495 0.00479 2.06503 A43 2.09692 0.00015 0.00000 -0.00213 -0.00225 2.09467 A44 2.10994 -0.00011 0.00000 -0.00752 -0.00761 2.10233 A45 1.66233 0.00102 0.00000 -0.01260 -0.01277 1.64956 A46 1.70263 0.00252 0.00000 0.00312 0.00313 1.70576 A47 1.71225 0.00001 0.00000 0.00306 0.00324 1.71550 A48 2.09449 0.00006 0.00000 0.00583 0.00598 2.10047 A49 2.01594 -0.00078 0.00000 0.00433 0.00431 2.02026 A50 2.09649 -0.00077 0.00000 -0.00752 -0.00767 2.08882 D1 -2.17500 -0.00393 0.00000 -0.01713 -0.01741 -2.19241 D2 1.88952 0.00396 0.00000 0.05215 0.05237 1.94189 D3 -0.15215 -0.00083 0.00000 0.02000 0.02001 -0.13214 D4 2.17533 0.00393 0.00000 0.01705 0.01732 2.19266 D5 -1.88911 -0.00395 0.00000 -0.05224 -0.05246 -1.94157 D6 0.15248 0.00084 0.00000 -0.02008 -0.02009 0.13239 D7 -0.00105 0.00000 0.00000 0.00025 0.00025 -0.00080 D8 2.55569 -0.00564 0.00000 0.01322 0.01294 2.56862 D9 -1.80784 -0.00091 0.00000 0.02776 0.02743 -1.78041 D10 -2.55618 0.00564 0.00000 -0.01310 -0.01283 -2.56900 D11 0.00056 0.00000 0.00000 -0.00014 -0.00014 0.00042 D12 1.92021 0.00474 0.00000 0.01441 0.01436 1.93457 D13 1.80705 0.00091 0.00000 -0.02755 -0.02723 1.77982 D14 -1.91940 -0.00474 0.00000 -0.01459 -0.01454 -1.93394 D15 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00021 D16 -0.09673 -0.00019 0.00000 0.01355 0.01345 -0.08328 D17 -2.77825 0.00602 0.00000 0.02796 0.02805 -2.75020 D18 1.89186 0.00059 0.00000 0.01097 0.01105 1.90291 D19 -1.11709 -0.00137 0.00000 -0.00765 -0.00766 -1.12475 D20 0.99909 -0.00062 0.00000 -0.00374 -0.00363 0.99546 D21 3.12872 -0.00078 0.00000 -0.01003 -0.01001 3.11871 D22 1.21243 -0.00406 0.00000 -0.05057 -0.05064 1.16179 D23 -2.95457 -0.00331 0.00000 -0.04666 -0.04661 -3.00118 D24 -0.82494 -0.00347 0.00000 -0.05295 -0.05299 -0.87794 D25 -3.12295 -0.00024 0.00000 -0.01033 -0.01021 -3.13316 D26 -1.00677 0.00050 0.00000 -0.00642 -0.00618 -1.01295 D27 1.12286 0.00034 0.00000 -0.01271 -0.01256 1.11029 D28 0.09584 0.00019 0.00000 -0.01333 -0.01324 0.08261 D29 2.77871 -0.00602 0.00000 -0.02801 -0.02811 2.75060 D30 -1.89223 -0.00059 0.00000 -0.01084 -0.01092 -1.90315 D31 1.11660 0.00138 0.00000 0.00774 0.00775 1.12435 D32 -0.99950 0.00063 0.00000 0.00380 0.00369 -0.99581 D33 -3.12915 0.00079 0.00000 0.01009 0.01008 -3.11907 D34 -1.21296 0.00406 0.00000 0.05067 0.05073 -1.16223 D35 2.95413 0.00331 0.00000 0.04672 0.04667 3.00079 D36 0.82448 0.00347 0.00000 0.05302 0.05306 0.87754 D37 3.12241 0.00025 0.00000 0.01042 0.01030 3.13271 D38 1.00631 -0.00050 0.00000 0.00648 0.00624 1.01255 D39 -1.12334 -0.00034 0.00000 0.01277 0.01263 -1.11071 D40 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00022 D41 2.08855 0.00132 0.00000 0.00154 0.00158 2.09013 D42 -2.18087 0.00176 0.00000 0.00409 0.00416 -2.17671 D43 2.18127 -0.00176 0.00000 -0.00412 -0.00419 2.17708 D44 -2.01362 -0.00043 0.00000 -0.00254 -0.00258 -2.01619 D45 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D46 -2.08808 -0.00132 0.00000 -0.00159 -0.00163 -2.08971 D47 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00021 D48 2.01398 0.00044 0.00000 0.00253 0.00257 2.01655 D49 1.18918 0.00058 0.00000 0.01606 0.01586 1.20504 D50 -0.58852 -0.00301 0.00000 0.01882 0.01874 -0.56978 D51 2.96201 0.00097 0.00000 0.01395 0.01383 2.97584 D52 -0.98543 0.00062 0.00000 0.01062 0.01054 -0.97490 D53 -2.76314 -0.00298 0.00000 0.01338 0.01342 -2.74972 D54 0.78739 0.00100 0.00000 0.00851 0.00851 0.79590 D55 -2.98995 0.00108 0.00000 0.01389 0.01377 -2.97618 D56 1.51553 -0.00251 0.00000 0.01665 0.01666 1.53218 D57 -1.21713 0.00147 0.00000 0.01178 0.01174 -1.20539 D58 -1.18866 -0.00059 0.00000 -0.01621 -0.01600 -1.20467 D59 0.58802 0.00301 0.00000 -0.01877 -0.01869 0.56933 D60 -2.96134 -0.00097 0.00000 -0.01421 -0.01409 -2.97543 D61 2.99053 -0.00109 0.00000 -0.01405 -0.01393 2.97660 D62 -1.51597 0.00251 0.00000 -0.01661 -0.01662 -1.53259 D63 1.21785 -0.00147 0.00000 -0.01205 -0.01202 1.20583 D64 0.98604 -0.00062 0.00000 -0.01077 -0.01069 0.97535 D65 2.76272 0.00298 0.00000 -0.01334 -0.01338 2.74934 D66 -0.78664 -0.00100 0.00000 -0.00878 -0.00878 -0.79542 D67 1.13603 -0.00077 0.00000 0.00669 0.00649 1.14252 D68 -1.81417 0.00075 0.00000 0.03455 0.03439 -1.77978 D69 -0.61798 -0.00354 0.00000 0.01806 0.01802 -0.59995 D70 2.71501 -0.00202 0.00000 0.04591 0.04593 2.76094 D71 2.95024 0.00061 0.00000 0.01033 0.01029 2.96053 D72 0.00004 0.00213 0.00000 0.03819 0.03819 0.03823 D73 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00022 D74 -2.95177 0.00154 0.00000 0.02832 0.02845 -2.92332 D75 2.95146 -0.00154 0.00000 -0.02826 -0.02839 2.92307 D76 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D77 -1.13643 0.00078 0.00000 -0.00654 -0.00633 -1.14276 D78 0.61845 0.00355 0.00000 -0.01809 -0.01805 0.60040 D79 -2.95098 -0.00060 0.00000 -0.01003 -0.00998 -2.96096 D80 1.81363 -0.00074 0.00000 -0.03445 -0.03429 1.77934 D81 -2.71467 0.00202 0.00000 -0.04600 -0.04601 -2.76068 D82 -0.00092 -0.00213 0.00000 -0.03794 -0.03794 -0.03886 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.191036 0.001800 NO RMS Displacement 0.039276 0.001200 NO Predicted change in Energy=-4.021918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441800 -0.000611 0.278490 2 6 0 0.672547 0.694176 -0.963678 3 6 0 0.672469 -0.693081 -0.964790 4 1 0 3.493589 -0.000654 -0.038025 5 1 0 2.338918 -0.001329 1.370480 6 1 0 0.320303 1.381269 -1.715859 7 1 0 0.319645 -1.379183 -1.717569 8 8 0 1.789021 -1.151102 -0.264962 9 8 0 1.789565 1.150816 -0.263516 10 6 0 -2.098026 0.777249 -0.574275 11 6 0 -2.098819 -0.775200 -0.575341 12 6 0 -1.033088 -1.362236 0.324078 13 6 0 -0.657122 -0.705742 1.485191 14 6 0 -0.656406 0.703560 1.486135 15 6 0 -1.031479 1.361923 0.325734 16 1 0 -2.000583 1.171163 -1.597020 17 1 0 -3.077461 -1.134215 -0.217727 18 1 0 -0.881824 -2.437160 0.239231 19 1 0 -0.180503 -1.250281 2.296336 20 1 0 -0.179269 1.246547 2.298008 21 1 0 -0.879450 2.436884 0.242568 22 1 0 -2.001627 -1.167837 -1.598606 23 1 0 -3.076203 1.136817 -0.215973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270675 0.000000 3 C 2.270637 1.387258 0.000000 4 H 1.098381 3.049245 3.049109 0.000000 5 H 1.096827 2.951070 2.951112 1.821305 0.000000 6 H 3.223006 1.077937 2.234067 3.846373 3.938512 7 H 3.223081 2.234213 1.077913 3.846443 3.938526 8 O 1.430066 2.267105 1.395073 2.068957 2.073412 9 O 1.430022 1.395162 2.267079 2.068919 2.073444 10 C 4.684260 2.799037 3.160698 5.670877 4.906600 11 C 4.684681 3.160751 2.799723 5.671301 4.906996 12 C 3.732419 2.965862 2.240061 4.740868 3.783841 13 C 3.399508 3.118453 2.787540 4.477246 3.079872 14 C 3.398992 2.787076 3.118261 4.476767 3.079320 15 C 3.731273 2.238789 2.965120 4.739745 3.782794 16 H 4.962394 2.788237 3.319688 5.830055 5.386285 17 H 5.656282 4.238162 3.848983 6.670528 5.756995 18 H 4.121260 3.697070 2.628175 5.015742 4.193587 19 H 3.536927 3.890540 3.416574 4.528770 2.960502 20 H 3.536080 3.416036 3.890175 4.527963 2.959522 21 H 4.119876 2.626929 3.696329 5.014359 4.192251 22 H 4.962856 3.319854 2.788889 5.830533 5.386700 23 H 5.655669 3.848133 4.238136 6.669908 5.756366 6 7 8 9 10 6 H 0.000000 7 H 2.760452 0.000000 8 O 3.267283 2.078738 0.000000 9 O 2.078736 3.267389 2.301918 0.000000 10 C 2.741599 3.435469 4.350096 3.917842 0.000000 11 C 3.435592 2.741979 3.918282 4.350438 1.552449 12 C 3.676932 2.449183 2.890648 3.824666 2.553140 13 C 3.944324 3.415445 3.040558 3.534269 2.918367 14 C 3.415555 3.943883 3.533585 3.040410 2.515748 15 C 2.448630 3.676178 3.823537 2.889649 1.513070 16 H 2.333404 3.449964 4.639869 4.017943 1.100305 17 H 4.485182 3.721540 4.866740 5.376933 2.177180 18 H 4.455097 2.528222 3.006920 4.501405 3.531765 19 H 4.824269 4.046999 3.232509 4.024833 4.003521 20 H 4.047079 4.823715 4.023891 3.232163 3.485954 21 H 2.527680 4.454473 4.500219 3.005617 2.215073 22 H 3.450079 2.333907 4.018444 4.640232 2.200433 23 H 3.720977 4.485179 5.376558 4.866021 1.102044 11 12 13 14 15 11 C 0.000000 12 C 1.513059 0.000000 13 C 2.515772 1.385828 0.000000 14 C 2.918385 2.399954 1.409303 0.000000 15 C 2.553125 2.724160 2.399943 1.385876 0.000000 16 H 2.200411 3.323368 3.850674 3.395778 2.161604 17 H 1.102052 2.127206 2.990244 3.484547 3.272934 18 H 2.215111 1.088826 2.144928 3.386695 3.803014 19 H 3.485997 2.151567 1.087035 2.168042 3.380983 20 H 4.003532 3.380999 2.168051 1.087029 2.151613 21 H 3.531759 3.803099 3.386686 2.144906 1.088839 22 H 1.100310 2.161613 3.395737 3.850633 3.323245 23 H 2.177208 3.272803 3.484385 2.990034 2.127209 16 17 18 19 20 16 H 0.000000 17 H 2.894285 0.000000 18 H 4.200409 2.593704 0.000000 19 H 4.932982 3.837493 2.476331 0.000000 20 H 4.300478 4.516245 4.278065 2.496828 0.000000 21 H 2.498614 4.218516 4.874046 4.278046 2.476286 22 H 2.339001 1.750822 2.498556 4.300450 4.932934 23 H 1.750837 2.271033 4.218509 4.516084 3.837235 21 22 23 21 H 0.000000 22 H 4.200383 0.000000 23 H 2.593484 2.894446 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431642 -0.000431 0.347930 2 6 0 0.698778 0.694065 -0.944673 3 6 0 0.698803 -0.693193 -0.945569 4 1 0 3.492092 -0.000464 0.061769 5 1 0 2.297424 -0.000986 1.436513 6 1 0 0.368257 1.381021 -1.706772 7 1 0 0.367791 -1.379431 -1.708068 8 8 0 1.794808 -1.151042 -0.213875 9 8 0 1.795192 1.150876 -0.212774 10 6 0 -2.081845 0.777042 -0.635056 11 6 0 -2.082528 -0.775406 -0.635901 12 6 0 -1.043051 -1.362243 0.293862 13 6 0 -0.700638 -0.705548 1.465196 14 6 0 -0.700023 0.703754 1.465940 15 6 0 -1.041631 1.361916 0.295137 16 1 0 -1.955074 1.170804 -1.654640 17 1 0 -3.071023 -1.134421 -0.306500 18 1 0 -0.889356 -2.437172 0.213565 19 1 0 -0.247496 -1.249935 2.289787 20 1 0 -0.246439 1.246893 2.291103 21 1 0 -0.887330 2.436873 0.216206 22 1 0 -1.955951 -1.168197 -1.655890 23 1 0 -3.069933 1.136611 -0.305066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376056 1.0404333 0.9659671 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9138805789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000079 0.013858 -0.000023 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489119049 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005952430 0.000006792 -0.006577807 2 6 0.000457919 0.006621194 0.006943507 3 6 0.000437642 -0.006638245 0.006943108 4 1 0.000467874 -0.000001974 0.002489531 5 1 0.002961532 -0.000000269 -0.000670629 6 1 0.000159512 -0.002431008 -0.004631394 7 1 0.000162779 0.002434329 -0.004634256 8 8 0.001790791 0.004426571 -0.000191566 9 8 0.001789879 -0.004426110 -0.000191869 10 6 -0.004715322 0.002874832 0.000223632 11 6 -0.004714141 -0.002875148 0.000218721 12 6 0.004595653 0.000734102 -0.006796605 13 6 -0.002918451 0.004699233 0.004929025 14 6 -0.002932490 -0.004701978 0.004929012 15 6 0.004585983 -0.000710073 -0.006783905 16 1 0.000428865 0.000035340 0.001378112 17 1 0.001477508 0.000605595 -0.001110895 18 1 -0.000905841 -0.000174348 0.001928098 19 1 0.000908352 -0.000057803 -0.000295043 20 1 0.000907717 0.000057505 -0.000293084 21 1 -0.000901368 0.000165379 0.001923411 22 1 0.000431572 -0.000035871 0.001381135 23 1 0.001476465 -0.000608045 -0.001110237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943507 RMS 0.003204667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003885010 RMS 0.001173881 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 --- -0.04017 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09238 0.09514 Eigenvalues --- 0.09551 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11890 0.12696 0.14575 0.18649 0.19102 Eigenvalues --- 0.23559 0.25515 0.25893 0.26145 0.28658 Eigenvalues --- 0.29815 0.29992 0.30416 0.31516 0.31911 Eigenvalues --- 0.32139 0.32740 0.33970 0.35266 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38797 0.39132 Eigenvalues --- 0.41555 0.41749 0.43875 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.55920 0.55876 -0.17966 0.17964 -0.14582 D29 R5 D78 D69 D81 1 0.14574 -0.12714 -0.11967 0.11962 -0.11608 RFO step: Lambda0=5.856249050D-04 Lambda=-2.36891791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503869 RMS(Int)= 0.00048767 Iteration 2 RMS(Cart)= 0.00053689 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R2 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R3 2.70243 -0.00359 0.00000 -0.01192 -0.01188 2.69055 R4 2.70235 -0.00359 0.00000 -0.01182 -0.01178 2.69057 R5 2.62154 0.00190 0.00000 -0.00990 -0.00983 2.61171 R6 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R7 2.63647 -0.00146 0.00000 -0.01146 -0.01148 2.62500 R8 4.23070 0.00087 0.00000 0.11147 0.11151 4.34221 R9 2.03696 0.00163 0.00000 0.00463 0.00463 2.04159 R10 2.63631 -0.00146 0.00000 -0.01127 -0.01128 2.62503 R11 4.23310 0.00086 0.00000 0.10939 0.10943 4.34253 R12 2.93370 0.00108 0.00000 0.01022 0.01020 2.94391 R13 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R14 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R15 2.08256 -0.00187 0.00000 -0.00626 -0.00626 2.07630 R16 2.85927 0.00121 0.00000 0.00298 0.00297 2.86224 R17 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R18 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07546 R19 2.61884 0.00388 0.00000 -0.00440 -0.00444 2.61439 R20 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R21 2.66320 -0.00348 0.00000 0.00354 0.00344 2.66664 R22 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R23 2.61893 0.00389 0.00000 -0.00451 -0.00455 2.61437 R24 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R25 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 A1 1.95704 -0.00267 0.00000 -0.03493 -0.03492 1.92212 A2 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A3 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A4 1.91240 0.00062 0.00000 0.00447 0.00451 1.91691 A5 1.91250 0.00062 0.00000 0.00436 0.00441 1.91691 A6 1.87082 0.00095 0.00000 0.00813 0.00774 1.87855 A7 2.26118 -0.00151 0.00000 -0.03775 -0.03771 2.22347 A8 1.90472 -0.00104 0.00000 0.00234 0.00221 1.90693 A9 1.87411 -0.00034 0.00000 -0.00541 -0.00535 1.86876 A10 1.98580 0.00117 0.00000 0.02804 0.02799 2.01379 A11 1.53384 0.00094 0.00000 0.01006 0.00969 1.54353 A12 1.79542 0.00236 0.00000 0.01203 0.01202 1.80744 A13 2.26151 -0.00151 0.00000 -0.03810 -0.03806 2.22345 A14 1.90484 -0.00104 0.00000 0.00219 0.00206 1.90690 A15 1.87371 -0.00034 0.00000 -0.00502 -0.00494 1.86877 A16 1.98595 0.00117 0.00000 0.02790 0.02783 2.01377 A17 1.53325 0.00095 0.00000 0.01065 0.01030 1.54355 A18 1.79535 0.00236 0.00000 0.01219 0.01219 1.80754 A19 1.86695 0.00056 0.00000 -0.00230 -0.00275 1.86420 A20 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A21 1.96837 -0.00044 0.00000 0.00028 0.00019 1.96857 A22 1.93629 0.00054 0.00000 0.00177 0.00177 1.93806 A23 1.90291 0.00005 0.00000 0.00059 0.00063 1.90354 A24 1.93064 -0.00057 0.00000 -0.00576 -0.00573 1.92491 A25 1.88199 0.00060 0.00000 0.00300 0.00303 1.88501 A26 1.83797 -0.00014 0.00000 0.00027 0.00026 1.83823 A27 1.96840 -0.00044 0.00000 0.00025 0.00017 1.96857 A28 1.90287 0.00004 0.00000 0.00064 0.00067 1.90354 A29 1.93632 0.00054 0.00000 0.00176 0.00176 1.93808 A30 1.88199 0.00060 0.00000 0.00301 0.00304 1.88502 A31 1.93066 -0.00058 0.00000 -0.00580 -0.00577 1.92489 A32 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A33 1.64924 0.00033 0.00000 -0.00890 -0.00899 1.64026 A34 1.70520 0.00112 0.00000 0.00264 0.00267 1.70787 A35 1.71560 0.00006 0.00000 0.01327 0.01336 1.72896 A36 2.10057 -0.00011 0.00000 0.00303 0.00309 2.10367 A37 2.02034 -0.00020 0.00000 0.00402 0.00406 2.02440 A38 2.08894 -0.00032 0.00000 -0.00976 -0.00986 2.07908 A39 2.06510 -0.00011 0.00000 0.00312 0.00307 2.06817 A40 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A41 2.09465 0.00005 0.00000 -0.00328 -0.00347 2.09117 A42 2.06503 -0.00011 0.00000 0.00320 0.00314 2.06817 A43 2.09467 0.00005 0.00000 -0.00332 -0.00350 2.09116 A44 2.10233 -0.00008 0.00000 -0.00574 -0.00590 2.09643 A45 1.64956 0.00032 0.00000 -0.00917 -0.00925 1.64031 A46 1.70576 0.00112 0.00000 0.00218 0.00221 1.70797 A47 1.71550 0.00007 0.00000 0.01320 0.01329 1.72878 A48 2.10047 -0.00011 0.00000 0.00313 0.00319 2.10366 A49 2.02026 -0.00020 0.00000 0.00412 0.00416 2.02441 A50 2.08882 -0.00032 0.00000 -0.00964 -0.00974 2.07908 D1 -2.19241 -0.00124 0.00000 0.02860 0.02856 -2.16385 D2 1.94189 0.00147 0.00000 0.06263 0.06261 2.00450 D3 -0.13214 -0.00015 0.00000 0.05028 0.05027 -0.08187 D4 2.19266 0.00124 0.00000 -0.02886 -0.02882 2.16384 D5 -1.94157 -0.00147 0.00000 -0.06296 -0.06294 -2.00451 D6 0.13239 0.00015 0.00000 -0.05054 -0.05053 0.08186 D7 -0.00080 0.00000 0.00000 0.00093 0.00092 0.00012 D8 2.56862 -0.00234 0.00000 -0.00310 -0.00312 2.56550 D9 -1.78041 -0.00026 0.00000 0.00956 0.00950 -1.77091 D10 -2.56900 0.00234 0.00000 0.00360 0.00360 -2.56540 D11 0.00042 0.00000 0.00000 -0.00044 -0.00044 -0.00002 D12 1.93457 0.00208 0.00000 0.01223 0.01219 1.94676 D13 1.77982 0.00026 0.00000 -0.00875 -0.00871 1.77111 D14 -1.93394 -0.00208 0.00000 -0.01279 -0.01275 -1.94669 D15 0.00021 0.00000 0.00000 -0.00013 -0.00012 0.00009 D16 -0.08328 -0.00001 0.00000 0.03224 0.03213 -0.05115 D17 -2.75020 0.00275 0.00000 0.05673 0.05698 -2.69322 D18 1.90291 0.00032 0.00000 0.03282 0.03279 1.93570 D19 -1.12475 -0.00043 0.00000 -0.00431 -0.00432 -1.12907 D20 0.99546 -0.00027 0.00000 -0.00262 -0.00258 0.99288 D21 3.11871 -0.00030 0.00000 -0.00880 -0.00879 3.10992 D22 1.16179 -0.00176 0.00000 -0.04210 -0.04215 1.11964 D23 -3.00118 -0.00160 0.00000 -0.04042 -0.04041 -3.04159 D24 -0.87794 -0.00164 0.00000 -0.04660 -0.04662 -0.92455 D25 -3.13316 -0.00019 0.00000 -0.01021 -0.01008 3.13994 D26 -1.01295 -0.00004 0.00000 -0.00852 -0.00834 -1.02129 D27 1.11029 -0.00007 0.00000 -0.01471 -0.01455 1.09575 D28 0.08261 0.00001 0.00000 -0.03154 -0.03143 0.05117 D29 2.75060 -0.00275 0.00000 -0.05719 -0.05748 2.69312 D30 -1.90315 -0.00032 0.00000 -0.03259 -0.03257 -1.93572 D31 1.12435 0.00043 0.00000 0.00455 0.00456 1.12890 D32 -0.99581 0.00027 0.00000 0.00282 0.00278 -0.99303 D33 -3.11907 0.00031 0.00000 0.00900 0.00898 -3.11009 D34 -1.16223 0.00176 0.00000 0.04240 0.04244 -1.11979 D35 3.00079 0.00160 0.00000 0.04067 0.04067 3.04146 D36 0.87754 0.00164 0.00000 0.04686 0.04687 0.92441 D37 3.13271 0.00020 0.00000 0.01051 0.01039 -3.14009 D38 1.01255 0.00004 0.00000 0.00879 0.00861 1.02116 D39 -1.11071 0.00007 0.00000 0.01497 0.01481 -1.09590 D40 0.00022 0.00000 0.00000 -0.00014 -0.00014 0.00008 D41 2.09013 0.00050 0.00000 0.00424 0.00425 2.09438 D42 -2.17671 0.00067 0.00000 0.00598 0.00600 -2.17071 D43 2.17708 -0.00067 0.00000 -0.00617 -0.00620 2.17088 D44 -2.01619 -0.00017 0.00000 -0.00179 -0.00181 -2.01800 D45 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D46 -2.08971 -0.00050 0.00000 -0.00450 -0.00451 -2.09421 D47 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00009 D48 2.01655 0.00017 0.00000 0.00162 0.00163 2.01818 D49 1.20504 0.00032 0.00000 0.00990 0.00984 1.21489 D50 -0.56978 -0.00117 0.00000 0.01233 0.01231 -0.55747 D51 2.97584 0.00053 0.00000 0.02082 0.02081 2.99665 D52 -0.97490 0.00039 0.00000 0.01181 0.01178 -0.96311 D53 -2.74972 -0.00111 0.00000 0.01425 0.01425 -2.73547 D54 0.79590 0.00059 0.00000 0.02273 0.02275 0.81864 D55 -2.97618 0.00051 0.00000 0.01284 0.01280 -2.96338 D56 1.53218 -0.00098 0.00000 0.01527 0.01527 1.54745 D57 -1.20539 0.00072 0.00000 0.02376 0.02377 -1.18162 D58 -1.20467 -0.00033 0.00000 -0.01025 -0.01019 -1.21486 D59 0.56933 0.00117 0.00000 -0.01200 -0.01198 0.55735 D60 -2.97543 -0.00053 0.00000 -0.02136 -0.02135 -2.99679 D61 2.97660 -0.00052 0.00000 -0.01323 -0.01320 2.96340 D62 -1.53259 0.00098 0.00000 -0.01499 -0.01498 -1.54758 D63 1.20583 -0.00072 0.00000 -0.02435 -0.02436 1.18147 D64 0.97535 -0.00039 0.00000 -0.01223 -0.01220 0.96314 D65 2.74934 0.00111 0.00000 -0.01399 -0.01399 2.73535 D66 -0.79542 -0.00059 0.00000 -0.02335 -0.02337 -0.81878 D67 1.14252 -0.00028 0.00000 0.00352 0.00344 1.14595 D68 -1.77978 0.00043 0.00000 0.03401 0.03394 -1.74583 D69 -0.59995 -0.00134 0.00000 0.01170 0.01169 -0.58826 D70 2.76094 -0.00062 0.00000 0.04219 0.04220 2.80314 D71 2.96053 0.00040 0.00000 0.01813 0.01806 2.97858 D72 0.03823 0.00112 0.00000 0.04862 0.04856 0.08680 D73 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00002 D74 -2.92332 0.00073 0.00000 0.03074 0.03080 -2.89252 D75 2.92307 -0.00073 0.00000 -0.03044 -0.03050 2.89257 D76 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D77 -1.14276 0.00029 0.00000 -0.00337 -0.00329 -1.14605 D78 0.60040 0.00134 0.00000 -0.01212 -0.01211 0.58828 D79 -2.96096 -0.00039 0.00000 -0.01764 -0.01757 -2.97854 D80 1.77934 -0.00043 0.00000 -0.03370 -0.03364 1.74571 D81 -2.76068 0.00062 0.00000 -0.04245 -0.04246 -2.80314 D82 -0.03886 -0.00111 0.00000 -0.04797 -0.04792 -0.08678 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217479 0.001800 NO RMS Displacement 0.035013 0.001200 NO Predicted change in Energy=-9.766560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486631 -0.000853 0.242027 2 6 0 0.701716 0.691468 -0.956084 3 6 0 0.701330 -0.690588 -0.957024 4 1 0 3.530037 -0.000893 -0.105582 5 1 0 2.454003 -0.001589 1.338748 6 1 0 0.339547 1.348217 -1.733702 7 1 0 0.338877 -1.346055 -1.735594 8 8 0 1.813065 -1.149508 -0.262010 9 8 0 1.813672 1.148855 -0.260444 10 6 0 -2.110120 0.779979 -0.577696 11 6 0 -2.110656 -0.777869 -0.578839 12 6 0 -1.066124 -1.365624 0.347232 13 6 0 -0.706243 -0.706493 1.509144 14 6 0 -0.705716 0.704629 1.510129 15 6 0 -1.065118 1.365650 0.349155 16 1 0 -1.981775 1.175039 -1.594399 17 1 0 -3.095935 -1.136657 -0.250667 18 1 0 -0.924366 -2.443295 0.283723 19 1 0 -0.213837 -1.247931 2.313471 20 1 0 -0.212869 1.244567 2.315196 21 1 0 -0.922512 2.443295 0.287135 22 1 0 -1.982487 -1.171537 -1.596106 23 1 0 -3.095125 1.138962 -0.248907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258474 0.000000 3 C 2.258486 1.382056 0.000000 4 H 1.099785 3.033499 3.033515 0.000000 5 H 1.097207 2.969360 2.969370 1.801094 0.000000 6 H 3.214570 1.080358 2.211524 3.827544 3.966465 7 H 3.214560 2.211512 1.080361 3.827519 3.966475 8 O 1.423780 2.259653 1.389104 2.071660 2.071460 9 O 1.423791 1.389088 2.259663 2.071669 2.071464 10 C 4.734106 2.838561 3.195419 5.713494 5.011469 11 C 4.734197 3.195418 2.838645 5.713587 5.011573 12 C 3.807327 3.009239 2.297967 4.815831 3.903203 13 C 3.506845 3.164489 2.839630 4.588167 3.242388 14 C 3.506689 2.839585 3.164372 4.588015 3.242212 15 C 3.807063 2.297797 3.009079 4.815565 3.902928 16 H 4.972105 2.800429 3.329543 5.829190 5.446460 17 H 5.718202 4.273383 3.888076 6.724173 5.883573 18 H 4.195493 3.742727 2.693385 5.094957 4.299812 19 H 3.624722 3.910178 3.441555 4.628553 3.101745 20 H 3.624418 3.441462 3.909988 4.628248 3.101381 21 H 4.195015 2.693066 3.742461 5.094455 4.299326 22 H 4.972148 3.329469 2.800467 5.829236 5.446522 23 H 5.718058 3.887975 4.273377 6.724029 5.883394 6 7 8 9 10 6 H 0.000000 7 H 2.694272 0.000000 8 O 3.252039 2.093636 0.000000 9 O 2.093628 3.252024 2.298363 0.000000 10 C 2.767691 3.443593 4.383373 3.953841 0.000000 11 C 3.443463 2.767874 3.953996 4.383376 1.557848 12 C 3.697449 2.512484 2.950867 3.871060 2.559108 13 C 3.978889 3.468377 3.111296 3.594958 2.921535 14 C 3.468316 3.978843 3.594796 3.111202 2.517348 15 C 2.512305 3.697394 3.870850 2.950600 1.514627 16 H 2.331937 3.429472 4.645383 4.023125 1.098285 17 H 4.491829 3.747905 4.909030 5.415524 2.179970 18 H 4.476945 2.622472 3.076563 4.549341 3.540840 19 H 4.840023 4.087792 3.278890 4.059607 4.008385 20 H 4.087723 4.839901 4.059310 3.278711 3.490591 21 H 2.622169 4.476796 4.548975 3.076056 2.219226 22 H 3.429276 2.332091 4.023247 4.645324 2.204963 23 H 3.747716 4.491983 5.415496 4.908820 1.098729 11 12 13 14 15 11 C 0.000000 12 C 1.514633 0.000000 13 C 2.517368 1.383476 0.000000 14 C 2.921549 2.401702 1.411123 0.000000 15 C 2.559101 2.731276 2.401696 1.383466 0.000000 16 H 2.204954 3.326157 3.846962 3.389351 2.157312 17 H 1.098727 2.128389 2.998766 3.493406 3.278040 18 H 2.219221 1.088808 2.136753 3.385455 3.812107 19 H 3.490607 2.146238 1.087456 2.167901 3.378465 20 H 4.008401 3.378465 2.167896 1.087457 2.146231 21 H 3.540832 3.812099 3.385446 2.136744 1.088807 22 H 1.098287 2.157303 3.389343 3.846926 3.326098 23 H 2.179971 3.277984 3.493308 2.998687 2.128378 16 17 18 19 20 16 H 0.000000 17 H 2.896706 0.000000 18 H 4.211626 2.590094 0.000000 19 H 4.926239 3.859232 2.460411 0.000000 20 H 4.291712 4.534969 4.270063 2.492499 0.000000 21 H 2.504132 4.222446 4.886591 4.270059 2.460402 22 H 2.346577 1.746765 2.504146 4.291707 4.926194 23 H 1.746768 2.275619 4.222375 4.534849 3.859167 21 22 23 21 H 0.000000 22 H 4.211550 0.000000 23 H 2.590148 2.896776 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473693 -0.000077 0.346685 2 6 0 0.743389 0.691096 -0.929650 3 6 0 0.743355 -0.690960 -0.929782 4 1 0 3.531459 -0.000059 0.045589 5 1 0 2.392566 -0.000178 1.440889 6 1 0 0.415839 1.347298 -1.722923 7 1 0 0.415857 -1.346974 -1.723236 8 8 0 1.823348 -1.149195 -0.185979 9 8 0 1.823370 1.149168 -0.185758 10 6 0 -2.082456 0.779125 -0.676112 11 6 0 -2.082592 -0.778723 -0.676349 12 6 0 -1.079932 -1.365674 0.295388 13 6 0 -0.771967 -0.705772 1.471693 14 6 0 -0.771800 0.705350 1.471859 15 6 0 -1.079623 1.365601 0.295724 16 1 0 -1.909334 1.173622 -1.686375 17 1 0 -3.081348 -1.137565 -0.391884 18 1 0 -0.935261 -2.443346 0.238856 19 1 0 -0.315515 -1.246616 2.297344 20 1 0 -0.315182 1.245883 2.297624 21 1 0 -0.934654 2.443245 0.239432 22 1 0 -1.909446 -1.172955 -1.686713 23 1 0 -3.081126 1.138055 -0.391447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282074 1.0116536 0.9431869 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1555701328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000223 0.008533 -0.000076 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149419 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491487 0.000002781 0.000081274 2 6 -0.000668990 0.001218078 0.000494353 3 6 -0.000655823 -0.001222521 0.000481559 4 1 0.000063192 0.000000414 -0.000240400 5 1 0.000191446 0.000000168 -0.000208635 6 1 0.000240354 -0.000254601 -0.000525378 7 1 0.000237654 0.000254247 -0.000520571 8 8 0.000616083 0.000157056 0.000093549 9 8 0.000630521 -0.000159988 0.000094470 10 6 -0.000504154 0.000108451 0.000202429 11 6 -0.000496763 -0.000110104 0.000201556 12 6 0.000530594 0.000008651 -0.000924206 13 6 -0.000394978 0.000454769 0.000585643 14 6 -0.000392172 -0.000459643 0.000597235 15 6 0.000531472 0.000000759 -0.000934108 16 1 0.000090689 -0.000018888 0.000022558 17 1 -0.000050246 -0.000022027 -0.000074502 18 1 -0.000217312 -0.000045586 0.000259251 19 1 -0.000030229 0.000000615 0.000052544 20 1 -0.000031594 -0.000000571 0.000052554 21 1 -0.000221765 0.000046573 0.000261694 22 1 0.000090111 0.000019959 0.000022521 23 1 -0.000049576 0.000021409 -0.000075390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222521 RMS 0.000398584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847312 RMS 0.000235362 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01429 0.01497 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03202 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07567 0.07931 0.08524 0.09197 0.09510 Eigenvalues --- 0.09513 0.10062 0.10657 0.10972 0.11803 Eigenvalues --- 0.11867 0.12688 0.14569 0.18643 0.19024 Eigenvalues --- 0.23548 0.25509 0.25892 0.26126 0.28657 Eigenvalues --- 0.29807 0.29980 0.30415 0.31515 0.31909 Eigenvalues --- 0.32087 0.32738 0.33967 0.35266 0.35275 Eigenvalues --- 0.35973 0.36064 0.37504 0.38797 0.39117 Eigenvalues --- 0.41550 0.41744 0.43860 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.56203 -0.56201 0.17473 -0.17461 -0.15439 D17 R5 D69 D78 D59 1 0.15430 0.12446 -0.11769 0.11764 0.11196 RFO step: Lambda0=7.170447081D-06 Lambda=-1.89370513D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397026 RMS(Int)= 0.00047530 Iteration 2 RMS(Cart)= 0.00056978 RMS(Int)= 0.00011885 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07829 0.00014 0.00000 0.00205 0.00205 2.08035 R2 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R3 2.69055 0.00008 0.00000 0.00005 0.00003 2.69059 R4 2.69057 0.00007 0.00000 -0.00011 -0.00012 2.69045 R5 2.61171 0.00085 0.00000 0.00048 0.00048 2.61219 R6 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R7 2.62500 0.00072 0.00000 0.00088 0.00089 2.62589 R8 4.34221 0.00051 0.00000 0.02031 0.02031 4.36251 R9 2.04159 0.00014 0.00000 0.00086 0.00086 2.04244 R10 2.62503 0.00071 0.00000 0.00061 0.00062 2.62564 R11 4.34253 0.00051 0.00000 0.02217 0.02217 4.36469 R12 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R13 2.86223 0.00019 0.00000 0.00068 0.00071 2.86293 R14 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R15 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R16 2.86224 0.00018 0.00000 0.00059 0.00062 2.86286 R17 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R18 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R19 2.61439 0.00050 0.00000 -0.00042 -0.00045 2.61395 R20 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R21 2.66664 -0.00030 0.00000 0.00074 0.00069 2.66733 R22 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R23 2.61437 0.00051 0.00000 -0.00029 -0.00031 2.61406 R24 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R25 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A3 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A4 1.91691 0.00009 0.00000 -0.00187 -0.00170 1.91521 A5 1.91691 0.00009 0.00000 -0.00173 -0.00157 1.91534 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22347 -0.00006 0.00000 -0.00620 -0.00614 2.21733 A8 1.90693 -0.00029 0.00000 0.00019 -0.00002 1.90691 A9 1.86876 -0.00012 0.00000 -0.00088 -0.00088 1.86789 A10 2.01379 0.00004 0.00000 0.00347 0.00357 2.01736 A11 1.54353 -0.00001 0.00000 0.00400 0.00397 1.54749 A12 1.80744 0.00079 0.00000 0.00161 0.00173 1.80917 A13 2.22345 -0.00006 0.00000 -0.00581 -0.00574 2.21770 A14 1.90690 -0.00029 0.00000 0.00038 0.00017 1.90706 A15 1.86877 -0.00012 0.00000 -0.00142 -0.00142 1.86735 A16 2.01377 0.00004 0.00000 0.00367 0.00378 2.01756 A17 1.54355 -0.00001 0.00000 0.00328 0.00324 1.54679 A18 1.80754 0.00078 0.00000 0.00151 0.00163 1.80917 A19 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 A20 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A21 1.96857 0.00000 0.00000 0.00042 0.00041 1.96898 A22 1.93806 0.00002 0.00000 -0.00107 -0.00106 1.93701 A23 1.90354 -0.00002 0.00000 0.00129 0.00128 1.90482 A24 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92356 A25 1.88501 0.00007 0.00000 0.00079 0.00079 1.88580 A26 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 A27 1.96857 0.00000 0.00000 0.00043 0.00041 1.96898 A28 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90479 A29 1.93808 0.00002 0.00000 -0.00104 -0.00103 1.93704 A30 1.88502 0.00006 0.00000 0.00086 0.00086 1.88588 A31 1.92489 -0.00007 0.00000 -0.00136 -0.00135 1.92354 A32 1.83822 0.00000 0.00000 -0.00006 -0.00006 1.83816 A33 1.64026 -0.00002 0.00000 -0.00120 -0.00124 1.63901 A34 1.70787 0.00034 0.00000 -0.00045 -0.00042 1.70745 A35 1.72896 -0.00002 0.00000 0.00564 0.00565 1.73461 A36 2.10367 -0.00012 0.00000 0.00035 0.00034 2.10401 A37 2.02440 0.00000 0.00000 -0.00021 -0.00017 2.02423 A38 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A39 2.06817 0.00000 0.00000 0.00071 0.00073 2.06890 A40 2.09643 0.00003 0.00000 0.00032 0.00031 2.09674 A41 2.09117 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A42 2.06817 -0.00001 0.00000 0.00058 0.00060 2.06877 A43 2.09116 -0.00003 0.00000 -0.00044 -0.00045 2.09072 A44 2.09643 0.00003 0.00000 0.00038 0.00037 2.09680 A45 1.64031 -0.00002 0.00000 -0.00079 -0.00083 1.63948 A46 1.70797 0.00034 0.00000 -0.00004 -0.00001 1.70796 A47 1.72878 -0.00001 0.00000 0.00572 0.00573 1.73451 A48 2.10366 -0.00013 0.00000 0.00011 0.00010 2.10376 A49 2.02441 0.00000 0.00000 -0.00027 -0.00024 2.02417 A50 2.07908 -0.00001 0.00000 -0.00179 -0.00182 2.07726 D1 -2.16385 0.00022 0.00000 0.06475 0.06484 -2.09901 D2 2.00450 0.00016 0.00000 0.06507 0.06497 2.06947 D3 -0.08187 0.00009 0.00000 0.06731 0.06730 -0.01457 D4 2.16384 -0.00022 0.00000 -0.06443 -0.06452 2.09932 D5 -2.00451 -0.00016 0.00000 -0.06465 -0.06456 -2.06907 D6 0.08186 -0.00009 0.00000 -0.06698 -0.06697 0.01489 D7 0.00012 0.00000 0.00000 -0.00099 -0.00098 -0.00087 D8 2.56550 -0.00058 0.00000 -0.00268 -0.00272 2.56279 D9 -1.77091 0.00014 0.00000 -0.00147 -0.00146 -1.77236 D10 -2.56540 0.00058 0.00000 0.00225 0.00228 -2.56312 D11 -0.00002 0.00000 0.00000 0.00055 0.00055 0.00053 D12 1.94676 0.00071 0.00000 0.00177 0.00181 1.94857 D13 1.77111 -0.00014 0.00000 0.00073 0.00072 1.77184 D14 -1.94669 -0.00071 0.00000 -0.00097 -0.00101 -1.94770 D15 0.00009 0.00000 0.00000 0.00025 0.00025 0.00034 D16 -0.05115 0.00006 0.00000 0.04152 0.04152 -0.00963 D17 -2.69322 0.00058 0.00000 0.04772 0.04778 -2.64544 D18 1.93570 0.00018 0.00000 0.04138 0.04136 1.97706 D19 -1.12907 -0.00003 0.00000 -0.00034 -0.00036 -1.12943 D20 0.99288 -0.00011 0.00000 -0.00040 -0.00044 0.99245 D21 3.10992 -0.00003 0.00000 -0.00080 -0.00086 3.10906 D22 1.11964 -0.00012 0.00000 -0.00566 -0.00563 1.11401 D23 -3.04159 -0.00020 0.00000 -0.00572 -0.00570 -3.04729 D24 -0.92455 -0.00012 0.00000 -0.00612 -0.00612 -0.93068 D25 3.13994 -0.00001 0.00000 -0.00092 -0.00077 3.13917 D26 -1.02129 -0.00009 0.00000 -0.00098 -0.00084 -1.02213 D27 1.09575 -0.00001 0.00000 -0.00139 -0.00126 1.09449 D28 0.05117 -0.00006 0.00000 -0.04239 -0.04239 0.00878 D29 2.69312 -0.00058 0.00000 -0.04719 -0.04724 2.64589 D30 -1.93572 -0.00019 0.00000 -0.04166 -0.04164 -1.97736 D31 1.12890 0.00003 0.00000 0.00001 0.00004 1.12894 D32 -0.99303 0.00011 0.00000 -0.00003 0.00001 -0.99302 D33 -3.11009 0.00003 0.00000 0.00044 0.00050 -3.10959 D34 -1.11979 0.00012 0.00000 0.00529 0.00526 -1.11453 D35 3.04146 0.00020 0.00000 0.00525 0.00523 3.04670 D36 0.92441 0.00012 0.00000 0.00572 0.00572 0.93013 D37 -3.14009 0.00001 0.00000 0.00053 0.00038 -3.13971 D38 1.02116 0.00009 0.00000 0.00049 0.00035 1.02151 D39 -1.09590 0.00001 0.00000 0.00097 0.00084 -1.09506 D40 0.00008 0.00000 0.00000 0.00072 0.00072 0.00080 D41 2.09438 0.00007 0.00000 0.00293 0.00292 2.09730 D42 -2.17071 0.00007 0.00000 0.00300 0.00300 -2.16772 D43 2.17088 -0.00007 0.00000 -0.00158 -0.00158 2.16930 D44 -2.01800 0.00000 0.00000 0.00063 0.00062 -2.01738 D45 0.00009 0.00000 0.00000 0.00070 0.00070 0.00079 D46 -2.09421 -0.00007 0.00000 -0.00142 -0.00142 -2.09563 D47 0.00009 0.00000 0.00000 0.00079 0.00079 0.00088 D48 2.01818 0.00000 0.00000 0.00086 0.00086 2.01904 D49 1.21489 0.00014 0.00000 0.00138 0.00140 1.21629 D50 -0.55747 -0.00022 0.00000 0.00190 0.00191 -0.55556 D51 2.99665 0.00011 0.00000 0.00737 0.00738 3.00403 D52 -0.96311 0.00016 0.00000 0.00352 0.00352 -0.95959 D53 -2.73547 -0.00020 0.00000 0.00403 0.00403 -2.73144 D54 0.81864 0.00014 0.00000 0.00951 0.00951 0.82815 D55 -2.96338 0.00016 0.00000 0.00379 0.00380 -2.95958 D56 1.54745 -0.00020 0.00000 0.00431 0.00431 1.55176 D57 -1.18162 0.00013 0.00000 0.00978 0.00978 -1.17184 D58 -1.21486 -0.00014 0.00000 -0.00192 -0.00194 -1.21680 D59 0.55735 0.00022 0.00000 -0.00312 -0.00313 0.55422 D60 -2.99679 -0.00011 0.00000 -0.00762 -0.00763 -3.00442 D61 2.96340 -0.00016 0.00000 -0.00434 -0.00434 2.95905 D62 -1.54758 0.00020 0.00000 -0.00554 -0.00554 -1.55311 D63 1.18147 -0.00013 0.00000 -0.01004 -0.01004 1.17143 D64 0.96314 -0.00016 0.00000 -0.00402 -0.00403 0.95911 D65 2.73535 0.00020 0.00000 -0.00522 -0.00522 2.73013 D66 -0.81878 -0.00014 0.00000 -0.00972 -0.00972 -0.82851 D67 1.14595 -0.00008 0.00000 0.00126 0.00122 1.14717 D68 -1.74583 -0.00005 0.00000 -0.00116 -0.00119 -1.74702 D69 -0.58826 -0.00023 0.00000 0.00287 0.00287 -0.58539 D70 2.80314 -0.00020 0.00000 0.00045 0.00047 2.80360 D71 2.97858 0.00011 0.00000 0.00714 0.00712 2.98570 D72 0.08680 0.00014 0.00000 0.00472 0.00471 0.09151 D73 0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00015 D74 -2.89252 0.00002 0.00000 -0.00255 -0.00254 -2.89506 D75 2.89257 -0.00002 0.00000 0.00237 0.00235 2.89492 D76 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D77 -1.14605 0.00008 0.00000 -0.00134 -0.00130 -1.14735 D78 0.58828 0.00023 0.00000 -0.00227 -0.00227 0.58602 D79 -2.97854 -0.00011 0.00000 -0.00754 -0.00752 -2.98606 D80 1.74571 0.00005 0.00000 0.00094 0.00096 1.74667 D81 -2.80314 0.00020 0.00000 0.00001 0.00000 -2.80315 D82 -0.08678 -0.00014 0.00000 -0.00527 -0.00526 -0.09204 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178992 0.001800 NO RMS Displacement 0.023928 0.001200 NO Predicted change in Energy=-9.485498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517683 -0.000580 0.222816 2 6 0 0.708505 0.691535 -0.941421 3 6 0 0.708483 -0.690776 -0.942400 4 1 0 3.540091 -0.000628 -0.185351 5 1 0 2.548722 -0.001203 1.319430 6 1 0 0.352369 1.343220 -1.726712 7 1 0 0.351752 -1.341644 -1.728067 8 8 0 1.815242 -1.149757 -0.238883 9 8 0 1.815819 1.149320 -0.237742 10 6 0 -2.114233 0.780206 -0.582348 11 6 0 -2.114743 -0.778019 -0.583762 12 6 0 -1.080093 -1.366626 0.353333 13 6 0 -0.729485 -0.706764 1.517381 14 6 0 -0.728691 0.704726 1.518348 15 6 0 -1.078425 1.366444 0.355016 16 1 0 -1.973396 1.174366 -1.597776 17 1 0 -3.103797 -1.138187 -0.268468 18 1 0 -0.943372 -2.445361 0.295925 19 1 0 -0.245454 -1.247822 2.327041 20 1 0 -0.244050 1.244159 2.328720 21 1 0 -0.940815 2.445150 0.299152 22 1 0 -1.973362 -1.170465 -1.599785 23 1 0 -3.102755 1.140478 -0.265541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259998 0.000000 3 C 2.259934 1.382311 0.000000 4 H 1.100872 3.011413 3.011217 0.000000 5 H 1.097053 2.996285 2.996308 1.801993 0.000000 6 H 3.208589 1.080838 2.208869 3.787254 3.988787 7 H 3.208684 2.209050 1.080814 3.787321 3.988821 8 O 1.423796 2.260261 1.389430 2.073275 2.070146 9 O 1.423726 1.389559 2.260241 2.073220 2.070177 10 C 4.765769 2.846866 3.203303 5.721773 5.096126 11 C 4.765957 3.202849 2.847251 5.721906 5.096419 12 C 3.850598 3.018525 2.309697 4.847910 3.995750 13 C 3.566327 3.173131 2.849303 4.650505 3.359113 14 C 3.565781 2.848888 3.173038 4.650011 3.358472 15 C 3.849444 2.308543 3.018026 4.846810 3.994590 16 H 4.986465 2.802949 3.331778 