Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023531/Gau-403.inp" -scrdir="/home/scan-user-1/run/10023531/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 404. 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.3142609.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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; ------------------------------- NOV 30 HLY EX2 ENDO TS OPT 631G ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62255 -0.69931 -0.95618 H 0.29491 -1.41379 -1.68689 C 0.62255 0.70002 -0.95544 H 0.29564 1.41498 -1.6861 O 1.74945 1.16416 -0.24336 O 1.74906 -1.16434 -0.24431 C 2.40404 -0.0004 0.32816 H 2.23771 -0.00086 1.41334 H 3.44959 -0.00044 -0.00435 C -0.98989 1.35655 0.2913 C -0.60018 0.70333 1.45278 C -0.60076 -0.70464 1.45228 C -0.99123 -1.35678 0.29055 H -0.83519 2.42995 0.18968 H -0.13827 1.24828 2.27075 H -0.13917 -1.25051 2.26984 H -0.83703 -2.43012 0.18791 C -2.08129 -0.77064 -0.57463 H -3.05506 -1.13608 -0.1832 H -2.01869 -1.15597 -1.60911 C -2.08079 0.77192 -0.57394 H -3.05411 1.13764 -0.18168 H -2.01843 1.15813 -1.6081 Add virtual bond connecting atoms C10 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1426 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0733 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4115 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.1413 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.453 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4531 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0979 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3884 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.408 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3883 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.086 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5101 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1057 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.767 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.5754 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 87.8199 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 109.221 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.8512 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 101.9218 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 131.7431 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 109.2133 calculate D2E/DX2 analytically ! ! A9 A(1,3,10) 107.8725 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 111.5661 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 87.8662 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 101.9254 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 107.1302 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 107.1306 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.4973 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 108.7158 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 108.0673 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 108.7109 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 108.0665 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.3555 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 97.5537 calculate D2E/DX2 analytically ! ! A22 A(3,10,14) 98.0983 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 95.2601 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 120.121 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 119.9962 calculate D2E/DX2 analytically ! ! A26 A(14,10,21) 115.5091 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.0395 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 120.8901 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 120.1481 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 118.0442 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.1448 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 120.8896 calculate D2E/DX2 analytically ! ! A33 A(1,13,12) 97.5234 calculate D2E/DX2 analytically ! ! A34 A(1,13,17) 98.1013 calculate D2E/DX2 analytically ! ! A35 A(1,13,18) 95.2333 calculate D2E/DX2 analytically ! ! A36 A(12,13,17) 120.1278 calculate D2E/DX2 analytically ! ! A37 A(12,13,18) 120.0088 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 115.5123 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 107.6429 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 111.0941 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 112.8087 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3409 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.206 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.4196 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.8073 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 107.6412 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 111.0959 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.2055 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.4195 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3429 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0672 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -146.4406 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) 103.5424 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 146.3922 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0189 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,10) -109.9981 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,4) -103.6017 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,5) 110.0249 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,10) 0.0079 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 159.2074 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 5.5129 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -108.404 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,12) 169.2619 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,17) 47.2435 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,18) -69.4942 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,12) -57.2629 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,17) -179.2813 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,18) 63.9811 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,12) 57.6654 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,17) -64.353 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,18) 178.9094 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) -5.543 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -159.1645 calculate D2E/DX2 analytically ! ! D24 D(10,3,5,7) 108.3966 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) 57.2504 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,14) 179.2686 calculate D2E/DX2 analytically ! ! D27 D(1,3,10,21) -63.9921 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -169.2759 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,14) -47.2577 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,21) 69.4816 calculate D2E/DX2 analytically ! ! D31 D(5,3,10,11) -57.6791 calculate D2E/DX2 analytically ! ! D32 D(5,3,10,14) 64.3392 calculate D2E/DX2 analytically ! ! D33 D(5,3,10,21) -178.9215 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) 8.7499 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) -108.2238 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) 124.6513 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) -8.7388 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) 108.2382 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) -124.6407 calculate D2E/DX2 analytically ! ! D40 D(3,10,11,12) -65.1078 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,15) 103.9169 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) -169.0665 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -0.0419 calculate D2E/DX2 analytically ! ! D44 D(21,10,11,12) 35.456 calculate D2E/DX2 analytically ! ! D45 D(21,10,11,15) -155.5193 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) 68.1156 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) -171.3406 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) -56.4882 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) -33.7475 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) 86.7963 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) -158.3513 calculate D2E/DX2 analytically ! ! D52 D(14,10,21,18) 169.6922 calculate D2E/DX2 analytically ! ! D53 D(14,10,21,22) -69.764 calculate D2E/DX2 analytically ! ! D54 D(14,10,21,23) 45.0884 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) -0.0127 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) 169.1016 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,13) -169.1218 calculate D2E/DX2 analytically ! ! D58 D(15,11,12,16) -0.0075 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,1) 65.0918 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,17) 169.0369 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,18) -35.4249 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,1) -103.9378 calculate D2E/DX2 analytically ! ! D63 D(16,12,13,17) 0.0074 calculate D2E/DX2 analytically ! ! D64 D(16,12,13,18) 155.5455 calculate D2E/DX2 analytically ! ! D65 D(1,13,18,19) 171.3407 calculate D2E/DX2 analytically ! ! D66 D(1,13,18,20) 56.4907 calculate D2E/DX2 analytically ! ! D67 D(1,13,18,21) -68.1129 calculate D2E/DX2 analytically ! ! D68 D(12,13,18,19) -86.8455 calculate D2E/DX2 analytically ! ! D69 D(12,13,18,20) 158.3045 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,21) 33.7009 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) 69.7736 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) -45.0764 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) -169.68 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,10) 0.0264 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -119.6182 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 124.9993 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 119.6744 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0298 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.3527 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -124.9451 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.4102 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0277 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 0.622547 -0.699314 -0.956176 2 1 0 0.294914 -1.413794 -1.686891 3 6 0 0.622551 0.700024 -0.955440 4 1 0 0.295641 1.414976 -1.686096 5 8 0 1.749454 1.164158 -0.243361 6 8 0 1.749064 -1.164343 -0.244309 7 6 0 2.404037 -0.000402 0.328156 8 1 0 2.237713 -0.000864 1.413341 9 1 0 3.449591 -0.000443 -0.004351 10 6 0 -0.989890 1.356551 0.291299 11 6 0 -0.600179 0.703328 1.452778 12 6 0 -0.600763 -0.704639 1.452281 13 6 0 -0.991232 -1.356781 0.290547 14 1 0 -0.835187 2.429947 0.189681 15 1 0 -0.138265 1.248280 2.270746 16 1 0 -0.139172 -1.250505 2.269843 17 1 0 -0.837031 -2.430122 0.187913 18 6 0 -2.081295 -0.770644 -0.574630 19 1 0 -3.055060 -1.136076 -0.183201 20 1 0 -2.018690 -1.155967 -1.609113 21 6 0 -2.080786 0.771924 -0.573938 22 1 0 -3.054106 1.137637 -0.181675 23 1 0 -2.018427 1.158129 -1.608099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073205 0.000000 3 C 1.399338 2.260662 0.000000 4 H 2.260503 2.828770 1.073259 0.000000 5 O 2.291408 3.293221 1.411519 2.063484 0.000000 6 O 1.411399 2.063449 2.291419 3.293034 2.328501 7 C 2.304711 3.241372 2.304758 3.241271 1.453035 8 H 2.951475 3.922025 2.951460 3.922086 2.083347 9 H 3.063751 3.844540 3.063883 3.844357 2.074581 10 C 2.895294 3.638512 2.141343 2.359257 2.797657 11 C 3.043932 3.891133 2.700851 3.340878 2.934285 12 C 2.701329 3.340590 3.044125 3.891750 3.448351 13 C 2.142630 2.359594 2.896071 3.639478 3.761855 14 H 3.637341 4.424138 2.535535 2.414017 2.910346 15 H 3.845125 4.789277 3.359718 3.984051 3.145043 16 H 3.360242 3.983822 3.845417 4.789917 3.964051 17 H 2.536731 2.414355 3.638056 4.424888 4.449129 18 C 2.731561 2.701321 3.101397 3.414984 4.304397 19 H 3.783258 3.682463 4.182396 4.471438 5.327105 20 H 2.758803 2.329225 3.293652 3.460029 4.631109 21 C 3.101396 3.414671 2.731070 2.701447 3.864436 22 H 4.182346 4.471175 3.782595 3.682527 4.804029 23 H 3.293910 3.460136 2.758730 2.329585 4.007427 6 7 8 9 10 6 O 0.000000 7 C 1.453088 0.000000 8 H 2.083330 1.097857 0.000000 9 H 2.074617 1.097153 1.865073 0.000000 10 C 3.760805 3.655328 3.676816 4.651648 0.000000 11 C 3.447788 3.284102 2.924222 4.361096 1.388383 12 C 2.934524 3.284575 2.924681 4.361541 2.397458 13 C 2.798629 3.656368 3.677671 4.652690 2.713332 14 H 4.448103 4.051956 4.104741 4.929885 1.089237 15 H 3.963365 3.434554 2.817938 4.428102 2.157591 16 H 3.145444 3.435232 2.818649 4.428751 3.381582 17 H 2.911512 4.053114 4.105730 4.931068 3.791167 18 C 3.864681 4.639666 4.816474 5.613299 2.542825 19 H 4.804596 5.599373 5.643678 6.605462 3.271585 20 H 4.007335 4.964761 5.346630 5.814860 3.314022 21 C 4.304130 4.639386 4.816214 5.613025 1.510125 22 H 5.326676 5.598784 5.643014 6.604903 2.128994 23 H 4.631176 4.964823 5.346690 5.814939 2.169095 11 12 13 14 15 11 C 0.000000 12 C 1.407967 0.000000 13 C 2.397447 1.388302 0.000000 14 H 2.152175 3.387439 3.791284 0.000000 15 H 1.086006 2.167414 3.381580 2.492563 0.000000 16 H 2.167392 1.086022 2.157525 4.284535 2.498785 17 H 3.387402 2.152148 1.089207 4.860070 4.284520 18 C 2.911474 2.510916 1.510075 3.518627 3.993443 19 H 3.476532 2.980690 2.128975 4.217037 4.496076 20 H 3.852834 3.403872 2.169033 4.182717 4.936568 21 C 2.510872 2.911403 2.542803 2.209903 3.477432 22 H 2.980238 3.476016 3.271172 2.594527 3.811658 23 H 3.404003 3.852999 3.314326 2.499918 4.311447 16 17 18 19 20 16 H 0.000000 17 H 2.492576 0.000000 18 C 3.477519 2.209871 0.000000 19 H 3.812207 2.594597 1.111295 0.000000 20 H 4.311360 2.499818 1.105689 1.762862 0.000000 21 C 3.993391 3.518585 1.542568 2.177694 2.189111 22 H 4.495554 4.216743 2.177685 2.273714 2.893144 23 H 4.936755 4.182930 2.189104 2.892805 2.314096 21 22 23 21 C 0.000000 22 H 1.111291 0.000000 23 H 1.105682 1.762877 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622547 -0.699314 -0.956176 2 1 0 0.294914 -1.413794 -1.686891 3 6 0 0.622551 0.700024 -0.955440 4 1 0 0.295641 1.414976 -1.686096 5 8 0 1.749454 1.164158 -0.243361 6 8 0 1.749064 -1.164343 -0.244309 7 6 0 2.404037 -0.000402 0.328156 8 1 0 2.237713 -0.000864 1.413341 9 1 0 3.449591 -0.000443 -0.004351 10 6 0 -0.989890 1.356551 0.291299 11 6 0 -0.600179 0.703328 1.452778 12 6 0 -0.600763 -0.704639 1.452281 13 6 0 -0.991232 -1.356781 0.290547 14 1 0 -0.835187 2.429947 0.189681 15 1 0 -0.138265 1.248280 2.270746 16 1 0 -0.139172 -1.250505 2.269843 17 1 0 -0.837031 -2.430122 0.187913 18 6 0 -2.081295 -0.770644 -0.574630 19 1 0 -3.055060 -1.136076 -0.183201 20 1 0 -2.018690 -1.155967 -1.609113 21 6 0 -2.080786 0.771924 -0.573938 22 1 0 -3.054106 1.137637 -0.181675 23 1 0 -2.018427 1.158129 -1.608099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533711 1.0814050 0.9942664 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.176443112471 -1.321512036282 -1.806910774838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.176443112471 -1.321512036282 -1.806910774838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.176443112471 -1.321512036282 -1.806910774838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.176443112471 -1.321512036282 -1.806910774838 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.557306360900 -2.671683513505 -3.187762006030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.557306360900 -2.671683513505 -3.187762006030 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.176450885787 1.322853551057 -1.805519936404 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 8 SP 3 bf 19 - 22 1.176450885787 1.322853551057 -1.805519936404 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 9 SP 1 bf 23 - 26 1.176450885787 1.322853551057 -1.805519936404 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.176450885787 1.322853551057 -1.805519936404 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.558680625233 2.673917079307 -3.186259673754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.558680625233 2.673917079307 -3.186259673754 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.305989005231 2.199939527350 -0.459885641425 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 O5 Shell 14 SP 3 bf 36 - 39 3.305989005231 2.199939527350 -0.459885641425 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 O5 Shell 15 SP 1 bf 40 - 43 3.305989005231 2.199939527350 -0.459885641425 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.305989005231 2.199939527350 -0.459885641425 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.305251655257 -2.200289662741 -0.461677101799 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 O6 Shell 18 SP 3 bf 51 - 54 3.305251655257 -2.200289662741 -0.461677101799 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 O6 Shell 19 SP 1 bf 55 - 58 3.305251655257 -2.200289662741 -0.461677101799 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.305251655257 -2.200289662741 -0.461677101799 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.542971428035 -0.000760038261 0.620124968863 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 C7 Shell 22 SP 3 bf 66 - 69 4.542971428035 -0.000760038261 0.620124968863 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 C7 Shell 23 SP 1 bf 70 - 73 4.542971428035 -0.000760038261 0.620124968863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.542971428035 -0.000760038261 0.620124968863 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.228664618638 -0.001633066250 2.670827422379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.228664618638 -0.001633066250 2.670827422379 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.518782145172 -0.000837677237 -0.008222198404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.518782145172 -0.000837677237 -0.008222198404 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.870620909053 2.563510026967 0.550475332783 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 -1.870620909053 2.563510026967 0.550475332783 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 -1.870620909053 2.563510026967 0.550475332783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.870620909053 2.563510026967 0.550475332783 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.134173948170 1.329097393552 2.745352551881 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 -1.134173948170 1.329097393552 2.745352551881 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 -1.134173948170 1.329097393552 2.745352551881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.134173948170 1.329097393552 2.745352551881 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.135277763965 -1.331574640499 2.744413357993 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 -1.135277763965 -1.331574640499 2.744413357993 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 -1.135277763965 -1.331574640499 2.744413357993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.135277763965 -1.331574640499 2.744413357993 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.873157337271 -2.563944360422 0.549054258732 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 -1.873157337271 -2.563944360422 0.549054258732 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 -1.873157337271 -2.563944360422 0.549054258732 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.873157337271 -2.563944360422 0.549054258732 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.578274442648 4.591934475398 0.358445142612 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.578274442648 4.591934475398 0.358445142612 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.261282907724 2.358907358344 4.291088057346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.261282907724 2.358907358344 4.291088057346 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.262997272200 -2.363111956480 4.289381634648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.262997272200 -2.363111956480 4.289381634648 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.581759842315 -4.592264921247 0.355104106809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.581759842315 -4.592264921247 0.355104106809 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.933077785052 -1.456305787047 -1.085893327740 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 C18 Shell 54 SP 3 bf 153 - 156 -3.933077785052 -1.456305787047 -1.085893327740 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 C18 Shell 55 SP 1 bf 157 - 160 -3.933077785052 -1.456305787047 -1.085893327740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.933077785052 -1.456305787047 -1.085893327740 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.773227008835 -2.146872038036 -0.346199717271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.773227008835 -2.146872038036 -0.346199717271 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.814771539544 -2.184460739342 -3.040782886866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.814771539544 -2.184460739342 -3.040782886866 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.932115678093 1.458725274228 -1.084585637256 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 C21 Shell 62 SP 3 bf 172 - 175 -3.932115678093 1.458725274228 -1.084585637256 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 C21 Shell 63 SP 1 bf 176 - 179 -3.932115678093 1.458725274228 -1.084585637256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.932115678093 1.458725274228 -1.084585637256 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.771423861717 2.149822836600 -0.343315995192 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 -5.771423861717 2.149822836600 -0.343315995192 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.814274186996 2.188546945824 -3.038866704567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.814274186996 2.188546945824 -3.038866704567 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 658.6014400287 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= 9.76D-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) = -500.485119339 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= 1.54D-01 2.24D-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= 3.72D-02 5.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.35D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-09 5.62D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.77D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73812 -0.73394 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52807 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42538 -0.41044 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31326 0.32775 0.36082 0.43472 Alpha virt. eigenvalues -- 0.46752 0.47745 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68820 0.70221 0.72662 0.74491 0.77438 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84877 0.86325 0.86490 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06445 1.08625 1.12204 1.14491 1.14720 Alpha virt. eigenvalues -- 1.19657 1.22470 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44012 1.46356 Alpha virt. eigenvalues -- 1.47634 1.48044 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65280 1.65750 1.71055 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85411 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98523 1.99432 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12020 2.15212 2.17241 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24887 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41052 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51506 2.54845 2.59468 2.63289 Alpha virt. eigenvalues -- 2.65851 2.68554 2.69546 2.70091 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86958 2.93930 Alpha virt. eigenvalues -- 3.12533 3.13296 4.01600 4.11845 4.15136 Alpha virt. eigenvalues -- 4.24720 4.28718 4.38998 4.42129 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64571 4.89269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00000 -0.00001 -0.00015 0.69890 0.70561 2 2S 0.00024 0.00008 -0.00042 0.03454 0.03597 3 2PX 0.00028 -0.00003 0.00001 0.00032 0.00027 4 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 5 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 6 3S -0.00210 0.00004 0.00097 -0.00796 -0.02105 7 3PX -0.00114 0.00040 0.00072 0.00015 -0.00040 8 3PY 0.00074 0.00006 0.00052 0.00081 -0.00506 9 3PZ -0.00075 0.00034 0.00075 -0.00102 -0.00367 10 4XX 0.00014 -0.00003 0.00007 -0.00631 -0.00608 11 4YY 0.00010 -0.00010 -0.00004 -0.00635 -0.00575 12 4ZZ 0.00006 -0.00003 -0.00006 -0.00630 -0.00603 13 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 14 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 15 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 16 2 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 17 2S 0.00008 0.00012 0.00034 0.00161 0.00053 18 3 C 1S -0.00001 0.00000 -0.00015 0.70525 -0.69926 19 2S 0.00006 0.00025 -0.00042 0.03486 -0.03566 20 2PX -0.00006 0.00027 0.00001 0.00032 -0.00027 21 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 22 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00063 23 3S 0.00024 -0.00208 0.00097 -0.00816 0.02098 24 3PX 0.00051 -0.00110 0.00072 0.00014 0.00040 25 3PY 0.00001 -0.00074 -0.00052 -0.00076 -0.00507 26 3PZ 0.00042 -0.00071 0.00075 -0.00105 0.00366 27 4XX -0.00004 0.00013 0.00007 -0.00636 0.00602 28 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00569 29 4ZZ -0.00004 0.00005 -0.00006 -0.00635 0.00598 30 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 31 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 32 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 33 4 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 34 2S 0.00012 0.00010 0.00034 0.00161 -0.00051 35 5 O 1S -0.04799 0.99156 -0.00008 -0.00004 0.00015 36 2S -0.00118 0.02570 -0.00008 0.00002 0.00046 37 2PX 0.00002 -0.00024 -0.00008 0.00008 -0.00005 38 2PY 0.00006 -0.00086 0.00000 -0.00003 -0.00004 39 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 40 3S -0.00078 0.01300 0.00171 0.00049 -0.00429 41 3PX 0.00012 -0.00037 0.00059 -0.00046 0.00080 42 3PY -0.00008 -0.00039 0.00011 0.00059 0.00050 43 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 44 4XX 0.00042 -0.00818 -0.00019 -0.00020 0.00042 45 4YY 0.00037 -0.00826 -0.00051 -0.00005 0.00042 46 4ZZ 0.00042 -0.00818 -0.00007 -0.00009 0.00036 47 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 48 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 49 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 50 6 O 1S 0.99156 0.04800 -0.00008 -0.00004 -0.00015 51 2S 0.02569 0.00130 -0.00008 0.00002 -0.00046 52 2PX -0.00024 -0.00001 -0.00008 0.00008 0.00005 53 2PY 0.00086 0.00003 0.00000 0.00003 -0.00004 54 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 55 3S 0.01301 0.00048 0.00171 0.00044 0.00429 56 3PX -0.00038 0.00008 0.00059 -0.00045 -0.00080 57 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 58 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 59 4XX -0.00818 -0.00038 -0.00019 -0.00019 -0.00042 60 4YY -0.00825 -0.00043 -0.00051 -0.00004 -0.00042 61 4ZZ -0.00818 -0.00037 -0.00007 -0.00008 -0.00036 62 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 63 4XZ -0.00003 -0.00002 -0.00017 -0.00028 -0.00034 64 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 65 7 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 66 2S 0.00018 0.00020 0.04856 -0.00063 0.00000 67 2PX -0.00012 -0.00013 -0.00075 -0.00005 0.00000 68 2PY -0.00030 0.00027 0.00000 0.00000 0.00012 69 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 70 3S -0.00184 -0.00202 -0.01419 0.00283 0.00001 71 3PX 0.00039 0.00043 0.00099 -0.00136 -0.00001 72 3PY 0.00080 -0.00073 0.00000 0.00000 0.00018 73 3PZ 0.00040 0.00044 0.00022 -0.00067 0.00000 74 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 75 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 76 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 77 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 78 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 79 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 80 8 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 81 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 82 9 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 83 2S 0.00006 0.00006 0.00242 0.00011 0.00000 84 10 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 85 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 86 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 87 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 88 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 89 3S -0.00035 0.00088 -0.00123 0.00203 -0.00437 90 3PX -0.00007 -0.00025 -0.00029 0.00111 -0.00154 91 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 92 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 93 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 94 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 95 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 96 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 97 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 98 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 99 11 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 100 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 101 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 102 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 103 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 104 3S 0.00071 -0.00059 0.00132 -0.00004 -0.00142 105 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 106 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 107 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 108 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 109 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 110 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 111 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 112 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 113 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 114 12 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 115 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 116 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 117 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 118 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 119 3S -0.00066 0.00065 0.00131 -0.00005 0.00142 120 3PX -0.00005 0.00004 0.00006 0.00006 0.00032 121 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 122 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 123 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 124 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 125 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 126 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 127 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 128 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 129 13 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 130 2S -0.00010 0.00001 0.00017 -0.00047 -0.00102 131 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 132 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 133 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 134 3S 0.00091 -0.00026 -0.00122 0.00199 0.00439 135 3PX -0.00025 -0.00009 -0.00029 0.00110 0.00155 136 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00116 137 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 138 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 139 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 140 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 141 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 142 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 143 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 144 14 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 145 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 146 15 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 147 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 148 16 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 149 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 150 17 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 151 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 152 18 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 153 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 154 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 155 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 156 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 157 3S -0.00098 0.00023 0.00014 0.00028 -0.00031 158 3PX -0.00050 0.00014 0.00023 0.00036 0.00040 159 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 160 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 161 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 162 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 163 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 164 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 165 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 166 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 167 19 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 168 2S -0.00009 0.00004 0.00008 0.00039 0.00043 169 20 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 170 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 171 21 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 172 2S -0.00004 0.00014 -0.00005 -0.00012 0.00011 173 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 174 2PY -0.00002 -0.00002 0.00004 0.00003 0.00001 175 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 176 3S 0.00032 -0.00095 0.00014 0.00027 0.00031 177 3PX 0.00019 -0.00048 0.00023 0.00037 -0.00039 178 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 179 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 180 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 181 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 182 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 183 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 184 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 185 4YZ 0.00000 -0.00001 -0.00001 0.00003 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2PY 0.68831 156 2PZ 0.70885 157 3S 0.58526 158 3PX 0.30530 159 3PY 0.26730 160 3PZ 0.31051 161 4XX 0.00286 162 4YY -0.00231 163 4ZZ 0.00533 164 4XY 0.00729 165 4XZ 0.00598 166 4YZ 0.00733 167 19 H 1S 0.52576 168 2S 0.32935 169 20 H 1S 0.53124 170 2S 0.34273 171 21 C 1S 1.99221 172 2S 0.68115 173 2PX 0.70428 174 2PY 0.68831 175 2PZ 0.70886 176 3S 0.58525 177 3PX 0.30521 178 3PY 0.26737 179 3PZ 0.31050 180 4XX 0.00285 181 4YY -0.00231 182 4ZZ 0.00532 183 4XY 0.00729 184 4XZ 0.00599 185 4YZ 0.00733 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.53124 189 2S 0.34273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931886 0.367987 0.471486 -0.040666 -0.036301 0.226624 2 H 0.367987 0.562642 -0.040680 -0.001620 0.002058 -0.034812 3 C 0.471486 -0.040680 4.932079 0.367979 0.226580 -0.036307 4 H -0.040666 -0.001620 0.367979 0.562712 -0.034812 0.002058 5 O -0.036301 0.002058 0.226580 -0.034812 8.234658 -0.040875 6 O 0.226624 -0.034812 -0.036307 0.002058 -0.040875 8.234541 7 C -0.053332 0.005553 -0.053346 0.005551 0.250667 0.250615 8 H 0.003754 -0.000344 0.003745 -0.000345 -0.044658 -0.044657 9 H 0.004154 0.000066 0.004162 0.000066 -0.037549 -0.037540 10 C -0.012661 0.002270 0.159188 -0.034875 -0.033002 -0.000169 11 C -0.036115 0.001388 -0.021747 0.000176 0.003098 0.002964 12 C -0.021646 0.000164 -0.036037 0.001385 0.002944 0.003094 13 C 0.159037 -0.034817 -0.012627 0.002268 -0.000163 -0.032944 14 H 0.001642 -0.000062 -0.014518 -0.000549 0.001672 -0.000020 15 H 0.000523 0.000013 0.000656 -0.000176 0.000096 -0.000046 16 H 0.000659 -0.000176 0.000524 0.000013 -0.000046 0.000092 17 H -0.014480 -0.000541 0.001635 -0.000062 -0.000020 0.001669 18 C -0.025089 -0.002551 -0.012972 0.000140 0.000256 0.000863 19 H 0.002908 -0.000344 0.000493 0.000025 -0.000001 -0.000042 20 H -0.006431 0.008629 0.000641 -0.000586 -0.000005 0.000187 21 C -0.012997 0.000144 -0.025199 -0.002547 0.000868 0.000257 22 H 0.000493 0.000025 0.002912 -0.000344 -0.000042 -0.000001 23 H 0.000642 -0.000586 -0.006419 0.008627 0.000186 -0.000005 7 8 9 10 11 12 1 C -0.053332 0.003754 0.004154 -0.012661 -0.036115 -0.021646 2 H 0.005553 -0.000344 0.000066 0.002270 0.001388 0.000164 3 C -0.053346 0.003745 0.004162 0.159188 -0.021747 -0.036037 4 H 0.005551 -0.000345 0.000066 -0.034875 0.000176 0.001385 5 O 0.250667 -0.044658 -0.037549 -0.033002 0.003098 0.002944 6 O 0.250615 -0.044657 -0.037540 -0.000169 0.002964 0.003094 7 C 4.669246 0.361533 0.355659 0.000364 -0.000104 -0.000111 8 H 0.361533 0.626086 -0.059681 0.001405 -0.000766 -0.000760 9 H 0.355659 -0.059681 0.620096 -0.000134 0.000462 0.000461 10 C 0.000364 0.001405 -0.000134 5.034283 0.527911 -0.040471 11 C -0.000104 -0.000766 0.000462 0.527911 4.882848 0.551361 12 C -0.000111 -0.000760 0.000461 -0.040471 0.551361 4.882427 13 C 0.000365 0.001401 -0.000134 -0.023542 -0.040501 0.528068 14 H -0.000118 -0.000006 0.000001 0.361975 -0.036893 0.006848 15 H -0.000235 0.001127 -0.000005 -0.050515 0.368954 -0.050659 16 H -0.000234 0.001127 -0.000005 0.005936 -0.050676 0.368948 17 H -0.000118 -0.000006 0.000001 0.000278 0.006848 -0.036895 18 C -0.000034 -0.000039 0.000005 -0.038498 -0.029311 -0.024944 19 H 0.000001 0.000002 0.000000 0.002077 0.002365 -0.006291 20 H -0.000011 -0.000003 0.000000 0.002016 0.000771 0.004049 21 C -0.000034 -0.000039 0.000005 0.365843 -0.024935 -0.029295 22 H 0.000001 0.000002 0.000000 -0.033011 -0.006296 0.002368 23 H -0.000011 -0.000003 0.000000 -0.039156 0.004052 0.000770 13 14 15 16 17 18 1 C 0.159037 0.001642 0.000523 0.000659 -0.014480 -0.025089 2 H -0.034817 -0.000062 0.000013 -0.000176 -0.000541 -0.002551 3 C -0.012627 -0.014518 0.000656 0.000524 0.001635 -0.012972 4 H 0.002268 -0.000549 -0.000176 0.000013 -0.000062 0.000140 5 O -0.000163 0.001672 0.000096 -0.000046 -0.000020 0.000256 6 O -0.032944 -0.000020 -0.000046 0.000092 0.001669 0.000863 7 C 0.000365 -0.000118 -0.000235 -0.000234 -0.000118 -0.000034 8 H 0.001401 -0.000006 0.001127 0.001127 -0.000006 -0.000039 9 H -0.000134 0.000001 -0.000005 -0.000005 0.000001 0.000005 10 C -0.023542 0.361975 -0.050515 0.005936 0.000278 -0.038498 11 C -0.040501 -0.036893 0.368954 -0.050676 0.006848 -0.029311 12 C 0.528068 0.006848 -0.050659 0.368948 -0.036895 -0.024944 13 C 5.034123 0.000279 0.005936 -0.050519 0.361983 0.365958 14 H 0.000279 0.607347 -0.007363 -0.000140 -0.000004 0.005493 15 H 0.005936 -0.007363 0.612691 -0.007234 -0.000140 -0.000131 16 H -0.050519 -0.000140 -0.007234 0.612719 -0.007365 0.005177 17 H 0.361983 -0.000004 -0.000140 -0.007365 0.607352 -0.051175 18 C 0.365958 0.005493 -0.000131 0.005177 -0.051175 5.085982 19 H -0.033040 -0.000119 0.000005 -0.000024 -0.000896 0.363301 20 H -0.039158 -0.000179 0.000015 -0.000175 -0.001367 0.359014 21 C -0.038528 -0.051155 0.005175 -0.000132 0.005494 0.334336 22 H 0.002068 -0.000898 -0.000024 0.000005 -0.000119 -0.035433 23 H 0.002023 -0.001365 -0.000175 0.000015 -0.000179 -0.030678 19 20 21 22 23 1 C 0.002908 -0.006431 -0.012997 0.000493 0.000642 2 H -0.000344 0.008629 0.000144 0.000025 -0.000586 3 C 0.000493 0.000641 -0.025199 0.002912 -0.006419 4 H 0.000025 -0.000586 -0.002547 -0.000344 0.008627 5 O -0.000001 -0.000005 0.000868 -0.000042 0.000186 6 O -0.000042 0.000187 0.000257 -0.000001 -0.000005 7 C 0.000001 -0.000011 -0.000034 0.000001 -0.000011 8 H 0.000002 -0.000003 -0.000039 0.000002 -0.000003 9 H 0.000000 0.000000 0.000005 0.000000 0.000000 10 C 0.002077 0.002016 0.365843 -0.033011 -0.039156 11 C 0.002365 0.000771 -0.024935 -0.006296 0.004052 12 C -0.006291 0.004049 -0.029295 0.002368 0.000770 13 C -0.033040 -0.039158 -0.038528 0.002068 0.002023 14 H -0.000119 -0.000179 -0.051155 -0.000898 -0.001365 15 H 0.000005 0.000015 0.005175 -0.000024 -0.000175 16 H -0.000024 -0.000175 -0.000132 0.000005 0.000015 17 H -0.000896 -0.001367 0.005494 -0.000119 -0.000179 18 C 0.363301 0.359014 0.334336 -0.035433 -0.030678 19 H 0.608956 -0.042689 -0.035452 -0.011030 0.004904 20 H -0.042689 0.627272 -0.030669 0.004905 -0.012253 21 C -0.035452 -0.030669 5.086184 0.363281 0.359008 22 H -0.011030 0.004905 0.363281 0.608915 -0.042672 23 H 0.004904 -0.012253 0.359008 -0.042672 0.627248 Mulliken charges: 1 1 C 0.087923 2 H 0.165593 3 C 0.087772 4 H 0.165581 5 O -0.495612 6 O -0.495546 7 C 0.208130 8 H 0.151126 9 H 0.149910 10 C -0.157512 11 C -0.105856 12 C -0.105777 13 C -0.157537 14 H 0.128132 15 H 0.121510 16 H 0.121510 17 H 0.128106 18 C -0.269673 19 H 0.144889 20 H 0.126028 21 C -0.269615 22 H 0.144893 23 H 0.126026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253516 3 C 0.253352 5 O -0.495612 6 O -0.495546 7 C 0.509166 10 C -0.029380 11 C 0.015654 12 C 0.015733 13 C -0.029431 18 C 0.001244 21 C 0.001303 APT charges: 1 1 C -0.353670 2 H 0.483168 3 C -0.353796 4 H 0.483260 5 O -0.333096 6 O -0.332912 7 C -0.524149 8 H 0.304461 9 H 0.634365 10 C -0.482221 11 C -0.497453 12 C -0.497304 13 C -0.482105 14 H 0.466469 15 H 0.489217 16 H 0.489236 17 H 0.466481 18 C -0.945928 19 H 0.558174 20 H 0.407754 21 C -0.945893 22 H 0.558093 23 H 0.407848 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129498 3 C 0.129464 5 O -0.333096 6 O -0.332912 7 C 0.414677 10 C -0.015752 11 C -0.008236 12 C -0.008068 13 C -0.015624 18 C 0.020001 21 C 0.020048 Electronic spatial extent (au): = 1410.9191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7799 XY= -0.0022 XZ= 3.8731 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7826 XY= -0.0022 XZ= 3.8731 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3749 YYY= 0.0026 ZZZ= -3.1482 XYY= -4.3861 XXY= -0.0074 XXZ= 2.3014 XZZ= 9.8004 YZZ= -0.0036 YYZ= -2.9602 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7335 YYYY= -455.1763 ZZZZ= -374.2014 XXXY= -0.0284 XXXZ= 9.5890 YYYX= 0.0072 YYYZ= -0.0025 ZZZX= 10.5885 ZZZY= 0.0027 XXYY= -266.3876 XXZZ= -239.5928 YYZZ= -133.2990 XXYZ= -0.0012 YYXZ= 2.6227 ZZXY= 0.0008 N-N= 6.586014400287D+02 E-N=-2.482271961634D+03 KE= 4.957891740581D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163924 29.027137 2 O -19.163885 29.027142 3 O -10.286458 15.889738 4 O -10.242682 15.882572 5 O -10.242146 15.893708 6 O -10.187139 15.884693 7 O -10.187117 15.886286 8 O -10.186833 15.885240 9 O -10.186668 15.891352 10 O -10.168970 15.876894 11 O -10.168461 15.886268 12 O -1.082302 2.281186 13 O -0.993387 2.765546 14 O -0.837187 1.387761 15 O -0.757769 1.701625 16 O -0.738125 1.479136 17 O -0.733939 1.508618 18 O -0.638596 1.878899 19 O -0.608261 1.658230 20 O -0.605050 1.474434 21 O -0.588934 1.404252 22 O -0.528070 1.220369 23 O -0.500991 1.094764 24 O -0.491873 1.131489 25 O -0.473676 1.379851 26 O -0.455840 1.073729 27 O -0.443110 1.579161 28 O -0.425377 1.499285 29 O -0.410443 1.463087 30 O -0.399146 1.225081 31 O -0.392706 1.412796 32 O -0.383717 1.619079 33 O -0.360422 1.478044 34 O -0.355806 1.406776 35 O -0.342288 2.176050 36 O -0.331821 1.831791 37 O -0.323120 1.599416 38 O -0.319419 1.390298 39 O -0.273357 1.543117 40 O -0.198839 1.477052 41 O -0.186872 1.722634 42 V 0.005928 1.530687 43 V 0.019099 1.559244 44 V 0.078061 0.905416 45 V 0.101093 1.301811 46 V 0.106975 1.765900 47 V 0.113313 0.960027 48 V 0.129689 1.412801 49 V 0.136533 1.020781 50 V 0.141432 1.650643 51 V 0.145591 1.326944 52 V 0.165784 1.506785 53 V 0.171162 1.266014 54 V 0.177468 2.081766 55 V 0.186039 1.325443 56 V 0.193996 1.257332 57 V 0.201061 1.189933 58 V 0.204916 1.857729 59 V 0.242636 1.294917 60 V 0.243548 1.344105 61 V 0.246199 1.479849 62 V 0.309026 1.659811 63 V 0.313260 1.479075 64 V 0.327755 1.969970 65 V 0.360821 2.360491 66 V 0.434718 1.985396 67 V 0.467520 1.773602 68 V 0.477454 1.914363 69 V 0.497646 1.773095 70 V 0.506204 2.037278 71 V 0.524938 2.185322 72 V 0.535787 2.539181 73 V 0.537508 1.838506 74 V 0.567292 1.920447 75 V 0.568558 2.043473 76 V 0.577407 1.970590 77 V 0.583394 2.334084 78 V 0.604430 2.045863 79 V 0.641471 2.022221 80 V 0.652265 2.614786 81 V 0.659474 2.489236 82 V 0.688204 2.482612 83 V 0.702205 2.264532 84 V 0.726623 2.406892 85 V 0.744910 2.523388 86 V 0.774380 2.631640 87 V 0.775898 2.353478 88 V 0.801068 2.692991 89 V 0.816248 2.476481 90 V 0.837220 2.554428 91 V 0.837932 2.585343 92 V 0.848574 2.555205 93 V 0.848766 2.770162 94 V 0.863247 2.746176 95 V 0.864896 2.527268 96 V 0.880493 2.371414 97 V 0.884226 2.798433 98 V 0.892384 2.699324 99 V 0.893245 2.452215 100 V 0.907818 2.747389 101 V 0.938219 2.572036 102 V 0.944826 2.524565 103 V 0.954399 2.755096 104 V 0.962557 2.529980 105 V 0.982525 2.441702 106 V 1.029857 2.690016 107 V 1.064448 2.450853 108 V 1.086247 2.994027 109 V 1.122042 2.877286 110 V 1.144909 2.503340 111 V 1.147201 2.553977 112 V 1.196571 2.585895 113 V 1.224697 2.451489 114 V 1.231760 2.876685 115 V 1.245482 2.478493 116 V 1.297420 2.511382 117 V 1.344866 2.607422 118 V 1.374650 3.124140 119 V 1.431262 2.578123 120 V 1.440125 2.656745 121 V 1.463564 2.576160 122 V 1.476336 2.705566 123 V 1.480440 2.654446 124 V 1.543886 2.793703 125 V 1.580732 2.915862 126 V 1.633085 2.802610 127 V 1.652802 2.866643 128 V 1.657501 2.802613 129 V 1.710548 2.860731 130 V 1.726727 2.975183 131 V 1.756305 2.871147 132 V 1.763781 3.101074 133 V 1.787086 3.000162 134 V 1.854112 3.079388 135 V 1.867167 3.244042 136 V 1.890522 3.359330 137 V 1.904257 3.244885 138 V 1.937035 3.850789 139 V 1.971093 3.351419 140 V 1.985227 3.390128 141 V 1.994324 3.626890 142 V 2.016973 3.348542 143 V 2.027830 3.710349 144 V 2.029063 3.573744 145 V 2.070517 3.515222 146 V 2.094949 3.415746 147 V 2.120202 3.509879 148 V 2.152124 3.660098 149 V 2.172407 3.668700 150 V 2.198730 3.524784 151 V 2.241578 3.550198 152 V 2.248874 3.642924 153 V 2.288181 3.667017 154 V 2.297460 3.636208 155 V 2.319312 3.622383 156 V 2.328101 3.671586 157 V 2.367118 3.732824 158 V 2.406995 3.698373 159 V 2.410520 3.830531 160 V 2.447955 3.862672 161 V 2.458531 3.838783 162 V 2.462216 3.861172 163 V 2.515055 3.921178 164 V 2.548448 4.010644 165 V 2.594685 4.321081 166 V 2.632890 4.380270 167 V 2.658509 4.255517 168 V 2.685542 4.264788 169 V 2.695463 4.394555 170 V 2.700908 4.328861 171 V 2.735177 4.248741 172 V 2.755508 4.280789 173 V 2.839757 4.447446 174 V 2.853373 4.627075 175 V 2.869584 4.634582 176 V 2.939295 4.756062 177 V 3.125332 4.954200 178 V 3.132958 4.821476 179 V 4.016003 10.859625 180 V 4.118451 10.602745 181 V 4.151363 10.153193 182 V 4.247198 10.260381 183 V 4.287180 10.375011 184 V 4.389978 10.568816 185 V 4.421291 10.507497 186 V 4.464739 10.424832 187 V 4.521893 10.546733 188 V 4.645705 10.712721 189 V 4.892694 11.636616 Total kinetic energy from orbitals= 4.957891740581D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 0.019 173.588 -16.433 0.019 165.685 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 0.004293763 -0.014656295 0.020487101 2 1 0.000362891 0.003913668 -0.011786758 3 6 0.004287091 0.014644430 0.020487110 4 1 0.000359780 -0.003918494 -0.011765042 5 8 0.003988484 -0.018078980 -0.000482014 6 8 0.003993776 0.018073423 -0.000461476 7 6 -0.022883652 0.000014772 -0.021286987 8 1 0.008497886 -0.000001327 -0.002825802 9 1 0.000565432 -0.000004040 0.007630281 10 6 0.011008286 -0.001640441 -0.018263619 11 6 -0.004977854 -0.015265633 0.013692620 12 6 -0.004941546 0.015278336 0.013708202 13 6 0.011016537 0.001650931 -0.018274134 14 1 -0.001654657 0.000146162 0.003613549 15 1 0.001480981 0.000388100 -0.000137533 16 1 0.001473944 -0.000388349 -0.000142518 17 1 -0.001652180 -0.000166562 0.003614710 18 6 -0.014051301 -0.008913640 -0.000109577 19 1 0.005672880 0.002515514 -0.003755060 20 1 0.000765076 -0.000224304 0.004951011 21 6 -0.014050710 0.008927282 -0.000083989 22 1 0.005674693 -0.002513908 -0.003758340 23 1 0.000770399 0.000219356 0.004948267 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883652 RMS 0.009299824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476433 RMS 0.003591791 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 --- -0.04160 0.00022 0.00190 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07205 0.07277 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09267 0.09516 Eigenvalues --- 0.09585 0.10108 0.10658 0.10979 0.11817 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35269 0.35276 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41545 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 -0.55210 -0.55165 -0.18633 0.18632 0.14240 D10 R2 D44 D61 D45 1 -0.14228 0.13193 0.12185 -0.12179 0.12043 RFO step: Lambda0=4.223437830D-03 Lambda=-1.19705426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03929281 RMS(Int)= 0.00049658 Iteration 2 RMS(Cart)= 0.00048865 RMS(Int)= 0.00016074 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00531 0.00000 0.00889 0.00889 2.03696 R2 2.64437 0.00248 0.00000 -0.02290 -0.02274 2.62163 R3 2.66716 -0.00893 0.00000 -0.03073 -0.03082 2.63634 R4 4.04898 0.00083 0.00000 0.18338 0.18350 4.23248 R5 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R6 2.66739 -0.00893 0.00000 -0.03081 -0.03089 2.63650 R7 4.04655 0.00083 0.00000 0.18383 0.18396 4.23051 R8 2.74584 -0.01548 0.00000 -0.04366 -0.04346 2.70238 R9 2.74594 -0.01548 0.00000 -0.04369 -0.04348 2.70245 R10 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R11 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R12 2.62366 0.01191 0.00000 -0.00454 -0.00468 2.61899 R13 2.05836 -0.00043 0.00000 -0.00076 -0.00076 2.05760 R14 2.85372 0.00361 0.00000 0.00561 0.00557 2.85929 R15 2.66067 -0.01158 0.00000 0.00277 0.00248 2.66315 R16 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R17 2.62351 0.01193 0.00000 -0.00447 -0.00461 2.61890 R18 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R19 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R20 2.85363 0.00361 0.00000 0.00566 0.00561 2.85924 R21 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R22 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R23 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R24 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 A1 2.29977 -0.00319 0.00000 -0.03819 -0.03827 2.26150 A2 1.94736 0.00303 0.00000 0.03837 0.03849 1.98585 A3 1.53275 0.00226 0.00000 0.00141 0.00058 1.53332 A4 1.90627 -0.00306 0.00000 -0.00137 -0.00145 1.90482 A5 1.88236 -0.00062 0.00000 -0.00884 -0.00862 1.87374 A6 1.77887 0.00558 0.00000 0.01673 0.01664 1.79551 A7 2.29935 -0.00320 0.00000 -0.03807 -0.03816 2.26119 A8 1.90613 -0.00307 0.00000 -0.00136 -0.00144 1.90470 A9 1.88273 -0.00060 0.00000 -0.00886 -0.00864 1.87409 A10 1.94720 0.00302 0.00000 0.03838 0.03851 1.98571 A11 1.53355 0.00226 0.00000 0.00121 0.00038 1.53393 A12 1.77893 0.00558 0.00000 0.01669 0.01660 1.79553 A13 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86697 A14 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 A15 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A16 1.89745 0.00171 0.00000 0.01534 0.01503 1.91248 A17 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A18 1.89736 0.00171 0.00000 0.01535 0.01504 1.91240 A19 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A20 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A21 1.70263 0.00252 0.00000 0.00311 0.00313 1.70576 A22 1.71214 0.00002 0.00000 0.00309 0.00328 1.71541 A23 1.66260 0.00102 0.00000 -0.01273 -0.01289 1.64971 A24 2.09651 -0.00077 0.00000 -0.00752 -0.00766 2.08885 A25 2.09433 0.00006 0.00000 0.00591 0.00606 2.10039 A26 2.01601 -0.00079 0.00000 0.00428 0.00427 2.02028 A27 2.06018 -0.00030 0.00000 0.00497 0.00481 2.06499 A28 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10234 A29 2.09698 0.00015 0.00000 -0.00217 -0.00228 2.09470 A30 2.06026 -0.00029 0.00000 0.00497 0.00482 2.06508 A31 2.09692 0.00015 0.00000 -0.00214 -0.00226 2.09467 A32 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A33 1.70210 0.00252 0.00000 0.00321 0.00322 1.70532 A34 1.71219 0.00001 0.00000 0.00314 0.00333 1.71552 A35 1.66214 0.00102 0.00000 -0.01264 -0.01281 1.64933 A36 2.09663 -0.00076 0.00000 -0.00755 -0.00770 2.08893 A37 2.09455 0.00006 0.00000 0.00585 0.00600 2.10055 A38 2.01607 -0.00078 0.00000 0.00427 0.00426 2.02033 A39 1.87872 0.00170 0.00000 0.00322 0.00327 1.88200 A40 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A41 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A42 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A43 1.90600 0.00023 0.00000 -0.00330 -0.00316 1.90284 A44 1.92719 0.00171 0.00000 0.00916 0.00915 1.93634 A45 1.96886 -0.00150 0.00000 -0.00029 -0.00049 1.96837 A46 1.87869 0.00169 0.00000 0.00319 0.00325 1.88194 A47 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A48 1.90600 0.00023 0.00000 -0.00328 -0.00314 1.90285 A49 1.92718 0.00171 0.00000 0.00915 0.00914 1.93632 A50 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83797 D1 -0.00117 0.00000 0.00000 0.00029 0.00029 -0.00088 D2 -2.55587 0.00564 0.00000 -0.01326 -0.01298 -2.56885 D3 1.80716 0.00092 0.00000 -0.02763 -0.02730 1.77986 D4 2.55503 -0.00563 0.00000 0.01350 0.01322 2.56824 D5 0.00033 0.00000 0.00000 -0.00005 -0.00005 0.00028 D6 -1.91983 -0.00472 0.00000 -0.01442 -0.01437 -1.93420 D7 -1.80819 -0.00091 0.00000 0.02792 0.02759 -1.78061 D8 1.92030 0.00473 0.00000 0.01437 0.01432 1.93461 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D10 2.77869 -0.00602 0.00000 -0.02793 -0.02802 2.75067 D11 0.09622 0.00019 0.00000 -0.01342 -0.01332 0.08290 D12 -1.89201 -0.00058 0.00000 -0.01087 -0.01095 -1.90296 D13 2.95418 0.00332 0.00000 0.04672 0.04667 3.00084 D14 0.82455 0.00347 0.00000 0.05300 0.05304 0.87759 D15 -1.21290 0.00406 0.00000 0.05067 0.05073 -1.16217 D16 -0.99943 0.00063 0.00000 0.00379 0.00368 -0.99575 D17 -3.12905 0.00079 0.00000 0.01007 0.01005 -3.11900 D18 1.11668 0.00138 0.00000 0.00774 0.00775 1.12443 D19 1.00645 -0.00050 0.00000 0.00646 0.00622 1.01267 D20 -1.12317 -0.00034 0.00000 0.01274 0.01260 -1.11058 D21 3.12256 0.00025 0.00000 0.01041 0.01029 3.13285 D22 -0.09674 -0.00019 0.00000 0.01350 0.01341 -0.08334 D23 -2.77795 0.00602 0.00000 0.02777 0.02785 -2.75009 D24 1.89188 0.00059 0.00000 0.01093 0.01101 1.90288 D25 0.99921 -0.00063 0.00000 -0.00378 -0.00367 0.99554 D26 3.12883 -0.00079 0.00000 -0.01005 -0.01004 3.11879 D27 -1.11687 -0.00138 0.00000 -0.00774 -0.00775 -1.12462 D28 -2.95442 -0.00331 0.00000 -0.04669 -0.04664 -3.00106 D29 -0.82480 -0.00347 0.00000 -0.05296 -0.05301 -0.87781 D30 1.21268 -0.00407 0.00000 -0.05065 -0.05072 1.16197 D31 -1.00669 0.00050 0.00000 -0.00644 -0.00620 -1.01289 D32 1.12293 0.00034 0.00000 -0.01271 -0.01257 1.11036 D33 -3.12277 -0.00025 0.00000 -0.01040 -0.01028 -3.13305 D34 0.15271 0.00084 0.00000 -0.02008 -0.02009 0.13263 D35 -1.88886 -0.00396 0.00000 -0.05224 -0.05246 -1.94132 D36 2.17558 0.00393 0.00000 0.01701 0.01728 2.19286 D37 -0.15252 -0.00084 0.00000 0.02005 0.02006 -0.13246 D38 1.88911 0.00396 0.00000 0.05220 0.05242 1.94154 D39 -2.17539 -0.00393 0.00000 -0.01704 -0.01731 -2.19270 D40 -1.13635 0.00079 0.00000 -0.00657 -0.00636 -1.14271 D41 1.81369 -0.00074 0.00000 -0.03446 -0.03430 1.77939 D42 -2.95077 -0.00061 0.00000 -0.01010 -0.01005 -2.96082 D43 -0.00073 -0.00214 0.00000 -0.03799 -0.03799 -0.03872 D44 0.61882 0.00354 0.00000 -0.01825 -0.01822 0.60061 D45 -2.71432 0.00202 0.00000 -0.04614 -0.04615 -2.76048 D46 1.18884 0.00059 0.00000 0.01614 0.01594 1.20478 D47 -2.99046 0.00109 0.00000 0.01402 0.01391 -2.97655 D48 -0.98591 0.00062 0.00000 0.01074 0.01066 -0.97525 D49 -0.58900 -0.00301 0.00000 0.01897 0.01889 -0.57012 D50 1.51488 -0.00251 0.00000 0.01685 0.01686 1.53174 D51 -2.76375 -0.00297 0.00000 0.01357 0.01361 -2.75015 D52 2.96169 0.00097 0.00000 0.01400 0.01388 2.97556 D53 -1.21761 0.00147 0.00000 0.01188 0.01184 -1.20577 D54 0.78694 0.00101 0.00000 0.00859 0.00859 0.79553 D55 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00018 D56 2.95138 -0.00154 0.00000 -0.02821 -0.02834 2.92304 D57 -2.95173 0.00154 0.00000 0.02833 0.02846 -2.92327 D58 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D59 1.13607 -0.00078 0.00000 0.00665 0.00644 1.14251 D60 2.95025 0.00061 0.00000 0.01029 0.01024 2.96049 D61 -0.61828 -0.00354 0.00000 0.01818 0.01815 -0.60013 D62 -1.81406 0.00074 0.00000 0.03449 0.03433 -1.77972 D63 0.00013 0.00214 0.00000 0.03813 0.03813 0.03826 D64 2.71478 -0.00202 0.00000 0.04603 0.04604 2.76083 D65 2.99046 -0.00109 0.00000 -0.01409 -0.01398 2.97648 D66 0.98595 -0.00062 0.00000 -0.01082 -0.01073 0.97521 D67 -1.18879 -0.00059 0.00000 -0.01623 -0.01603 -1.20482 D68 -1.51574 0.00251 0.00000 -0.01677 -0.01678 -1.53252 D69 2.76293 0.00297 0.00000 -0.01350 -0.01354 2.74940 D70 0.58819 0.00300 0.00000 -0.01891 -0.01883 0.56936 D71 1.21778 -0.00147 0.00000 -0.01204 -0.01201 1.20577 D72 -0.78673 -0.00101 0.00000 -0.00877 -0.00877 -0.79550 D73 -2.96147 -0.00098 0.00000 -0.01418 -0.01406 -2.97553 D74 0.00046 0.00000 0.00000 -0.00004 -0.00004 0.00042 D75 -2.08773 -0.00132 0.00000 -0.00164 -0.00168 -2.08941 D76 2.18165 -0.00176 0.00000 -0.00419 -0.00426 2.17739 D77 2.08871 0.00132 0.00000 0.00156 0.00160 2.09031 D78 0.00052 0.00000 0.00000 -0.00003 -0.00003 0.00049 D79 -2.01329 -0.00044 0.00000 -0.00259 -0.00262 -2.01591 D80 -2.18070 0.00176 0.00000 0.00411 0.00418 -2.17653 D81 2.01429 0.00044 0.00000 0.00251 0.00254 2.01683 D82 0.00048 0.00000 0.00000 -0.00004 -0.00004 0.00044 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190808 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-4.001497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672433 -0.693346 -0.964492 2 1 0 0.319715 -1.379674 -1.717112 3 6 0 0.672459 0.693959 -0.963795 4 1 0 0.320336 1.380823 -1.716243 5 8 0 1.789508 1.150826 -0.263804 6 8 0 1.789158 -1.151091 -0.264723 7 6 0 2.441771 -0.000425 0.278585 8 1 0 2.338684 -0.000888 1.370558 9 1 0 3.493597 -0.000461 -0.037789 10 6 0 -1.031624 1.361963 0.325236 11 6 0 -0.656540 0.704024 1.485912 12 6 0 -0.657074 -0.705257 1.485387 13 6 0 -1.032835 -1.362133 0.324382 14 1 0 -0.879627 2.436890 0.241644 15 1 0 -0.179538 1.247337 2.297644 16 1 0 -0.180431 -1.249512 2.296708 17 1 0 -0.881392 -2.437055 0.239853 18 6 0 -2.098687 -0.775564 -0.575174 19 1 0 -3.077260 -1.134690 -0.217464 20 1 0 -2.001421 -1.168425 -1.598351 21 6 0 -2.098225 0.776877 -0.574442 22 1 0 -3.076403 1.136256 -0.215921 23 1 0 -2.001175 1.170626 -1.597294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077911 0.000000 3 C 1.387305 2.234249 0.000000 4 H 2.234117 2.760497 1.077938 0.000000 5 O 2.267111 3.267388 1.395174 2.078688 0.000000 6 O 1.395092 2.078688 2.267141 3.267252 2.301918 7 C 2.270669 3.223082 2.270714 3.222991 1.430039 8 H 2.950991 3.938399 2.950986 3.938425 2.073446 9 H 3.049236 3.846541 3.049349 3.846393 2.068929 10 C 2.965047 3.676122 2.238689 2.448630 2.889694 11 C 3.118219 3.943885 2.787007 3.415574 3.040443 12 C 2.787407 3.415400 3.118327 3.944300 3.534188 13 C 2.239734 2.448958 2.965627 3.676823 3.824467 14 H 3.696218 4.454358 2.626759 2.527550 3.005614 15 H 3.890197 4.823764 3.416007 4.047095 3.232255 16 H 3.416449 4.046954 3.890422 4.824232 4.024737 17 H 2.627801 2.527929 3.696819 4.454958 4.501141 18 C 2.799541 2.741831 3.160661 3.435654 4.350401 19 H 3.848770 3.721344 4.238085 4.485288 5.376910 20 H 2.788722 2.333753 3.319755 3.450090 4.640160 21 C 3.160733 3.435525 2.799136 2.741878 3.918010 22 H 4.238109 4.485209 3.848235 3.721373 4.866169 23 H 3.320092 3.450350 2.788701 2.334041 4.018441 6 7 8 9 10 6 O 0.000000 7 C 1.430077 0.000000 8 H 2.073425 1.096828 0.000000 9 H 2.068952 1.098377 1.821336 0.000000 10 C 3.823650 3.731320 3.782729 4.739791 0.000000 11 C 3.533782 3.399032 3.079217 4.476785 1.385908 12 C 3.040675 3.399412 3.079593 4.477151 2.399925 13 C 2.890540 3.732188 3.783465 4.740665 2.724096 14 H 4.500270 4.119897 4.192223 5.014365 1.088834 15 H 4.024170 3.536208 2.959560 4.528043 2.151646 16 H 3.232631 3.536805 2.960196 4.528630 3.380981 17 H 3.006682 4.120932 4.193125 5.015437 3.802946 18 C 3.918257 4.684603 4.906756 5.671262 2.553113 19 H 4.866675 5.656176 5.756715 6.670452 3.272985 20 H 4.018376 4.962768 5.386471 5.830499 3.323185 21 C 4.350256 4.684380 4.906537 5.671043 1.513071 22 H 5.376618 5.655690 5.756143 6.669990 2.127185 23 H 4.640338 4.962868 5.386555 5.830611 2.161658 11 12 13 14 15 11 C 0.000000 12 C 1.409281 0.000000 13 C 2.399948 1.385862 0.000000 14 H 2.144947 3.386668 3.803011 0.000000 15 H 1.087027 2.168046 3.381007 2.476348 0.000000 16 H 2.168034 1.087034 2.151591 4.278052 2.496849 17 H 3.386679 2.144947 1.088824 4.873946 4.278066 18 C 2.918397 2.515771 1.513046 3.531736 4.003541 19 H 3.484572 2.990220 2.127205 4.218597 4.516261 20 H 3.850643 3.395767 2.161617 4.200274 4.932944 21 C 2.515715 2.918310 2.553097 2.215090 3.485910 22 H 2.989782 3.484074 3.272621 2.593616 3.836949 23 H 3.395869 3.850775 3.323461 2.498598 4.300557 16 17 18 19 20 16 H 0.000000 17 H 2.476340 0.000000 18 C 3.485978 2.215091 0.000000 19 H 3.837429 2.593671 1.102059 0.000000 20 H 4.300473 2.498575 1.100314 1.750833 0.000000 21 C 4.003459 3.531730 1.552441 2.177161 2.200445 22 H 4.515733 4.218336 2.177165 2.270947 2.894522 23 H 4.933096 4.200522 2.200430 2.894196 2.339051 21 22 23 21 C 0.000000 22 H 1.102055 0.000000 23 H 1.100311 1.750854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698742 -0.693412 -0.945328 2 1 0 0.367808 -1.379832 -1.707694 3 6 0 0.698692 0.693894 -0.944775 4 1 0 0.368291 1.380664 -1.707095 5 8 0 1.795163 1.150881 -0.213046 6 8 0 1.794933 -1.151036 -0.213736 