5.811548 5.508321 17 H 5.756435 4.281868 3.897158 6.741083 5.980394 18 H 4.238065 3.754975 2.709362 5.129306 4.383627 19 H 3.690298 3.918416 3.451020 4.711471 3.221298 20 H 3.689360 3.450591 3.918101 4.710602 3.220119 21 H 4.236582 2.708218 3.754419 5.127874 4.382063 22 H 4.985979 3.330600 2.802597 5.810964 5.508015 23 H 5.755851 3.896674 4.282192 6.740620 5.979528 6 7 8 9 10 6 H 0.000000 7 H 2.684865 0.000000 8 O 3.250934 2.096734 0.000000 9 O 2.096739 3.251071 2.299078 0.000000 10 C 2.776811 3.449058 4.391298 3.962361 0.000000 11 C 3.448569 2.776816 3.962564 4.391319 1.558225 12 C 3.704294 2.526466 2.963227 3.881450 2.560044 13 C 3.987103 3.479236 3.123514 3.606116 2.921895 14 C 3.479480 3.986752 3.605351 3.123466 2.517607 15 C 2.526124 3.703833 3.880372 2.962288 1.515000 16 H 2.335448 3.428352 4.647786 4.025974 1.098313 17 H 4.497659 3.756680 4.919141 5.425519 2.181281 18 H 4.485906 2.644254 3.094278 4.562857 3.542112 19 H 4.848073 4.099922 3.292423 4.071026 4.008712 20 H 4.100251 4.847564 4.069902 3.292230 3.491010 21 H 2.643993 4.485550 4.561654 3.092969 2.219458 22 H 3.426915 2.334933 4.025668 4.646983 2.204572 23 H 3.756861 4.498170 5.425180 4.918660 1.098790 11 12 13 14 15 11 C 0.000000 12 C 1.514960 0.000000 13 C 2.517702 1.383240 0.000000 14 C 2.922078 2.402340 1.411490 0.000000 15 C 2.560074 2.733071 2.402300 1.383303 0.000000 16 H 2.204543 3.325876 3.845799 3.388226 2.156678 17 H 1.098799 2.129366 3.002123 3.497166 3.280860 18 H 2.219457 1.088879 2.135515 3.385772 3.814654 19 H 3.491093 2.146220 1.087464 2.167936 3.378922 20 H 4.008896 3.378952 2.167952 1.087459 2.146309 21 H 3.542099 3.814704 3.385751 2.135535 1.088882 22 H 1.098319 2.156635 3.388064 3.845555 3.325367 23 H 2.181299 3.280204 3.496216 3.001386 2.129334 16 17 18 19 20 16 H 0.000000 17 H 2.897027 0.000000 18 H 4.213012 2.587407 0.000000 19 H 4.925136 3.862488 2.458988 0.000000 20 H 4.291023 4.538624 4.270113 2.491982 0.000000 21 H 2.505884 4.223860 4.890513 4.270118 2.459066 22 H 2.344832 1.746805 2.505984 4.290875 4.924843 23 H 1.746840 2.278668 4.223319 4.537580 3.861753 21 22 23 21 H 0.000000 22 H 4.212456 0.000000 23 H 2.587476 2.897619 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507201 -0.000219 0.326991 2 6 0 0.753087 0.691335 -0.918974 3 6 0 0.753249 -0.690976 -0.919528 4 1 0 3.547205 -0.000272 -0.033994 5 1 0 2.488059 -0.000506 1.423877 6 1 0 0.433168 1.342741 -1.719931 7 1 0 0.432886 -1.342124 -1.720486 8 8 0 1.826725 -1.149616 -0.165993 9 8 0 1.827016 1.149461 -0.165535 10 6 0 -2.083128 0.779789 -0.689388 11 6 0 -2.083415 -0.778436 -0.690344 12 6 0 -1.092641 -1.366639 0.293266 13 6 0 -0.795698 -0.706385 1.471927 14 6 0 -0.795092 0.705105 1.472494 15 6 0 -1.091329 1.366431 0.294182 16 1 0 -1.896043 1.173658 -1.697435 17 1 0 -3.085816 -1.138623 -0.420499 18 1 0 -0.953329 -2.445376 0.242502 19 1 0 -0.349145 -1.247142 2.303041 20 1 0 -0.348072 1.244840 2.304015 21 1 0 -0.951417 2.445136 0.244337 22 1 0 -1.895679 -1.171173 -1.698718 23 1 0 -3.085140 1.140044 -0.418229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294353 1.0021251 0.9342722 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8476385537 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000136 0.002195 0.000056 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277157 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012939 -0.000006395 0.000306119 2 6 0.000115134 -0.000198045 -0.000102364 3 6 0.000070556 0.000198774 -0.000074407 4 1 -0.000007801 -0.000000567 -0.000180849 5 1 0.000162832 0.000000355 -0.000376163 6 1 -0.000052738 0.000073016 0.000109012 7 1 -0.000045105 -0.000071438 0.000100748 8 8 -0.000041257 0.000159719 0.000187663 9 8 -0.000068798 -0.000155702 0.000189226 10 6 0.000077018 -0.000078857 -0.000037014 11 6 0.000062177 0.000080761 -0.000035383 12 6 -0.000044755 -0.000026986 0.000079526 13 6 -0.000113979 -0.000063554 -0.000089901 14 6 -0.000115132 0.000070837 -0.000108291 15 6 -0.000062498 0.000020078 0.000102393 16 1 -0.000024954 -0.000015354 0.000009427 17 1 0.000042684 0.000015224 0.000015960 18 1 -0.000000496 0.000011908 -0.000032460 19 1 0.000004747 -0.000015995 -0.000026583 20 1 0.000007044 0.000015840 -0.000027130 21 1 0.000005867 -0.000013628 -0.000036509 22 1 -0.000024504 0.000015199 0.000009992 23 1 0.000041018 -0.000015190 0.000016989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376163 RMS 0.000099816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371009 RMS 0.000069736 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11804 Eigenvalues --- 0.11869 0.12683 0.14568 0.18639 0.19001 Eigenvalues --- 0.23518 0.25508 0.25892 0.26095 0.28657 Eigenvalues --- 0.29782 0.29951 0.30414 0.31515 0.31908 Eigenvalues --- 0.32076 0.32720 0.33949 0.35265 0.35274 Eigenvalues --- 0.35973 0.36063 0.37482 0.38797 0.39114 Eigenvalues --- 0.41548 0.41729 0.43850 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56187 0.56170 -0.17451 0.17438 0.15275 D17 R5 D69 D78 D50 1 -0.15272 -0.12456 0.11765 -0.11763 0.11192 RFO step: Lambda0=2.261372868D-07 Lambda=-1.57228369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03963631 RMS(Int)= 0.00177311 Iteration 2 RMS(Cart)= 0.00213875 RMS(Int)= 0.00050248 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08035 0.00006 0.00000 0.00403 0.00403 2.08438 R2 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R3 2.69059 -0.00012 0.00000 -0.00334 -0.00341 2.68718 R4 2.69045 -0.00011 0.00000 -0.00210 -0.00221 2.68825 R5 2.61219 -0.00010 0.00000 0.00001 -0.00001 2.61218 R6 2.04249 -0.00002 0.00000 0.00036 0.00036 2.04285 R7 2.62589 0.00004 0.00000 -0.00106 -0.00106 2.62483 R8 4.36251 0.00003 0.00000 0.00583 0.00578 4.36830 R9 2.04244 -0.00002 0.00000 0.00075 0.00075 2.04319 R10 2.62564 0.00006 0.00000 0.00113 0.00120 2.62684 R11 4.36469 0.00002 0.00000 -0.01198 -0.01202 4.35268 R12 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R13 2.86293 -0.00006 0.00000 -0.00048 -0.00037 2.86257 R14 2.07551 -0.00002 0.00000 0.00013 0.00013 2.07564 R15 2.07641 -0.00004 0.00000 -0.00010 -0.00010 2.07631 R16 2.86286 -0.00005 0.00000 0.00020 0.00032 2.86318 R17 2.07643 -0.00004 0.00000 -0.00025 -0.00025 2.07618 R18 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R19 2.61395 -0.00014 0.00000 0.00050 0.00043 2.61437 R20 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R21 2.66733 0.00005 0.00000 -0.00021 -0.00037 2.66696 R22 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R23 2.61406 -0.00016 0.00000 -0.00051 -0.00059 2.61348 R24 2.05500 -0.00001 0.00000 -0.00030 -0.00030 2.05470 R25 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 A1 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92164 A2 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91826 A3 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A4 1.91521 0.00006 0.00000 -0.00140 -0.00069 1.91452 A5 1.91534 0.00006 0.00000 -0.00260 -0.00189 1.91345 A6 1.87945 -0.00010 0.00000 0.00052 -0.00220 1.87725 A7 2.21733 0.00009 0.00000 0.00246 0.00268 2.22001 A8 1.90691 -0.00005 0.00000 0.00001 -0.00092 1.90599 A9 1.86789 0.00000 0.00000 -0.00215 -0.00212 1.86576 A10 2.01736 -0.00004 0.00000 0.00494 0.00540 2.02275 A11 1.54749 -0.00014 0.00000 -0.00403 -0.00413 1.54336 A12 1.80917 0.00017 0.00000 -0.00702 -0.00649 1.80268 A13 2.21770 0.00008 0.00000 -0.00076 -0.00052 2.21719 A14 1.90706 -0.00006 0.00000 -0.00146 -0.00233 1.90473 A15 1.86735 0.00000 0.00000 0.00235 0.00236 1.86972 A16 2.01756 -0.00004 0.00000 0.00321 0.00369 2.02124 A17 1.54679 -0.00014 0.00000 0.00202 0.00191 1.54870 A18 1.80917 0.00018 0.00000 -0.00662 -0.00608 1.80309 A19 1.86560 0.00010 0.00000 0.00179 -0.00159 1.86401 A20 1.86562 0.00011 0.00000 0.00157 -0.00197 1.86366 A21 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A22 1.93701 -0.00001 0.00000 0.00009 0.00013 1.93714 A23 1.90482 0.00000 0.00000 0.00016 0.00015 1.90497 A24 1.92356 0.00002 0.00000 -0.00029 -0.00027 1.92328 A25 1.88580 -0.00003 0.00000 0.00040 0.00042 1.88622 A26 1.83823 0.00001 0.00000 -0.00039 -0.00040 1.83783 A27 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A28 1.90479 0.00000 0.00000 0.00046 0.00045 1.90524 A29 1.93704 -0.00001 0.00000 -0.00020 -0.00016 1.93688 A30 1.88588 -0.00002 0.00000 -0.00033 -0.00031 1.88557 A31 1.92354 0.00002 0.00000 -0.00013 -0.00012 1.92342 A32 1.83816 0.00001 0.00000 0.00022 0.00021 1.83837 A33 1.63901 -0.00007 0.00000 0.00411 0.00394 1.64296 A34 1.70745 0.00006 0.00000 -0.00089 -0.00077 1.70668 A35 1.73461 0.00000 0.00000 0.00155 0.00158 1.73619 A36 2.10401 -0.00002 0.00000 -0.00041 -0.00045 2.10356 A37 2.02423 0.00000 0.00000 -0.00117 -0.00103 2.02319 A38 2.07732 0.00002 0.00000 -0.00036 -0.00047 2.07685 A39 2.06890 0.00000 0.00000 -0.00073 -0.00065 2.06825 A40 2.09674 -0.00003 0.00000 0.00065 0.00061 2.09735 A41 2.09068 0.00002 0.00000 0.00062 0.00056 2.09124 A42 2.06877 0.00001 0.00000 0.00040 0.00048 2.06925 A43 2.09072 0.00002 0.00000 0.00033 0.00027 2.09099 A44 2.09680 -0.00003 0.00000 0.00014 0.00010 2.09690 A45 1.63948 -0.00007 0.00000 0.00026 0.00009 1.63957 A46 1.70796 0.00006 0.00000 -0.00504 -0.00492 1.70303 A47 1.73451 0.00000 0.00000 0.00181 0.00184 1.73636 A48 2.10376 -0.00002 0.00000 0.00179 0.00175 2.10550 A49 2.02417 0.00000 0.00000 -0.00065 -0.00050 2.02367 A50 2.07726 0.00002 0.00000 0.00019 0.00008 2.07734 D1 -2.09901 0.00019 0.00000 0.13296 0.13335 -1.96566 D2 2.06947 0.00016 0.00000 0.13333 0.13290 2.20237 D3 -0.01457 0.00010 0.00000 0.13695 0.13685 0.12228 D4 2.09932 -0.00019 0.00000 -0.13571 -0.13610 1.96322 D5 -2.06907 -0.00016 0.00000 -0.13688 -0.13645 -2.20552 D6 0.01489 -0.00011 0.00000 -0.13973 -0.13964 -0.12475 D7 -0.00087 0.00000 0.00000 0.00766 0.00766 0.00679 D8 2.56279 -0.00003 0.00000 0.01054 0.01033 2.57311 D9 -1.77236 0.00015 0.00000 0.00335 0.00337 -1.76899 D10 -2.56312 0.00003 0.00000 -0.00756 -0.00737 -2.57049 D11 0.00053 -0.00001 0.00000 -0.00469 -0.00470 -0.00417 D12 1.94857 0.00017 0.00000 -0.01187 -0.01165 1.93692 D13 1.77184 -0.00014 0.00000 0.00163 0.00161 1.77344 D14 -1.94770 -0.00018 0.00000 0.00451 0.00428 -1.94342 D15 0.00034 0.00000 0.00000 -0.00268 -0.00267 -0.00234 D16 -0.00963 0.00007 0.00000 0.09017 0.09005 0.08042 D17 -2.64544 0.00005 0.00000 0.07756 0.07762 -2.56782 D18 1.97706 0.00013 0.00000 0.08428 0.08410 2.06116 D19 -1.12943 -0.00001 0.00000 0.00274 0.00263 -1.12681 D20 0.99245 -0.00003 0.00000 0.00379 0.00362 0.99607 D21 3.10906 0.00000 0.00000 0.00306 0.00282 3.11189 D22 1.11401 0.00003 0.00000 0.00340 0.00351 1.11752 D23 -3.04729 0.00001 0.00000 0.00444 0.00451 -3.04279 D24 -0.93068 0.00004 0.00000 0.00372 0.00371 -0.92697 D25 3.13917 -0.00003 0.00000 0.00681 0.00745 -3.13656 D26 -1.02213 -0.00005 0.00000 0.00786 0.00845 -1.01369 D27 1.09449 -0.00002 0.00000 0.00713 0.00765 1.10213 D28 0.00878 -0.00006 0.00000 -0.08275 -0.08266 -0.07388 D29 2.64589 -0.00005 0.00000 -0.08148 -0.08159 2.56430 D30 -1.97736 -0.00013 0.00000 -0.08158 -0.08142 -2.05879 D31 1.12894 0.00001 0.00000 0.00106 0.00116 1.13010 D32 -0.99302 0.00003 0.00000 0.00079 0.00095 -0.99207 D33 -3.10959 0.00000 0.00000 0.00101 0.00124 -3.10835 D34 -1.11453 -0.00003 0.00000 0.00061 0.00049 -1.11404 D35 3.04670 -0.00001 0.00000 0.00035 0.00028 3.04698 D36 0.93013 -0.00004 0.00000 0.00057 0.00057 0.93070 D37 -3.13971 0.00002 0.00000 -0.00262 -0.00324 3.14023 D38 1.02151 0.00005 0.00000 -0.00289 -0.00345 1.01806 D39 -1.09506 0.00001 0.00000 -0.00267 -0.00316 -1.09822 D40 0.00080 0.00000 0.00000 -0.00661 -0.00661 -0.00581 D41 2.09730 -0.00002 0.00000 -0.00670 -0.00672 2.09058 D42 -2.16772 -0.00003 0.00000 -0.00628 -0.00630 -2.17401 D43 2.16930 0.00003 0.00000 -0.00691 -0.00689 2.16241 D44 -2.01738 0.00000 0.00000 -0.00700 -0.00701 -2.02439 D45 0.00079 0.00000 0.00000 -0.00658 -0.00658 -0.00579 D46 -2.09563 0.00002 0.00000 -0.00723 -0.00721 -2.10284 D47 0.00088 0.00000 0.00000 -0.00733 -0.00733 -0.00645 D48 2.01904 0.00000 0.00000 -0.00691 -0.00690 2.01214 D49 1.21629 0.00003 0.00000 0.00106 0.00112 1.21741 D50 -0.55556 0.00000 0.00000 0.00650 0.00653 -0.54904 D51 3.00403 -0.00001 0.00000 0.00312 0.00316 3.00719 D52 -0.95959 0.00002 0.00000 0.00116 0.00119 -0.95840 D53 -2.73144 -0.00001 0.00000 0.00659 0.00659 -2.72485 D54 0.82815 -0.00002 0.00000 0.00321 0.00322 0.83138 D55 -2.95958 0.00002 0.00000 0.00155 0.00157 -2.95801 D56 1.55176 -0.00001 0.00000 0.00698 0.00698 1.55873 D57 -1.17184 -0.00002 0.00000 0.00361 0.00361 -1.16823 D58 -1.21680 -0.00002 0.00000 0.00336 0.00329 -1.21351 D59 0.55422 0.00000 0.00000 0.00476 0.00473 0.55895 D60 -3.00442 0.00001 0.00000 -0.00030 -0.00033 -3.00475 D61 2.95905 -0.00001 0.00000 0.00300 0.00297 2.96202 D62 -1.55311 0.00001 0.00000 0.00440 0.00441 -1.54871 D63 1.17143 0.00002 0.00000 -0.00065 -0.00065 1.17078 D64 0.95911 -0.00002 0.00000 0.00299 0.00296 0.96207 D65 2.73013 0.00001 0.00000 0.00439 0.00439 2.73453 D66 -0.82851 0.00002 0.00000 -0.00066 -0.00067 -0.82917 D67 1.14717 -0.00004 0.00000 0.00244 0.00230 1.14947 D68 -1.74702 -0.00003 0.00000 -0.00006 -0.00014 -1.74716 D69 -0.58539 0.00000 0.00000 -0.00178 -0.00179 -0.58718 D70 2.80360 0.00002 0.00000 -0.00427 -0.00423 2.79937 D71 2.98570 0.00000 0.00000 0.00362 0.00356 2.98926 D72 0.09151 0.00001 0.00000 0.00112 0.00111 0.09262 D73 -0.00015 0.00000 0.00000 0.00147 0.00147 0.00132 D74 -2.89506 0.00002 0.00000 -0.00250 -0.00245 -2.89751 D75 2.89492 -0.00002 0.00000 0.00396 0.00391 2.89884 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 -1.14735 0.00004 0.00000 -0.00136 -0.00122 -1.14857 D78 0.58602 0.00000 0.00000 -0.00376 -0.00375 0.58226 D79 -2.98606 0.00000 0.00000 -0.00047 -0.00040 -2.98646 D80 1.74667 0.00003 0.00000 0.00265 0.00275 1.74942 D81 -2.80315 -0.00002 0.00000 0.00025 0.00021 -2.80294 D82 -0.09204 -0.00001 0.00000 0.00355 0.00356 -0.08848 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301909 0.001800 NO RMS Displacement 0.039521 0.001200 NO Predicted change in Energy=-9.067109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554399 -0.003359 0.196961 2 6 0 0.714164 0.691961 -0.909357 3 6 0 0.710818 -0.690338 -0.910400 4 1 0 3.526610 -0.002709 -0.324022 5 1 0 2.708485 -0.005397 1.281784 6 1 0 0.368996 1.346943 -1.697065 7 1 0 0.367063 -1.340132 -1.703252 8 8 0 1.802522 -1.149143 -0.182415 9 8 0 1.803723 1.145684 -0.177019 10 6 0 -2.116518 0.779737 -0.594790 11 6 0 -2.116943 -0.778173 -0.593749 12 6 0 -1.091691 -1.365238 0.354843 13 6 0 -0.757401 -0.705644 1.524100 14 6 0 -0.759338 0.705650 1.525356 15 6 0 -1.096690 1.367392 0.358755 16 1 0 -1.958418 1.172462 -1.608308 17 1 0 -3.108819 -1.138326 -0.287902 18 1 0 -0.955312 -2.444209 0.299973 19 1 0 -0.285170 -1.246386 2.340640 20 1 0 -0.288500 1.246007 2.343001 21 1 0 -0.960758 2.446462 0.305254 22 1 0 -1.964921 -1.172055 -1.607695 23 1 0 -3.110304 1.140584 -0.295785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256961 0.000000 3 C 2.257649 1.382304 0.000000 4 H 1.103005 2.955510 2.957256 0.000000 5 H 1.095713 3.043800 3.043927 1.802207 0.000000 6 H 3.191651 1.081030 2.210474 3.698288 4.021887 7 H 3.190957 2.209106 1.081209 3.697799 4.021717 8 O 1.421994 2.258901 1.390066 2.075294 2.067076 9 O 1.422559 1.389000 2.259041 2.075755 2.066806 10 C 4.801830 2.849460 3.202274 5.703546 5.236279 11 C 4.800729 3.205632 2.846790 5.702964 5.234459 12 C 3.895332 3.015192 2.303339 4.862721 4.141223 13 C 3.636279 3.168677 2.843008 4.718308 3.544211 14 C 3.639805 2.845913 3.169077 4.721369 3.548339 15 C 3.903279 2.311603 3.018624 4.870141 4.149204 16 H 5.000706 2.803945 3.328951 5.754646 5.614264 17 H 5.796143 4.283848 3.895872 6.732002 6.130943 18 H 4.276263 3.753025 2.705005 5.141781 4.509452 19 H 3.768770 3.913865 3.445351 4.814231 3.409281 20 H 3.774716 3.448207 3.915698 4.819478 3.416740 21 H 4.285986 2.712733 3.756527 5.150816 4.519797 22 H 5.004687 3.337624 2.806751 5.759523 5.617019 23 H 5.800022 3.899268 4.281472 6.734727 6.136799 6 7 8 9 10 6 H 0.000000 7 H 2.687082 0.000000 8 O 3.252631 2.099991 0.000000 9 O 2.099878 3.251562 2.294834 0.000000 10 C 2.777502 3.448290 4.387426 3.959386 0.000000 11 C 3.451568 2.777963 3.958412 4.387085 1.557911 12 C 3.701332 2.522766 2.951578 3.869241 2.559882 13 C 3.982184 3.476031 3.108391 3.588952 2.922884 14 C 3.473960 3.984709 3.594421 3.108214 2.518422 15 C 2.524886 3.704744 3.877015 2.957804 1.514805 16 H 2.335632 3.424909 4.644103 4.025296 1.098384 17 H 4.500833 3.758416 4.912485 5.418677 2.181240 18 H 4.484951 2.642077 3.084727 4.552705 3.541586 19 H 4.843176 4.097225 3.276235 4.052663 4.009459 20 H 4.094463 4.846652 4.060400 3.276883 3.491372 21 H 2.643194 4.487259 4.560912 3.093051 2.218971 22 H 3.435187 2.339985 4.028098 4.649885 2.204190 23 H 3.756554 4.497443 5.421399 4.915464 1.098738 11 12 13 14 15 11 C 0.000000 12 C 1.515128 0.000000 13 C 2.517717 1.383465 0.000000 14 C 2.921546 2.401903 1.411295 0.000000 15 C 2.559615 2.732638 2.402212 1.382993 0.000000 16 H 2.204413 3.323417 3.844698 3.387560 2.156365 17 H 1.098667 2.129181 2.999954 3.494025 3.278025 18 H 2.218964 1.088939 2.135477 3.385495 3.814675 19 H 3.490738 2.146623 1.087264 2.167940 3.379093 20 H 4.008118 3.378830 2.167812 1.087298 2.145959 21 H 3.541645 3.814271 3.385663 2.135333 1.088914 22 H 1.098336 2.156712 3.388773 3.846455 3.327092 23 H 2.181096 3.282874 3.500956 3.005456 2.129437 16 17 18 19 20 16 H 0.000000 17 H 2.899420 0.000000 18 H 4.210471 2.586217 0.000000 19 H 4.923898 3.859261 2.459307 0.000000 20 H 4.290324 4.534412 4.270398 2.492397 0.000000 21 H 2.506018 4.220984 4.890677 4.270403 2.458747 22 H 2.344526 1.746853 2.505371 4.291438 4.925994 23 H 1.746590 2.278925 4.224886 4.541998 3.864826 21 22 23 21 H 0.000000 22 H 4.214426 0.000000 23 H 2.585945 2.895050 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552326 0.001443 0.276055 2 6 0 0.756695 0.689981 -0.905257 3 6 0 0.755378 -0.692318 -0.901508 4 1 0 3.544545 0.001801 -0.205732 5 1 0 2.663014 0.003447 1.366161 6 1 0 0.442286 1.341654 -1.708435 7 1 0 0.444460 -1.345425 -1.705121 8 8 0 1.817829 -1.146848 -0.128926 9 8 0 1.815517 1.147983 -0.131662 10 6 0 -2.084407 0.774393 -0.704167 11 6 0 -2.082636 -0.783503 -0.697594 12 6 0 -1.095200 -1.365624 0.293225 13 6 0 -0.808771 -0.701412 1.472528 14 6 0 -0.812783 0.709872 1.468678 15 6 0 -1.104277 1.366992 0.287198 16 1 0 -1.886563 1.163814 -1.711965 17 1 0 -3.085404 -1.144147 -0.430273 18 1 0 -0.955191 -2.444564 0.247683 19 1 0 -0.368714 -1.238545 2.309176 20 1 0 -0.375716 1.253833 2.302523 21 1 0 -0.967868 2.446081 0.235319 22 1 0 -1.889718 -1.180694 -1.703259 23 1 0 -3.089847 1.134717 -0.446329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400222 0.9974895 0.9283873 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5648096870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001549 0.000522 -0.000596 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424199 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050783 0.000079311 0.000167842 2 6 -0.000340765 0.000041871 -0.000490265 3 6 0.000090872 -0.000051091 -0.000692601 4 1 -0.000223406 0.000014265 -0.000314347 5 1 -0.000088946 -0.000011690 -0.000218115 6 1 -0.000163827 -0.000026498 0.000049006 7 1 -0.000225161 0.000008421 0.000113119 8 8 0.000027409 -0.000502874 0.000795868 9 8 0.000340913 0.000436758 0.000785325 10 6 0.000141401 -0.000083228 -0.000062363 11 6 0.000271674 0.000062652 -0.000072191 12 6 -0.000095157 -0.000020375 0.000224343 13 6 -0.000093623 -0.000210180 -0.000211790 14 6 -0.000121309 0.000161081 -0.000059042 15 6 0.000061162 0.000083096 0.000054529 16 1 0.000009482 -0.000022451 0.000008667 17 1 -0.000001184 -0.000022698 0.000035796 18 1 0.000065673 0.000019499 -0.000030823 19 1 0.000145443 0.000006283 -0.000064876 20 1 0.000123944 -0.000002576 -0.000059244 21 1 0.000004629 -0.000005373 0.000007276 22 1 0.000006695 0.000021176 0.000002896 23 1 0.000013300 0.000024620 0.000030989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795868 RMS 0.000221278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530405 RMS 0.000108670 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00012 0.00026 0.00192 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07547 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09507 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11873 0.12666 0.14567 0.18627 0.18991 Eigenvalues --- 0.23389 0.25506 0.25891 0.25957 0.28656 Eigenvalues --- 0.29608 0.29902 0.30414 0.31514 0.31907 Eigenvalues --- 0.32032 0.32719 0.33946 0.35265 0.35274 Eigenvalues --- 0.35973 0.36063 0.37398 0.38796 0.39101 Eigenvalues --- 0.41545 0.41668 0.43848 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56173 -0.56163 -0.17487 0.17480 -0.15255 D17 R5 D78 D69 D50 1 0.15222 0.12432 0.11773 -0.11765 -0.11203 RFO step: Lambda0=3.401655069D-09 Lambda=-4.82845402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06049054 RMS(Int)= 0.02706414 Iteration 2 RMS(Cart)= 0.03638257 RMS(Int)= 0.00372091 Iteration 3 RMS(Cart)= 0.00186059 RMS(Int)= 0.00332195 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00332195 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00332195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08438 -0.00005 0.00000 0.00872 0.00872 2.09310 R2 2.07060 -0.00023 0.00000 -0.00673 -0.00673 2.06387 R3 2.68718 0.00012 0.00000 -0.00008 -0.00113 2.68605 R4 2.68825 0.00001 0.00000 -0.00910 -0.00926 2.67899 R5 2.61218 0.00021 0.00000 0.00164 0.00124 2.61342 R6 2.04285 0.00000 0.00000 0.00249 0.00249 2.04534 R7 2.62483 0.00053 0.00000 0.01458 0.01538 2.64021 R8 4.36830 -0.00028 0.00000 -0.07755 -0.07781 4.29049 R9 2.04319 -0.00002 0.00000 -0.00011 -0.00011 2.04307 R10 2.62684 0.00035 0.00000 -0.00116 -0.00147 2.62538 R11 4.35268 -0.00028 0.00000 0.03925 0.03883 4.39151 R12 2.94403 0.00002 0.00000 -0.00045 0.00147 2.94550 R13 2.86257 -0.00007 0.00000 0.00161 0.00239 2.86495 R14 2.07564 -0.00001 0.00000 -0.00005 -0.00005 2.07559 R15 2.07631 0.00000 0.00000 -0.00045 -0.00045 2.07586 R16 2.86318 -0.00012 0.00000 -0.00311 -0.00239 2.86078 R17 2.07618 0.00002 0.00000 0.00068 0.00068 2.07686 R18 2.07555 -0.00001 0.00000 0.00038 0.00038 2.07594 R19 2.61437 -0.00021 0.00000 -0.00471 -0.00507 2.60930 R20 2.05780 -0.00001 0.00000 -0.00010 -0.00010 2.05769 R21 2.66696 0.00019 0.00000 -0.00036 -0.00114 2.66582 R22 2.05463 0.00001 0.00000 -0.00051 -0.00051 2.05412 R23 2.61348 -0.00010 0.00000 0.00246 0.00208 2.61556 R24 2.05470 0.00001 0.00000 -0.00105 -0.00105 2.05365 R25 2.05775 -0.00001 0.00000 0.00035 0.00035 2.05810 A1 1.92164 0.00022 0.00000 0.00746 0.00719 1.92883 A2 1.91826 -0.00017 0.00000 0.00500 0.00896 1.92722 A3 1.91822 -0.00018 0.00000 0.00515 0.00904 1.92725 A4 1.91452 -0.00014 0.00000 -0.00991 -0.00479 1.90973 A5 1.91345 -0.00014 0.00000 -0.00118 0.00392 1.91737 A6 1.87725 0.00041 0.00000 -0.00691 -0.02530 1.85195 A7 2.22001 -0.00002 0.00000 -0.00713 -0.00615 2.21386 A8 1.90599 0.00003 0.00000 -0.01025 -0.01580 1.89019 A9 1.86576 0.00002 0.00000 0.01605 0.01607 1.88183 A10 2.02275 0.00006 0.00000 0.01122 0.01423 2.03699 A11 1.54336 -0.00001 0.00000 0.01775 0.01735 1.56071 A12 1.80268 -0.00016 0.00000 -0.02487 -0.02077 1.78191 A13 2.21719 0.00000 0.00000 0.01456 0.01518 2.23237 A14 1.90473 0.00008 0.00000 0.00047 -0.00633 1.89840 A15 1.86972 0.00000 0.00000 -0.01415 -0.01382 1.85590 A16 2.02124 0.00005 0.00000 0.02300 0.02542 2.04666 A17 1.54870 -0.00003 0.00000 -0.02180 -0.02193 1.52677 A18 1.80309 -0.00022 0.00000 -0.03176 -0.02818 1.77491 A19 1.86401 -0.00026 0.00000 -0.01893 -0.04228 1.82173 A20 1.86366 -0.00028 0.00000 -0.01603 -0.03714 1.82652 A21 1.96894 0.00002 0.00000 -0.00030 -0.00061 1.96832 A22 1.93714 0.00000 0.00000 -0.00107 -0.00084 1.93630 A23 1.90497 0.00000 0.00000 0.00190 0.00185 1.90682 A24 1.92328 0.00000 0.00000 -0.00113 -0.00102 1.92226 A25 1.88622 -0.00003 0.00000 -0.00096 -0.00088 1.88534 A26 1.83783 0.00001 0.00000 0.00175 0.00170 1.83953 A27 1.96893 0.00005 0.00000 0.00009 -0.00030 1.96863 A28 1.90524 -0.00001 0.00000 -0.00045 -0.00048 1.90476 A29 1.93688 -0.00001 0.00000 0.00070 0.00095 1.93783 A30 1.88557 -0.00005 0.00000 0.00226 0.00239 1.88796 A31 1.92342 0.00000 0.00000 -0.00092 -0.00081 1.92261 A32 1.83837 0.00002 0.00000 -0.00174 -0.00180 1.83657 A33 1.64296 -0.00005 0.00000 -0.00528 -0.00631 1.63665 A34 1.70668 -0.00003 0.00000 -0.02377 -0.02303 1.68365 A35 1.73619 -0.00002 0.00000 -0.00014 0.00014 1.73633 A36 2.10356 0.00000 0.00000 0.00919 0.00864 2.11220 A37 2.02319 0.00003 0.00000 0.00203 0.00290 2.02610 A38 2.07685 0.00001 0.00000 0.00140 0.00060 2.07745 A39 2.06825 0.00003 0.00000 0.00357 0.00412 2.07237 A40 2.09735 -0.00004 0.00000 -0.00148 -0.00174 2.09561 A41 2.09124 0.00000 0.00000 -0.00148 -0.00184 2.08940 A42 2.06925 0.00000 0.00000 -0.00374 -0.00324 2.06601 A43 2.09099 0.00002 0.00000 0.00048 0.00014 2.09113 A44 2.09690 -0.00003 0.00000 0.00128 0.00103 2.09793 A45 1.63957 -0.00005 0.00000 0.01656 0.01555 1.65513 A46 1.70303 -0.00004 0.00000 0.00266 0.00339 1.70643 A47 1.73636 0.00002 0.00000 0.00142 0.00164 1.73800 A48 2.10550 -0.00002 0.00000 -0.00321 -0.00368 2.10183 A49 2.02367 0.00004 0.00000 -0.00248 -0.00161 2.02206 A50 2.07734 0.00001 0.00000 -0.00280 -0.00341 2.07393 D1 -1.96566 0.00023 0.00000 0.35400 0.35635 -1.60931 D2 2.20237 0.00016 0.00000 0.34790 0.34477 2.54714 D3 0.12228 0.00016 0.00000 0.35894 0.35716 0.47944 D4 1.96322 -0.00019 0.00000 -0.33574 -0.33819 1.62503 D5 -2.20552 -0.00012 0.00000 -0.32397 -0.32081 -2.52633 D6 -0.12475 -0.00013 0.00000 -0.34059 -0.33895 -0.46370 D7 0.00679 -0.00004 0.00000 -0.05487 -0.05478 -0.04799 D8 2.57311 0.00021 0.00000 0.02273 0.02101 2.59413 D9 -1.76899 0.00000 0.00000 -0.02074 -0.02070 -1.78969 D10 -2.57049 -0.00021 0.00000 -0.04659 -0.04448 -2.61497 D11 -0.00417 0.00005 0.00000 0.03101 0.03131 0.02714 D12 1.93692 -0.00017 0.00000 -0.01246 -0.01041 1.92651 D13 1.77344 -0.00004 0.00000 -0.02103 -0.02097 1.75247 D14 -1.94342 0.00021 0.00000 0.05656 0.05482 -1.88860 D15 -0.00234 -0.00001 0.00000 0.01310 0.01310 0.01077 D16 0.08042 0.00003 0.00000 0.19360 0.19094 0.27136 D17 -2.56782 -0.00008 0.00000 0.20647 0.20613 -2.36169 D18 2.06116 -0.00001 0.00000 0.19563 0.19310 2.25426 D19 -1.12681 0.00003 0.00000 -0.00714 -0.00784 -1.13464 D20 0.99607 -0.00001 0.00000 -0.00670 -0.00782 0.98825 D21 3.11189 0.00000 0.00000 -0.00853 -0.01002 3.10187 D22 1.11752 0.00001 0.00000 -0.00490 -0.00410 1.11342 D23 -3.04279 -0.00003 0.00000 -0.00446 -0.00408 -3.04687 D24 -0.92697 -0.00003 0.00000 -0.00629 -0.00628 -0.93325 D25 -3.13656 0.00006 0.00000 0.00896 0.01284 -3.12373 D26 -1.01369 0.00002 0.00000 0.00941 0.01286 -1.00083 D27 1.10213 0.00002 0.00000 0.00758 0.01066 1.11279 D28 -0.07388 -0.00011 0.00000 -0.24240 -0.23915 -0.31303 D29 2.56430 0.00010 0.00000 -0.17657 -0.17487 2.38943 D30 -2.05879 -0.00003 0.00000 -0.21119 -0.20803 -2.26681 D31 1.13010 -0.00001 0.00000 -0.01152 -0.01078 1.11933 D32 -0.99207 0.00000 0.00000 -0.01583 -0.01475 -1.00682 D33 -3.10835 0.00001 0.00000 -0.01064 -0.00918 -3.11753 D34 -1.11404 0.00000 0.00000 -0.01580 -0.01630 -1.13034 D35 3.04698 0.00001 0.00000 -0.02010 -0.02027 3.02670 D36 0.93070 0.00002 0.00000 -0.01492 -0.01471 0.91599 D37 3.14023 -0.00003 0.00000 -0.03109 -0.03522 3.10501 D38 1.01806 -0.00001 0.00000 -0.03539 -0.03919 0.97886 D39 -1.09822 -0.00001 0.00000 -0.03021 -0.03363 -1.13185 D40 -0.00581 0.00001 0.00000 0.03268 0.03265 0.02684 D41 2.09058 -0.00002 0.00000 0.03527 0.03514 2.12572 D42 -2.17401 -0.00002 0.00000 0.03329 0.03321 -2.14080 D43 2.16241 0.00002 0.00000 0.03015 0.03020 2.19261 D44 -2.02439 -0.00001 0.00000 0.03274 0.03269 -1.99169 D45 -0.00579 0.00000 0.00000 0.03076 0.03077 0.02497 D46 -2.10284 0.00004 0.00000 0.03278 0.03288 -2.06996 D47 -0.00645 0.00000 0.00000 0.03538 0.03537 0.02892 D48 2.01214 0.00001 0.00000 0.03339 0.03345 2.04559 D49 1.21741 -0.00001 0.00000 -0.01162 -0.01132 1.20609 D50 -0.54904 0.00008 0.00000 -0.02437 -0.02419 -0.57323 D51 3.00719 -0.00001 0.00000 -0.00195 -0.00175 3.00543 D52 -0.95840 -0.00002 0.00000 -0.00914 -0.00899 -0.96739 D53 -2.72485 0.00007 0.00000 -0.02189 -0.02186 -2.74671 D54 0.83138 -0.00002 0.00000 0.00053 0.00057 0.83195 D55 -2.95801 -0.00001 0.00000 -0.01008 -0.00999 -2.96799 D56 1.55873 0.00007 0.00000 -0.02284 -0.02286 1.53588 D57 -1.16823 -0.00001 0.00000 -0.00042 -0.00042 -1.16865 D58 -1.21351 -0.00002 0.00000 -0.00428 -0.00451 -1.21802 D59 0.55895 -0.00009 0.00000 -0.03373 -0.03397 0.52498 D60 -3.00475 0.00003 0.00000 -0.00179 -0.00194 -3.00669 D61 2.96202 0.00000 0.00000 -0.00531 -0.00536 2.95667 D62 -1.54871 -0.00007 0.00000 -0.03476 -0.03481 -1.58352 D63 1.17078 0.00004 0.00000 -0.00281 -0.00279 1.16799 D64 0.96207 0.00000 0.00000 -0.00401 -0.00411 0.95796 D65 2.73453 -0.00007 0.00000 -0.03345 -0.03356 2.70096 D66 -0.82917 0.00004 0.00000 -0.00151 -0.00154 -0.83071 D67 1.14947 0.00002 0.00000 0.00390 0.00286 1.15233 D68 -1.74716 0.00006 0.00000 0.00131 0.00060 -1.74656 D69 -0.58718 0.00010 0.00000 0.02273 0.02276 -0.56442 D70 2.79937 0.00014 0.00000 0.02014 0.02051 2.81988 D71 2.98926 -0.00002 0.00000 -0.01041 -0.01080 2.97845 D72 0.09262 0.00002 0.00000 -0.01300 -0.01306 0.07957 D73 0.00132 -0.00002 0.00000 -0.01282 -0.01281 -0.01149 D74 -2.89751 0.00004 0.00000 -0.00392 -0.00362 -2.90113 D75 2.89884 -0.00006 0.00000 -0.01024 -0.01055 2.88829 D76 0.00001 0.00000 0.00000 -0.00134 -0.00136 -0.00135 D77 -1.14857 0.00001 0.00000 -0.00778 -0.00688 -1.15545 D78 0.58226 -0.00008 0.00000 0.01276 0.01278 0.59505 D79 -2.98646 0.00001 0.00000 -0.01027 -0.00989 -2.99635 D80 1.74942 -0.00004 0.00000 -0.01682 -0.01624 1.73318 D81 -2.80294 -0.00013 0.00000 0.00372 0.00343 -2.79951 D82 -0.08848 -0.00004 0.00000 -0.01931 -0.01925 -0.10773 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.637629 0.001800 NO RMS Displacement 0.093570 0.001200 NO Predicted change in Energy=-4.808967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606301 0.011732 0.135980 2 6 0 0.715259 0.692650 -0.825301 3 6 0 0.733690 -0.690183 -0.829317 4 1 0 3.399706 0.007086 -0.636880 5 1 0 3.045904 0.013879 1.135752 6 1 0 0.411015 1.340047 -1.637573 7 1 0 0.413296 -1.356438 -1.618198 8 8 0 1.766477 -1.125882 -0.008557 9 8 0 1.767001 1.143064 -0.023453 10 6 0 -2.110055 0.780764 -0.617927 11 6 0 -2.113510 -0.777899 -0.626864 12 6 0 -1.138307 -1.372272 0.366855 13 6 0 -0.823986 -0.711356 1.537734 14 6 0 -0.812462 0.699291 1.538257 15 6 0 -1.104256 1.359881 0.357499 16 1 0 -1.931570 1.178733 -1.625968 17 1 0 -3.121133 -1.137368 -0.375187 18 1 0 -1.000561 -2.451201 0.315780 19 1 0 -0.375943 -1.254128 2.366111 20 1 0 -0.357275 1.235574 2.366638 21 1 0 -0.964791 2.439019 0.311209 22 1 0 -1.911681 -1.166788 -1.634245 23 1 0 -3.107122 1.143566 -0.333439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227948 0.000000 3 C 2.220620 1.382962 0.000000 4 H 1.107621 2.777005 2.762401 0.000000 5 H 1.092154 3.120635 3.115049 1.807608 0.000000 6 H 3.119165 1.082346 2.208898 3.422052 4.048788 7 H 3.123828 2.217799 1.081148 3.426489 4.048782 8 O 1.421394 2.253705 1.389290 2.084669 2.060445 9 O 1.417659 1.397138 2.253429 2.081457 2.062622 10 C 4.837748 2.834284 3.208622 5.563848 5.499764 11 C 4.845829 3.194342 2.855736 5.568828 5.509381 12 C 3.998857 3.020074 2.323885 4.848059 4.474398 13 C 3.775532 3.150309 2.833678 4.804652 3.957727 14 C 3.758598 2.814317 3.150655 4.790900 3.939389 15 C 3.954089 2.270429 2.998223 4.806716 4.431842 16 H 5.005860 2.807677 3.351285 5.547392 5.810269 17 H 5.863891 4.274280 3.907155 6.625677 6.452956 18 H 4.371250 3.758977 2.723978 5.129629 4.808623 19 H 3.933150 3.894326 3.429297 4.986395 3.851059 20 H 3.905945 3.410801 3.887527 4.964394 3.819586 21 H 4.321473 2.676570 3.738655 5.085469 4.758870 22 H 4.993473 3.318541 2.805896 5.530240 5.800389 23 H 5.843339 3.880187 4.284900 6.612297 6.426075 6 7 8 9 10 6 H 0.000000 7 H 2.696556 0.000000 8 O 3.251426 2.115467 0.000000 9 O 2.117281 3.259331 2.268995 0.000000 10 C 2.776377 3.454775 4.362812 3.939064 0.000000 11 C 3.446803 2.775283 3.944324 4.371792 1.558692 12 C 3.711442 2.519555 2.939287 3.862651 2.559229 13 C 3.976941 3.450639 3.045217 3.548154 2.920149 14 C 3.463143 3.961277 3.517785 3.047869 2.517839 15 C 2.505345 3.685747 3.814986 2.904523 1.516069 16 H 2.348162 3.453339 4.647883 4.030975 1.098355 17 H 4.495250 3.753032 4.901354 5.405362 2.181841 18 H 4.492404 2.633964 3.085152 4.548981 3.542369 19 H 4.835135 4.063014 3.200852 4.006090 4.006546 20 H 4.078589 4.815727 3.965898 3.199006 3.490948 21 H 2.626467 4.475179 4.502287 3.042069 2.219174 22 H 3.417478 2.332754 4.021614 4.632793 2.205723 23 H 3.757215 4.504883 5.385899 4.883971 1.098500 11 12 13 14 15 11 C 0.000000 12 C 1.513862 0.000000 13 C 2.520473 1.380784 0.000000 14 C 2.926186 2.402026 1.410694 0.000000 15 C 2.560794 2.732381 2.400318 1.384092 0.000000 16 H 2.204477 3.332902 3.848141 3.390367 2.156712 17 H 1.099028 2.130118 3.019542 3.516325 3.292548 18 H 2.219724 1.088885 2.133404 3.384587 3.812721 19 H 3.493398 2.142937 1.086992 2.166042 3.376093 20 H 4.012417 3.377870 2.166896 1.086743 2.147108 21 H 3.542329 3.815645 3.383645 2.134363 1.089097 22 H 1.098539 2.155165 3.384074 3.841263 3.317083 23 H 2.182977 3.270487 3.486364 2.994343 2.129709 16 17 18 19 20 16 H 0.000000 17 H 2.888570 0.000000 18 H 4.220614 2.588516 0.000000 19 H 4.927016 3.881290 2.454992 0.000000 20 H 4.292149 4.559317 4.267569 2.489773 0.000000 21 H 2.505122 4.232198 4.890353 4.267166 2.458077 22 H 2.345620 1.746100 2.506482 4.285903 4.918800 23 H 1.747510 2.281359 4.216803 4.527234 3.854938 21 22 23 21 H 0.000000 22 H 4.205145 0.000000 23 H 2.585219 2.908421 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.622317 -0.009722 0.139251 2 6 0 0.758349 0.699534 -0.853889 3 6 0 0.767227 -0.683177 -0.878715 4 1 0 3.432990 -0.008432 -0.615489 5 1 0 3.039142 -0.025976 1.148603 6 1 0 0.477120 1.361402 -1.662786 7 1 0 0.460166 -1.335011 -1.684760 8 8 0 1.778077 -1.138835 -0.041645 9 8 0 1.794753 1.130011 -0.021695 10 6 0 -2.070258 0.805153 -0.708992 11 6 0 -2.084373 -0.753126 -0.741930 12 6 0 -1.136118 -1.369643 0.264300 13 6 0 -0.843828 -0.728904 1.451981 14 6 0 -0.822487 0.681449 1.474417 15 6 0 -1.082823 1.362015 0.297656 16 1 0 -1.866194 1.217071 -1.706522 17 1 0 -3.099924 -1.108997 -0.518602 18 1 0 -1.004774 -2.448650 0.199790 19 1 0 -0.418476 -1.287460 2.281827 20 1 0 -0.382472 1.201745 2.320993 21 1 0 -0.934825 2.440683 0.271094 22 1 0 -1.862471 -1.128136 -1.750352 23 1 0 -3.070967 1.170876 -0.441540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677271 0.9967029 0.9246166 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5335954015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009196 0.000704 0.003678 Ang= -1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490077923 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493443 -0.000697408 0.002683543 2 6 -0.000169473 0.001520380 -0.001133962 3 6 -0.004266182 -0.001401878 -0.000019497 4 1 -0.002024256 -0.000229285 0.000150197 5 1 -0.000639001 0.000296684 0.000526687 6 1 -0.000197074 0.000100189 0.000148797 7 1 0.000205999 0.000076633 -0.000272278 8 8 0.005669521 -0.001400092 -0.001267621 9 8 0.002520417 0.001843834 -0.001055965 10 6 0.000645700 -0.000329619 -0.000031467 11 6 -0.000308520 0.000468288 -0.000003855 12 6 0.000591798 -0.000446069 -0.000835482 13 6 -0.000309484 0.000067051 0.000944959 14 6 -0.000069730 0.000266613 -0.000271571 15 6 -0.000445838 0.000005871 0.000336418 16 1 -0.000008384 -0.000105476 0.000057655 17 1 0.000147528 -0.000001141 0.000045996 18 1 -0.000335303 -0.000040072 0.000054399 19 1 0.000054879 0.000000537 -0.000020912 20 1 0.000201168 -0.000021964 -0.000053687 21 1 0.000120470 -0.000063445 -0.000194332 22 1 0.000066672 0.000116397 0.000103034 23 1 0.000042537 -0.000026031 0.000108945 ------------------------------------------------------------------- Cartesian Forces: Max 0.005669521 RMS 0.001137460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959033 RMS 0.000514042 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00025 0.00174 0.00265 0.00417 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02832 0.03216 0.03486 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05471 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07930 0.08523 0.09186 0.09372 Eigenvalues --- 0.09511 0.09996 0.10656 0.10956 0.11803 Eigenvalues --- 0.11870 0.12557 0.14557 0.18553 0.18962 Eigenvalues --- 0.22738 0.25278 0.25514 0.25888 0.28470 Eigenvalues --- 0.28655 0.29880 0.30409 0.31510 0.31806 Eigenvalues --- 0.31910 0.32728 0.33949 0.35260 0.35270 Eigenvalues --- 0.35972 0.36063 0.36959 0.38793 0.39047 Eigenvalues --- 0.41454 0.41534 0.43845 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 0.56335 0.56024 -0.17548 0.17441 -0.15630 D29 R5 D78 D69 D50 1 0.15403 -0.12356 -0.11778 0.11777 0.11210 RFO step: Lambda0=8.240562715D-06 Lambda=-1.34558095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05113884 RMS(Int)= 0.00312189 Iteration 2 RMS(Cart)= 0.00380127 RMS(Int)= 0.00102072 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00102071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09310 -0.00155 0.00000 -0.00683 -0.00683 2.08627 R2 2.06387 0.00022 0.00000 0.00321 0.00321 2.06708 R3 2.68605 -0.00094 0.00000 -0.00161 -0.00198 2.68407 R4 2.67899 0.00007 0.00000 0.00679 0.00682 2.68581 R5 2.61342 0.00185 0.00000 0.00123 0.00110 2.61452 R6 2.04534 0.00000 0.00000 -0.00175 -0.00175 2.04359 R7 2.64021 0.00119 0.00000 -0.00723 -0.00690 2.63330 R8 4.29049 -0.00026 0.00000 0.05644 0.05638 4.34687 R9 2.04307 0.00009 0.00000 0.00028 0.00028 2.04336 R10 2.62538 0.00296 0.00000 0.00885 0.00866 2.63404 R11 4.39151 -0.00021 0.00000 -0.03366 -0.03380 4.35771 R12 2.94550 -0.00020 0.00000 -0.00289 -0.00228 2.94322 R13 2.86495 -0.00032 0.00000 -0.00309 -0.00284 2.86212 R14 2.07559 -0.00009 0.00000 -0.00025 -0.00025 2.07534 R15 2.07586 -0.00002 0.00000 0.00048 0.00048 2.07634 R16 2.86078 0.00000 0.00000 0.00112 0.00133 2.86212 R17 2.07686 -0.00012 0.00000 -0.00062 -0.00062 2.07625 R18 2.07594 -0.00012 0.00000 -0.00034 -0.00034 2.07560 R19 2.60930 0.00083 0.00000 0.00392 0.00380 2.61311 R20 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R21 2.66582 0.00045 0.00000 0.00226 0.00198 2.66781 R22 2.05412 0.00001 0.00000 0.00019 0.00019 2.05431 R23 2.61556 -0.00001 0.00000 -0.00240 -0.00255 2.61301 R24 2.05365 0.00003 0.00000 0.00066 0.00066 2.05431 R25 2.05810 -0.00004 0.00000 -0.00040 -0.00040 2.05769 A1 1.92883 0.00108 0.00000 0.00259 0.00246 1.93128 A2 1.92722 -0.00155 0.00000 -0.01418 -0.01280 1.91441 A3 1.92725 -0.00133 0.00000 -0.01308 -0.01175 1.91550 A4 1.90973 -0.00001 0.00000 0.00385 0.00524 1.91497 A5 1.91737 -0.00033 0.00000 -0.00565 -0.00431 1.91306 A6 1.85195 0.00217 0.00000 0.02734 0.02178 1.87373 A7 2.21386 -0.00014 0.00000 0.00607 0.00630 2.22017 A8 1.89019 0.00018 0.00000 0.01387 0.01213 1.90232 A9 1.88183 -0.00019 0.00000 -0.01278 -0.01280 1.86903 A10 2.03699 0.00000 0.00000 -0.00684 -0.00609 2.03090 A11 1.56071 0.00020 0.00000 -0.01307 -0.01321 1.54750 A12 1.78191 -0.00010 0.00000 0.00243 0.00379 1.78570 A13 2.23237 -0.00023 0.00000 -0.01052 -0.01046 2.22191 A14 1.89840 -0.00032 0.00000 0.00517 0.00295 1.90135 A15 1.85590 -0.00001 0.00000 0.01133 0.01146 1.86736 A16 2.04666 0.00021 0.00000 -0.01636 -0.01565 2.03101 A17 1.52677 0.00033 0.00000 0.01670 0.01669 1.54346 A18 1.77491 0.00045 0.00000 0.01471 0.01567 1.79057 A19 1.82173 -0.00065 0.00000 0.03545 0.02799 1.84972 A20 1.82652 -0.00054 0.00000 0.02880 0.02244 1.84896 A21 1.96832 0.00034 0.00000 0.00131 0.00124 1.96957 A22 1.93630 -0.00012 0.00000 0.00012 0.00018 1.93649 A23 1.90682 -0.00012 0.00000 -0.00143 -0.00146 1.90536 A24 1.92226 -0.00004 0.00000 0.00139 0.00140 1.92367 A25 1.88534 -0.00017 0.00000 -0.00077 -0.00075 1.88459 A26 1.83953 0.00009 0.00000 -0.00083 -0.00084 1.83870 A27 1.96863 0.00011 0.00000 0.00079 0.00068 1.96931 A28 1.90476 -0.00002 0.00000 0.00086 0.00086 1.90562 A29 1.93783 -0.00005 0.00000 -0.00108 -0.00101 1.93683 A30 1.88796 -0.00008 0.00000 -0.00135 -0.00131 1.88664 A31 1.92261 -0.00003 0.00000 -0.00049 -0.00045 1.92216 A32 1.83657 0.00006 0.00000 0.00130 0.00128 1.83785 A33 1.63665 -0.00011 0.00000 0.00361 0.00328 1.63993 A34 1.68365 0.00012 0.00000 0.01385 0.01408 1.69774 A35 1.73633 0.00009 0.00000 0.00081 0.00090 1.73723 A36 2.11220 -0.00029 0.00000 -0.00459 -0.00476 2.10743 A37 2.02610 0.00013 0.00000 -0.00316 -0.00289 2.02321 A38 2.07745 0.00012 0.00000 0.00046 0.00017 2.07762 A39 2.07237 -0.00015 0.00000 -0.00323 -0.00305 2.06933 A40 2.09561 0.00005 0.00000 0.00075 0.00066 2.09627 A41 2.08940 0.00009 0.00000 0.00099 0.00086 2.09027 A42 2.06601 0.00016 0.00000 0.00259 0.00275 2.06876 A43 2.09113 -0.00008 0.00000 -0.00092 -0.00102 2.09010 A44 2.09793 -0.00007 0.00000 -0.00092 -0.00099 2.09694 A45 1.65513 -0.00011 0.00000 -0.00882 -0.00913 1.64600 A46 1.70643 0.00019 0.00000 -0.00599 -0.00574 1.70069 A47 1.73800 -0.00018 0.00000 -0.00315 -0.00309 1.73491 A48 2.10183 -0.00015 0.00000 0.00262 0.00244 2.10427 A49 2.02206 0.00010 0.00000 0.00149 0.00173 2.02379 A50 2.07393 0.00009 0.00000 0.00370 0.00347 2.07740 D1 -1.60931 -0.00018 0.00000 -0.18725 -0.18644 -1.79576 D2 2.54714 -0.00051 0.00000 -0.18385 -0.18466 2.36248 D3 0.47944 -0.00133 0.00000 -0.19443 -0.19477 0.28467 D4 1.62503 -0.00035 0.00000 0.17077 0.16990 1.79493 D5 -2.52633 -0.00009 0.00000 0.16161 0.16250 -2.36384 D6 -0.46370 0.00095 0.00000 0.17866 0.17890 -0.28480 D7 -0.04799 0.00032 0.00000 0.04592 0.04600 -0.00199 D8 2.59413 -0.00039 0.00000 -0.00557 -0.00589 2.58824 D9 -1.78969 -0.00001 0.00000 0.01858 0.01870 -1.77099 D10 -2.61497 0.00023 0.00000 0.02380 0.02438 -2.59059 D11 0.02714 -0.00048 0.00000 -0.02770 -0.02750 -0.00036 D12 1.92651 -0.00010 0.00000 -0.00354 -0.00291 1.92360 D13 1.75247 0.00035 0.00000 0.02058 0.02054 1.77301 D14 -1.88860 -0.00035 0.00000 -0.03091 -0.03135 -1.91995 D15 0.01077 0.00002 0.00000 -0.00676 -0.00676 0.00401 D16 0.27136 -0.00079 0.00000 -0.09380 -0.09429 0.17707 D17 -2.36169 -0.00081 0.00000 -0.11730 -0.11707 -2.47876 D18 2.25426 -0.00098 0.00000 -0.10175 -0.10229 2.15198 D19 -1.13464 0.00016 0.00000 0.00521 0.00497 -1.12968 D20 0.98825 0.00001 0.00000 0.00493 0.00458 0.99283 D21 3.10187 0.00011 0.00000 0.00630 0.00583 3.10770 D22 1.11342 0.00004 0.00000 0.00334 0.00363 1.11705 D23 -3.04687 -0.00010 0.00000 0.00306 0.00324 -3.04363 D24 -0.93325 0.00000 0.00000 0.00443 0.00449 -0.92876 D25 -3.12373 0.00007 0.00000 -0.00653 -0.00538 -3.12910 D26 -1.00083 -0.00007 0.00000 -0.00681 -0.00577 -1.00660 D27 1.11279 0.00003 0.00000 -0.00544 -0.00452 1.10827 D28 -0.31303 0.00144 0.00000 0.13553 0.13638 -0.17665 D29 2.38943 0.00070 0.00000 0.09132 0.09181 2.48124 D30 -2.26681 0.00137 0.00000 0.11442 0.11522 -2.15159 D31 1.11933 -0.00020 0.00000 0.00503 0.00530 1.12463 D32 -1.00682 0.00010 0.00000 0.00703 0.00739 -0.99943 D33 -3.11753 -0.00008 0.00000 0.00272 0.00322 -3.11432 D34 -1.13034 -0.00006 0.00000 0.00842 0.00824 -1.12210 D35 3.02670 0.00023 0.00000 0.01042 0.01032 3.03703 D36 0.91599 0.00006 0.00000 0.00611 0.00615 0.92214 D37 3.10501 -0.00037 0.00000 0.02081 0.01947 3.12448 D38 0.97886 -0.00007 0.00000 0.02280 0.02155 1.00042 D39 -1.13185 -0.00025 0.00000 0.01850 0.01738 -1.11447 D40 0.02684 -0.00005 0.00000 -0.01359 -0.01359 0.01324 D41 2.12572 -0.00010 0.00000 -0.01419 -0.01422 2.11149 D42 -2.14080 -0.00006 0.00000 -0.01271 -0.01273 -2.15354 D43 2.19261 0.00006 0.00000 -0.01070 -0.01067 2.18194 D44 -1.99169 0.00001 0.00000 -0.01129 -0.01130 -2.00300 D45 0.02497 0.00005 0.00000 -0.00982 -0.00981 0.01516 D46 -2.06996 0.00003 0.00000 -0.01248 -0.01245 -2.08241 D47 0.02892 -0.00001 0.00000 -0.01307 -0.01308 0.01584 D48 2.04559 0.00002 0.00000 -0.01160 -0.01159 2.03400 D49 1.20609 0.00019 0.00000 0.00077 0.00088 1.20697 D50 -0.57323 0.00007 0.00000 0.01273 0.01279 -0.56044 D51 3.00543 -0.00005 0.00000 -0.00705 -0.00698 2.99845 D52 -0.96739 0.00013 0.00000 -0.00141 -0.00135 -0.96874 D53 -2.74671 0.00001 0.00000 0.01056 0.01056 -2.73615 D54 0.83195 -0.00011 0.00000 -0.00922 -0.00921 0.82274 D55 -2.96799 0.00014 0.00000 -0.00073 -0.00068 -2.96867 D56 1.53588 0.00001 0.00000 0.01124 0.01123 1.54710 D57 -1.16865 -0.00011 0.00000 -0.00854 -0.00854 -1.17719 D58 -1.21802 -0.00003 0.00000 -0.00297 -0.00304 -1.22106 D59 0.52498 0.00000 0.00000 0.01482 0.01475 0.53973 D60 -3.00669 -0.00009 0.00000 -0.00519 -0.00523 -3.01192 D61 2.95667 -0.00002 0.00000 -0.00363 -0.00365 2.95302 D62 -1.58352 0.00001 0.00000 0.01416 0.01414 -1.56938 D63 1.16799 -0.00009 0.00000 -0.00585 -0.00584 1.16216 D64 0.95796 -0.00003 0.00000 -0.00417 -0.00421 0.95376 D65 2.70096 0.00000 0.00000 0.01362 0.01358 2.71454 D66 -0.83071 -0.00009 0.00000 -0.00639 -0.00639 -0.83711 D67 1.15233 -0.00010 0.00000 -0.00160 -0.00193 1.15040 D68 -1.74656 -0.00005 0.00000 0.00513 0.00490 -1.74166 D69 -0.56442 0.00001 0.00000 -0.01359 -0.01358 -0.57800 D70 2.81988 0.00007 0.00000 -0.00686 -0.00675 2.81313 D71 2.97845 0.00011 0.00000 0.00783 0.00771 2.98617 D72 0.07957 0.00016 0.00000 0.01456 0.01455 0.09411 D73 -0.01149 0.00011 0.00000 0.01278 0.01278 0.00129 D74 -2.90113 0.00008 0.00000 0.00959 0.00969 -2.89144 D75 2.88829 0.00005 0.00000 0.00604 0.00594 2.89422 D76 -0.00135 0.00002 0.00000 0.00285 0.00285 0.00149 D77 -1.15545 -0.00013 0.00000 0.00148 0.00174 -1.15371 D78 0.59505 -0.00018 0.00000 -0.01205 -0.01205 0.58299 D79 -2.99635 -0.00006 0.00000 0.00775 0.00787 -2.98848 D80 1.73318 -0.00010 0.00000 0.00468 0.00484 1.73802 D81 -2.79951 -0.00015 0.00000 -0.00886 -0.00895 -2.80846 D82 -0.10773 -0.00002 0.00000 0.01095 0.01098 -0.09675 Item Value Threshold Converged? Maximum Force 0.002959 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.333995 0.001800 NO RMS Displacement 0.050876 0.001200 NO Predicted change in Energy=-8.599486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579372 0.001651 0.175604 2 6 0 0.715995 0.689962 -0.874888 3 6 0 0.717207 -0.693582 -0.872918 4 1 0 3.472341 0.000998 -0.473578 5 1 0 2.869161 0.004638 1.230367 6 1 0 0.386454 1.342459 -1.671831 7 1 0 0.387707 -1.350350 -1.666197 8 8 0 1.786363 -1.143952 -0.100290 9 8 0 1.783425 1.145548 -0.103634 10 6 0 -2.117141 0.780829 -0.603364 11 6 0 -2.114487 -0.776634 -0.610873 12 6 0 -1.112142 -1.367331 0.358817 13 6 0 -0.787590 -0.707147 1.529694 14 6 0 -0.782622 0.704588 1.529503 15 6 0 -1.104121 1.366010 0.358545 16 1 0 -1.954760 1.178702 -1.614017 17 1 0 -3.113259 -1.140716 -0.333299 18 1 0 -0.977700 -2.446617 0.305863 19 1 0 -0.322894 -1.248328 2.350029 20 1 0 -0.312860 1.242548 2.349073 21 1 0 -0.964292 2.444576 0.305496 22 1 0 -1.935435 -1.164572 -1.622722 23 1 0 -3.112726 1.138492 -0.306473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247105 0.000000 3 C 2.247311 1.383546 0.000000 4 H 1.104007 2.869349 2.869264 0.000000 5 H 1.093852 3.088348 3.089049 1.807559 0.000000 6 H 3.165387 1.081420 2.212041 3.571837 4.046771 7 H 3.165997 2.212875 1.081299 3.572597 4.047677 8 O 1.420348 2.260295 1.393873 2.071902 2.064548 9 O 1.421268 1.393484 2.260756 2.073472 2.063990 10 C 4.824018 2.847568 3.206256 5.645112 5.369195 11 C 4.822508 3.198787 2.845006 5.642358 5.370037 12 C 3.941441 3.016052 2.305998 4.856201 4.300311 13 C 3.697620 3.161439 2.834986 4.760418 3.737388 14 C 3.691905 2.833224 3.158479 4.755216 3.730272 15 C 3.932310 2.300265 3.012583 4.847648 4.289566 16 H 5.014633 2.813914 3.345756 5.669305 5.721815 17 H 5.828381 4.278771 3.894045 6.685306 6.288580 18 H 4.320156 3.755117 2.708388 5.138211 4.654213 19 H 3.835847 3.903377 3.431755 4.892584 3.607324 20 H 3.824761 3.428967 3.897546 4.882269 3.592935 21 H 4.306078 2.700989 3.750218 5.124621 4.637246 22 H 4.997754 3.320939 2.796525 5.650056 5.708881 23 H 5.824499 3.896586 4.283193 6.684678 6.279369 6 7 8 9 10 6 H 0.000000 7 H 2.692816 0.000000 8 O 3.257565 2.109716 0.000000 9 O 2.109395 3.258702 2.289505 0.000000 10 C 2.779396 3.456271 4.381235 3.949325 0.000000 11 C 3.445417 2.775579 3.951234 4.375591 1.557484 12 C 3.703011 2.520024 2.943129 3.861701 2.559377 13 C 3.978572 3.465365 3.077805 3.565159 2.920910 14 C 3.467298 3.975543 3.559917 3.073463 2.517117 15 C 2.518888 3.701857 3.855560 2.932599 1.514568 16 H 2.347647 3.447606 4.656404 4.031921 1.098221 17 H 4.495088 3.751977 4.905161 5.408998 2.181174 18 H 4.486568 2.637264 3.082522 4.549192 3.541389 19 H 4.836395 4.079882 3.234799 4.023392 4.007410 20 H 4.082486 4.830767 4.012668 3.227939 3.490774 21 H 2.636095 4.485191 4.539637 3.066727 2.218815 22 H 3.417425 2.330964 4.021195 4.634027 2.203791 23 H 3.761658 4.505133 5.408617 4.900356 1.098752 11 12 13 14 15 11 C 0.000000 12 C 1.514568 0.000000 13 C 2.519426 1.382798 0.000000 14 C 2.923883 2.402486 1.411744 0.000000 15 C 2.559597 2.733353 2.402033 1.382745 0.000000 16 H 2.203441 3.329319 3.847289 3.388275 2.156310 17 H 1.098703 2.129518 3.011222 3.508140 3.286177 18 H 2.218453 1.088916 2.135336 3.386066 3.815087 19 H 3.492741 2.145227 1.087092 2.167601 3.378030 20 H 4.010516 3.378082 2.167501 1.087094 2.145586 21 H 3.541027 3.815146 3.385741 2.135124 1.088885 22 H 1.098360 2.155324 3.385929 3.841778 3.319691 23 H 2.181020 3.274767 3.490580 2.998077 2.128029 16 17 18 19 20 16 H 0.000000 17 H 2.891722 0.000000 18 H 4.217052 2.583509 0.000000 19 H 4.926167 3.872721 2.458309 0.000000 20 H 4.290221 4.551626 4.269269 2.490897 0.000000 21 H 2.503596 4.228526 4.891212 4.269549 2.458749 22 H 2.343371 1.746553 2.506060 4.288363 4.919567 23 H 1.747047 2.279366 4.217381 4.531785 3.860311 21 22 23 21 H 0.000000 22 H 4.205603 0.000000 23 H 2.587688 2.902177 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586963 0.000261 0.214438 2 6 0 0.756120 0.690221 -0.890754 3 6 0 0.756644 -0.693325 -0.889771 4 1 0 3.498931 -0.000346 -0.407773 5 1 0 2.845108 0.002344 1.277390 6 1 0 0.450836 1.343453 -1.696705 7 1 0 0.450697 -1.349361 -1.693027 8 8 0 1.802032 -1.144765 -0.085876 9 8 0 1.800235 1.144738 -0.087613 10 6 0 -2.083823 0.782240 -0.703938 11 6 0 -2.081653 -0.775219 -0.712515 12 6 0 -1.108998 -1.367097 0.286255 13 6 0 -0.819278 -0.707917 1.466794 14 6 0 -0.813664 0.703816 1.467795 15 6 0 -1.099731 1.366240 0.288243 16 1 0 -1.891135 1.180768 -1.708993 17 1 0 -3.088438 -1.139026 -0.465178 18 1 0 -0.973524 -2.446408 0.236544 19 1 0 -0.379547 -1.249914 2.300248 20 1 0 -0.368357 1.240957 2.301433 21 1 0 -0.957890 2.444777 0.240193 22 1 0 -1.872623 -1.162509 -1.718849 23 1 0 -3.087672 1.140161 -0.436662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515730 0.9975133 0.9262608 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8487533575 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007244 -0.001189 -0.002834 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575877 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187169 0.000359224 -0.001011846 2 6 0.000441992 -0.000298842 0.000187954 3 6 0.001105700 0.000322112 0.000336106 4 1 0.000485247 0.000093087 0.000220846 5 1 -0.000146495 -0.000093714 -0.000109628 6 1 -0.000086134 -0.000001548 0.000058573 7 1 -0.000018312 0.000010801 0.000021816 8 8 -0.001251819 -0.000064162 0.000156697 9 8 -0.000477330 -0.000358049 0.000122188 10 6 -0.000057730 0.000047981 -0.000000143 11 6 0.000015479 -0.000069078 0.000004642 12 6 0.000098943 0.000119186 0.000128612 13 6 -0.000013879 0.000017980 -0.000221134 14 6 0.000109915 -0.000079328 -0.000009288 15 6 -0.000052252 -0.000020634 0.000091812 16 1 0.000035705 0.000018802 -0.000013922 17 1 -0.000007213 -0.000006712 0.000015145 18 1 0.000032817 -0.000000142 0.000050192 19 1 -0.000007565 0.000003575 0.000014420 20 1 -0.000006010 -0.000006827 0.000003556 21 1 0.000021607 0.000009984 0.000026313 22 1 -0.000030506 -0.000012325 -0.000016581 23 1 -0.000004990 0.000008630 -0.000056330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251819 RMS 0.000279842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000975085 RMS 0.000135000 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00025 0.00187 0.00354 0.00446 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02301 Eigenvalues --- 0.02375 0.02528 0.02833 0.03216 0.03493 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07940 0.08524 0.09194 0.09446 Eigenvalues --- 0.09532 0.10090 0.10658 0.10963 0.11803 Eigenvalues --- 0.11868 0.12634 0.14564 0.18602 0.18983 Eigenvalues --- 0.23142 0.25510 0.25791 0.25891 0.28657 Eigenvalues --- 0.29200 0.29886 0.30412 0.31512 0.31911 Eigenvalues --- 0.31973 0.32739 0.33959 0.35263 0.35272 Eigenvalues --- 0.35972 0.36064 0.37268 0.38795 0.39085 Eigenvalues --- 0.41541 0.41600 0.43849 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56366 0.55994 0.17481 -0.17434 -0.15683 D29 R5 D78 D69 D50 1 0.15567 -0.12389 -0.11805 0.11730 0.11248 RFO step: Lambda0=5.023089177D-07 Lambda=-2.12472413D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860898 RMS(Int)= 0.00004997 Iteration 2 RMS(Cart)= 0.00006037 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08627 0.00026 0.00000 0.00095 0.00095 2.08722 R2 2.06708 -0.00015 0.00000 -0.00049 -0.00049 2.06659 R3 2.68407 0.00011 0.00000 0.00016 0.00016 2.68423 R4 2.68581 -0.00034 0.00000 -0.00090 -0.00089 2.68491 R5 2.61452 -0.00031 0.00000 -0.00036 -0.00037 2.61415 R6 2.04359 -0.00002 0.00000 -0.00034 -0.00034 2.04324 R7 2.63330 -0.00062 0.00000 -0.00338 -0.00338 2.62992 R8 4.34687 -0.00001 0.00000 0.01351 0.01350 4.36038 R9 2.04336 -0.00002 0.00000 0.00043 0.00043 2.04379 R10 2.63404 -0.00098 0.00000 -0.00085 -0.00085 2.63319 R11 4.35771 -0.00005 0.00000 -0.01989 -0.01990 4.33781 R12 2.94322 0.00001 0.00000 0.00033 0.00032 2.94354 R13 2.86212 0.00002 0.00000 -0.00041 -0.00041 2.86171 R14 2.07534 0.00002 0.00000 0.00032 0.00032 2.07566 R15 2.07634 -0.00001 0.00000 0.00004 0.00004 2.07638 R16 2.86212 0.00001 0.00000 0.00071 0.00071 2.86283 R17 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07620 R18 2.07560 0.00001 0.00000 -0.00017 -0.00017 2.07543 R19 2.61311 -0.00019 0.00000 0.00063 0.00063 2.61374 R20 2.05775 0.00000 0.00000 0.00004 0.00004 2.05780 R21 2.66781 -0.00011 0.00000 -0.00060 -0.00058 2.66722 R22 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R23 2.61301 -0.00002 0.00000 -0.00059 -0.00059 2.61242 R24 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R25 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 A1 1.93128 -0.00018 0.00000 -0.00173 -0.00173 1.92956 A2 1.91441 0.00038 0.00000 0.00369 0.00370 1.91811 A3 1.91550 0.00024 0.00000 0.00266 0.00266 1.91817 A4 1.91497 -0.00027 0.00000 -0.00221 -0.00221 1.91276 A5 1.91306 -0.00013 0.00000 -0.00170 -0.00170 1.91136 A6 1.87373 -0.00003 0.00000 -0.00068 -0.00070 1.87303 A7 2.22017 0.00002 0.00000 0.00308 0.00305 2.22322 A8 1.90232 0.00004 0.00000 0.00027 0.00025 1.90257 A9 1.86903 0.00004 0.00000 -0.00358 -0.00360 1.86543 A10 2.03090 0.00000 0.00000 0.00242 0.00240 2.03330 A11 1.54750 -0.00001 0.00000 -0.00653 -0.00651 1.54099 A12 1.78570 -0.00017 0.00000 0.00005 0.00007 1.78577 A13 2.22191 -0.00002 0.00000 -0.00345 -0.00348 2.21843 A14 1.90135 0.00020 0.00000 -0.00025 -0.00025 1.90110 A15 1.86736 -0.00001 0.00000 0.00388 0.00386 1.87122 A16 2.03101 -0.00007 0.00000 -0.00009 -0.00009 2.03092 A17 1.54346 0.00003 0.00000 0.00618 0.00620 1.54966 A18 1.79057 -0.00027 0.00000 -0.00385 -0.00383 1.78674 A19 1.84972 -0.00019 0.00000 -0.00166 -0.00168 1.84804 A20 1.84896 -0.00012 0.00000 -0.00129 -0.00132 1.84764 A21 1.96957 -0.00007 0.00000 -0.00044 -0.00052 1.96904 A22 1.93649 0.00003 0.00000 0.00044 0.00046 1.93695 A23 1.90536 0.00002 0.00000 -0.00006 -0.00003 1.90533 A24 1.92367 0.00001 0.00000 -0.00111 -0.00108 1.92258 A25 1.88459 0.00003 0.00000 0.00215 0.00217 1.88676 A26 1.83870 -0.00002 0.00000 -0.00095 -0.00096 1.83774 A27 1.96931 -0.00002 0.00000 0.00001 -0.00007 1.96924 A28 1.90562 0.00001 0.00000 0.00011 0.00013 1.90575 A29 1.93683 0.00001 0.00000 -0.00035 -0.00033 1.93650 A30 1.88664 0.00001 0.00000 -0.00153 -0.00151 1.88514 A31 1.92216 0.00000 0.00000 0.00087 0.00090 1.92306 A32 1.83785 -0.00001 0.00000 0.00090 0.00089 1.83874 A33 1.63993 0.00005 0.00000 0.00674 0.00674 1.64667 A34 1.69774 -0.00005 0.00000 0.00404 0.00406 1.70180 A35 1.73723 0.00000 0.00000 -0.00105 -0.00105 1.73619 A36 2.10743 0.00004 0.00000 -0.00329 -0.00335 2.10409 A37 2.02321 -0.00002 0.00000 0.00015 0.00015 2.02336 A38 2.07762 -0.00002 0.00000 -0.00088 -0.00088 2.07674 A39 2.06933 0.00004 0.00000 -0.00119 -0.00121 2.06812 A40 2.09627 -0.00001 0.00000 0.00087 0.00088 2.09715 A41 2.09027 -0.00002 0.00000 0.00022 0.00023 2.09050 A42 2.06876 -0.00003 0.00000 0.00096 0.00095 2.06970 A43 2.09010 0.00001 0.00000 -0.00002 -0.00001 2.09009 A44 2.09694 0.00002 0.00000 -0.00058 -0.00057 2.09636 A45 1.64600 0.00003 0.00000 -0.00521 -0.00522 1.64078 A46 1.70069 -0.00008 0.00000 -0.00443 -0.00441 1.69628 A47 1.73491 0.00002 0.00000 0.00086 0.00087 1.73578 A48 2.10427 0.00005 0.00000 0.00353 0.00348 2.10775 A49 2.02379 -0.00002 0.00000 0.00022 0.00023 2.02401 A50 2.07740 -0.00002 0.00000 -0.00003 -0.00004 2.07736 D1 -1.79576 -0.00019 0.00000 0.00349 0.00349 -1.79227 D2 2.36248 -0.00004 0.00000 0.00468 0.00468 2.36716 D3 0.28467 0.00029 0.00000 0.00835 0.00835 0.29302 D4 1.79493 0.00033 0.00000 -0.00699 -0.00699 1.78794 D5 -2.36384 0.00017 0.00000 -0.00852 -0.00852 -2.37236 D6 -0.28480 -0.00024 0.00000 -0.01251 -0.01251 -0.29731 D7 -0.00199 -0.00001 0.00000 0.01225 0.01225 0.01026 D8 2.58824 0.00020 0.00000 0.00500 0.00501 2.59325 D9 -1.77099 -0.00002 0.00000 0.00232 0.00234 -1.76865 D10 -2.59059 -0.00013 0.00000 0.00042 0.00040 -2.59019 D11 -0.00036 0.00008 0.00000 -0.00683 -0.00683 -0.00720 D12 1.92360 -0.00015 0.00000 -0.00951 -0.00951 1.91409 D13 1.77301 0.00002 0.00000 0.00194 0.00192 1.77493 D14 -1.91995 0.00023 0.00000 -0.00530 -0.00531 -1.92526 D15 0.00401 0.00001 0.00000 -0.00798 -0.00799 -0.00398 D16 0.17707 0.00013 0.00000 0.01189 0.01189 0.18896 D17 -2.47876 0.00001 0.00000 0.00117 0.00117 -2.47760 D18 2.15198 0.00012 0.00000 0.00799 0.00797 2.15995 D19 -1.12968 -0.00005 0.00000 0.00509 0.00509 -1.12458 D20 0.99283 0.00000 0.00000 0.00691 0.00690 0.99973 D21 3.10770 -0.00003 0.00000 0.00589 0.00588 3.11358 D22 1.11705 -0.00002 0.00000 0.00516 0.00518 1.12222 D23 -3.04363 0.00003 0.00000 0.00698 0.00699 -3.03665 D24 -0.92876 0.00000 0.00000 0.00596 0.00596 -0.92280 D25 -3.12910 -0.00003 0.00000 0.00613 0.00614 -3.12296 D26 -1.00660 0.00001 0.00000 0.00795 0.00795 -0.99864 D27 1.10827 -0.00002 0.00000 0.00693 0.00693 1.11520 D28 -0.17665 -0.00022 0.00000 -0.00102 -0.00102 -0.17767 D29 2.48124 -0.00003 0.00000 -0.00857 -0.00858 2.47266 D30 -2.15159 -0.00016 0.00000 -0.00349 -0.00347 -2.15506 D31 1.12463 0.00001 0.00000 0.00513 0.00513 1.12976 D32 -0.99943 -0.00004 0.00000 0.00655 0.00656 -0.99288 D33 -3.11432 0.00000 0.00000 0.00662 0.00663 -3.10768 D34 -1.12210 0.00002 0.00000 0.00572 0.00570 -1.11640 D35 3.03703 -0.00002 0.00000 0.00713 0.00712 3.04415 D36 0.92214 0.00001 0.00000 0.00721 0.00719 0.92934 D37 3.12448 0.00011 0.00000 0.00466 0.00465 3.12913 D38 1.00042 0.00006 0.00000 0.00608 0.00607 1.00649 D39 -1.11447 0.00010 0.00000 0.00615 0.00615 -1.10832 D40 0.01324 -0.00001 0.00000 -0.02436 -0.02436 -0.01112 D41 2.11149 0.00000 0.00000 -0.02621 -0.02622 2.08528 D42 -2.15354 -0.00001 0.00000 -0.02525 -0.02524 -2.17878 D43 2.18194 -0.00003 0.00000 -0.02582 -0.02582 2.15611 D44 -2.00300 -0.00002 0.00000 -0.02767 -0.02768 -2.03068 D45 0.01516 -0.00002 0.00000 -0.02671 -0.02671 -0.01155 D46 -2.08241 -0.00002 0.00000 -0.02675 -0.02674 -2.10915 D47 0.01584 -0.00002 0.00000 -0.02860 -0.02860 -0.01275 D48 2.03400 -0.00002 0.00000 -0.02764 -0.02763 2.00637 D49 1.20697 -0.00004 0.00000 0.01123 0.01122 1.21820 D50 -0.56044 0.00003 0.00000 0.01898 0.01898 -0.54146 D51 2.99845 0.00000 0.00000 0.00956 0.00955 3.00801 D52 -0.96874 -0.00003 0.00000 0.01183 0.01183 -0.95691 D53 -2.73615 0.00003 0.00000 0.01958 0.01959 -2.71656 D54 0.82274 0.00001 0.00000 0.01016 0.01016 0.83290 D55 -2.96867 -0.00003 0.00000 0.01235 0.01234 -2.95633 D56 1.54710 0.00003 0.00000 0.02010 0.02010 1.56720 D57 -1.17719 0.00001 0.00000 0.01068 0.01067 -1.16652 D58 -1.22106 0.00002 0.00000 0.01208 0.01209 -1.20897 D59 0.53973 0.00000 0.00000 0.02040 0.02040 0.56013 D60 -3.01192 0.00000 0.00000 0.00977 0.00977 -3.00215 D61 2.95302 0.00001 0.00000 0.01298 0.01300 2.96602 D62 -1.56938 -0.00001 0.00000 0.02131 0.02131 -1.54807 D63 1.16216 -0.00001 0.00000 0.01068 0.01068 1.17284 D64 0.95376 0.00001 0.00000 0.01230 0.01230 0.96606 D65 2.71454 0.00000 0.00000 0.02062 0.02061 2.73515 D66 -0.83711 0.00000 0.00000 0.00999 0.00998 -0.82712 D67 1.15040 0.00003 0.00000 0.00221 0.00220 1.15260 D68 -1.74166 0.00003 0.00000 0.00261 0.00260 -1.73906 D69 -0.57800 0.00000 0.00000 -0.00756 -0.00754 -0.58554 D70 2.81313 -0.00001 0.00000 -0.00716 -0.00714 2.80599 D71 2.98617 -0.00001 0.00000 0.00319 0.00319 2.98936 D72 0.09411 -0.00001 0.00000 0.00359 0.00359 0.09771 D73 0.00129 0.00001 0.00000 0.00066 0.00066 0.00195 D74 -2.89144 0.00000 0.00000 -0.00090 -0.00090 -2.89234 D75 2.89422 0.00002 0.00000 0.00036 0.00036 2.89458 D76 0.00149 0.00001 0.00000 -0.00120 -0.00120 0.00029 D77 -1.15371 -0.00001 0.00000 0.00218 0.00219 -1.15152 D78 0.58299 -0.00001 0.00000 -0.00593 -0.00595 0.57705 D79 -2.98848 0.00002 0.00000 0.00387 0.00386 -2.98462 D80 1.73802 0.00000 0.00000 0.00383 0.00384 1.74186 D81 -2.80846 0.00000 0.00000 -0.00428 -0.00429 -2.81276 D82 -0.09675 0.00002 0.00000 0.00552 0.00551 -0.09124 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.043156 0.001800 NO RMS Displacement 0.008610 0.001200 NO Predicted change in Energy=-1.051750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578848 -0.004103 0.173502 2 6 0 0.719011 0.693054 -0.871168 3 6 0 0.714311 -0.690286 -0.873103 4 1 0 3.470844 -0.001622 -0.477862 5 1 0 2.872624 -0.007687 1.226893 6 1 0 0.388633 1.351722 -1.662422 7 1 0 0.386360 -1.340548 -1.672672 8 8 0 1.781748 -1.146923 -0.102591 9 8 0 1.782090 1.141660 -0.093076 10 6 0 -2.114732 0.779286 -0.609311 11 6 0 -2.116294 -0.778364 -0.606022 12 6 0 -1.103380 -1.365122 0.355628 13 6 0 -0.783414 -0.705754 1.528620 14 6 0 -0.786754 0.705676 1.530124 15 6 0 -1.111690 1.367602 0.360768 16 1 0 -1.937605 1.170226 -1.620378 17 1 0 -3.111922 -1.137910 -0.311847 18 1 0 -0.965401 -2.443959 0.302156 19 1 0 -0.316055 -1.245385 2.348436 20 1 0 -0.321587 1.245401 2.351173 21 1 0 -0.974480 2.446585 0.308833 22 1 0 -1.951622 -1.173416 -1.617464 23 1 0 -3.113535 1.141640 -0.329310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244183 0.000000 3 C 2.245602 1.383349 0.000000 4 H 1.104509 2.865284 2.868615 0.000000 5 H 1.093595 3.087224 3.087757 1.806681 0.000000 6 H 3.163214 1.081238 2.213343 3.568578 4.045534 7 H 3.162507 2.211018 1.081528 3.568520 4.045430 8 O 1.420434 2.259565 1.393423 2.074991 2.062861 9 O 1.420795 1.391694 2.259341 2.075342 2.062179 10 C 4.822467 2.847122 3.198861 5.641433 5.372587 11 C 4.821981 3.205359 2.844541 5.642328 5.370552 12 C 3.929930 3.010353 2.295470 4.845345 4.290727 13 C 3.692352 3.157994 2.830494 4.756100 3.734294 14 C 3.697497 2.834376 3.158703 4.760191 3.740572 15 C 3.941664 2.307411 3.015231 4.855687 4.303063 16 H 4.999541 2.801182 3.324543 5.650654 5.712507 17 H 5.822881 4.282676 3.892998 6.682179 6.281713 18 H 4.304782 3.748971 2.697783 5.123837 4.639073 19 H 3.827738 3.898045 3.427550 4.886258 3.599643 20 H 3.836148 3.430950 3.900760 4.892959 3.610709 21 H 4.318602 2.708355 3.753525 5.135515 4.654728 22 H 5.009991 3.342596 2.809748 5.663473 5.720371 23 H 5.828274 3.896569 4.278325 6.684547 6.291011 6 7 8 9 10 6 H 0.000000 7 H 2.692290 0.000000 8 O 3.258384 2.109444 0.000000 9 O 2.109193 3.256462 2.288602 0.000000 10 C 2.775529 3.446722 4.376026 3.947536 0.000000 11 C 3.453680 2.777961 3.947659 4.375730 1.557654 12 C 3.698630 2.516730 2.929427 3.848536 2.559770 13 C 3.973619 3.466930 3.071732 3.553119 2.923782 14 C 3.462839 3.977578 3.563015 3.069824 2.519152 15 C 2.518832 3.703121 3.861285 2.937855 1.514352 16 H 2.333686 3.421627 4.637504 4.021145 1.098393 17 H 4.502911 3.759107 4.898150 5.403301 2.181402 18 H 4.483320 2.635283 3.064792 4.534488 3.541333 19 H 4.829961 4.083105 3.227693 4.007640 4.010336 20 H 4.077335 4.835251 4.020969 3.226542 3.492435 21 H 2.634891 4.485602 4.547457 3.076206 2.218795 22 H 3.443128 2.344598 4.029093 4.650155 2.203639 23 H 3.753199 4.496125 5.408578 4.901322 1.098776 11 12 13 14 15 11 C 0.000000 12 C 1.514942 0.000000 13 C 2.517646 1.383132 0.000000 14 C 2.921160 2.401644 1.411435 0.000000 15 C 2.559117 2.732741 2.402176 1.382434 0.000000 16 H 2.204054 3.320922 3.842870 3.386138 2.155466 17 H 1.098675 2.128705 2.999337 3.492574 3.275809 18 H 2.218907 1.088939 2.135109 3.385265 3.814817 19 H 3.491102 2.146043 1.087071 2.167448 3.378100 20 H 4.007694 3.377607 2.167230 1.087109 2.144973 21 H 3.541327 3.814173 3.385503 2.134844 1.088912 22 H 1.098270 2.156237 3.388401 3.846455 3.328011 23 H 2.181164 3.285379 3.506314 3.010228 2.129472 16 17 18 19 20 16 H 0.000000 17 H 2.901512 0.000000 18 H 4.207571 2.586564 0.000000 19 H 4.920984 3.860767 2.458758 0.000000 20 H 4.288402 4.534073 4.268999 2.490794 0.000000 21 H 2.505705 4.219302 4.890557 4.268975 2.457695 22 H 2.343686 1.747053 2.504366 4.290527 4.925218 23 H 1.746564 2.279618 4.227263 4.549077 3.871787 21 22 23 21 H 0.000000 22 H 4.215428 0.000000 23 H 2.585665 2.892900 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587087 0.002065 0.209928 2 6 0 0.757256 0.690297 -0.892076 3 6 0 0.755184 -0.693043 -0.887199 4 1 0 3.497717 0.003098 -0.415125 5 1 0 2.849984 0.004300 1.271451 6 1 0 0.448901 1.344363 -1.695935 7 1 0 0.451930 -1.347923 -1.692724 8 8 0 1.800514 -1.143707 -0.083572 9 8 0 1.796326 1.144891 -0.085546 10 6 0 -2.083081 0.772150 -0.713486 11 6 0 -2.081844 -0.785465 -0.702421 12 6 0 -1.096354 -1.365409 0.291323 13 6 0 -0.812002 -0.699584 1.469828 14 6 0 -0.818006 0.711826 1.464145 15 6 0 -1.109888 1.367284 0.282492 16 1 0 -1.877232 1.158418 -1.720903 17 1 0 -3.084967 -1.145540 -0.435632 18 1 0 -0.954868 -2.444219 0.247320 19 1 0 -0.367780 -1.234199 2.305637 20 1 0 -0.378017 1.256554 2.295702 21 1 0 -0.973224 2.446269 0.229166 22 1 0 -1.886973 -1.185204 -1.706628 23 1 0 -3.090305 1.133888 -0.464584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528832 0.9986297 0.9271384 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0824098021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002522 -0.000165 -0.001071 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582861 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065230 -0.000003020 0.000087716 2 6 -0.000456045 -0.000044377 0.000073558 3 6 0.000285809 -0.000034281 -0.000337323 4 1 -0.000042012 0.000016023 -0.000029537 5 1 0.000020752 -0.000032839 0.000022821 6 1 0.000036732 -0.000035965 -0.000068560 7 1 -0.000056796 -0.000015431 0.000045302 8 8 -0.000236163 0.000079815 0.000125468 9 8 0.000316438 0.000030451 0.000070282 10 6 -0.000109124 -0.000029130 -0.000011002 11 6 0.000135087 -0.000037060 -0.000006231 12 6 -0.000147311 0.000058798 0.000128029 13 6 0.000059926 -0.000051085 -0.000106013 14 6 -0.000060471 -0.000020440 0.000109593 15 6 0.000158351 0.000084231 -0.000107495 16 1 -0.000001577 -0.000009557 0.000013577 17 1 -0.000009498 -0.000000473 -0.000009749 18 1 0.000044019 0.000008428 -0.000021344 19 1 0.000044987 0.000009469 -0.000022350 20 1 -0.000011592 0.000004354 0.000001348 21 1 -0.000065150 0.000012668 0.000044784 22 1 0.000008595 -0.000000442 -0.000009762 23 1 0.000019813 0.000009864 0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456045 RMS 0.000106987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306909 RMS 0.000039929 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00239 0.00363 0.00455 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02376 0.02528 0.02834 0.03216 0.03511 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07203 0.07503 Eigenvalues --- 0.07547 0.07943 0.08524 0.09194 0.09446 Eigenvalues --- 0.09540 0.10107 0.10658 0.10963 0.11803 Eigenvalues --- 0.11868 0.12635 0.14564 0.18600 0.18981 Eigenvalues --- 0.23131 0.25511 0.25786 0.25892 0.28657 Eigenvalues --- 0.29188 0.29886 0.30412 0.31512 0.31911 Eigenvalues --- 0.31971 0.32742 0.33962 0.35263 0.35272 Eigenvalues --- 0.35972 0.36064 0.37274 0.38795 0.39087 Eigenvalues --- 0.41542 0.41599 0.43849 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56411 -0.55938 -0.17529 0.17403 0.15661 D29 R5 D78 D69 D50 1 -0.15569 0.12383 0.11850 -0.11683 -0.11262 RFO step: Lambda0=2.000019386D-10 Lambda=-7.86366454D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265898 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08722 -0.00002 0.00000 -0.00011 -0.00011 2.08711 R2 2.06659 0.00003 0.00000 0.00008 0.00008 2.06667 R3 2.68423 0.00003 0.00000 0.00073 0.00072 2.68495 R4 2.68491 0.00000 0.00000 -0.00079 -0.00079 2.68412 R5 2.61415 -0.00003 0.00000 0.00004 0.00004 2.61419 R6 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R7 2.62992 0.00031 0.00000 0.00288 0.00288 2.63280 R8 4.36038 0.00000 0.00000 -0.01592 -0.01592 4.34446 R9 2.04379 -0.00001 0.00000 -0.00039 -0.00039 2.04341 R10 2.63319 -0.00007 0.00000 -0.00168 -0.00168 2.63151 R11 4.33781 -0.00004 0.00000 0.01560 0.01560 4.35341 R12 2.94354 0.00002 0.00000 -0.00002 -0.00002 2.94352 R13 2.86171 0.00005 0.00000 0.00069 0.00070 2.86241 R14 2.07566 -0.00002 0.00000 0.00001 0.00001 2.07567 R15 2.07638 -0.00001 0.00000 -0.00021 -0.00021 2.07618 R16 2.86283 -0.00006 0.00000 -0.00076 -0.00076 2.86207 R17 2.07620 0.00001 0.00000 0.00020 0.00020 2.07640 R18 2.07543 0.00001 0.00000 -0.00005 -0.00005 2.07538 R19 2.61374 -0.00007 0.00000 -0.00113 -0.00113 2.61261 R20 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05769 R21 2.66722 0.00001 0.00000 0.00006 0.00005 2.66728 R22 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R23 2.61242 0.00007 0.00000 0.00110 0.00110 2.61352 R24 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05425 R25 2.05775 0.00000 0.00000 0.00010 0.00010 2.05784 A1 1.92956 0.00002 0.00000 0.00039 0.00039 1.92995 A2 1.91811 -0.00002 0.00000 -0.00043 -0.00043 1.91768 A3 1.91817 -0.00001 0.00000 -0.00044 -0.00044 1.91772 A4 1.91276 0.00001 0.00000 -0.00080 -0.00079 1.91197 A5 1.91136 0.00003 0.00000 0.00134 0.00134 1.91270 A6 1.87303 -0.00004 0.00000 -0.00008 -0.00008 1.87295 A7 2.22322 -0.00004 0.00000 -0.00314 -0.00318 2.22004 A8 1.90257 -0.00005 0.00000 -0.00162 -0.00163 1.90094 A9 1.86543 0.00002 0.00000 0.00416 0.00416 1.86959 A10 2.03330 0.00005 0.00000 -0.00145 -0.00148 2.03182 A11 1.54099 0.00004 0.00000 0.00523 0.00525 1.54623 A12 1.78577 0.00002 0.00000 0.00216 0.00216 1.78793 A13 2.21843 0.00003 0.00000 0.00345 0.00342 2.22185 A14 1.90110 0.00001 0.00000 0.00141 0.00140 1.90250 A15 1.87122 0.00000 0.00000 -0.00412 -0.00412 1.86710 A16 2.03092 0.00001 0.00000 0.00166 0.00163 2.03255 A17 1.54966 -0.00001 0.00000 -0.00447 -0.00446 1.54520 A18 1.78674 -0.00009 0.00000 -0.00329 -0.00329 1.78345 A19 1.84804 0.00009 0.00000 -0.00035 -0.00035 1.84769 A20 1.84764 -0.00002 0.00000 0.00066 0.00066 1.84830 A21 1.96904 -0.00002 0.00000 -0.00015 -0.00015 1.96890 A22 1.93695 0.00000 0.00000 -0.00020 -0.00020 1.93675 A23 1.90533 0.00002 0.00000 0.00052 0.00052 1.90585 A24 1.92258 0.00000 0.00000 -0.00056 -0.00056 1.92202 A25 1.88676 0.00000 0.00000 0.00021 0.00021 1.88697 A26 1.83774 0.00000 0.00000 0.00024 0.00024 1.83798 A27 1.96924 0.00002 0.00000 0.00020 0.00020 1.96943 A28 1.90575 -0.00001 0.00000 -0.00044 -0.00044 1.90531 A29 1.93650 0.00000 0.00000 0.00013 0.00013 1.93663 A30 1.88514 -0.00001 0.00000 -0.00023 -0.00023 1.88490 A31 1.92306 0.00000 0.00000 0.00052 0.00051 1.92357 A32 1.83874 0.00000 0.00000 -0.00022 -0.00022 1.83852 A33 1.64667 -0.00001 0.00000 -0.00147 -0.00147 1.64519 A34 1.70180 -0.00001 0.00000 -0.00336 -0.00336 1.69844 A35 1.73619 -0.00003 0.00000 -0.00124 -0.00124 1.73495 A36 2.10409 0.00003 0.00000 0.00076 0.00075 2.10484 A37 2.02336 0.00000 0.00000 0.00105 0.00104 2.02440 A38 2.07674 -0.00001 0.00000 0.00077 0.00076 2.07749 A39 2.06812 0.00003 0.00000 0.00089 0.00089 2.06901 A40 2.09715 -0.00001 0.00000 -0.00017 -0.00017 2.09698 A41 2.09050 -0.00002 0.00000 -0.00030 -0.00030 2.09019 A42 2.06970 -0.00002 0.00000 -0.00086 -0.00086 2.06885 A43 2.09009 0.00002 0.00000 0.00021 0.00021 2.09030 A44 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A45 1.64078 -0.00001 0.00000 0.00149 0.00149 1.64227 A46 1.69628 -0.00002 0.00000 0.00288 0.00288 1.69916 A47 1.73578 0.00005 0.00000 0.00155 0.00156 1.73734 A48 2.10775 -0.00002 0.00000 -0.00060 -0.00061 2.10715 A49 2.02401 0.00002 0.00000 -0.00104 -0.00104 2.02298 A50 2.07736 0.00000 0.00000 -0.00079 -0.00080 2.07655 D1 -1.79227 0.00008 0.00000 0.00306 0.00306 -1.78921 D2 2.36716 0.00006 0.00000 0.00337 0.00336 2.37052 D3 0.29302 0.00003 0.00000 0.00224 0.00224 0.29526 D4 1.78794 0.00000 0.00000 0.00125 0.00125 1.78919 D5 -2.37236 0.00003 0.00000 0.00231 0.00232 -2.37004 D6 -0.29731 0.00005 0.00000 0.00206 0.00206 -0.29525 D7 0.01026 -0.00007 0.00000 -0.01834 -0.01834 -0.00808 D8 2.59325 0.00004 0.00000 -0.00541 -0.00539 2.58786 D9 -1.76865 -0.00007 0.00000 -0.01053 -0.01051 -1.77916 D10 -2.59019 -0.00001 0.00000 -0.00555 -0.00557 -2.59576 D11 -0.00720 0.00010 0.00000 0.00737 0.00737 0.00018 D12 1.91409 0.00000 0.00000 0.00226 0.00225 1.91634 D13 1.77493 -0.00002 0.00000 -0.00928 -0.00930 1.76563 D14 -1.92526 0.00009 0.00000 0.00364 0.00364 -1.92162 D15 -0.00398 -0.00002 0.00000 -0.00148 -0.00147 -0.00545 D16 0.18896 -0.00008 0.00000 -0.00569 -0.00569 0.18327 D17 -2.47760 0.00000 0.00000 0.00611 0.00612 -2.47148 D18 2.15995 -0.00007 0.00000 -0.00063 -0.00063 2.15932 D19 -1.12458 0.00002 0.00000 0.00119 0.00119 -1.12340 D20 0.99973 0.00000 0.00000 0.00132 0.00133 1.00106 D21 3.11358 0.00000 0.00000 0.00166 0.00166 3.11524 D22 1.12222 0.00000 0.00000 0.00061 0.00061 1.12284 D23 -3.03665 -0.00002 0.00000 0.00074 0.00075 -3.03590 D24 -0.92280 -0.00002 0.00000 0.00108 0.00109 -0.92171 D25 -3.12296 0.00006 0.00000 0.00048 0.00048 -3.12248 D26 -0.99864 0.00004 0.00000 0.00062 0.00062 -0.99802 D27 1.11520 0.00004 0.00000 0.00096 0.00096 1.11616 D28 -0.17767 -0.00008 0.00000 -0.00579 -0.00579 -0.18346 D29 2.47266 0.00002 0.00000 0.00623 0.00623 2.47889 D30 -2.15506 -0.00004 0.00000 -0.00016 -0.00016 -2.15522 D31 1.12976 0.00003 0.00000 0.00106 0.00106 1.13082 D32 -0.99288 0.00000 0.00000 0.00115 0.00115 -0.99173 D33 -3.10768 0.00002 0.00000 0.00159 0.00159 -3.10610 D34 -1.11640 0.00000 0.00000 -0.00002 -0.00003 -1.11643 D35 3.04415 -0.00002 0.00000 0.00007 0.00006 3.04421 D36 0.92934 0.00000 0.00000 0.00051 0.00050 0.92984 D37 3.12913 0.00000 0.00000 -0.00039 -0.00039 3.12874 D38 1.00649 -0.00003 0.00000 -0.00030 -0.00030 1.00619 D39 -1.10832 -0.00001 0.00000 0.00014 0.00014 -1.10818 D40 -0.01112 0.00002 0.00000 -0.00158 -0.00158 -0.01270 D41 2.08528 0.00001 0.00000 -0.00205 -0.00205 2.08323 D42 -2.17878 0.00001 0.00000 -0.00251 -0.00251 -2.18128 D43 2.15611 0.00001 0.00000 -0.00259 -0.00259 2.15353 D44 -2.03068 0.00000 0.00000 -0.00306 -0.00306 -2.03373 D45 -0.01155 0.00000 0.00000 -0.00351 -0.00351 -0.01506 D46 -2.10915 0.00002 0.00000 -0.00210 -0.00210 -2.11126 D47 -0.01275 0.00001 0.00000 -0.00257 -0.00257 -0.01533 D48 2.00637 0.00001 0.00000 -0.00303 -0.00303 2.00334 D49 1.21820 -0.00003 0.00000 0.00424 0.00424 1.22244 D50 -0.54146 0.00000 0.00000 0.00004 0.00004 -0.54142 D51 3.00801 0.00002 0.00000 0.00658 0.00658 3.01458 D52 -0.95691 -0.00002 0.00000 0.00505 0.00505 -0.95186 D53 -2.71656 0.00001 0.00000 0.00084 0.00084 -2.71572 D54 0.83290 0.00003 0.00000 0.00738 0.00738 0.84028 D55 -2.95633 -0.00002 0.00000 0.00494 0.00494 -2.95139 D56 1.56720 0.00001 0.00000 0.00073 0.00073 1.56794 D57 -1.16652 0.00003 0.00000 0.00728 0.00727 -1.15925 D58 -1.20897 -0.00002 0.00000 0.00432 0.00432 -1.20465 D59 0.56013 -0.00003 0.00000 -0.00040 -0.00040 0.55973 D60 -3.00215 0.00001 0.00000 0.00628 0.00629 -2.99586 D61 2.96602 -0.00001 0.00000 0.00491 0.00491 2.97093 D62 -1.54807 -0.00002 0.00000 0.00019 0.00019 -1.54788 D63 1.17284 0.00002 0.00000 