7 6 0 2.431630 -0.000286 0.347967 8 1 0 2.297232 -0.000642 1.436530 9 1 0 3.492107 -0.000309 0.061925 10 6 0 -1.041728 1.361955 0.294726 11 6 0 -0.700098 0.704151 1.465762 12 6 0 -0.700560 -0.705130 1.465368 13 6 0 -1.042802 -1.362141 0.294121 14 1 0 -0.887437 2.436880 0.215421 15 1 0 -0.246622 1.247568 2.290798 16 1 0 -0.247386 -1.249281 2.290097 17 1 0 -0.888951 -2.437065 0.214086 18 6 0 -2.082410 -0.775711 -0.635730 19 1 0 -3.070836 -1.134844 -0.306228 20 1 0 -1.955789 -1.168673 -1.655651 21 6 0 -2.082032 0.776729 -0.635146 22 1 0 -3.070117 1.136103 -0.304896 23 1 0 -1.955670 1.170378 -1.654830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376603 1.0404390 0.9659668 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 653.9160060981 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 0.000054 0.013843 -0.000019 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) = -500.489121926 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000428227 -0.006650826 0.006965053 2 1 0.000164219 0.002437633 -0.004645893 3 6 0.000440803 0.006641379 0.006959182 4 1 0.000155834 -0.002437314 -0.004636579 5 8 0.001790814 -0.004435486 -0.000190819 6 8 0.001790097 0.004434727 -0.000187113 7 6 -0.005970830 0.000004361 -0.006587949 8 1 0.002966389 -0.000000279 -0.000671554 9 1 0.000466809 -0.000001260 0.002492260 10 6 0.004614133 -0.000722293 -0.006807687 11 6 -0.002928977 -0.004715326 0.004934182 12 6 -0.002918297 0.004717881 0.004937669 13 6 0.004625038 0.000731083 -0.006816470 14 1 -0.000907822 0.000169681 0.001928852 15 1 0.000908911 0.000056941 -0.000291861 16 1 0.000905876 -0.000057278 -0.000292561 17 1 -0.000909002 -0.000176044 0.001931285 18 6 -0.004726815 -0.002879590 0.000218419 19 1 0.001481439 0.000605897 -0.001114420 20 1 0.000433345 -0.000034556 0.001383388 21 6 -0.004727357 0.002882875 0.000225402 22 1 0.001481763 -0.000605817 -0.001115664 23 1 0.000435402 0.000033610 0.001382879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965053 RMS 0.003212942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896798 RMS 0.001175675 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 --- -0.04019 0.00022 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07203 0.07277 0.07504 Eigenvalues --- 0.07637 0.07910 0.08525 0.09236 0.09515 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11813 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25516 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33971 0.35269 0.35276 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.55924 0.55884 -0.17959 0.17958 -0.14577 D10 R2 D44 D61 D45 1 0.14569 -0.12718 -0.11963 0.11958 -0.11608 RFO step: Lambda0=5.928932657D-04 Lambda=-2.37137294D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506460 RMS(Int)= 0.00048844 Iteration 2 RMS(Cart)= 0.00053772 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03696 0.00164 0.00000 0.00463 0.00463 2.04158 R2 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R3 2.63634 -0.00147 0.00000 -0.01131 -0.01133 2.62502 R4 4.23248 0.00084 0.00000 0.10987 0.10990 4.34239 R5 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R6 2.63650 -0.00146 0.00000 -0.01148 -0.01150 2.62500 R7 4.23051 0.00085 0.00000 0.11158 0.11161 4.34212 R8 2.70238 -0.00360 0.00000 -0.01186 -0.01182 2.69057 R9 2.70245 -0.00360 0.00000 -0.01194 -0.01190 2.69056 R10 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R11 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R12 2.61899 0.00389 0.00000 -0.00455 -0.00460 2.61438 R13 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R14 2.85929 0.00122 0.00000 0.00294 0.00294 2.86223 R15 2.66315 -0.00350 0.00000 0.00357 0.00347 2.66662 R16 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.61890 0.00390 0.00000 -0.00445 -0.00450 2.61440 R18 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R19 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R20 2.85924 0.00122 0.00000 0.00300 0.00300 2.86224 R21 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R22 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R23 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R24 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R25 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 A1 2.26150 -0.00151 0.00000 -0.03809 -0.03805 2.22345 A2 1.98585 0.00117 0.00000 0.02798 0.02791 2.01376 A3 1.53332 0.00095 0.00000 0.01056 0.01020 1.54353 A4 1.90482 -0.00104 0.00000 0.00221 0.00208 1.90690 A5 1.87374 -0.00034 0.00000 -0.00504 -0.00497 1.86877 A6 1.79551 0.00236 0.00000 0.01210 0.01210 1.80761 A7 2.26119 -0.00151 0.00000 -0.03776 -0.03773 2.22347 A8 1.90470 -0.00104 0.00000 0.00235 0.00222 1.90691 A9 1.87409 -0.00033 0.00000 -0.00539 -0.00532 1.86877 A10 1.98571 0.00117 0.00000 0.02811 0.02805 2.01376 A11 1.53393 0.00095 0.00000 0.00997 0.00960 1.54353 A12 1.79553 0.00236 0.00000 0.01198 0.01198 1.80751 A13 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86419 A14 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A15 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A16 1.91248 0.00062 0.00000 0.00439 0.00443 1.91691 A17 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A18 1.91240 0.00062 0.00000 0.00447 0.00451 1.91692 A19 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A20 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A21 1.70576 0.00112 0.00000 0.00221 0.00223 1.70799 A22 1.71541 0.00007 0.00000 0.01325 0.01334 1.72875 A23 1.64971 0.00032 0.00000 -0.00928 -0.00936 1.64034 A24 2.08885 -0.00032 0.00000 -0.00966 -0.00976 2.07909 A25 2.10039 -0.00010 0.00000 0.00319 0.00325 2.10363 A26 2.02028 -0.00020 0.00000 0.00410 0.00413 2.02442 A27 2.06499 -0.00011 0.00000 0.00322 0.00316 2.06815 A28 2.10234 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A29 2.09470 0.00005 0.00000 -0.00334 -0.00352 2.09117 A30 2.06508 -0.00011 0.00000 0.00315 0.00309 2.06816 A31 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09117 A32 2.10231 -0.00008 0.00000 -0.00572 -0.00589 2.09642 A33 1.70532 0.00112 0.00000 0.00256 0.00259 1.70791 A34 1.71552 0.00007 0.00000 0.01331 0.01340 1.72891 A35 1.64933 0.00032 0.00000 -0.00901 -0.00909 1.64024 A36 2.08893 -0.00032 0.00000 -0.00975 -0.00985 2.07908 A37 2.10055 -0.00011 0.00000 0.00307 0.00313 2.10368 A38 2.02033 -0.00020 0.00000 0.00403 0.00406 2.02440 A39 1.88200 0.00060 0.00000 0.00302 0.00304 1.88504 A40 1.93068 -0.00058 0.00000 -0.00582 -0.00579 1.92489 A41 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96855 A42 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A43 1.90284 0.00005 0.00000 0.00065 0.00069 1.90354 A44 1.93634 0.00054 0.00000 0.00174 0.00174 1.93808 A45 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96856 A46 1.88194 0.00060 0.00000 0.00303 0.00305 1.88500 A47 1.93071 -0.00058 0.00000 -0.00581 -0.00579 1.92492 A48 1.90285 0.00005 0.00000 0.00064 0.00067 1.90353 A49 1.93632 0.00054 0.00000 0.00175 0.00175 1.93807 A50 1.83797 -0.00014 0.00000 0.00027 0.00026 1.83824 D1 -0.00088 0.00000 0.00000 0.00097 0.00096 0.00008 D2 -2.56885 0.00234 0.00000 0.00349 0.00350 -2.56535 D3 1.77986 0.00026 0.00000 -0.00882 -0.00877 1.77108 D4 2.56824 -0.00234 0.00000 -0.00280 -0.00282 2.56543 D5 0.00028 0.00000 0.00000 -0.00028 -0.00028 -0.00001 D6 -1.93420 -0.00208 0.00000 -0.01259 -0.01255 -1.94676 D7 -1.78061 -0.00026 0.00000 0.00976 0.00970 -1.77091 D8 1.93461 0.00208 0.00000 0.01227 0.01224 1.94685 D9 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00010 D10 2.75067 -0.00276 0.00000 -0.05716 -0.05744 2.69323 D11 0.08290 0.00001 0.00000 -0.03169 -0.03159 0.05131 D12 -1.90296 -0.00032 0.00000 -0.03268 -0.03265 -1.93561 D13 3.00084 0.00161 0.00000 0.04064 0.04064 3.04148 D14 0.87759 0.00164 0.00000 0.04682 0.04683 0.92442 D15 -1.16217 0.00176 0.00000 0.04237 0.04241 -1.11976 D16 -0.99575 0.00028 0.00000 0.00276 0.00272 -0.99303 D17 -3.11900 0.00031 0.00000 0.00893 0.00891 -3.11008 D18 1.12443 0.00043 0.00000 0.00448 0.00449 1.12892 D19 1.01267 0.00004 0.00000 0.00869 0.00852 1.02119 D20 -1.11058 0.00007 0.00000 0.01487 0.01471 -1.09586 D21 3.13285 0.00019 0.00000 0.01042 0.01029 -3.14004 D22 -0.08334 -0.00001 0.00000 0.03214 0.03204 -0.05130 D23 -2.75009 0.00275 0.00000 0.05654 0.05679 -2.69330 D24 1.90288 0.00032 0.00000 0.03273 0.03270 1.93558 D25 0.99554 -0.00027 0.00000 -0.00270 -0.00267 0.99287 D26 3.11879 -0.00030 0.00000 -0.00889 -0.00887 3.10992 D27 -1.12462 -0.00043 0.00000 -0.00443 -0.00445 -1.12907 D28 -3.00106 -0.00161 0.00000 -0.04055 -0.04055 -3.04161 D29 -0.87781 -0.00164 0.00000 -0.04674 -0.04675 -0.92456 D30 1.16197 -0.00176 0.00000 -0.04228 -0.04232 1.11964 D31 -1.01289 -0.00004 0.00000 -0.00861 -0.00843 -1.02132 D32 1.11036 -0.00007 0.00000 -0.01479 -0.01463 1.09572 D33 -3.13305 -0.00019 0.00000 -0.01033 -0.01021 3.13992 D34 0.13263 0.00015 0.00000 -0.05053 -0.05053 0.08209 D35 -1.94132 -0.00148 0.00000 -0.06298 -0.06296 -2.00428 D36 2.19286 0.00124 0.00000 -0.02883 -0.02879 2.16406 D37 -0.13246 -0.00015 0.00000 0.05037 0.05036 -0.08210 D38 1.94154 0.00148 0.00000 0.06276 0.06274 2.00428 D39 -2.19270 -0.00124 0.00000 0.02867 0.02863 -2.16407 D40 -1.14271 0.00029 0.00000 -0.00341 -0.00333 -1.14604 D41 1.77939 -0.00043 0.00000 -0.03375 -0.03369 1.74570 D42 -2.96082 -0.00040 0.00000 -0.01776 -0.01769 -2.97851 D43 -0.03872 -0.00112 0.00000 -0.04809 -0.04805 -0.08676 D44 0.60061 0.00134 0.00000 -0.01227 -0.01226 0.58835 D45 -2.76048 0.00062 0.00000 -0.04261 -0.04262 -2.80309 D46 1.20478 0.00032 0.00000 0.01005 0.01000 1.21478 D47 -2.97655 0.00051 0.00000 0.01307 0.01303 -2.96352 D48 -0.97525 0.00039 0.00000 0.01203 0.01200 -0.96325 D49 -0.57012 -0.00117 0.00000 0.01251 0.01249 -0.55763 D50 1.53174 -0.00098 0.00000 0.01553 0.01553 1.54726 D51 -2.75015 -0.00111 0.00000 0.01449 0.01449 -2.73565 D52 2.97556 0.00053 0.00000 0.02097 0.02096 2.99652 D53 -1.20577 0.00072 0.00000 0.02398 0.02399 -1.18177 D54 0.79553 0.00059 0.00000 0.02295 0.02296 0.81850 D55 -0.00018 0.00000 0.00000 0.00022 0.00022 0.00004 D56 2.92304 -0.00073 0.00000 -0.03041 -0.03048 2.89257 D57 -2.92327 0.00073 0.00000 0.03074 0.03080 -2.89247 D58 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D59 1.14251 -0.00029 0.00000 0.00350 0.00342 1.14593 D60 2.96049 0.00040 0.00000 0.01811 0.01804 2.97853 D61 -0.60013 -0.00134 0.00000 0.01184 0.01183 -0.58830 D62 -1.77972 0.00043 0.00000 0.03396 0.03390 -1.74582 D63 0.03826 0.00112 0.00000 0.04857 0.04852 0.08678 D64 2.76083 -0.00062 0.00000 0.04230 0.04231 2.80314 D65 2.97648 -0.00052 0.00000 -0.01322 -0.01319 2.96330 D66 0.97521 -0.00039 0.00000 -0.01221 -0.01218 0.96303 D67 -1.20482 -0.00033 0.00000 -0.01020 -0.01015 -1.21497 D68 -1.53252 0.00098 0.00000 -0.01512 -0.01512 -1.54764 D69 2.74940 0.00111 0.00000 -0.01411 -0.01411 2.73529 D70 0.56936 0.00117 0.00000 -0.01210 -0.01208 0.55729 D71 1.20577 -0.00072 0.00000 -0.02433 -0.02434 1.18143 D72 -0.79550 -0.00059 0.00000 -0.02331 -0.02333 -0.81883 D73 -2.97553 -0.00053 0.00000 -0.02130 -0.02130 -2.99683 D74 0.00042 0.00000 0.00000 -0.00020 -0.00020 0.00022 D75 -2.08941 -0.00051 0.00000 -0.00462 -0.00463 -2.09404 D76 2.17739 -0.00068 0.00000 -0.00632 -0.00634 2.17105 D77 2.09031 0.00050 0.00000 0.00421 0.00422 2.09453 D78 0.00049 0.00000 0.00000 -0.00021 -0.00021 0.00027 D79 -2.01591 -0.00017 0.00000 -0.00190 -0.00192 -2.01783 D80 -2.17653 0.00067 0.00000 0.00594 0.00596 -2.17056 D81 2.01683 0.00017 0.00000 0.00152 0.00153 2.01836 D82 0.00044 0.00000 0.00000 -0.00017 -0.00017 0.00027 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217499 0.001800 NO RMS Displacement 0.035040 0.001200 NO Predicted change in Energy=-9.743820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701353 -0.690829 -0.956780 2 1 0 0.338934 -1.346567 -1.735135 3 6 0 0.701613 0.691235 -0.956266 4 1 0 0.339387 1.347705 -1.734091 5 8 0 1.813591 1.148923 -0.260854 6 8 0 1.813177 -1.149430 -0.261707 7 6 0 2.486571 -0.000565 0.242080 8 1 0 2.453780 -0.000965 1.338798 9 1 0 3.530024 -0.000626 -0.105373 10 6 0 -1.065241 1.365656 0.348745 11 6 0 -0.705810 0.705026 1.509939 12 6 0 -0.706223 -0.706089 1.509375 13 6 0 -1.065991 -1.365596 0.347634 14 1 0 -0.922704 2.443288 0.286371 15 1 0 -0.213016 1.245249 2.314848 16 1 0 -0.213787 -1.247248 2.313871 17 1 0 -0.924094 -2.443267 0.284435 18 6 0 -2.110548 -0.778233 -0.578655 19 1 0 -3.095801 -1.137077 -0.250468 20 1 0 -1.982249 -1.172134 -1.595815 21 6 0 -2.110233 0.779616 -0.577884 22 1 0 -3.095257 1.138525 -0.249072 23 1 0 -1.982047 1.174461 -1.594690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080360 0.000000 3 C 1.382063 2.211517 0.000000 4 H 2.211527 2.694272 1.080358 0.000000 5 O 2.259662 3.252013 1.389090 2.093614 0.000000 6 O 1.389099 2.093621 2.259654 3.252024 2.298354 7 C 2.258480 3.214567 2.258471 3.214573 1.423786 8 H 2.969274 3.966394 2.969267 3.966385 2.071466 9 H 3.033588 3.827628 3.033579 3.827647 2.071661 10 C 3.009049 3.697353 2.297753 2.512271 2.950636 11 C 3.164367 3.978823 2.839576 3.468314 3.111291 12 C 2.839616 3.468344 3.164474 3.978874 3.595030 13 C 2.297892 2.512390 3.009174 3.697387 3.871054 14 H 3.742415 4.476742 2.692999 2.622106 3.076060 15 H 3.909989 4.839889 3.441462 4.087732 3.278819 16 H 3.441546 4.087765 3.910175 4.840018 4.059693 17 H 2.693275 2.622338 3.742641 4.476862 4.549295 18 C 2.838557 2.767745 3.195336 3.443374 4.383354 19 H 3.887981 3.747737 4.273316 4.491747 5.415536 20 H 2.800311 2.331894 3.329307 3.429097 4.645195 21 C 3.195432 3.443589 2.838567 2.767703 3.953896 22 H 4.273363 4.491963 3.887983 3.747774 4.908873 23 H 3.329695 3.429615 2.800557 2.332059 4.023262 6 7 8 9 10 6 O 0.000000 7 C 1.423781 0.000000 8 H 2.071463 1.097208 0.000000 9 H 2.071655 1.099781 1.801092 0.000000 10 C 3.870865 3.807006 3.902737 4.815538 0.000000 11 C 3.594862 3.506653 3.242024 4.587969 1.383471 12 C 3.111376 3.506812 3.242208 4.588124 2.401682 13 C 2.950870 3.807249 3.903000 4.815777 2.731252 14 H 4.548963 4.194941 4.299141 5.094405 1.088806 15 H 4.059382 3.624388 3.101213 4.628177 2.146239 16 H 3.278987 3.624703 3.101596 4.628491 3.378455 17 H 3.076514 4.195381 4.299599 5.094861 3.812079 18 C 3.953968 4.734118 5.011372 5.713556 2.559100 19 H 4.909007 5.718141 5.883397 6.724146 3.278094 20 H 4.023136 4.972000 5.446278 5.829152 3.326048 21 C 4.383416 4.734092 5.011306 5.713541 1.514627 22 H 5.415499 5.718002 5.883160 6.724036 2.128366 23 H 4.645540 4.972218 5.446424 5.829393 2.157320 11 12 13 14 15 11 C 0.000000 12 C 1.411115 0.000000 13 C 2.401700 1.383482 0.000000 14 H 2.136754 3.385436 3.812071 0.000000 15 H 1.087457 2.167893 3.378462 2.460421 0.000000 16 H 2.167895 1.087457 2.146240 4.270056 2.492497 17 H 3.385448 2.136758 1.088808 4.886556 4.270053 18 C 2.921570 2.517379 1.514631 3.540825 4.008424 19 H 3.493485 2.998813 2.128398 4.222507 4.535060 20 H 3.846913 3.389343 2.157302 4.211477 4.926176 21 C 2.517335 2.921508 2.559094 2.219227 3.490579 22 H 2.998583 3.493167 3.277896 2.590192 3.859066 23 H 3.389377 3.847000 3.326210 2.504101 4.291732 16 17 18 19 20 16 H 0.000000 17 H 2.460409 0.000000 18 C 3.490614 2.219219 0.000000 19 H 3.859272 2.590090 1.098726 0.000000 20 H 4.291707 2.504159 1.098287 1.746764 0.000000 21 C 4.008358 3.540832 1.557849 2.179967 2.204970 22 H 4.534695 4.222299 2.179962 2.275602 2.896834 23 H 4.926284 4.211690 2.204961 2.896652 2.346596 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098285 1.746773 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743342 -0.691018 -0.929709 2 1 0 0.415828 -1.347084 -1.723112 3 6 0 0.743360 0.691045 -0.929665 4 1 0 0.415807 1.347188 -1.722987 5 8 0 1.823401 1.149164 -0.185884 6 8 0 1.823389 -1.149190 -0.185954 7 6 0 2.473646 -0.000036 0.346739 8 1 0 2.392352 -0.000068 1.440932 9 1 0 3.531454 -0.000034 0.045805 10 6 0 -1.079622 1.365605 0.295641 11 6 0 -0.771827 0.705434 1.471834 12 6 0 -0.771992 -0.705681 1.471743 13 6 0 -1.079890 -1.365648 0.295449 14 1 0 -0.934635 2.443241 0.239260 15 1 0 -0.315222 1.246016 2.297574 16 1 0 -0.315555 -1.246481 2.297432 17 1 0 -0.935165 -2.443315 0.238966 18 6 0 -2.082524 -0.778781 -0.676363 19 1 0 -3.081279 -1.137684 -0.391976 20 1 0 -1.909275 -1.173007 -1.686713 21 6 0 -2.082490 0.779068 -0.676122 22 1 0 -3.081157 1.137918 -0.391349 23 1 0 -1.909493 1.173589 -1.686397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282094 1.0116572 0.9431940 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 650.1570501175 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 0.000127 0.008541 -0.000052 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) = -500.490149327 A.U. after 13 cycles NFock= 13 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 -0.000662502 -0.001228208 0.000484974 2 1 0.000239273 0.000254976 -0.000523136 3 6 -0.000673711 0.001224598 0.000494694 4 1 0.000240734 -0.000255738 -0.000526777 5 8 0.000629175 -0.000157339 0.000094925 6 8 0.000618272 0.000156019 0.000094751 7 6 0.000491903 0.000001622 0.000082326 8 1 0.000191563 0.000000098 -0.000208195 9 1 0.000063470 0.000000443 -0.000240680 10 6 0.000537804 0.000001561 -0.000940688 11 6 -0.000391057 -0.000462536 0.000599414 12 6 -0.000393828 0.000457392 0.000589071 13 6 0.000536926 0.000006401 -0.000931189 14 1 -0.000223199 0.000047036 0.000263259 15 1 -0.000031897 -0.000000623 0.000052828 16 1 -0.000031058 0.000000500 0.000052964 17 1 -0.000219341 -0.000046007 0.000260666 18 6 -0.000498883 -0.000109355 0.000202730 19 1 -0.000050194 -0.000022226 -0.000074451 20 1 0.000090169 0.000020073 0.000022646 21 6 -0.000505283 0.000108656 0.000203402 22 1 -0.000049862 0.000022199 -0.000076328 23 1 0.000091523 -0.000019542 0.000022793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228208 RMS 0.000400613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851415 RMS 0.000235512 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 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07199 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32086 0.32739 0.33968 0.35269 0.35276 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39116 Eigenvalues --- 0.41538 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D10 1 0.56211 0.56208 -0.17468 0.17453 0.15438 D23 R2 D61 D44 D70 1 -0.15427 -0.12448 0.11764 -0.11759 -0.11193 RFO step: Lambda0=7.359187855D-06 Lambda=-1.89370425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396680 RMS(Int)= 0.00047527 Iteration 2 RMS(Cart)= 0.00056966 RMS(Int)= 0.00011898 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04158 0.00014 0.00000 0.00086 0.00086 2.04245 R2 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R3 2.62502 0.00071 0.00000 0.00065 0.00065 2.62567 R4 4.34239 0.00050 0.00000 0.02206 0.02205 4.36444 R5 2.04158 0.00014 0.00000 0.00090 0.00090 2.04248 R6 2.62500 0.00072 0.00000 0.00085 0.00086 2.62586 R7 4.34212 0.00051 0.00000 0.02064 0.02063 4.36276 R8 2.69057 0.00007 0.00000 -0.00007 -0.00009 2.69047 R9 2.69056 0.00008 0.00000 0.00004 0.00002 2.69057 R10 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R11 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R12 2.61438 0.00051 0.00000 -0.00031 -0.00033 2.61405 R13 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R14 2.86223 0.00019 0.00000 0.00067 0.00069 2.86292 R15 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.61440 0.00050 0.00000 -0.00042 -0.00044 2.61396 R18 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R19 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R20 2.86224 0.00018 0.00000 0.00061 0.00063 2.86287 R21 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R22 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R23 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R24 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R25 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 A1 2.22345 -0.00006 0.00000 -0.00585 -0.00579 2.21766 A2 2.01376 0.00004 0.00000 0.00366 0.00377 2.01753 A3 1.54353 -0.00001 0.00000 0.00338 0.00334 1.54687 A4 1.90690 -0.00029 0.00000 0.00036 0.00015 1.90705 A5 1.86877 -0.00012 0.00000 -0.00136 -0.00135 1.86741 A6 1.80761 0.00078 0.00000 0.00147 0.00159 1.80920 A7 2.22347 -0.00006 0.00000 -0.00616 -0.00610 2.21737 A8 1.90691 -0.00029 0.00000 0.00022 0.00001 1.90693 A9 1.86877 -0.00012 0.00000 -0.00095 -0.00094 1.86783 A10 2.01376 0.00005 0.00000 0.00351 0.00362 2.01738 A11 1.54353 -0.00001 0.00000 0.00390 0.00387 1.54740 A12 1.80751 0.00078 0.00000 0.00156 0.00168 1.80919 A13 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A14 1.86420 0.00037 0.00000 0.00223 0.00141 1.86560 A15 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A16 1.91691 0.00009 0.00000 -0.00175 -0.00159 1.91533 A17 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A18 1.91692 0.00009 0.00000 -0.00185 -0.00169 1.91523 A19 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91551 A20 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A21 1.70799 0.00034 0.00000 -0.00012 -0.00009 1.70791 A22 1.72875 -0.00001 0.00000 0.00576 0.00577 1.73452 A23 1.64034 -0.00002 0.00000 -0.00089 -0.00093 1.63942 A24 2.07909 -0.00001 0.00000 -0.00179 -0.00183 2.07726 A25 2.10363 -0.00013 0.00000 0.00016 0.00015 2.10379 A26 2.02442 0.00000 0.00000 -0.00027 -0.00024 2.02418 A27 2.06815 -0.00001 0.00000 0.00061 0.00063 2.06878 A28 2.09644 0.00003 0.00000 0.00036 0.00035 2.09679 A29 2.09117 -0.00003 0.00000 -0.00045 -0.00046 2.09071 A30 2.06816 0.00000 0.00000 0.00070 0.00072 2.06888 A31 2.09117 -0.00003 0.00000 -0.00048 -0.00049 2.09069 A32 2.09642 0.00003 0.00000 0.00033 0.00032 2.09675 A33 1.70791 0.00034 0.00000 -0.00042 -0.00039 1.70752 A34 1.72891 -0.00001 0.00000 0.00567 0.00568 1.73460 A35 1.64024 -0.00002 0.00000 -0.00113 -0.00117 1.63906 A36 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07731 A37 2.10368 -0.00013 0.00000 0.00030 0.00030 2.10398 A38 2.02440 0.00000 0.00000 -0.00021 -0.00018 2.02422 A39 1.88504 0.00006 0.00000 0.00083 0.00083 1.88587 A40 1.92489 -0.00007 0.00000 -0.00135 -0.00135 1.92354 A41 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A42 1.83822 0.00000 0.00000 -0.00005 -0.00005 1.83817 A43 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90479 A44 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93704 A45 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A46 1.88500 0.00007 0.00000 0.00082 0.00082 1.88582 A47 1.92492 -0.00007 0.00000 -0.00138 -0.00137 1.92355 A48 1.90353 -0.00002 0.00000 0.00130 0.00129 1.90482 A49 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A50 1.83824 0.00000 0.00000 -0.00001 -0.00002 1.83822 D1 0.00008 0.00000 0.00000 -0.00075 -0.00075 -0.00067 D2 -2.56535 0.00058 0.00000 0.00224 0.00228 -2.56307 D3 1.77108 -0.00014 0.00000 0.00080 0.00079 1.77188 D4 2.56543 -0.00058 0.00000 -0.00260 -0.00263 2.56279 D5 -0.00001 0.00000 0.00000 0.00040 0.00040 0.00040 D6 -1.94676 -0.00071 0.00000 -0.00104 -0.00108 -1.94784 D7 -1.77091 0.00013 0.00000 -0.00140 -0.00139 -1.77230 D8 1.94685 0.00071 0.00000 0.00160 0.00164 1.94849 D9 0.00010 0.00000 0.00000 0.00015 0.00015 0.00025 D10 2.69323 -0.00058 0.00000 -0.04723 -0.04728 2.64595 D11 0.05131 -0.00006 0.00000 -0.04229 -0.04230 0.00901 D12 -1.93561 -0.00019 0.00000 -0.04161 -0.04160 -1.97721 D13 3.04148 0.00020 0.00000 0.00532 0.00531 3.04679 D14 0.92442 0.00012 0.00000 0.00578 0.00578 0.93021 D15 -1.11976 0.00012 0.00000 0.00534 0.00531 -1.11445 D16 -0.99303 0.00011 0.00000 0.00005 0.00008 -0.99294 D17 -3.11008 0.00003 0.00000 0.00050 0.00056 -3.10952 D18 1.12892 0.00003 0.00000 0.00006 0.00008 1.12900 D19 1.02119 0.00009 0.00000 0.00056 0.00042 1.02161 D20 -1.09586 0.00001 0.00000 0.00102 0.00089 -1.09497 D21 -3.14004 0.00001 0.00000 0.00057 0.00042 -3.13963 D22 -0.05130 0.00006 0.00000 0.04166 0.04166 -0.00964 D23 -2.69330 0.00058 0.00000 0.04766 0.04771 -2.64559 D24 1.93558 0.00018 0.00000 0.04143 0.04142 1.97700 D25 0.99287 -0.00011 0.00000 -0.00032 -0.00036 0.99251 D26 3.10992 -0.00003 0.00000 -0.00074 -0.00079 3.10913 D27 -1.12907 -0.00003 0.00000 -0.00028 -0.00031 -1.12938 D28 -3.04161 -0.00020 0.00000 -0.00564 -0.00563 -3.04723 D29 -0.92456 -0.00012 0.00000 -0.00606 -0.00606 -0.93062 D30 1.11964 -0.00012 0.00000 -0.00561 -0.00558 1.11406 D31 -1.02132 -0.00009 0.00000 -0.00089 -0.00075 -1.02207 D32 1.09572 -0.00001 0.00000 -0.00131 -0.00118 1.09454 D33 3.13992 -0.00001 0.00000 -0.00085 -0.00070 3.13922 D34 0.08209 -0.00009 0.00000 -0.06706 -0.06705 0.01504 D35 -2.00428 -0.00016 0.00000 -0.06475 -0.06465 -2.06894 D36 2.16406 -0.00022 0.00000 -0.06450 -0.06460 2.09947 D37 -0.08210 0.00009 0.00000 0.06730 0.06729 -0.01481 D38 2.00428 0.00016 0.00000 0.06505 0.06495 2.06923 D39 -2.16407 0.00022 0.00000 0.06474 0.06483 -2.09924 D40 -1.14604 0.00008 0.00000 -0.00132 -0.00128 -1.14732 D41 1.74570 0.00005 0.00000 0.00098 0.00100 1.74670 D42 -2.97851 -0.00011 0.00000 -0.00752 -0.00750 -2.98601 D43 -0.08676 -0.00014 0.00000 -0.00523 -0.00522 -0.09198 D44 0.58835 0.00023 0.00000 -0.00240 -0.00240 0.58595 D45 -2.80309 0.00020 0.00000 -0.00011 -0.00012 -2.80321 D46 1.21478 0.00014 0.00000 0.00157 0.00159 1.21636 D47 -2.96352 0.00016 0.00000 0.00402 0.00402 -2.95950 D48 -0.96325 0.00016 0.00000 0.00373 0.00373 -0.95951 D49 -0.55763 -0.00022 0.00000 0.00223 0.00223 -0.55540 D50 1.54726 -0.00020 0.00000 0.00467 0.00466 1.55193 D51 -2.73565 -0.00020 0.00000 0.00438 0.00438 -2.73127 D52 2.99652 0.00012 0.00000 0.00755 0.00756 3.00408 D53 -1.18177 0.00014 0.00000 0.01000 0.01000 -1.17178 D54 0.81850 0.00014 0.00000 0.00971 0.00971 0.82821 D55 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D56 2.89257 -0.00002 0.00000 0.00238 0.00237 2.89493 D57 -2.89247 0.00002 0.00000 -0.00257 -0.00255 -2.89503 D58 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D59 1.14593 -0.00008 0.00000 0.00130 0.00126 1.14718 D60 2.97853 0.00011 0.00000 0.00723 0.00721 2.98574 D61 -0.58830 -0.00023 0.00000 0.00282 0.00282 -0.58548 D62 -1.74582 -0.00005 0.00000 -0.00113 -0.00116 -1.74698 D63 0.08678 0.00014 0.00000 0.00480 0.00480 0.09157 D64 2.80314 -0.00020 0.00000 0.00040 0.00041 2.80354 D65 2.96330 -0.00016 0.00000 -0.00416 -0.00417 2.95913 D66 0.96303 -0.00016 0.00000 -0.00385 -0.00385 0.95918 D67 -1.21497 -0.00014 0.00000 -0.00174 -0.00176 -1.21673 D68 -1.54764 0.00020 0.00000 -0.00530 -0.00529 -1.55293 D69 2.73529 0.00020 0.00000 -0.00498 -0.00498 2.73031 D70 0.55729 0.00022 0.00000 -0.00288 -0.00288 0.55440 D71 1.18143 -0.00013 0.00000 -0.00993 -0.00993 1.17150 D72 -0.81883 -0.00014 0.00000 -0.00962 -0.00962 -0.82845 D73 -2.99683 -0.00011 0.00000 -0.00751 -0.00752 -3.00436 D74 0.00022 0.00000 0.00000 0.00036 0.00036 0.00059 D75 -2.09404 -0.00007 0.00000 -0.00182 -0.00182 -2.09585 D76 2.17105 -0.00007 0.00000 -0.00196 -0.00196 2.16909 D77 2.09453 0.00007 0.00000 0.00255 0.00255 2.09708 D78 0.00027 0.00000 0.00000 0.00037 0.00037 0.00064 D79 -2.01783 0.00000 0.00000 0.00023 0.00023 -2.01760 D80 -2.17056 0.00007 0.00000 0.00264 0.00263 -2.16793 D81 2.01836 0.00000 0.00000 0.00045 0.00045 2.01882 D82 0.00027 0.00000 0.00000 0.00031 0.00031 0.00058 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178979 0.001800 NO RMS Displacement 0.023925 0.001200 NO Predicted change in Energy=-9.476427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708481 -0.690967 -0.942205 2 1 0 0.351815 -1.342029 -1.727745 3 6 0 0.708465 0.691345 -0.941619 4 1 0 0.352231 1.342828 -1.727030 5 8 0 1.815724 1.149380 -0.238048 6 8 0 1.815346 -1.149701 -0.238664 7 6 0 2.517617 -0.000366 0.222885 8 1 0 2.548491 -0.000718 1.319506 9 1 0 3.540084 -0.000422 -0.185126 10 6 0 -1.078664 1.366479 0.354656 11 6 0 -0.728821 0.705131 1.518158 12 6 0 -0.729393 -0.706359 1.517595 13 6 0 -1.079874 -1.366592 0.353709 14 1 0 -0.941178 2.445184 0.298478 15 1 0 -0.244260 1.244866 2.328378 16 1 0 -0.245279 -1.247113 2.327407 17 1 0 -0.943020 -2.445327 0.296615 18 6 0 -2.114678 -0.778402 -0.583486 19 1 0 -3.103660 -1.138559 -0.267955 20 1 0 -1.973366 -1.171181 -1.599389 21 6 0 -2.114315 0.779823 -0.582611 22 1 0 -3.102910 1.140110 -0.266045 23 1 0 -1.973406 1.173649 -1.598160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080817 0.000000 3 C 1.382312 2.209027 0.000000 4 H 2.208887 2.684856 1.080835 0.000000 5 O 2.260244 3.251053 1.389544 2.096737 0.000000 6 O 1.389445 2.096730 2.260261 3.250944 2.299081 7 C 2.259942 3.208693 2.259992 3.208619 1.423738 8 H 2.996234 3.988763 2.996220 3.988741 2.070180 9 H 3.011312 3.787432 3.011460 3.787373 2.073225 10 C 3.018082 3.703873 2.308672 2.526150 2.962416 11 C 3.173061 3.986794 2.848945 3.479451 3.123512 12 C 2.849269 3.479270 3.173129 3.987063 3.606061 13 C 2.309562 2.526418 3.018466 3.704235 3.881337 14 H 3.754479 4.485576 2.708342 2.644008 3.093134 15 H 3.918148 4.847625 3.450646 4.100212 3.292293 16 H 3.450988 4.099974 3.918390 4.848017 4.070930 17 H 2.709227 2.644219 3.754908 4.485859 4.562725 18 C 2.847200 2.776795 3.202898 3.448616 4.391325 19 H 3.897097 3.756686 4.281900 4.497706 5.425486 20 H 2.802641 2.334980 3.330748 3.427088 4.647091 21 C 3.203234 3.448969 2.846894 2.776782 3.962386 22 H 4.282142 4.498078 3.896713 3.756804 4.918723 23 H 3.331604 3.428130 2.802872 2.335340 4.025916 6 7 8 9 10 6 O 0.000000 7 C 1.423791 0.000000 8 H 2.070158 1.097055 0.000000 9 H 2.073265 1.100869 1.801991 0.000000 10 C 3.880525 3.849527 3.994548 4.846918 0.000000 11 C 3.605497 3.565784 3.358342 4.650003 1.383296 12 C 3.123570 3.566199 3.358823 4.650381 2.402306 13 C 2.963147 3.850406 3.995423 4.847759 2.733071 14 H 4.561814 4.236708 4.382091 5.128018 1.088882 15 H 4.070090 3.689400 3.220057 4.710595 2.146299 16 H 3.292473 3.690119 3.220949 4.711266 3.378926 17 H 3.094148 4.237838 4.383271 5.129118 3.814660 18 C 3.962556 4.765892 5.096206 5.721912 2.560069 19 H 4.919105 5.756314 5.980093 6.741034 3.280773 20 H 4.025714 4.986022 5.507914 5.811105 3.325432 21 C 4.391309 4.765743 5.095984 5.721801 1.514994 22 H 5.425240 5.755872 5.979448 6.740678 2.129340 23 H 4.647668 4.986361 5.508127 5.811512 2.156672 11 12 13 14 15 11 C 0.000000 12 C 1.411490 0.000000 13 C 2.402335 1.383247 0.000000 14 H 2.135533 3.385753 3.814699 0.000000 15 H 1.087460 2.167949 3.378947 2.459055 0.000000 16 H 2.167937 1.087464 2.146231 4.270116 2.491980 17 H 3.385770 2.135518 1.088879 4.890512 4.270112 18 C 2.922050 2.517686 1.514966 3.542100 4.008869 19 H 3.497035 3.002020 2.129360 4.223789 4.538483 20 H 3.845587 3.388084 2.156642 4.212530 4.924880 21 C 2.517619 2.921919 2.560051 2.219459 3.491021 22 H 3.001481 3.496341 3.280294 2.587468 3.861850 23 H 3.388206 3.845767 3.325811 2.505899 4.291004 16 17 18 19 20 16 H 0.000000 17 H 2.458999 0.000000 18 C 3.491080 2.219459 0.000000 19 H 3.862386 2.587420 1.098798 0.000000 20 H 4.290894 2.505971 1.098318 1.746810 0.000000 21 C 4.008737 3.542113 1.558226 2.181285 2.204568 22 H 4.537718 4.223396 2.181298 2.278670 2.897540 23 H 4.925097 4.212939 2.204547 2.897107 2.344830 21 22 23 21 C 0.000000 22 H 1.098791 0.000000 23 H 1.098314 1.746836 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753229 -0.691016 -0.919470 2 1 0 0.432900 -1.342189 -1.720425 3 6 0 0.753103 0.691295 -0.919043 4 1 0 0.433120 1.342668 -1.719997 5 8 0 1.827000 1.149481 -0.165622 6 8 0 1.826790 -1.149600 -0.165994 7 6 0 2.507148 -0.000168 0.327057 8 1 0 2.487840 -0.000397 1.423943 9 1 0 3.547205 -0.000202 -0.033767 10 6 0 -1.091478 1.366455 0.294071 11 6 0 -0.795171 0.705259 1.472430 12 6 0 -0.795631 -0.706231 1.472001 13 6 0 -1.092478 -1.366616 0.293380 14 1 0 -0.951632 2.445163 0.244117 15 1 0 -0.348202 1.245115 2.303901 16 1 0 -0.349024 -1.246864 2.303167 17 1 0 -0.953091 -2.445349 0.242726 18 6 0 -2.083376 -0.778598 -0.690224 19 1 0 -3.085730 -1.138785 -0.420211 20 1 0 -1.895729 -1.171479 -1.698557 21 6 0 -2.083147 0.779628 -0.689511 22 1 0 -3.085208 1.139884 -0.418527 23 1 0 -1.895967 1.173350 -1.697598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294201 1.0021270 0.9342768 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 648.8475794138 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 -0.000115 0.002194 0.000043 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) = -500.490276969 A.U. after 12 cycles NFock= 12 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 0.000075759 0.000198040 -0.000077724 2 1 -0.000045329 -0.000071709 0.000101612 3 6 0.000109750 -0.000197776 -0.000097986 4 1 -0.000051327 0.000073187 0.000108020 5 8 -0.000065274 -0.000157377 0.000188502 6 8 -0.000044993 0.000160343 0.000188117 7 6 0.000012215 -0.000004734 0.000306106 8 1 0.000162706 0.000000201 -0.000376644 9 1 -0.000007724 -0.000000463 -0.000181006 10 6 -0.000059773 0.000020853 0.000099749 11 6 -0.000114656 0.000069491 -0.000106285 12 6 -0.000113199 -0.000063677 -0.000091279 13 6 -0.000047102 -0.000025595 0.000081116 14 1 0.000004979 -0.000013435 -0.000036090 15 1 0.000006254 0.000015960 -0.000026773 16 1 0.000004884 -0.000015948 -0.000026574 17 1 0.000000148 0.000012075 -0.000032932 18 6 0.000063524 0.000080145 -0.000035446 19 1 0.000042547 0.000015443 0.000015979 20 1 -0.000024524 0.000015080 0.000009780 21 6 0.000074835 -0.000079421 -0.000036775 22 1 0.000041348 -0.000015377 0.000016975 23 1 -0.000025048 -0.000015306 0.000009560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376644 RMS 0.000099685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371518 RMS 0.000069730 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 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25510 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29950 0.30414 0.31515 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D10 1 0.56193 0.56178 -0.17445 0.17431 0.15277 D23 R2 D61 D44 D70 1 -0.15271 -0.12458 0.11760 -0.11758 -0.11188 RFO step: Lambda0=2.233436474D-07 Lambda=-1.56961180D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03955393 RMS(Int)= 0.00176897 Iteration 2 RMS(Cart)= 0.00213337 RMS(Int)= 0.00050155 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00050155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04245 -0.00002 0.00000 0.00069 0.00069 2.04314 R2 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R3 2.62567 0.00006 0.00000 0.00083 0.00089 2.62656 R4 4.36444 0.00002 0.00000 -0.00955 -0.00958 4.35486 R5 2.04248 -0.00002 0.00000 0.00042 0.00042 2.04290 R6 2.62586 0.00004 0.00000 -0.00077 -0.00076 2.62510 R7 4.36276 0.00002 0.00000 0.00350 0.00346 4.36622 R8 2.69047 -0.00011 0.00000 -0.00227 -0.00237 2.68810 R9 2.69057 -0.00012 0.00000 -0.00318 -0.00325 2.68733 R10 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R11 2.08034 0.00006 0.00000 0.00403 0.00403 2.08437 R12 2.61405 -0.00015 0.00000 -0.00038 -0.00046 2.61359 R13 2.05769 -0.00001 0.00000 0.00007 0.00007 2.05775 R14 2.86292 -0.00005 0.00000 -0.00038 -0.00027 2.86265 R15 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R16 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R17 2.61396 -0.00014 0.00000 0.00037 0.00029 2.61425 R18 2.05501 -0.00001 0.00000 -0.00037 -0.00037 2.05464 R19 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R20 2.86287 -0.00005 0.00000 0.00011 0.00022 2.86309 R21 2.07643 -0.00004 0.00000 -0.00023 -0.00023 2.07620 R22 2.07552 -0.00002 0.00000 0.00005 0.00005 2.07557 R23 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R24 2.07641 -0.00004 0.00000 -0.00012 -0.00012 2.07630 R25 2.07551 -0.00002 0.00000 0.00012 0.00012 2.07563 A1 2.21766 0.00008 0.00000 -0.00033 -0.00009 2.21757 A2 2.01753 -0.00004 0.00000 0.00344 0.00392 2.02144 A3 1.54687 -0.00014 0.00000 0.00123 0.00112 1.54799 A4 1.90705 -0.00006 0.00000 -0.00126 -0.00214 1.90491 A5 1.86741 0.00000 0.00000 0.00175 0.00176 1.86917 A6 1.80920 0.00018 0.00000 -0.00670 -0.00616 1.80304 A7 2.21737 0.00009 0.00000 0.00203 0.00226 2.21963 A8 1.90693 -0.00005 0.00000 -0.00018 -0.00110 1.90582 A9 1.86783 0.00000 0.00000 -0.00155 -0.00152 1.86631 A10 2.01738 -0.00004 0.00000 0.00470 0.00516 2.02254 A11 1.54740 -0.00014 0.00000 -0.00319 -0.00329 1.54411 A12 1.80919 0.00017 0.00000 -0.00700 -0.00647 1.80273 A13 1.86562 0.00011 0.00000 0.00161 -0.00190 1.86372 A14 1.86560 0.00010 0.00000 0.00177 -0.00163 1.86398 A15 1.87945 -0.00010 0.00000 0.00053 -0.00219 1.87726 A16 1.91533 0.00006 0.00000 -0.00243 -0.00172 1.91360 A17 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A18 1.91523 0.00006 0.00000 -0.00156 -0.00085 1.91438 A19 1.91551 -0.00001 0.00000 0.00210 0.00274 1.91825 A20 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A21 1.70791 0.00006 0.00000 -0.00450 -0.00438 1.70353 A22 1.73452 0.00000 0.00000 0.00179 0.00182 1.73634 A23 1.63942 -0.00007 0.00000 0.00079 0.00063 1.64004 A24 2.07726 0.00002 0.00000 0.00012 0.00001 2.07727 A25 2.10379 -0.00002 0.00000 0.00148 0.00144 2.10523 A26 2.02418 0.00000 0.00000 -0.00072 -0.00057 2.02361 A27 2.06878 0.00001 0.00000 0.00025 0.00033 2.06912 A28 2.09679 -0.00003 0.00000 0.00021 0.00017 2.09696 A29 2.09071 0.00002 0.00000 0.00037 0.00031 2.09102 A30 2.06888 0.00000 0.00000 -0.00057 -0.00049 2.06839 A31 2.09069 0.00002 0.00000 0.00058 0.00052 2.09121 A32 2.09675 -0.00003 0.00000 0.00057 0.00053 2.09728 A33 1.70752 0.00006 0.00000 -0.00147 -0.00135 1.70618 A34 1.73460 0.00000 0.00000 0.00161 0.00164 1.73623 A35 1.63906 -0.00007 0.00000 0.00358 0.00341 1.64248 A36 2.07731 0.00002 0.00000 -0.00030 -0.00040 2.07691 A37 2.10398 -0.00002 0.00000 -0.00010 -0.00014 2.10384 A38 2.02422 0.00000 0.00000 -0.00111 -0.00097 2.02326 A39 1.88587 -0.00002 0.00000 -0.00022 -0.00021 1.88566 A40 1.92354 0.00002 0.00000 -0.00016 -0.00014 1.92340 A41 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96894 A42 1.83817 0.00001 0.00000 0.00013 0.00012 1.83829 A43 1.90479 0.00000 0.00000 0.00042 0.00041 1.90520 A44 1.93704 -0.00001 0.00000 -0.00016 -0.00012 1.93692 A45 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A46 1.88582 -0.00003 0.00000 0.00029 0.00030 1.88612 A47 1.92355 0.00002 0.00000 -0.00026 -0.00024 1.92331 A48 1.90482 0.00000 0.00000 0.00020 0.00019 1.90501 A49 1.93701 -0.00001 0.00000 0.00005 0.00009 1.93710 A50 1.83822 0.00001 0.00000 -0.00031 -0.00032 1.83791 D1 -0.00067 0.00000 0.00000 0.00563 0.00563 0.00496 D2 -2.56307 0.00003 0.00000 -0.00793 -0.00774 -2.57081 D3 1.77188 -0.00014 0.00000 0.00103 0.00101 1.77288 D4 2.56279 -0.00003 0.00000 0.01016 0.00996 2.57275 D5 0.00040 0.00000 0.00000 -0.00340 -0.00341 -0.00301 D6 -1.94784 -0.00018 0.00000 0.00556 0.00533 -1.94251 D7 -1.77230 0.00015 0.00000 0.00269 0.00271 -1.76959 D8 1.94849 0.00018 0.00000 -0.01088 -0.01066 1.93783 D9 0.00025 0.00000 0.00000 -0.00192 -0.00192 -0.00166 D10 2.64595 -0.00005 0.00000 -0.08092 -0.08101 2.56494 D11 0.00901 -0.00006 0.00000 -0.08370 -0.08361 -0.07459 D12 -1.97721 -0.00013 0.00000 -0.08189 -0.08173 -2.05894 D13 3.04679 -0.00001 0.00000 -0.00034 -0.00041 3.04638 D14 0.93021 -0.00004 0.00000 -0.00004 -0.00004 0.93017 D15 -1.11445 -0.00003 0.00000 0.00004 -0.00008 -1.11453 D16 -0.99294 0.00003 0.00000 0.00014 0.00030 -0.99265 D17 -3.10952 0.00000 0.00000 0.00044 0.00066 -3.10886 D18 1.12900 0.00001 0.00000 0.00052 0.00063 1.12963 D19 1.02161 0.00005 0.00000 -0.00360 -0.00417 1.01744 D20 -1.09497 0.00001 0.00000 -0.00330 -0.00380 -1.09877 D21 -3.13963 0.00002 0.00000 -0.00322 -0.00384 3.13972 D22 -0.00964 0.00007 0.00000 0.08908 0.08897 0.07933 D23 -2.64559 0.00005 0.00000 0.07800 0.07806 -2.56752 D24 1.97700 0.00013 0.00000 0.08382 0.08364 2.06064 D25 0.99251 -0.00003 0.00000 0.00314 0.00298 0.99549 D26 3.10913 0.00000 0.00000 0.00248 0.00225 3.11138 D27 -1.12938 -0.00001 0.00000 0.00221 0.00210 -1.12728 D28 -3.04723 0.00001 0.00000 0.00378 0.00385 -3.04339 D29 -0.93062 0.00004 0.00000 0.00313 0.00312 -0.92750 D30 1.11406 0.00003 0.00000 0.00285 0.00297 1.11703 D31 -1.02207 -0.00005 0.00000 0.00717 0.00776 -1.01432 D32 1.09454 -0.00002 0.00000 0.00651 0.00703 1.10157 D33 3.13922 -0.00003 0.00000 0.00624 0.00688 -3.13708 D34 0.01504 -0.00011 0.00000 -0.13924 -0.13915 -0.12411 D35 -2.06894 -0.00016 0.00000 -0.13629 -0.13587 -2.20480 D36 2.09947 -0.00019 0.00000 -0.13523 -0.13561 1.96386 D37 -0.01481 0.00010 0.00000 0.13722 0.13713 0.12232 D38 2.06923 0.00016 0.00000 0.13372 0.13329 2.20252 D39 -2.09924 0.00019 0.00000 0.13323 0.13361 -1.96562 D40 -1.14732 0.00004 0.00000 -0.00152 -0.00137 -1.14870 D41 1.74670 0.00003 0.00000 0.00232 0.00241 1.74911 D42 -2.98601 0.00000 0.00000 -0.00091 -0.00085 -2.98686 D43 -0.09198 -0.00001 0.00000 0.00292 0.00293 -0.08905 D44 0.58595 0.00000 0.00000 -0.00302 -0.00301 0.58293 D45 -2.80321 -0.00002 0.00000 0.00081 0.00077 -2.80244 D46 1.21636 0.00003 0.00000 0.00039 0.00046 1.21682 D47 -2.95950 0.00002 0.00000 0.00085 0.00088 -2.95862 D48 -0.95951 0.00002 0.00000 0.00051 0.00055 -0.95897 D49 -0.55540 0.00000 0.00000 0.00492 0.00495 -0.55045 D50 1.55193 -0.00001 0.00000 0.00538 0.00537 1.55730 D51 -2.73127 -0.00001 0.00000 0.00504 0.00504 -2.72623 D52 3.00408 -0.00001 0.00000 0.00269 0.00273 3.00681 D53 -1.17178 -0.00002 0.00000 0.00315 0.00315 -1.16862 D54 0.82821 -0.00002 0.00000 0.00281 0.00282 0.83103 D55 -0.00011 0.00000 0.00000 0.00109 0.00109 0.00098 D56 2.89493 -0.00002 0.00000 0.00378 0.00373 2.89866 D57 -2.89503 0.00002 0.00000 -0.00271 -0.00266 -2.89768 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 1.14718 -0.00004 0.00000 0.00230 0.00216 1.14935 D60 2.98574 0.00000 0.00000 0.00321 0.00315 2.98889 D61 -0.58548 0.00000 0.00000 -0.00100 -0.00101 -0.58649 D62 -1.74698 -0.00003 0.00000 -0.00039 -0.00048 -1.74746 D63 0.09157 0.00001 0.00000 0.00052 0.00051 0.09209 D64 2.80354 0.00002 0.00000 -0.00369 -0.00365 2.79989 D65 2.95913 -0.00001 0.00000 0.00231 0.00228 2.96141 D66 0.95918 -0.00002 0.00000 0.00236 0.00232 0.96150 D67 -1.21673 -0.00003 0.00000 0.00269 0.00262 -1.21410 D68 -1.55293 0.00001 0.00000 0.00277 0.00277 -1.55016 D69 2.73031 0.00001 0.00000 0.00281 0.00281 2.73312 D70 0.55440 0.00000 0.00000 0.00314 0.00311 0.55752 D71 1.17150 0.00002 0.00000 -0.00114 -0.00114 1.17035 D72 -0.82845 0.00002 0.00000 -0.00110 -0.00110 -0.82955 D73 -3.00436 0.00001 0.00000 -0.00077 -0.00080 -3.00516 D74 0.00059 0.00000 0.00000 -0.00472 -0.00472 -0.00413 D75 -2.09585 0.00002 0.00000 -0.00524 -0.00522 -2.10107 D76 2.16909 0.00003 0.00000 -0.00501 -0.00500 2.16410 D77 2.09708 -0.00002 0.00000 -0.00471 -0.00473 2.09235 D78 0.00064 0.00000 0.00000 -0.00522 -0.00522 -0.00458 D79 -2.01760 0.00000 0.00000 -0.00500 -0.00500 -2.02260 D80 -2.16793 -0.00003 0.00000 -0.00439 -0.00441 -2.17233 D81 2.01882 0.00000 0.00000 -0.00491 -0.00490 2.01392 D82 0.00058 0.00000 0.00000 -0.00468 -0.00468 -0.00410 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301604 0.001800 NO RMS Displacement 0.039439 0.001200 NO Predicted change in Energy=-9.045425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711271 -0.690668 -0.910234 2 1 0 0.367333 -1.341266 -1.702311 3 6 0 0.713682 0.691631 -0.909640 4 1 0 0.368680 1.345804 -1.698126 5 8 0 1.803546 1.146159 -0.177988 6 8 0 1.802699 -1.148680 -0.181620 7 6 0 2.554291 -0.002388 0.197082 8 1 0 2.708093 -0.003731 1.281949 9 1 0 3.526641 -0.001972 -0.323634 10 6 0 -1.096010 1.367125 0.358092 11 6 0 -0.759037 0.705786 1.525105 12 6 0 -0.757639 -0.705510 1.524333 13 6 0 -1.092376 -1.365519 0.355513 14 1 0 -0.960027 2.446177 0.304298 15 1 0 -0.287982 1.246275 2.342534 16 1 0 -0.285573 -1.246120 2.341063 17 1 0 -0.956078 -2.444512 0.300953 18 6 0 -2.116882 -0.778464 -0.593820 19 1 0 -3.109019 -1.138723 -0.288917 20 1 0 -1.963986 -1.172247 -1.607681 21 6 0 -2.116621 0.779448 -0.594674 22 1 0 -3.110137 1.140186 -0.294681 23 1 0 -1.959440 1.172269 -1.608289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 C 1.382301 2.209289 0.000000 4 H 2.210285 2.687074 1.081054 0.000000 5 O 2.259022 3.251700 1.389142 2.099885 0.000000 6 O 1.389916 2.099968 2.258919 3.252483 2.294842 7 C 2.257564 3.191093 2.257064 3.191603 1.422482 8 H 3.043820 4.021687 3.043725 4.021808 2.066850 9 H 2.957145 3.698065 2.955880 3.698438 2.075686 10 C 3.018182 3.704324 2.310502 2.524640 2.956963 11 C 3.169032 3.984388 2.845538 3.474276 3.108261 12 C 2.843419 3.475770 3.168756 3.982553 3.589742 13 C 2.304492 2.523089 3.015679 3.701809 3.870338 14 H 3.756078 4.486992 2.711712 2.643102 3.091923 15 H 3.915450 4.846192 3.447839 4.094880 3.276819 16 H 3.445744 4.096854 3.914136 4.843673 4.053768 17 H 2.706103 2.642278 3.753535 4.485287 4.553881 18 C 2.847152 2.777917 3.205154 3.451091 4.387123 19 H 3.896332 3.758155 4.283519 4.500349 5.419067 20 H 2.806305 2.339352 3.336346 3.433670 4.649013 21 C 3.202778 3.448813 2.849127 2.777605 3.959269 22 H 4.281833 4.497980 3.898842 3.756875 4.915073 23 H 3.330242 3.426452 2.804407 2.336306 4.025730 6 7 8 9 10 6 O 0.000000 7 C 1.422072 0.000000 8 H 2.067046 1.095716 0.000000 9 H 2.075351 1.103001 1.802199 0.000000 10 C 3.875961 3.902074 4.147765 4.869094 0.000000 11 C 3.593668 3.639134 3.547327 4.720783 1.383055 12 C 3.108377 3.636599 3.544368 4.718581 2.402172 13 C 2.952455 3.896332 4.142018 4.863725 2.732647 14 H 4.559800 4.284554 4.518070 5.149556 1.088917 15 H 4.059324 3.773677 3.415234 4.818498 2.146048 16 H 3.276325 3.769396 3.409881 4.814716 3.379058 17 H 3.085921 4.277551 4.510644 5.143042 3.814632 18 C 3.958546 4.800799 5.234415 5.703095 2.559661 19 H 4.912900 5.796596 6.131445 6.732414 3.278734 20 H 4.027669 5.004054 5.616378 5.758932 3.326568 21 C 4.387409 4.801620 5.235737 5.703550 1.514851 22 H 5.421038 5.799401 6.135643 6.734403 2.129395 23 H 4.644984 5.001294 5.614473 5.755542 2.156416 11 12 13 14 15 11 C 0.000000 12 C 1.411298 0.000000 13 C 2.401950 1.383401 0.000000 14 H 2.135353 3.385644 3.814337 0.000000 15 H 1.087294 2.167832 3.378870 2.458824 0.000000 16 H 2.167924 1.087269 2.146530 4.270405 2.492396 17 H 3.385521 2.135454 1.088936 4.890692 4.270399 18 C 2.921743 2.517823 1.515084 3.541643 4.008317 19 H 3.495041 3.000756 2.129220 4.221561 4.535526 20 H 3.846201 3.388602 2.156662 4.213857 4.925691 21 C 2.518318 2.922691 2.559847 2.218974 3.491280 22 H 3.004663 3.499951 3.282175 2.585993 3.864029 23 H 3.387733 3.844958 3.323957 2.505924 4.290483 16 17 18 19 20 16 H 0.000000 17 H 2.459221 0.000000 18 C 3.490835 2.218964 0.000000 19 H 3.860075 2.586154 1.098676 0.000000 20 H 4.291282 2.505478 1.098343 1.746815 0.000000 21 C 4.009266 3.541599 1.557912 2.181220 2.204222 22 H 4.540900 4.224313 2.181114 2.278917 2.895683 23 H 4.924207 4.211063 2.204381 2.898786 2.344521 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098376 1.746625 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755562 -0.692016 -0.902058 2 1 0 0.444171 -1.344940 -1.705604 3 6 0 0.756513 0.690282 -0.904809 4 1 0 0.442562 1.342132 -1.708055 5 8 0 1.815850 1.147836 -0.131398 6 8 0 1.817530 -1.147005 -0.129351 7 6 0 2.552226 0.001063 0.276177 8 1 0 2.662629 0.002547 1.366315 9 1 0 3.544574 0.001311 -0.205337 10 6 0 -1.103012 1.366816 0.288042 11 6 0 -0.812175 0.708716 1.469210 12 6 0 -0.809283 -0.702576 1.472006 13 6 0 -1.096441 -1.365820 0.292410 14 1 0 -0.966111 2.445888 0.237030 15 1 0 -0.374666 1.251736 2.303431 16 1 0 -0.369613 -1.240650 2.308259 17 1 0 -0.956955 -2.444788 0.246014 18 6 0 -2.082869 -0.782252 -0.698493 19 1 0 -3.086006 -1.142892 -0.432513 20 1 0 -1.889241 -1.178339 -1.704465 21 6 0 -2.084191 0.775652 -0.703212 22 1 0 -3.089258 1.135994 -0.443988 23 1 0 -1.887108 1.166173 -1.710725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399928 0.9974983 0.9283989 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 648.5648535992 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= 0.999999 0.001133 0.000518 -0.000436 Ang= 0.15 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) = -500.490424337 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000033373 -0.000046593 -0.000665619 2 1 -0.000217435 0.000010386 0.000105485 3 6 -0.000280796 0.000039829 -0.000518618 4 1 -0.000172321 -0.000023847 0.000058645 5 8 0.000297712 0.000447169 0.000786240 6 8 0.000069747 -0.000494307 0.000793687 7 6 0.000053193 0.000057445 0.000167919 8 1 -0.000089282 -0.000008606 -0.000217831 9 1 -0.000222831 0.000010471 -0.000314734 10 6 0.000036868 0.000072725 0.000078770 11 6 -0.000117407 0.000169164 -0.000080136 12 6 -0.000098256 -0.000205039 -0.000193974 13 6 -0.000075576 -0.000028328 0.000205042 14 1 0.000013641 -0.000007441 0.000001499 15 1 0.000127051 -0.000003191 -0.000060205 16 1 0.000141846 0.000005557 -0.000063797 17 1 0.000058477 0.000017902 -0.000026764 18 6 0.000254565 0.000065594 -0.000070670 19 1 0.000000527 -0.000023207 0.000035404 20 1 0.000006817 0.000021311 0.000003953 21 6 0.000159460 -0.000079432 -0.000063185 22 1 0.000011098 0.000024457 0.000031418 23 1 0.000009529 -0.000022019 0.000007470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793687 RMS 0.000217869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506728 RMS 0.000107855 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 -0.00009 0.00024 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09505 0.10037 0.10655 0.10964 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32720 0.33947 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D10 1 0.56177 0.56173 0.17477 -0.17477 0.15250 D23 R2 D44 D61 D49 1 -0.15221 -0.12434 -0.11766 0.11762 0.11195 RFO step: Lambda0=5.086714647D-09 Lambda=-4.67966130D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05973770 RMS(Int)= 0.03426458 Iteration 2 RMS(Cart)= 0.04655081 RMS(Int)= 0.00483434 Iteration 3 RMS(Cart)= 0.00300302 RMS(Int)= 0.00403774 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00403774 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00403774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 -0.00001 0.00000 0.00022 0.00022 2.04336 R2 2.61217 0.00021 0.00000 0.00175 0.00122 2.61339 R3 2.62656 0.00038 0.00000 0.00059 0.00034 2.62691 R4 4.35486 -0.00028 0.00000 0.02896 0.02848 4.38333 R5 2.04290 0.00000 0.00000 0.00242 0.00242 2.04531 R6 2.62510 0.00051 0.00000 0.01388 0.01469 2.63978 R7 4.36622 -0.00028 0.00000 -0.07032 -0.07066 4.29555 R8 2.68810 0.00003 0.00000 -0.00886 -0.00913 2.67897 R9 2.68733 0.00011 0.00000 -0.00131 -0.00244 2.68488 R10 2.07060 -0.00023 0.00000 -0.00733 -0.00733 2.06328 R11 2.08437 -0.00005 0.00000 0.00963 0.00963 2.09400 R12 2.61359 -0.00012 0.00000 0.00180 0.00133 2.61492 R13 2.05775 -0.00001 0.00000 0.00032 0.00032 2.05808 R14 2.86265 -0.00008 0.00000 0.00119 0.00212 2.86478 R15 2.66697 0.00019 0.00000 -0.00040 -0.00135 2.66561 R16 2.05469 0.00001 0.00000 -0.00109 -0.00109 2.05360 R17 2.61425 -0.00020 0.00000 -0.00422 -0.00467 2.60958 R18 2.05464 0.00001 0.00000 -0.00064 -0.00064 2.05400 R19 2.05779 -0.00001 0.00000 -0.00005 -0.00005 2.05774 R20 2.86309 -0.00012 0.00000 -0.00280 -0.00190 2.86119 R21 2.07620 0.00002 0.00000 0.00060 0.00060 2.07679 R22 2.07557 -0.00001 0.00000 0.00039 0.00039 2.07596 R23 2.94403 0.00002 0.00000 -0.00048 0.00188 2.94590 R24 2.07630 0.00001 0.00000 -0.00035 -0.00035 2.07595 R25 2.07563 -0.00001 0.00000 -0.00002 -0.00002 2.07561 A1 2.21757 0.00000 0.00000 0.01312 0.01413 2.23170 A2 2.02144 0.00005 0.00000 0.02371 0.02692 2.04837 A3 1.54799 -0.00003 0.00000 -0.01887 -0.01914 1.52885 A4 1.90491 0.00007 0.00000 -0.00094 -0.00894 1.89597 A5 1.86917 0.00000 0.00000 -0.01179 -0.01140 1.85777 A6 1.80304 -0.00021 0.00000 -0.03364 -0.02922 1.77382 A7 2.21963 -0.00002 0.00000 -0.00525 -0.00393 2.21570 A8 1.90582 0.00004 0.00000 -0.00988 -0.01674 1.88908 A9 1.86631 0.00002 0.00000 0.01382 0.01392 1.88023 A10 2.02254 0.00006 0.00000 0.01375 0.01750 2.04004 A11 1.54411 -0.00001 0.00000 0.01486 0.01435 1.55846 A12 1.80273 -0.00017 0.00000 -0.02840 -0.02350 1.77923 A13 1.86372 -0.00028 0.00000 -0.01793 -0.04382 1.81990 A14 1.86398 -0.00026 0.00000 -0.02032 -0.04834 1.81564 A15 1.87726 0.00041 0.00000 -0.00771 -0.03007 1.84719 A16 1.91360 -0.00014 0.00000 -0.00237 0.00391 1.91751 A17 1.91822 -0.00018 0.00000 0.00576 0.01040 1.92862 A18 1.91438 -0.00014 0.00000 -0.00974 -0.00343 1.91095 A19 1.91825 -0.00017 0.00000 0.00564 0.01035 1.92859 A20 1.92162 0.00022 0.00000 0.00800 0.00767 1.92930 A21 1.70353 -0.00004 0.00000 -0.00030 0.00056 1.70409 A22 1.73634 0.00001 0.00000 0.00125 0.00153 1.73787 A23 1.64004 -0.00005 0.00000 0.01581 0.01456 1.65460 A24 2.07727 0.00001 0.00000 -0.00254 -0.00326 2.07401 A25 2.10523 -0.00001 0.00000 -0.00220 -0.00268 2.10255 A26 2.02361 0.00004 0.00000 -0.00212 -0.00103 2.02258 A27 2.06912 0.00000 0.00000 -0.00322 -0.00260 2.06652 A28 2.09696 -0.00003 0.00000 0.00115 0.00084 2.09781 A29 2.09102 0.00002 0.00000 0.00030 -0.00012 2.09090 A30 2.06839 0.00003 0.00000 0.00303 0.00370 2.07209 A31 2.09121 0.00000 0.00000 -0.00135 -0.00179 2.08941 A32 2.09728 -0.00004 0.00000 -0.00129 -0.00160 2.09568 A33 1.70618 -0.00003 0.00000 -0.02291 -0.02204 1.68414 A34 1.73623 -0.00002 0.00000 0.00031 0.00064 1.73688 A35 1.64248 -0.00005 0.00000 -0.00330 -0.00458 1.63790 A36 2.07691 0.00001 0.00000 0.00096 0.00007 2.07698 A37 2.10384 0.00000 0.00000 0.00869 0.00813 2.11197 A38 2.02326 0.00003 0.00000 0.00157 0.00266 2.02592 A39 1.88566 -0.00004 0.00000 0.00224 0.00238 1.88805 A40 1.92340 0.00000 0.00000 -0.00115 -0.00104 1.92236 A41 1.96894 0.00004 0.00000 0.00000 -0.00043 1.96851 A42 1.83829 0.00002 0.00000 -0.00154 -0.00160 1.83669 A43 1.90520 -0.00001 0.00000 -0.00016 -0.00020 1.90500 A44 1.93692 -0.00001 0.00000 0.00057 0.00086 1.93778 A45 1.96894 0.00002 0.00000 -0.00027 -0.00062 1.96832 A46 1.88612 -0.00003 0.00000 -0.00078 -0.00068 1.88544 A47 1.92331 0.00000 0.00000 -0.00112 -0.00100 1.92231 A48 1.90501 0.00000 0.00000 0.00178 0.00171 1.90671 A49 1.93710 0.00000 0.00000 -0.00096 -0.00069 1.93642 A50 1.83791 0.00001 0.00000 0.00152 0.00147 1.83938 D1 0.00496 -0.00003 0.00000 -0.04603 -0.04594 -0.04099 D2 -2.57081 -0.00021 0.00000 -0.04762 -0.04496 -2.61577 D3 1.77288 -0.00004 0.00000 -0.01705 -0.01688 1.75600 D4 2.57275 0.00021 0.00000 0.02803 0.02572 2.59847 D5 -0.00301 0.00004 0.00000 0.02644 0.02670 0.02368 D6 -1.94251 0.00020 0.00000 0.05701 0.05478 -1.88773 D7 -1.76959 0.00000 0.00000 -0.01710 -0.01717 -1.78676 D8 1.93783 -0.00017 0.00000 -0.01869 -0.01619 1.92164 D9 -0.00166 0.00000 0.00000 0.01188 0.01189 0.01023 D10 2.56494 0.00009 0.00000 -0.19885 -0.19682 2.36812 D11 -0.07459 -0.00010 0.00000 -0.26090 -0.25680 -0.33139 D12 -2.05894 -0.00003 0.00000 -0.23088 -0.22697 -2.28591 D13 3.04638 0.00001 0.00000 -0.01961 -0.01979 3.02659 D14 0.93017 0.00002 0.00000 -0.01433 -0.01405 0.91612 D15 -1.11453 0.00000 0.00000 -0.01524 -0.01587 -1.13040 D16 -0.99265 0.00000 0.00000 -0.01522 -0.01394 -1.00659 D17 -3.10886 0.00001 0.00000 -0.00994 -0.00820 -3.11706 D18 1.12963 -0.00001 0.00000 -0.01085 -0.01002 1.11961 D19 1.01744 -0.00001 0.00000 -0.03624 -0.04081 0.97663 D20 -1.09877 -0.00001 0.00000 -0.03095 -0.03507 -1.13384 D21 3.13972 -0.00003 0.00000 -0.03187 -0.03688 3.10283 D22 0.07933 0.00004 0.00000 0.21928 0.21576 0.29509 D23 -2.56752 -0.00008 0.00000 0.22368 0.22294 -2.34459 D24 2.06064 -0.00001 0.00000 0.21722 0.21393 2.27457 D25 0.99549 -0.00001 0.00000 -0.00520 -0.00651 0.98898 D26 3.11138 0.00000 0.00000 -0.00762 -0.00937 3.10201 D27 -1.12728 0.00002 0.00000 -0.00606 -0.00684 -1.13412 D28 -3.04339 -0.00003 0.00000 -0.00243 -0.00207 -3.04546 D29 -0.92750 -0.00002 0.00000 -0.00485 -0.00493 -0.93243 D30 1.11703 0.00000 0.00000 -0.00329 -0.00240 1.11463 D31 -1.01432 0.00002 0.00000 0.01300 0.01724 -0.99707 D32 1.10157 0.00002 0.00000 0.01058 0.01438 1.11595 D33 -3.13708 0.00005 0.00000 0.01214 0.01691 -3.12017 D34 -0.12411 -0.00013 0.00000 -0.37735 -0.37511 -0.49922 D35 -2.20480 -0.00012 0.00000 -0.35980 -0.35589 -2.56069 D36 1.96386 -0.00020 0.00000 -0.37186 -0.37478 1.58908 D37 0.12232 0.00016 0.00000 0.39300 0.39063 0.51295 D38 2.20252 0.00015 0.00000 0.38016 0.37628 2.57880 D39 -1.96562 0.00023 0.00000 0.38743 0.39026 -1.57536 D40 -1.14870 0.00000 0.00000 -0.00831 -0.00720 -1.15590 D41 1.74911 -0.00004 0.00000 -0.01642 -0.01570 1.73342 D42 -2.98686 0.00001 0.00000 -0.00887 -0.00840 -2.99526 D43 -0.08905 -0.00004 0.00000 -0.01697 -0.01689 -0.10594 D44 0.58293 -0.00008 0.00000 0.00973 0.00977 0.59270 D45 -2.80244 -0.00013 0.00000 0.00163 0.00127 -2.80117 D46 1.21682 0.00000 0.00000 -0.01189 -0.01153 1.20529 D47 -2.95862 -0.00001 0.00000 -0.01037 -0.01025 -2.96887 D48 -0.95897 -0.00001 0.00000 -0.00958 -0.00941 -0.96838 D49 -0.55045 0.00008 0.00000 -0.02089 -0.02066 -0.57111 D50 1.55730 0.00007 0.00000 -0.01937 -0.01938 1.53792 D51 -2.72623 0.00007 0.00000 -0.01858 -0.01854 -2.74477 D52 3.00681 -0.00001 0.00000 -0.00274 -0.00249 3.00432 D53 -1.16862 -0.00002 0.00000 -0.00122 -0.00121 -1.16984 D54 0.83103 -0.00002 0.00000 -0.00043 -0.00037 0.83066 D55 0.00098 -0.00001 0.00000 -0.01042 -0.01041 -0.00943 D56 2.89866 -0.00006 0.00000 -0.00884 -0.00923 2.88943 D57 -2.89768 0.00004 0.00000 -0.00247 -0.00209 -2.89978 D58 0.00000 0.00000 0.00000 -0.00089 -0.00091 -0.00091 D59 1.14935 0.00002 0.00000 0.00458 0.00333 1.15267 D60 2.98889 -0.00002 0.00000 -0.00881 -0.00929 2.97960 D61 -0.58649 0.00010 0.00000 0.02066 0.02068 -0.56581 D62 -1.74746 0.00006 0.00000 0.00300 0.00216 -1.74530 D63 0.09209 0.00002 0.00000 -0.01039 -0.01046 0.08163 D64 2.79989 0.00014 0.00000 0.01908 0.01951 2.81940 D65 2.96141 0.00000 0.00000 -0.00515 -0.00522 2.95619 D66 0.96150 0.00000 0.00000 -0.00396 -0.00409 0.95742 D67 -1.21410 -0.00001 0.00000 -0.00382 -0.00411 -1.21821 D68 -1.55016 -0.00007 0.00000 -0.03247 -0.03252 -1.58268 D69 2.73312 -0.00007 0.00000 -0.03128 -0.03139 2.70173 D70 0.55752 -0.00009 0.00000 -0.03114 -0.03142 0.52610 D71 1.17035 0.00004 0.00000 -0.00408 -0.00406 1.16629 D72 -0.82955 0.00004 0.00000 -0.00289 -0.00293 -0.83248 D73 -3.00516 0.00002 0.00000 -0.00275 -0.00296 -3.00811 D74 -0.00413 0.00001 0.00000 0.02955 0.02952 0.02539 D75 -2.10107 0.00004 0.00000 0.02949 0.02961 -2.07146 D76 2.16410 0.00002 0.00000 0.02713 0.02721 2.19130 D77 2.09235 -0.00003 0.00000 0.03227 0.03211 2.12446 D78 -0.00458 0.00000 0.00000 0.03221 0.03220 0.02762 D79 -2.02260 -0.00001 0.00000 0.02985 0.02980 -1.99280 D80 -2.17233 -0.00002 0.00000 0.03064 0.03054 -2.14179 D81 2.01392 0.00001 0.00000 0.03057 0.03063 2.04455 D82 -0.00410 0.00000 0.00000 0.02822 0.02823 0.02412 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.697545 0.001800 NO RMS Displacement 0.102983 0.001200 NO Predicted change in Energy=-5.142188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734455 -0.690862 -0.819536 2 1 0 0.419090 -1.357033 -1.610721 3 6 0 0.718171 0.691988 -0.817221 4 1 0 0.416113 1.340450 -1.629442 5 8 0 1.763783 1.140121 -0.006519 6 8 0 1.763585 -1.124259 0.008373 7 6 0 2.609783 0.010661 0.128888 8 1 0 3.077218 0.013391 1.115604 9 1 0 3.381077 0.005877 -0.666703 10 6 0 -1.108575 1.360754 0.358691 11 6 0 -0.819017 0.700252 1.539655 12 6 0 -0.829608 -0.710289 1.539533 13 6 0 -1.138672 -1.371510 0.367255 14 1 0 -0.968635 2.439825 0.312501 15 1 0 -0.366484 1.236865 2.369245 16 1 0 -0.383951 -1.252494 2.369488 17 1 0 -1.000931 -2.450535 0.317647 18 6 0 -2.111609 -0.778231 -0.629660 19 1 0 -3.119603 -1.138740 -0.381138 20 1 0 -1.905993 -1.167085 -1.636300 21 6 0 -2.109503 0.780649 -0.621003 22 1 0 -3.108216 1.142566 -0.341018 23 1 0 -1.927049 1.178700 -1.628313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081301 0.000000 3 C 1.382948 2.217561 0.000000 4 H 2.209869 2.697550 1.082334 0.000000 5 O 2.252335 3.258441 1.396913 2.119016 0.000000 6 O 1.390099 2.117384 2.252387 3.251601 2.264428 7 C 2.215512 3.113833 2.222054 3.110025 1.417649 8 H 3.119178 4.046795 3.124325 4.046955 2.062472 9 H 2.741060 3.394416 2.753992 3.391012 2.082784 10 C 2.999019 3.687643 2.273108 2.505546 2.903877 11 C 3.148692 3.961085 2.813873 3.461008 3.042203 12 C 2.830527 3.449873 3.149014 3.974891 3.541183 13 C 2.319560 2.517781 3.018091 3.709297 3.856454 14 H 3.739416 4.476684 2.678904 2.626270 3.042551 15 H 3.885425 4.815139 3.409829 4.075867 3.192437 16 H 3.425806 4.061757 3.892403 4.832692 3.997847 17 H 2.720515 2.632642 3.757484 4.491185 4.543296 18 C 2.853729 2.775235 3.194429 3.446412 4.368872 19 H 3.904684 3.752582 4.274370 4.495101 5.401945 20 H 2.804613 2.332969 3.318626 3.417595 4.631052 21 C 3.208249 3.455866 2.835860 2.776520 3.938167 22 H 4.284456 4.505777 3.882142 3.757670 4.883469 23 H 3.351565 3.454652 2.809261 2.348738 4.031618 6 7 8 9 10 6 O 0.000000 7 C 1.420780 0.000000 8 H 2.060543 1.091839 0.000000 9 H 2.085477 1.108099 1.808039 0.000000 10 C 3.814094 3.962543 4.461969 4.800427 0.000000 11 C 3.513331 3.771269 3.978975 4.794889 1.383757 12 C 3.039815 3.786700 3.995837 4.807311 2.400298 13 C 2.934795 4.002265 4.500188 4.836775 2.732444 14 H 4.501135 4.328929 4.785550 5.079659 1.089087 15 H 3.960533 3.921855 3.863624 4.977603 2.146712 16 H 3.194249 3.946935 3.892863 4.997739 3.376011 17 H 3.081754 4.373828 4.831041 5.119072 3.813030 18 C 3.942582 4.846574 5.531413 5.548495 2.560893 19 H 4.898720 5.865757 6.478289 6.606855 3.292272 20 H 4.021515 4.989509 5.813680 5.501733 3.317505 21 C 4.361834 4.840132 5.523274 5.545163 1.515975 22 H 5.384702 5.847865 6.454174 6.596139 2.129733 23 H 4.647918 5.003490 5.824921 5.520544 2.156671 11 12 13 14 15 11 C 0.000000 12 C 1.410581 0.000000 13 C 2.401853 1.380931 0.000000 14 H 2.134106 3.383513 3.815520 0.000000 15 H 1.086720 2.166637 3.377552 2.457620 0.000000 16 H 2.165900 1.086932 2.143060 4.266881 2.489420 17 H 3.384355 2.133264 1.088911 4.890470 4.267142 18 C 2.926198 2.520623 1.514076 3.542590 4.012419 19 H 3.516253 3.019375 2.130343 4.232485 4.559361 20 H 3.841244 3.384255 2.155181 4.205505 4.918684 21 C 2.517987 2.920435 2.559483 2.219432 3.491108 22 H 2.995497 3.487348 3.271289 2.586073 3.856360 23 H 3.390083 3.848104 3.332777 2.505145 4.291761 16 17 18 19 20 16 H 0.000000 17 H 2.454796 0.000000 18 C 3.493510 2.219818 0.000000 19 H 3.881066 2.588026 1.098991 0.000000 20 H 4.286052 2.506848 1.098549 1.746163 0.000000 21 C 