0.00687 0.00687 1.17971 D64 0.96606 -0.00001 0.00000 0.00503 0.00503 0.97109 D65 2.73515 -0.00002 0.00000 0.00031 0.00031 2.73546 D66 -0.82712 0.00002 0.00000 0.00699 0.00699 -0.82013 D67 1.15260 0.00003 0.00000 0.00096 0.00096 1.15356 D68 -1.73906 0.00003 0.00000 -0.00085 -0.00086 -1.73991 D69 -0.58554 0.00004 0.00000 0.00461 0.00462 -0.58092 D70 2.80599 0.00003 0.00000 0.00280 0.00280 2.80879 D71 2.98936 0.00000 0.00000 -0.00234 -0.00234 2.98703 D72 0.09771 -0.00001 0.00000 -0.00415 -0.00415 0.09356 D73 0.00195 -0.00004 0.00000 -0.00656 -0.00656 -0.00461 D74 -2.89234 -0.00002 0.00000 -0.00372 -0.00372 -2.89606 D75 2.89458 -0.00003 0.00000 -0.00474 -0.00474 2.88985 D76 0.00029 -0.00001 0.00000 -0.00189 -0.00189 -0.00160 D77 -1.15152 0.00004 0.00000 0.00072 0.00072 -1.15081 D78 0.57705 0.00001 0.00000 0.00415 0.00414 0.58119 D79 -2.98462 0.00000 0.00000 -0.00265 -0.00264 -2.98726 D80 1.74186 0.00002 0.00000 -0.00211 -0.00211 1.73975 D81 -2.81276 -0.00001 0.00000 0.00132 0.00132 -2.81144 D82 -0.09124 -0.00002 0.00000 -0.00547 -0.00547 -0.09671 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009821 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-3.940325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578378 -0.002485 0.174399 2 6 0 0.716378 0.695872 -0.868695 3 6 0 0.716500 -0.687479 -0.876229 4 1 0 3.470079 0.000881 -0.477269 5 1 0 2.872155 -0.009034 1.227817 6 1 0 0.390518 1.354003 -1.662551 7 1 0 0.384821 -1.338487 -1.673374 8 8 0 1.781038 -1.145081 -0.103884 9 8 0 1.782066 1.143383 -0.090812 10 6 0 -2.112739 0.778130 -0.610937 11 6 0 -2.118501 -0.779491 -0.604290 12 6 0 -1.106605 -1.367029 0.357321 13 6 0 -0.782767 -0.707027 1.528187 14 6 0 -0.786414 0.704430 1.529980 15 6 0 -1.108409 1.365772 0.358792 16 1 0 -1.932904 1.166201 -1.622638 17 1 0 -3.114920 -1.135289 -0.307849 18 1 0 -0.966539 -2.445476 0.302533 19 1 0 -0.313669 -1.246454 2.347197 20 1 0 -0.321472 1.244266 2.351019 21 1 0 -0.973579 2.445173 0.308245 22 1 0 -1.956819 -1.177282 -1.615109 23 1 0 -3.110601 1.144275 -0.332946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245616 0.000000 3 C 2.244911 1.383372 0.000000 4 H 1.104452 2.866897 2.866218 0.000000 5 H 1.093635 3.088629 3.087741 1.806912 0.000000 6 H 3.162464 1.081448 2.211836 3.566446 4.046062 7 H 3.163994 2.212703 1.081324 3.569788 4.046132 8 O 1.420817 2.259988 1.392536 2.074971 2.062661 9 O 1.420375 1.393219 2.259284 2.074621 2.062800 10 C 4.820031 2.842026 3.197341 5.638249 5.371202 11 C 4.823979 3.206735 2.849501 5.644232 5.371859 12 C 3.933769 3.013626 2.303724 4.849098 4.293302 13 C 3.691398 3.156043 2.833620 4.754965 3.733078 14 C 3.695830 2.830565 3.160064 4.758337 3.739714 15 C 3.936817 2.298987 3.011879 4.850205 4.300021 16 H 4.994681 2.794340 3.318524 5.644650 5.709191 17 H 5.824900 4.283287 3.899151 6.684445 6.282658 18 H 4.307095 3.751274 2.704193 5.126045 4.639825 19 H 3.825239 3.895586 3.429895 4.883668 3.596345 20 H 3.834214 3.427015 3.901814 4.890919 3.609930 21 H 4.315709 2.702073 3.751380 5.132027 4.653860 22 H 5.015028 3.348406 2.816467 5.668683 5.724161 23 H 5.825543 3.890226 4.277521 6.680834 6.289632 6 7 8 9 10 6 H 0.000000 7 H 2.692518 0.000000 8 O 3.257056 2.109532 0.000000 9 O 2.109770 3.258293 2.288502 0.000000 10 C 2.775575 3.441896 4.372339 3.946321 0.000000 11 C 3.459320 2.778856 3.948477 4.378987 1.557646 12 C 3.704763 2.519699 2.932653 3.853233 2.559597 13 C 3.975583 3.465832 3.070610 3.552963 2.924102 14 C 3.464010 3.975773 3.561182 3.068670 2.519543 15 C 2.516495 3.697628 3.855822 2.933674 1.514720 16 H 2.331341 3.412900 4.630551 4.018459 1.098398 17 H 4.507759 3.762199 4.900215 5.405546 2.181147 18 H 4.487673 2.637386 3.066820 4.537562 3.541164 19 H 4.830770 4.081831 3.225814 4.005910 4.010754 20 H 4.077710 4.833756 4.019463 3.224529 3.492721 21 H 2.633524 4.481980 4.543973 3.073675 2.218471 22 H 3.452484 2.347905 4.031924 4.657062 2.203704 23 H 3.750956 4.492085 5.405715 4.898655 1.098667 11 12 13 14 15 11 C 0.000000 12 C 1.514540 0.000000 13 C 2.517319 1.382534 0.000000 14 C 2.920888 2.401789 1.411463 0.000000 15 C 2.559291 2.732802 2.402088 1.383017 0.000000 16 H 2.203905 3.319678 3.841809 3.386247 2.155385 17 H 1.098781 2.128259 2.998896 3.490576 3.275028 18 H 2.219201 1.088885 2.134995 3.385407 3.814303 19 H 3.490952 2.145435 1.087111 2.167321 3.377734 20 H 4.007338 3.377887 2.167346 1.087060 2.145460 21 H 3.541472 3.814837 3.385415 2.134912 1.088962 22 H 1.098241 2.156234 3.388192 3.847372 3.329146 23 H 2.181459 3.286201 3.508554 3.010947 2.129868 16 17 18 19 20 16 H 0.000000 17 H 2.902187 0.000000 18 H 4.205277 2.589343 0.000000 19 H 4.919595 3.861170 2.458566 0.000000 20 H 4.288677 4.531579 4.269263 2.490735 0.000000 21 H 2.506867 4.217182 4.890657 4.268596 2.457711 22 H 2.343618 1.746966 2.503262 4.290057 4.926299 23 H 1.746641 2.279706 4.229320 4.552096 3.872068 21 22 23 21 H 0.000000 22 H 4.217610 0.000000 23 H 2.582697 2.892193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586725 -0.002082 0.209955 2 6 0 0.755666 0.693993 -0.887997 3 6 0 0.755935 -0.689371 -0.892528 4 1 0 3.496877 -0.000118 -0.415691 5 1 0 2.849951 -0.006345 1.271431 6 1 0 0.452905 1.350399 -1.692357 7 1 0 0.447386 -1.342108 -1.697508 8 8 0 1.797697 -1.145287 -0.088767 9 8 0 1.798463 1.143200 -0.080627 10 6 0 -2.079712 0.776777 -0.712242 11 6 0 -2.085743 -0.780826 -0.702390 12 6 0 -1.102074 -1.366268 0.289317 13 6 0 -0.812157 -0.703728 1.467617 14 6 0 -0.815783 0.707730 1.466247 15 6 0 -1.103780 1.366530 0.284817 16 1 0 -1.870709 1.162658 -1.719164 17 1 0 -3.090327 -1.135992 -0.434084 18 1 0 -0.960540 -2.444830 0.240934 19 1 0 -0.366940 -1.241374 2.301001 20 1 0 -0.374722 1.249348 2.299202 21 1 0 -0.967491 2.445820 0.235849 22 1 0 -1.894952 -1.180804 -1.707254 23 1 0 -3.085168 1.143512 -0.463983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529074 0.9988417 0.9273175 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0990116008 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001602 -0.000132 0.000804 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490583706 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016985 -0.000095965 -0.000104585 2 6 0.000379752 -0.000030280 -0.000054936 3 6 -0.000179427 0.000019666 0.000092313 4 1 0.000038039 -0.000029208 0.000014935 5 1 -0.000003293 0.000032524 -0.000007993 6 1 -0.000051965 0.000008580 0.000034624 7 1 0.000050698 0.000021148 -0.000036857 8 8 0.000044998 0.000051948 0.000036360 9 8 -0.000277283 0.000025549 0.000024976 10 6 0.000057546 -0.000003610 -0.000010021 11 6 -0.000059638 -0.000008562 0.000010388 12 6 0.000036181 -0.000019535 -0.000094047 13 6 0.000032457 0.000029686 0.000103613 14 6 -0.000007197 0.000033685 -0.000130116 15 6 -0.000042602 -0.000017829 0.000121192 16 1 -0.000034531 0.000003973 -0.000001247 17 1 0.000002278 -0.000009181 -0.000042560 18 1 -0.000042199 -0.000012048 0.000027679 19 1 -0.000000284 0.000006891 -0.000006095 20 1 -0.000003464 0.000005495 0.000008244 21 1 0.000042055 -0.000009768 -0.000017161 22 1 0.000038356 0.000003548 -0.000004507 23 1 -0.000003491 -0.000006708 0.000035797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379752 RMS 0.000074425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193881 RMS 0.000026273 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00026 0.00328 0.00388 0.00525 Eigenvalues --- 0.01346 0.01444 0.01498 0.01602 0.02302 Eigenvalues --- 0.02388 0.02529 0.02835 0.03215 0.03543 Eigenvalues --- 0.03626 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05190 0.05473 0.07198 0.07201 0.07504 Eigenvalues --- 0.07545 0.07947 0.08524 0.09196 0.09475 Eigenvalues --- 0.09546 0.10133 0.10659 0.10970 0.11803 Eigenvalues --- 0.11868 0.12645 0.14568 0.18600 0.18983 Eigenvalues --- 0.23132 0.25511 0.25813 0.25893 0.28657 Eigenvalues --- 0.29242 0.29886 0.30412 0.31512 0.31912 Eigenvalues --- 0.31975 0.32747 0.33969 0.35263 0.35272 Eigenvalues --- 0.35974 0.36065 0.37318 0.38796 0.39096 Eigenvalues --- 0.41587 0.41600 0.43849 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56166 -0.56160 0.17538 -0.17401 -0.15668 D17 R5 D78 D69 D50 1 0.15579 0.12381 0.11791 -0.11747 -0.11319 RFO step: Lambda0=9.410398044D-09 Lambda=-5.73712059D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00865301 RMS(Int)= 0.00004447 Iteration 2 RMS(Cart)= 0.00005662 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08711 0.00002 0.00000 -0.00006 -0.00006 2.08705 R2 2.06667 -0.00001 0.00000 0.00002 0.00002 2.06669 R3 2.68495 -0.00007 0.00000 0.00045 0.00046 2.68542 R4 2.68412 0.00005 0.00000 -0.00032 -0.00031 2.68380 R5 2.61419 -0.00003 0.00000 0.00000 -0.00002 2.61418 R6 2.04364 0.00000 0.00000 -0.00014 -0.00014 2.04350 R7 2.63280 -0.00019 0.00000 -0.00031 -0.00032 2.63248 R8 4.34446 0.00001 0.00000 0.00329 0.00329 4.34774 R9 2.04341 0.00000 0.00000 0.00010 0.00010 2.04351 R10 2.63151 0.00000 0.00000 -0.00031 -0.00031 2.63120 R11 4.35341 -0.00001 0.00000 -0.00223 -0.00223 4.35118 R12 2.94352 0.00000 0.00000 -0.00003 -0.00002 2.94351 R13 2.86241 0.00000 0.00000 -0.00009 -0.00009 2.86232 R14 2.07567 0.00000 0.00000 -0.00020 -0.00020 2.07547 R15 2.07618 0.00001 0.00000 0.00010 0.00010 2.07628 R16 2.86207 0.00001 0.00000 0.00011 0.00011 2.86217 R17 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R18 2.07538 0.00001 0.00000 0.00022 0.00022 2.07559 R19 2.61261 0.00008 0.00000 0.00034 0.00034 2.61295 R20 2.05769 0.00001 0.00000 0.00009 0.00009 2.05778 R21 2.66728 0.00000 0.00000 0.00001 0.00001 2.66729 R22 2.05434 -0.00001 0.00000 -0.00003 -0.00003 2.05432 R23 2.61352 -0.00010 0.00000 -0.00031 -0.00031 2.61321 R24 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R25 2.05784 0.00000 0.00000 -0.00009 -0.00009 2.05775 A1 1.92995 -0.00002 0.00000 -0.00019 -0.00019 1.92975 A2 1.91768 0.00001 0.00000 0.00014 0.00015 1.91783 A3 1.91772 0.00004 0.00000 -0.00014 -0.00014 1.91758 A4 1.91197 0.00000 0.00000 -0.00030 -0.00030 1.91166 A5 1.91270 -0.00004 0.00000 0.00019 0.00019 1.91290 A6 1.87295 0.00000 0.00000 0.00032 0.00032 1.87326 A7 2.22004 0.00000 0.00000 0.00080 0.00079 2.22083 A8 1.90094 0.00005 0.00000 0.00072 0.00073 1.90166 A9 1.86959 -0.00002 0.00000 -0.00060 -0.00062 1.86896 A10 2.03182 -0.00001 0.00000 -0.00015 -0.00015 2.03167 A11 1.54623 0.00000 0.00000 0.00011 0.00012 1.54635 A12 1.78793 -0.00006 0.00000 -0.00232 -0.00231 1.78562 A13 2.22185 -0.00001 0.00000 -0.00090 -0.00091 2.22094 A14 1.90250 -0.00001 0.00000 -0.00040 -0.00040 1.90210 A15 1.86710 0.00002 0.00000 0.00058 0.00056 1.86766 A16 2.03255 0.00001 0.00000 -0.00042 -0.00042 2.03213 A17 1.54520 0.00002 0.00000 -0.00088 -0.00087 1.54433 A18 1.78345 -0.00001 0.00000 0.00393 0.00394 1.78739 A19 1.84769 -0.00003 0.00000 0.00035 0.00035 1.84804 A20 1.84830 -0.00002 0.00000 0.00021 0.00020 1.84850 A21 1.96890 0.00002 0.00000 0.00037 0.00030 1.96920 A22 1.93675 -0.00001 0.00000 -0.00013 -0.00011 1.93664 A23 1.90585 0.00000 0.00000 -0.00034 -0.00032 1.90553 A24 1.92202 0.00000 0.00000 0.00097 0.00099 1.92301 A25 1.88697 -0.00001 0.00000 -0.00138 -0.00136 1.88561 A26 1.83798 0.00000 0.00000 0.00046 0.00045 1.83843 A27 1.96943 -0.00003 0.00000 -0.00021 -0.00027 1.96916 A28 1.90531 0.00001 0.00000 0.00021 0.00023 1.90554 A29 1.93663 0.00001 0.00000 0.00015 0.00016 1.93680 A30 1.88490 0.00002 0.00000 0.00128 0.00130 1.88620 A31 1.92357 0.00000 0.00000 -0.00094 -0.00092 1.92266 A32 1.83852 -0.00001 0.00000 -0.00045 -0.00046 1.83805 A33 1.64519 0.00001 0.00000 -0.00250 -0.00251 1.64268 A34 1.69844 -0.00002 0.00000 -0.00011 -0.00010 1.69833 A35 1.73495 0.00002 0.00000 0.00182 0.00183 1.73677 A36 2.10484 0.00000 0.00000 0.00187 0.00185 2.10669 A37 2.02440 -0.00001 0.00000 -0.00098 -0.00097 2.02344 A38 2.07749 0.00000 0.00000 -0.00054 -0.00054 2.07696 A39 2.06901 -0.00003 0.00000 0.00015 0.00014 2.06914 A40 2.09698 0.00002 0.00000 -0.00048 -0.00047 2.09650 A41 2.09019 0.00001 0.00000 -0.00002 -0.00002 2.09018 A42 2.06885 0.00003 0.00000 -0.00013 -0.00014 2.06870 A43 2.09030 -0.00001 0.00000 0.00006 0.00007 2.09037 A44 2.09637 -0.00001 0.00000 0.00057 0.00057 2.09695 A45 1.64227 0.00000 0.00000 0.00226 0.00225 1.64452 A46 1.69916 0.00000 0.00000 0.00071 0.00072 1.69988 A47 1.73734 -0.00001 0.00000 -0.00214 -0.00214 1.73520 A48 2.10715 0.00001 0.00000 -0.00198 -0.00200 2.10515 A49 2.02298 0.00000 0.00000 0.00092 0.00094 2.02391 A50 2.07655 -0.00001 0.00000 0.00069 0.00069 2.07724 D1 -1.78921 -0.00004 0.00000 -0.00252 -0.00252 -1.79173 D2 2.37052 -0.00003 0.00000 -0.00218 -0.00218 2.36834 D3 0.29526 0.00002 0.00000 -0.00243 -0.00243 0.29284 D4 1.78919 -0.00001 0.00000 0.00461 0.00461 1.79380 D5 -2.37004 -0.00003 0.00000 0.00440 0.00440 -2.36564 D6 -0.29525 -0.00005 0.00000 0.00433 0.00433 -0.29092 D7 -0.00808 0.00005 0.00000 0.00917 0.00917 0.00109 D8 2.58786 0.00003 0.00000 0.00567 0.00568 2.59353 D9 -1.77916 0.00002 0.00000 0.01028 0.01029 -1.76887 D10 -2.59576 -0.00001 0.00000 0.00656 0.00655 -2.58920 D11 0.00018 -0.00004 0.00000 0.00306 0.00306 0.00324 D12 1.91634 -0.00005 0.00000 0.00767 0.00768 1.92402 D13 1.76563 0.00004 0.00000 0.00919 0.00917 1.77481 D14 -1.92162 0.00001 0.00000 0.00569 0.00568 -1.91593 D15 -0.00545 0.00001 0.00000 0.01030 0.01030 0.00485 D16 0.18327 0.00005 0.00000 -0.00449 -0.00449 0.17879 D17 -2.47148 -0.00001 0.00000 -0.00708 -0.00708 -2.47856 D18 2.15932 0.00002 0.00000 -0.00597 -0.00598 2.15333 D19 -1.12340 0.00001 0.00000 -0.00758 -0.00755 -1.13095 D20 1.00106 0.00001 0.00000 -0.00904 -0.00904 0.99202 D21 3.11524 0.00000 0.00000 -0.00867 -0.00866 3.10658 D22 1.12284 0.00000 0.00000 -0.00681 -0.00680 1.11604 D23 -3.03590 0.00001 0.00000 -0.00828 -0.00828 -3.04418 D24 -0.92171 0.00000 0.00000 -0.00791 -0.00791 -0.92962 D25 -3.12248 -0.00002 0.00000 -0.00714 -0.00712 -3.12960 D26 -0.99802 -0.00001 0.00000 -0.00860 -0.00860 -1.00662 D27 1.11616 -0.00002 0.00000 -0.00823 -0.00823 1.10794 D28 -0.18346 0.00001 0.00000 -0.00031 -0.00031 -0.18377 D29 2.47889 -0.00002 0.00000 -0.00355 -0.00355 2.47534 D30 -2.15522 -0.00001 0.00000 -0.00264 -0.00262 -2.15784 D31 1.13082 0.00001 0.00000 -0.00738 -0.00740 1.12342 D32 -0.99173 0.00001 0.00000 -0.00878 -0.00879 -1.00052 D33 -3.10610 0.00000 0.00000 -0.00864 -0.00866 -3.11475 D34 -1.11643 0.00001 0.00000 -0.00622 -0.00623 -1.12266 D35 3.04421 0.00001 0.00000 -0.00762 -0.00761 3.03659 D36 0.92984 0.00000 0.00000 -0.00748 -0.00748 0.92236 D37 3.12874 -0.00001 0.00000 -0.00590 -0.00592 3.12282 D38 1.00619 -0.00001 0.00000 -0.00730 -0.00730 0.99889 D39 -1.10818 -0.00001 0.00000 -0.00717 -0.00717 -1.11534 D40 -0.01270 0.00000 0.00000 0.02027 0.02027 0.00757 D41 2.08323 0.00001 0.00000 0.02189 0.02189 2.10512 D42 -2.18128 0.00001 0.00000 0.02155 0.02156 -2.15973 D43 2.15353 0.00001 0.00000 0.02172 0.02172 2.17524 D44 -2.03373 0.00002 0.00000 0.02335 0.02334 -2.01040 D45 -0.01506 0.00002 0.00000 0.02301 0.02301 0.00795 D46 -2.11126 0.00001 0.00000 0.02201 0.02201 -2.08924 D47 -0.01533 0.00001 0.00000 0.02363 0.02363 0.00830 D48 2.00334 0.00002 0.00000 0.02329 0.02330 2.02665 D49 1.22244 0.00000 0.00000 -0.01308 -0.01309 1.20935 D50 -0.54142 0.00000 0.00000 -0.01495 -0.01495 -0.55637 D51 3.01458 -0.00002 0.00000 -0.01417 -0.01417 3.00041 D52 -0.95186 -0.00001 0.00000 -0.01393 -0.01393 -0.96579 D53 -2.71572 -0.00001 0.00000 -0.01579 -0.01579 -2.73151 D54 0.84028 -0.00002 0.00000 -0.01501 -0.01501 0.82527 D55 -2.95139 0.00000 0.00000 -0.01423 -0.01424 -2.96563 D56 1.56794 0.00000 0.00000 -0.01609 -0.01609 1.55184 D57 -1.15925 -0.00002 0.00000 -0.01531 -0.01532 -1.17456 D58 -1.20465 0.00001 0.00000 -0.01332 -0.01331 -1.21795 D59 0.55973 -0.00001 0.00000 -0.01463 -0.01463 0.54510 D60 -2.99586 -0.00002 0.00000 -0.01390 -0.01389 -3.00976 D61 2.97093 0.00001 0.00000 -0.01432 -0.01431 2.95662 D62 -1.54788 -0.00001 0.00000 -0.01564 -0.01563 -1.56351 D63 1.17971 -0.00002 0.00000 -0.01490 -0.01490 1.16482 D64 0.97109 0.00000 0.00000 -0.01400 -0.01400 0.95709 D65 2.73546 -0.00001 0.00000 -0.01531 -0.01532 2.72014 D66 -0.82013 -0.00002 0.00000 -0.01458 -0.01458 -0.83471 D67 1.15356 0.00000 0.00000 -0.00241 -0.00242 1.15114 D68 -1.73991 0.00000 0.00000 -0.00081 -0.00082 -1.74073 D69 -0.58092 0.00000 0.00000 0.00019 0.00020 -0.58072 D70 2.80879 0.00000 0.00000 0.00179 0.00180 2.81060 D71 2.98703 0.00001 0.00000 -0.00048 -0.00048 2.98655 D72 0.09356 0.00001 0.00000 0.00112 0.00112 0.09468 D73 -0.00461 0.00001 0.00000 0.00657 0.00657 0.00196 D74 -2.89606 0.00000 0.00000 0.00425 0.00425 -2.89181 D75 2.88985 0.00000 0.00000 0.00492 0.00491 2.89476 D76 -0.00160 0.00000 0.00000 0.00259 0.00259 0.00099 D77 -1.15081 -0.00001 0.00000 -0.00212 -0.00211 -1.15291 D78 0.58119 -0.00001 0.00000 0.00056 0.00055 0.58174 D79 -2.98726 0.00001 0.00000 -0.00022 -0.00022 -2.98748 D80 1.73975 -0.00001 0.00000 0.00014 0.00015 1.73990 D81 -2.81144 0.00000 0.00000 0.00281 0.00280 -2.80863 D82 -0.09671 0.00001 0.00000 0.00204 0.00204 -0.09467 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.039895 0.001800 NO RMS Displacement 0.008654 0.001200 NO Predicted change in Energy=-2.894358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578465 0.002055 0.174243 2 6 0 0.715710 0.690000 -0.874197 3 6 0 0.717332 -0.693360 -0.871613 4 1 0 3.471684 0.000102 -0.475293 5 1 0 2.869947 0.004671 1.228327 6 1 0 0.385084 1.342591 -1.670553 7 1 0 0.389134 -1.349792 -1.665816 8 8 0 1.782141 -1.143573 -0.095605 9 8 0 1.782645 1.145246 -0.102841 10 6 0 -2.116253 0.781018 -0.604621 11 6 0 -2.114880 -0.776608 -0.610248 12 6 0 -1.109862 -1.366749 0.357056 13 6 0 -0.786523 -0.707592 1.528745 14 6 0 -0.782729 0.703870 1.529798 15 6 0 -1.104925 1.366045 0.359330 16 1 0 -1.949977 1.177715 -1.615180 17 1 0 -3.112912 -1.139473 -0.328348 18 1 0 -0.974638 -2.445938 0.303840 19 1 0 -0.321715 -1.249029 2.348854 20 1 0 -0.314262 1.241755 2.350150 21 1 0 -0.965065 2.444672 0.307004 22 1 0 -1.939875 -1.165882 -1.622288 23 1 0 -3.112530 1.140028 -0.311835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245519 0.000000 3 C 2.245270 1.383364 0.000000 4 H 1.104418 2.868881 2.867824 0.000000 5 H 1.093646 3.087236 3.087191 1.806773 0.000000 6 H 3.164053 1.081375 2.212192 3.571838 4.045749 7 H 3.163303 2.212253 1.081376 3.569548 4.045376 8 O 1.421061 2.259529 1.392372 2.075262 2.062664 9 O 1.420208 1.393051 2.259729 2.074349 2.062800 10 C 4.822218 2.846220 3.205351 5.643721 5.368855 11 C 4.821746 3.198882 2.845464 5.641914 5.370220 12 C 3.938375 3.013123 2.302545 4.853004 4.298696 13 C 3.696136 3.159763 2.832579 4.759131 3.737291 14 C 3.691571 2.832791 3.157405 4.755597 3.731194 15 C 3.932187 2.300726 3.012805 4.848479 4.290467 16 H 5.009093 2.809414 3.341908 5.663967 5.717800 17 H 5.826445 4.278232 3.894216 6.684095 6.287043 18 H 4.316713 3.752220 2.704807 5.134194 4.651989 19 H 3.834735 3.901813 3.429256 4.891422 3.607499 20 H 3.826134 3.429533 3.897258 4.884488 3.595560 21 H 4.305881 2.701687 3.750579 5.125685 4.637861 22 H 5.000700 3.325066 2.801345 5.653325 5.712319 23 H 5.823975 3.895407 4.282815 6.684162 6.281016 6 7 8 9 10 6 H 0.000000 7 H 2.692390 0.000000 8 O 3.257797 2.109161 0.000000 9 O 2.109465 3.257296 2.288831 0.000000 10 C 2.776375 3.455930 4.377285 3.947892 0.000000 11 C 3.444571 2.777203 3.947949 4.375122 1.557636 12 C 3.699538 2.517794 2.935710 3.858525 2.559403 13 C 3.976358 3.464075 3.070282 3.563104 2.921539 14 C 3.466121 3.975266 3.554369 3.072697 2.517932 15 C 2.518154 3.702594 3.852312 2.932647 1.514675 16 H 2.341529 3.444169 4.650398 4.027493 1.098293 17 H 4.494233 3.754648 4.900585 5.407151 2.181270 18 H 4.483305 2.634570 3.074987 4.545834 3.541445 19 H 4.834428 4.078362 3.226874 4.021405 4.008050 20 H 4.082316 4.831032 4.008294 3.228545 3.491435 21 H 2.635947 4.485960 4.537041 3.066984 2.219018 22 H 3.420555 2.336664 4.023017 4.637584 2.203900 23 H 3.757718 4.504900 5.405497 4.899637 1.098717 11 12 13 14 15 11 C 0.000000 12 C 1.514598 0.000000 13 C 2.518847 1.382712 0.000000 14 C 2.923395 2.402041 1.411467 0.000000 15 C 2.559502 2.732799 2.401850 1.382853 0.000000 16 H 2.203737 3.327131 3.846073 3.387903 2.155985 17 H 1.098729 2.129236 3.007890 3.504337 3.283677 18 H 2.218643 1.088930 2.134860 3.385424 3.814613 19 H 3.492121 2.145296 1.087097 2.167303 3.377905 20 H 4.009984 3.377824 2.167415 1.087087 2.145685 21 H 3.541196 3.814499 3.385454 2.135150 1.088914 22 H 1.098356 2.155707 3.386630 3.843255 3.321838 23 H 2.181249 3.277502 3.494530 3.001636 2.128855 16 17 18 19 20 16 H 0.000000 17 H 2.894428 0.000000 18 H 4.214830 2.584324 0.000000 19 H 4.924824 3.869134 2.457841 0.000000 20 H 4.289931 4.547202 4.268789 2.490795 0.000000 21 H 2.504002 4.226466 4.890621 4.269248 2.458658 22 H 2.343630 1.746709 2.506032 4.288977 4.921341 23 H 1.746900 2.279560 4.220046 4.536023 3.863523 21 22 23 21 H 0.000000 22 H 4.208150 0.000000 23 H 2.587792 2.899936 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586540 0.000249 0.211254 2 6 0 0.755647 0.691815 -0.889619 3 6 0 0.756556 -0.691548 -0.890478 4 1 0 3.498420 -0.000551 -0.411814 5 1 0 2.846987 0.000065 1.273435 6 1 0 0.448815 1.346578 -1.693678 7 1 0 0.451487 -1.345810 -1.695617 8 8 0 1.797945 -1.144274 -0.084719 9 8 0 1.799713 1.144556 -0.086162 10 6 0 -2.082961 0.783668 -0.702971 11 6 0 -2.082141 -0.773939 -0.712485 12 6 0 -1.106191 -1.367041 0.282381 13 6 0 -0.817047 -0.710997 1.464707 14 6 0 -0.812636 0.700455 1.469432 15 6 0 -1.100067 1.365736 0.291693 16 1 0 -1.886941 1.182810 -1.707216 17 1 0 -3.088176 -1.136978 -0.460888 18 1 0 -0.969961 -2.446166 0.230431 19 1 0 -0.376737 -1.254738 2.296725 20 1 0 -0.368180 1.236031 2.304522 21 1 0 -0.958236 2.444416 0.246212 22 1 0 -1.877712 -1.160767 -1.719937 23 1 0 -3.087230 1.142474 -0.438620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525677 0.9985698 0.9271178 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0573307028 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001781 0.000123 0.000271 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584806 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044686 -0.000250966 -0.000058292 2 6 0.000202317 -0.000045884 0.000008971 3 6 -0.000105373 0.000049421 -0.000130119 4 1 0.000035980 -0.000042847 0.000001776 5 1 0.000009535 0.000031660 0.000003662 6 1 0.000027716 -0.000016023 -0.000019604 7 1 -0.000046548 0.000006523 0.000007992 8 8 0.000101295 0.000179503 0.000099798 9 8 -0.000329148 0.000106222 0.000075168 10 6 0.000027801 0.000017274 -0.000001588 11 6 -0.000013730 -0.000007082 -0.000006046 12 6 -0.000022121 -0.000033484 0.000011077 13 6 0.000045226 0.000006914 0.000035730 14 6 -0.000026846 0.000034140 -0.000068162 15 6 0.000028567 -0.000029029 0.000035517 16 1 0.000005783 -0.000009181 -0.000000632 17 1 0.000005955 0.000001657 -0.000004685 18 1 0.000005162 -0.000003544 0.000003930 19 1 0.000010871 0.000001128 -0.000009149 20 1 0.000009474 -0.000002993 -0.000003106 21 1 -0.000015631 0.000000734 0.000022849 22 1 0.000001222 -0.000006916 -0.000001373 23 1 -0.000002191 0.000012773 -0.000003711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329148 RMS 0.000070717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169873 RMS 0.000029534 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00062 0.00232 0.00372 0.00543 Eigenvalues --- 0.01344 0.01446 0.01496 0.01604 0.02303 Eigenvalues --- 0.02424 0.02539 0.02839 0.03213 0.03541 Eigenvalues --- 0.03629 0.04080 0.04362 0.04651 0.05187 Eigenvalues --- 0.05191 0.05474 0.07186 0.07207 0.07506 Eigenvalues --- 0.07541 0.07949 0.08525 0.09189 0.09516 Eigenvalues --- 0.09611 0.10143 0.10659 0.10986 0.11804 Eigenvalues --- 0.11868 0.12668 0.14570 0.18603 0.18982 Eigenvalues --- 0.23164 0.25511 0.25833 0.25894 0.28658 Eigenvalues --- 0.29288 0.29887 0.30412 0.31512 0.31912 Eigenvalues --- 0.31981 0.32751 0.33972 0.35264 0.35272 Eigenvalues --- 0.35974 0.36065 0.37365 0.38796 0.39105 Eigenvalues --- 0.41585 0.41604 0.43849 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56247 0.56139 0.17515 -0.17359 -0.15769 D29 R5 D78 D69 D50 1 0.15630 -0.12358 -0.11772 0.11718 0.11242 RFO step: Lambda0=1.488741484D-08 Lambda=-3.30956897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362176 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08705 0.00003 0.00000 0.00017 0.00017 2.08722 R2 2.06669 0.00000 0.00000 -0.00010 -0.00010 2.06659 R3 2.68542 -0.00015 0.00000 -0.00127 -0.00126 2.68415 R4 2.68380 0.00017 0.00000 0.00095 0.00095 2.68476 R5 2.61418 -0.00007 0.00000 0.00001 0.00001 2.61419 R6 2.04350 0.00000 0.00000 0.00005 0.00005 2.04355 R7 2.63248 -0.00012 0.00000 -0.00037 -0.00037 2.63211 R8 4.34774 -0.00001 0.00000 0.00064 0.00064 4.34838 R9 2.04351 0.00000 0.00000 0.00002 0.00002 2.04353 R10 2.63120 0.00006 0.00000 0.00103 0.00103 2.63223 R11 4.35118 -0.00002 0.00000 -0.00216 -0.00216 4.34902 R12 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R13 2.86232 -0.00001 0.00000 -0.00010 -0.00010 2.86222 R14 2.07547 0.00000 0.00000 0.00005 0.00005 2.07553 R15 2.07628 0.00001 0.00000 0.00001 0.00001 2.07628 R16 2.86217 0.00000 0.00000 0.00007 0.00007 2.86224 R17 2.07630 -0.00001 0.00000 -0.00001 -0.00001 2.07629 R18 2.07559 0.00000 0.00000 -0.00007 -0.00007 2.07553 R19 2.61295 0.00002 0.00000 0.00007 0.00007 2.61302 R20 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R21 2.66729 0.00000 0.00000 -0.00002 -0.00002 2.66727 R22 2.05432 0.00000 0.00000 -0.00003 -0.00003 2.05428 R23 2.61321 -0.00006 0.00000 -0.00014 -0.00014 2.61307 R24 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R25 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 A1 1.92975 -0.00002 0.00000 0.00023 0.00023 1.92999 A2 1.91783 0.00000 0.00000 0.00004 0.00004 1.91787 A3 1.91758 0.00006 0.00000 0.00032 0.00032 1.91790 A4 1.91166 0.00002 0.00000 0.00075 0.00076 1.91242 A5 1.91290 -0.00002 0.00000 -0.00077 -0.00077 1.91213 A6 1.87326 -0.00005 0.00000 -0.00060 -0.00061 1.87265 A7 2.22083 -0.00002 0.00000 -0.00007 -0.00007 2.22076 A8 1.90166 0.00005 0.00000 0.00008 0.00007 1.90174 A9 1.86896 -0.00001 0.00000 -0.00055 -0.00056 1.86840 A10 2.03167 0.00000 0.00000 0.00080 0.00080 2.03247 A11 1.54635 0.00003 0.00000 -0.00036 -0.00036 1.54600 A12 1.78562 -0.00008 0.00000 -0.00055 -0.00055 1.78507 A13 2.22094 0.00001 0.00000 0.00024 0.00024 2.22118 A14 1.90210 -0.00003 0.00000 -0.00065 -0.00065 1.90145 A15 1.86766 0.00003 0.00000 0.00068 0.00067 1.86833 A16 2.03213 0.00003 0.00000 0.00036 0.00036 2.03249 A17 1.54433 0.00000 0.00000 0.00117 0.00117 1.54550 A18 1.78739 -0.00004 0.00000 -0.00195 -0.00194 1.78545 A19 1.84804 0.00004 0.00000 -0.00042 -0.00043 1.84761 A20 1.84850 -0.00002 0.00000 -0.00111 -0.00113 1.84737 A21 1.96920 0.00000 0.00000 -0.00008 -0.00009 1.96911 A22 1.93664 0.00000 0.00000 0.00002 0.00002 1.93666 A23 1.90553 0.00000 0.00000 0.00009 0.00009 1.90562 A24 1.92301 0.00000 0.00000 -0.00028 -0.00027 1.92274 A25 1.88561 -0.00001 0.00000 0.00045 0.00045 1.88606 A26 1.83843 0.00000 0.00000 -0.00018 -0.00018 1.83825 A27 1.96916 -0.00002 0.00000 0.00011 0.00010 1.96926 A28 1.90554 0.00001 0.00000 0.00000 0.00001 1.90555 A29 1.93680 0.00001 0.00000 -0.00009 -0.00009 1.93671 A30 1.88620 0.00001 0.00000 -0.00037 -0.00037 1.88583 A31 1.92266 0.00000 0.00000 0.00015 0.00015 1.92281 A32 1.83805 0.00000 0.00000 0.00020 0.00020 1.83825 A33 1.64268 0.00000 0.00000 0.00129 0.00129 1.64397 A34 1.69833 -0.00003 0.00000 0.00014 0.00014 1.69847 A35 1.73677 0.00001 0.00000 -0.00059 -0.00059 1.73618 A36 2.10669 0.00001 0.00000 -0.00069 -0.00069 2.10600 A37 2.02344 0.00000 0.00000 0.00022 0.00022 2.02366 A38 2.07696 0.00000 0.00000 0.00012 0.00012 2.07708 A39 2.06914 -0.00001 0.00000 -0.00026 -0.00026 2.06888 A40 2.09650 0.00001 0.00000 0.00022 0.00022 2.09672 A41 2.09018 0.00001 0.00000 0.00009 0.00009 2.09026 A42 2.06870 0.00002 0.00000 0.00030 0.00029 2.06900 A43 2.09037 -0.00001 0.00000 -0.00015 -0.00015 2.09022 A44 2.09695 -0.00001 0.00000 -0.00030 -0.00030 2.09664 A45 1.64452 0.00001 0.00000 -0.00084 -0.00084 1.64368 A46 1.69988 -0.00001 0.00000 -0.00104 -0.00104 1.69884 A47 1.73520 0.00001 0.00000 0.00092 0.00092 1.73612 A48 2.10515 0.00001 0.00000 0.00092 0.00091 2.10606 A49 2.02391 0.00000 0.00000 -0.00017 -0.00017 2.02374 A50 2.07724 -0.00001 0.00000 -0.00033 -0.00032 2.07692 D1 -1.79173 -0.00003 0.00000 0.00684 0.00684 -1.78489 D2 2.36834 -0.00002 0.00000 0.00604 0.00603 2.37438 D3 0.29284 0.00002 0.00000 0.00689 0.00689 0.29972 D4 1.79380 -0.00003 0.00000 -0.00863 -0.00863 1.78517 D5 -2.36564 -0.00003 0.00000 -0.00863 -0.00863 -2.37427 D6 -0.29092 -0.00004 0.00000 -0.00850 -0.00850 -0.29943 D7 0.00109 -0.00001 0.00000 -0.00091 -0.00091 0.00018 D8 2.59353 0.00001 0.00000 -0.00095 -0.00095 2.59258 D9 -1.76887 -0.00003 0.00000 -0.00316 -0.00316 -1.77202 D10 -2.58920 -0.00006 0.00000 -0.00275 -0.00275 -2.59195 D11 0.00324 -0.00004 0.00000 -0.00279 -0.00279 0.00045 D12 1.92402 -0.00008 0.00000 -0.00500 -0.00500 1.91903 D13 1.77481 0.00001 0.00000 -0.00188 -0.00188 1.77292 D14 -1.91593 0.00003 0.00000 -0.00193 -0.00193 -1.91786 D15 0.00485 -0.00001 0.00000 -0.00413 -0.00413 0.00072 D16 0.17879 0.00004 0.00000 0.00686 0.00686 0.18565 D17 -2.47856 0.00001 0.00000 0.00552 0.00552 -2.47303 D18 2.15333 0.00001 0.00000 0.00601 0.00601 2.15934 D19 -1.13095 0.00001 0.00000 0.00313 0.00313 -1.12782 D20 0.99202 0.00002 0.00000 0.00373 0.00372 0.99574 D21 3.10658 0.00001 0.00000 0.00333 0.00333 3.10991 D22 1.11604 0.00000 0.00000 0.00280 0.00280 1.11884 D23 -3.04418 0.00001 0.00000 0.00340 0.00340 -3.04078 D24 -0.92962 -0.00001 0.00000 0.00301 0.00301 -0.92661 D25 -3.12960 0.00000 0.00000 0.00349 0.00350 -3.12610 D26 -1.00662 0.00001 0.00000 0.00409 0.00409 -1.00253 D27 1.10794 -0.00001 0.00000 0.00370 0.00370 1.11164 D28 -0.18377 -0.00001 0.00000 -0.00264 -0.00264 -0.18641 D29 2.47534 0.00000 0.00000 -0.00268 -0.00268 2.47266 D30 -2.15784 -0.00001 0.00000 -0.00224 -0.00224 -2.16009 D31 1.12342 0.00002 0.00000 0.00295 0.00295 1.12637 D32 -1.00052 0.00001 0.00000 0.00338 0.00338 -0.99713 D33 -3.11475 0.00002 0.00000 0.00337 0.00337 -3.11138 D34 -1.12266 0.00000 0.00000 0.00212 0.00211 -1.12054 D35 3.03659 0.00000 0.00000 0.00255 0.00255 3.03914 D36 0.92236 0.00001 0.00000 0.00253 0.00253 0.92489 D37 3.12282 -0.00003 0.00000 0.00163 0.00163 3.12445 D38 0.99889 -0.00003 0.00000 0.00207 0.00206 1.00096 D39 -1.11534 -0.00002 0.00000 0.00205 0.00205 -1.11330 D40 0.00757 -0.00001 0.00000 -0.00776 -0.00776 -0.00019 D41 2.10512 0.00000 0.00000 -0.00816 -0.00816 2.09696 D42 -2.15973 0.00000 0.00000 -0.00796 -0.00796 -2.16769 D43 2.17524 0.00000 0.00000 -0.00817 -0.00817 2.16707 D44 -2.01040 0.00000 0.00000 -0.00857 -0.00857 -2.01897 D45 0.00795 0.00000 0.00000 -0.00838 -0.00838 -0.00043 D46 -2.08924 0.00000 0.00000 -0.00833 -0.00833 -2.09757 D47 0.00830 0.00000 0.00000 -0.00873 -0.00873 -0.00043 D48 2.02665 0.00000 0.00000 -0.00854 -0.00854 2.01811 D49 1.20935 0.00000 0.00000 0.00444 0.00444 1.21378 D50 -0.55637 0.00001 0.00000 0.00601 0.00601 -0.55037 D51 3.00041 0.00001 0.00000 0.00501 0.00501 3.00542 D52 -0.96579 0.00000 0.00000 0.00469 0.00469 -0.96111 D53 -2.73151 0.00001 0.00000 0.00625 0.00626 -2.72525 D54 0.82527 0.00001 0.00000 0.00526 0.00526 0.83053 D55 -2.96563 0.00000 0.00000 0.00480 0.00480 -2.96083 D56 1.55184 0.00001 0.00000 0.00637 0.00637 1.55821 D57 -1.17456 0.00001 0.00000 0.00538 0.00538 -1.16919 D58 -1.21795 0.00002 0.00000 0.00476 0.00476 -1.21319 D59 0.54510 -0.00001 0.00000 0.00559 0.00559 0.55069 D60 -3.00976 0.00000 0.00000 0.00472 0.00472 -3.00503 D61 2.95662 0.00002 0.00000 0.00494 0.00494 2.96156 D62 -1.56351 -0.00001 0.00000 0.00577 0.00577 -1.55774 D63 1.16482 0.00000 0.00000 0.00491 0.00491 1.16972 D64 0.95709 0.00002 0.00000 0.00483 0.00483 0.96192 D65 2.72014 -0.00001 0.00000 0.00566 0.00566 2.72581 D66 -0.83471 0.00000 0.00000 0.00480 0.00480 -0.82992 D67 1.15114 0.00000 0.00000 0.00113 0.00113 1.15227 D68 -1.74073 0.00000 0.00000 0.00093 0.00093 -1.73980 D69 -0.58072 0.00002 0.00000 -0.00033 -0.00033 -0.58105 D70 2.81060 0.00002 0.00000 -0.00053 -0.00053 2.81007 D71 2.98655 0.00000 0.00000 0.00055 0.00055 2.98709 D72 0.09468 0.00000 0.00000 0.00035 0.00035 0.09503 D73 0.00196 -0.00001 0.00000 -0.00196 -0.00196 0.00000 D74 -2.89181 0.00000 0.00000 -0.00121 -0.00121 -2.89301 D75 2.89476 -0.00001 0.00000 -0.00175 -0.00175 2.89302 D76 0.00099 0.00000 0.00000 -0.00099 -0.00099 0.00000 D77 -1.15291 0.00000 0.00000 0.00067 0.00067 -1.15224 D78 0.58174 0.00000 0.00000 -0.00076 -0.00076 0.58098 D79 -2.98748 0.00000 0.00000 0.00031 0.00031 -2.98717 D80 1.73990 -0.00001 0.00000 -0.00007 -0.00007 1.73983 D81 -2.80863 -0.00001 0.00000 -0.00150 -0.00150 -2.81013 D82 -0.09467 -0.00001 0.00000 -0.00043 -0.00043 -0.09510 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016087 0.001800 NO RMS Displacement 0.003622 0.001200 NO Predicted change in Energy=-1.647253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578909 -0.000301 0.173710 2 6 0 0.716640 0.691994 -0.871208 3 6 0 0.716578 -0.691376 -0.871882 4 1 0 3.468544 -0.000341 -0.480881 5 1 0 2.876039 -0.000448 1.226163 6 1 0 0.388188 1.346818 -1.666663 7 1 0 0.388319 -1.345749 -1.667776 8 8 0 1.780865 -1.144028 -0.095598 9 8 0 1.781162 1.144155 -0.095072 10 6 0 -2.115176 0.780060 -0.607297 11 6 0 -2.115994 -0.777599 -0.608542 12 6 0 -1.108437 -1.366582 0.356882 13 6 0 -0.785530 -0.707160 1.528585 14 6 0 -0.784860 0.704297 1.529812 15 6 0 -1.107127 1.366224 0.359312 16 1 0 -1.943614 1.173706 -1.618196 17 1 0 -3.113418 -1.138275 -0.321737 18 1 0 -0.971474 -2.445524 0.303193 19 1 0 -0.319050 -1.247742 2.348286 20 1 0 -0.317856 1.242971 2.350472 21 1 0 -0.969113 2.445139 0.307816 22 1 0 -1.945282 -1.169861 -1.620124 23 1 0 -3.112316 1.141393 -0.320348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244810 0.000000 3 C 2.244799 1.383370 0.000000 4 H 1.104509 2.864377 2.864215 0.000000 5 H 1.093592 3.088923 3.089086 1.806949 0.000000 6 H 3.162430 1.081399 2.212182 3.565040 4.046353 7 H 3.162274 2.212399 1.081389 3.564635 4.046414 8 O 1.420392 2.259452 1.392917 2.074783 2.062580 9 O 1.420713 1.392854 2.259634 2.075085 2.062652 10 C 4.822174 2.845450 3.202180 5.639409 5.374290 11 C 4.822679 3.201955 2.846094 5.639814 5.374989 12 C 3.936597 3.012780 2.301401 4.849456 4.300933 13 C 3.695238 3.158030 2.831752 4.757593 3.741388 14 C 3.694647 2.831882 3.157588 4.757189 3.740461 15 C 3.935569 2.301063 3.012550 4.848731 4.299399 16 H 5.004242 2.804815 3.333487 5.653612 5.718223 17 H 5.826065 4.280321 3.895029 6.681500 6.290011 18 H 4.312899 3.751395 2.703212 5.129079 4.651196 19 H 3.831848 3.898765 3.428054 4.889383 3.608808 20 H 3.830831 3.428262 3.898118 4.888682 3.607093 21 H 4.311221 2.702846 3.751129 5.127886 4.648596 22 H 5.005398 3.333648 2.806120 5.654658 5.719616 23 H 5.825599 3.894395 4.280615 6.681096 6.289347 6 7 8 9 10 6 H 0.000000 7 H 2.692566 0.000000 8 O 3.257623 2.109885 0.000000 9 O 2.109822 3.257764 2.288183 0.000000 10 C 2.776743 3.451255 4.375281 3.946693 0.000000 11 C 3.450173 2.777833 3.947517 4.375456 1.557660 12 C 3.700967 2.517926 2.932974 3.854587 2.559537 13 C 3.975682 3.464453 3.068421 3.556900 2.922631 14 C 3.465015 3.975375 3.555448 3.068907 2.518475 15 C 2.518118 3.701384 3.853415 2.932233 1.514624 16 H 2.338721 3.433369 4.643483 4.024268 1.098321 17 H 4.499528 3.757264 4.899508 5.405347 2.181293 18 H 4.484514 2.635007 3.070553 4.541081 3.541389 19 H 4.832364 4.079060 3.223813 4.012737 4.009179 20 H 4.080031 4.831818 4.010692 3.224333 3.491854 21 H 2.635743 4.485132 4.539520 3.069021 2.218869 22 H 3.432334 2.340705 4.026042 4.644010 2.203831 23 H 3.756100 4.500654 5.405264 4.898661 1.098722 11 12 13 14 15 11 C 0.000000 12 C 1.514634 0.000000 13 C 2.518414 1.382748 0.000000 14 C 2.922413 2.401876 1.411459 0.000000 15 C 2.559402 2.732807 2.401988 1.382777 0.000000 16 H 2.203794 3.324382 3.844613 3.387184 2.155763 17 H 1.098726 2.128989 3.004765 3.499356 3.280480 18 H 2.218819 1.088925 2.134963 3.385379 3.814574 19 H 3.491830 2.145448 1.087080 2.167334 3.377855 20 H 4.008962 3.377749 2.167310 1.087081 2.145427 21 H 3.541340 3.814581 3.385406 2.134890 1.088924 22 H 1.098321 2.155820 3.387253 3.844625 3.324515 23 H 2.181340 3.280870 3.499948 3.005195 2.129148 16 17 18 19 20 16 H 0.000000 17 H 2.897327 0.000000 18 H 4.211368 2.585993 0.000000 19 H 4.922967 3.866458 2.458200 0.000000 20 H 4.289314 4.541608 4.268907 2.490714 0.000000 21 H 2.505138 4.223178 4.890665 4.268896 2.458005 22 H 2.343568 1.746811 2.504948 4.289403 4.922998 23 H 1.746803 2.279669 4.223503 4.542236 3.866860 21 22 23 21 H 0.000000 22 H 4.211660 0.000000 23 H 2.586051 2.897116 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587477 -0.000293 0.208284 2 6 0 0.755900 0.692118 -0.889471 3 6 0 0.755880 -0.691252 -0.890329 4 1 0 3.495502 -0.000236 -0.420548 5 1 0 2.854330 -0.000575 1.268819 6 1 0 0.450364 1.347042 -1.693924 7 1 0 0.450570 -1.345524 -1.695387 8 8 0 1.797495 -1.143994 -0.083930 9 8 0 1.797740 1.144189 -0.083094 10 6 0 -2.082316 0.780114 -0.706794 11 6 0 -2.083074 -0.777545 -0.708267 12 6 0 -1.103582 -1.366642 0.285552 13 6 0 -0.814389 -0.707372 1.466112 14 6 0 -0.813778 0.704086 1.467544 15 6 0 -1.102385 1.366163 0.288378 16 1 0 -1.881866 1.173896 -1.712311 17 1 0 -3.088300 -1.138270 -0.450205 18 1 0 -0.965120 -2.445576 0.235667 19 1 0 -0.371578 -1.248056 2.298772 20 1 0 -0.370487 1.242657 2.301319 21 1 0 -0.962970 2.445086 0.240999 22 1 0 -1.883441 -1.169670 -1.714594 23 1 0 -3.087274 1.141398 -0.448485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532473 0.9988820 0.9273081 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1172837245 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000991 -0.000129 -0.000246 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586435 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028661 0.000102693 -0.000043843 2 6 0.000037136 -0.000000630 -0.000015775 3 6 0.000067714 0.000016636 0.000029300 4 1 0.000008344 0.000017944 0.000005257 5 1 -0.000007496 -0.000011189 -0.000001587 6 1 0.000000818 0.000004771 0.000003206 7 1 0.000002412 0.000012085 -0.000006594 8 8 -0.000096927 -0.000074106 0.000005055 9 8 0.000008401 -0.000067210 0.000019967 10 6 0.000004802 -0.000002601 -0.000002274 11 6 -0.000001419 -0.000007331 -0.000000355 12 6 -0.000001542 -0.000002135 0.000007915 13 6 0.000006525 0.000005086 -0.000005728 14 6 0.000003820 0.000005611 -0.000004794 15 6 -0.000006823 0.000000114 0.000014755 16 1 -0.000002807 0.000001059 -0.000001694 17 1 0.000000478 -0.000004367 -0.000008053 18 1 -0.000003241 -0.000001250 0.000009741 19 1 0.000002425 0.000002014 -0.000002052 20 1 0.000000540 -0.000000473 0.000000308 21 1 -0.000003149 0.000000805 -0.000003145 22 1 0.000006530 0.000001555 -0.000001186 23 1 0.000002121 0.000000921 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102693 RMS 0.000024747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074599 RMS 0.000011849 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00051 0.00215 0.00346 0.00549 Eigenvalues --- 0.01344 0.01446 0.01496 0.01604 0.02303 Eigenvalues --- 0.02428 0.02539 0.02836 0.03212 0.03536 Eigenvalues --- 0.03628 0.04080 0.04362 0.04651 0.05184 Eigenvalues --- 0.05191 0.05473 0.07146 0.07204 0.07506 Eigenvalues --- 0.07527 0.07952 0.08525 0.09182 0.09519 Eigenvalues --- 0.09612 0.10154 0.10659 0.10988 0.11804 Eigenvalues --- 0.11868 0.12665 0.14569 0.18602 0.18974 Eigenvalues --- 0.23147 0.25511 0.25832 0.25894 0.28658 Eigenvalues --- 0.29261 0.29886 0.30412 0.31512 0.31913 Eigenvalues --- 0.31977 0.32754 0.33974 0.35264 0.35272 Eigenvalues --- 0.35974 0.36065 0.37340 0.38796 0.39101 Eigenvalues --- 0.41584 0.41604 0.43850 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 -0.56348 -0.55998 -0.17527 0.17434 0.15528 D29 R5 D78 D69 D50 1 -0.15467 0.12345 0.11758 -0.11751 -0.11276 RFO step: Lambda0=5.010523253D-09 Lambda=-2.91281859D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092085 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08722 0.00000 0.00000 0.00004 0.00004 2.08726 R2 2.06659 -0.00001 0.00000 -0.00005 -0.00005 2.06654 R3 2.68415 0.00005 0.00000 0.00043 0.00043 2.68459 R4 2.68476 -0.00007 0.00000 -0.00056 -0.00056 2.68420 R5 2.61419 -0.00001 0.00000 0.00006 0.00006 2.61425 R6 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R7 2.63211 -0.00004 0.00000 -0.00003 -0.00003 2.63209 R8 4.34838 0.00000 0.00000 0.00035 0.00035 4.34872 R9 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R10 2.63223 -0.00006 0.00000 -0.00009 -0.00009 2.63214 R11 4.34902 0.00000 0.00000 -0.00091 -0.00091 4.34811 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.86222 0.00000 0.00000 0.00000 0.00000 2.86223 R14 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R15 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07551 R19 2.61302 0.00000 0.00000 0.00005 0.00005 2.61306 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.66727 0.00000 0.00000 -0.00003 -0.00003 2.66724 R22 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R23 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R24 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R25 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 A1 1.92999 0.00000 0.00000 0.00008 0.00008 1.93007 A2 1.91787 0.00002 0.00000 0.00011 0.00011 1.91798 A3 1.91790 -0.00001 0.00000 0.00001 0.00001 1.91792 A4 1.91242 -0.00002 0.00000 -0.00033 -0.00033 1.91209 A5 1.91213 0.00000 0.00000 0.00016 0.00016 1.91229 A6 1.87265 0.00002 0.00000 -0.00005 -0.00005 1.87260 A7 2.22076 0.00000 0.00000 0.00026 0.00026 2.22102 A8 1.90174 0.00000 0.00000 -0.00025 -0.00025 1.90149 A9 1.86840 0.00000 0.00000 -0.00010 -0.00010 1.86830 A10 2.03247 0.00000 0.00000 0.00018 0.00018 2.03265 A11 1.54600 0.00001 0.00000 -0.00021 -0.00021 1.54579 A12 1.78507 -0.00002 0.00000 0.00000 0.00000 1.78507 A13 2.22118 -0.00001 0.00000 -0.00041 -0.00041 2.22077 A14 1.90145 0.00002 0.00000 0.00017 0.00017 1.90162 A15 1.86833 0.00000 0.00000 0.00012 0.00012 1.86845 A16 2.03249 0.00000 0.00000 0.00014 0.00014 2.03263 A17 1.54550 0.00001 0.00000 0.00066 0.00066 1.54616 A18 1.78545 -0.00003 0.00000 -0.00070 -0.00069 1.78476 A19 1.84761 -0.00004 0.00000 -0.00051 -0.00051 1.84710 A20 1.84737 -0.00001 0.00000 -0.00011 -0.00011 1.84726 A21 1.96911 0.00000 0.00000 0.00006 0.00006 1.96917 A22 1.93666 0.00000 0.00000 0.00003 0.00003 1.93669 A23 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A24 1.92274 0.00000 0.00000 -0.00006 -0.00006 1.92268 A25 1.88606 0.00000 0.00000 -0.00001 -0.00001 1.88605 A26 1.83825 0.00000 0.00000 -0.00004 -0.00004 1.83820 A27 1.96926 0.00000 0.00000 -0.00007 -0.00007 1.96918 A28 1.90555 0.00000 0.00000 0.00006 0.00006 1.90561 A29 1.93671 0.00000 0.00000 -0.00006 -0.00006 1.93665 A30 1.88583 0.00000 0.00000 0.00005 0.00005 1.88588 A31 1.92281 0.00000 0.00000 -0.00001 0.00000 1.92280 A32 1.83825 0.00000 0.00000 0.00003 0.00003 1.83829 A33 1.64397 0.00000 0.00000 0.00019 0.00019 1.64416 A34 1.69847 -0.00001 0.00000 0.00016 0.00016 1.69863 A35 1.73618 0.00000 0.00000 -0.00004 -0.00004 1.73614 A36 2.10600 0.00000 0.00000 -0.00009 -0.00009 2.10591 A37 2.02366 0.00000 0.00000 0.00007 0.00007 2.02372 A38 2.07708 0.00000 0.00000 -0.00011 -0.00011 2.07697 A39 2.06888 0.00000 0.00000 0.00003 0.00003 2.06891 A40 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09671 A41 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A42 2.06900 0.00000 0.00000 -0.00003 -0.00003 2.06897 A43 2.09022 0.00000 0.00000 0.00001 0.00001 2.09023 A44 2.09664 0.00000 0.00000 0.00001 0.00001 2.09665 A45 1.64368 0.00000 0.00000 -0.00002 -0.00002 1.64366 A46 1.69884 -0.00001 0.00000 -0.00042 -0.00042 1.69841 A47 1.73612 0.00000 0.00000 0.00021 0.00021 1.73633 A48 2.10606 0.00000 0.00000 0.00016 0.00016 2.10622 A49 2.02374 0.00000 0.00000 -0.00011 -0.00011 2.02364 A50 2.07692 0.00000 0.00000 0.00005 0.00005 2.07697 D1 -1.78489 0.00000 0.00000 0.00176 0.00176 -1.78313 D2 2.37438 0.00001 0.00000 0.00180 0.00180 2.37618 D3 0.29972 0.00001 0.00000 0.00181 0.00181 0.30154 D4 1.78517 0.00002 0.00000 -0.00221 -0.00221 1.78296 D5 -2.37427 0.00000 0.00000 -0.00199 -0.00199 -2.37626 D6 -0.29943 -0.00001 0.00000 -0.00232 -0.00232 -0.30174 D7 0.00018 0.00000 0.00000 -0.00022 -0.00022 -0.00004 D8 2.59258 0.00001 0.00000 -0.00035 -0.00035 2.59223 D9 -1.77202 -0.00001 0.00000 -0.00101 -0.00101 -1.77304 D10 -2.59195 -0.00001 0.00000 -0.00063 -0.00063 -2.59258 D11 0.00045 0.00000 0.00000 -0.00075 -0.00075 -0.00031 D12 1.91903 -0.00002 0.00000 -0.00142 -0.00142 1.91761 D13 1.77292 0.00001 0.00000 -0.00047 -0.00047 1.77246 D14 -1.91786 0.00002 0.00000 -0.00059 -0.00059 -1.91846 D15 0.00072 0.00000 0.00000 -0.00126 -0.00126 -0.00054 D16 0.18565 0.00001 0.00000 0.00190 0.00190 0.18755 D17 -2.47303 0.00000 0.00000 0.00150 0.00150 -2.47154 D18 2.15934 0.00000 0.00000 0.00169 0.00169 2.16103 D19 -1.12782 0.00000 0.00000 0.00113 0.00113 -1.12669 D20 0.99574 0.00000 0.00000 0.00122 0.00122 0.99696 D21 3.10991 0.00000 0.00000 0.00121 0.00121 3.11112 D22 1.11884 0.00000 0.00000 0.00131 0.00131 1.12015 D23 -3.04078 0.00001 0.00000 0.00139 0.00139 -3.03939 D24 -0.92661 0.00000 0.00000 0.00139 0.00139 -0.92522 D25 -3.12610 0.00001 0.00000 0.00144 0.00144 -3.12465 D26 -1.00253 0.00001 0.00000 0.00153 0.00153 -1.00100 D27 1.11164 0.00001 0.00000 0.00152 0.00152 1.11316 D28 -0.18641 0.00000 0.00000 -0.00062 -0.00062 -0.18703 D29 2.47266 0.00000 0.00000 -0.00093 -0.00093 2.47173 D30 -2.16009 0.00000 0.00000 -0.00050 -0.00050 -2.16058 D31 1.12637 0.00000 0.00000 0.00108 0.00108 1.12744 D32 -0.99713 0.00000 0.00000 0.00110 0.00110 -0.99603 D33 -3.11138 0.00000 0.00000 0.00118 0.00118 -3.11021 D34 -1.12054 0.00001 0.00000 0.00124 0.00124 -1.11930 D35 3.03914 0.00001 0.00000 0.00127 0.00127 3.04041 D36 0.92489 0.00001 0.00000 0.00135 0.00135 0.92624 D37 3.12445 0.00001 0.00000 0.00101 0.00101 3.12546 D38 1.00096 0.00001 0.00000 0.00103 0.00103 1.00199 D39 -1.11330 0.00001 0.00000 0.00111 0.00111 -1.11219 D40 -0.00019 0.00000 0.00000 -0.00118 -0.00118 -0.00137 D41 2.09696 0.00000 0.00000 -0.00112 -0.00112 2.09584 D42 -2.16769 0.00000 0.00000 -0.00107 -0.00107 -2.16876 D43 2.16707 0.00000 0.00000 -0.00118 -0.00118 2.16589 D44 -2.01897 0.00000 0.00000 -0.00112 -0.00112 -2.02009 D45 -0.00043 0.00000 0.00000 -0.00108 -0.00108 -0.00151 D46 -2.09757 0.00000 0.00000 -0.00122 -0.00122 -2.09879 D47 -0.00043 0.00000 0.00000 -0.00116 -0.00116 -0.00158 D48 2.01811 0.00000 0.00000 -0.00111 -0.00111 2.01700 D49 1.21378 0.00000 0.00000 0.00045 0.00045 1.21424 D50 -0.55037 0.00000 0.00000 0.00094 0.00094 -0.54943 D51 3.00542 0.00000 0.00000 0.00066 0.00066 3.00608 D52 -0.96111 0.00000 0.00000 0.00041 0.00041 -0.96070 D53 -2.72525 0.00000 0.00000 0.00089 0.00089 -2.72436 D54 0.83053 0.00000 0.00000 0.00062 0.00062 0.83115 D55 -2.96083 0.00000 0.00000 0.00050 0.00050 -2.96033 D56 1.55821 0.00000 0.00000 0.00098 0.00098 1.55919 D57 -1.16919 0.00000 0.00000 0.00070 0.00070 -1.16849 D58 -1.21319 0.00000 0.00000 0.00055 0.00055 -1.21264 D59 0.55069 0.00000 0.00000 0.00083 0.00083 0.55152 D60 -3.00503 0.00000 0.00000 0.00049 0.00049 -3.00455 D61 2.96156 0.00000 0.00000 0.00048 0.00048 2.96204 D62 -1.55774 -0.00001 0.00000 0.00077 0.00077 -1.55697 D63 1.16972 0.00000 0.00000 0.00042 0.00042 1.17014 D64 0.96192 0.00000 0.00000 0.00042 0.00042 0.96234 D65 2.72581 0.00000 0.00000 0.00070 0.00070 2.72651 D66 -0.82992 0.00000 0.00000 0.00035 0.00035 -0.82956 D67 1.15227 0.00000 0.00000 0.00021 0.00021 1.15248 D68 -1.73980 0.00000 0.00000 0.00022 0.00022 -1.73958 D69 -0.58105 0.00000 0.00000 -0.00009 -0.00009 -0.58114 D70 2.81007 0.00000 0.00000 -0.00008 -0.00008 2.80999 D71 2.98709 0.00000 0.00000 0.00022 0.00022 2.98732 D72 0.09503 0.00000 0.00000 0.00024 0.00024 0.09526 D73 0.00000 0.00000 0.00000 -0.00024 -0.00024 -0.00024 D74 -2.89301 0.00000 0.00000 -0.00017 -0.00017 -2.89318 D75 2.89302 0.00000 0.00000 -0.00025 -0.00025 2.89277 D76 0.00000 0.00000 0.00000 -0.00018 -0.00018 -0.00018 D77 -1.15224 0.00000 0.00000 0.00005 0.00005 -1.15219 D78 0.58098 0.00000 0.00000 -0.00020 -0.00020 0.58078 D79 -2.98717 0.00000 0.00000 0.00005 0.00005 -2.98712 D80 1.73983 0.00000 0.00000 -0.00001 -0.00001 1.73982 D81 -2.81013 0.00000 0.00000 -0.00027 -0.00027 -2.81040 D82 -0.09510 0.00000 0.00000 -0.00002 -0.00002 -0.09511 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004172 0.001800 NO RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-1.431542D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578892 -0.001084 0.173524 2 6 0 0.716935 0.692471 -0.870378 3 6 0 0.716363 -0.690930 -0.871913 4 1 0 3.467605 -0.000468 -0.482351 5 1 0 2.877434 -0.002599 1.225547 6 1 0 0.389241 1.348133 -1.665457 7 1 0 0.388035 -1.344343 -1.668587 8 8 0 1.780213 -1.144663 -0.095745 9 8 0 1.780944 1.143425 -0.092864 10 6 0 -2.115159 0.779727 -0.607783 11 6 0 -2.115980 -0.777933 -0.608292 12 6 0 -1.107907 -1.366356 0.356935 13 6 0 -0.785246 -0.706685 1.528593 14 6 0 -0.785334 0.704755 1.529784 15 6 0 -1.107790 1.366435 0.359209 16 1 0 -1.942907 1.172928 -1.618745 17 1 0 -3.113254 -1.138538 -0.320881 18 1 0 -0.970520 -2.445255 0.303472 19 1 0 -0.318384 -1.246971 2.348269 20 1 0 -0.318687 1.243708 2.350459 21 1 0 -0.970332 2.445419 0.307600 22 1 0 -1.945666 -1.170612 -1.619772 23 1 0 -3.112501 1.141208 -0.321718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244468 0.000000 3 C 2.244513 1.383402 0.000000 4 H 1.104529 2.863026 2.863185 0.000000 5 H 1.093564 3.089301 3.089234 1.806993 0.000000 6 H 3.161773 1.081400 2.212351 3.562975 4.046416 7 H 3.161894 2.212221 1.081406 3.563272 4.046405 8 O 1.420622 2.259574 1.392870 2.075075 2.062527 9 O 1.420417 1.392840 2.259448 2.074853 2.062491 10 C 4.822263 2.845580 3.201580 5.638412 5.375790 11 C 4.822505 3.202528 2.845915 5.638860 5.375713 12 C 3.935746 3.012493 2.300920 4.848233 4.300845 13 C 3.694794 3.157411 2.831520 4.757034 3.742031 14 C 3.695357 2.831562 3.157717 4.757470 3.742830 15 C 3.936522 2.301246 3.012631 4.848803 4.301953 16 H 5.003719 2.804577 3.332183 5.651716 5.719052 17 H 5.825698 4.280758 3.894863 6.680493 6.290480 18 H 4.311517 3.751100 2.702732 5.127519 4.650111 19 H 3.830921 3.897821 3.427748 4.888752 3.608631 20 H 3.832039 3.427852 3.898440 4.889663 3.610249 21 H 4.312812 2.703208 3.751384 5.128516 4.651959 22 H 5.005529 3.334982 2.806383 5.653889 5.720348 23 H 5.825980 3.894479 4.280145 6.680346 6.291394 6 7 8 9 10 6 H 0.000000 7 H 2.692478 0.000000 8 O 3.257733 2.109944 0.000000 9 O 2.109926 3.257620 2.288089 0.000000 10 C 2.777369 3.450067 4.374858 3.946775 0.000000 11 C 3.451650 2.777614 3.946836 4.375306 1.557660 12 C 3.701348 2.518148 2.931775 3.853153 2.559475 13 C 3.975380 3.464845 3.067878 3.554906 2.922702 14 C 3.464553 3.975573 3.555942 3.067769 2.518580 15 C 2.518076 3.701049 3.853979 2.932386 1.514626 16 H 2.339187 3.431097 4.642454 4.024457 1.098327 17 H 4.500988 3.757352 4.898647 5.404861 2.181341 18 H 4.485022 2.635659 3.068785 4.539412 3.541341 19 H 4.831697 4.079662 3.223008 4.010025 4.009258 20 H 4.079173 4.832205 4.011685 3.223095 3.491960 21 H 2.635418 4.484727 4.540581 3.070030 2.218803 22 H 3.434815 2.340667 4.025606 4.644764 2.203786 23 H 3.756415 4.499530 5.405082 4.898794 1.098723 11 12 13 14 15 11 C 0.000000 12 C 1.514634 0.000000 13 C 2.518373 1.382772 0.000000 14 C 2.922388 2.401901 1.411440 0.000000 15 C 2.559457 2.732792 2.401941 1.382767 0.000000 16 H 2.203821 3.323929 3.844328 3.387093 2.155730 17 H 1.098725 2.129026 3.004442 3.498843 3.280137 18 H 2.218864 1.088924 2.134918 3.385366 3.814568 19 H 3.491790 2.145463 1.087078 2.167301 3.377782 20 H 4.008928 3.377787 2.167297 1.087078 2.145419 21 H 3.541379 3.814577 3.385386 2.134917 1.088929 22 H 1.098315 2.155812 3.387329 3.844876 3.324907 23 H 2.181348 3.281287 3.500639 3.005704 2.129144 16 17 18 19 20 16 H 0.000000 17 H 2.897764 0.000000 18 H 4.210903 2.586240 0.000000 19 H 4.922620 3.866189 2.458122 0.000000 20 H 4.289253 4.541009 4.268899 2.490680 0.000000 21 H 2.505184 4.222778 4.890676 4.268854 2.458053 22 H 2.343542 1.746828 2.504894 4.289432 4.923285 23 H 1.746779 2.279747 4.223940 4.543052 3.867354 21 22 23 21 H 0.000000 22 H 4.212092 0.000000 23 H 2.585710 2.896716 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587595 0.000022 0.207460 2 6 0 0.755904 0.691785 -0.889813 3 6 0 0.755813 -0.691616 -0.889832 4 1 0 3.494626 0.000227 -0.422839 5 1 0 2.856055 -0.000235 1.267560 6 1 0 0.450780 1.346461 -1.694625 7 1 0 0.450513 -1.346017 -1.694811 8 8 0 1.797270 -1.144128 -0.083180 9 8 0 1.797196 1.143961 -0.082811 10 6 0 -2.082547 0.778347 -0.708076 11 6 0 -2.082862 -0.779313 -0.706885 12 6 0 -1.102501 -1.366328 0.287309 13 6 0 -0.813547 -0.705260 1.466950 14 6 0 -0.814115 0.706180 1.466578 15 6 0 -1.103311 1.366464 0.286563 16 1 0 -1.881698 1.170498 -1.714157 17 1 0 -3.087802 -1.139950 -0.447594 18 1 0 -0.963306 -2.445237 0.238974 19 1 0 -0.370048 -1.244485 2.300188 20 1 0 -0.371201 1.246195 2.299613 21 1 0 -0.964780 2.445439 0.237696 22 1 0 -1.883686 -1.173042 -1.712670 23 1 0 -3.087746 1.139795 -0.450931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534210 0.9990141 0.9273960 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1411679844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000580 -0.000034 -0.000122 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586515 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000589 -0.000069732 0.000006609 2 6 0.000007112 -0.000014656 0.000004460 3 6 -0.000009241 -0.000001223 -0.000020114 4 1 0.000000432 -0.000013672 0.000002635 5 1 0.000001746 0.000008272 0.000003878 6 1 -0.000001115 -0.000004734 -0.000001569 7 1 0.000000933 -0.000003583 0.000001449 8 8 0.000021519 0.000048667 0.000000546 9 8 -0.000023500 0.000048523 0.000008005 10 6 -0.000002108 0.000000621 -0.000000848 11 6 0.000003986 -0.000000129 -0.000002239 12 6 -0.000003804 0.000000012 0.000003907 13 6 0.000004526 -0.000000089 -0.000002200 14 6 -0.000001852 0.000002132 -0.000003519 15 6 0.000000952 0.000000286 0.000002011 16 1 -0.000000873 -0.000000045 -0.000001464 17 1 0.000000132 -0.000000888 -0.000003809 18 1 -0.000001312 -0.000000550 0.000000214 19 1 -0.000001401 0.000000573 -0.000000264 20 1 -0.000000893 0.000000444 -0.000000306 21 1 0.000000318 -0.000000253 0.000002352 22 1 0.000003101 0.000000496 -0.000000421 23 1 0.000000754 -0.000000470 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069732 RMS 0.000013164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044746 RMS 0.000005897 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00040 0.00173 0.00349 0.00552 Eigenvalues --- 0.01344 0.01445 0.01495 0.01605 0.02302 Eigenvalues --- 0.02431 0.02541 0.02829 0.03211 0.03531 Eigenvalues --- 0.03628 0.04079 0.04362 0.04659 0.05179 Eigenvalues --- 0.05192 0.05471 0.07086 0.07204 0.07506 Eigenvalues --- 0.07513 0.07954 0.08524 0.09176 0.09524 Eigenvalues --- 0.09648 0.10178 0.10659 0.11008 0.11804 Eigenvalues --- 0.11868 0.12666 0.14570 0.18603 0.18965 Eigenvalues --- 0.23171 0.25511 0.25843 0.25894 0.28658 Eigenvalues --- 0.29257 0.29886 0.30412 0.31512 0.31913 Eigenvalues --- 0.31978 0.32757 0.33977 0.35264 0.35272 Eigenvalues --- 0.35974 0.36065 0.37349 0.38796 0.39103 Eigenvalues --- 0.41584 0.41606 0.43850 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 -0.56448 -0.55882 0.17519 -0.17462 -0.15396 D17 R5 D69 D78 D50 1 0.15315 0.12326 -0.11797 0.11730 -0.11285 RFO step: Lambda0=2.545766167D-10 Lambda=-5.06218258D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043631 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R2 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R3 2.68459 -0.00004 0.00000 -0.00020 -0.00020 2.68438 R4 2.68420 0.00004 0.00000 0.00020 0.00020 2.68440 R5 2.61425 -0.00001 0.00000 0.00000 0.00000 2.61425 R6 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R7 2.63209 0.00001 0.00000 0.00004 0.00004 2.63213 R8 4.34872 0.00000 0.00000 -0.00039 -0.00039 4.34834 R9 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 4.34811 0.00000 0.00000 0.00032 0.00032 4.34842 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R14 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R19 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.66724 0.00000 0.00000 0.00000 0.00000 2.66723 R22 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R23 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93007 0.00000 0.00000 -0.00001 -0.00001 1.93006 A2 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A3 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A4 1.91209 0.00001 0.00000 0.00012 0.00012 1.91221 A5 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A6 1.87260 0.00000 0.00000 -0.00001 -0.00001 1.87259 A7 2.22102 -0.00001 0.00000 -0.00013 -0.00013 2.22089 A8 1.90149 0.00000 0.00000 0.00006 0.00006 1.90155 A9 1.86830 0.00000 0.00000 0.00008 0.00008 1.86838 A10 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A11 1.54579 0.00000 0.00000 0.00023 0.00023 1.54601 A12 1.78507 -0.00001 0.00000 -0.00019 -0.00019 1.78488 A13 2.22077 0.00000 0.00000 0.00014 0.00014 2.22091 A14 1.90162 0.00000 0.00000 -0.00007 -0.00007 1.90155 A15 1.86845 0.00000 0.00000 -0.00008 -0.00008 1.86837 A16 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A17 1.54616 0.00000 0.00000 -0.00017 -0.00017 1.54599 A18 1.78476 0.00000 0.00000 0.00011 0.00011 1.78486 A19 1.84710 0.00002 0.00000 0.00009 0.00009 1.84718 A20 1.84726 -0.00001 0.00000 -0.00008 -0.00008 1.84718 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.92268 0.00000 0.00000 0.00005 0.00005 1.92273 A25 1.88605 0.00000 0.00000 -0.00006 -0.00006 1.88599 A26 1.83820 0.00000 0.00000 0.00004 0.00004 1.83824 A27 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A28 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A30 1.88588 0.00000 0.00000 0.00007 0.00007 1.88595 A31 1.92280 0.00000 0.00000 -0.00005 -0.00005 1.92275 A32 1.83829 0.00000 0.00000 -0.00004 -0.00004 1.83825 A33 1.64416 0.00000 0.00000 -0.00020 -0.00020 1.64396 A34 1.69863 0.00000 0.00000 -0.00013 -0.00013 1.69850 A35 1.73614 0.00000 0.00000 0.00008 0.00008 1.73622 A36 2.10591 0.00000 0.00000 0.00013 0.00013 2.10604 A37 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02370 A38 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A39 2.06891 0.00000 0.00000 0.00003 0.00003 2.06893 A40 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09669 A41 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A42 2.06897 0.00000 0.00000 -0.00003 -0.00003 2.06894 A43 2.09023 0.00000 0.00000 0.00000 0.00000 2.09024 A44 2.09665 0.00000 0.00000 0.00003 0.00003 2.09667 A45 1.64366 0.00000 0.00000 0.00022 0.00022 1.64388 A46 1.69841 0.00000 0.00000 0.00010 0.00010 1.69851 A47 1.73633 0.00000 0.00000 -0.00006 -0.00006 1.73627 A48 2.10622 0.00000 0.00000 -0.00013 -0.00013 2.10609 A49 2.02364 0.00000 0.00000 0.00004 0.00004 2.02367 A50 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 D1 -1.78313 -0.00001 0.00000 0.00013 0.00013 -1.78300 D2 2.37618 0.00000 0.00000 0.00009 0.00009 2.37627 D3 0.30154 0.00000 0.00000 0.00014 0.00014 0.30168 D4 1.78296 -0.00001 0.00000 0.00001 0.00001 1.78297 D5 -2.37626 0.00000 0.00000 -0.00004 -0.00004 -2.37630 D6 -0.30174 0.00000 0.00000 0.00004 0.00004 -0.30171 D7 -0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00011 D8 2.59223 0.00000 0.00000 0.00011 0.00011 2.59234 D9 -1.77304 0.00000 0.00000 0.00016 0.00016 -1.77288 D10 -2.59258 0.00000 0.00000 0.00009 0.00009 -2.59249 D11 -0.00031 0.00000 0.00000 0.00026 0.00026 -0.00004 D12 1.91761 -0.00001 0.00000 0.00032 0.00032 1.91793 D13 1.77246 0.00000 0.00000 0.00024 0.00024 1.77270 D14 -1.91846 0.00000 0.00000 0.00042 0.00042 -1.91804 D15 -0.00054 0.00000 0.00000 0.00047 0.00047 -0.00007 D16 0.18755 0.00000 0.00000 -0.00019 -0.00019 0.18736 D17 -2.47154 0.00000 0.00000 -0.00001 -0.00001 -2.47155 D18 2.16103 0.00000 0.00000 -0.00017 -0.00017 2.16086 D19 -1.12669 0.00000 0.00000 -0.00033 -0.00033 -1.12703 D20 0.99696 0.00000 0.00000 -0.00040 -0.00040 0.99656 D21 3.11112 0.00000 0.00000 -0.00041 -0.00041 3.11071 D22 1.12015 0.00000 0.00000 -0.00037 -0.00037 1.11977 D23 -3.03939 0.00000 0.00000 -0.00044 -0.00044 -3.03983 D24 -0.92522 0.00000 0.00000 -0.00045 -0.00045 -0.92567 D25 -3.12465 0.00000 0.00000 -0.00034 -0.00034 -3.12500 D26 -1.00100 0.00000 0.00000 -0.00041 -0.00041 -1.00141 D27 1.11316 0.00000 0.00000 -0.00042 -0.00042 1.11274 D28 -0.18703 0.00000 0.00000 -0.00026 -0.00026 -0.18729 D29 2.47173 0.00000 0.00000 -0.00006 -0.00006 2.47167 D30 -2.16058 0.00000 0.00000 -0.00019 -0.00019 -2.16078 D31 1.12744 0.00000 0.00000 -0.00034 -0.00034 1.12710 D32 -0.99603 0.00000 0.00000 -0.00041 -0.00041 -0.99645 D33 -3.11021 0.00000 0.00000 -0.00040 -0.00040 -3.11060 D34 -1.11930 0.00000 0.00000 -0.00041 -0.00041 -1.11971 D35 3.04041 0.00000 0.00000 -0.00048 -0.00048 3.03993 D36 0.92624 0.00000 0.00000 -0.00047 -0.00047 0.92577 D37 3.12546 0.00000 0.00000 -0.00040 -0.00040 3.12506 D38 1.00199 0.00000 0.00000 -0.00047 -0.00047 1.00152 D39 -1.11219 0.00000 0.00000 -0.00046 -0.00046 -1.11264 D40 -0.00137 0.00000 0.00000 0.00111 0.00111 -0.00026 D41 2.09584 0.00000 0.00000 0.00120 0.00120 2.09703 D42 -2.16876 0.00000 0.00000 0.00117 0.00117 -2.16760 D43 2.16589 0.00000 0.00000 0.00116 0.00116 2.16705 D44 -2.02009 0.00000 0.00000 0.00124 0.00124 -2.01885 D45 -0.00151 0.00000 0.00000 0.00121 0.00121 -0.00029 D46 -2.09879 0.00000 0.00000 0.00120 0.00120 -2.09759 D47 -0.00158 0.00000 0.00000 0.00128 0.00128 -0.00030 D48 2.01700 0.00000 0.00000 0.00125 0.00125 2.01825 D49 1.21424 0.00000 0.00000 -0.00063 -0.00063 1.21361 D50 -0.54943 0.00000 0.00000 -0.00086 -0.00086 -0.55029 D51 3.00608 0.00000 0.00000 -0.00058 -0.00058 3.00550 D52 -0.96070 0.00000 0.00000 -0.00064 -0.00064 -0.96133 D53 -2.72436 0.00000 0.00000 -0.00087 -0.00087 -2.72523 D54 0.83115 0.00000 0.00000 -0.00059 -0.00059 0.83056 D55 -2.96033 0.00000 0.00000 -0.00067 -0.00067 -2.96100 D56 1.55919 0.00000 0.00000 -0.00090 -0.00090 1.55829 D57 -1.16849 0.00000 0.00000 -0.00062 -0.00062 -1.16911 D58 -1.21264 0.00000 0.00000 -0.00061 -0.00061 -1.21325 D59 0.55152 0.00000 0.00000 -0.00086 -0.00086 0.55066 D60 -3.00455 0.00000 0.00000 -0.00060 -0.00060 -3.00514 D61 2.96204 0.00000 0.00000 -0.00066 -0.00066 2.96138 D62 -1.55697 0.00000 0.00000 -0.00091 -0.00091 -1.55788 D63 1.17014 0.00000 0.00000 -0.00065 -0.00065 1.16949 D64 0.96234 0.00000 0.00000 -0.00063 -0.00063 0.96171 D65 2.72651 0.00000 0.00000 -0.00088 -0.00088 2.72563 D66 -0.82956 0.00000 0.00000 -0.00062 -0.00062 -0.83018 D67 1.15248 0.00000 0.00000 -0.00011 -0.00011 1.15237 D68 -1.73958 0.00000 0.00000 -0.00012 -0.00012 -1.73969 D69 -0.58114 0.00000 0.00000 0.00018 0.00018 -0.58097 D70 2.80999 0.00000 0.00000 0.00017 0.00017 2.81016 D71 2.98732 0.00000 0.00000 -0.00009 -0.00009 2.98723 D72 0.09526 0.00000 0.00000 -0.00009 -0.00009 0.09517 D73 -0.00024 0.00000 0.00000 0.00016 0.00016 -0.00008 D74 -2.89318 0.00000 0.00000 0.00014 0.00014 -2.89305 D75 2.89277 0.00000 0.00000 0.00016 0.00016 2.89293 D76 -0.00018 0.00000 0.00000 0.00014 0.00014 -0.00004 D77 -1.15219 0.00000 0.00000 -0.00012 -0.00012 -1.15231 D78 0.58078 0.00000 0.00000 0.00017 0.00017 0.58095 D79 -2.98712 0.00000 0.00000 -0.00010 -0.00010 -2.98722 D80 1.73982 0.00000 0.00000 -0.00010 -0.00010 1.73972 D81 -2.81040 0.00000 0.00000 0.00019 0.00019 -2.81021 D82 -0.09511 0.00000 0.00000 -0.00009 -0.00009 -0.09520 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-2.518373D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578863 -0.000855 0.173563 2 6 0 0.716826 0.692246 -0.870567 3 6 0 0.716451 -0.691152 -0.871752 4 1 0 3.467565 -0.000512 -0.482328 5 1 0 2.877431 -0.001847 1.225581 6 1 0 0.389060 1.347549 -1.665918 7 1 0 0.388252 -1.344930 -1.668175 8 8 0 1.780249 -1.144449 -0.095263 9 8 0 1.780834 1.143629 -0.093261 10 6 0 -2.115308 0.779857 -0.607488 11 6 0 -2.115843 -0.777804 -0.608582 12 6 0 -1.108185 -1.366401 0.356965 13 6 0 -0.785410 -0.706750 1.528597 14 6 0 -0.785100 0.704688 1.529736 15 6 0 -1.107489 1.366387 0.359148 16 1 0 -1.943756 1.173449 -1.618411 17 1 0 -3.113229 -1.138703 -0.321929 18 1 0 -0.971014 -2.445332 0.303548 19 1 0 -0.318752 -1.247139 2.348321 20 1 0 -0.318237 1.243543 2.350352 21 1 0 -0.969823 2.445342 0.307510 22 1 0 -1.944859 -1.170090 -1.620107 23 1 0 -3.112529 1.141045 -0.320632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244500 0.000000 3 C 2.244498 1.383399 0.000000 4 H 1.104529 2.863077 2.863087 0.000000 5 H 1.093566 3.089308 3.089302 1.806990 0.000000 6 H 3.161822 1.081404 2.212281 3.563053 4.046434 7 H 3.161853 2.212290 1.081402 3.563125 4.046445 8 O 1.420514 2.259517 1.392867 2.074957 2.062518 9 O 1.420524 1.392862 2.259509 2.074968 2.062519 10 C 4.822322 2.845675 3.201962 5.638538 5.375746 11 C 4.822413 3.202140 2.845814 5.638668 5.375784 12 C 3.936074 3.012562 2.301087 4.848459 4.301353 13 C 3.694962 3.157513 2.831520 4.757141 3.742341 14 C 3.695030 2.831500 3.157558 4.757192 3.742438 15 C 3.936113 2.301041 3.012531 4.848466 4.301438 16 H 5.004422 2.805267 3.333308 5.652545 5.719569 17 H 5.825815 4.280502 3.894747 6.680423 6.290886 18 H 4.312075 3.751233 2.702964 5.127936 4.650946 19 H 3.831315 3.898061 3.427774 4.889055 3.609278 20 H 3.831465 3.427769 3.898150 4.889176 3.609487 21 H 4.312191 2.702960 3.751236 5.128007 4.651124 22 H 5.004840 3.333867 2.805706 5.653033 5.719896 23 H 5.825814 3.894587 4.280393 6.680340 6.290994 6 7 8 9 10 6 H 0.000000 7 H 2.692479 0.000000 8 O 3.257671 2.109953 0.000000 9 O 2.109945 3.257693 2.288079 0.000000 10 C 2.777482 3.450737 4.375008 3.946730 0.000000 11 C 3.451032 2.777565 3.946830 4.375106 1.557661 12 C 3.701260 2.518131 2.932035 3.853490 2.559471 13 C 3.975481 3.464695 3.067754 3.555268 2.922582 14 C 3.464697 3.975466 3.555412 3.067704 2.518497 15 C 2.518116 3.701152 3.853547 2.932014 1.514629 16 H 2.339786 3.432633 4.643366 4.024866 1.098322 17 H 4.500420 3.757030 4.898728 5.404922 2.181344 18 H 4.484924 2.635561 3.069332 4.539908 3.541361 19 H 4.831927 4.079419 3.222958 4.010655 4.009131 20 H 4.079401 4.831965 4.010883 3.222937 3.491889 21 H 2.635552 4.484848 4.540014 3.069395 2.218829 22 H 3.433334 2.340146 4.025200 4.643849 2.203802 23 H 3.756802 4.500157 5.404957 4.898643 1.098723 11 12 13 14 15 11 C 0.000000 12 C 1.514630 0.000000 13 C 2.518459 1.382767 0.000000 14 C 2.922510 2.401913 1.411438 0.000000 15 C 2.559460 2.732790 2.401925 1.382771 0.000000 16 H 2.203806 3.324325 3.844551 3.387189 2.155762 17 H 1.098724 2.129071 3.004957 3.499563 3.280600 18 H 2.218843 1.088926 2.134915 3.385370 3.814567 19 H 3.491860 2.145443 1.087078 2.167301 3.377785 20 H 4.009055 3.377783 2.167297 1.087077 2.145438 21 H 3.541364 3.814575 3.385372 2.134908 1.088927 22 H 1.098320 2.155777 3.387232 3.844651 3.324508 23 H 2.181348 3.280826 3.499925 3.005195 2.129100 16 17 18 19 20 16 H 0.000000 17 H 2.897340 0.000000 18 H 4.211381 2.586036 0.000000 19 H 4.922891 3.866664 2.458091 0.000000 20 H 4.289325 4.541824 4.268879 2.490683 0.000000 21 H 2.505081 4.223241 4.890676 4.268866 2.458066 22 H 2.343540 1.746808 2.505007 4.289356 4.923014 23 H 1.746800 2.279749 4.223480 4.542238 3.866876 21 22 23 21 H 0.000000 22 H 4.211621 0.000000 23 H 2.585913 2.897142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587573 -0.000032 0.207442 2 6 0 0.755840 0.691742 -0.889818 3 6 0 0.755830 -0.691657 -0.889892 4 1 0 3.494582 0.000017 -0.422891 5 1 0 2.856081 -0.000101 1.267532 6 1 0 0.450685 1.346319 -1.694705 7 1 0 0.450587 -1.346160 -1.694804 8 8 0 1.797208 -1.144052 -0.083076 9 8 0 1.797187 1.144027 -0.082912 10 6 0 -2.082655 0.778821 -0.707517 11 6 0 -2.082786 -0.778841 -0.707364 12 6 0 -1.102874 -1.366398 0.286946 13 6 0 -0.813732 -0.705721 1.466754 14 6 0 -0.813792 0.705717 1.466758 15 6 0 -1.102895 1.366392 0.286934 16 1 0 -1.882496 1.171646 -1.713467 17 1 0 -3.087839 -1.139771 -0.448920 18 1 0 -0.963980 -2.445335 0.238328 19 1 0 -0.370462 -1.245330 2.299865 20 1 0 -0.370601 1.245353 2.299892 21 1 0 -0.964072 2.445341 0.238361 22 1 0 -1.882989 -1.171894 -1.713295 23 1 0 -3.087722 1.139978 -0.449450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534318 0.9990325 0.9274111 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1435263722 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 -0.000008 0.000034 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001743 0.000003764 0.000002499 2 6 0.000002857 -0.000002328 -0.000002143 3 6 0.000002738 0.000002480 -0.000001722 4 1 0.000000712 0.000000253 0.000002592 5 1 -0.000000867 -0.000000084 0.000002583 6 1 -0.000001183 -0.000000179 0.000000984 7 1 0.000002090 0.000000467 -0.000000586 8 8 -0.000006276 -0.000003042 0.000001084 9 8 0.000001996 -0.000001744 0.000001904 10 6 0.000000323 -0.000000376 -0.000001412 11 6 0.000001390 -0.000000364 -0.000001588 12 6 -0.000000109 -0.000000310 0.000001083 13 6 0.000000127 -0.000000076 -0.000000985 14 6 0.000000447 0.000000855 -0.000001563 15 6 -0.000002351 0.000000729 0.000002229 16 1 0.000000466 -0.000000048 -0.000001071 17 1 0.000000352 -0.000000485 -0.000002217 18 1 -0.000001251 -0.000000269 0.000000948 19 1 -0.000000987 0.000000390 -0.000000320 20 1 -0.000000718 0.000000116 -0.000000300 21 1 0.000000089 0.000000009 -0.000000035 22 1 0.000001591 0.000000355 -0.000000958 23 1 0.000000305 -0.000000114 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003976 RMS 0.000000914 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00024 0.00215 0.00346 0.00537 Eigenvalues --- 0.01342 0.01443 0.01494 0.01605 0.02301 Eigenvalues --- 0.02434 0.02541 0.02817 0.03210 0.03526 Eigenvalues --- 0.03627 0.04079 0.04362 0.04660 0.05170 Eigenvalues --- 0.05193 0.05469 0.07005 0.07205 0.07500 Eigenvalues --- 0.07507 0.07957 0.08524 0.09169 0.09529 Eigenvalues --- 0.09670 0.10202 0.10660 0.11012 0.11804 Eigenvalues --- 0.11868 0.12668 0.14570 0.18604 0.18953 Eigenvalues --- 0.23150 0.25510 0.25867 0.25894 0.28658 Eigenvalues --- 0.29261 0.29886 0.30412 0.31512 0.31913 Eigenvalues --- 0.31980 0.32765 0.33982 0.35264 0.35272 Eigenvalues --- 0.35974 0.36066 0.37386 0.38796 0.39111 Eigenvalues --- 0.41584 0.41614 0.43850 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56587 0.55739 -0.17592 0.17385 0.15347 D17 R5 D69 D78 D59 1 -0.15130 -0.12305 0.11887 -0.11661 -0.11325 RFO step: Lambda0=1.435347015D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037754 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R3 2.68438 0.00000 0.00000 0.00009 0.00009 2.68448 R4 2.68440 0.00000 0.00000 -0.00008 -0.00008 2.68432 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R8 4.34834 0.00000 0.00000 -0.00020 -0.00020 4.34813 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R10 2.63214 0.00000 0.00000 -0.00004 -0.00004 2.63210 R11 4.34842 0.00000 0.00000 0.00014 0.00014 4.34856 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R14 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R19 2.61305 0.00000 0.00000 0.00000 0.00000 2.61305 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R22 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R23 2.61306 0.00000 0.00000 0.00001 0.00001 2.61307 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 A2 1.91794 0.00000 0.00000 0.00001 0.00001 1.91796 A3 1.91795 0.00000 0.00000 -0.00002 -0.00002 1.91793 A4 1.91221 0.00000 0.00000 -0.00006 -0.00006 1.91215 A5 1.91220 0.00000 0.00000 0.00005 0.00005 1.91225 A6 1.87259 0.00000 0.00000 0.00002 0.00002 1.87261 A7 2.22089 0.00000 0.00000 -0.00002 -0.00002 2.22088 A8 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A9 1.86838 0.00000 0.00000 0.00004 0.00004 1.86843 A10 2.03264 0.00000 0.00000 -0.00004 -0.00004 2.03261 A11 1.54601 0.00000 0.00000 0.00012 0.00012 1.54614 A12 1.78488 0.00000 0.00000 -0.00009 -0.00009 1.78479 A13 2.22091 0.00000 0.00000 0.00000 0.00000 2.22091 A14 1.90155 0.00000 0.00000 0.00002 0.00002 1.90157 A15 1.86837 0.00000 0.00000 -0.00004 -0.00004 1.86833 A16 2.03265 0.00000 0.00000 0.00000 0.00000 2.03265 A17 1.54599 0.00000 0.00000 -0.00007 -0.00007 1.54591 A18 1.78486 0.00000 0.00000 0.00010 0.00010 1.78496 A19 1.84718 0.00000 0.00000 0.00002 0.00002 1.84720 A20 1.84718 0.00000 0.00000 0.00008 0.00008 1.84725 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A23 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A24 1.92273 0.00000 0.00000 0.00004 0.00004 1.92277 A25 1.88599 0.00000 0.00000 -0.00005 -0.00005 1.88594 A26 1.83824 0.00000 0.00000 0.00003 0.00003 1.83826 A27 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A28 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00001 0.00001 1.93668 A30 1.88595 0.00000 0.00000 0.00005 0.00006 1.88600 A31 1.92275 0.00000 0.00000 -0.00004 -0.00004 1.92272 A32 1.83825 0.00000 0.00000 -0.00002 -0.00002 1.83823 A33 1.64396 0.00000 0.00000 -0.00014 -0.00014 1.64383 A34 1.69850 0.00000 0.00000 -0.00007 -0.00007 1.69843 A35 1.73622 0.00000 0.00000 0.00009 0.00009 1.73631 A36 2.10604 0.00000 0.00000 0.00009 0.00009 2.10614 A37 2.02370 0.00000 0.00000 -0.00003 -0.00003 2.02367 A38 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A39 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A40 2.09669 0.00000 0.00000 -0.00003 -0.00003 2.09666 A41 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A42 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06892 A43 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A44 2.09667 0.00000 0.00000 0.00002 0.00002 2.09670 A45 1.64388 0.00000 0.00000 0.00015 0.00015 1.64403 A46 1.69851 0.00000 0.00000 0.00008 0.00008 1.69859 A47 1.73627 0.00000 0.00000 -0.00007 -0.00007 1.73619 A48 2.10609 0.00000 0.00000 -0.00009 -0.00009 2.10600 A49 2.02367 0.00000 0.00000 0.00003 0.00003 2.02370 A50 2.07695 0.00000 0.00000 0.00000 0.00000 2.07696 D1 -1.78300 0.00000 0.00000 -0.00031 -0.00031 -1.78330 D2 2.37627 0.00000 0.00000 -0.00026 -0.00026 2.37601 D3 0.30168 0.00000 0.00000 -0.00031 -0.00031 0.30137 D4 1.78297 0.00000 0.00000 0.00047 0.00047 1.78344 D5 -2.37630 0.00000 0.00000 0.00047 0.00047 -2.37583 D6 -0.30171 0.00000 0.00000 0.00045 0.00045 -0.30126 D7 -0.00011 0.00000 0.00000 0.00010 0.00010 0.00000 D8 2.59234 0.00000 0.00000 0.00014 0.00014 2.59248 D9 -1.77288 0.00000 0.00000 0.00024 0.00024 -1.77263 D10 -2.59249 0.00000 0.00000 0.00021 0.00021 -2.59228 D11 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D12 1.91793 0.00000 0.00000 0.00035 0.00035 1.91827 D13 1.77270 0.00000 0.00000 0.00030 0.00030 1.77300 D14 -1.91804 0.00000 0.00000 0.00033 0.00033 -1.91771 D15 -0.00007 0.00000 0.00000 0.00043 0.00043 0.00036 D16 0.18736 0.00000 0.00000 -0.00042 -0.00042 0.18694 D17 -2.47155 0.00000 0.00000 -0.00033 -0.00033 -2.47187 D18 2.16086 0.00000 0.00000 -0.00041 -0.00041 2.16045 D19 -1.12703 0.00000 0.00000 -0.00032 -0.00032 -1.12734 D20 0.99656 0.00000 0.00000 -0.00037 -0.00037 0.99619 D21 3.11071 0.00000 0.00000 -0.00037 -0.00037 3.11035 D22 1.11977 0.00000 0.00000 -0.00028 -0.00028 1.11950 D23 -3.03983 0.00000 0.00000 -0.00033 -0.00033 -3.04016 D24 -0.92567 0.00000 0.00000 -0.00033 -0.00033 -0.92600 D25 -3.12500 0.00000 0.00000 -0.00029 -0.00029 -3.12529 D26 -1.00141 0.00000 0.00000 -0.00035 -0.00035 -1.00176 D27 1.11274 0.00000 0.00000 -0.00034 -0.00034 1.11240 D28 -0.18729 0.00000 0.00000 0.00005 0.00005 -0.18724 D29 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D30 -2.16078 0.00000 0.00000 0.00004 0.00004 -2.16074 D31 1.12710 0.00000 0.00000 -0.00032 -0.00032 1.12678 D32 -0.99645 0.00000 0.00000 -0.00037 -0.00037 -0.99682 D33 -3.11060 0.00000 0.00000 -0.00036 -0.00036 -3.11097 D34 -1.11971 0.00000 0.00000 -0.00028 -0.00028 -1.11998 D35 3.03993 0.00000 0.00000 -0.00033 -0.00033 3.03960 D36 0.92577 0.00000 0.00000 -0.00032 -0.00032 0.92545 D37 3.12506 0.00000 0.00000 -0.00027 -0.00027 3.12480 D38 1.00152 0.00000 0.00000 -0.00032 -0.00032 1.00119 D39 -1.11264 0.00000 0.00000 -0.00031 -0.00031 -1.11295 D40 -0.00026 0.00000 0.00000 0.00089 0.00089 0.00063 D41 2.09703 0.00000 0.00000 0.00096 0.00096 2.09799 D42 -2.16760 0.00000 0.00000 0.00094 0.00094 -2.16666 D43 2.16705 0.00000 0.00000 0.00093 0.00093 2.16798 