4.006773 3.542674 1.558905 2.182175 2.205881 22 H 4.528220 4.217210 2.183118 2.281687 2.908193 23 H 4.926892 4.220877 2.204757 2.889318 2.345894 21 22 23 21 C 0.000000 22 H 1.098546 0.000000 23 H 1.098366 1.747451 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768158 -0.684596 -0.872421 2 1 0 0.465584 -1.337831 -1.679232 3 6 0 0.760360 0.698170 -0.851352 4 1 0 0.479648 1.359619 -1.660754 5 8 0 1.791242 1.128407 -0.012576 6 8 0 1.776756 -1.135916 -0.028967 7 6 0 2.627186 -0.008242 0.125105 8 1 0 3.073541 -0.022029 1.121443 9 1 0 3.415179 -0.007127 -0.653964 10 6 0 -1.086817 1.362580 0.294735 11 6 0 -0.826518 0.684129 1.472330 12 6 0 -0.845807 -0.726181 1.452502 13 6 0 -1.133946 -1.369295 0.264921 14 1 0 -0.939272 2.441255 0.266426 15 1 0 -0.388427 1.206410 2.318651 16 1 0 -0.421254 -1.282554 2.284142 17 1 0 -1.001842 -2.448408 0.203342 18 6 0 -2.081785 -0.756162 -0.744086 19 1 0 -3.097041 -1.113516 -0.521970 20 1 0 -1.857212 -1.132532 -1.751420 21 6 0 -2.070246 0.802408 -0.713856 22 1 0 -3.072435 1.166907 -0.450113 23 1 0 -1.863961 1.213012 -1.711482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9704642 0.9967424 0.9245719 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 649.6821114860 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= 0.999963 -0.007903 0.000985 0.003146 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) = -500.489840110 A.U. after 14 cycles NFock= 14 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 -0.004562790 -0.001628469 -0.000085522 2 1 0.000202195 0.000045169 -0.000233456 3 6 -0.000988603 0.001730894 -0.001019511 4 1 -0.000132376 0.000111202 0.000122500 5 8 0.003518257 0.002203643 -0.001706652 6 8 0.006255264 -0.001879504 -0.001895540 7 6 -0.001607234 -0.000564331 0.003472624 8 1 -0.000729434 0.000273670 0.000716495 9 1 -0.002330615 -0.000201814 0.000329417 10 6 -0.000377901 0.000057148 0.000209875 11 6 -0.000125174 0.000254955 -0.000123759 12 6 -0.000347067 0.000022909 0.000905727 13 6 0.000521571 -0.000424471 -0.000782178 14 1 0.000069404 -0.000060007 -0.000194644 15 1 0.000204635 -0.000020905 -0.000055224 16 1 0.000076695 0.000000172 -0.000023550 17 1 -0.000314749 -0.000026756 0.000013865 18 6 -0.000209255 0.000528330 -0.000001911 19 1 0.000152964 0.000006949 0.000072254 20 1 0.000056880 0.000132258 0.000114191 21 6 0.000602252 -0.000408853 -0.000019942 22 1 0.000062073 -0.000028835 0.000111454 23 1 0.000003008 -0.000123353 0.000073488 ------------------------------------------------------------------- Cartesian Forces: Max 0.006255264 RMS 0.001319525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265608 RMS 0.000599699 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 0.00023 0.00185 0.00298 0.00415 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02368 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04639 0.05187 Eigenvalues --- 0.05189 0.05472 0.07197 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09355 Eigenvalues --- 0.09511 0.09995 0.10655 0.10955 0.11802 Eigenvalues --- 0.11869 0.12540 0.14556 0.18543 0.18958 Eigenvalues --- 0.22655 0.25173 0.25515 0.25887 0.28305 Eigenvalues --- 0.28655 0.29879 0.30407 0.31509 0.31771 Eigenvalues --- 0.31910 0.32732 0.33951 0.35262 0.35271 Eigenvalues --- 0.35972 0.36063 0.36903 0.38791 0.39040 Eigenvalues --- 0.41428 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.56321 0.56054 -0.17536 0.17436 -0.15642 D10 R2 D61 D44 D49 1 0.15448 -0.12351 0.11776 -0.11772 0.11204 RFO step: Lambda0=1.178257201D-05 Lambda=-1.89095247D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537517 RMS(Int)= 0.00370425 Iteration 2 RMS(Cart)= 0.00443302 RMS(Int)= 0.00123452 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00123451 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04336 0.00008 0.00000 -0.00006 -0.00006 2.04331 R2 2.61339 0.00218 0.00000 0.00159 0.00140 2.61479 R3 2.62691 0.00327 0.00000 0.00759 0.00744 2.63435 R4 4.38333 -0.00022 0.00000 -0.01985 -0.02000 4.36333 R5 2.04531 0.00001 0.00000 -0.00156 -0.00156 2.04376 R6 2.63978 0.00172 0.00000 -0.00508 -0.00480 2.63499 R7 4.29555 -0.00026 0.00000 0.04628 0.04620 4.34175 R8 2.67897 0.00002 0.00000 0.00619 0.00620 2.68517 R9 2.68488 -0.00081 0.00000 -0.00033 -0.00067 2.68422 R10 2.06328 0.00034 0.00000 0.00361 0.00361 2.06689 R11 2.09400 -0.00186 0.00000 -0.00771 -0.00771 2.08629 R12 2.61492 0.00013 0.00000 -0.00154 -0.00172 2.61320 R13 2.05808 -0.00004 0.00000 -0.00037 -0.00037 2.05770 R14 2.86478 -0.00033 0.00000 -0.00286 -0.00256 2.86222 R15 2.66561 0.00053 0.00000 0.00273 0.00238 2.66800 R16 2.05360 0.00003 0.00000 0.00064 0.00064 2.05424 R17 2.60958 0.00083 0.00000 0.00326 0.00311 2.61269 R18 2.05400 0.00001 0.00000 0.00029 0.00029 2.05429 R19 2.05774 -0.00001 0.00000 -0.00002 -0.00002 2.05772 R20 2.86119 -0.00005 0.00000 0.00041 0.00068 2.86186 R21 2.07679 -0.00013 0.00000 -0.00050 -0.00050 2.07629 R22 2.07596 -0.00014 0.00000 -0.00037 -0.00037 2.07559 R23 2.94590 -0.00025 0.00000 -0.00352 -0.00278 2.94312 R24 2.07595 -0.00004 0.00000 0.00034 0.00034 2.07629 R25 2.07561 -0.00011 0.00000 -0.00031 -0.00031 2.07530 A1 2.23170 -0.00026 0.00000 -0.00896 -0.00867 2.22302 A2 2.04837 0.00019 0.00000 -0.01709 -0.01605 2.03231 A3 1.52885 0.00037 0.00000 0.01331 0.01322 1.54207 A4 1.89597 -0.00031 0.00000 0.00774 0.00522 1.90119 A5 1.85777 -0.00005 0.00000 0.00809 0.00824 1.86601 A6 1.77382 0.00051 0.00000 0.01419 0.01540 1.78922 A7 2.21570 -0.00018 0.00000 0.00326 0.00368 2.21938 A8 1.88908 0.00013 0.00000 0.01434 0.01222 1.90130 A9 1.88023 -0.00020 0.00000 -0.00985 -0.00984 1.87039 A10 2.04004 0.00000 0.00000 -0.00987 -0.00881 2.03122 A11 1.55846 0.00026 0.00000 -0.00860 -0.00882 1.54964 A12 1.77923 0.00002 0.00000 0.00397 0.00555 1.78478 A13 1.81990 -0.00049 0.00000 0.03525 0.02736 1.84726 A14 1.81564 -0.00059 0.00000 0.04080 0.03197 1.84760 A15 1.84719 0.00243 0.00000 0.03224 0.02551 1.87270 A16 1.91751 -0.00026 0.00000 -0.00491 -0.00332 1.91419 A17 1.92862 -0.00160 0.00000 -0.01556 -0.01393 1.91470 A18 1.91095 0.00003 0.00000 0.00270 0.00435 1.91531 A19 1.92859 -0.00180 0.00000 -0.01664 -0.01497 1.91362 A20 1.92930 0.00124 0.00000 0.00324 0.00308 1.93237 A21 1.70409 0.00022 0.00000 -0.00314 -0.00285 1.70125 A22 1.73787 -0.00018 0.00000 -0.00298 -0.00291 1.73497 A23 1.65460 -0.00013 0.00000 -0.00718 -0.00757 1.64703 A24 2.07401 0.00012 0.00000 0.00355 0.00330 2.07732 A25 2.10255 -0.00021 0.00000 0.00148 0.00132 2.10387 A26 2.02258 0.00012 0.00000 0.00067 0.00099 2.02357 A27 2.06652 0.00014 0.00000 0.00182 0.00201 2.06853 A28 2.09781 -0.00007 0.00000 -0.00069 -0.00079 2.09702 A29 2.09090 -0.00007 0.00000 -0.00072 -0.00085 2.09005 A30 2.07209 -0.00012 0.00000 -0.00258 -0.00236 2.06973 A31 2.08941 0.00008 0.00000 0.00081 0.00066 2.09008 A32 2.09568 0.00004 0.00000 0.00055 0.00044 2.09612 A33 1.68414 0.00017 0.00000 0.01145 0.01172 1.69586 A34 1.73688 0.00005 0.00000 0.00036 0.00046 1.73734 A35 1.63790 -0.00013 0.00000 0.00156 0.00115 1.63905 A36 2.07698 0.00014 0.00000 0.00127 0.00097 2.07794 A37 2.11197 -0.00032 0.00000 -0.00377 -0.00392 2.10805 A38 2.02592 0.00014 0.00000 -0.00290 -0.00255 2.02337 A39 1.88805 -0.00011 0.00000 -0.00140 -0.00136 1.88668 A40 1.92236 -0.00004 0.00000 -0.00029 -0.00025 1.92211 A41 1.96851 0.00017 0.00000 0.00107 0.00095 1.96946 A42 1.83669 0.00008 0.00000 0.00103 0.00101 1.83771 A43 1.90500 -0.00004 0.00000 0.00059 0.00057 1.90557 A44 1.93778 -0.00007 0.00000 -0.00101 -0.00092 1.93686 A45 1.96832 0.00036 0.00000 0.00140 0.00132 1.96964 A46 1.88544 -0.00018 0.00000 -0.00106 -0.00103 1.88440 A47 1.92231 -0.00005 0.00000 0.00128 0.00131 1.92361 A48 1.90671 -0.00013 0.00000 -0.00117 -0.00121 1.90550 A49 1.93642 -0.00013 0.00000 -0.00013 -0.00005 1.93636 A50 1.83938 0.00010 0.00000 -0.00051 -0.00052 1.83885 D1 -0.04099 0.00028 0.00000 0.03406 0.03413 -0.00686 D2 -2.61577 0.00035 0.00000 0.02231 0.02309 -2.59269 D3 1.75600 0.00036 0.00000 0.01577 0.01578 1.77178 D4 2.59847 -0.00050 0.00000 -0.00981 -0.01035 2.58812 D5 0.02368 -0.00042 0.00000 -0.02156 -0.02140 0.00229 D6 -1.88773 -0.00042 0.00000 -0.02810 -0.02870 -1.91643 D7 -1.78676 -0.00007 0.00000 0.01333 0.01339 -1.77338 D8 1.92164 0.00001 0.00000 0.00157 0.00234 1.92398 D9 0.01023 0.00002 0.00000 -0.00496 -0.00496 0.00526 D10 2.36812 0.00090 0.00000 0.10424 0.10477 2.47289 D11 -0.33139 0.00171 0.00000 0.14117 0.14223 -0.18916 D12 -2.28591 0.00164 0.00000 0.12304 0.12402 -2.16189 D13 3.02659 0.00026 0.00000 0.00888 0.00878 3.03537 D14 0.91612 0.00005 0.00000 0.00445 0.00452 0.92064 D15 -1.13040 -0.00007 0.00000 0.00702 0.00680 -1.12359 D16 -1.00659 0.00010 0.00000 0.00548 0.00589 -1.00070 D17 -3.11706 -0.00010 0.00000 0.00106 0.00163 -3.11543 D18 1.11961 -0.00023 0.00000 0.00363 0.00391 1.12352 D19 0.97663 -0.00004 0.00000 0.02271 0.02123 0.99786 D20 -1.13384 -0.00024 0.00000 0.01829 0.01696 -1.11688 D21 3.10283 -0.00037 0.00000 0.02086 0.01925 3.12208 D22 0.29509 -0.00113 0.00000 -0.10889 -0.10963 0.18546 D23 -2.34459 -0.00099 0.00000 -0.12311 -0.12301 -2.46760 D24 2.27457 -0.00130 0.00000 -0.11275 -0.11349 2.16108 D25 0.98898 0.00000 0.00000 0.00336 0.00295 0.99194 D26 3.10201 0.00013 0.00000 0.00543 0.00488 3.10689 D27 -1.13412 0.00019 0.00000 0.00391 0.00365 -1.13046 D28 -3.04546 -0.00014 0.00000 0.00104 0.00120 -3.04426 D29 -0.93243 -0.00001 0.00000 0.00312 0.00312 -0.92931 D30 1.11463 0.00005 0.00000 0.00159 0.00190 1.11652 D31 -0.99707 -0.00009 0.00000 -0.01071 -0.00940 -1.00647 D32 1.11595 0.00005 0.00000 -0.00863 -0.00747 1.10848 D33 -3.12017 0.00011 0.00000 -0.01016 -0.00870 -3.12887 D34 -0.49922 0.00134 0.00000 0.19791 0.19820 -0.30101 D35 -2.56069 0.00008 0.00000 0.17915 0.18021 -2.38048 D36 1.58908 -0.00024 0.00000 0.18869 0.18764 1.77672 D37 0.51295 -0.00168 0.00000 -0.21013 -0.21051 0.30244 D38 2.57880 -0.00063 0.00000 -0.19663 -0.19760 2.38120 D39 -1.57536 -0.00023 0.00000 -0.20162 -0.20062 -1.77598 D40 -1.15590 -0.00011 0.00000 0.00125 0.00159 -1.15431 D41 1.73342 -0.00009 0.00000 0.00295 0.00316 1.73658 D42 -2.99526 -0.00008 0.00000 0.00564 0.00579 -2.98947 D43 -0.10594 -0.00005 0.00000 0.00734 0.00737 -0.09858 D44 0.59270 -0.00018 0.00000 -0.00885 -0.00884 0.58386 D45 -2.80117 -0.00015 0.00000 -0.00715 -0.00726 -2.80843 D46 1.20529 0.00021 0.00000 0.00091 0.00105 1.20634 D47 -2.96887 0.00015 0.00000 -0.00040 -0.00034 -2.96921 D48 -0.96838 0.00014 0.00000 -0.00092 -0.00085 -0.96923 D49 -0.57111 0.00006 0.00000 0.00874 0.00881 -0.56230 D50 1.53792 0.00000 0.00000 0.00743 0.00742 1.54534 D51 -2.74477 0.00000 0.00000 0.00691 0.00691 -2.73786 D52 3.00432 -0.00004 0.00000 -0.00604 -0.00595 2.99837 D53 -1.16984 -0.00010 0.00000 -0.00735 -0.00735 -1.17718 D54 0.83066 -0.00010 0.00000 -0.00787 -0.00786 0.82280 D55 -0.00943 0.00010 0.00000 0.00960 0.00960 0.00017 D56 2.88943 0.00004 0.00000 0.00409 0.00397 2.89340 D57 -2.89978 0.00007 0.00000 0.00791 0.00803 -2.89175 D58 -0.00091 0.00001 0.00000 0.00240 0.00239 0.00148 D59 1.15267 -0.00008 0.00000 -0.00173 -0.00212 1.15056 D60 2.97960 0.00012 0.00000 0.00594 0.00580 2.98540 D61 -0.56581 0.00003 0.00000 -0.00995 -0.00996 -0.57577 D62 -1.74530 -0.00003 0.00000 0.00377 0.00351 -1.74179 D63 0.08163 0.00017 0.00000 0.01143 0.01142 0.09305 D64 2.81940 0.00008 0.00000 -0.00445 -0.00433 2.81507 D65 2.95619 -0.00005 0.00000 -0.00368 -0.00371 2.95248 D66 0.95742 -0.00005 0.00000 -0.00398 -0.00403 0.95339 D67 -1.21821 -0.00006 0.00000 -0.00323 -0.00333 -1.22154 D68 -1.58268 0.00002 0.00000 0.01014 0.01012 -1.57256 D69 2.70173 0.00001 0.00000 0.00984 0.00980 2.71153 D70 0.52610 0.00000 0.00000 0.01059 0.01051 0.53660 D71 1.16629 -0.00007 0.00000 -0.00438 -0.00437 1.16192 D72 -0.83248 -0.00007 0.00000 -0.00468 -0.00469 -0.83717 D73 -3.00811 -0.00008 0.00000 -0.00393 -0.00399 -3.01210 D74 0.02539 -0.00005 0.00000 -0.00936 -0.00936 0.01602 D75 -2.07146 0.00004 0.00000 -0.00812 -0.00808 -2.07953 D76 2.19130 0.00006 0.00000 -0.00672 -0.00669 2.18461 D77 2.12446 -0.00010 0.00000 -0.01003 -0.01007 2.11439 D78 0.02762 -0.00002 0.00000 -0.00879 -0.00879 0.01883 D79 -1.99280 0.00001 0.00000 -0.00739 -0.00741 -2.00021 D80 -2.14179 -0.00007 0.00000 -0.00901 -0.00903 -2.15083 D81 2.04455 0.00002 0.00000 -0.00777 -0.00775 2.03680 D82 0.02412 0.00004 0.00000 -0.00637 -0.00636 0.01776 Item Value Threshold Converged? Maximum Force 0.003266 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.358504 0.001800 NO RMS Displacement 0.055371 0.001200 NO Predicted change in Energy=-1.250124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719059 -0.693843 -0.868752 2 1 0 0.390998 -1.352130 -1.661331 3 6 0 0.715729 0.689839 -0.870860 4 1 0 0.388995 1.341135 -1.670059 5 8 0 1.781758 1.146083 -0.096454 6 8 0 1.785271 -1.142335 -0.090685 7 6 0 2.582232 0.003459 0.173166 8 1 0 2.887505 0.007205 1.223443 9 1 0 3.464821 0.002365 -0.490075 10 6 0 -1.104251 1.365412 0.357978 11 6 0 -0.785379 0.704377 1.529991 12 6 0 -0.791508 -0.707452 1.530686 13 6 0 -1.115648 -1.368180 0.360265 14 1 0 -0.964350 2.443975 0.304954 15 1 0 -0.316015 1.242186 2.349843 16 1 0 -0.328037 -1.248537 2.351768 17 1 0 -0.981375 -2.447486 0.307644 18 6 0 -2.114530 -0.776905 -0.612431 19 1 0 -3.114354 -1.140802 -0.338327 20 1 0 -1.932309 -1.164678 -1.623772 21 6 0 -2.116897 0.780507 -0.604577 22 1 0 -3.112469 1.138424 -0.308037 23 1 0 -1.953816 1.178438 -1.615071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081272 0.000000 3 C 1.383688 2.213579 0.000000 4 H 2.211825 2.693280 1.081509 0.000000 5 O 2.260774 3.259467 1.394374 2.110466 0.000000 6 O 1.394037 2.110673 2.260410 3.257550 2.288428 7 C 2.245715 3.162990 2.246094 3.161826 1.420930 8 H 3.093688 4.049971 3.093332 4.048984 2.064424 9 H 2.857851 3.557371 2.859217 3.556034 2.072614 10 C 3.011620 3.701137 2.297557 2.518592 2.929789 11 C 3.157898 3.974622 2.831541 3.467700 3.070932 12 C 2.835366 3.464520 3.160950 3.979330 3.564390 13 C 2.308974 2.521327 3.017458 3.704937 3.863298 14 H 3.749313 4.484825 2.698555 2.635996 3.063782 15 H 3.896016 4.829064 3.426734 4.082456 3.224012 16 H 3.431595 4.078322 3.902829 4.836903 4.022341 17 H 2.711208 2.638196 3.756574 4.488082 4.551037 18 C 2.846371 2.776463 3.198202 3.445622 4.375521 19 H 3.895662 3.752665 4.278362 4.495218 5.409276 20 H 2.796693 2.331159 3.319370 3.416093 4.633207 21 C 3.207202 3.457514 2.846560 2.780118 3.948589 22 H 4.283948 4.506500 3.895266 3.762505 4.898804 23 H 3.347640 3.450227 2.814081 2.349097 4.032588 6 7 8 9 10 6 O 0.000000 7 C 1.420425 0.000000 8 H 2.064775 1.093749 0.000000 9 H 2.071410 1.104017 1.808164 0.000000 10 C 3.852198 3.934365 4.304401 4.842883 0.000000 11 C 3.556006 3.697711 3.751013 4.757908 1.382846 12 C 3.075346 3.705452 3.760355 4.764835 2.402044 13 C 2.944434 3.948508 4.319953 4.856148 2.733617 14 H 4.536360 4.307172 4.649544 5.119677 1.088890 15 H 4.007183 3.830430 3.613377 4.888457 2.145700 16 H 3.231552 3.844927 3.631765 4.901694 3.377934 17 H 3.084869 4.327183 4.672519 5.138754 3.815210 18 C 3.951482 4.825526 5.385687 5.634838 2.559664 19 H 4.905879 5.832842 6.307088 6.679477 3.287319 20 H 4.021349 4.997460 5.719313 5.637044 3.318790 21 C 4.380448 4.826023 5.383651 5.636861 1.514622 22 H 5.407121 5.826604 6.294821 6.677163 2.127919 23 H 4.657307 5.015386 5.733004 5.657773 2.156303 11 12 13 14 15 11 C 0.000000 12 C 1.411842 0.000000 13 C 2.402671 1.382575 0.000000 14 H 2.135169 3.385821 3.815557 0.000000 15 H 1.087059 2.167533 3.378142 2.458903 0.000000 16 H 2.167568 1.087085 2.144931 4.269541 2.490752 17 H 3.386265 2.135322 1.088898 4.891491 4.269304 18 C 2.924177 2.519556 1.514434 3.540985 4.010792 19 H 3.509904 3.012742 2.129450 4.229297 4.553635 20 H 3.841228 3.385422 2.155167 4.204676 4.918843 21 C 2.516966 2.920621 2.559350 2.218725 3.490691 22 H 2.997014 3.489272 3.273680 2.587399 3.859436 23 H 3.388421 3.847509 3.330127 2.503422 4.290338 16 17 18 19 20 16 H 0.000000 17 H 2.458205 0.000000 18 C 3.492917 2.218427 0.000000 19 H 3.874503 2.583466 1.098728 0.000000 20 H 4.287847 2.506040 1.098354 1.746474 0.000000 21 C 4.007120 3.541397 1.557433 2.181109 2.203764 22 H 4.530475 4.216560 2.181060 2.279429 2.903139 23 H 4.926376 4.217796 2.203289 2.890641 2.343231 21 22 23 21 C 0.000000 22 H 1.098728 0.000000 23 H 1.098200 1.747116 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757623 -0.692475 -0.889434 2 1 0 0.451811 -1.348050 -1.693080 3 6 0 0.756213 0.691211 -0.887669 4 1 0 0.453675 1.345229 -1.694139 5 8 0 1.799937 1.143744 -0.081361 6 8 0 1.800211 -1.144684 -0.082056 7 6 0 2.590718 -0.000776 0.208087 8 1 0 2.865398 -0.000435 1.266783 9 1 0 3.492175 -0.001252 -0.429274 10 6 0 -1.097744 1.365898 0.289791 11 6 0 -0.813895 0.701097 1.468661 12 6 0 -0.821935 -0.710718 1.465128 13 6 0 -1.112870 -1.367671 0.283907 14 1 0 -0.954917 2.444405 0.243942 15 1 0 -0.367791 1.235917 2.303321 16 1 0 -0.383206 -1.254781 2.297754 17 1 0 -0.978575 -2.447014 0.232109 18 6 0 -2.082318 -0.772226 -0.715655 19 1 0 -3.090161 -1.135473 -0.471712 20 1 0 -1.871354 -1.157397 -1.722391 21 6 0 -2.082823 0.785159 -0.703406 22 1 0 -3.086097 1.143654 -0.434844 23 1 0 -1.889961 1.185714 -1.707599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527249 0.9971922 0.9258144 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 648.8372692538 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= 0.999982 0.005420 -0.001389 -0.002098 Ang= 0.68 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) = -500.490573850 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 0.001087429 0.000397515 0.000502640 2 1 -0.000017892 0.000005938 0.000021938 3 6 0.000762304 -0.000374006 0.000232827 4 1 -0.000130679 0.000020763 0.000098595 5 8 -0.000666723 -0.000314535 0.000111463 6 8 -0.001196947 -0.000039420 0.000122642 7 6 -0.000344379 0.000279527 -0.001270378 8 1 -0.000259818 -0.000072461 -0.000132054 9 1 0.000631237 0.000072688 0.000285878 10 6 -0.000090305 -0.000057607 0.000163873 11 6 0.000123890 -0.000097842 -0.000074057 12 6 -0.000019303 0.000061371 -0.000178869 13 6 0.000155602 0.000131434 0.000088073 14 1 0.000048297 0.000006213 0.000021308 15 1 -0.000006528 -0.000007014 0.000005564 16 1 -0.000017925 0.000004614 0.000017485 17 1 0.000017774 -0.000006319 0.000071897 18 6 -0.000033773 -0.000080449 0.000002816 19 1 -0.000005273 -0.000006942 0.000008762 20 1 -0.000026730 -0.000016308 -0.000020146 21 6 -0.000029844 0.000062918 -0.000006970 22 1 -0.000011691 0.000006942 -0.000055344 23 1 0.000031276 0.000022979 -0.000017945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270378 RMS 0.000317832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075547 RMS 0.000160699 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 --- -0.03891 0.00025 0.00189 0.00394 0.00472 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02372 0.02529 0.02833 0.03217 0.03488 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09438 Eigenvalues --- 0.09534 0.10114 0.10657 0.10961 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18599 0.18981 Eigenvalues --- 0.23111 0.25512 0.25758 0.25890 0.28656 Eigenvalues --- 0.29135 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31959 0.32746 0.33963 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37261 0.38793 0.39083 Eigenvalues --- 0.41527 0.41587 0.43840 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56337 0.56040 0.17448 -0.17437 -0.15720 D10 R2 D44 D61 D49 1 0.15612 -0.12387 -0.11786 0.11741 0.11224 RFO step: Lambda0=7.496608195D-07 Lambda=-3.22278447D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01197946 RMS(Int)= 0.00009712 Iteration 2 RMS(Cart)= 0.00011194 RMS(Int)= 0.00003512 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04331 -0.00001 0.00000 0.00073 0.00073 2.04403 R2 2.61479 -0.00034 0.00000 -0.00051 -0.00052 2.61427 R3 2.63435 -0.00108 0.00000 0.00023 0.00023 2.63458 R4 4.36333 -0.00004 0.00000 -0.03526 -0.03526 4.32807 R5 2.04376 -0.00002 0.00000 -0.00068 -0.00068 2.04307 R6 2.63499 -0.00085 0.00000 -0.00627 -0.00627 2.62871 R7 4.34175 -0.00001 0.00000 0.02776 0.02776 4.36951 R8 2.68517 -0.00036 0.00000 0.00016 0.00016 2.68533 R9 2.68422 -0.00001 0.00000 -0.00089 -0.00089 2.68332 R10 2.06689 -0.00020 0.00000 -0.00050 -0.00050 2.06639 R11 2.08629 0.00033 0.00000 0.00110 0.00110 2.08739 R12 2.61320 -0.00007 0.00000 -0.00136 -0.00135 2.61185 R13 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R14 2.86222 0.00001 0.00000 -0.00087 -0.00088 2.86134 R15 2.66800 -0.00015 0.00000 -0.00084 -0.00081 2.66719 R16 2.05424 0.00000 0.00000 0.00011 0.00011 2.05436 R17 2.61269 -0.00017 0.00000 0.00156 0.00158 2.61427 R18 2.05429 0.00000 0.00000 -0.00009 -0.00009 2.05421 R19 2.05772 0.00001 0.00000 0.00011 0.00011 2.05783 R20 2.86186 0.00002 0.00000 0.00135 0.00134 2.86321 R21 2.07629 0.00001 0.00000 -0.00018 -0.00018 2.07611 R22 2.07559 0.00002 0.00000 -0.00021 -0.00021 2.07538 R23 2.94312 0.00001 0.00000 0.00043 0.00041 2.94353 R24 2.07629 0.00000 0.00000 0.00017 0.00017 2.07646 R25 2.07530 0.00003 0.00000 0.00042 0.00042 2.07572 A1 2.22302 -0.00002 0.00000 -0.00623 -0.00632 2.21670 A2 2.03231 -0.00008 0.00000 -0.00174 -0.00179 2.03052 A3 1.54207 0.00003 0.00000 0.01083 0.01089 1.55296 A4 1.90119 0.00021 0.00000 -0.00104 -0.00106 1.90013 A5 1.86601 -0.00001 0.00000 0.00765 0.00761 1.87362 A6 1.78922 -0.00028 0.00000 -0.00281 -0.00277 1.78645 A7 2.21938 0.00004 0.00000 0.00569 0.00556 2.22495 A8 1.90130 0.00009 0.00000 0.00179 0.00175 1.90304 A9 1.87039 0.00003 0.00000 -0.00733 -0.00737 1.86302 A10 2.03122 -0.00002 0.00000 0.00354 0.00347 2.03469 A11 1.54964 -0.00003 0.00000 -0.01195 -0.01190 1.53775 A12 1.78478 -0.00022 0.00000 -0.00001 0.00003 1.78481 A13 1.84726 -0.00019 0.00000 -0.00120 -0.00122 1.84604 A14 1.84760 -0.00026 0.00000 -0.00047 -0.00049 1.84711 A15 1.87270 0.00004 0.00000 -0.00003 -0.00005 1.87265 A16 1.91419 -0.00024 0.00000 -0.00370 -0.00370 1.91050 A17 1.91470 0.00032 0.00000 0.00368 0.00367 1.91837 A18 1.91531 -0.00035 0.00000 -0.00199 -0.00199 1.91332 A19 1.91362 0.00043 0.00000 0.00468 0.00467 1.91829 A20 1.93237 -0.00020 0.00000 -0.00255 -0.00255 1.92983 A21 1.70125 -0.00008 0.00000 -0.00742 -0.00739 1.69386 A22 1.73497 0.00001 0.00000 0.00086 0.00087 1.73583 A23 1.64703 0.00003 0.00000 -0.00814 -0.00813 1.63890 A24 2.07732 -0.00002 0.00000 0.00033 0.00031 2.07763 A25 2.10387 0.00006 0.00000 0.00517 0.00506 2.10894 A26 2.02357 -0.00003 0.00000 0.00074 0.00073 2.02431 A27 2.06853 -0.00002 0.00000 0.00181 0.00179 2.07032 A28 2.09702 0.00002 0.00000 -0.00091 -0.00090 2.09612 A29 2.09005 0.00000 0.00000 -0.00014 -0.00013 2.08993 A30 2.06973 0.00002 0.00000 -0.00220 -0.00222 2.06752 A31 2.09008 -0.00002 0.00000 0.00055 0.00056 2.09064 A32 2.09612 0.00000 0.00000 0.00131 0.00132 2.09743 A33 1.69586 -0.00005 0.00000 0.00791 0.00794 1.70380 A34 1.73734 0.00001 0.00000 -0.00115 -0.00114 1.73620 A35 1.63905 0.00005 0.00000 0.00977 0.00978 1.64882 A36 2.07794 -0.00003 0.00000 -0.00152 -0.00154 2.07641 A37 2.10805 0.00005 0.00000 -0.00498 -0.00511 2.10294 A38 2.02337 -0.00003 0.00000 -0.00030 -0.00031 2.02306 A39 1.88668 0.00002 0.00000 -0.00197 -0.00193 1.88476 A40 1.92211 0.00001 0.00000 0.00095 0.00101 1.92312 A41 1.96946 -0.00004 0.00000 -0.00010 -0.00025 1.96920 A42 1.83771 -0.00001 0.00000 0.00139 0.00136 1.83907 A43 1.90557 0.00001 0.00000 0.00033 0.00038 1.90594 A44 1.93686 0.00002 0.00000 -0.00055 -0.00051 1.93635 A45 1.96964 -0.00006 0.00000 -0.00048 -0.00063 1.96902 A46 1.88440 0.00003 0.00000 0.00273 0.00277 1.88718 A47 1.92361 0.00001 0.00000 -0.00118 -0.00113 1.92248 A48 1.90550 0.00002 0.00000 -0.00035 -0.00030 1.90520 A49 1.93636 0.00003 0.00000 0.00071 0.00075 1.93711 A50 1.83885 -0.00002 0.00000 -0.00142 -0.00144 1.83741 D1 -0.00686 0.00002 0.00000 0.02550 0.02549 0.01864 D2 -2.59269 -0.00016 0.00000 0.00332 0.00326 -2.58942 D3 1.77178 0.00003 0.00000 0.00601 0.00595 1.77773 D4 2.58812 0.00023 0.00000 0.00747 0.00752 2.59564 D5 0.00229 0.00004 0.00000 -0.01470 -0.01471 -0.01242 D6 -1.91643 0.00024 0.00000 -0.01201 -0.01202 -1.92845 D7 -1.77338 0.00000 0.00000 0.00743 0.00749 -1.76589 D8 1.92398 -0.00018 0.00000 -0.01474 -0.01475 1.90923 D9 0.00526 0.00001 0.00000 -0.01205 -0.01206 -0.00679 D10 2.47289 -0.00002 0.00000 -0.00751 -0.00755 2.46534 D11 -0.18916 -0.00021 0.00000 0.00992 0.00990 -0.17926 D12 -2.16189 -0.00015 0.00000 0.00301 0.00304 -2.15885 D13 3.03537 -0.00002 0.00000 0.01122 0.01118 3.04655 D14 0.92064 0.00002 0.00000 0.01093 0.01090 0.93153 D15 -1.12359 0.00003 0.00000 0.00924 0.00920 -1.11439 D16 -1.00070 -0.00004 0.00000 0.01014 0.01017 -0.99052 D17 -3.11543 0.00000 0.00000 0.00986 0.00989 -3.10554 D18 1.12352 0.00002 0.00000 0.00817 0.00820 1.13172 D19 0.99786 0.00007 0.00000 0.01070 0.01069 1.00855 D20 -1.11688 0.00011 0.00000 0.01041 0.01041 -1.10647 D21 3.12208 0.00013 0.00000 0.00872 0.00872 3.13080 D22 0.18546 0.00017 0.00000 0.01320 0.01321 0.19867 D23 -2.46760 -0.00001 0.00000 -0.00713 -0.00713 -2.47472 D24 2.16108 0.00014 0.00000 0.00564 0.00561 2.16668 D25 0.99194 0.00000 0.00000 0.01032 0.01029 1.00222 D26 3.10689 -0.00004 0.00000 0.00886 0.00883 3.11571 D27 -1.13046 -0.00006 0.00000 0.00793 0.00790 -1.12256 D28 -3.04426 0.00004 0.00000 0.01026 0.01028 -3.03398 D29 -0.92931 0.00000 0.00000 0.00879 0.00882 -0.92049 D30 1.11652 -0.00002 0.00000 0.00787 0.00790 1.12443 D31 -1.00647 -0.00001 0.00000 0.01111 0.01111 -0.99535 D32 1.10848 -0.00005 0.00000 0.00965 0.00965 1.11814 D33 -3.12887 -0.00007 0.00000 0.00872 0.00873 -3.12014 D34 -0.30101 -0.00030 0.00000 -0.00705 -0.00705 -0.30806 D35 -2.38048 0.00023 0.00000 -0.00259 -0.00260 -2.38308 D36 1.77672 0.00042 0.00000 0.00058 0.00059 1.77730 D37 0.30244 0.00032 0.00000 -0.00174 -0.00174 0.30070 D38 2.38120 -0.00014 0.00000 -0.00729 -0.00729 2.37390 D39 -1.77598 -0.00033 0.00000 -0.00872 -0.00873 -1.78471 D40 -1.15431 -0.00002 0.00000 0.00315 0.00316 -1.15115 D41 1.73658 -0.00001 0.00000 0.00656 0.00658 1.74316 D42 -2.98947 0.00002 0.00000 0.00656 0.00655 -2.98292 D43 -0.09858 0.00003 0.00000 0.00998 0.00997 -0.08861 D44 0.58386 -0.00001 0.00000 -0.00989 -0.00992 0.57394 D45 -2.80843 0.00000 0.00000 -0.00647 -0.00650 -2.81493 D46 1.20634 -0.00003 0.00000 0.01412 0.01409 1.22043 D47 -2.96921 -0.00002 0.00000 0.01525 0.01522 -2.95400 D48 -0.96923 -0.00002 0.00000 0.01445 0.01444 -0.95479 D49 -0.56230 0.00003 0.00000 0.02686 0.02687 -0.53543 D50 1.54534 0.00003 0.00000 0.02799 0.02799 1.57333 D51 -2.73786 0.00003 0.00000 0.02719 0.02722 -2.71064 D52 2.99837 -0.00001 0.00000 0.01104 0.01102 3.00939 D53 -1.17718 0.00000 0.00000 0.01216 0.01214 -1.16504 D54 0.82280 0.00000 0.00000 0.01136 0.01137 0.83417 D55 0.00017 0.00002 0.00000 0.00346 0.00346 0.00363 D56 2.89340 0.00003 0.00000 0.00212 0.00213 2.89553 D57 -2.89175 0.00000 0.00000 0.00018 0.00017 -2.89159 D58 0.00148 0.00001 0.00000 -0.00117 -0.00117 0.00031 D59 1.15056 0.00003 0.00000 0.00267 0.00266 1.15322 D60 2.98540 0.00000 0.00000 0.00571 0.00572 2.99112 D61 -0.57577 -0.00002 0.00000 -0.01272 -0.01268 -0.58845 D62 -1.74179 0.00002 0.00000 0.00413 0.00412 -1.73768 D63 0.09305 -0.00001 0.00000 0.00717 0.00717 0.10022 D64 2.81507 -0.00002 0.00000 -0.01126 -0.01123 2.80384 D65 2.95248 0.00002 0.00000 0.01593 0.01596 2.96844 D66 0.95339 0.00002 0.00000 0.01487 0.01488 0.96826 D67 -1.22154 0.00002 0.00000 0.01492 0.01496 -1.20659 D68 -1.57256 0.00000 0.00000 0.03038 0.03038 -1.54218 D69 2.71153 0.00000 0.00000 0.02932 0.02929 2.74083 D70 0.53660 0.00000 0.00000 0.02938 0.02937 0.56598 D71 1.16192 -0.00002 0.00000 0.01226 0.01228 1.17420 D72 -0.83717 -0.00001 0.00000 0.01120 0.01119 -0.82598 D73 -3.01210 -0.00001 0.00000 0.01126 0.01127 -3.00083 D74 0.01602 -0.00001 0.00000 -0.03408 -0.03407 -0.01805 D75 -2.07953 -0.00003 0.00000 -0.03697 -0.03696 -2.11650 D76 2.18461 -0.00003 0.00000 -0.03544 -0.03546 2.14915 D77 2.11439 -0.00001 0.00000 -0.03641 -0.03641 2.07798 D78 0.01883 -0.00002 0.00000 -0.03930 -0.03930 -0.02047 D79 -2.00021 -0.00002 0.00000 -0.03777 -0.03780 -2.03801 D80 -2.15083 -0.00001 0.00000 -0.03484 -0.03482 -2.18565 D81 2.03680 -0.00002 0.00000 -0.03774 -0.03771 1.99909 D82 0.01776 -0.00002 0.00000 -0.03621 -0.03621 -0.01845 Item Value Threshold Converged? Maximum Force 0.001076 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.058095 0.001800 NO RMS Displacement 0.011979 0.001200 NO Predicted change in Energy=-1.616770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713047 -0.690078 -0.870764 2 1 0 0.387244 -1.338248 -1.673078 3 6 0 0.721197 0.693306 -0.869050 4 1 0 0.390486 1.354108 -1.658260 5 8 0 1.781217 1.139818 -0.086734 6 8 0 1.780817 -1.148218 -0.100277 7 6 0 2.580107 -0.006569 0.171827 8 1 0 2.881331 -0.011208 1.222995 9 1 0 3.467347 -0.003053 -0.486149 10 6 0 -1.116067 1.368735 0.361699 11 6 0 -0.789936 0.706987 1.530468 12 6 0 -0.783679 -0.704412 1.529099 13 6 0 -1.100492 -1.363941 0.355015 14 1 0 -0.979503 2.447773 0.309485 15 1 0 -0.326588 1.247599 2.351978 16 1 0 -0.316027 -1.243120 2.349314 17 1 0 -0.961810 -2.442736 0.302135 18 6 0 -2.116054 -0.779067 -0.605305 19 1 0 -3.110678 -1.138334 -0.307584 20 1 0 -1.953845 -1.175850 -1.616439 21 6 0 -2.114655 0.778571 -0.611541 22 1 0 -3.114918 1.141207 -0.337006 23 1 0 -1.933111 1.167791 -1.622522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081656 0.000000 3 C 1.383410 2.210249 0.000000 4 H 2.214248 2.692399 1.081149 0.000000 5 O 2.259250 3.255835 1.391055 2.109443 0.000000 6 O 1.394158 2.109943 2.259429 3.259136 2.288076 7 C 2.245016 3.160015 2.242499 3.161504 1.421015 8 H 3.089684 4.045830 3.088555 4.045990 2.061674 9 H 2.864629 3.560699 2.858823 3.561293 2.075746 10 C 3.017173 3.705134 2.312246 2.519951 2.940705 11 C 3.158586 3.978875 2.835735 3.461235 3.068144 12 C 2.828381 3.467960 3.157433 3.971830 3.548350 13 C 2.290316 2.515388 3.008181 3.696496 3.842941 14 H 3.755506 4.486926 2.712836 2.635336 3.080472 15 H 3.901474 4.837069 3.432216 4.075236 3.225177 16 H 3.425456 4.084516 3.896594 4.827567 4.001393 17 H 2.693074 2.634636 3.746858 4.481951 4.528809 18 C 2.842920 2.778367 3.207403 3.455704 4.374900 19 H 3.890884 3.760319 4.284089 4.504969 5.400869 20 H 2.811462 2.347398 3.347862 3.449395 4.653279 21 C 3.196878 3.444892 2.848796 2.775355 3.947625 22 H 4.276893 4.494210 3.898648 3.752185 4.902527 23 H 3.319483 3.415674 2.799679 2.331328 4.019410 6 7 8 9 10 6 O 0.000000 7 C 1.419954 0.000000 8 H 2.062758 1.093486 0.000000 9 H 2.074773 1.104599 1.806835 0.000000 10 C 3.865282 3.948318 4.315699 4.858840 0.000000 11 C 3.565093 3.703007 3.753471 4.763964 1.382133 12 C 3.070581 3.693809 3.742529 4.756506 2.402341 13 C 2.925024 3.927190 4.293971 4.839909 2.732729 14 H 4.551749 4.325919 4.667668 5.139461 1.088898 15 H 4.024257 3.843809 3.626285 4.900309 2.144565 16 H 3.225873 3.828590 3.606841 4.887896 3.378233 17 H 3.059365 4.300822 4.640048 5.117702 3.815056 18 C 3.946761 4.822304 5.376443 5.638329 2.558930 19 H 4.895896 5.822007 6.286275 6.677661 3.272890 20 H 4.030783 5.012169 5.726928 5.660594 3.330137 21 C 4.375913 4.823993 5.380442 5.637855 1.514157 22 H 5.409781 5.831776 6.302116 6.682648 2.129640 23 H 4.634046 4.996794 5.715405 5.641556 2.155244 11 12 13 14 15 11 C 0.000000 12 C 1.411414 0.000000 13 C 2.401433 1.383410 0.000000 14 H 2.134729 3.385569 3.813905 0.000000 15 H 1.087120 2.167120 3.377415 2.457334 0.000000 16 H 2.167491 1.087040 2.146441 4.268933 2.490743 17 H 3.385129 2.135167 1.088957 4.890546 4.268950 18 C 2.920355 2.517237 1.515144 3.541339 4.006880 19 H 3.488480 2.996101 2.128564 4.216971 4.529581 20 H 3.847439 3.389093 2.156437 4.217720 4.926398 21 C 2.519566 2.924565 2.559906 2.218804 3.492795 22 H 3.013561 3.510461 3.288248 2.585548 3.875144 23 H 3.385342 3.841752 3.318671 2.506067 4.287649 16 17 18 19 20 16 H 0.000000 17 H 2.459076 0.000000 18 C 3.490733 2.218901 0.000000 19 H 3.857481 2.586668 1.098631 0.000000 20 H 4.291173 2.504009 1.098244 1.747218 0.000000 21 C 4.011104 3.541282 1.557651 2.181508 2.203506 22 H 4.553583 4.229542 2.181093 2.279735 2.890292 23 H 4.919647 4.205191 2.204189 2.904125 2.343740 21 22 23 21 C 0.000000 22 H 1.098817 0.000000 23 H 1.098423 1.746404 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754728 -0.694436 -0.883919 2 1 0 0.454218 -1.350146 -1.689969 3 6 0 0.758460 0.688937 -0.893241 4 1 0 0.448536 1.342238 -1.696999 5 8 0 1.794091 1.145324 -0.084407 6 8 0 1.801301 -1.142736 -0.079315 7 6 0 2.588816 0.003770 0.206369 8 1 0 2.859648 0.008616 1.265773 9 1 0 3.494624 0.004994 -0.425808 10 6 0 -1.115615 1.368025 0.278581 11 6 0 -0.821199 0.716820 1.461604 12 6 0 -0.810452 -0.694516 1.471914 13 6 0 -1.091231 -1.364547 0.294611 14 1 0 -0.981010 2.447064 0.221529 15 1 0 -0.383415 1.265597 2.291676 16 1 0 -0.364924 -1.225013 2.309609 17 1 0 -0.947681 -2.443257 0.254535 18 6 0 -2.080550 -0.790870 -0.699271 19 1 0 -3.082199 -1.151097 -0.427380 20 1 0 -1.888032 -1.195231 -1.702051 21 6 0 -2.083888 0.766663 -0.718154 22 1 0 -3.092783 1.128106 -0.475483 23 1 0 -1.874526 1.148341 -1.726629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535722 0.9985824 0.9270136 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 649.1058281471 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= 0.999985 0.005032 -0.000175 -0.002037 Ang= 0.62 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) = -500.490576782 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000496806 -0.000066478 -0.000488059 2 1 -0.000097155 -0.000033535 0.000082633 3 6 -0.000870027 -0.000031148 0.000153830 4 1 0.000066019 -0.000048207 -0.000106848 5 8 0.000645433 -0.000018441 0.000012858 6 8 -0.000398700 0.000032572 0.000102039 7 6 0.000121727 0.000124888 0.000232015 8 1 0.000028495 -0.000070941 0.000044091 9 1 -0.000071127 0.000050966 -0.000035735 10 6 0.000257185 0.000130132 -0.000215436 11 6 -0.000088623 -0.000043461 0.000216118 12 6 0.000080673 -0.000080330 -0.000192923 13 6 -0.000241008 0.000088284 0.000218759 14 1 -0.000107095 0.000021890 0.000068612 15 1 -0.000019709 0.000006049 0.000002117 16 1 0.000063815 0.000011750 -0.000029207 17 1 0.000079733 0.000017139 -0.000044383 18 6 0.000220823 -0.000044602 -0.000013070 19 1 -0.000018710 0.000002017 -0.000006367 20 1 0.000006257 0.000001358 -0.000012353 21 6 -0.000185096 -0.000047240 -0.000014693 22 1 0.000029669 0.000010413 0.000007893 23 1 0.000000617 -0.000013074 0.000018111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870027 RMS 0.000189025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537553 RMS 0.000068421 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00006 0.00082 0.00282 0.00421 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02370 0.02529 0.02834 0.03216 0.03502 Eigenvalues --- 0.03608 0.04080 0.04362 0.04646 0.05187 Eigenvalues --- 0.05190 0.05473 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07937 0.08524 0.09187 0.09434 Eigenvalues --- 0.09534 0.10067 0.10656 0.10957 0.11803 Eigenvalues --- 0.11868 0.12628 0.14563 0.18597 0.18977 Eigenvalues --- 0.23109 0.25510 0.25736 0.25891 0.28656 Eigenvalues --- 0.29137 0.29884 0.30411 0.31511 0.31910 Eigenvalues --- 0.31950 0.32734 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37217 0.38793 0.39076 Eigenvalues --- 0.41530 0.41575 0.43840 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D10 1 0.56234 0.56104 0.17544 -0.17464 0.15408 D23 R2 D44 D61 D49 1 -0.15378 -0.12384 -0.11814 0.11727 0.11213 RFO step: Lambda0=3.521980145D-09 Lambda=-2.71532414D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779170 RMS(Int)= 0.00020898 Iteration 2 RMS(Cart)= 0.00025295 RMS(Int)= 0.00006410 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04403 -0.00001 0.00000 -0.00085 -0.00085 2.04319 R2 2.61427 -0.00003 0.00000 -0.00002 -0.00003 2.61423 R3 2.63458 -0.00011 0.00000 -0.00358 -0.00357 2.63100 R4 4.32807 -0.00006 0.00000 0.03164 0.03163 4.35970 R5 2.04307 0.00003 0.00000 0.00086 0.00086 2.04393 R6 2.62871 0.00054 0.00000 0.00632 0.00632 2.63504 R7 4.36951 -0.00001 0.00000 -0.03249 -0.03250 4.33701 R8 2.68533 -0.00006 0.00000 -0.00229 -0.00231 2.68302 R9 2.68332 0.00014 0.00000 0.00245 0.00243 2.68576 R10 2.06639 0.00005 0.00000 0.00020 0.00020 2.06659 R11 2.08739 -0.00003 0.00000 -0.00018 -0.00018 2.08721 R12 2.61185 0.00014 0.00000 0.00278 0.00275 2.61461 R13 2.05772 0.00001 0.00000 0.00034 0.00034 2.05806 R14 2.86134 0.00008 0.00000 0.00140 0.00144 2.86278 R15 2.66719 0.00002 0.00000 0.00016 0.00010 2.66728 R16 2.05436 0.00000 0.00000 -0.00027 -0.00027 2.05409 R17 2.61427 -0.00013 0.00000 -0.00285 -0.00288 2.61139 R18 2.05421 0.00000 0.00000 0.00023 0.00023 2.05444 R19 2.05783 0.00000 0.00000 -0.00035 -0.00035 2.05748 R20 2.86321 -0.00009 0.00000 -0.00156 -0.00152 2.86168 R21 2.07611 0.00002 0.00000 0.00058 0.00058 2.07669 R22 2.07538 0.00001 0.00000 -0.00051 -0.00051 2.07487 R23 2.94353 0.00003 0.00000 -0.00005 0.00003 2.94357 R24 2.07646 -0.00002 0.00000 -0.00058 -0.00058 2.07588 R25 2.07572 -0.00002 0.00000 0.00042 0.00042 2.07614 A1 2.21670 0.00004 0.00000 0.00755 0.00734 2.22404 A2 2.03052 0.00001 0.00000 0.00362 0.00343 2.03396 A3 1.55296 -0.00002 0.00000 -0.00750 -0.00739 1.54558 A4 1.90013 0.00003 0.00000 0.00403 0.00399 1.90412 A5 1.87362 -0.00001 0.00000 -0.00878 -0.00886 1.86476 A6 1.78645 -0.00012 0.00000 -0.01177 -0.01173 1.77472 A7 2.22495 -0.00005 0.00000 -0.00635 -0.00658 2.21837 A8 1.90304 -0.00010 0.00000 -0.00456 -0.00457 1.89847 A9 1.86302 0.00003 0.00000 0.00878 0.00869 1.87171 A10 2.03469 0.00007 0.00000 -0.00288 -0.00306 2.03163 A11 1.53775 0.00005 0.00000 0.00864 0.00874 1.54649 A12 1.78481 0.00008 0.00000 0.00931 0.00935 1.79415 A13 1.84604 0.00002 0.00000 0.00208 0.00208 1.84812 A14 1.84711 0.00015 0.00000 -0.00119 -0.00118 1.84593 A15 1.87265 -0.00008 0.00000 -0.00049 -0.00051 1.87215 A16 1.91050 0.00009 0.00000 0.00349 0.00349 1.91399 A17 1.91837 -0.00004 0.00000 -0.00103 -0.00103 1.91734 A18 1.91332 0.00003 0.00000 -0.00207 -0.00207 1.91125 A19 1.91829 -0.00002 0.00000 -0.00069 -0.00069 1.91761 A20 1.92983 0.00003 0.00000 0.00076 0.00076 1.93059 A21 1.69386 -0.00002 0.00000 0.00432 0.00438 1.69824 A22 1.73583 0.00007 0.00000 0.00617 0.00620 1.74203 A23 1.63890 -0.00001 0.00000 -0.00224 -0.00234 1.63656 A24 2.07763 0.00000 0.00000 -0.00239 -0.00244 2.07519 A25 2.10894 -0.00003 0.00000 0.00245 0.00238 2.11131 A26 2.02431 0.00002 0.00000 -0.00335 -0.00326 2.02105 A27 2.07032 -0.00005 0.00000 -0.00141 -0.00148 2.06884 A28 2.09612 0.00001 0.00000 -0.00088 -0.00086 2.09526 A29 2.08993 0.00003 0.00000 0.00044 0.00046 2.09039 A30 2.06752 0.00005 0.00000 0.00141 0.00135 2.06887 A31 2.09064 -0.00003 0.00000 -0.00059 -0.00057 2.09007 A32 2.09743 -0.00002 0.00000 0.00054 0.00056 2.09800 A33 1.70380 0.00000 0.00000 -0.00542 -0.00537 1.69844 A34 1.73620 -0.00005 0.00000 -0.00555 -0.00553 1.73067 A35 1.64882 -0.00001 0.00000 0.00224 0.00215 1.65097 A36 2.07641 -0.00001 0.00000 0.00234 0.00229 2.07869 A37 2.10294 0.00004 0.00000 -0.00216 -0.00223 2.10070 A38 2.02306 0.00000 0.00000 0.00352 0.00361 2.02667 A39 1.88476 -0.00002 0.00000 -0.00309 -0.00303 1.88173 A40 1.92312 0.00000 0.00000 0.00293 0.00300 1.92612 A41 1.96920 0.00004 0.00000 0.00083 0.00060 1.96980 A42 1.83907 0.00001 0.00000 0.00043 0.00040 1.83947 A43 1.90594 -0.00002 0.00000 -0.00127 -0.00120 1.90475 A44 1.93635 -0.00001 0.00000 -0.00001 0.00006 1.93641 A45 1.96902 -0.00003 0.00000 -0.00111 -0.00134 1.96768 A46 1.88718 0.00000 0.00000 0.00317 0.00324 1.89041 A47 1.92248 0.00000 0.00000 -0.00287 -0.00279 1.91969 A48 1.90520 0.00002 0.00000 0.00149 0.00156 1.90675 A49 1.93711 0.00001 0.00000 -0.00003 0.00003 1.93713 A50 1.83741 0.00000 0.00000 -0.00044 -0.00047 1.83694 D1 0.01864 -0.00012 0.00000 -0.04753 -0.04754 -0.02890 D2 -2.58942 0.00001 0.00000 -0.01867 -0.01877 -2.60819 D3 1.77773 -0.00005 0.00000 -0.03148 -0.03159 1.74614 D4 2.59564 0.00004 0.00000 -0.01785 -0.01775 2.57789 D5 -0.01242 0.00017 0.00000 0.01102 0.01101 -0.00141 D6 -1.92845 0.00011 0.00000 -0.00180 -0.00181 -1.93026 D7 -1.76589 -0.00010 0.00000 -0.03376 -0.03365 -1.79954 D8 1.90923 0.00004 0.00000 -0.00489 -0.00488 1.90435 D9 -0.00679 -0.00002 0.00000 -0.01771 -0.01770 -0.02450 D10 2.46534 0.00004 0.00000 0.01865 0.01862 2.48396 D11 -0.17926 -0.00011 0.00000 -0.00889 -0.00891 -0.18818 D12 -2.15885 -0.00004 0.00000 0.00493 0.00498 -2.15387 D13 3.04655 -0.00003 0.00000 0.01170 0.01170 3.05825 D14 0.93153 -0.00001 0.00000 0.01218 0.01216 0.94369 D15 -1.11439 0.00000 0.00000 0.00901 0.00892 -1.10547 D16 -0.99052 0.00000 0.00000 0.01491 0.01481 -0.97572 D17 -3.10554 0.00002 0.00000 0.01538 0.01527 -3.09028 D18 1.13172 0.00003 0.00000 0.01221 0.01203 1.14375 D19 1.00855 -0.00003 0.00000 0.01082 0.01083 1.01938 D20 -1.10647 0.00000 0.00000 0.01129 0.01129 -1.09517 D21 3.13080 0.00001 0.00000 0.00812 0.00805 3.13885 D22 0.19867 -0.00015 0.00000 -0.00798 -0.00796 0.19071 D23 -2.47472 0.00000 0.00000 0.01847 0.01849 -2.45623 D24 2.16668 -0.00012 0.00000 0.00448 0.00442 2.17111 D25 1.00222 -0.00001 0.00000 0.01527 0.01536 1.01758 D26 3.11571 0.00000 0.00000 0.01545 0.01556 3.13127 D27 -1.12256 0.00003 0.00000 0.01251 0.01269 -1.10987 D28 -3.03398 -0.00003 0.00000 0.01337 0.01338 -3.02060 D29 -0.92049 -0.00003 0.00000 0.01355 0.01357 -0.90691 D30 1.12443 0.00001 0.00000 0.01061 0.01071 1.13513 D31 -0.99535 0.00006 0.00000 0.01304 0.01303 -0.98232 D32 1.11814 0.00007 0.00000 0.01323 0.01323 1.13137 D33 -3.12014 0.00010 0.00000 0.01029 0.01036 -3.10978 D34 -0.30806 0.00012 0.00000 0.00235 0.00234 -0.30572 D35 -2.38308 0.00009 0.00000 0.00318 0.00318 -2.37990 D36 1.77730 0.00002 0.00000 0.00065 0.00064 1.77795 D37 0.30070 0.00002 0.00000 0.00381 0.00381 0.30451 D38 2.37390 0.00009 0.00000 0.00656 0.00655 2.38046 D39 -1.78471 0.00013 0.00000 0.00572 0.00572 -1.77899 D40 -1.15115 0.00006 0.00000 0.00513 0.00517 -1.14598 D41 1.74316 0.00003 0.00000 -0.00314 -0.00310 1.74007 D42 -2.98292 -0.00001 0.00000 -0.00410 -0.00411 -2.98702 D43 -0.08861 -0.00004 0.00000 -0.01237 -0.01237 -0.10097 D44 0.57394 0.00002 0.00000 0.00571 0.00566 0.57960 D45 -2.81493 -0.00001 0.00000 -0.00256 -0.00260 -2.81753 D46 1.22043 -0.00005 0.00000 0.03016 0.03015 1.25058 D47 -2.95400 -0.00003 0.00000 0.03349 0.03348 -2.92052 D48 -0.95479 -0.00003 0.00000 0.03321 0.03322 -0.92156 D49 -0.53543 -0.00001 0.00000 0.02601 0.02600 -0.50942 D50 1.57333 0.00001 0.00000 0.02935 0.02933 1.60266 D51 -2.71064 0.00001 0.00000 0.02906 0.02908 -2.68157 D52 3.00939 0.00003 0.00000 0.03536 0.03535 3.04473 D53 -1.16504 0.00005 0.00000 0.03870 0.03868 -1.12637 D54 0.83417 0.00005 0.00000 0.03842 0.03842 0.87259 D55 0.00363 -0.00006 0.00000 -0.02183 -0.02183 -0.01821 D56 2.89553 -0.00005 0.00000 -0.01571 -0.01571 2.87982 D57 -2.89159 -0.00003 0.00000 -0.01340 -0.01340 -2.90499 D58 0.00031 -0.00001 0.00000 -0.00728 -0.00728 -0.00697 D59 1.15322 0.00005 0.00000 0.00565 0.00562 1.15883 D60 2.99112 -0.00001 0.00000 -0.00352 -0.00352 2.98760 D61 -0.58845 0.00005 0.00000 0.00687 0.00691 -0.58153 D62 -1.73768 0.00004 0.00000 -0.00033 -0.00037 -1.73805 D63 0.10022 -0.00002 0.00000 -0.00950 -0.00950 0.09072 D64 2.80384 0.00004 0.00000 0.00089 0.00093 2.80477 D65 2.96844 -0.00002 0.00000 0.03360 0.03362 3.00206 D66 0.96826 -0.00002 0.00000 0.03327 0.03325 1.00151 D67 -1.20659 -0.00004 0.00000 0.03042 0.03043 -1.17616 D68 -1.54218 -0.00002 0.00000 0.02817 0.02818 -1.51400 D69 2.74083 -0.00002 0.00000 0.02783 0.02781 2.76864 D70 0.56598 -0.00003 0.00000 0.02499 0.02499 0.59097 D71 1.17420 0.00004 0.00000 0.03803 0.03806 1.21225 D72 -0.82598 0.00004 0.00000 0.03769 0.03769 -0.78830 D73 -3.00083 0.00002 0.00000 0.03485 0.03486 -2.96597 D74 -0.01805 0.00003 0.00000 -0.03783 -0.03783 -0.05588 D75 -2.11650 0.00003 0.00000 -0.04214 -0.04212 -2.15862 D76 2.14915 0.00001 0.00000 -0.04246 -0.04249 2.10667 D77 2.07798 0.00002 0.00000 -0.04207 -0.04209 2.03589 D78 -0.02047 0.00002 0.00000 -0.04638 -0.04639 -0.06686 D79 -2.03801 0.00000 0.00000 -0.04671 -0.04675 -2.08475 D80 -2.18565 0.00001 0.00000 -0.04230 -0.04228 -2.22793 D81 1.99909 0.00001 0.00000 -0.04661 -0.04658 1.95251 D82 -0.01845 -0.00001 0.00000 -0.04694 -0.04694 -0.06539 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.080968 0.001800 NO RMS Displacement 0.017790 0.001200 NO Predicted change in Energy=-1.425804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716101 -0.675750 -0.884098 2 1 0 0.377506 -1.317011 -1.686063 3 6 0 0.716847 0.707374 -0.856842 4 1 0 0.400426 1.375707 -1.646190 5 8 0 1.781922 1.140111 -0.067722 6 8 0 1.778090 -1.147057 -0.116991 7 6 0 2.579213 -0.009640 0.173546 8 1 0 2.880954 -0.034303 1.224395 9 1 0 3.465567 0.003475 -0.485344 10 6 0 -1.115933 1.364796 0.358048 11 6 0 -0.795320 0.704830 1.531068 12 6 0 -0.776656 -0.706508 1.527231 13 6 0 -1.100721 -1.367844 0.357945 14 1 0 -0.991507 2.445735 0.311396 15 1 0 -0.338344 1.248401 2.354003 16 1 0 -0.299533 -1.241970 2.344271 17 1 0 -0.950549 -2.444628 0.299550 18 6 0 -2.126087 -0.785222 -0.591998 19 1 0 -3.118684 -1.125037 -0.264980 20 1 0 -1.993025 -1.200899 -1.599498 21 6 0 -2.104702 0.771956 -0.624727 22 1 0 -3.105443 1.153110 -0.379853 23 1 0 -1.894695 1.141434 -1.637842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081207 0.000000 3 C 1.383393 2.213796 0.000000 4 H 2.211089 2.693111 1.081602 0.000000 5 O 2.258273 3.260193 1.394402 2.110829 0.000000 6 O 1.392266 2.110096 2.261090 3.255879 2.287702 7 C 2.243547 3.164629 2.245933 3.158757 1.419793 8 H 3.089302 4.047636 3.092732 4.047396 2.063175 9 H 2.860056 3.566726 2.861634 3.553263 2.073888 10 C 3.010499 3.687932 2.295048 2.513251 2.937571 11 C 3.165978 3.976593 2.826441 3.460469 3.063947 12 C 2.836155 3.468438 3.148558 3.973882 3.535562 13 C 2.307055 2.523035 3.014264 3.714441 3.844562 14 H 3.753505 4.474628 2.702804 2.629558 3.088736 15 H 3.911459 4.838999 3.422815 4.069832 3.220560 16 H 3.431396 4.087494 3.883309 4.823479 3.977999 17 H 2.703271 2.641574 3.748676 4.495108 4.522349 18 C 2.859255 2.783479 3.221841 3.487722 4.387973 19 H 3.910338 3.778846 4.291775 4.532725 5.402383 20 H 2.850779 2.374951 3.396535 3.517057 4.698605 21 C 3.181203 3.413440 2.831817 2.771925 3.943556 22 H 4.266519 4.465268 3.877641 3.734203 4.897339 23 H 3.269028 3.348010 2.760166 2.307061 3.997848 6 7 8 9 10 6 O 0.000000 7 C 1.421241 0.000000 8 H 2.062486 1.093590 0.000000 9 H 2.075328 1.104505 1.807320 0.000000 10 C 3.861404 3.946799 4.322400 4.853313 0.000000 11 C 3.573237 3.706859 3.762361 4.765813 1.383591 12 C 3.069899 3.685097 3.731177 4.748788 2.402582 13 C 2.926066 3.926911 4.287517 4.841760 2.732683 14 H 4.556571 4.335656 4.688295 5.144408 1.089076 15 H 4.040213 3.853465 3.644890 4.907287 2.145234 16 H 3.222319 3.810231 3.581631 4.871738 3.377398 17 H 3.050028 4.290019 4.620111 5.109927 3.813462 18 C 3.949577 4.829849 5.378999 5.648010 2.558433 19 H 4.899060 5.822581 6.277229 6.683896 3.255526 20 H 4.052411 5.046597 5.752477 5.699832 3.344260 21 C 4.360789 4.815308 5.378296 5.624757 1.514916 22 H 5.404513 5.828683 6.310350 6.671654 2.132477 23 H 4.586887 4.962051 5.690482 5.599608 2.154052 11 12 13 14 15 11 C 0.000000 12 C 1.411466 0.000000 13 C 2.401138 1.381887 0.000000 14 H 2.134675 3.385417 3.815426 0.000000 15 H 1.086977 2.167334 3.377899 2.456110 0.000000 16 H 2.167287 1.087161 2.145515 4.267385 2.490692 17 H 3.385235 2.135065 1.088773 4.890549 4.270133 18 C 2.915237 2.513622 1.514337 3.541536 4.001321 19 H 3.460090 2.978638 2.125833 4.196130 4.496951 20 H 3.855742 3.391226 2.157698 4.237039 4.936316 21 C 2.523180 2.929246 2.559759 2.217446 3.495690 22 H 3.031376 3.538135 3.304310 2.572437 3.891001 23 H 3.382490 3.831786 3.303034 2.513260 4.285848 16 17 18 19 20 16 H 0.000000 17 H 2.459896 0.000000 18 C 3.488065 2.220445 0.000000 19 H 3.843107 2.600158 1.098938 0.000000 20 H 4.292192 2.497999 1.097975 1.747514 0.000000 21 C 4.016152 3.540165 1.557668 2.180862 2.203363 22 H 4.585890 4.248397 2.182034 2.281080 2.875130 23 H 4.907380 4.183867 2.204390 2.918868 2.344710 21 22 23 21 C 0.000000 22 H 1.098510 0.000000 23 H 1.098645 1.746019 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755706 -0.683114 -0.897514 2 1 0 0.439901 -1.331379 -1.703138 3 6 0 0.755557 0.700194 -0.882184 4 1 0 0.461440 1.361591 -1.685870 5 8 0 1.797935 1.140077 -0.067133 6 8 0 1.795704 -1.147432 -0.096754 7 6 0 2.588217 -0.007284 0.206415 8 1 0 2.860233 -0.022784 1.265521 9 1 0 3.492783 0.000447 -0.427330 10 6 0 -1.110786 1.367453 0.274870 11 6 0 -0.823291 0.717733 1.462107 12 6 0 -0.804396 -0.693579 1.470976 13 6 0 -1.095326 -1.365081 0.298774 14 1 0 -0.985195 2.447991 0.222417 15 1 0 -0.389733 1.268533 2.292870 16 1 0 -0.350434 -1.221816 2.305724 17 1 0 -0.943469 -2.442278 0.253926 18 6 0 -2.093574 -0.791016 -0.684673 19 1 0 -3.094959 -1.128331 -0.382829 20 1 0 -1.932138 -1.215320 -1.684400 21 6 0 -2.071418 0.765829 -0.730221 22 1 0 -3.078696 1.148745 -0.516937 23 1 0 -1.832983 1.126629 -1.740167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537988 0.9990626 0.9275000 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 649.1579820853 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 -0.000942 -0.000244 0.001133 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490545360 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000764588 -0.000028554 0.000481718 2 1 0.000221146 0.000055870 -0.000126619 3 6 0.001318144 -0.000013334 -0.000113129 4 1 -0.000191862 0.000057124 0.000152236 5 8 -0.000786072 0.000157755 -0.000080639 6 8 0.000453157 0.000124458 -0.000082417 7 6 -0.000177477 -0.000345067 -0.000252755 8 1 -0.000051445 0.000141237 -0.000029480 9 1 0.000079050 -0.000124615 0.000057445 10 6 -0.000157293 -0.000023328 0.000428241 11 6 -0.000039680 0.000113873 -0.000481752 12 6 0.000110488 0.000129586 0.000454651 13 6 0.000080650 -0.000129244 -0.000412742 14 1 0.000181557 -0.000041509 -0.000091056 15 1 -0.000024999 0.000027327 0.000040278 16 1 -0.000013690 0.000024728 -0.000016925 17 1 -0.000157638 -0.000043591 0.000086745 18 6 -0.000241851 0.000077245 0.000034368 19 1 -0.000010937 0.000000766 -0.000148243 20 1 0.000145019 0.000028298 -0.000026603 21 6 0.000201890 -0.000125762 -0.000033392 22 1 -0.000030397 -0.000060788 0.000171042 23 1 -0.000143171 -0.000002473 -0.000010972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318144 RMS 0.000269931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661289 RMS 0.000095235 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00006 0.00076 0.00327 0.00469 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02302 Eigenvalues --- 0.02375 0.02529 0.02834 0.03217 0.03518 Eigenvalues --- 0.03612 0.04080 0.04362 0.04647 0.05187 Eigenvalues --- 0.05190 0.05474 0.07200 0.07201 0.07503 Eigenvalues --- 0.07547 0.07938 0.08524 0.09186 0.09446 Eigenvalues --- 0.09537 0.10067 0.10656 0.10962 0.11801 Eigenvalues --- 0.11867 0.12631 0.14563 0.18590 0.18977 Eigenvalues --- 0.23108 0.25508 0.25736 0.25884 0.28653 Eigenvalues --- 0.29157 0.29884 0.30411 0.31511 0.31909 Eigenvalues --- 0.31949 0.32735 0.33957 0.35266 0.35273 Eigenvalues --- 0.35973 0.36064 0.37227 0.38793 0.39078 Eigenvalues --- 0.41546 0.41572 0.43839 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 -0.56210 -0.56113 0.17551 -0.17478 0.15361 D10 R2 D44 D61 D49 1 -0.15347 0.12382 0.11839 -0.11707 -0.11260 RFO step: Lambda0=6.102705950D-08 Lambda=-1.43255341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08591481 RMS(Int)= 0.00799624 Iteration 2 RMS(Cart)= 0.00797211 RMS(Int)= 0.00129411 Iteration 3 RMS(Cart)= 0.00006940 RMS(Int)= 0.00129239 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04319 -0.00001 0.00000 -0.00187 -0.00187 2.04131 R2 2.61423 0.00003 0.00000 -0.00091 -0.00207 2.61216 R3 2.63100 0.00007 0.00000 -0.01601 -0.01585 2.61515 R4 4.35970 0.00003 0.00000 0.09685 0.09677 4.45648 R5 2.04393 -0.00002 0.00000 0.00090 0.00090 2.04483 R6 2.63504 -0.00066 0.00000 0.00918 0.00854 2.64358 R7 4.33701 0.00006 0.00000 -0.08013 -0.08034 4.25667 R8 2.68302 0.00017 0.00000 -0.00550 -0.00522 2.67780 R9 2.68576 -0.00028 0.00000 0.01032 0.01118 2.69693 R10 2.06659 -0.00005 0.00000 0.00204 0.00204 2.06862 R11 2.08721 0.00003 0.00000 -0.00231 -0.00231 2.08490 R12 2.61461 -0.00035 0.00000 0.00418 0.00452 2.61912 R13 2.05806 -0.00002 0.00000 -0.00023 -0.00023 2.05783 R14 2.86278 0.00002 0.00000 0.00175 0.00164 2.86442 R15 2.66728 0.00001 0.00000 0.00008 0.00086 2.66815 R16 2.05409 0.00003 0.00000 -0.00014 -0.00014 2.05395 R17 2.61139 0.00036 0.00000 -0.00424 -0.00383 2.60756 R18 2.05444 -0.00003 0.00000 0.00071 0.00071 2.05515 R19 2.05748 0.00002 0.00000 0.00023 0.00023 2.05771 R20 2.86168 0.00006 0.00000 -0.00211 -0.00224 2.85944 R21 2.07669 -0.00003 0.00000 0.00016 0.00016 2.07685 R22 2.07487 0.00003 0.00000 0.00179 0.00179 2.07666 R23 2.94357 -0.00013 0.00000 0.00116 0.00085 2.94442 R24 2.07588 0.00005 0.00000 -0.00024 -0.00024 2.07565 R25 2.07614 -0.00002 0.00000 -0.00168 -0.00168 2.07446 A1 2.22404 -0.00003 0.00000 0.01203 0.01091 2.23494 A2 2.03396 0.00001 0.00000 0.00027 0.00090 2.03486 A3 1.54558 0.00004 0.00000 -0.04497 -0.04374 1.50183 A4 1.90412 -0.00007 0.00000 0.00792 0.00742 1.91154 A5 1.86476 0.00005 0.00000 -0.02271 -0.02540 1.83936 A6 1.77472 0.00009 0.00000 0.03511 0.03717 1.81189 A7 2.21837 0.00001 0.00000 -0.01513 -0.01597 2.20240 A8 1.89847 0.00017 0.00000 0.00020 -0.00110 1.89737 A9 1.87171 -0.00006 0.00000 0.02408 0.02180 1.89352 A10 2.03163 -0.00007 0.00000 -0.01656 -0.01630 2.01533 A11 1.54649 -0.00004 0.00000 0.03842 0.03945 1.58594 A12 1.79415 -0.00012 0.00000 -0.01029 -0.00832 1.78583 A13 1.84812 -0.00009 0.00000 0.01719 0.01239 1.86051 A14 1.84593 -0.00013 0.00000 0.01186 0.00896 1.85490 A15 1.87215 0.00011 0.00000 0.00819 0.00600 1.87814 A16 1.91399 -0.00016 0.00000 0.00839 0.00884 1.92283 A17 1.91734 0.00011 0.00000 -0.00287 -0.00222 1.91512 A18 1.91125 0.00002 0.00000 -0.00810 -0.00780 1.90345 A19 1.91761 -0.00005 0.00000 -0.00123 -0.00048 1.91712 A20 1.93059 -0.00003 0.00000 -0.00401 -0.00406 1.92652 A21 1.69824 0.00001 0.00000 0.03235 0.03308 1.73132 A22 1.74203 -0.00008 0.00000 -0.01831 -0.01778 1.72425 A23 1.63656 0.00002 0.00000 0.03612 0.03543 1.67199 A24 2.07519 0.00000 0.00000 0.00034 0.00045 2.07563 A25 2.11131 -0.00001 0.00000 -0.02379 -0.02654 2.08477 A26 2.02105 0.00003 0.00000 0.00220 0.00334 2.02439 A27 2.06884 0.00011 0.00000 -0.00725 -0.00858 2.06027 A28 2.09526 -0.00006 0.00000 0.00642 0.00705 2.10231 A29 2.09039 -0.00005 0.00000 0.00159 0.00227 2.09266 A30 2.06887 -0.00012 0.00000 0.00810 0.00685 2.07571 A31 2.09007 0.00005 0.00000 -0.00118 -0.00053 2.08954 A32 2.09800 0.00007 0.00000 -0.00655 -0.00595 2.09205 A33 1.69844 -0.00006 0.00000 -0.02149 -0.02066 1.67777 A34 1.73067 0.00006 0.00000 0.01523 0.01570 1.74637 A35 1.65097 0.00005 0.00000 -0.04163 -0.04243 1.60854 A36 2.07869 0.00002 0.00000 0.00026 0.00044 2.07913 A37 2.10070 -0.00003 0.00000 0.02504 0.02234 2.12304 A38 2.02667 -0.00001 0.00000 -0.00514 -0.00396 2.02271 A39 1.88173 0.00006 0.00000 0.01057 0.01253 1.89426 A40 1.92612 0.00001 0.00000 -0.00843 -0.00641 1.91971 A41 1.96980 -0.00008 0.00000 0.00241 -0.00401 1.96579 A42 1.83947 -0.00001 0.00000 -0.00656 -0.00753 1.83194 A43 1.90475 0.00000 0.00000 -0.00004 0.00212 1.90686 A44 1.93641 0.00003 0.00000 0.00183 0.00347 1.93988 A45 1.96768 0.00012 0.00000 0.00384 -0.00284 1.96483 A46 1.89041 -0.00005 0.00000 -0.01304 -0.01117 1.87925 A47 1.91969 0.00001 0.00000 0.00654 0.00880 1.92849 A48 1.90675 -0.00005 0.00000 -0.00132 0.00077 1.90752 A49 1.93713 -0.00007 0.00000 -0.00253 -0.00070 1.93643 A50 1.83694 0.00003 0.00000 0.00628 0.00528 1.84222 D1 -0.02890 0.00021 0.00000 -0.03713 -0.03719 -0.06609 D2 -2.60819 0.00002 0.00000 0.02713 0.02657 -2.58163 D3 1.74614 0.00011 0.00000 0.02735 0.02618 1.77232 D4 2.57789 0.00003 0.00000 0.00373 0.00400 2.58189 D5 -0.00141 -0.00016 0.00000 0.06799 0.06776 0.06635 D6 -1.93026 -0.00007 0.00000 0.06822 0.06737 -1.86289 D7 -1.79954 0.00013 0.00000 0.03677 0.03766 -1.76188 D8 1.90435 -0.00006 0.00000 0.10102 0.10142 2.00577 D9 -0.02450 0.00003 0.00000 0.10125 0.10103 0.07653 D10 2.48396 -0.00007 0.00000 0.06176 0.06104 2.54500 D11 -0.18818 0.00010 0.00000 0.02217 0.02197 -0.16620 D12 -2.15387 0.00003 0.00000 0.02850 0.03021 -2.12366 D13 3.05825 0.00003 0.00000 -0.07640 -0.07671 2.98154 D14 0.94369 0.00000 0.00000 -0.07473 -0.07537 0.86831 D15 -1.10547 0.00000 0.00000 -0.06280 -0.06436 -1.16984 D16 -0.97572 0.00001 0.00000 -0.08495 -0.08407 -1.05979 D17 -3.09028 -0.00001 0.00000 -0.08328 -0.08274 3.11017 D18 1.14375 -0.00001 0.00000 -0.07136 -0.07173 1.07202 D19 1.01938 0.00000 0.00000 -0.06950 -0.06985 0.94953 D20 -1.09517 -0.00002 0.00000 -0.06783 -0.06852 -1.16369 D21 3.13885 -0.00003 0.00000 -0.05590 -0.05750 3.08135 D22 0.19071 0.00013 0.00000 -0.12826 -0.12827 0.06244 D23 -2.45623 -0.00006 0.00000 -0.07152 -0.07159 -2.52782 D24 2.17111 0.00006 0.00000 -0.10586 -0.10804 2.06306 D25 1.01758 0.00005 0.00000 -0.08933 -0.09005 0.92753 D26 3.13127 0.00003 0.00000 -0.08459 -0.08512 3.04615 D27 -1.10987 0.00005 0.00000 -0.07707 -0.07680 -1.18667 D28 -3.02060 0.00003 0.00000 -0.08577 -0.08565 -3.10625 D29 -0.90691 0.00001 0.00000 -0.08102 -0.08071 -0.98762 D30 1.13513 0.00003 0.00000 -0.07351 -0.07239 1.06274 D31 -0.98232 -0.00006 0.00000 -0.09440 -0.09359 -1.07591 D32 1.13137 -0.00008 0.00000 -0.08966 -0.08866 1.04271 D33 -3.10978 -0.00006 0.00000 -0.08214 -0.08033 3.09307 D34 -0.30572 -0.00010 0.00000 0.14271 0.14224 -0.16348 D35 -2.37990 -0.00010 0.00000 0.14303 0.14316 -2.23674 D36 1.77795 -0.00003 0.00000 0.14445 0.14394 1.92189 D37 0.30451 -0.00002 0.00000 -0.10200 -0.10175 0.20276 D38 2.38046 -0.00014 0.00000 -0.09171 -0.09206 2.28840 D39 -1.77899 -0.00019 0.00000 -0.10269 -0.10235 -1.88134 D40 -1.14598 -0.00006 0.00000 -0.02072 -0.01975 -1.16573 D41 1.74007 -0.00002 0.00000 -0.01721 -0.01617 1.72389 D42 -2.98702 0.00002 0.00000 -0.01893 -0.01914 -3.00617 D43 -0.10097 0.00006 0.00000 -0.01542 -0.01557 -0.11654 D44 0.57960 -0.00003 0.00000 0.03715 0.03596 0.61556 D45 -2.81753 0.00001 0.00000 0.04066 0.03954 -2.77800 D46 1.25058 0.00000 0.00000 -0.11075 -0.11179 1.13879 D47 -2.92052 -0.00002 0.00000 -0.11893 -0.12019 -3.04071 D48 -0.92156 0.00000 0.00000 -0.11519 -0.11547 -1.03704 D49 -0.50942 -0.00003 0.00000 -0.16713 -0.16683 -0.67626 D50 1.60266 -0.00005 0.00000 -0.17531 -0.17523 1.42743 D51 -2.68157 -0.00003 0.00000 -0.17157 -0.17052 -2.85209 D52 3.04473 -0.00007 0.00000 -0.11251 -0.11290 2.93184 D53 -1.12637 -0.00009 0.00000 -0.12070 -0.12130 -1.24766 D54 0.87259 -0.00007 0.00000 -0.11696 -0.11659 0.75601 D55 -0.01821 0.00003 0.00000 0.02920 0.02915 0.01094 D56 2.87982 0.00002 0.00000 0.02996 0.03003 2.90984 D57 -2.90499 -0.00001 0.00000 0.02497 0.02486 -2.88012 D58 -0.00697 -0.00002 0.00000 0.02573 0.02574 0.01878 D59 1.15883 -0.00001 0.00000 -0.02590 -0.02673 1.13211 D60 2.98760 0.00003 0.00000 -0.02098 -0.02070 2.96690 D61 -0.58153 -0.00002 0.00000 0.03076 0.03187 -0.54967 D62 -1.73805 -0.00001 0.00000 -0.02745 -0.02839 -1.76644 D63 0.09072 0.00004 0.00000 -0.02253 -0.02237 0.06836 D64 2.80477 -0.00002 0.00000 0.02921 0.03021 2.83498 D65 3.00206 0.00003 0.00000 -0.12510 -0.12389 2.87817 D66 1.00151 0.00000 0.00000 -0.11875 -0.11849 0.88302 D67 -1.17616 0.00002 0.00000 -0.11645 -0.11520 -1.29136 D68 -1.51400 -0.00002 0.00000 -0.17092 -0.17090 -1.68489 D69 2.76864 -0.00005 0.00000 -0.16458 -0.16549 2.60315 D70 0.59097 -0.00003 0.00000 -0.16228 -0.16220 0.42877 D71 1.21225 -0.00006 0.00000 -0.11967 -0.11915 1.09310 D72 -0.78830 -0.00009 0.00000 -0.11333 -0.11375 -0.90204 D73 -2.96597 -0.00007 0.00000 -0.11103 -0.11045 -3.07642 D74 -0.05588 0.00002 0.00000 0.21294 0.21268 0.15680 D75 -2.15862 0.00003 0.00000 0.22785 0.22807 -1.93055 D76 2.10667 0.00006 0.00000 0.22246 0.22160 2.32827 D77 2.03589 0.00004 0.00000 0.22779 0.22737 2.26326 D78 -0.06686 0.00006 0.00000 0.24270 0.24276 0.17590 D79 -2.08475 0.00009 0.00000 0.23731 0.23629 -1.84847 D80 -2.22793 0.00005 0.00000 0.22085 0.22146 -2.00647 D81 1.95251 0.00006 0.00000 0.23576 0.23685 2.18936 D82 -0.06539 0.00009 0.00000 0.23037 0.23039 0.16500 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.409120 0.001800 NO RMS Displacement 0.088913 0.001200 NO Predicted change in Energy=-1.518300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737951 -0.720966 -0.873886 2 1 0 0.398210 -1.422493 -1.621750 3 6 0 0.687807 0.659790 -0.915638 4 1 0 0.343921 1.261794 -1.746435 5 8 0 1.787404 1.170105 -0.217464 6 8 0 1.804255 -1.121469 -0.087940 7 6 0 2.563919 0.055362 0.185463 8 1 0 2.769259 0.106801 1.259469 9 1 0 3.507682 0.032970 -0.385539 10 6 0 -1.045470 1.350193 0.346507 11 6 0 -0.738966 0.688147 1.524936 12 6 0 -0.804668 -0.722236 1.530415 13 6 0 -1.155563 -1.378618 0.368496 14 1 0 -0.877336 2.424433 0.286837 15 1 0 -0.238105 1.210378 2.335969 16 1 0 -0.368352 -1.279133 2.356389 17 1 0 -1.049249 -2.461156 0.318526 18 6 0 -2.101593 -0.760420 -0.637727 19 1 0 -3.112714 -1.148399 -0.450770 20 1 0 -1.848988 -1.103209 -1.650798 21 6 0 -2.125883 0.795596 -0.560537 22 1 0 -3.095805 1.124148 -0.163356 23 1 0 -2.052287 1.239444 -1.561861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080215 0.000000 3 C 1.382297 2.217739 0.000000 4 H 2.201803 2.687730 1.082077 0.000000 5 O 2.260175 3.259363 1.398921 2.104710 0.000000 6 O 1.383878 2.102416 2.259298 3.250097 2.295294 7 C 2.249237 3.184395 2.257776 3.180582 1.417031 8 H 3.059839 4.032621 3.060936 4.031344 2.067846 9 H 2.911754 3.649028 2.936938 3.656697 2.068981 10 C 2.993267 3.694054 2.252535 2.513688 2.894075 11 C 3.149798 3.955957 2.827169 3.493363 3.106571 12 C 2.856631 3.445783 3.181298 3.999173 3.654432 13 C 2.358266 2.525314 3.033500 3.700427 3.937054 14 H 3.721554 4.479795 2.647562 2.641476 2.988059 15 H 3.871169 4.795878 3.425407 4.124006 