D44 -2.01885 0.00000 0.00000 0.00100 0.00100 -2.01785 D45 -0.00029 0.00000 0.00000 0.00098 0.00098 0.00069 D46 -2.09759 0.00000 0.00000 0.00096 0.00096 -2.09664 D47 -0.00030 0.00000 0.00000 0.00102 0.00102 0.00072 D48 2.01825 0.00000 0.00000 0.00100 0.00100 2.01925 D49 1.21361 0.00000 0.00000 -0.00052 -0.00052 1.21309 D50 -0.55029 0.00000 0.00000 -0.00068 -0.00068 -0.55097 D51 3.00550 0.00000 0.00000 -0.00052 -0.00052 3.00498 D52 -0.96133 0.00000 0.00000 -0.00054 -0.00054 -0.96187 D53 -2.72523 0.00000 0.00000 -0.00070 -0.00070 -2.72593 D54 0.83056 0.00000 0.00000 -0.00054 -0.00054 0.83002 D55 -2.96100 0.00000 0.00000 -0.00056 -0.00056 -2.96156 D56 1.55829 0.00000 0.00000 -0.00072 -0.00072 1.55757 D57 -1.16911 0.00000 0.00000 -0.00056 -0.00056 -1.16967 D58 -1.21325 0.00000 0.00000 -0.00051 -0.00051 -1.21376 D59 0.55066 0.00000 0.00000 -0.00066 -0.00066 0.55000 D60 -3.00514 0.00000 0.00000 -0.00053 -0.00053 -3.00568 D61 2.96138 0.00000 0.00000 -0.00055 -0.00055 2.96083 D62 -1.55788 0.00000 0.00000 -0.00070 -0.00070 -1.55858 D63 1.16949 0.00000 0.00000 -0.00057 -0.00057 1.16892 D64 0.96171 0.00000 0.00000 -0.00053 -0.00053 0.96118 D65 2.72563 0.00000 0.00000 -0.00069 -0.00069 2.72495 D66 -0.83018 0.00000 0.00000 -0.00056 -0.00056 -0.83073 D67 1.15237 0.00000 0.00000 -0.00010 -0.00010 1.15226 D68 -1.73969 0.00000 0.00000 -0.00006 -0.00006 -1.73976 D69 -0.58097 0.00000 0.00000 0.00008 0.00008 -0.58089 D70 2.81016 0.00000 0.00000 0.00012 0.00012 2.81028 D71 2.98723 0.00000 0.00000 -0.00005 -0.00005 2.98718 D72 0.09517 0.00000 0.00000 -0.00001 -0.00001 0.09516 D73 -0.00008 0.00000 0.00000 0.00019 0.00019 0.00011 D74 -2.89305 0.00000 0.00000 0.00016 0.00016 -2.89289 D75 2.89293 0.00000 0.00000 0.00015 0.00015 2.89307 D76 -0.00004 0.00000 0.00000 0.00011 0.00011 0.00007 D77 -1.15231 0.00000 0.00000 -0.00010 -0.00010 -1.15241 D78 0.58095 0.00000 0.00000 0.00010 0.00010 0.58105 D79 -2.98722 0.00000 0.00000 -0.00006 -0.00006 -2.98728 D80 1.73972 0.00000 0.00000 -0.00007 -0.00007 1.73965 D81 -2.81021 0.00000 0.00000 0.00013 0.00013 -2.81008 D82 -0.09520 0.00000 0.00000 -0.00003 -0.00003 -0.09523 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-3.280984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.301 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5577 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5146 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0983 -DE/DX = 0.0 ! ! R15 R(10,23) 1.0987 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5146 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,22) 1.0983 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4114 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0871 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3828 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0871 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5843 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8901 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8904 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.5615 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.5609 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2915 -DE/DX = 0.0 ! ! A7 A(3,2,6) 127.2477 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9506 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.0505 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.4618 -DE/DX = 0.0 ! ! A11 A(6,2,15) 88.5801 -DE/DX = 0.0 ! ! A12 A(9,2,15) 102.2663 -DE/DX = 0.0 ! ! A13 A(2,3,7) 127.2488 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9509 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.05 -DE/DX = 0.0 ! ! A16 A(7,3,8) 116.4622 -DE/DX = 0.0 ! ! A17 A(7,3,12) 88.5786 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.265 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8357 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8356 -DE/DX = 0.0 ! ! A21 A(11,10,15) 112.8252 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.963 -DE/DX = 0.0 ! ! A23 A(11,10,23) 109.1842 -DE/DX = 0.0 ! ! A24 A(15,10,16) 110.1643 -DE/DX = 0.0 ! ! A25 A(15,10,23) 108.0591 -DE/DX = 0.0 ! ! A26 A(16,10,23) 105.3233 -DE/DX = 0.0 ! ! A27 A(10,11,12) 112.8258 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.1838 -DE/DX = 0.0 ! ! A29 A(10,11,22) 110.9628 -DE/DX = 0.0 ! ! A30 A(12,11,17) 108.0568 -DE/DX = 0.0 ! ! A31 A(12,11,22) 110.1656 -DE/DX = 0.0 ! ! A32 A(17,11,22) 105.3241 -DE/DX = 0.0 ! ! A33 A(3,12,11) 94.1921 -DE/DX = 0.0 ! ! A34 A(3,12,13) 97.3168 -DE/DX = 0.0 ! ! A35 A(3,12,18) 99.4783 -DE/DX = 0.0 ! ! A36 A(11,12,13) 120.6673 -DE/DX = 0.0 ! ! A37 A(11,12,18) 115.9492 -DE/DX = 0.0 ! ! A38 A(13,12,18) 119.0016 -DE/DX = 0.0 ! ! A39 A(12,13,14) 118.541 -DE/DX = 0.0 ! ! A40 A(12,13,19) 120.1314 -DE/DX = 0.0 ! ! A41 A(14,13,19) 119.7621 -DE/DX = 0.0 ! ! A42 A(13,14,15) 118.5416 -DE/DX = 0.0 ! ! A43 A(13,14,20) 119.7618 -DE/DX = 0.0 ! ! A44 A(15,14,20) 120.1306 -DE/DX = 0.0 ! ! A45 A(2,15,10) 94.1874 -DE/DX = 0.0 ! ! A46 A(2,15,14) 97.3177 -DE/DX = 0.0 ! ! A47 A(2,15,21) 99.4807 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6702 -DE/DX = 0.0 ! ! A49 A(10,15,21) 115.948 -DE/DX = 0.0 ! ! A50 A(14,15,21) 119.0005 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -102.1582 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 136.1502 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.285 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 102.1565 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -136.152 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2864 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) -0.006 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 148.5303 -DE/DX = 0.0 ! ! D9 D(6,2,3,12) -101.5783 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -148.5388 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0024 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.889 -DE/DX = 0.0 ! ! D13 D(15,2,3,7) 101.5682 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.8955 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.004 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7347 -DE/DX = 0.0 ! ! D17 D(6,2,9,1) -141.6091 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 123.8084 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) -64.5739 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) 57.0986 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 178.2307 -DE/DX = 0.0 ! ! D22 D(6,2,15,10) 64.1583 -DE/DX = 0.0 ! ! D23 D(6,2,15,14) -174.1693 -DE/DX = 0.0 ! ! D24 D(6,2,15,21) -53.0372 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -179.0491 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -57.3767 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 63.7554 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.731 -DE/DX = 0.0 ! ! D29 D(7,3,8,1) 141.6163 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.8035 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 64.5781 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -57.0922 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -178.2245 -DE/DX = 0.0 ! ! D34 D(7,3,12,11) -64.1545 -DE/DX = 0.0 ! ! D35 D(7,3,12,13) 174.1752 -DE/DX = 0.0 ! ! D36 D(7,3,12,18) 53.0428 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 179.0529 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 57.3826 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -63.7497 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0147 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 120.1511 -DE/DX = 0.0 ! ! D42 D(15,10,11,22) -124.1942 -DE/DX = 0.0 ! ! D43 D(16,10,11,12) 124.1627 -DE/DX = 0.0 ! ! D44 D(16,10,11,17) -115.6714 -DE/DX = 0.0 ! ! D45 D(16,10,11,22) -0.0168 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) -120.1833 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) -0.0174 -DE/DX = 0.0 ! ! D48 D(23,10,11,22) 115.6372 -DE/DX = 0.0 ! ! D49 D(11,10,15,2) 69.5347 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) -31.5291 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) 172.2025 -DE/DX = 0.0 ! ! D52 D(16,10,15,2) -55.0804 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) -156.1442 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 47.5874 -DE/DX = 0.0 ! ! D55 D(23,10,15,2) -169.6529 -DE/DX = 0.0 ! ! D56 D(23,10,15,14) 89.2833 -DE/DX = 0.0 ! ! D57 D(23,10,15,21) -66.9851 -DE/DX = 0.0 ! ! D58 D(10,11,12,3) -69.5143 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 31.5507 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) -172.1821 -DE/DX = 0.0 ! ! D61 D(17,11,12,3) 169.6749 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) -89.2601 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 67.0071 -DE/DX = 0.0 ! ! D64 D(22,11,12,3) 55.1021 -DE/DX = 0.0 ! ! D65 D(22,11,12,13) 156.1671 -DE/DX = 0.0 ! ! D66 D(22,11,12,18) -47.5657 -DE/DX = 0.0 ! ! D67 D(3,12,13,14) 66.0258 -DE/DX = 0.0 ! ! D68 D(3,12,13,19) -99.6771 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -33.2869 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 161.0101 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) 171.1557 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) 5.4527 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0046 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) -165.7593 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 165.7524 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) -0.0023 -DE/DX = 0.0 ! ! D77 D(13,14,15,2) -66.0222 -DE/DX = 0.0 ! ! D78 D(13,14,15,10) 33.2862 -DE/DX = 0.0 ! ! D79 D(13,14,15,21) -171.1552 -DE/DX = 0.0 ! ! D80 D(20,14,15,2) 99.6784 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -161.0131 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) -5.4545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578863 -0.000855 0.173563 2 6 0 0.716826 0.692246 -0.870567 3 6 0 0.716451 -0.691152 -0.871752 4 1 0 3.467565 -0.000512 -0.482328 5 1 0 2.877431 -0.001847 1.225581 6 1 0 0.389060 1.347549 -1.665918 7 1 0 0.388252 -1.344930 -1.668175 8 8 0 1.780249 -1.144449 -0.095263 9 8 0 1.780834 1.143629 -0.093261 10 6 0 -2.115308 0.779857 -0.607488 11 6 0 -2.115843 -0.777804 -0.608582 12 6 0 -1.108185 -1.366401 0.356965 13 6 0 -0.785410 -0.706750 1.528597 14 6 0 -0.785100 0.704688 1.529736 15 6 0 -1.107489 1.366387 0.359148 16 1 0 -1.943756 1.173449 -1.618411 17 1 0 -3.113229 -1.138703 -0.321929 18 1 0 -0.971014 -2.445332 0.303548 19 1 0 -0.318752 -1.247139 2.348321 20 1 0 -0.318237 1.243543 2.350352 21 1 0 -0.969823 2.445342 0.307510 22 1 0 -1.944859 -1.170090 -1.620107 23 1 0 -3.112529 1.141045 -0.320632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244500 0.000000 3 C 2.244498 1.383399 0.000000 4 H 1.104529 2.863077 2.863087 0.000000 5 H 1.093566 3.089308 3.089302 1.806990 0.000000 6 H 3.161822 1.081404 2.212281 3.563053 4.046434 7 H 3.161853 2.212290 1.081402 3.563125 4.046445 8 O 1.420514 2.259517 1.392867 2.074957 2.062518 9 O 1.420524 1.392862 2.259509 2.074968 2.062519 10 C 4.822322 2.845675 3.201962 5.638538 5.375746 11 C 4.822413 3.202140 2.845814 5.638668 5.375784 12 C 3.936074 3.012562 2.301087 4.848459 4.301353 13 C 3.694962 3.157513 2.831520 4.757141 3.742341 14 C 3.695030 2.831500 3.157558 4.757192 3.742438 15 C 3.936113 2.301041 3.012531 4.848466 4.301438 16 H 5.004422 2.805267 3.333308 5.652545 5.719569 17 H 5.825815 4.280502 3.894747 6.680423 6.290886 18 H 4.312075 3.751233 2.702964 5.127936 4.650946 19 H 3.831315 3.898061 3.427774 4.889055 3.609278 20 H 3.831465 3.427769 3.898150 4.889176 3.609487 21 H 4.312191 2.702960 3.751236 5.128007 4.651124 22 H 5.004840 3.333867 2.805706 5.653033 5.719896 23 H 5.825814 3.894587 4.280393 6.680340 6.290994 6 7 8 9 10 6 H 0.000000 7 H 2.692479 0.000000 8 O 3.257671 2.109953 0.000000 9 O 2.109945 3.257693 2.288079 0.000000 10 C 2.777482 3.450737 4.375008 3.946730 0.000000 11 C 3.451032 2.777565 3.946830 4.375106 1.557661 12 C 3.701260 2.518131 2.932035 3.853490 2.559471 13 C 3.975481 3.464695 3.067754 3.555268 2.922582 14 C 3.464697 3.975466 3.555412 3.067704 2.518497 15 C 2.518116 3.701152 3.853547 2.932014 1.514629 16 H 2.339786 3.432633 4.643366 4.024866 1.098322 17 H 4.500420 3.757030 4.898728 5.404922 2.181344 18 H 4.484924 2.635561 3.069332 4.539908 3.541361 19 H 4.831927 4.079419 3.222958 4.010655 4.009131 20 H 4.079401 4.831965 4.010883 3.222937 3.491889 21 H 2.635552 4.484848 4.540014 3.069395 2.218829 22 H 3.433334 2.340146 4.025200 4.643849 2.203802 23 H 3.756802 4.500157 5.404957 4.898643 1.098723 11 12 13 14 15 11 C 0.000000 12 C 1.514630 0.000000 13 C 2.518459 1.382767 0.000000 14 C 2.922510 2.401913 1.411438 0.000000 15 C 2.559460 2.732790 2.401925 1.382771 0.000000 16 H 2.203806 3.324325 3.844551 3.387189 2.155762 17 H 1.098724 2.129071 3.004957 3.499563 3.280600 18 H 2.218843 1.088926 2.134915 3.385370 3.814567 19 H 3.491860 2.145443 1.087078 2.167301 3.377785 20 H 4.009055 3.377783 2.167297 1.087077 2.145438 21 H 3.541364 3.814575 3.385372 2.134908 1.088927 22 H 1.098320 2.155777 3.387232 3.844651 3.324508 23 H 2.181348 3.280826 3.499925 3.005195 2.129100 16 17 18 19 20 16 H 0.000000 17 H 2.897340 0.000000 18 H 4.211381 2.586036 0.000000 19 H 4.922891 3.866664 2.458091 0.000000 20 H 4.289325 4.541824 4.268879 2.490683 0.000000 21 H 2.505081 4.223241 4.890676 4.268866 2.458066 22 H 2.343540 1.746808 2.505007 4.289356 4.923014 23 H 1.746800 2.279749 4.223480 4.542238 3.866876 21 22 23 21 H 0.000000 22 H 4.211621 0.000000 23 H 2.585913 2.897142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587573 -0.000032 0.207442 2 6 0 0.755840 0.691742 -0.889818 3 6 0 0.755830 -0.691657 -0.889892 4 1 0 3.494582 0.000017 -0.422891 5 1 0 2.856081 -0.000101 1.267532 6 1 0 0.450685 1.346319 -1.694705 7 1 0 0.450587 -1.346160 -1.694804 8 8 0 1.797208 -1.144052 -0.083076 9 8 0 1.797187 1.144027 -0.082912 10 6 0 -2.082655 0.778821 -0.707517 11 6 0 -2.082786 -0.778841 -0.707364 12 6 0 -1.102874 -1.366398 0.286946 13 6 0 -0.813732 -0.705721 1.466754 14 6 0 -0.813792 0.705717 1.466758 15 6 0 -1.102895 1.366392 0.286934 16 1 0 -1.882496 1.171646 -1.713467 17 1 0 -3.087839 -1.139771 -0.448920 18 1 0 -0.963980 -2.445335 0.238328 19 1 0 -0.370462 -1.245330 2.299865 20 1 0 -0.370601 1.245353 2.299892 21 1 0 -0.964072 2.445341 0.238361 22 1 0 -1.882989 -1.171894 -1.713295 23 1 0 -3.087722 1.139978 -0.449450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534318 0.9990325 0.9274111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00005 0.00036 0.04865 -0.00053 0.00000 3 2PX -0.00004 -0.00027 -0.00093 -0.00014 0.00000 4 2PY -0.00043 0.00007 0.00000 0.00000 -0.00006 5 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00042 -0.00274 -0.01346 0.00269 0.00000 7 3PX 0.00012 0.00081 0.00021 -0.00125 0.00000 8 3PY 0.00117 -0.00018 0.00000 0.00000 -0.00003 9 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00002 0.00015 -0.00874 0.00018 0.00000 11 4YY 0.00006 0.00037 -0.00875 0.00004 0.00000 12 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00019 -0.00003 0.00000 0.00000 -0.00004 14 4XZ 0.00001 0.00006 0.00006 0.00017 0.00000 15 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70081 0.70359 17 2S -0.00012 0.00027 -0.00037 0.03454 0.03568 18 2PX -0.00019 0.00017 0.00006 0.00042 0.00032 19 2PY -0.00007 0.00014 0.00013 0.00028 -0.00007 20 2PZ -0.00015 0.00016 0.00003 0.00052 0.00061 21 3S 0.00141 -0.00154 0.00100 -0.00724 -0.01892 22 3PX 0.00100 -0.00053 0.00084 0.00005 0.00002 23 3PY 0.00039 -0.00056 -0.00051 -0.00056 0.00447 24 3PZ 0.00090 -0.00051 0.00071 -0.00059 -0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00612 26 4YY -0.00014 0.00001 -0.00003 -0.00642 -0.00591 27 4ZZ -0.00006 0.00001 -0.00006 -0.00633 -0.00608 28 4XY -0.00002 0.00007 -0.00004 0.00009 -0.00004 29 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 30 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70325 -0.70115 32 2S 0.00019 0.00022 -0.00037 0.03466 -0.03556 33 2PX 0.00023 0.00011 0.00006 0.00042 -0.00032 34 2PY -0.00011 -0.00011 -0.00013 -0.00028 -0.00007 35 2PZ 0.00020 0.00011 0.00003 0.00052 -0.00061 36 3S -0.00181 -0.00105 0.00100 -0.00730 0.01889 37 3PX -0.00111 -0.00021 0.00084 0.00005 -0.00002 38 3PY 0.00054 0.00042 0.00051 0.00055 0.00447 39 3PZ -0.00101 -0.00022 0.00071 -0.00060 0.00249 40 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 41 4YY 0.00014 -0.00003 -0.00003 -0.00644 0.00589 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00636 0.00606 43 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00004 44 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 45 4YZ -0.00004 -0.00007 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00002 0.00013 -0.00010 -0.00021 0.00000 47 2S 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2S 0.11332 0.15964 178 18 H 1S 0.00000 -0.00016 0.21689 179 2S -0.00010 -0.00027 0.11507 0.16312 180 19 H 1S 0.00000 0.00000 -0.00002 -0.00108 0.21724 181 2S 0.00000 -0.00006 -0.00105 -0.00576 0.11525 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00000 0.00000 -0.00014 -0.00090 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 186 22 H 1S -0.00052 -0.00805 -0.00001 -0.00029 0.00000 187 2S -0.00875 -0.02613 -0.00039 -0.00053 0.00000 188 23 H 1S -0.00005 -0.00190 0.00000 0.00000 0.00000 189 2S -0.00190 -0.00682 0.00000 -0.00010 0.00000 181 182 183 184 185 181 2S 0.16429 182 20 H 1S -0.00090 0.21724 183 2S -0.00524 0.11525 0.16429 184 21 H 1S 0.00000 -0.00002 -0.00105 0.21689 185 2S -0.00014 -0.00108 -0.00576 0.11507 0.16312 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00018 0.00000 0.00002 0.00000 -0.00016 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 189 2S 0.00000 0.00000 -0.00006 -0.00016 -0.00027 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17240 188 23 H 1S 0.00000 0.00043 0.21519 189 2S 0.00037 0.00391 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67630 4 2PY 0.53364 5 2PZ 0.77484 6 3S 0.44897 7 3PX 0.18878 8 3PY 0.10122 9 3PZ 0.28847 10 4XX 0.00761 11 4YY 0.00402 12 4ZZ 0.01050 13 4XY 0.02513 14 4XZ 0.01633 15 4YZ 0.01270 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60645 19 2PY 0.75458 20 2PZ 0.64390 21 3S 0.48907 22 3PX 0.27375 23 3PY 0.17608 24 3PZ 0.24778 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60645 34 2PY 0.75457 35 2PZ 0.64391 36 3S 0.48907 37 3PX 0.27374 38 3PY 0.17607 39 3PZ 0.24779 40 4XX -0.00674 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01212 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54065 47 2S 0.33334 48 5 H 1S 0.54104 49 2S 0.30637 50 6 H 1S 0.52886 51 2S 0.31107 52 7 H 1S 0.52886 53 2S 0.31107 54 8 O 1S 1.99235 55 2S 0.89849 56 2PX 0.90460 57 2PY 0.96625 58 2PZ 1.04404 59 3S 1.01131 60 3PX 0.48631 61 3PY 0.56109 62 3PZ 0.60067 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90460 72 2PY 0.96625 73 2PZ 1.04403 74 3S 1.01131 75 3PX 0.48632 76 3PY 0.56110 77 3PZ 0.60067 78 4XX 0.00299 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00583 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70887 87 2PY 0.68425 88 2PZ 0.71024 89 3S 0.58576 90 3PX 0.31162 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00752 99 11 C 1S 1.99218 100 2S 0.68146 101 2PX 0.70886 102 2PY 0.68425 103 2PZ 0.71024 104 3S 0.58577 105 3PX 0.31162 106 3PY 0.27242 107 3PZ 0.30475 108 4XX 0.00442 109 4YY -0.00230 110 4ZZ 0.00462 111 4XY 0.00713 112 4XZ 0.00536 113 4YZ 0.00752 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60226 117 2PY 0.72573 118 2PZ 0.69718 119 3S 0.58678 120 3PX 0.33971 121 3PY 0.24543 122 3PZ 0.24618 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99196 130 2S 0.70788 131 2PX 0.60696 132 2PY 0.74878 133 2PZ 0.72129 134 3S 0.49775 135 3PX 0.40282 136 3PY 0.20002 137 3PZ 0.21532 138 4XX -0.01975 139 4YY 0.00166 140 4ZZ 0.00313 141 4XY 0.00646 142 4XZ 0.00532 143 4YZ 0.01200 144 14 C 1S 1.99196 145 2S 0.70788 146 2PX 0.60695 147 2PY 0.74878 148 2PZ 0.72130 149 3S 0.49775 150 3PX 0.40282 151 3PY 0.20002 152 3PZ 0.21532 153 4XX -0.01975 154 4YY 0.00166 155 4ZZ 0.00313 156 4XY 0.00646 157 4XZ 0.00532 158 4YZ 0.01200 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60224 162 2PY 0.72574 163 2PZ 0.69719 164 3S 0.58678 165 3PX 0.33974 166 3PY 0.24542 167 3PZ 0.24615 168 4XX -0.01607 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53342 175 2S 0.33924 176 17 H 1S 0.52925 177 2S 0.32172 178 18 H 1S 0.53316 179 2S 0.34211 180 19 H 1S 0.53326 181 2S 0.34344 182 20 H 1S 0.53326 183 2S 0.34344 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.53342 187 2S 0.33923 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653410 -0.062517 -0.062516 0.344920 0.370049 0.005511 2 C -0.062517 4.925844 0.511388 0.005053 0.005087 0.363408 3 C -0.062516 0.511388 4.925827 0.005054 0.005086 -0.045553 4 H 0.344920 0.005053 0.005054 0.685969 -0.067639 0.000722 5 H 0.370049 0.005087 0.005086 -0.067639 0.603048 -0.000316 6 H 0.005511 0.363408 -0.045553 0.000722 -0.000316 0.566958 7 H 0.005511 -0.045551 0.363412 0.000722 -0.000316 -0.000241 8 O 0.265673 -0.040900 0.232654 -0.050479 -0.034075 0.002095 9 O 0.265672 0.232646 -0.040899 -0.050477 -0.034075 -0.034867 10 C 0.000003 -0.016331 -0.008676 0.000003 -0.000003 -0.002068 11 C 0.000003 -0.008676 -0.016329 0.000003 -0.000003 0.000177 12 C 0.001062 -0.005094 0.108665 -0.000104 0.000223 0.001566 13 C 0.002093 -0.027136 -0.014274 0.000173 -0.000026 0.001155 14 C 0.002093 -0.014279 -0.027136 0.000173 -0.000027 -0.000241 15 C 0.001062 0.108672 -0.005098 -0.000104 0.000223 -0.025387 16 H -0.000011 -0.005291 0.000464 0.000001 -0.000001 0.007916 17 H 0.000000 0.000388 0.002106 0.000000 0.000000 0.000014 18 H -0.000074 0.000944 -0.008925 0.000000 0.000003 -0.000045 19 H 0.000109 0.000247 0.000047 0.000002 0.000087 0.000012 20 H 0.000109 0.000046 0.000247 0.000002 0.000087 -0.000105 21 H -0.000074 -0.008925 0.000944 0.000000 0.000003 0.000007 22 H -0.000011 0.000463 -0.005285 0.000001 -0.000001 -0.000510 23 H 0.000000 0.002107 0.000388 0.000000 0.000000 -0.000275 7 8 9 10 11 12 1 C 0.005511 0.265673 0.265672 0.000003 0.000003 0.001062 2 C -0.045551 -0.040900 0.232646 -0.016331 -0.008676 -0.005094 3 C 0.363412 0.232654 -0.040899 -0.008676 -0.016329 0.108665 4 H 0.000722 -0.050479 -0.050477 0.000003 0.000003 -0.000104 5 H -0.000316 -0.034075 -0.034075 -0.000003 -0.000003 0.000223 6 H -0.000241 0.002095 -0.034867 -0.002068 0.000177 0.001566 7 H 0.566952 -0.034867 0.002095 0.000177 -0.002064 -0.025385 8 O -0.034867 8.198866 -0.046021 0.000172 0.000367 -0.020439 9 O 0.002095 -0.046021 8.198873 0.000367 0.000172 -0.000063 10 C 0.000177 0.000172 0.000367 5.075090 0.329146 -0.035088 11 C -0.002064 0.000367 0.000172 0.329146 5.075077 0.371236 12 C -0.025385 -0.020439 -0.000063 -0.035088 0.371236 4.996752 13 C -0.000242 0.001624 0.002495 -0.030120 -0.024797 0.567563 14 C 0.001155 0.002493 0.001625 -0.024796 -0.030115 -0.040454 15 C 0.001566 -0.000063 -0.020441 0.371242 -0.035093 -0.023077 16 H -0.000511 -0.000004 0.000142 0.356906 -0.028743 0.001628 17 H -0.000275 -0.000024 -0.000001 -0.035155 0.368646 -0.034293 18 H 0.000007 0.000694 -0.000014 0.005215 -0.053191 0.361729 19 H -0.000105 0.000455 -0.000013 -0.000116 0.005622 -0.049077 20 H 0.000012 -0.000013 0.000455 0.005622 -0.000116 0.005863 21 H -0.000045 -0.000014 0.000694 -0.053192 0.005215 0.000197 22 H 0.007909 0.000142 -0.000004 -0.028745 0.356914 -0.037703 23 H 0.000014 -0.000001 -0.000024 0.368641 -0.035153 0.002207 13 14 15 16 17 18 1 C 0.002093 0.002093 0.001062 -0.000011 0.000000 -0.000074 2 C -0.027136 -0.014279 0.108672 -0.005291 0.000388 0.000944 3 C -0.014274 -0.027136 -0.005098 0.000464 0.002106 -0.008925 4 H 0.000173 0.000173 -0.000104 0.000001 0.000000 0.000000 5 H -0.000026 -0.000027 0.000223 -0.000001 0.000000 0.000003 6 H 0.001155 -0.000241 -0.025387 0.007916 0.000014 -0.000045 7 H -0.000242 0.001155 0.001566 -0.000511 -0.000275 0.000007 8 O 0.001624 0.002493 -0.000063 -0.000004 -0.000024 0.000694 9 O 0.002495 0.001625 -0.020441 0.000142 -0.000001 -0.000014 10 C -0.030120 -0.024796 0.371242 0.356906 -0.035155 0.005215 11 C -0.024797 -0.030115 -0.035093 -0.028743 0.368646 -0.053191 12 C 0.567563 -0.040454 -0.023077 0.001628 -0.034293 0.361729 13 C 4.863740 0.513832 -0.040449 0.000899 -0.005809 -0.038391 14 C 0.513832 4.863724 0.567572 0.003489 0.001828 0.007059 15 C -0.040449 0.567572 4.996734 -0.037713 0.002204 0.000197 16 H 0.000899 0.003489 -0.037713 0.625257 0.004712 -0.000165 17 H -0.005809 0.001828 0.002204 0.004712 0.601468 -0.000541 18 H -0.038391 0.007059 0.000197 -0.000165 -0.000541 0.610153 19 H 0.366954 -0.050069 0.005862 0.000016 -0.000064 -0.007911 20 H -0.050070 0.366953 -0.049075 -0.000185 -0.000002 -0.000146 21 H 0.007059 -0.038390 0.361728 -0.001210 -0.000109 -0.000003 22 H 0.003490 0.000899 0.001630 -0.011487 -0.043447 -0.001213 23 H 0.001826 -0.005804 -0.034287 -0.043451 -0.010679 -0.000109 19 20 21 22 23 1 C 0.000109 0.000109 -0.000074 -0.000011 0.000000 2 C 0.000247 0.000046 -0.008925 0.000463 0.002107 3 C 0.000047 0.000247 0.000944 -0.005285 0.000388 4 H 0.000002 0.000002 0.000000 0.000001 0.000000 5 H 0.000087 0.000087 0.000003 -0.000001 0.000000 6 H 0.000012 -0.000105 0.000007 -0.000510 -0.000275 7 H -0.000105 0.000012 -0.000045 0.007909 0.000014 8 O 0.000455 -0.000013 -0.000014 0.000142 -0.000001 9 O -0.000013 0.000455 0.000694 -0.000004 -0.000024 10 C -0.000116 0.005622 -0.053192 -0.028745 0.368641 11 C 0.005622 -0.000116 0.005215 0.356914 -0.035153 12 C -0.049077 0.005863 0.000197 -0.037703 0.002207 13 C 0.366954 -0.050070 0.007059 0.003490 0.001826 14 C -0.050069 0.366953 -0.038390 0.000899 -0.005804 15 C 0.005862 -0.049075 0.361728 0.001630 -0.034287 16 H 0.000016 -0.000185 -0.001210 -0.011487 -0.043451 17 H -0.000064 -0.000002 -0.000109 -0.043447 -0.010679 18 H -0.007911 -0.000146 -0.000003 -0.001213 -0.000109 19 H 0.612031 -0.007056 -0.000146 -0.000185 -0.000002 20 H -0.007056 0.612032 -0.007911 0.000016 -0.000064 21 H -0.000146 -0.007911 0.610155 -0.000165 -0.000543 22 H -0.000185 0.000016 -0.000165 0.625233 0.004710 23 H -0.000002 -0.000064 -0.000543 0.004710 0.601473 Mulliken charges: 1 1 C 0.207919 2 C 0.078404 3 C 0.078410 4 H 0.126008 5 H 0.152583 6 H 0.160067 7 H 0.160068 8 O -0.478334 9 O -0.478338 10 C -0.278293 11 C -0.278299 12 C -0.147913 13 C -0.101593 14 C -0.101586 15 C -0.147905 16 H 0.127343 17 H 0.149032 18 H 0.124727 19 H 0.123301 20 H 0.123300 21 H 0.124724 22 H 0.127349 23 H 0.149025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486510 2 C 0.238472 3 C 0.238479 8 O -0.478334 9 O -0.478338 10 C -0.001926 11 C -0.001918 12 C -0.023186 13 C 0.021708 14 C 0.021714 15 C -0.023181 Electronic spatial extent (au): = 1485.1869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0001 XZ= 2.8236 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0001 XZ= 2.8236 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7728 YYY= 0.0005 ZZZ= -0.9010 XYY= -4.0793 XXY= 0.0000 XXZ= 0.4491 XZZ= 11.0201 YZZ= -0.0004 YYZ= -2.8064 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9210 YYYY= -453.5178 ZZZZ= -374.8176 XXXY= -0.0020 XXXZ= 18.8639 YYYX= -0.0006 YYYZ= 0.0006 ZZZX= 10.3950 ZZZY= 0.0027 XXYY= -281.2272 XXZZ= -255.2308 YYZZ= -134.5004 XXYZ= -0.0022 YYXZ= 1.1857 ZZXY= 0.0003 N-N= 6.491435263722D+02 E-N=-2.463394827608D+03 KE= 4.958692813424D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026206 2 O -19.168144 29.026413 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891298 9 O -10.184984 15.885118 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290461 13 O -1.006404 2.783781 14 O -0.830584 1.393774 15 O -0.761096 1.732925 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871424 19 O -0.607847 1.695904 20 O -0.606734 1.505976 21 O -0.585296 1.405903 22 O -0.528808 1.344203 23 O -0.500671 1.235694 24 O -0.494694 0.988506 25 O -0.470844 1.372461 26 O -0.453093 1.129661 27 O -0.451444 1.558068 28 O -0.439883 1.455844 29 O -0.408474 1.373778 30 O -0.397520 1.222884 31 O -0.388482 1.335090 32 O -0.379527 1.738231 33 O -0.362685 1.577682 34 O -0.351212 2.029794 35 O -0.345824 1.372107 36 O -0.328491 2.080043 37 O -0.322521 1.474964 38 O -0.317249 1.376133 39 O -0.274649 1.485726 40 O -0.196484 1.364424 41 O -0.190521 1.731237 42 V -0.004622 1.485915 43 V 0.015430 1.609512 44 V 0.081001 0.915252 45 V 0.109307 1.687688 46 V 0.112675 1.183788 47 V 0.119658 0.934101 48 V 0.130575 1.027767 49 V 0.133831 1.168453 50 V 0.145671 1.769734 51 V 0.154505 1.476346 52 V 0.169648 1.340558 53 V 0.171647 1.166188 54 V 0.175194 1.480474 55 V 0.180018 1.673853 56 V 0.197235 1.280026 57 V 0.202998 1.210227 58 V 0.212515 2.247437 59 V 0.242896 1.377359 60 V 0.243184 1.426387 61 V 0.247893 1.298396 62 V 0.305768 1.659871 63 V 0.317431 1.461578 64 V 0.328666 1.784521 65 V 0.375847 2.420456 66 V 0.435524 1.974849 67 V 0.470782 1.836081 68 V 0.482679 1.849491 69 V 0.487323 1.723680 70 V 0.505737 1.943727 71 V 0.530411 2.088464 72 V 0.534106 2.109360 73 V 0.546825 2.682791 74 V 0.570173 2.010560 75 V 0.573646 2.105234 76 V 0.582493 1.892964 77 V 0.582917 2.333054 78 V 0.605969 2.037503 79 V 0.626452 1.941506 80 V 0.646685 2.544736 81 V 0.651717 2.585720 82 V 0.680280 2.396438 83 V 0.691770 2.207391 84 V 0.725480 2.419991 85 V 0.738151 2.502921 86 V 0.747076 2.102207 87 V 0.763054 2.595449 88 V 0.804861 2.689980 89 V 0.813009 2.493191 90 V 0.824743 2.636360 91 V 0.835674 2.550306 92 V 0.847822 2.543955 93 V 0.849115 2.717497 94 V 0.859129 2.467515 95 V 0.866605 2.758914 96 V 0.882312 2.477214 97 V 0.888053 2.763377 98 V 0.891083 2.716588 99 V 0.897254 2.421000 100 V 0.904022 2.640320 101 V 0.919494 2.645919 102 V 0.950560 2.581727 103 V 0.962272 2.723154 104 V 0.973372 2.502514 105 V 0.985602 2.702244 106 V 1.011339 2.626593 107 V 1.053427 2.444088 108 V 1.076134 2.863381 109 V 1.120403 2.670354 110 V 1.129681 2.448664 111 V 1.140314 2.491351 112 V 1.148116 2.912401 113 V 1.199602 2.731494 114 V 1.202988 2.410058 115 V 1.251523 2.443011 116 V 1.289947 2.614851 117 V 1.314307 3.088020 118 V 1.329327 2.513726 119 V 1.399911 2.550935 120 V 1.415037 2.593768 121 V 1.441390 2.613842 122 V 1.462966 2.614736 123 V 1.486720 2.665738 124 V 1.533130 2.751251 125 V 1.563895 2.815447 126 V 1.584154 2.784708 127 V 1.628986 2.826453 128 V 1.644039 2.794690 129 V 1.679821 2.875019 130 V 1.732442 2.883935 131 V 1.746850 2.873362 132 V 1.759795 3.108721 133 V 1.792172 3.008141 134 V 1.857993 3.081150 135 V 1.870880 3.167643 136 V 1.893829 3.375178 137 V 1.898629 3.265974 138 V 1.944163 3.272822 139 V 1.961289 3.454041 140 V 1.963138 3.440057 141 V 1.988870 3.731190 142 V 2.013186 3.677498 143 V 2.015464 3.676455 144 V 2.023230 3.500479 145 V 2.059281 3.569042 146 V 2.077818 3.498444 147 V 2.098782 3.469648 148 V 2.113554 3.535482 149 V 2.181200 3.674518 150 V 2.183687 3.631478 151 V 2.237853 3.551342 152 V 2.261895 3.625827 153 V 2.278260 3.581045 154 V 2.279627 3.533977 155 V 2.316281 3.724497 156 V 2.318616 3.591502 157 V 2.372398 3.754116 158 V 2.414593 3.847206 159 V 2.448610 3.809427 160 V 2.459891 3.794901 161 V 2.464058 3.874368 162 V 2.482323 3.840144 163 V 2.510885 4.035246 164 V 2.550390 3.953462 165 V 2.590766 4.382808 166 V 2.633652 4.414823 167 V 2.648746 4.252935 168 V 2.674129 4.230533 169 V 2.691907 4.389543 170 V 2.701520 4.314786 171 V 2.754773 4.306890 172 V 2.767562 4.287536 173 V 2.803449 4.638561 174 V 2.888694 4.501870 175 V 2.896768 4.660113 176 V 2.943394 4.756899 177 V 3.132753 4.935497 178 V 3.137583 4.878409 179 V 4.011848 10.923789 180 V 4.124328 10.774171 181 V 4.127727 10.127352 182 V 4.223110 10.317882 183 V 4.288372 10.231852 184 V 4.360761 10.435624 185 V 4.379898 10.329667 186 V 4.448621 10.394593 187 V 4.509001 10.502718 188 V 4.603250 10.567458 189 V 4.870948 11.529633 Total kinetic energy from orbitals= 4.958692813424D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\30-Nov-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity p op=full gfprint integral=grid=ultrafine\\Title Card Required\\0,1\C,2. 5788629501,-0.0008546219,0.1735625736\C,0.7168255653,0.6922463157,-0.8 705672659\C,0.7164508142,-0.6911523075,-0.8717515864\H,3.4675652454,-0 .0005120602,-0.4823281905\H,2.8774314087,-0.0018467015,1.2255813107\H, 0.3890598778,1.3475485238,-1.665918156\H,0.3882521224,-1.3449297396,-1 .6681754693\O,1.7802493429,-1.1444492093,-0.0952633042\O,1.7808339527, 1.1436286345,-0.0932611836\C,-2.1153079913,0.7798567167,-0.6074880116\ C,-2.1158434929,-0.7778041797,-0.6085818631\C,-1.1081850738,-1.3664014 075,0.3569654934\C,-0.785410407,-0.7067495663,1.5285967984\C,-0.785100 3536,0.7046884049,1.5297360115\C,-1.1074893803,1.3663873641,0.35914811 33\H,-1.9437561559,1.1734492232,-1.6184114543\H,-3.113228896,-1.138703 0461,-0.3219291767\H,-0.9710141766,-2.4453318104,0.3035478819\H,-0.318 7524091,-1.2471388798,2.348321126\H,-0.3182365928,1.2435432555,2.35035 19979\H,-0.9698225641,2.4453423068,0.3075102781\H,-1.944858706,-1.1700 902372,-1.6201065676\H,-3.1125290802,1.1410450219,-0.3206323556\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=4.665e-09\RMSF=1.61 5e-06\Dipole=-0.0623586,0.0003549,-0.4249494\Quadrupole=0.450606,-1.71 12462,1.2606402,-0.0023205,2.1257721,-0.0031378\PG=C01 [X(C9H12O2)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 1 hours 22 minutes 6.