3.259498 16 H 3.459789 4.053857 3.947285 4.878197 4.155812 17 H 2.764814 2.634127 3.778999 4.479436 4.638959 18 C 2.849621 2.766885 3.142448 3.361416 4.362091 19 H 3.897351 3.711186 4.234337 4.408639 5.425960 20 H 2.727995 2.269952 3.175524 3.226644 4.521697 21 C 3.255717 3.523795 2.839259 2.779141 3.946108 22 H 4.313582 4.562942 3.885522 3.789037 4.883725 23 H 3.478785 3.618623 2.874321 2.403410 4.068837 6 7 8 9 10 6 O 0.000000 7 C 1.427155 0.000000 8 H 2.062860 1.094668 0.000000 9 H 2.079172 1.103283 1.804652 0.000000 10 C 3.797208 3.837995 4.114812 4.796057 0.000000 11 C 3.513410 3.619896 3.565961 4.702466 1.385981 12 C 3.095956 3.709573 3.678814 4.778868 2.398872 13 C 3.005825 3.990532 4.290050 4.930213 2.731119 14 H 4.461482 4.179116 4.428893 5.039799 1.088954 15 H 3.934982 3.716191 3.379493 4.777428 2.151591 16 H 3.274114 3.884844 3.601201 4.925791 3.378086 17 H 3.178437 4.405173 4.696890 5.242327 3.811454 18 C 3.960842 4.807301 5.298737 5.670717 2.557107 19 H 4.930411 5.837636 6.252843 6.725290 3.339477 20 H 3.973543 4.918119 5.591241 5.620115 3.264054 21 C 4.398235 4.806111 5.267758 5.687642 1.515784 22 H 5.390648 5.770308 6.120327 6.696722 2.124837 23 H 4.755972 5.075879 5.700008 5.809696 2.160513 11 12 13 14 15 11 C 0.000000 12 C 1.411923 0.000000 13 C 2.404667 1.379863 0.000000 14 H 2.136990 3.384272 3.814089 0.000000 15 H 1.086905 2.169080 3.378695 2.466068 0.000000 16 H 2.167685 1.087538 2.140401 4.272998 2.492999 17 H 3.386711 2.133620 1.088893 4.888716 4.267106 18 C 2.938061 2.526719 1.513150 3.535097 4.024860 19 H 3.593187 3.071446 2.134159 4.278563 4.646840 20 H 3.811350 3.369846 2.152727 4.140386 4.882821 21 C 2.506847 2.901983 2.555744 2.220366 3.482169 22 H 2.931743 3.395189 3.211113 2.610559 3.797435 23 H 3.399567 3.868709 3.374113 2.490461 4.299440 16 17 18 19 20 16 H 0.000000 17 H 2.452281 0.000000 18 C 3.498273 2.216834 0.000000 19 H 3.927945 2.563793 1.099021 0.000000 20 H 4.275603 2.522269 1.098921 1.743305 0.000000 21 C 3.987715 3.540950 1.558118 2.182887 2.206988 22 H 4.423107 4.156322 2.182907 2.290712 2.954346 23 H 4.952933 4.270408 2.203613 2.839158 2.353139 21 22 23 21 C 0.000000 22 H 1.098385 0.000000 23 H 1.097755 1.748725 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767905 -0.683164 -0.916350 2 1 0 0.444046 -1.331959 -1.717002 3 6 0 0.744272 0.698363 -0.876752 4 1 0 0.442901 1.355541 -1.681851 5 8 0 1.825749 1.143888 -0.109357 6 8 0 1.796386 -1.151204 -0.117423 7 6 0 2.566279 -0.008338 0.253918 8 1 0 2.731823 -0.025018 1.335868 9 1 0 3.530367 -0.015851 -0.282468 10 6 0 -1.022688 1.347464 0.360357 11 6 0 -0.772872 0.610450 1.507242 12 6 0 -0.864149 -0.796143 1.425440 13 6 0 -1.182707 -1.375036 0.214067 14 1 0 -0.833084 2.419725 0.371626 15 1 0 -0.293652 1.073283 2.366018 16 1 0 -0.469434 -1.409888 2.231825 17 1 0 -1.094114 -2.454619 0.102977 18 6 0 -2.078779 -0.679070 -0.787087 19 1 0 -3.103067 -1.056920 -0.660950 20 1 0 -1.794332 -0.966064 -1.809022 21 6 0 -2.077912 0.869775 -0.617353 22 1 0 -3.056056 1.193708 -0.236891 23 1 0 -1.958580 1.370792 -1.586789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9455224 0.9975402 0.9278102 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 648.7839587146 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= 1.12D-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= 0.999517 -0.029829 0.001221 0.008651 Ang= -3.56 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) = -500.490243713 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.002372703 -0.000749109 0.000184601 2 1 0.000157952 0.000058296 -0.000160865 3 6 0.003022796 0.000700259 -0.000801296 4 1 -0.000295094 0.000174416 0.000325458 5 8 -0.002864029 0.000645032 0.000481744 6 8 0.001593482 0.001348301 0.000336552 7 6 0.000371340 -0.001889929 -0.000140987 8 1 0.000078419 0.000372363 -0.000034192 9 1 0.000152814 -0.000446170 0.000038639 10 6 -0.000343874 0.000391892 0.001203632 11 6 0.000094256 -0.000065996 -0.001271607 12 6 0.000401257 0.000646115 0.001357962 13 6 0.000290139 -0.000865918 -0.001176386 14 1 0.000177733 -0.000048099 -0.000012381 15 1 0.000050900 0.000025726 0.000062893 16 1 0.000052123 0.000080705 -0.000087807 17 1 -0.000185219 -0.000090219 0.000247526 18 6 -0.000776788 0.000704748 -0.000177307 19 1 -0.000032978 0.000384212 0.000228216 20 1 -0.000095369 0.000092985 -0.000184304 21 6 0.000562028 -0.000949279 -0.000410816 22 1 -0.000201040 -0.000203184 0.000085699 23 1 0.000161853 -0.000317148 -0.000094975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022796 RMS 0.000810625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380034 RMS 0.000301990 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00062 0.00087 0.00326 0.00469 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02377 0.02529 0.02834 0.03215 0.03522 Eigenvalues --- 0.03611 0.04078 0.04362 0.04643 0.05183 Eigenvalues --- 0.05185 0.05469 0.07192 0.07201 0.07503 Eigenvalues --- 0.07547 0.07939 0.08522 0.09174 0.09493 Eigenvalues --- 0.09536 0.10088 0.10656 0.10967 0.11799 Eigenvalues --- 0.11867 0.12655 0.14553 0.18550 0.18972 Eigenvalues --- 0.23309 0.25499 0.25835 0.25962 0.28628 Eigenvalues --- 0.29528 0.29891 0.30409 0.31509 0.31907 Eigenvalues --- 0.32018 0.32735 0.33957 0.35267 0.35274 Eigenvalues --- 0.35974 0.36064 0.37358 0.38794 0.39095 Eigenvalues --- 0.41545 0.41633 0.43832 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 -0.56385 -0.55936 0.17615 -0.17342 0.15516 D10 R2 D61 D44 D3 1 -0.15158 0.12404 -0.11862 0.11664 0.11487 RFO step: Lambda0=2.903276786D-10 Lambda=-4.92135176D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04093870 RMS(Int)= 0.00109018 Iteration 2 RMS(Cart)= 0.00142255 RMS(Int)= 0.00035708 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00035708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04131 0.00002 0.00000 0.00173 0.00173 2.04304 R2 2.61216 0.00038 0.00000 0.00258 0.00242 2.61459 R3 2.61515 0.00088 0.00000 0.01423 0.01442 2.62957 R4 4.45648 -0.00010 0.00000 -0.08381 -0.08383 4.37264 R5 2.04483 -0.00006 0.00000 -0.00118 -0.00118 2.04365 R6 2.64358 -0.00130 0.00000 -0.01060 -0.01080 2.63278 R7 4.25667 -0.00014 0.00000 0.07093 0.07086 4.32754 R8 2.67780 0.00138 0.00000 0.00817 0.00802 2.68582 R9 2.69693 -0.00108 0.00000 -0.01256 -0.01240 2.68453 R10 2.06862 0.00000 0.00000 -0.00147 -0.00147 2.06715 R11 2.08490 0.00012 0.00000 0.00184 0.00184 2.08674 R12 2.61912 -0.00080 0.00000 -0.00546 -0.00536 2.61376 R13 2.05783 -0.00002 0.00000 -0.00021 -0.00021 2.05762 R14 2.86442 0.00038 0.00000 -0.00144 -0.00149 2.86293 R15 2.66815 -0.00024 0.00000 -0.00148 -0.00121 2.66694 R16 2.05395 0.00008 0.00000 0.00040 0.00040 2.05435 R17 2.60756 0.00112 0.00000 0.00546 0.00561 2.61318 R18 2.05515 -0.00009 0.00000 -0.00077 -0.00077 2.05437 R19 2.05771 0.00006 0.00000 0.00020 0.00020 2.05791 R20 2.85944 0.00056 0.00000 0.00317 0.00312 2.86256 R21 2.07685 -0.00007 0.00000 -0.00066 -0.00066 2.07619 R22 2.07666 0.00012 0.00000 -0.00042 -0.00042 2.07624 R23 2.94442 -0.00084 0.00000 -0.00195 -0.00207 2.94234 R24 2.07565 0.00015 0.00000 0.00082 0.00082 2.07646 R25 2.07446 -0.00003 0.00000 0.00047 0.00047 2.07493 A1 2.23494 0.00006 0.00000 -0.00903 -0.00981 2.22514 A2 2.03486 0.00026 0.00000 -0.00290 -0.00297 2.03188 A3 1.50183 0.00005 0.00000 0.03167 0.03201 1.53384 A4 1.91154 -0.00046 0.00000 -0.00944 -0.00984 1.90170 A5 1.83936 0.00014 0.00000 0.02430 0.02372 1.86307 A6 1.81189 0.00018 0.00000 -0.01502 -0.01434 1.79755 A7 2.20240 0.00004 0.00000 0.01633 0.01561 2.21801 A8 1.89737 0.00035 0.00000 0.00658 0.00559 1.90295 A9 1.89352 -0.00017 0.00000 -0.02006 -0.02043 1.87309 A10 2.01533 -0.00001 0.00000 0.01412 0.01370 2.02903 A11 1.58594 -0.00005 0.00000 -0.03096 -0.03055 1.55539 A12 1.78583 -0.00045 0.00000 -0.00782 -0.00729 1.77854 A13 1.86051 0.00003 0.00000 -0.00755 -0.00953 1.85098 A14 1.85490 0.00025 0.00000 -0.00170 -0.00280 1.85209 A15 1.87814 -0.00019 0.00000 -0.00284 -0.00400 1.87414 A16 1.92283 -0.00027 0.00000 -0.01039 -0.01007 1.91275 A17 1.91512 0.00047 0.00000 0.00256 0.00282 1.91794 A18 1.90345 0.00023 0.00000 0.00847 0.00874 1.91220 A19 1.91712 -0.00016 0.00000 -0.00002 0.00026 1.91739 A20 1.92652 -0.00009 0.00000 0.00213 0.00210 1.92862 A21 1.73132 -0.00006 0.00000 -0.02485 -0.02474 1.70658 A22 1.72425 -0.00011 0.00000 0.00564 0.00577 1.73001 A23 1.67199 0.00001 0.00000 -0.01682 -0.01679 1.65521 A24 2.07563 -0.00006 0.00000 0.00164 0.00157 2.07721 A25 2.08477 -0.00006 0.00000 0.01394 0.01317 2.09795 A26 2.02439 0.00021 0.00000 0.00146 0.00151 2.02590 A27 2.06027 0.00036 0.00000 0.00724 0.00702 2.06729 A28 2.10231 -0.00018 0.00000 -0.00387 -0.00377 2.09854 A29 2.09266 -0.00016 0.00000 -0.00235 -0.00225 2.09041 A30 2.07571 -0.00024 0.00000 -0.00482 -0.00498 2.07073 A31 2.08954 0.00009 0.00000 0.00065 0.00073 2.09027 A32 2.09205 0.00015 0.00000 0.00276 0.00283 2.09488 A33 1.67777 -0.00031 0.00000 0.01363 0.01378 1.69155 A34 1.74637 0.00021 0.00000 -0.00356 -0.00345 1.74292 A35 1.60854 0.00015 0.00000 0.02305 0.02295 1.63149 A36 2.07913 -0.00001 0.00000 -0.00235 -0.00239 2.07674 A37 2.12304 -0.00018 0.00000 -0.00977 -0.01043 2.11261 A38 2.02271 0.00016 0.00000 -0.00009 -0.00004 2.02267 A39 1.89426 0.00021 0.00000 -0.00434 -0.00399 1.89027 A40 1.91971 0.00013 0.00000 0.00052 0.00087 1.92059 A41 1.96579 -0.00018 0.00000 0.00374 0.00263 1.96842 A42 1.83194 0.00006 0.00000 0.00501 0.00484 1.83678 A43 1.90686 -0.00015 0.00000 -0.00186 -0.00148 1.90538 A44 1.93988 -0.00005 0.00000 -0.00310 -0.00281 1.93708 A45 1.96483 0.00045 0.00000 0.00563 0.00449 1.96933 A46 1.87925 -0.00011 0.00000 0.00223 0.00255 1.88180 A47 1.92849 0.00005 0.00000 -0.00250 -0.00211 1.92638 A48 1.90752 -0.00031 0.00000 -0.00375 -0.00337 1.90415 A49 1.93643 -0.00028 0.00000 -0.00069 -0.00040 1.93603 A50 1.84222 0.00019 0.00000 -0.00134 -0.00151 1.84070 D1 -0.06609 0.00040 0.00000 0.06300 0.06297 -0.00312 D2 -2.58163 -0.00024 0.00000 -0.00273 -0.00313 -2.58475 D3 1.77232 0.00021 0.00000 0.01294 0.01253 1.78485 D4 2.58189 0.00012 0.00000 0.01391 0.01410 2.59599 D5 0.06635 -0.00052 0.00000 -0.05182 -0.05200 0.01435 D6 -1.86289 -0.00007 0.00000 -0.03615 -0.03634 -1.89923 D7 -1.76188 0.00019 0.00000 0.00444 0.00476 -1.75712 D8 2.00577 -0.00044 0.00000 -0.06129 -0.06134 1.94443 D9 0.07653 0.00000 0.00000 -0.04562 -0.04568 0.03085 D10 2.54500 -0.00005 0.00000 -0.05551 -0.05587 2.48913 D11 -0.16620 0.00022 0.00000 -0.01105 -0.01119 -0.17740 D12 -2.12366 0.00016 0.00000 -0.02756 -0.02725 -2.15091 D13 2.98154 0.00004 0.00000 0.03368 0.03336 3.01489 D14 0.86831 0.00008 0.00000 0.03326 0.03291 0.90122 D15 -1.16984 -0.00015 0.00000 0.02879 0.02836 -1.14148 D16 -1.05979 0.00014 0.00000 0.03681 0.03730 -1.02249 D17 3.11017 0.00018 0.00000 0.03638 0.03685 -3.13616 D18 1.07202 -0.00005 0.00000 0.03192 0.03230 1.10432 D19 0.94953 -0.00024 0.00000 0.02975 0.02960 0.97913 D20 -1.16369 -0.00020 0.00000 0.02932 0.02915 -1.13454 D21 3.08135 -0.00043 0.00000 0.02485 0.02460 3.10594 D22 0.06244 0.00048 0.00000 0.09220 0.09215 0.15459 D23 -2.52782 -0.00008 0.00000 0.03309 0.03292 -2.49491 D24 2.06306 0.00021 0.00000 0.06848 0.06790 2.13096 D25 0.92753 0.00019 0.00000 0.04252 0.04208 0.96961 D26 3.04615 0.00007 0.00000 0.03888 0.03848 3.08463 D27 -1.18667 0.00027 0.00000 0.03767 0.03732 -1.14935 D28 -3.10625 0.00016 0.00000 0.04090 0.04100 -3.06524 D29 -0.98762 0.00004 0.00000 0.03726 0.03740 -0.95022 D30 1.06274 0.00024 0.00000 0.03605 0.03624 1.09898 D31 -1.07591 0.00008 0.00000 0.04670 0.04699 -1.02892 D32 1.04271 -0.00004 0.00000 0.04307 0.04339 1.08610 D33 3.09307 0.00016 0.00000 0.04185 0.04223 3.13530 D34 -0.16348 -0.00036 0.00000 -0.09914 -0.09912 -0.26260 D35 -2.23674 -0.00037 0.00000 -0.10180 -0.10164 -2.33838 D36 1.92189 -0.00040 0.00000 -0.09939 -0.09957 1.82232 D37 0.20276 0.00005 0.00000 0.06871 0.06865 0.27141 D38 2.28840 -0.00026 0.00000 0.05938 0.05916 2.34755 D39 -1.88134 -0.00032 0.00000 0.06732 0.06748 -1.81386 D40 -1.16573 -0.00020 0.00000 0.00575 0.00595 -1.15978 D41 1.72389 -0.00010 0.00000 0.00992 0.01013 1.73402 D42 -3.00617 -0.00001 0.00000 0.01389 0.01386 -2.99231 D43 -0.11654 0.00009 0.00000 0.01806 0.01803 -0.09851 D44 0.61556 -0.00025 0.00000 -0.02538 -0.02560 0.58996 D45 -2.77800 -0.00015 0.00000 -0.02121 -0.02142 -2.79942 D46 1.13879 0.00011 0.00000 0.03922 0.03895 1.17774 D47 -3.04071 -0.00007 0.00000 0.03951 0.03923 -3.00148 D48 -1.03704 0.00011 0.00000 0.03786 0.03775 -0.99929 D49 -0.67626 0.00020 0.00000 0.07520 0.07526 -0.60100 D50 1.42743 0.00001 0.00000 0.07549 0.07555 1.50297 D51 -2.85209 0.00020 0.00000 0.07384 0.07406 -2.77802 D52 2.93184 0.00003 0.00000 0.03713 0.03702 2.96886 D53 -1.24766 -0.00015 0.00000 0.03742 0.03731 -1.21035 D54 0.75601 0.00003 0.00000 0.03577 0.03583 0.79183 D55 0.01094 -0.00001 0.00000 -0.00017 -0.00016 0.01078 D56 2.90984 0.00002 0.00000 -0.00626 -0.00624 2.90360 D57 -2.88012 -0.00011 0.00000 -0.00408 -0.00408 -2.88421 D58 0.01878 -0.00007 0.00000 -0.01017 -0.01016 0.00861 D59 1.13211 0.00004 0.00000 0.01217 0.01200 1.14411 D60 2.96690 0.00010 0.00000 0.01564 0.01566 2.98256 D61 -0.54967 0.00008 0.00000 -0.02209 -0.02188 -0.57155 D62 -1.76644 0.00001 0.00000 0.01857 0.01840 -1.74804 D63 0.06836 0.00007 0.00000 0.02204 0.02206 0.09041 D64 2.83498 0.00005 0.00000 -0.01569 -0.01549 2.81949 D65 2.87817 0.00041 0.00000 0.04468 0.04492 2.92309 D66 0.88302 0.00016 0.00000 0.04083 0.04090 0.92392 D67 -1.29136 0.00026 0.00000 0.04175 0.04199 -1.24936 D68 -1.68489 0.00012 0.00000 0.07400 0.07397 -1.61092 D69 2.60315 -0.00013 0.00000 0.07015 0.06995 2.67310 D70 0.42877 -0.00003 0.00000 0.07107 0.07104 0.49981 D71 1.09310 0.00007 0.00000 0.03704 0.03714 1.13024 D72 -0.90204 -0.00018 0.00000 0.03319 0.03312 -0.86892 D73 -3.07642 -0.00009 0.00000 0.03411 0.03421 -3.04221 D74 0.15680 -0.00019 0.00000 -0.09083 -0.09088 0.06592 D75 -1.93055 -0.00012 0.00000 -0.09469 -0.09467 -2.02522 D76 2.32827 -0.00001 0.00000 -0.09043 -0.09059 2.23767 D77 2.26326 -0.00014 0.00000 -0.09516 -0.09524 2.16802 D78 0.17590 -0.00008 0.00000 -0.09903 -0.09902 0.07688 D79 -1.84847 0.00004 0.00000 -0.09477 -0.09495 -1.94341 D80 -2.00647 -0.00018 0.00000 -0.09195 -0.09184 -2.09831 D81 2.18936 -0.00012 0.00000 -0.09581 -0.09563 2.09374 D82 0.16500 0.00000 0.00000 -0.09155 -0.09155 0.07344 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.165881 0.001800 NO RMS Displacement 0.040833 0.001200 NO Predicted change in Energy=-3.079281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721752 -0.706043 -0.867740 2 1 0 0.395430 -1.379755 -1.647786 3 6 0 0.709065 0.677298 -0.890062 4 1 0 0.371301 1.313379 -1.696821 5 8 0 1.779764 1.153655 -0.136597 6 8 0 1.788897 -1.135798 -0.084916 7 6 0 2.574178 0.018197 0.179105 8 1 0 2.844377 0.042729 1.238813 9 1 0 3.480902 0.007121 -0.451060 10 6 0 -1.086606 1.362794 0.354895 11 6 0 -0.766343 0.700260 1.526035 12 6 0 -0.792596 -0.710774 1.528924 13 6 0 -1.124154 -1.370000 0.359429 14 1 0 -0.934664 2.439521 0.298727 15 1 0 -0.284565 1.232867 2.342146 16 1 0 -0.337911 -1.257321 2.351356 17 1 0 -1.001940 -2.450994 0.310082 18 6 0 -2.108470 -0.770081 -0.623343 19 1 0 -3.111712 -1.145962 -0.379833 20 1 0 -1.900222 -1.138598 -1.637232 21 6 0 -2.123111 0.786466 -0.587821 22 1 0 -3.111350 1.129144 -0.251136 23 1 0 -1.996591 1.202955 -1.595859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081132 0.000000 3 C 1.383580 2.214493 0.000000 4 H 2.210940 2.693688 1.081454 0.000000 5 O 2.261070 3.258564 1.393205 2.107979 0.000000 6 O 1.391510 2.108040 2.258676 3.256729 2.290055 7 C 2.247641 3.168399 2.248595 3.170057 1.421277 8 H 3.082818 4.043917 3.081290 4.043341 2.063811 9 H 2.880127 3.588275 2.885298 3.595532 2.075404 10 C 3.007505 3.705231 2.290034 2.517434 2.915713 11 C 3.149964 3.968541 2.831056 3.472312 3.074504 12 C 2.835008 3.456939 3.167526 3.982120 3.587073 13 C 2.313903 2.517567 3.018832 3.696630 3.879125 14 H 3.741516 4.488311 2.687098 2.637415 3.034976 15 H 3.882707 4.817442 3.426825 4.092664 3.226747 16 H 3.433565 4.067668 3.917359 4.847599 4.060451 17 H 2.720888 2.633144 3.762193 4.481513 4.575030 18 C 2.841477 2.773211 3.178765 3.412100 4.365323 19 H 3.889348 3.736631 4.264147 4.462533 5.410540 20 H 2.766581 2.308308 3.265596 3.342986 4.587878 21 C 3.224777 3.486988 2.850349 2.780218 3.945993 22 H 4.294273 4.532406 3.899738 3.775289 4.892516 23 H 3.400562 3.520632 2.845178 2.372615 4.048793 6 7 8 9 10 6 O 0.000000 7 C 1.420591 0.000000 8 H 2.062819 1.093888 0.000000 9 H 2.074417 1.104255 1.806130 0.000000 10 C 3.834699 3.903868 4.239872 4.832137 0.000000 11 C 3.534901 3.665858 3.681324 4.735867 1.383144 12 C 3.073960 3.699808 3.725521 4.764294 2.400932 13 C 2.956038 3.954398 4.303296 4.874412 2.733056 14 H 4.510862 4.264868 4.572694 5.096664 1.088845 15 H 3.974978 3.785047 3.524777 4.845947 2.146932 16 H 3.236279 3.850439 3.613148 4.902620 3.378077 17 H 3.110392 4.347722 4.677110 5.168902 3.814991 18 C 3.951345 4.815859 5.353409 5.645778 2.559357 19 H 4.909486 5.830697 6.285539 6.693074 3.306771 20 H 4.002411 4.965633 5.672600 5.628159 3.299621 21 C 4.387690 4.821093 5.344687 5.659598 1.514995 22 H 5.400927 5.809005 6.234656 6.690044 2.126371 23 H 4.699217 5.044411 5.728566 5.722195 2.158486 11 12 13 14 15 11 C 0.000000 12 C 1.411282 0.000000 13 C 2.403118 1.382833 0.000000 14 H 2.135333 3.384956 3.814714 0.000000 15 H 1.087114 2.167295 3.378016 2.460529 0.000000 16 H 2.167218 1.087128 2.144446 4.270368 2.490776 17 H 3.385919 2.134892 1.088999 4.890991 4.267873 18 C 2.929681 2.523350 1.514801 3.539715 4.016535 19 H 3.541416 3.034970 2.132391 4.249197 4.589200 20 H 3.830579 3.381481 2.154642 4.181289 4.906082 21 C 2.513292 2.914208 2.558426 2.220578 3.487726 22 H 2.973438 3.454060 3.250763 2.599500 3.837523 23 H 3.392997 3.856972 3.347297 2.499248 4.294160 16 17 18 19 20 16 H 0.000000 17 H 2.456133 0.000000 18 C 3.495872 2.218369 0.000000 19 H 3.894325 2.574923 1.098671 0.000000 20 H 4.285295 2.514225 1.098701 1.746086 0.000000 21 C 4.000346 3.541807 1.557020 2.180566 2.203818 22 H 4.490005 4.193085 2.179761 2.278743 2.920744 23 H 4.938085 4.239491 2.202539 2.870475 2.343901 21 22 23 21 C 0.000000 22 H 1.098818 0.000000 23 H 1.098003 1.748260 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757547 -0.694037 -0.894721 2 1 0 0.451553 -1.351330 -1.696706 3 6 0 0.752469 0.689530 -0.891523 4 1 0 0.442407 1.342342 -1.696035 5 8 0 1.802305 1.145852 -0.097397 6 8 0 1.798406 -1.144181 -0.088319 7 6 0 2.581128 0.000323 0.220764 8 1 0 2.819330 0.003682 1.288396 9 1 0 3.506397 -0.004109 -0.381928 10 6 0 -1.076513 1.361801 0.311446 11 6 0 -0.795077 0.675877 1.479088 12 6 0 -0.828473 -0.734801 1.454778 13 6 0 -1.127869 -1.370355 0.263704 14 1 0 -0.917553 2.438522 0.280036 15 1 0 -0.335495 1.190556 2.319152 16 1 0 -0.401568 -1.299038 2.280149 17 1 0 -1.009638 -2.450912 0.197836 18 6 0 -2.079049 -0.746829 -0.736844 19 1 0 -3.091056 -1.121569 -0.530711 20 1 0 -1.842134 -1.097625 -1.750726 21 6 0 -2.086958 0.808847 -0.672655 22 1 0 -3.083182 1.150720 -0.359506 23 1 0 -1.927978 1.243258 -1.668457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512790 0.9990180 0.9277611 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 649.0656005160 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= 0.999801 0.018993 -0.001225 -0.006027 Ang= 2.29 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) = -500.490545219 A.U. after 12 cycles NFock= 12 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 0.000357263 0.000362986 0.000024572 2 1 0.000008856 0.000096703 -0.000058648 3 6 -0.000038556 -0.000327446 -0.000055718 4 1 0.000036895 -0.000019321 -0.000035954 5 8 0.000167124 -0.000300622 0.000223486 6 8 -0.000506514 -0.000319932 0.000137292 7 6 -0.000030994 0.000461610 -0.000285754 8 1 0.000011314 -0.000039193 -0.000007200 9 1 0.000012172 0.000071873 -0.000017844 10 6 -0.000099096 -0.000047942 -0.000003058 11 6 0.000064821 0.000123800 0.000050389 12 6 -0.000145190 -0.000238113 -0.000198568 13 6 0.000056321 0.000204109 0.000147132 14 1 -0.000063559 0.000006191 -0.000009369 15 1 -0.000010158 0.000002434 -0.000010318 16 1 0.000025290 -0.000007983 -0.000005621 17 1 0.000045490 0.000021827 -0.000024118 18 6 0.000149818 -0.000202414 -0.000008113 19 1 0.000028346 -0.000034426 0.000079712 20 1 -0.000111609 -0.000078210 0.000031686 21 6 -0.000075891 0.000143888 0.000159898 22 1 0.000013311 0.000112162 -0.000155506 23 1 0.000104547 0.000008019 0.000021621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506514 RMS 0.000154860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373153 RMS 0.000068135 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00059 0.00066 0.00332 0.00483 Eigenvalues --- 0.01345 0.01442 0.01500 0.01601 0.02303 Eigenvalues --- 0.02380 0.02529 0.02836 0.03217 0.03527 Eigenvalues --- 0.03617 0.04080 0.04363 0.04647 0.05188 Eigenvalues --- 0.05189 0.05476 0.07198 0.07201 0.07503 Eigenvalues --- 0.07549 0.07938 0.08524 0.09186 0.09480 Eigenvalues --- 0.09537 0.10074 0.10656 0.10966 0.11803 Eigenvalues --- 0.11868 0.12646 0.14566 0.18595 0.18984 Eigenvalues --- 0.23181 0.25512 0.25817 0.25883 0.28656 Eigenvalues --- 0.29304 0.29886 0.30412 0.31511 0.31910 Eigenvalues --- 0.31979 0.32735 0.33958 0.35267 0.35273 Eigenvalues --- 0.35974 0.36064 0.37277 0.38793 0.39085 Eigenvalues --- 0.41561 0.41597 0.43840 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.56361 0.55933 -0.17560 0.17512 -0.15340 D10 R2 D44 D61 D49 1 0.15189 -0.12385 -0.11779 0.11767 0.11336 RFO step: Lambda0=3.075683086D-07 Lambda=-1.10209206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03385741 RMS(Int)= 0.00092482 Iteration 2 RMS(Cart)= 0.00119808 RMS(Int)= 0.00026574 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00026574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 -0.00002 0.00000 0.00069 0.00069 2.04374 R2 2.61459 -0.00030 0.00000 -0.00055 -0.00067 2.61391 R3 2.62957 -0.00022 0.00000 0.00215 0.00219 2.63177 R4 4.37264 0.00001 0.00000 -0.02144 -0.02146 4.35118 R5 2.04365 0.00000 0.00000 0.00026 0.00026 2.04391 R6 2.63278 0.00001 0.00000 0.00155 0.00150 2.63428 R7 4.32754 0.00008 0.00000 0.01032 0.01028 4.33782 R8 2.68582 -0.00037 0.00000 -0.00569 -0.00570 2.68012 R9 2.68453 0.00024 0.00000 0.00134 0.00137 2.68590 R10 2.06715 -0.00001 0.00000 -0.00173 -0.00173 2.06542 R11 2.08674 0.00002 0.00000 0.00168 0.00168 2.08842 R12 2.61376 0.00001 0.00000 -0.00054 -0.00056 2.61321 R13 2.05762 0.00000 0.00000 0.00018 0.00018 2.05779 R14 2.86293 -0.00011 0.00000 -0.00071 -0.00065 2.86227 R15 2.66694 0.00012 0.00000 0.00046 0.00044 2.66738 R16 2.05435 -0.00001 0.00000 -0.00024 -0.00024 2.05411 R17 2.61318 -0.00023 0.00000 -0.00089 -0.00089 2.61229 R18 2.05437 0.00001 0.00000 -0.00019 -0.00019 2.05419 R19 2.05791 -0.00002 0.00000 -0.00016 -0.00016 2.05775 R20 2.86256 -0.00014 0.00000 -0.00091 -0.00086 2.86170 R21 2.07619 0.00000 0.00000 0.00017 0.00017 2.07636 R22 2.07624 -0.00002 0.00000 -0.00075 -0.00075 2.07549 R23 2.94234 0.00018 0.00000 0.00159 0.00172 2.94406 R24 2.07646 -0.00002 0.00000 -0.00030 -0.00030 2.07616 R25 2.07493 -0.00001 0.00000 0.00056 0.00056 2.07548 A1 2.22514 -0.00007 0.00000 -0.00488 -0.00489 2.22025 A2 2.03188 -0.00003 0.00000 0.00518 0.00548 2.03737 A3 1.53384 0.00004 0.00000 0.01213 0.01222 1.54606 A4 1.90170 0.00012 0.00000 -0.00046 -0.00083 1.90087 A5 1.86307 0.00002 0.00000 0.00412 0.00395 1.86703 A6 1.79755 -0.00014 0.00000 -0.01813 -0.01780 1.77975 A7 2.21801 -0.00002 0.00000 0.00214 0.00221 2.22022 A8 1.90295 0.00000 0.00000 -0.00371 -0.00415 1.89880 A9 1.87309 0.00003 0.00000 -0.00266 -0.00283 1.87026 A10 2.02903 0.00001 0.00000 0.00638 0.00661 2.03564 A11 1.55539 0.00001 0.00000 -0.00611 -0.00608 1.54931 A12 1.77854 -0.00003 0.00000 0.00126 0.00169 1.78023 A13 1.85098 -0.00001 0.00000 -0.00903 -0.01083 1.84014 A14 1.85209 -0.00015 0.00000 -0.01270 -0.01423 1.83787 A15 1.87414 0.00002 0.00000 -0.00402 -0.00535 1.86879 A16 1.91275 -0.00001 0.00000 0.00029 0.00062 1.91338 A17 1.91794 -0.00003 0.00000 0.00107 0.00139 1.91933 A18 1.91220 -0.00006 0.00000 -0.00227 -0.00197 1.91022 A19 1.91739 0.00008 0.00000 0.00173 0.00209 1.91947 A20 1.92862 0.00000 0.00000 0.00299 0.00296 1.93159 A21 1.70658 -0.00004 0.00000 -0.00832 -0.00820 1.69838 A22 1.73001 0.00002 0.00000 0.00554 0.00559 1.73560 A23 1.65521 0.00001 0.00000 -0.00826 -0.00840 1.64680 A24 2.07721 0.00001 0.00000 -0.00033 -0.00036 2.07685 A25 2.09795 0.00004 0.00000 0.00777 0.00756 2.10551 A26 2.02590 -0.00004 0.00000 -0.00258 -0.00241 2.02349 A27 2.06729 -0.00005 0.00000 0.00117 0.00109 2.06838 A28 2.09854 0.00002 0.00000 -0.00157 -0.00153 2.09701 A29 2.09041 0.00003 0.00000 -0.00013 -0.00009 2.09032 A30 2.07073 0.00001 0.00000 -0.00129 -0.00135 2.06938 A31 2.09027 0.00000 0.00000 -0.00043 -0.00040 2.08987 A32 2.09488 -0.00001 0.00000 0.00153 0.00156 2.09644 A33 1.69155 0.00001 0.00000 0.00331 0.00342 1.69497 A34 1.74292 -0.00001 0.00000 -0.00570 -0.00565 1.73727 A35 1.63149 0.00001 0.00000 0.01246 0.01231 1.64380 A36 2.07674 0.00000 0.00000 0.00016 0.00013 2.07686 A37 2.11261 0.00005 0.00000 -0.00503 -0.00524 2.10737 A38 2.02267 -0.00005 0.00000 0.00076 0.00095 2.02362 A39 1.89027 -0.00003 0.00000 -0.00417 -0.00401 1.88626 A40 1.92059 -0.00002 0.00000 0.00158 0.00175 1.92234 A41 1.96842 0.00001 0.00000 0.00114 0.00060 1.96902 A42 1.83678 -0.00002 0.00000 0.00106 0.00098 1.83775 A43 1.90538 0.00004 0.00000 0.00033 0.00050 1.90588 A44 1.93708 0.00003 0.00000 -0.00007 0.00008 1.93715 A45 1.96933 -0.00007 0.00000 0.00025 -0.00028 1.96905 A46 1.88180 0.00001 0.00000 0.00408 0.00424 1.88604 A47 1.92638 -0.00002 0.00000 -0.00431 -0.00414 1.92224 A48 1.90415 0.00008 0.00000 0.00232 0.00247 1.90662 A49 1.93603 0.00003 0.00000 0.00015 0.00029 1.93633 A50 1.84070 -0.00004 0.00000 -0.00244 -0.00251 1.83819 D1 -0.00312 -0.00001 0.00000 0.00000 -0.00001 -0.00312 D2 -2.58475 0.00000 0.00000 -0.01093 -0.01077 -2.59553 D3 1.78485 0.00002 0.00000 -0.00942 -0.00950 1.77535 D4 2.59599 0.00004 0.00000 0.00159 0.00149 2.59748 D5 0.01435 0.00005 0.00000 -0.00934 -0.00927 0.00507 D6 -1.89923 0.00007 0.00000 -0.00784 -0.00800 -1.90723 D7 -1.75712 -0.00006 0.00000 -0.01748 -0.01744 -1.77456 D8 1.94443 -0.00005 0.00000 -0.02841 -0.02820 1.91622 D9 0.03085 -0.00003 0.00000 -0.02691 -0.02693 0.00392 D10 2.48913 -0.00005 0.00000 -0.05168 -0.05158 2.43755 D11 -0.17740 -0.00007 0.00000 -0.04978 -0.04953 -0.22692 D12 -2.15091 -0.00008 0.00000 -0.04570 -0.04535 -2.19627 D13 3.01489 0.00003 0.00000 0.02182 0.02179 3.03668 D14 0.90122 0.00003 0.00000 0.02215 0.02211 0.92333 D15 -1.14148 0.00008 0.00000 0.01944 0.01927 -1.12221 D16 -1.02249 -0.00002 0.00000 0.02175 0.02183 -1.00066 D17 -3.13616 -0.00002 0.00000 0.02208 0.02216 -3.11401 D18 1.10432 0.00003 0.00000 0.01937 0.01931 1.12364 D19 0.97913 0.00006 0.00000 0.01493 0.01469 0.99382 D20 -1.13454 0.00006 0.00000 0.01526 0.01502 -1.11953 D21 3.10594 0.00011 0.00000 0.01255 0.01217 3.11812 D22 0.15459 0.00003 0.00000 0.06514 0.06496 0.21955 D23 -2.49491 0.00005 0.00000 0.05662 0.05659 -2.43832 D24 2.13096 0.00005 0.00000 0.06134 0.06100 2.19197 D25 0.96961 0.00002 0.00000 0.02439 0.02431 0.99392 D26 3.08463 0.00002 0.00000 0.02322 0.02313 3.10776 D27 -1.14935 -0.00001 0.00000 0.01969 0.01973 -1.12963 D28 -3.06524 0.00001 0.00000 0.02370 0.02370 -3.04154 D29 -0.95022 0.00002 0.00000 0.02252 0.02252 -0.92770 D30 1.09898 -0.00002 0.00000 0.01900 0.01912 1.11810 D31 -1.02892 0.00002 0.00000 0.02896 0.02924 -0.99968 D32 1.08610 0.00002 0.00000 0.02778 0.02806 1.11416 D33 3.13530 -0.00001 0.00000 0.02426 0.02466 -3.12323 D34 -0.26260 -0.00007 0.00000 -0.09624 -0.09630 -0.35889 D35 -2.33838 -0.00001 0.00000 -0.09136 -0.09119 -2.42957 D36 1.82232 0.00002 0.00000 -0.09594 -0.09617 1.72614 D37 0.27141 0.00009 0.00000 0.09028 0.09024 0.36165 D38 2.34755 0.00006 0.00000 0.08704 0.08682 2.43437 D39 -1.81386 0.00007 0.00000 0.09040 0.09056 -1.72330 D40 -1.15978 0.00002 0.00000 0.00542 0.00556 -1.15422 D41 1.73402 0.00001 0.00000 0.00303 0.00315 1.73717 D42 -2.99231 0.00002 0.00000 0.00407 0.00407 -2.98824 D43 -0.09851 0.00000 0.00000 0.00168 0.00167 -0.09685 D44 0.58996 0.00002 0.00000 -0.00758 -0.00768 0.58229 D45 -2.79942 0.00001 0.00000 -0.00997 -0.01009 -2.80951 D46 1.17774 -0.00003 0.00000 0.03214 0.03207 1.20981 D47 -3.00148 0.00004 0.00000 0.03796 0.03788 -2.96359 D48 -0.99929 0.00000 0.00000 0.03508 0.03507 -0.96422 D49 -0.60100 0.00001 0.00000 0.04536 0.04538 -0.55562 D50 1.50297 0.00008 0.00000 0.05118 0.05118 1.55416 D51 -2.77802 0.00003 0.00000 0.04830 0.04837 -2.72965 D52 2.96886 0.00000 0.00000 0.03359 0.03357 3.00243 D53 -1.21035 0.00007 0.00000 0.03941 0.03937 -1.17098 D54 0.79183 0.00002 0.00000 0.03653 0.03656 0.82840 D55 0.01078 0.00000 0.00000 -0.01062 -0.01063 0.00015 D56 2.90360 -0.00002 0.00000 -0.01125 -0.01127 2.89233 D57 -2.88421 0.00002 0.00000 -0.00803 -0.00802 -2.89223 D58 0.00861 0.00000 0.00000 -0.00866 -0.00866 -0.00005 D59 1.14411 0.00000 0.00000 0.00825 0.00813 1.15224 D60 2.98256 -0.00001 0.00000 0.00360 0.00360 2.98616 D61 -0.57155 -0.00002 0.00000 -0.00754 -0.00746 -0.57901 D62 -1.74804 0.00002 0.00000 0.00918 0.00907 -1.73897 D63 0.09041 0.00001 0.00000 0.00452 0.00453 0.09494 D64 2.81949 -0.00001 0.00000 -0.00662 -0.00653 2.81296 D65 2.92309 -0.00001 0.00000 0.03583 0.03591 2.95900 D66 0.92392 0.00004 0.00000 0.03604 0.03604 0.95997 D67 -1.24936 0.00002 0.00000 0.03411 0.03416 -1.21520 D68 -1.61092 0.00001 0.00000 0.04664 0.04665 -1.56427 D69 2.67310 0.00006 0.00000 0.04685 0.04678 2.71988 D70 0.49981 0.00004 0.00000 0.04492 0.04490 0.54471 D71 1.13024 0.00000 0.00000 0.03574 0.03579 1.16603 D72 -0.86892 0.00006 0.00000 0.03595 0.03592 -0.83300 D73 -3.04221 0.00004 0.00000 0.03402 0.03404 -3.00817 D74 0.06592 -0.00002 0.00000 -0.05909 -0.05909 0.00684 D75 -2.02522 -0.00005 0.00000 -0.06598 -0.06595 -2.09117 D76 2.23767 -0.00006 0.00000 -0.06449 -0.06453 2.17314 D77 2.16802 -0.00003 0.00000 -0.06340 -0.06342 2.10460 D78 0.07688 -0.00006 0.00000 -0.07029 -0.07029 0.00659 D79 -1.94341 -0.00007 0.00000 -0.06879 -0.06887 -2.01229 D80 -2.09831 -0.00001 0.00000 -0.06196 -0.06190 -2.16021 D81 2.09374 -0.00004 0.00000 -0.06885 -0.06877 2.02497 D82 0.07344 -0.00006 0.00000 -0.06735 -0.06735 0.00609 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.163701 0.001800 NO RMS Displacement 0.033955 0.001200 NO Predicted change in Energy=-6.340397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720320 -0.692202 -0.856891 2 1 0 0.399223 -1.347493 -1.655094 3 6 0 0.717376 0.691018 -0.857873 4 1 0 0.395956 1.343836 -1.658096 5 8 0 1.774166 1.142916 -0.069066 6 8 0 1.773264 -1.140777 -0.063403 7 6 0 2.585544 0.003219 0.163781 8 1 0 2.931004 0.004123 1.200722 9 1 0 3.443218 0.001752 -0.533169 10 6 0 -1.108622 1.365172 0.358866 11 6 0 -0.792641 0.703781 1.531467 12 6 0 -0.796179 -0.707729 