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 30 18:14:24 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5788629501,-0.0008546219,0.1735625736 C,0,0.7168255653,0.6922463157,-0.8705672659 C,0,0.7164508142,-0.6911523075,-0.8717515864 H,0,3.4675652454,-0.0005120602,-0.4823281905 H,0,2.8774314087,-0.0018467015,1.2255813107 H,0,0.3890598778,1.3475485238,-1.665918156 H,0,0.3882521224,-1.3449297396,-1.6681754693 O,0,1.7802493429,-1.1444492093,-0.0952633042 O,0,1.7808339527,1.1436286345,-0.0932611836 C,0,-2.1153079913,0.7798567167,-0.6074880116 C,0,-2.1158434929,-0.7778041797,-0.6085818631 C,0,-1.1081850738,-1.3664014075,0.3569654934 C,0,-0.785410407,-0.7067495663,1.5285967984 C,0,-0.7851003536,0.7046884049,1.5297360115 C,0,-1.1074893803,1.3663873641,0.3591481133 H,0,-1.9437561559,1.1734492232,-1.6184114543 H,0,-3.113228896,-1.1387030461,-0.3219291767 H,0,-0.9710141766,-2.4453318104,0.3035478819 H,0,-0.3187524091,-1.2471388798,2.348321126 H,0,-0.3182365928,1.2435432555,2.3503519979 H,0,-0.9698225641,2.4453423068,0.3075102781 H,0,-1.944858706,-1.1700902372,-1.6201065676 H,0,-3.1125290802,1.1410450219,-0.3206323556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.301 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3011 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5577 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5146 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(10,23) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5146 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0871 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3828 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0871 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 110.5843 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8901 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8904 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 109.5615 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.5609 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2915 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 127.2477 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9506 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.0505 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 116.4618 calculate D2E/DX2 analytically ! ! A11 A(6,2,15) 88.5801 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.2663 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 127.2488 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9509 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.05 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 116.4622 calculate D2E/DX2 analytically ! ! A17 A(7,3,12) 88.5786 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.265 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.8357 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8356 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 112.8252 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 110.963 calculate D2E/DX2 analytically ! ! A23 A(11,10,23) 109.1842 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 110.1643 calculate D2E/DX2 analytically ! ! A25 A(15,10,23) 108.0591 calculate D2E/DX2 analytically ! ! A26 A(16,10,23) 105.3233 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 112.8258 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 109.1838 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 110.9628 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 108.0568 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 110.1656 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 105.3241 calculate D2E/DX2 analytically ! ! A33 A(3,12,11) 94.1921 calculate D2E/DX2 analytically ! ! A34 A(3,12,13) 97.3168 calculate D2E/DX2 analytically ! ! A35 A(3,12,18) 99.4783 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 120.6673 calculate D2E/DX2 analytically ! ! A37 A(11,12,18) 115.9492 calculate D2E/DX2 analytically ! ! A38 A(13,12,18) 119.0016 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 118.541 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 120.1314 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 119.7621 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 118.5416 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 119.7618 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 120.1306 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 94.1874 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 97.3177 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 99.4807 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.6702 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 115.948 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 119.0005 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) -102.1582 calculate D2E/DX2 analytically ! ! D2 D(5,1,8,3) 136.1502 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.285 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) 102.1565 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,2) -136.152 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.2864 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) -0.006 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 148.5303 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,12) -101.5783 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,7) -148.5388 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0024 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.889 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,7) 101.5682 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -109.8955 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.004 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7347 calculate D2E/DX2 analytically ! ! D17 D(6,2,9,1) -141.6091 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 123.8084 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) -64.5739 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) 57.0986 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 178.2307 calculate D2E/DX2 analytically ! ! D22 D(6,2,15,10) 64.1583 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,14) -174.1693 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,21) -53.0372 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -179.0491 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -57.3767 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 63.7554 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.731 calculate D2E/DX2 analytically ! ! D29 D(7,3,8,1) 141.6163 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -123.8035 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 64.5781 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -57.0922 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -178.2245 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,11) -64.1545 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,13) 174.1752 calculate D2E/DX2 analytically ! ! D36 D(7,3,12,18) 53.0428 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 179.0529 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 57.3826 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -63.7497 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0147 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 120.1511 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,22) -124.1942 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,12) 124.1627 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,17) -115.6714 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,22) -0.0168 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) -120.1833 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) -0.0174 calculate D2E/DX2 analytically ! ! D48 D(23,10,11,22) 115.6372 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,2) 69.5347 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) -31.5291 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) 172.2025 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,2) -55.0804 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) -156.1442 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) 47.5874 calculate D2E/DX2 analytically ! ! D55 D(23,10,15,2) -169.6529 calculate D2E/DX2 analytically ! ! D56 D(23,10,15,14) 89.2833 calculate D2E/DX2 analytically ! ! D57 D(23,10,15,21) -66.9851 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,3) -69.5143 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 31.5507 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) -172.1821 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,3) 169.6749 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) -89.2601 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 67.0071 calculate D2E/DX2 analytically ! ! D64 D(22,11,12,3) 55.1021 calculate D2E/DX2 analytically ! ! D65 D(22,11,12,13) 156.1671 calculate D2E/DX2 analytically ! ! D66 D(22,11,12,18) -47.5657 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,14) 66.0258 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,19) -99.6771 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -33.2869 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 161.0101 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,14) 171.1557 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,19) 5.4527 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0046 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) -165.7593 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) 165.7524 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) -0.0023 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,2) -66.0222 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,10) 33.2862 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,21) -171.1552 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,2) 99.6784 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) -161.0131 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) -5.4545 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 2.578863 -0.000855 0.173563 2 6 0 0.716826 0.692246 -0.870567 3 6 0 0.716451 -0.691152 -0.871752 4 1 0 3.467565 -0.000512 -0.482328 5 1 0 2.877431 -0.001847 1.225581 6 1 0 0.389060 1.347549 -1.665918 7 1 0 0.388252 -1.344930 -1.668175 8 8 0 1.780249 -1.144449 -0.095263 9 8 0 1.780834 1.143629 -0.093261 10 6 0 -2.115308 0.779857 -0.607488 11 6 0 -2.115843 -0.777804 -0.608582 12 6 0 -1.108185 -1.366401 0.356965 13 6 0 -0.785410 -0.706750 1.528597 14 6 0 -0.785100 0.704688 1.529736 15 6 0 -1.107489 1.366387 0.359148 16 1 0 -1.943756 1.173449 -1.618411 17 1 0 -3.113229 -1.138703 -0.321929 18 1 0 -0.971014 -2.445332 0.303548 19 1 0 -0.318752 -1.247139 2.348321 20 1 0 -0.318237 1.243543 2.350352 21 1 0 -0.969823 2.445342 0.307510 22 1 0 -1.944859 -1.170090 -1.620107 23 1 0 -3.112529 1.141045 -0.320632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244500 0.000000 3 C 2.244498 1.383399 0.000000 4 H 1.104529 2.863077 2.863087 0.000000 5 H 1.093566 3.089308 3.089302 1.806990 0.000000 6 H 3.161822 1.081404 2.212281 3.563053 4.046434 7 H 3.161853 2.212290 1.081402 3.563125 4.046445 8 O 1.420514 2.259517 1.392867 2.074957 2.062518 9 O 1.420524 1.392862 2.259509 2.074968 2.062519 10 C 4.822322 2.845675 3.201962 5.638538 5.375746 11 C 4.822413 3.202140 2.845814 5.638668 5.375784 12 C 3.936074 3.012562 2.301087 4.848459 4.301353 13 C 3.694962 3.157513 2.831520 4.757141 3.742341 14 C 3.695030 2.831500 3.157558 4.757192 3.742438 15 C 3.936113 2.301041 3.012531 4.848466 4.301438 16 H 5.004422 2.805267 3.333308 5.652545 5.719569 17 H 5.825815 4.280502 3.894747 6.680423 6.290886 18 H 4.312075 3.751233 2.702964 5.127936 4.650946 19 H 3.831315 3.898061 3.427774 4.889055 3.609278 20 H 3.831465 3.427769 3.898150 4.889176 3.609487 21 H 4.312191 2.702960 3.751236 5.128007 4.651124 22 H 5.004840 3.333867 2.805706 5.653033 5.719896 23 H 5.825814 3.894587 4.280393 6.680340 6.290994 6 7 8 9 10 6 H 0.000000 7 H 2.692479 0.000000 8 O 3.257671 2.109953 0.000000 9 O 2.109945 3.257693 2.288079 0.000000 10 C 2.777482 3.450737 4.375008 3.946730 0.000000 11 C 3.451032 2.777565 3.946830 4.375106 1.557661 12 C 3.701260 2.518131 2.932035 3.853490 2.559471 13 C 3.975481 3.464695 3.067754 3.555268 2.922582 14 C 3.464697 3.975466 3.555412 3.067704 2.518497 15 C 2.518116 3.701152 3.853547 2.932014 1.514629 16 H 2.339786 3.432633 4.643366 4.024866 1.098322 17 H 4.500420 3.757030 4.898728 5.404922 2.181344 18 H 4.484924 2.635561 3.069332 4.539908 3.541361 19 H 4.831927 4.079419 3.222958 4.010655 4.009131 20 H 4.079401 4.831965 4.010883 3.222937 3.491889 21 H 2.635552 4.484848 4.540014 3.069395 2.218829 22 H 3.433334 2.340146 4.025200 4.643849 2.203802 23 H 3.756802 4.500157 5.404957 4.898643 1.098723 11 12 13 14 15 11 C 0.000000 12 C 1.514630 0.000000 13 C 2.518459 1.382767 0.000000 14 C 2.922510 2.401913 1.411438 0.000000 15 C 2.559460 2.732790 2.401925 1.382771 0.000000 16 H 2.203806 3.324325 3.844551 3.387189 2.155762 17 H 1.098724 2.129071 3.004957 3.499563 3.280600 18 H 2.218843 1.088926 2.134915 3.385370 3.814567 19 H 3.491860 2.145443 1.087078 2.167301 3.377785 20 H 4.009055 3.377783 2.167297 1.087077 2.145438 21 H 3.541364 3.814575 3.385372 2.134908 1.088927 22 H 1.098320 2.155777 3.387232 3.844651 3.324508 23 H 2.181348 3.280826 3.499925 3.005195 2.129100 16 17 18 19 20 16 H 0.000000 17 H 2.897340 0.000000 18 H 4.211381 2.586036 0.000000 19 H 4.922891 3.866664 2.458091 0.000000 20 H 4.289325 4.541824 4.268879 2.490683 0.000000 21 H 2.505081 4.223241 4.890676 4.268866 2.458066 22 H 2.343540 1.746808 2.505007 4.289356 4.923014 23 H 1.746800 2.279749 4.223480 4.542238 3.866876 21 22 23 21 H 0.000000 22 H 4.211621 0.000000 23 H 2.585913 2.897142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587573 -0.000032 0.207442 2 6 0 0.755840 0.691742 -0.889818 3 6 0 0.755830 -0.691657 -0.889892 4 1 0 3.494582 0.000017 -0.422891 5 1 0 2.856081 -0.000101 1.267532 6 1 0 0.450685 1.346319 -1.694705 7 1 0 0.450587 -1.346160 -1.694804 8 8 0 1.797208 -1.144052 -0.083076 9 8 0 1.797187 1.144027 -0.082912 10 6 0 -2.082655 0.778821 -0.707517 11 6 0 -2.082786 -0.778841 -0.707364 12 6 0 -1.102874 -1.366398 0.286946 13 6 0 -0.813732 -0.705721 1.466754 14 6 0 -0.813792 0.705717 1.466758 15 6 0 -1.102895 1.366392 0.286934 16 1 0 -1.882496 1.171646 -1.713467 17 1 0 -3.087839 -1.139771 -0.448920 18 1 0 -0.963980 -2.445335 0.238328 19 1 0 -0.370462 -1.245330 2.299865 20 1 0 -0.370601 1.245353 2.299892 21 1 0 -0.964072 2.445341 0.238361 22 1 0 -1.882989 -1.171894 -1.713295 23 1 0 -3.087722 1.139978 -0.449450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534318 0.9990325 0.9274111 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889805130318 -0.000060471749 0.392008865132 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889805130318 -0.000060471749 0.392008865132 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889805130318 -0.000060471749 0.392008865132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889805130318 -0.000060471749 0.392008865132 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428330283580 1.307202770170 -1.681512572906 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428330283580 1.307202770170 -1.681512572906 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428330283580 1.307202770170 -1.681512572906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428330283580 1.307202770170 -1.681512572906 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428311830765 -1.307042810511 -1.681652209025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428311830765 -1.307042810511 -1.681652209025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428311830765 -1.307042810511 -1.681652209025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428311830765 -1.307042810511 -1.681652209025 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.603802865423 0.000032247848 -0.799148480290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.603802865423 0.000032247848 -0.799148480290 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 5.397211388885 -0.000191033841 2.395288877994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 5.397211388885 -0.000191033841 2.395288877994 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851671884392 2.544174800585 -3.202529095289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851671884392 2.544174800585 -3.202529095289 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.851485337071 -2.543873746118 -3.202714971513 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.851485337071 -2.543873746118 -3.202714971513 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396230367410 -2.161944035418 -0.156991575124 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.396230367410 -2.161944035418 -0.156991575124 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.396230367410 -2.161944035418 -0.156991575124 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396230367410 -2.161944035418 -0.156991575124 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396192045633 2.161898245074 -0.156680708279 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.396192045633 2.161898245074 -0.156680708279 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.396192045633 2.161898245074 -0.156680708279 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396192045633 2.161898245074 -0.156680708279 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.935646730668 1.471757634943 -1.337013387336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.935646730668 1.471757634943 -1.337013387336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.935646730668 1.471757634943 -1.337013387336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.935646730668 1.471757634943 -1.337013387336 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.935894877448 -1.471795742248 -1.336724022605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.935894877448 -1.471795742248 -1.336724022605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.935894877448 -1.471795742248 -1.336724022605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.935894877448 -1.471795742248 -1.336724022605 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084129319448 -2.582118413592 0.542249538108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.084129319448 -2.582118413592 0.542249538108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.084129319448 -2.582118413592 0.542249538108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084129319448 -2.582118413592 0.542249538108 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.537730153436 -1.333619855923 2.771763446022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.537730153436 -1.333619855923 2.771763446022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.537730153436 -1.333619855923 2.771763446022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.537730153436 -1.333619855923 2.771763446022 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.537844168861 1.333612293804 2.771771475043 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.537844168861 1.333612293804 2.771771475043 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.537844168861 1.333612293804 2.771771475043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.537844168861 1.333612293804 2.771771475043 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.084168668945 2.582105758037 0.542226589057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.084168668945 2.582105758037 0.542226589057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.084168668945 2.582105758037 0.542226589057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.084168668945 2.582105758037 0.542226589057 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -3.557401972567 2.214090612349 -3.237983809470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -3.557401972567 2.214090612349 -3.237983809470 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.835169771472 -2.153854997868 -0.848335748967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.835169771472 -2.153854997868 -0.848335748967 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.821658034157 -4.621013716720 0.450374474721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.821658034157 -4.621013716720 0.450374474721 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.700072443844 -2.353332233405 4.346114181213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.700072443844 -2.353332233405 4.346114181213 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.700333902836 2.353376544407 4.346165519548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.700333902836 2.353376544407 4.346165519548 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.821832391845 4.621024275747 0.450436916517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.821832391845 4.621024275747 0.450436916517 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.558333444106 -2.214558688039 -3.237657708129 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.558333444106 -2.214558688039 -3.237657708129 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.834948774434 2.154245280225 -0.849338218053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.834948774434 2.154245280225 -0.849338218053 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1435263722 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.68D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74708 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31431 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56390 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01319 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88869 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01185 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 2 2S 0.00005 0.00036 0.04865 -0.00053 0.00000 3 2PX -0.00004 -0.00027 -0.00093 -0.00014 0.00000 4 2PY -0.00043 0.00006 0.00000 0.00000 -0.00006 5 2PZ -0.00001 -0.00007 -0.00040 -0.00001 0.00000 6 3S -0.00039 -0.00274 -0.01346 0.00269 0.00000 7 3PX 0.00012 0.00081 0.00021 -0.00125 0.00000 8 3PY 0.00117 -0.00017 0.00000 0.00000 -0.00003 9 3PZ 0.00002 0.00011 0.00041 -0.00115 0.00000 10 4XX 0.00002 0.00015 -0.00874 0.00018 0.00000 11 4YY 0.00005 0.00037 -0.00875 0.00004 0.00000 12 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00019 -0.00003 0.00000 0.00000 -0.00004 14 4XZ 0.00001 0.00006 0.00006 0.00017 0.00000 15 4YZ 0.00006 -0.00001 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70085 0.70355 17 2S -0.00012 0.00027 -0.00037 0.03454 0.03568 18 2PX -0.00019 0.00017 0.00006 0.00042 0.00032 19 2PY -0.00007 0.00014 0.00013 0.00028 -0.00007 20 2PZ -0.00016 0.00016 0.00003 0.00052 0.00061 21 3S 0.00143 -0.00153 0.00100 -0.00724 -0.01892 22 3PX 0.00100 -0.00052 0.00084 0.00005 0.00002 23 3PY 0.00039 -0.00055 -0.00051 -0.00056 0.00447 24 3PZ 0.00091 -0.00050 0.00071 -0.00059 -0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00637 -0.00612 26 4YY -0.00014 0.00001 -0.00003 -0.00642 -0.00591 27 4ZZ -0.00006 0.00001 -0.00006 -0.00633 -0.00608 28 4XY -0.00002 0.00007 -0.00004 0.00009 -0.00004 29 4XZ -0.00005 0.00005 0.00017 0.00020 0.00020 30 4YZ -0.00002 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70321 -0.70119 32 2S 0.00019 0.00022 -0.00037 0.03466 -0.03556 33 2PX 0.00023 0.00011 0.00006 0.00042 -0.00032 34 2PY -0.00010 -0.00011 -0.00013 -0.00028 -0.00007 35 2PZ 0.00019 0.00011 0.00003 0.00052 -0.00061 36 3S -0.00180 -0.00107 0.00100 -0.00730 0.01889 37 3PX -0.00111 -0.00022 0.00084 0.00005 -0.00002 38 3PY 0.00053 0.00042 0.00051 0.00055 0.00447 39 3PZ -0.00101 -0.00023 0.00071 -0.00060 0.00249 40 4XX 0.00009 0.00004 0.00012 -0.00639 0.00610 41 4YY 0.00014 -0.00003 -0.00003 -0.00644 0.00589 42 4ZZ 0.00006 -0.00001 -0.00006 -0.00636 0.00606 43 4XY -0.00004 -0.00006 0.00004 -0.00009 -0.00004 44 4XZ 0.00006 0.00003 0.00017 0.00020 -0.00020 45 4YZ -0.00004 -0.00007 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00002 0.00013 -0.00010 -0.00021 0.00000 47 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 48 5 H 1S 0.00002 0.00017 -0.00017 -0.00001 0.00000 49 2S 0.00002 0.00014 0.00248 0.00023 0.00000 50 6 H 1S 0.00000 0.00011 0.00006 -0.00027 -0.00008 51 2S 0.00008 0.00006 0.00031 0.00163 0.00089 52 7 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 53 2S -0.00006 0.00008 0.00031 0.00163 -0.00088 54 8 O 1S 0.79386 0.59603 -0.00006 -0.00003 0.00013 55 2S 0.02055 0.01552 0.00005 0.00011 0.00031 56 2PX -0.00011 -0.00007 -0.00010 0.00010 -0.00007 57 2PY 0.00071 0.00051 0.00000 0.00004 0.00003 58 2PZ -0.00025 -0.00019 -0.00005 0.00003 -0.00003 59 3S 0.01068 0.00769 0.00094 -0.00008 -0.00324 60 3PX -0.00028 -0.00013 0.00058 -0.00043 0.00052 61 3PY 0.00025 0.00030 -0.00045 -0.00072 -0.00023 62 3PZ -0.00021 -0.00005 0.00039 0.00015 0.00001 63 4XX -0.00658 -0.00493 -0.00014 -0.00015 0.00034 64 4YY -0.00661 -0.00500 -0.00049 -0.00001 0.00036 65 4ZZ -0.00659 -0.00488 0.00005 -0.00005 0.00033 66 4XY -0.00003 -0.00001 -0.00025 0.00004 -0.00016 67 4XZ -0.00001 -0.00003 -0.00017 -0.00031 0.00037 68 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 69 9 O 1S -0.59602 0.79387 -0.00006 -0.00003 -0.00013 70 2S -0.01540 0.02064 0.00005 0.00011 -0.00031 71 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 72 2PY 0.00054 -0.00069 0.00000 -0.00004 0.00003 73 2PZ 0.00019 -0.00025 -0.00005 0.00003 0.00003 74 3S -0.00811 0.01036 0.00094 -0.00009 0.00324 75 3PX 0.00023 -0.00020 0.00058 -0.00043 -0.00052 76 3PY 0.00016 -0.00036 0.00045 0.00072 -0.00023 77 3PZ 0.00019 -0.00011 0.00039 0.00015 -0.00001 78 4XX 0.00494 -0.00657 -0.00014 -0.00015 -0.00034 79 4YY 0.00495 -0.00665 -0.00049 -0.00001 -0.00036 80 4ZZ 0.00496 -0.00653 0.00005 -0.00005 -0.00033 81 4XY -0.00002 0.00002 0.00025 -0.00004 -0.00016 82 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 83 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 84 10 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00010 0.00009 -0.00005 -0.00009 -0.00007 86 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 87 2PY 0.00000 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00075 -0.00060 0.00003 0.00021 -0.00052 90 3PX 0.00039 -0.00026 0.00022 0.00031 0.00031 91 3PY -0.00016 -0.00005 -0.00017 0.00004 0.00019 92 3PZ 0.00011 -0.00013 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 94 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 96 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 97 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 100 2S 0.00012 0.00006 -0.00005 -0.00009 0.00007 101 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 102 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00001 103 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 104 3S -0.00089 -0.00036 0.00003 0.00021 0.00052 105 3PX -0.00045 -0.00014 0.00022 0.00031 -0.00031 106 3PY -0.00014 0.00009 0.00017 -0.00004 0.00019 107 3PZ -0.00014 -0.00010 0.00006 -0.00029 0.00052 108 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 109 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 110 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 111 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 112 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 113 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 114 12 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 115 2S -0.00011 -0.00007 0.00008 -0.00040 0.00093 116 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 117 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 118 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 119 3S 0.00094 0.00043 -0.00054 0.00143 -0.00417 120 3PX -0.00006 -0.00013 -0.00018 0.00077 -0.00116 121 3PY 0.00040 0.00015 -0.00038 0.00028 -0.00133 122 3PZ -0.00019 -0.00026 -0.00029 -0.00005 -0.00027 123 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 124 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 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120 3PX 0.33971 121 3PY 0.24543 122 3PZ 0.24618 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99196 130 2S 0.70788 131 2PX 0.60696 132 2PY 0.74878 133 2PZ 0.72129 134 3S 0.49775 135 3PX 0.40282 136 3PY 0.20002 137 3PZ 0.21532 138 4XX -0.01975 139 4YY 0.00166 140 4ZZ 0.00313 141 4XY 0.00646 142 4XZ 0.00532 143 4YZ 0.01200 144 14 C 1S 1.99196 145 2S 0.70788 146 2PX 0.60695 147 2PY 0.74878 148 2PZ 0.72130 149 3S 0.49775 150 3PX 0.40282 151 3PY 0.20002 152 3PZ 0.21532 153 4XX -0.01975 154 4YY 0.00166 155 4ZZ 0.00313 156 4XY 0.00646 157 4XZ 0.00532 158 4YZ 0.01200 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60224 162 2PY 0.72574 163 2PZ 0.69719 164 3S 0.58678 165 3PX 0.33974 166 3PY 0.24542 167 3PZ 0.24615 168 4XX -0.01607 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53342 175 2S 0.33924 176 17 H 1S 0.52925 177 2S 0.32172 178 18 H 1S 0.53316 179 2S 0.34211 180 19 H 1S 0.53326 181 2S 0.34344 182 20 H 1S 0.53326 183 2S 0.34344 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.53342 187 2S 0.33923 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653410 -0.062517 -0.062516 0.344920 0.370049 0.005511 2 C -0.062517 4.925845 0.511388 0.005053 0.005087 0.363408 3 C -0.062516 0.511388 4.925827 0.005054 0.005086 -0.045553 4 H 0.344920 0.005053 0.005054 0.685969 -0.067639 0.000722 5 H 0.370049 0.005087 0.005086 -0.067639 0.603048 -0.000316 6 H 0.005511 0.363408 -0.045553 0.000722 -0.000316 0.566958 7 H 0.005511 -0.045551 0.363412 0.000722 -0.000316 -0.000241 8 O 0.265673 -0.040900 0.232654 -0.050479 -0.034075 0.002095 9 O 0.265672 0.232646 -0.040899 -0.050477 -0.034075 -0.034867 10 C 0.000003 -0.016331 -0.008676 0.000003 -0.000003 -0.002068 11 C 0.000003 -0.008676 -0.016329 0.000003 -0.000003 0.000177 12 C 0.001062 -0.005094 0.108665 -0.000104 0.000223 0.001566 13 C 0.002093 -0.027136 -0.014274 0.000173 -0.000026 0.001155 14 C 0.002093 -0.014279 -0.027136 0.000173 -0.000027 -0.000241 15 C 0.001062 0.108672 -0.005098 -0.000104 0.000223 -0.025387 16 H -0.000011 -0.005291 0.000464 0.000001 -0.000001 0.007916 17 H 0.000000 0.000388 0.002106 0.000000 0.000000 0.000014 18 H -0.000074 0.000944 -0.008925 0.000000 0.000003 -0.000045 19 H 0.000109 0.000247 0.000047 0.000002 0.000087 0.000012 20 H 0.000109 0.000046 0.000247 0.000002 0.000087 -0.000105 21 H -0.000074 -0.008925 0.000944 0.000000 0.000003 0.000007 22 H -0.000011 0.000463 -0.005285 0.000001 -0.000001 -0.000510 23 H 0.000000 0.002107 0.000388 0.000000 0.000000 -0.000275 7 8 9 10 11 12 1 C 0.005511 0.265673 0.265672 0.000003 0.000003 0.001062 2 C -0.045551 -0.040900 0.232646 -0.016331 -0.008676 -0.005094 3 C 0.363412 0.232654 -0.040899 -0.008676 -0.016329 0.108665 4 H 0.000722 -0.050479 -0.050477 0.000003 0.000003 -0.000104 5 H -0.000316 -0.034075 -0.034075 -0.000003 -0.000003 0.000223 6 H -0.000241 0.002095 -0.034867 -0.002068 0.000177 0.001566 7 H 0.566952 -0.034867 0.002095 0.000177 -0.002064 -0.025385 8 O -0.034867 8.198866 -0.046021 0.000172 0.000367 -0.020439 9 O 0.002095 -0.046021 8.198873 0.000367 0.000172 -0.000063 10 C 0.000177 0.000172 0.000367 5.075090 0.329146 -0.035088 11 C -0.002064 0.000367 0.000172 0.329146 5.075077 0.371236 12 C -0.025385 -0.020439 -0.000063 -0.035088 0.371236 4.996752 13 C -0.000242 0.001624 0.002495 -0.030120 -0.024797 0.567563 14 C 0.001155 0.002493 0.001625 -0.024796 -0.030115 -0.040454 15 C 0.001566 -0.000063 -0.020441 0.371242 -0.035093 -0.023077 16 H -0.000511 -0.000004 0.000142 0.356906 -0.028743 0.001628 17 H -0.000275 -0.000024 -0.000001 -0.035155 0.368646 -0.034293 18 H 0.000007 0.000694 -0.000014 0.005215 -0.053191 0.361729 19 H -0.000105 0.000455 -0.000013 -0.000116 0.005622 -0.049077 20 H 0.000012 -0.000013 0.000455 0.005622 -0.000116 0.005863 21 H -0.000045 -0.000014 0.000694 -0.053192 0.005215 0.000197 22 H 0.007909 0.000142 -0.000004 -0.028745 0.356914 -0.037703 23 H 0.000014 -0.000001 -0.000024 0.368641 -0.035153 0.002207 13 14 15 16 17 18 1 C 0.002093 0.002093 0.001062 -0.000011 0.000000 -0.000074 2 C -0.027136 -0.014279 0.108672 -0.005291 0.000388 0.000944 3 C -0.014274 -0.027136 -0.005098 0.000464 0.002106 -0.008925 4 H 0.000173 0.000173 -0.000104 0.000001 0.000000 0.000000 5 H -0.000026 -0.000027 0.000223 -0.000001 0.000000 0.000003 6 H 0.001155 -0.000241 -0.025387 0.007916 0.000014 -0.000045 7 H -0.000242 0.001155 0.001566 -0.000511 -0.000275 0.000007 8 O 0.001624 0.002493 -0.000063 -0.000004 -0.000024 0.000694 9 O 0.002495 0.001625 -0.020441 0.000142 -0.000001 -0.000014 10 C -0.030120 -0.024796 0.371242 0.356906 -0.035155 0.005215 11 C -0.024797 -0.030115 -0.035093 -0.028743 0.368646 -0.053191 12 C 0.567563 -0.040454 -0.023077 0.001628 -0.034293 0.361729 13 C 4.863740 0.513832 -0.040449 0.000899 -0.005809 -0.038391 14 C 0.513832 4.863724 0.567572 0.003489 0.001828 0.007059 15 C -0.040449 0.567572 4.996735 -0.037713 0.002204 0.000197 16 H 0.000899 0.003489 -0.037713 0.625257 0.004712 -0.000165 17 H -0.005809 0.001828 0.002204 0.004712 0.601468 -0.000541 18 H -0.038391 0.007059 0.000197 -0.000165 -0.000541 0.610153 19 H 0.366954 -0.050069 0.005862 0.000016 -0.000064 -0.007911 20 H -0.050070 0.366953 -0.049075 -0.000185 -0.000002 -0.000146 21 H 0.007059 -0.038390 0.361728 -0.001210 -0.000109 -0.000003 22 H 0.003490 0.000899 0.001630 -0.011487 -0.043447 -0.001213 23 H 0.001826 -0.005804 -0.034287 -0.043451 -0.010679 -0.000109 19 20 21 22 23 1 C 0.000109 0.000109 -0.000074 -0.000011 0.000000 2 C 0.000247 0.000046 -0.008925 0.000463 0.002107 3 C 0.000047 0.000247 0.000944 -0.005285 0.000388 4 H 0.000002 0.000002 0.000000 0.000001 0.000000 5 H 0.000087 0.000087 0.000003 -0.000001 0.000000 6 H 0.000012 -0.000105 0.000007 -0.000510 -0.000275 7 H -0.000105 0.000012 -0.000045 0.007909 0.000014 8 O 0.000455 -0.000013 -0.000014 0.000142 -0.000001 9 O -0.000013 0.000455 0.000694 -0.000004 -0.000024 10 C -0.000116 0.005622 -0.053192 -0.028745 0.368641 11 C 0.005622 -0.000116 0.005215 0.356914 -0.035153 12 C -0.049077 0.005863 0.000197 -0.037703 0.002207 13 C 0.366954 -0.050070 0.007059 0.003490 0.001826 14 C -0.050069 0.366953 -0.038390 0.000899 -0.005804 15 C 0.005862 -0.049075 0.361728 0.001630 -0.034287 16 H 0.000016 -0.000185 -0.001210 -0.011487 -0.043451 17 H -0.000064 -0.000002 -0.000109 -0.043447 -0.010679 18 H -0.007911 -0.000146 -0.000003 -0.001213 -0.000109 19 H 0.612031 -0.007056 -0.000146 -0.000185 -0.000002 20 H -0.007056 0.612032 -0.007911 0.000016 -0.000064 21 H -0.000146 -0.007911 0.610155 -0.000165 -0.000543 22 H -0.000185 0.000016 -0.000165 0.625233 0.004710 23 H -0.000002 -0.000064 -0.000543 0.004710 0.601473 Mulliken charges: 1 1 C 0.207919 2 C 0.078404 3 C 0.078410 4 H 0.126008 5 H 0.152583 6 H 0.160067 7 H 0.160068 8 O -0.478334 9 O -0.478338 10 C -0.278294 11 C -0.278299 12 C -0.147912 13 C -0.101593 14 C -0.101586 15 C -0.147906 16 H 0.127343 17 H 0.149032 18 H 0.124727 19 H 0.123301 20 H 0.123300 21 H 0.124725 22 H 0.127349 23 H 0.149025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486510 2 C 0.238472 3 C 0.238479 8 O -0.478334 9 O -0.478338 10 C -0.001926 11 C -0.001918 12 C -0.023185 13 C 0.021708 14 C 0.021714 15 C -0.023181 APT charges: 1 1 C 0.812953 2 C 0.311528 3 C 0.311543 4 H -0.128401 5 H -0.052730 6 H 0.010274 7 H 0.010282 8 O -0.647147 9 O -0.647134 10 C 0.094288 11 C 0.094280 12 C 0.096370 13 C -0.068062 14 C -0.068041 15 C 0.096358 16 H -0.045915 17 H -0.051914 18 H -0.023342 19 H 0.007988 20 H 0.007988 21 H -0.023346 22 H -0.045908 23 H -0.051912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631823 2 C 0.321802 3 C 0.321825 8 O -0.647147 9 O -0.647134 10 C -0.003539 11 C -0.003542 12 C 0.073027 13 C -0.060074 14 C -0.060053 15 C 0.073012 Electronic spatial extent (au): = 1485.1869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0001 XZ= 2.8236 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0001 XZ= 2.8236 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7728 YYY= 0.0005 ZZZ= -0.9010 XYY= -4.0793 XXY= 0.0000 XXZ= 0.4491 XZZ= 11.0201 YZZ= -0.0004 YYZ= -2.8064 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9210 YYYY= -453.5178 ZZZZ= -374.8176 XXXY= -0.0020 XXXZ= 18.8639 YYYX= -0.0006 YYYZ= 0.0006 ZZZX= 10.3950 ZZZY= 0.0027 XXYY= -281.2272 XXZZ= -255.2308 YYZZ= -134.5005 XXYZ= -0.0022 YYXZ= 1.1857 ZZXY= 0.0003 N-N= 6.491435263722D+02 E-N=-2.463394826955D+03 KE= 4.958692812093D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026206 2 O -19.168144 29.026414 3 O -10.286019 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891294 9 O -10.184984 15.885121 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290461 13 O -1.006404 2.783781 14 O -0.830584 1.393774 15 O -0.761096 1.732925 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871424 19 O -0.607847 1.695904 20 O -0.606734 1.505976 21 O -0.585296 1.405903 22 O -0.528808 1.344203 23 O -0.500671 1.235694 24 O -0.494694 0.988506 25 O -0.470844 1.372461 26 O -0.453093 1.129661 27 O -0.451444 1.558068 28 O -0.439883 1.455844 29 O -0.408474 1.373778 30 O -0.397520 1.222884 31 O -0.388482 1.335090 32 O -0.379527 1.738231 33 O -0.362685 1.577681 34 O -0.351212 2.029794 35 O -0.345824 1.372107 36 O -0.328491 2.080043 37 O -0.322521 1.474964 38 O -0.317249 1.376133 39 O -0.274649 1.485726 40 O -0.196484 1.364424 41 O -0.190521 1.731237 42 V -0.004622 1.485915 43 V 0.015430 1.609512 44 V 0.081001 0.915252 45 V 0.109307 1.687688 46 V 0.112675 1.183788 47 V 0.119658 0.934101 48 V 0.130575 1.027767 49 V 0.133831 1.168453 50 V 0.145671 1.769734 51 V 0.154505 1.476346 52 V 0.169648 1.340558 53 V 0.171647 1.166188 54 V 0.175194 1.480474 55 V 0.180018 1.673853 56 V 0.197235 1.280026 57 V 0.202998 1.210227 58 V 0.212515 2.247437 59 V 0.242896 1.377359 60 V 0.243184 1.426387 61 V 0.247893 1.298396 62 V 0.305768 1.659871 63 V 0.317431 1.461578 64 V 0.328666 1.784521 65 V 0.375847 2.420456 66 V 0.435524 1.974849 67 V 0.470782 1.836081 68 V 0.482679 1.849491 69 V 0.487323 1.723680 70 V 0.505737 1.943727 71 V 0.530411 2.088463 72 V 0.534106 2.109360 73 V 0.546825 2.682791 74 V 0.570173 2.010560 75 V 0.573646 2.105234 76 V 0.582493 1.892964 77 V 0.582917 2.333054 78 V 0.605969 2.037503 79 V 0.626452 1.941506 80 V 0.646685 2.544736 81 V 0.651717 2.585720 82 V 0.680280 2.396438 83 V 0.691770 2.207391 84 V 0.725480 2.419991 85 V 0.738151 2.502921 86 V 0.747076 2.102207 87 V 0.763054 2.595449 88 V 0.804861 2.689980 89 V 0.813009 2.493191 90 V 0.824743 2.636360 91 V 0.835674 2.550306 92 V 0.847822 2.543955 93 V 0.849115 2.717497 94 V 0.859129 2.467515 95 V 0.866605 2.758914 96 V 0.882312 2.477214 97 V 0.888053 2.763377 98 V 0.891083 2.716588 99 V 0.897254 2.421000 100 V 0.904022 2.640320 101 V 0.919494 2.645919 102 V 0.950560 2.581727 103 V 0.962272 2.723154 104 V 0.973372 2.502514 105 V 0.985602 2.702244 106 V 1.011339 2.626593 107 V 1.053427 2.444088 108 V 1.076134 2.863381 109 V 1.120403 2.670354 110 V 1.129681 2.448664 111 V 1.140314 2.491351 112 V 1.148116 2.912401 113 V 1.199602 2.731494 114 V 1.202988 2.410058 115 V 1.251523 2.443011 116 V 1.289947 2.614851 117 V 1.314307 3.088020 118 V 1.329327 2.513726 119 V 1.399911 2.550935 120 V 1.415037 2.593768 121 V 1.441390 2.613842 122 V 1.462966 2.614736 123 V 1.486720 2.665738 124 V 1.533130 2.751251 125 V 1.563895 2.815447 126 V 1.584154 2.784708 127 V 1.628986 2.826453 128 V 1.644039 2.794690 129 V 1.679821 2.875019 130 V 1.732442 2.883935 131 V 1.746850 2.873362 132 V 1.759795 3.108721 133 V 1.792172 3.008141 134 V 1.857993 3.081150 135 V 1.870880 3.167643 136 V 1.893829 3.375178 137 V 1.898629 3.265974 138 V 1.944163 3.272822 139 V 1.961289 3.454041 140 V 1.963138 3.440057 141 V 1.988870 3.731190 142 V 2.013186 3.677498 143 V 2.015464 3.676455 144 V 2.023230 3.500479 145 V 2.059281 3.569042 146 V 2.077818 3.498444 147 V 2.098782 3.469648 148 V 2.113554 3.535482 149 V 2.181200 3.674518 150 V 2.183687 3.631478 151 V 2.237853 3.551342 152 V 2.261895 3.625827 153 V 2.278260 3.581045 154 V 2.279627 3.533977 155 V 2.316281 3.724497 156 V 2.318616 3.591502 157 V 2.372398 3.754116 158 V 2.414593 3.847206 159 V 2.448610 3.809427 160 V 2.459891 3.794901 161 V 2.464059 3.874368 162 V 2.482323 3.840144 163 V 2.510885 4.035246 164 V 2.550390 3.953462 165 V 2.590766 4.382808 166 V 2.633652 4.414823 167 V 2.648746 4.252935 168 V 2.674129 4.230533 169 V 2.691907 4.389543 170 V 2.701520 4.314786 171 V 2.754773 4.306890 172 V 2.767562 4.287536 173 V 2.803449 4.638561 174 V 2.888694 4.501870 175 V 2.896768 4.660113 176 V 2.943394 4.756899 177 V 3.132753 4.935497 178 V 3.137583 4.878409 179 V 4.011848 10.923789 180 V 4.124328 10.774171 181 V 4.127727 10.127352 182 V 4.223110 10.317882 183 V 4.288372 10.231852 184 V 4.360761 10.435624 185 V 4.379898 10.329667 186 V 4.448621 10.394593 187 V 4.509001 10.502718 188 V 4.603250 10.567458 189 V 4.870948 11.529633 Total kinetic energy from orbitals= 4.958692812093D+02 Exact polarizability: 113.357 0.000 96.187 -1.771 -0.001 95.221 Approx polarizability: 162.476 -0.001 176.000 -16.891 0.000 166.124 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 --- -520.8969 -6.4083 -4.6722 -4.5908 0.0009 0.0011 Low frequencies --- 0.0013 65.8852 111.1884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1838536 6.7637421 5.4488927 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 -- -520.8969 65.8746 111.1878 Red. masses -- 7.0571 3.4202 2.2877 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5111 0.3412 1.2856 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 5 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 6 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 7 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 11 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 12 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 13 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 14 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 15 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 16 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 17 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 18 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 19 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 20 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 21 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 22 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 23 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8485 162.6185 167.6640 Red. masses -- 4.4025 2.6034 4.6557 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 5 1 0.00 0.00 0.00 0.00 0.09 0.00 0.21 0.00 -0.08 6 1 0.00 0.04 0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 7 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 11 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 12 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 13 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 14 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 15 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 16 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 17 1 -0.20 0.18 0.12 -0.10 0.18 0.39 -0.05 0.00 0.14 18 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 19 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 20 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 21 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 22 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 23 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5539 264.5658 391.1457 Red. masses -- 4.1721 4.1077 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 5 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 6 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 7 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 11 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 12 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 14 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 15 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 16 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 17 1 -0.02 0.21 0.29 -0.18 -0.01 0.28 -0.05 -0.02 -0.30 18 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 19 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 20 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 21 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 22 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 23 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 10 11 12 A A A Frequencies -- 527.5304 549.2844 582.5804 Red. masses -- 3.2822 5.4811 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 2 6 -0.12 -0.01 0.10 -0.01 0.02 0.02 -0.20 -0.01 0.22 3 6 0.12 -0.01 -0.10 0.01 0.02 -0.02 0.20 -0.01 -0.22 4 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 5 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 6 1 -0.05 -0.05 0.03 -0.01 0.04 0.03 -0.36 0.05 0.34 7 1 0.05 -0.05 -0.03 0.01 0.04 -0.03 0.36 0.05 -0.34 8 8 -0.03 -0.01 0.05 -0.02 0.01 0.01 -0.04 -0.01 0.09 9 8 0.03 -0.01 -0.05 0.02 0.01 -0.01 0.04 -0.01 -0.09 10 6 0.01 0.02 0.01 -0.16 0.21 -0.14 -0.03 -0.01 0.00 11 6 -0.01 0.02 -0.01 0.16 0.21 0.14 0.03 -0.01 0.00 12 6 -0.09 -0.02 0.05 0.08 -0.06 0.16 0.07 0.03 -0.04 13 6 0.23 0.03 -0.08 0.07 -0.18 0.20 -0.12 0.03 0.02 14 6 -0.23 0.03 0.08 -0.07 -0.18 -0.20 0.12 0.03 -0.02 15 6 0.09 -0.02 -0.05 -0.08 -0.06 -0.16 -0.07 0.03 0.04 16 1 -0.13 0.05 -0.01 -0.25 0.16 -0.18 0.10 -0.03 0.01 17 1 -0.07 0.03 -0.20 0.17 0.13 0.06 0.06 -0.02 0.16 18 1 0.04 0.00 -0.02 -0.09 -0.07 -0.09 0.04 0.03 0.02 19 1 0.52 0.08 -0.21 0.04 -0.02 0.31 -0.28 0.00 0.09 20 1 -0.52 0.08 0.21 -0.04 -0.02 -0.31 0.28 0.00 -0.09 21 1 -0.04 0.00 0.02 0.09 -0.07 0.09 -0.04 0.03 -0.02 22 1 0.13 0.05 0.01 0.25 0.16 0.18 -0.10 -0.03 -0.01 23 1 0.07 0.03 0.20 -0.17 0.13 -0.06 -0.06 -0.02 -0.16 13 14 15 A A A Frequencies -- 597.3776 700.9885 744.6150 Red. masses -- 5.4914 1.1696 6.5785 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4050 19.8475 1.5319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 3 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 4 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 5 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 6 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 7 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 11 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 13 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 14 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 15 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 16 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 17 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 18 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 19 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 20 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 21 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 22 1 0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 23 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 16 17 18 A A A Frequencies -- 781.1939 817.5806 818.3746 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4355 0.9491 26.6103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 5 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 6 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 7 1 0.38 0.18 -0.33 -0.01 0.02 0.04 -0.40 -0.20 0.48 8 8 0.00 -0.01 0.00 0.03 -0.04 0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.03 0.01 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 11 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 12 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 13 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 14 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 15 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 16 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 17 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 18 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 19 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 20 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 21 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 22 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 23 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 19 20 21 A A A Frequencies -- 837.5971 849.3901 866.8191 Red. masses -- 1.9908 1.6201 3.8476 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6362 1.7943 11.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 4 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 6 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 7 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 12 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 13 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 14 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 15 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 16 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 17 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 20 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 21 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 22 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 23 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 22 23 24 A A A Frequencies -- 925.8635 961.4572 961.7322 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6574 0.1785 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 2 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 3 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 4 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 5 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 6 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.01 -0.01 7 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 8 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 10 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 11 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 12 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 13 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 14 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 15 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 16 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 17 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 18 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 19 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 20 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 21 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 22 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 23 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 25 26 27 A A A Frequencies -- 972.1283 1008.1339 1016.8961 Red. masses -- 3.5435 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0305 6.3563 2.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 4 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 5 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 6 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 7 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 8 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 10 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 11 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 14 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 15 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 16 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 17 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 18 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 19 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 20 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 21 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 22 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 23 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9471 1051.8541 1072.3368 Red. masses -- 2.8539 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6110 5.3939 82.6123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 -0.01 2 6 0.02 -0.02 0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 3 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 4 1 -0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 -0.11 5 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 -0.05 6 1 0.05 -0.10 -0.04 0.01 0.01 0.03 0.27 0.52 0.16 7 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 8 8 -0.01 0.02 -0.01 0.01 0.00 0.01 0.09 0.00 0.03 9 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 10 6 0.03 0.15 0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 11 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 12 6 -0.04 0.14 0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 13 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 14 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 15 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 16 1 0.18 0.30 0.14 0.40 -0.13 0.19 0.02 0.05 0.04 17 1 0.04 -0.18 0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 18 1 0.19 0.16 0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 19 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 20 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 21 1 0.19 -0.16 0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 22 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 23 1 0.04 0.18 0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1999 1111.3729 1163.9706 Red. masses -- 3.0191 1.7462 1.5058 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4114 4.7893 9.4543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 4 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 5 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 6 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 7 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 8 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 13 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 16 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 17 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 18 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 19 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 20 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 21 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 22 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 23 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6581 1191.3278 1198.8452 Red. masses -- 1.1792 1.1627 1.9773 Frc consts -- 0.9800 0.9723 1.6744 IR Inten -- 65.3403 0.0073 235.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 5 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 6 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 7 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 13 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 14 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 15 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 16 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 17 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 18 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 19 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 20 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 21 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 22 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 23 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5933 1233.9271 1290.5955 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3213 4.8134 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 3 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 4 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 5 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 7 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 8 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 12 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 16 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 17 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 18 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 19 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 20 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 22 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 23 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 40 41 42 A A A Frequencies -- 1305.0093 1324.0210 1370.2922 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8552 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 7 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 8 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 11 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 12 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 14 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 15 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 16 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 17 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 18 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 19 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 20 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 21 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 22 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 23 1 -0.02 -0.07 -0.03 -0.13 -0.27 -0.13 -0.13 -0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1417 1459.6304 1461.2523 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4391 58.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 5 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 6 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 7 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 13 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 14 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 15 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 16 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 17 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 19 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 20 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 21 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 22 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 23 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 46 47 48 A A A Frequencies -- 1483.5644 1518.1596 1539.0049 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6935 0.8050 9.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 5 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 6 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 7 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 11 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 12 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 13 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 14 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 15 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 16 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 17 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 18 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 19 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 20 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 21 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 22 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 23 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 49 50 51 A A A Frequencies -- 1568.9700 1573.4543 1613.1522 Red. masses -- 2.6903 1.2354 3.8026 Frc consts -- 3.9019 1.8020 5.8301 IR Inten -- 18.6440 1.1863 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 5 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 6 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 7 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 11 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 14 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 15 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 16 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 17 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 20 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 22 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 23 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 52 53 54 A A A Frequencies -- 2966.7019 3016.5016 3032.3288 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6963 36.2155 76.4863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.03 -0.03 0.02 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.03 0.03 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.01 0.09 0.13 -0.36 0.10 0.16 -0.43 17 1 0.01 0.00 0.00 0.53 0.18 -0.15 -0.49 -0.17 0.14 18 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 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 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 -0.09 0.13 0.36 0.10 -0.15 -0.41 23 1 0.01 0.00 0.00 -0.53 0.18 0.15 -0.48 0.16 0.14 55 56 57 A A A Frequencies -- 3033.4184 3058.2843 3111.5231 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7337 54.7728 40.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 11 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 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 1 -0.11 -0.20 0.53 0.10 0.19 -0.49 0.00 0.00 0.00 17 1 0.35 0.13 -0.08 0.42 0.15 -0.10 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 23 1 -0.37 0.13 0.09 0.42 -0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3562 3163.3338 3182.8070 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0026 2.4064 29.6862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 13 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 14 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 16 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 17 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.08 0.62 0.03 -0.09 0.67 0.03 0.04 -0.31 -0.02 19 1 0.13 -0.16 0.24 0.08 -0.11 0.16 0.26 -0.31 0.49 20 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 -0.26 -0.31 -0.49 21 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 -0.04 -0.31 0.02 22 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6386 3240.2329 3259.6153 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2835 0.3588 8.2292 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 7 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.20 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.20 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.882351806.488901945.99905 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00001 Z -0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99903 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.7 (Joules/Mol) 121.38783 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.97 189.70 233.97 241.23 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.56 1071.33 1123.96 1176.31 1177.46 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.85 1554.16 1599.02 1674.69 1708.77 1714.05 1724.87 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.85 2320.96 4268.42 4340.07 4362.84 4364.41 4400.18 4476.78 4547.04 4551.33 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132975D-72 -72.876231 -167.803724 Total V=0 0.126346D+17 16.101561 37.075215 Vib (Bot) 0.279606D-86 -86.553454 -199.296693 Vib (Bot) 1 0.313254D+01 0.495897 1.141845 Vib (Bot) 2 0.184157D+01 0.265188 0.610617 Vib (Bot) 3 0.154549D+01 0.189066 0.435340 Vib (Bot) 4 0.124218D+01 0.094185 0.216869 Vib (Bot) 5 0.120287D+01 0.080220 0.184714 Vib (Bot) 6 0.845986D+00 -0.072637 -0.167252 Vib (Bot) 7 0.732492D+00 -0.135197 -0.311302 Vib (Bot) 8 0.458611D+00 -0.338555 -0.779552 Vib (Bot) 9 0.303862D+00 -0.517323 -1.191181 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260888D+00 -0.583546 -1.343665 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265667D+03 2.424338 5.582245 Vib (V=0) 1 0.367220D+01 0.564926 1.300790 Vib (V=0) 2 0.240824D+01 0.381699 0.878895 Vib (V=0) 3 0.212436D+01 0.327227 0.753469 Vib (V=0) 4 0.183903D+01 0.264590 0.609241 Vib (V=0) 5 0.180265D+01 0.255912 0.589260 Vib (V=0) 6 0.148270D+01 0.171052 0.393862 Vib (V=0) 7 0.138687D+01 0.142037 0.327052 Vib (V=0) 8 0.117847D+01 0.071319 0.164219 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645125D+06 5.809644 13.377199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001748 0.000003744 0.000002504 2 6 0.000002849 -0.000002359 -0.000002155 3 6 0.000002747 0.000002461 -0.000001707 4 1 0.000000713 0.000000260 0.000002590 5 1 -0.000000866 -0.000000080 0.000002581 6 1 -0.000001186 -0.000000167 0.000000977 7 1 0.000002096 0.000000481 -0.000000578 8 8 -0.000006295 -0.000003029 0.000001070 9 8 0.000002009 -0.000001734 0.000001914 10 6 0.000000300 -0.000000403 -0.000001449 11 6 0.000001423 -0.000000393 -0.000001554 12 6 -0.000000112 -0.000000288 0.000001114 13 6 0.000000117 -0.000000115 -0.000001054 14 6 0.000000457 0.000000820 -0.000001492 15 6 -0.000002340 0.000000750 0.000002195 16 1 0.000000468 -0.000000041 -0.000001064 17 1 0.000000356 -0.000000476 -0.000002222 18 1 -0.000001255 -0.000000245 0.000000950 19 1 -0.000000989 0.000000402 -0.000000318 20 1 -0.000000718 0.000000125 -0.000000304 21 1 0.000000090 0.000000028 -0.000000036 22 1 0.000001586 0.000000363 -0.000000961 23 1 0.000000297 -0.000000105 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000001615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003979 RMS 0.000000914 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56945 0.56943 0.17308 -0.17307 -0.15255 D29 D78 D69 D50 D59 1 0.15254 -0.12040 0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 74.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014687 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R2 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R3 2.68438 0.00000 0.00000 0.00001 0.00001 2.68440 R4 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R5 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R8 4.34834 0.00000 0.00000 -0.00001 -0.00001 4.34832 R9 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 R11 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34832 R12 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R13 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R14 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R19 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R20 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R21 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R22 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R23 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R24 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A2 1.91794 0.00000 0.00000 0.00000 0.00000 1.91795 A3 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A4 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A5 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A6 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A7 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A8 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A12 1.78488 0.00000 0.00000 -0.00005 -0.00005 1.78483 A13 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A14 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A15 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A17 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A18 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A19 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A20 1.84718 0.00000 0.00000 0.00003 0.00003 1.84721 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A25 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A26 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A27 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A28 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A31 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A33 1.64396 0.00000 0.00000 -0.00003 -0.00003 1.64394 A34 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A35 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A36 2.10604 0.00000 0.00000 0.00003 0.00003 2.10607 A37 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A38 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A39 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A40 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A41 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A42 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A43 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A44 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A45 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A46 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A47 1.73627 0.00000 0.00000 0.00000 0.00000 1.73626 A48 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A49 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A50 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 D1 -1.78300 0.00000 0.00000 -0.00025 -0.00025 -1.78325 D2 2.37627 0.00000 0.00000 -0.00023 -0.00023 2.37604 D3 0.30168 0.00000 0.00000 -0.00024 -0.00024 0.30144 D4 1.78297 0.00000 0.00000 0.00028 0.00028 1.78325 D5 -2.37630 0.00000 0.00000 0.00026 0.00026 -2.37604 D6 -0.30171 0.00000 0.00000 0.00027 0.00027 -0.30144 D7 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D8 2.59234 0.00000 0.00000 0.00005 0.00005 2.59240 D9 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D10 -2.59249 0.00000 0.00000 0.00010 0.00010 -2.59239 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D12 1.91793 0.00000 0.00000 0.00002 0.00002 1.91794 D13 1.77270 0.00000 0.00000 0.00015 0.00015 1.77285 D14 -1.91804 0.00000 0.00000 0.00010 0.00010 -1.91794 D15 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D16 0.18736 0.00000 0.00000 -0.00019 -0.00019 0.18717 D17 -2.47155 0.00000 0.00000 -0.00020 -0.00020 -2.47174 D18 2.16086 0.00000 0.00000 -0.00021 -0.00021 2.16065 D19 -1.12703 0.00000 0.00000 -0.00003 -0.00003 -1.12706 D20 0.99656 0.00000 0.00000 -0.00005 -0.00005 0.99651 D21 3.11071 0.00000 0.00000 -0.00006 -0.00006 3.11066 D22 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D23 -3.03983 0.00000 0.00000 -0.00004 -0.00004 -3.03987 D24 -0.92567 0.00000 0.00000 -0.00005 -0.00005 -0.92572 D25 -3.12500 0.00000 0.00000 -0.00002 -0.00002 -3.12502 D26 -1.00141 0.00000 0.00000 -0.00004 -0.00004 -1.00145 D27 1.11274 0.00000 0.00000 -0.00004 -0.00004 1.11270 D28 -0.18729 0.00000 0.00000 0.00012 0.00012 -0.18717 D29 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D30 -2.16078 0.00000 0.00000 0.00013 0.00013 -2.16065 D31 1.12710 0.00000 0.00000 -0.00004 -0.00004 1.12706 D32 -0.99645 0.00000 0.00000 -0.00006 -0.00006 -0.99651 D33 -3.11060 0.00000 0.00000 -0.00005 -0.00005 -3.11066 D34 -1.11971 0.00000 0.00000 -0.00004 -0.00004 -1.11975 D35 3.03993 0.00000 0.00000 -0.00006 -0.00006 3.03987 D36 0.92577 0.00000 0.00000 -0.00005 -0.00005 0.92572 D37 3.12506 0.00000 0.00000 -0.00005 -0.00005 3.12502 D38 1.00152 0.00000 0.00000 -0.00007 -0.00007 1.00145 D39 -1.11264 0.00000 0.00000 -0.00006 -0.00006 -1.11270 D40 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D41 2.09703 0.00000 0.00000 0.00029 0.00029 2.09732 D42 -2.16760 0.00000 0.00000 0.00028 0.00028 -2.16732 D43 2.16705 0.00000 0.00000 0.00027 0.00027 2.16732 D44 -2.01885 0.00000 0.00000 0.00030 0.00030 -2.01855 D45 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D46 -2.09759 0.00000 0.00000 0.00028 0.00028 -2.09732 D47 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D48 2.01825 0.00000 0.00000 0.00030 0.00030 2.01855 D49 1.21361 0.00000 0.00000 -0.00019 -0.00019 1.21342 D50 -0.55029 0.00000 0.00000 -0.00019 -0.00019 -0.55048 D51 3.00550 0.00000 0.00000 -0.00016 -0.00016 3.00534 D52 -0.96133 0.00000 0.00000 -0.00019 -0.00019 -0.96153 D53 -2.72523 0.00000 0.00000 -0.00020 -0.00020 -2.72543 D54 0.83056 0.00000 0.00000 -0.00017 -0.00017 0.83039 D55 -2.96100 0.00000 0.00000 -0.00020 -0.00020 -2.96120 D56 1.55829 0.00000 0.00000 -0.00020 -0.00020 1.55809 D57 -1.16911 0.00000 0.00000 -0.00017 -0.00017 -1.16928 D58 -1.21325 0.00000 0.00000 -0.00017 -0.00017 -1.21342 D59 0.55066 0.00000 0.00000 -0.00019 -0.00019 0.55048 D60 -3.00514 0.00000 0.00000 -0.00020 -0.00020 -3.00534 D61 2.96138 0.00000 0.00000 -0.00019 -0.00019 2.96120 D62 -1.55788 0.00000 0.00000 -0.00021 -0.00021 -1.55809 D63 1.16949 0.00000 0.00000 -0.00021 -0.00021 1.16928 D64 0.96171 0.00000 0.00000 -0.00019 -0.00019 0.96153 D65 2.72563 0.00000 0.00000 -0.00021 -0.00021 2.72542 D66 -0.83018 0.00000 0.00000 -0.00021 -0.00021 -0.83039 D67 1.15237 0.00000 0.00000 -0.00002 -0.00002 1.15234 D68 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D69 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D70 2.81016 0.00000 0.00000 0.00003 0.00003 2.81018 D71 2.98723 0.00000 0.00000 0.00001 0.00001 2.98724 D72 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D73 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D74 -2.89305 0.00000 0.00000 0.00006 0.00006 -2.89298 D75 2.89293 0.00000 0.00000 0.00006 0.00006 2.89298 D76 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D77 -1.15231 0.00000 0.00000 -0.00004 -0.00004 -1.15234 D78 0.58095 0.00000 0.00000 0.00001 0.00001 0.58096 D79 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D80 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D81 -2.81021 0.00000 0.00000 0.00003 0.00003 -2.81018 D82 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.219648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.301 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3011 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5577 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5146 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0983 -DE/DX = 0.0 ! ! R15 R(10,23) 1.0987 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5146 -DE/DX = 0.0 ! ! R17 R(11,17) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,22) 1.0983 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(13,14) 1.4114 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0871 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3828 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0871 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.5843 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8901 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8904 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.5615 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.5609 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2915 -DE/DX = 0.0 ! ! A7 A(3,2,6) 127.2477 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9506 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.0505 -DE/DX = 0.0 ! ! A10 A(6,2,9) 116.4618 -DE/DX = 0.0 ! ! A11 A(6,2,15) 88.5801 -DE/DX = 0.0 ! ! A12 A(9,2,15) 102.2663 -DE/DX = 0.0 ! ! A13 A(2,3,7) 127.2488 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9509 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.05 -DE/DX = 0.0 ! ! A16 A(7,3,8) 116.4622 -DE/DX = 0.0 ! ! A17 A(7,3,12) 88.5786 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.265 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.8357 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8356 -DE/DX = 0.0 ! ! A21 A(11,10,15) 112.8252 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.963 -DE/DX = 0.0 ! ! A23 A(11,10,23) 109.1842 -DE/DX = 0.0 ! ! A24 A(15,10,16) 110.1643 -DE/DX = 0.0 ! ! A25 A(15,10,23) 108.0591 -DE/DX = 0.0 ! ! A26 A(16,10,23) 105.3233 -DE/DX = 0.0 ! ! A27 A(10,11,12) 112.8258 -DE/DX = 0.0 ! ! A28 A(10,11,17) 109.1838 -DE/DX = 0.0 ! ! A29 A(10,11,22) 110.9628 -DE/DX = 0.0 ! ! A30 A(12,11,17) 108.0568 -DE/DX = 0.0 ! ! A31 A(12,11,22) 110.1656 -DE/DX = 0.0 ! ! A32 A(17,11,22) 105.3241 -DE/DX = 0.0 ! ! A33 A(3,12,11) 94.1921 -DE/DX = 0.0 ! ! A34 A(3,12,13) 97.3168 -DE/DX = 0.0 ! ! A35 A(3,12,18) 99.4783 -DE/DX = 0.0 ! ! A36 A(11,12,13) 120.6673 -DE/DX = 0.0 ! ! A37 A(11,12,18) 115.9492 -DE/DX = 0.0 ! ! A38 A(13,12,18) 119.0016 -DE/DX = 0.0 ! ! A39 A(12,13,14) 118.541 -DE/DX = 0.0 ! ! A40 A(12,13,19) 120.1314 -DE/DX = 0.0 ! ! A41 A(14,13,19) 119.7621 -DE/DX = 0.0 ! ! A42 A(13,14,15) 118.5416 -DE/DX = 0.0 ! ! A43 A(13,14,20) 119.7618 -DE/DX = 0.0 ! ! A44 A(15,14,20) 120.1306 -DE/DX = 0.0 ! ! A45 A(2,15,10) 94.1874 -DE/DX = 0.0 ! ! A46 A(2,15,14) 97.3177 -DE/DX = 0.0 ! ! A47 A(2,15,21) 99.4807 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6702 -DE/DX = 0.0 ! ! A49 A(10,15,21) 115.948 -DE/DX = 0.0 ! ! A50 A(14,15,21) 119.0005 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -102.1582 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 136.1502 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.285 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 102.1565 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -136.152 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2864 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) -0.006 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 148.5303 -DE/DX = 0.0 ! ! D9 D(6,2,3,12) -101.5783 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -148.5388 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0024 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.889 -DE/DX = 0.0 ! ! D13 D(15,2,3,7) 101.5682 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.8955 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.004 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7347 -DE/DX = 0.0 ! ! D17 D(6,2,9,1) -141.6091 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 123.8084 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) -64.5739 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) 57.0986 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 178.2307 -DE/DX = 0.0 ! ! D22 D(6,2,15,10) 64.1583 -DE/DX = 0.0 ! ! D23 D(6,2,15,14) -174.1693 -DE/DX = 0.0 ! ! D24 D(6,2,15,21) -53.0372 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -179.0491 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -57.3767 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 63.7554 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.731 -DE/DX = 0.0 ! ! D29 D(7,3,8,1) 141.6163 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.8035 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 64.5781 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -57.0922 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -178.2245 -DE/DX = 0.0 ! ! D34 D(7,3,12,11) -64.1545 -DE/DX = 0.0 ! ! D35 D(7,3,12,13) 174.1752 -DE/DX = 0.0 ! ! D36 D(7,3,12,18) 53.0428 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 179.0529 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 57.3826 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -63.7497 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0147 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 120.1511 -DE/DX = 0.0 ! ! D42 D(15,10,11,22) -124.1942 -DE/DX = 0.0 ! ! D43 D(16,10,11,12) 124.1627 -DE/DX = 0.0 ! ! D44 D(16,10,11,17) -115.6714 -DE/DX = 0.0 ! ! D45 D(16,10,11,22) -0.0168 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) -120.1833 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) -0.0174 -DE/DX = 0.0 ! ! D48 D(23,10,11,22) 115.6372 -DE/DX = 0.0 ! ! D49 D(11,10,15,2) 69.5347 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) -31.5291 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) 172.2025 -DE/DX = 0.0 ! ! D52 D(16,10,15,2) -55.0804 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) -156.1442 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 47.5874 -DE/DX = 0.0 ! ! D55 D(23,10,15,2) -169.6529 -DE/DX = 0.0 ! ! D56 D(23,10,15,14) 89.2833 -DE/DX = 0.0 ! ! D57 D(23,10,15,21) -66.9851 -DE/DX = 0.0 ! ! D58 D(10,11,12,3) -69.5143 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 31.5507 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) -172.1821 -DE/DX = 0.0 ! ! D61 D(17,11,12,3) 169.6749 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) -89.2601 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 67.0071 -DE/DX = 0.0 ! ! D64 D(22,11,12,3) 55.1021 -DE/DX = 0.0 ! ! D65 D(22,11,12,13) 156.1671 -DE/DX = 0.0 ! ! D66 D(22,11,12,18) -47.5657 -DE/DX = 0.0 ! ! D67 D(3,12,13,14) 66.0258 -DE/DX = 0.0 ! ! D68 D(3,12,13,19) -99.6771 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -33.2869 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 161.0101 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) 171.1557 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) 5.4527 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0046 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) -165.7593 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) 165.7524 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) -0.0023 -DE/DX = 0.0 ! ! D77 D(13,14,15,2) -66.0222 -DE/DX = 0.0 ! ! D78 D(13,14,15,10) 33.2862 -DE/DX = 0.0 ! ! D79 D(13,14,15,21) -171.1552 -DE/DX = 0.0 ! ! D80 D(20,14,15,2) 99.6784 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -161.0131 -DE/DX = 0.0 ! ! 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EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 37 minutes 29.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 30 18:24:01 2016.