1.530802 13 6 0 -1.115016 -1.367399 0.358577 14 1 0 -0.969289 2.443928 0.307299 15 1 0 -0.327634 1.241883 2.353510 16 1 0 -0.333697 -1.248527 2.352558 17 1 0 -0.978962 -2.446518 0.306380 18 6 0 -2.114710 -0.777840 -0.614186 19 1 0 -3.114360 -1.140028 -0.337062 20 1 0 -1.934791 -1.168667 -1.624705 21 6 0 -2.114959 0.780086 -0.610217 22 1 0 -3.112518 1.141256 -0.324766 23 1 0 -1.941266 1.175270 -1.620127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081498 0.000000 3 C 1.383223 2.211857 0.000000 4 H 2.211920 2.691333 1.081591 0.000000 5 O 2.258079 3.257007 1.393999 2.113019 0.000000 6 O 1.392671 2.112866 2.258662 3.257810 2.283700 7 C 2.237061 3.148449 2.237609 3.148140 1.418260 8 H 3.099317 4.048761 3.099966 4.048968 2.060943 9 H 2.828523 3.513558 2.830324 3.514606 2.074459 10 C 3.009299 3.699755 2.295475 2.516415 2.922839 11 C 3.153106 3.972712 2.826528 3.463487 3.056640 12 C 2.828619 3.462400 3.154855 3.974817 3.548400 13 C 2.302545 2.519562 3.012390 3.701459 3.851225 14 H 3.747723 4.483156 2.697251 2.633794 3.059548 15 H 3.891731 4.827225 3.421766 4.077617 3.208775 16 H 3.423596 4.075321 3.895312 4.830950 4.003292 17 H 2.705251 2.637163 3.751957 4.485125 4.539241 18 C 2.846689 2.779902 3.199631 3.448869 4.371478 19 H 3.895580 3.758393 4.278572 4.498559 5.401976 20 H 2.804670 2.341052 3.328731 3.427268 4.638943 21 C 3.204261 3.455354 2.844537 2.778589 3.943322 22 H 4.281982 4.505104 3.892943 3.758749 4.893370 23 H 3.339764 3.441431 2.807830 2.343600 4.026322 6 7 8 9 10 6 O 0.000000 7 C 1.421315 0.000000 8 H 2.061351 1.092974 0.000000 9 H 2.077210 1.105146 1.807968 0.000000 10 C 3.842311 3.942060 4.345084 4.834655 0.000000 11 C 3.539756 3.711265 3.803215 4.764249 1.382851 12 C 3.054678 3.716214 3.808881 4.768210 2.401661 13 C 2.927728 3.951036 4.354372 4.842240 2.732579 14 H 4.528700 4.314452 4.686485 5.112811 1.088938 15 H 3.991529 3.849131 3.671470 4.908174 2.145635 16 H 3.207454 3.857406 3.681593 4.914846 3.377386 17 H 3.068623 4.327499 4.700353 5.123919 3.814257 18 C 3.943530 4.827803 5.418911 5.612923 2.559599 19 H 4.895279 5.834960 6.341946 6.659125 3.283798 20 H 4.023446 5.000543 5.747559 5.611088 3.322266 21 C 4.371156 4.826730 5.416952 5.612938 1.514650 22 H 5.398782 5.831099 6.335956 6.657295 2.129106 23 H 4.645987 5.004801 5.750460 5.617053 2.155405 11 12 13 14 15 11 C 0.000000 12 C 1.411515 0.000000 13 C 2.401954 1.382364 0.000000 14 H 2.134925 3.385243 3.814456 0.000000 15 H 1.086986 2.167342 3.377584 2.458377 0.000000 16 H 2.167101 1.087030 2.144889 4.268640 2.490417 17 H 3.385254 2.134480 1.088914 4.890456 4.268404 18 C 2.923508 2.518812 1.514344 3.541315 4.010005 19 H 3.504485 3.008282 2.129081 4.226260 4.547364 20 H 3.843435 3.386167 2.155211 4.208999 4.921372 21 C 2.518166 2.921770 2.559324 2.218731 3.491628 22 H 3.003134 3.496756 3.278768 2.586482 3.865083 23 H 3.387357 3.845161 3.326127 2.503837 4.289293 16 17 18 19 20 16 H 0.000000 17 H 2.457314 0.000000 18 C 3.492152 2.218526 0.000000 19 H 3.870130 2.584735 1.098762 0.000000 20 H 4.288181 2.505115 1.098301 1.746491 0.000000 21 C 4.008266 3.541414 1.557930 2.181800 2.204378 22 H 4.538829 4.221674 2.182272 2.281318 2.900453 23 H 4.923544 4.213646 2.203778 2.895344 2.343951 21 22 23 21 C 0.000000 22 H 1.098658 0.000000 23 H 1.098298 1.746696 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757758 -0.690130 -0.885825 2 1 0 0.456262 -1.342213 -1.694234 3 6 0 0.756571 0.693088 -0.882032 4 1 0 0.456441 1.349112 -1.687881 5 8 0 1.793506 1.140827 -0.065006 6 8 0 1.789601 -1.142868 -0.067374 7 6 0 2.597266 -0.000759 0.184417 8 1 0 2.916221 -0.003919 1.229811 9 1 0 3.472400 -0.000954 -0.490481 10 6 0 -1.098960 1.365460 0.290199 11 6 0 -0.813757 0.699577 1.468136 12 6 0 -0.819044 -0.711917 1.462432 13 6 0 -1.108766 -1.367083 0.280167 14 1 0 -0.957011 2.444200 0.245977 15 1 0 -0.369152 1.234196 2.303628 16 1 0 -0.378306 -1.256184 2.293790 17 1 0 -0.972778 -2.446196 0.227666 18 6 0 -2.082637 -0.772809 -0.715650 19 1 0 -3.089469 -1.134618 -0.465327 20 1 0 -1.877543 -1.160365 -1.722627 21 6 0 -2.081037 0.785092 -0.706226 22 1 0 -3.085085 1.146605 -0.444990 23 1 0 -1.881199 1.183548 -1.709996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582796 0.9994947 0.9272789 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 649.4061665597 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= 1.08D-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= 0.999978 0.006362 0.000113 -0.001780 Ang= 0.76 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) = -500.490545961 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000963124 -0.000611931 -0.000188820 2 1 -0.000033889 -0.000134227 0.000059021 3 6 -0.000234109 0.000522453 -0.000021471 4 1 0.000024299 0.000034656 0.000011506 5 8 0.000144606 0.000755373 -0.000336044 6 8 0.001287752 0.000415841 -0.000412337 7 6 0.000066026 -0.000934927 0.000805408 8 1 -0.000037656 0.000082634 0.000113629 9 1 -0.000247741 -0.000139160 -0.000007455 10 6 0.000003443 0.000031164 0.000008487 11 6 -0.000065101 -0.000154672 0.000021493 12 6 0.000049609 0.000249889 0.000236805 13 6 0.000047279 -0.000128815 -0.000183419 14 1 -0.000005645 0.000001833 0.000015811 15 1 0.000016469 -0.000008598 -0.000000739 16 1 -0.000020436 0.000004004 0.000003282 17 1 -0.000007328 -0.000015420 -0.000001653 18 6 -0.000138267 0.000139916 0.000005091 19 1 0.000000612 0.000041222 0.000018240 20 1 0.000020963 0.000049916 -0.000031761 21 6 0.000124764 -0.000115632 -0.000158074 22 1 -0.000025472 -0.000062083 0.000058626 23 1 -0.000007053 -0.000023437 -0.000015627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287752 RMS 0.000303056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718114 RMS 0.000130951 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 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00070 0.00236 0.00337 0.00492 Eigenvalues --- 0.01345 0.01443 0.01499 0.01602 0.02304 Eigenvalues --- 0.02381 0.02529 0.02834 0.03216 0.03529 Eigenvalues --- 0.03619 0.04080 0.04362 0.04646 0.05185 Eigenvalues --- 0.05189 0.05475 0.07160 0.07200 0.07503 Eigenvalues --- 0.07532 0.07942 0.08524 0.09184 0.09436 Eigenvalues --- 0.09544 0.10100 0.10657 0.10964 0.11803 Eigenvalues --- 0.11867 0.12617 0.14567 0.18585 0.18976 Eigenvalues --- 0.22968 0.25514 0.25643 0.25893 0.28662 Eigenvalues --- 0.28988 0.29882 0.30411 0.31511 0.31911 Eigenvalues --- 0.31918 0.32752 0.33966 0.35266 0.35273 Eigenvalues --- 0.35974 0.36065 0.37241 0.38793 0.39084 Eigenvalues --- 0.41548 0.41565 0.43839 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56332 0.55973 0.17564 -0.17439 -0.15521 D10 R2 D44 D61 D49 1 0.15371 -0.12348 -0.11831 0.11738 0.11211 RFO step: Lambda0=8.233743589D-07 Lambda=-9.17612059D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01610787 RMS(Int)= 0.00033605 Iteration 2 RMS(Cart)= 0.00040299 RMS(Int)= 0.00010823 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 0.00005 0.00000 -0.00022 -0.00022 2.04352 R2 2.61391 0.00056 0.00000 0.00044 0.00042 2.61434 R3 2.63177 0.00064 0.00000 0.00021 0.00020 2.63197 R4 4.35118 -0.00005 0.00000 -0.00057 -0.00059 4.35059 R5 2.04391 0.00001 0.00000 -0.00037 -0.00037 2.04354 R6 2.63428 0.00039 0.00000 -0.00215 -0.00213 2.63215 R7 4.33782 -0.00002 0.00000 0.00862 0.00861 4.34643 R8 2.68012 0.00072 0.00000 0.00430 0.00429 2.68442 R9 2.68590 -0.00047 0.00000 -0.00138 -0.00141 2.68449 R10 2.06542 0.00009 0.00000 0.00118 0.00118 2.06660 R11 2.08842 -0.00019 0.00000 -0.00122 -0.00122 2.08720 R12 2.61321 0.00005 0.00000 -0.00007 -0.00009 2.61312 R13 2.05779 0.00000 0.00000 -0.00005 -0.00005 2.05775 R14 2.86227 0.00007 0.00000 0.00005 0.00007 2.86235 R15 2.66738 -0.00012 0.00000 -0.00015 -0.00018 2.66720 R16 2.05411 0.00000 0.00000 0.00019 0.00019 2.05429 R17 2.61229 0.00025 0.00000 0.00089 0.00088 2.61317 R18 2.05419 -0.00001 0.00000 0.00009 0.00009 2.05428 R19 2.05775 0.00001 0.00000 0.00003 0.00003 2.05778 R20 2.86170 0.00011 0.00000 0.00062 0.00064 2.86234 R21 2.07636 -0.00001 0.00000 -0.00008 -0.00008 2.07628 R22 2.07549 0.00001 0.00000 0.00010 0.00010 2.07559 R23 2.94406 -0.00011 0.00000 -0.00092 -0.00086 2.94320 R24 2.07616 0.00002 0.00000 0.00015 0.00015 2.07631 R25 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A1 2.22025 0.00010 0.00000 0.00085 0.00089 2.22114 A2 2.03737 0.00003 0.00000 -0.00503 -0.00491 2.03245 A3 1.54606 -0.00003 0.00000 -0.00094 -0.00096 1.54511 A4 1.90087 -0.00021 0.00000 0.00084 0.00064 1.90151 A5 1.86703 -0.00003 0.00000 0.00098 0.00099 1.86802 A6 1.77975 0.00024 0.00000 0.00646 0.00656 1.78631 A7 2.22022 0.00000 0.00000 0.00057 0.00061 2.22083 A8 1.89880 -0.00002 0.00000 0.00309 0.00290 1.90171 A9 1.87026 -0.00006 0.00000 -0.00150 -0.00150 1.86876 A10 2.03564 0.00000 0.00000 -0.00341 -0.00332 2.03232 A11 1.54931 0.00001 0.00000 -0.00274 -0.00275 1.54655 A12 1.78023 0.00010 0.00000 0.00387 0.00401 1.78424 A13 1.84014 -0.00002 0.00000 0.00821 0.00750 1.84764 A14 1.83787 0.00030 0.00000 0.01058 0.00983 1.84770 A15 1.86879 0.00008 0.00000 0.00455 0.00395 1.87274 A16 1.91338 0.00003 0.00000 -0.00120 -0.00106 1.91232 A17 1.91933 -0.00008 0.00000 -0.00155 -0.00140 1.91792 A18 1.91022 0.00016 0.00000 0.00192 0.00205 1.91228 A19 1.91947 -0.00030 0.00000 -0.00185 -0.00169 1.91778 A20 1.93159 0.00012 0.00000 -0.00165 -0.00166 1.92992 A21 1.69838 0.00008 0.00000 0.00075 0.00077 1.69915 A22 1.73560 -0.00002 0.00000 -0.00016 -0.00015 1.73545 A23 1.64680 -0.00005 0.00000 -0.00184 -0.00188 1.64493 A24 2.07685 0.00000 0.00000 0.00023 0.00021 2.07706 A25 2.10551 -0.00004 0.00000 -0.00018 -0.00019 2.10532 A26 2.02349 0.00004 0.00000 0.00045 0.00048 2.02397 A27 2.06838 0.00005 0.00000 0.00047 0.00049 2.06887 A28 2.09701 -0.00002 0.00000 -0.00018 -0.00019 2.09682 A29 2.09032 -0.00003 0.00000 -0.00007 -0.00009 2.09023 A30 2.06938 0.00000 0.00000 -0.00030 -0.00029 2.06909 A31 2.08987 0.00000 0.00000 0.00037 0.00035 2.09022 A32 2.09644 0.00000 0.00000 0.00010 0.00009 2.09653 A33 1.69497 0.00007 0.00000 0.00270 0.00272 1.69769 A34 1.73727 -0.00002 0.00000 -0.00014 -0.00013 1.73714 A35 1.64380 -0.00004 0.00000 -0.00072 -0.00076 1.64305 A36 2.07686 0.00001 0.00000 0.00008 0.00006 2.07693 A37 2.10737 -0.00007 0.00000 -0.00085 -0.00086 2.10651 A38 2.02362 0.00006 0.00000 -0.00003 0.00000 2.02362 A39 1.88626 0.00001 0.00000 0.00001 0.00001 1.88627 A40 1.92234 0.00002 0.00000 0.00028 0.00029 1.92262 A41 1.96902 0.00001 0.00000 0.00021 0.00020 1.96922 A42 1.83775 0.00002 0.00000 0.00049 0.00049 1.83824 A43 1.90588 -0.00004 0.00000 -0.00047 -0.00047 1.90540 A44 1.93715 -0.00002 0.00000 -0.00049 -0.00049 1.93667 A45 1.96905 0.00006 0.00000 0.00028 0.00028 1.96932 A46 1.88604 -0.00002 0.00000 -0.00044 -0.00043 1.88560 A47 1.92224 0.00001 0.00000 0.00085 0.00085 1.92309 A48 1.90662 -0.00008 0.00000 -0.00128 -0.00128 1.90533 A49 1.93633 -0.00001 0.00000 0.00018 0.00019 1.93652 A50 1.83819 0.00003 0.00000 0.00036 0.00036 1.83855 D1 -0.00312 0.00000 0.00000 0.00377 0.00378 0.00066 D2 -2.59553 0.00004 0.00000 0.00422 0.00432 -2.59121 D3 1.77535 -0.00004 0.00000 -0.00090 -0.00089 1.77447 D4 2.59748 -0.00014 0.00000 -0.00443 -0.00448 2.59300 D5 0.00507 -0.00011 0.00000 -0.00398 -0.00394 0.00114 D6 -1.90723 -0.00018 0.00000 -0.00910 -0.00914 -1.91637 D7 -1.77456 0.00002 0.00000 0.00382 0.00382 -1.77074 D8 1.91622 0.00006 0.00000 0.00427 0.00436 1.92058 D9 0.00392 -0.00002 0.00000 -0.00085 -0.00085 0.00307 D10 2.43755 0.00012 0.00000 0.03528 0.03536 2.47290 D11 -0.22692 0.00021 0.00000 0.04069 0.04081 -0.18611 D12 -2.19627 0.00022 0.00000 0.03630 0.03641 -2.15986 D13 3.03668 -0.00001 0.00000 0.00074 0.00074 3.03742 D14 0.92333 -0.00003 0.00000 -0.00005 -0.00004 0.92329 D15 -1.12221 -0.00008 0.00000 0.00017 0.00016 -1.12205 D16 -1.00066 0.00008 0.00000 0.00151 0.00154 -0.99912 D17 -3.11401 0.00006 0.00000 0.00072 0.00076 -3.11325 D18 1.12364 0.00001 0.00000 0.00094 0.00096 1.12459 D19 0.99382 -0.00006 0.00000 0.00559 0.00547 0.99929 D20 -1.11953 -0.00008 0.00000 0.00480 0.00469 -1.11484 D21 3.11812 -0.00013 0.00000 0.00502 0.00488 3.12300 D22 0.21955 -0.00016 0.00000 -0.03516 -0.03523 0.18432 D23 -2.43832 -0.00013 0.00000 -0.03589 -0.03589 -2.47420 D24 2.19197 -0.00020 0.00000 -0.03389 -0.03396 2.15801 D25 0.99392 -0.00001 0.00000 -0.00003 -0.00007 0.99385 D26 3.10776 0.00000 0.00000 0.00037 0.00032 3.10808 D27 -1.12963 0.00003 0.00000 0.00039 0.00037 -1.12926 D28 -3.04154 -0.00002 0.00000 -0.00079 -0.00078 -3.04232 D29 -0.92770 0.00000 0.00000 -0.00039 -0.00039 -0.92809 D30 1.11810 0.00002 0.00000 -0.00037 -0.00034 1.11776 D31 -0.99968 0.00000 0.00000 -0.00459 -0.00448 -1.00416 D32 1.11416 0.00001 0.00000 -0.00419 -0.00409 1.11007 D33 -3.12323 0.00004 0.00000 -0.00417 -0.00405 -3.12727 D34 -0.35889 0.00026 0.00000 0.06100 0.06099 -0.29790 D35 -2.42957 0.00001 0.00000 0.05676 0.05684 -2.37273 D36 1.72614 -0.00010 0.00000 0.06060 0.06050 1.78665 D37 0.36165 -0.00029 0.00000 -0.06303 -0.06304 0.29861 D38 2.43437 -0.00012 0.00000 -0.06082 -0.06091 2.37346 D39 -1.72330 -0.00007 0.00000 -0.06282 -0.06274 -1.78604 D40 -1.15422 0.00000 0.00000 0.00100 0.00103 -1.15319 D41 1.73717 0.00000 0.00000 0.00197 0.00199 1.73917 D42 -2.98824 -0.00003 0.00000 0.00067 0.00068 -2.98756 D43 -0.09685 -0.00002 0.00000 0.00164 0.00164 -0.09520 D44 0.58229 -0.00002 0.00000 -0.00076 -0.00076 0.58153 D45 -2.80951 -0.00002 0.00000 0.00021 0.00020 -2.80930 D46 1.20981 0.00009 0.00000 0.00064 0.00065 1.21047 D47 -2.96359 0.00001 0.00000 -0.00109 -0.00108 -2.96467 D48 -0.96422 0.00004 0.00000 -0.00045 -0.00044 -0.96466 D49 -0.55562 0.00003 0.00000 0.00094 0.00094 -0.55468 D50 1.55416 -0.00005 0.00000 -0.00079 -0.00079 1.55337 D51 -2.72965 -0.00001 0.00000 -0.00015 -0.00015 -2.72980 D52 3.00243 0.00004 0.00000 -0.00040 -0.00040 3.00203 D53 -1.17098 -0.00003 0.00000 -0.00213 -0.00213 -1.17311 D54 0.82840 0.00000 0.00000 -0.00149 -0.00149 0.82690 D55 0.00015 0.00000 0.00000 0.00100 0.00100 0.00115 D56 2.89233 0.00001 0.00000 0.00174 0.00172 2.89405 D57 -2.89223 -0.00001 0.00000 0.00005 0.00006 -2.89217 D58 -0.00005 0.00000 0.00000 0.00078 0.00078 0.00073 D59 1.15224 -0.00001 0.00000 -0.00068 -0.00071 1.15153 D60 2.98616 0.00002 0.00000 0.00083 0.00081 2.98697 D61 -0.57901 0.00002 0.00000 -0.00132 -0.00132 -0.58033 D62 -1.73897 -0.00002 0.00000 -0.00145 -0.00148 -1.74045 D63 0.09494 0.00000 0.00000 0.00005 0.00005 0.09499 D64 2.81296 0.00000 0.00000 -0.00209 -0.00208 2.81088 D65 2.95900 -0.00001 0.00000 -0.00059 -0.00059 2.95841 D66 0.95997 -0.00006 0.00000 -0.00133 -0.00133 0.95864 D67 -1.21520 -0.00005 0.00000 -0.00105 -0.00106 -1.21626 D68 -1.56427 0.00003 0.00000 0.00199 0.00198 -1.56229 D69 2.71988 -0.00001 0.00000 0.00125 0.00125 2.72113 D70 0.54471 -0.00001 0.00000 0.00153 0.00152 0.54624 D71 1.16603 0.00002 0.00000 -0.00006 -0.00006 1.16596 D72 -0.83300 -0.00002 0.00000 -0.00080 -0.00080 -0.83380 D73 -3.00817 -0.00002 0.00000 -0.00052 -0.00053 -3.00870 D74 0.00684 -0.00003 0.00000 -0.00127 -0.00127 0.00557 D75 -2.09117 0.00001 0.00000 -0.00002 -0.00001 -2.09118 D76 2.17314 0.00002 0.00000 0.00020 0.00020 2.17334 D77 2.10460 -0.00004 0.00000 -0.00145 -0.00145 2.10314 D78 0.00659 0.00001 0.00000 -0.00020 -0.00020 0.00639 D79 -2.01229 0.00002 0.00000 0.00002 0.00002 -2.01227 D80 -2.16021 -0.00004 0.00000 -0.00142 -0.00142 -2.16163 D81 2.02497 0.00000 0.00000 -0.00017 -0.00017 2.02481 D82 0.00609 0.00001 0.00000 0.00005 0.00005 0.00614 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.106929 0.001800 NO RMS Displacement 0.016081 0.001200 NO Predicted change in Energy=-4.688359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717089 -0.692655 -0.871090 2 1 0 0.389578 -1.348481 -1.666083 3 6 0 0.716039 0.690792 -0.872562 4 1 0 0.386932 1.344173 -1.668927 5 8 0 1.780574 1.144976 -0.097594 6 8 0 1.781430 -1.143276 -0.093948 7 6 0 2.578512 0.001602 0.174255 8 1 0 2.874419 0.003370 1.227057 9 1 0 3.468940 0.000808 -0.479241 10 6 0 -1.105709 1.365945 0.358516 11 6 0 -0.783310 0.704286 1.529164 12 6 0 -0.786016 -0.707130 1.528653 13 6 0 -1.109569 -1.366981 0.357277 14 1 0 -0.966623 2.444672 0.306197 15 1 0 -0.315038 1.242714 2.349269 16 1 0 -0.320413 -1.247929 2.348709 17 1 0 -0.973924 -2.446141 0.304508 18 6 0 -2.115320 -0.777435 -0.609763 19 1 0 -3.113259 -1.139506 -0.326555 20 1 0 -1.941282 -1.167740 -1.621573 21 6 0 -2.116163 0.780035 -0.605835 22 1 0 -3.112695 1.139512 -0.314419 23 1 0 -1.948762 1.175449 -1.616710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081382 0.000000 3 C 1.383447 2.212439 0.000000 4 H 2.212287 2.692657 1.081395 0.000000 5 O 2.259686 3.257662 1.392872 2.109740 0.000000 6 O 1.392778 2.109733 2.259447 3.257696 2.288255 7 C 2.244912 3.162436 2.244908 3.162726 1.420532 8 H 3.088809 4.046258 3.088617 4.046241 2.062635 9 H 2.864807 3.565340 2.865178 3.566337 2.074935 10 C 3.012036 3.701756 2.300034 2.517732 2.930443 11 C 3.156559 3.974812 2.831346 3.465069 3.068233 12 C 2.831661 3.464057 3.158511 3.975949 3.558422 13 C 2.302235 2.518287 3.013267 3.700726 3.856134 14 H 3.750161 4.485218 2.701281 2.635208 3.065835 15 H 3.896364 4.830511 3.427527 4.080313 3.223086 16 H 3.428096 4.078327 3.899930 4.833293 4.015537 17 H 2.704861 2.635759 3.752575 4.484735 4.543685 18 C 2.845703 2.777844 3.200210 3.447363 4.374468 19 H 3.894582 3.756045 4.279210 4.496883 5.405635 20 H 2.802833 2.338281 3.328140 3.425277 4.639330 21 C 3.204137 3.454482 2.846133 2.777390 3.946650 22 H 4.281818 4.503668 3.895136 3.758186 4.898074 23 H 3.339540 3.441002 2.808882 2.342362 4.026983 6 7 8 9 10 6 O 0.000000 7 C 1.420570 0.000000 8 H 2.062638 1.093598 0.000000 9 H 2.074866 1.104500 1.806907 0.000000 10 C 3.851816 3.933048 4.295626 4.846943 0.000000 11 C 3.553290 3.692071 3.736514 4.755019 1.382805 12 C 3.068360 3.695503 3.740930 4.757884 2.401888 13 C 2.934540 3.938078 4.301923 4.851119 2.732930 14 H 4.537100 4.307433 4.643441 5.124803 1.088914 15 H 4.007173 3.826706 3.601108 4.884802 2.145564 16 H 3.224169 3.833189 3.609820 4.890382 3.377853 17 H 3.073792 4.316041 4.654132 5.132335 3.814746 18 C 3.947729 4.822203 5.374110 5.639739 2.559484 19 H 4.900215 5.826594 6.290642 6.681989 3.282814 20 H 4.024031 5.002089 5.716395 5.651631 3.322423 21 C 4.376343 4.822288 5.372952 5.640620 1.514688 22 H 5.404830 5.824387 6.285898 6.681447 2.128875 23 H 4.648615 5.008162 5.720478 5.659074 2.156049 11 12 13 14 15 11 C 0.000000 12 C 1.411419 0.000000 13 C 2.402065 1.382828 0.000000 14 H 2.134993 3.385391 3.814675 0.000000 15 H 1.087085 2.167285 3.377843 2.458334 0.000000 16 H 2.167273 1.087078 2.145400 4.269044 2.490649 17 H 3.385456 2.134947 1.088931 4.890819 4.268821 18 C 2.923142 2.518892 1.514684 3.541251 4.009724 19 H 3.503132 3.007459 2.129353 4.225489 4.545883 20 H 3.843505 3.386846 2.155758 4.209011 4.921641 21 C 2.518026 2.921813 2.559393 2.219068 3.491527 22 H 3.002376 3.495775 3.278140 2.587322 3.864294 23 H 3.387743 3.845699 3.326383 2.504616 4.289822 16 17 18 19 20 16 H 0.000000 17 H 2.457956 0.000000 18 C 3.492221 2.218841 0.000000 19 H 3.868951 2.585013 1.098720 0.000000 20 H 4.289147 2.505969 1.098357 1.746825 0.000000 21 C 4.008327 3.541419 1.557475 2.181017 2.203664 22 H 4.537507 4.220702 2.180979 2.279051 2.899012 23 H 4.924310 4.213942 2.203506 2.894749 2.343206 21 22 23 21 C 0.000000 22 H 1.098737 0.000000 23 H 1.098291 1.746996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755897 -0.691775 -0.890418 2 1 0 0.450892 -1.346255 -1.695412 3 6 0 0.755580 0.691672 -0.889866 4 1 0 0.449672 1.346401 -1.694332 5 8 0 1.797778 1.144141 -0.084144 6 8 0 1.797387 -1.144114 -0.083871 7 6 0 2.587057 -0.000063 0.208681 8 1 0 2.852782 -0.000004 1.269505 9 1 0 3.495782 -0.000380 -0.419123 10 6 0 -1.100242 1.366002 0.289694 11 6 0 -0.811732 0.702449 1.468087 12 6 0 -0.815127 -0.708964 1.465403 13 6 0 -1.105429 -1.366917 0.284288 14 1 0 -0.959179 2.444729 0.242969 15 1 0 -0.366800 1.239417 2.302027 16 1 0 -0.373400 -1.251219 2.297615 17 1 0 -0.968871 -2.446072 0.233811 18 6 0 -2.082862 -0.775406 -0.710200 19 1 0 -3.088662 -1.137352 -0.456141 20 1 0 -1.880198 -1.164317 -1.717207 21 6 0 -2.083039 0.782057 -0.703986 22 1 0 -3.087307 1.141645 -0.440610 23 1 0 -1.886644 1.178865 -1.709081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532990 0.9989853 0.9273784 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 649.1293497086 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 0.000979 -0.000080 -0.000355 Ang= 0.12 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) = -500.490586107 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000059235 0.000050122 -0.000029350 2 1 -0.000012591 0.000005895 -0.000002847 3 6 -0.000016990 -0.000052318 0.000021660 4 1 0.000015758 -0.000010289 -0.000018805 5 8 0.000000350 0.000005623 0.000029168 6 8 -0.000070443 -0.000015817 0.000035038 7 6 -0.000006624 0.000002094 -0.000060734 8 1 -0.000007424 -0.000005341 0.000002208 9 1 0.000011152 0.000008500 0.000005875 10 6 0.000005257 -0.000043994 -0.000018352 11 6 -0.000011007 0.000018427 0.000022473 12 6 -0.000014308 -0.000030447 -0.000046526 13 6 0.000008463 0.000063969 0.000043961 14 1 -0.000016986 0.000002079 0.000004552 15 1 -0.000001946 -0.000001359 -0.000002689 16 1 0.000002195 -0.000002412 0.000000360 17 1 0.000010482 0.000002820 -0.000009584 18 6 0.000031345 -0.000080805 0.000014323 19 1 0.000011087 -0.000028604 -0.000006278 20 1 -0.000007114 -0.000018386 0.000010940 21 6 -0.000008372 0.000082380 0.000023786 22 1 0.000011226 0.000030158 -0.000025557 23 1 0.000007257 0.000017706 0.000006378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082380 RMS 0.000028129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089148 RMS 0.000014605 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00078 0.00255 0.00342 0.00511 Eigenvalues --- 0.01345 0.01446 0.01499 0.01602 0.02307 Eigenvalues --- 0.02393 0.02531 0.02829 0.03215 0.03535 Eigenvalues --- 0.03622 0.04080 0.04362 0.04645 0.05179 Eigenvalues --- 0.05189 0.05474 0.07092 0.07200 0.07503 Eigenvalues --- 0.07512 0.07949 0.08524 0.09170 0.09461 Eigenvalues --- 0.09553 0.10191 0.10659 0.10969 0.11804 Eigenvalues --- 0.11868 0.12643 0.14569 0.18598 0.18977 Eigenvalues --- 0.23066 0.25516 0.25799 0.25893 0.28657 Eigenvalues --- 0.29213 0.29885 0.30412 0.31512 0.31912 Eigenvalues --- 0.31966 0.32766 0.33976 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37430 0.38793 0.39116 Eigenvalues --- 0.41568 0.41595 0.43840 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D23 1 0.56297 0.56090 0.17557 -0.17392 -0.15532 D10 R2 D44 D61 D49 1 0.15349 -0.12334 -0.11809 0.11701 0.11270 RFO step: Lambda0=1.657509317D-09 Lambda=-7.85907580D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213152 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04352 0.00000 0.00000 0.00003 0.00003 2.04354 R2 2.61434 -0.00004 0.00000 -0.00011 -0.00011 2.61423 R3 2.63197 -0.00004 0.00000 0.00010 0.00010 2.63207 R4 4.35059 -0.00002 0.00000 -0.00151 -0.00151 4.34908 R5 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R6 2.63215 0.00000 0.00000 -0.00003 -0.00003 2.63212 R7 4.34643 0.00001 0.00000 0.00106 0.00106 4.34750 R8 2.68442 -0.00002 0.00000 0.00007 0.00007 2.68448 R9 2.68449 0.00000 0.00000 -0.00014 -0.00014 2.68435 R10 2.06660 0.00000 0.00000 -0.00005 -0.00005 2.06655 R11 2.08720 0.00001 0.00000 0.00005 0.00005 2.08725 R12 2.61312 0.00001 0.00000 -0.00004 -0.00004 2.61309 R13 2.05775 0.00000 0.00000 0.00002 0.00002 2.05777 R14 2.86235 -0.00004 0.00000 -0.00011 -0.00011 2.86224 R15 2.66720 0.00001 0.00000 0.00002 0.00002 2.66722 R16 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R17 2.61317 -0.00005 0.00000 -0.00013 -0.00013 2.61303 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R20 2.86234 -0.00004 0.00000 -0.00010 -0.00010 2.86223 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.07559 -0.00001 0.00000 -0.00006 -0.00006 2.07553 R23 2.94320 0.00009 0.00000 0.00036 0.00036 2.94356 R24 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 R25 2.07547 0.00000 0.00000 0.00005 0.00005 2.07552 A1 2.22114 0.00000 0.00000 -0.00016 -0.00016 2.22098 A2 2.03245 -0.00001 0.00000 0.00017 0.00017 2.03263 A3 1.54511 0.00000 0.00000 0.00071 0.00071 1.54582 A4 1.90151 0.00002 0.00000 0.00009 0.00009 1.90159 A5 1.86802 0.00001 0.00000 0.00018 0.00018 1.86820 A6 1.78631 -0.00003 0.00000 -0.00123 -0.00123 1.78508 A7 2.22083 -0.00001 0.00000 -0.00007 -0.00007 2.22076 A8 1.90171 0.00000 0.00000 -0.00013 -0.00013 1.90158 A9 1.86876 0.00000 0.00000 -0.00019 -0.00019 1.86857 A10 2.03232 0.00000 0.00000 0.00027 0.00027 2.03259 A11 1.54655 0.00001 0.00000 -0.00031 -0.00031 1.54624 A12 1.78424 -0.00001 0.00000 0.00047 0.00047 1.78471 A13 1.84764 -0.00002 0.00000 -0.00038 -0.00038 1.84726 A14 1.84770 -0.00001 0.00000 -0.00040 -0.00040 1.84730 A15 1.87274 0.00001 0.00000 -0.00009 -0.00009 1.87265 A16 1.91232 -0.00001 0.00000 -0.00018 -0.00018 1.91214 A17 1.91792 0.00000 0.00000 0.00007 0.00007 1.91799 A18 1.91228 -0.00001 0.00000 -0.00007 -0.00007 1.91221 A19 1.91778 0.00002 0.00000 0.00018 0.00018 1.91796 A20 1.92992 0.00000 0.00000 0.00009 0.00009 1.93001 A21 1.69915 0.00000 0.00000 -0.00046 -0.00046 1.69869 A22 1.73545 0.00001 0.00000 0.00064 0.00064 1.73609 A23 1.64493 0.00000 0.00000 -0.00076 -0.00076 1.64417 A24 2.07706 0.00000 0.00000 -0.00012 -0.00012 2.07693 A25 2.10532 0.00002 0.00000 0.00065 0.00065 2.10597 A26 2.02397 -0.00001 0.00000 -0.00028 -0.00028 2.02369 A27 2.06887 -0.00001 0.00000 0.00002 0.00002 2.06889 A28 2.09682 0.00000 0.00000 -0.00011 -0.00011 2.09671 A29 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A30 2.06909 0.00000 0.00000 -0.00013 -0.00013 2.06897 A31 2.09022 0.00000 0.00000 0.00003 0.00003 2.09025 A32 2.09653 0.00000 0.00000 0.00013 0.00013 2.09666 A33 1.69769 0.00001 0.00000 0.00064 0.00064 1.69833 A34 1.73714 -0.00001 0.00000 -0.00071 -0.00071 1.73643 A35 1.64305 -0.00001 0.00000 0.00068 0.00068 1.64372 A36 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A37 2.10651 0.00002 0.00000 -0.00033 -0.00033 2.10617 A38 2.02362 -0.00001 0.00000 0.00005 0.00005 2.02367 A39 1.88627 -0.00001 0.00000 -0.00026 -0.00026 1.88601 A40 1.92262 -0.00001 0.00000 0.00008 0.00008 1.92270 A41 1.96922 0.00000 0.00000 -0.00005 -0.00005 1.96917 A42 1.83824 -0.00001 0.00000 -0.00003 -0.00003 1.83821 A43 1.90540 0.00002 0.00000 0.00024 0.00024 1.90564 A44 1.93667 0.00001 0.00000 0.00002 0.00002 1.93669 A45 1.96932 -0.00003 0.00000 -0.00016 -0.00017 1.96916 A46 1.88560 0.00000 0.00000 0.00034 0.00034 1.88594 A47 1.92309 0.00000 0.00000 -0.00032 -0.00032 1.92276 A48 1.90533 0.00002 0.00000 0.00030 0.00031 1.90564 A49 1.93652 0.00002 0.00000 0.00015 0.00015 1.93666 A50 1.83855 -0.00001 0.00000 -0.00029 -0.00029 1.83826 D1 0.00066 -0.00001 0.00000 -0.00106 -0.00106 -0.00041 D2 -2.59121 -0.00001 0.00000 -0.00128 -0.00128 -2.59249 D3 1.77447 0.00000 0.00000 -0.00167 -0.00167 1.77279 D4 2.59300 0.00001 0.00000 -0.00080 -0.00080 2.59220 D5 0.00114 0.00001 0.00000 -0.00102 -0.00102 0.00012 D6 -1.91637 0.00002 0.00000 -0.00141 -0.00141 -1.91778 D7 -1.77074 -0.00002 0.00000 -0.00209 -0.00209 -1.77283 D8 1.92058 -0.00002 0.00000 -0.00231 -0.00231 1.91827 D9 0.00307 -0.00001 0.00000 -0.00270 -0.00270 0.00037 D10 2.47290 0.00000 0.00000 -0.00063 -0.00063 2.47227 D11 -0.18611 -0.00002 0.00000 -0.00075 -0.00075 -0.18686 D12 -2.15986 -0.00001 0.00000 -0.00041 -0.00041 -2.16027 D13 3.03742 0.00000 0.00000 0.00217 0.00217 3.03959 D14 0.92329 0.00000 0.00000 0.00215 0.00215 0.92544 D15 -1.12205 0.00002 0.00000 0.00207 0.00207 -1.11999 D16 -0.99912 0.00000 0.00000 0.00230 0.00230 -0.99682 D17 -3.11325 0.00000 0.00000 0.00228 0.00228 -3.11096 D18 1.12459 0.00002 0.00000 0.00220 0.00220 1.12679 D19 0.99929 0.00001 0.00000 0.00193 0.00193 1.00122 D20 -1.11484 0.00001 0.00000 0.00191 0.00191 -1.11293 D21 3.12300 0.00003 0.00000 0.00182 0.00182 3.12483 D22 0.18432 0.00000 0.00000 0.00235 0.00235 0.18666 D23 -2.47420 0.00001 0.00000 0.00226 0.00226 -2.47194 D24 2.15801 0.00000 0.00000 0.00230 0.00230 2.16031 D25 0.99385 0.00000 0.00000 0.00236 0.00235 0.99620 D26 3.10808 0.00000 0.00000 0.00226 0.00226 3.11034 D27 -1.12926 -0.00001 0.00000 0.00192 0.00192 -1.12734 D28 -3.04232 0.00000 0.00000 0.00212 0.00212 -3.04020 D29 -0.92809 0.00000 0.00000 0.00203 0.00203 -0.92606 D30 1.11776 -0.00002 0.00000 0.00168 0.00168 1.11944 D31 -1.00416 0.00000 0.00000 0.00237 0.00237 -1.00180 D32 1.11007 0.00000 0.00000 0.00227 0.00227 1.11234 D33 -3.12727 -0.00001 0.00000 0.00193 0.00193 -3.12534 D34 -0.29790 -0.00001 0.00000 -0.00284 -0.00284 -0.30074 D35 -2.37273 0.00001 0.00000 -0.00260 -0.00260 -2.37533 D36 1.78665 0.00001 0.00000 -0.00263 -0.00263 1.78401 D37 0.29861 0.00002 0.00000 0.00221 0.00221 0.30082 D38 2.37346 0.00000 0.00000 0.00190 0.00190 2.37536 D39 -1.78604 0.00000 0.00000 0.00208 0.00208 -1.78396 D40 -1.15319 0.00001 0.00000 0.00070 0.00070 -1.15249 D41 1.73917 0.00000 0.00000 0.00034 0.00034 1.73951 D42 -2.98756 0.00000 0.00000 0.00026 0.00026 -2.98730 D43 -0.09520 0.00000 0.00000 -0.00010 -0.00010 -0.09530 D44 0.58153 0.00001 0.00000 -0.00034 -0.00034 0.58119 D45 -2.80930 0.00000 0.00000 -0.00069 -0.00069 -2.81000 D46 1.21047 0.00000 0.00000 0.00259 0.00259 1.21306 D47 -2.96467 0.00001 0.00000 0.00310 0.00310 -2.96158 D48 -0.96466 0.00000 0.00000 0.00277 0.00277 -0.96189 D49 -0.55468 0.00000 0.00000 0.00348 0.00348 -0.55120 D50 1.55337 0.00001 0.00000 0.00399 0.00399 1.55736 D51 -2.72980 -0.00001 0.00000 0.00366 0.00366 -2.72615 D52 3.00203 0.00000 0.00000 0.00287 0.00287 3.00490 D53 -1.17311 0.00002 0.00000 0.00338 0.00338 -1.16973 D54 0.82690 0.00000 0.00000 0.00305 0.00305 0.82995 D55 0.00115 0.00000 0.00000 -0.00110 -0.00110 0.00005 D56 2.89405 -0.00001 0.00000 -0.00095 -0.00095 2.89310 D57 -2.89217 0.00000 0.00000 -0.00073 -0.00073 -2.89290 D58 0.00073 0.00000 0.00000 -0.00057 -0.00057 0.00016 D59 1.15153 0.00000 0.00000 0.00065 0.00065 1.15218 D60 2.98697 0.00000 0.00000 0.00021 0.00021 2.98718 D61 -0.58033 0.00000 0.00000 -0.00047 -0.00047 -0.58080 D62 -1.74045 0.00000 0.00000 0.00051 0.00051 -1.73994 D63 0.09499 0.00000 0.00000 0.00007 0.00007 0.09506 D64 2.81088 0.00000 0.00000 -0.00061 -0.00061 2.81027 D65 2.95841 -0.00002 0.00000 0.00238 0.00238 2.96079 D66 0.95864 0.00000 0.00000 0.00252 0.00252 0.96116 D67 -1.21626 -0.00001 0.00000 0.00247 0.00247 -1.21378 D68 -1.56229 -0.00001 0.00000 0.00349 0.00349 -1.55879 D69 2.72113 0.00001 0.00000 0.00363 0.00363 2.72476 D70 0.54624 0.00001 0.00000 0.00358 0.00358 0.54982 D71 1.16596 -0.00001 0.00000 0.00283 0.00283 1.16879 D72 -0.83380 0.00002 0.00000 0.00297 0.00297 -0.83084 D73 -3.00870 0.00001 0.00000 0.00292 0.00292 -3.00578 D74 0.00557 0.00000 0.00000 -0.00470 -0.00470 0.00087 D75 -2.09118 0.00000 0.00000 -0.00523 -0.00523 -2.09641 D76 2.17334 -0.00001 0.00000 -0.00514 -0.00514 2.16820 D77 2.10314 0.00000 0.00000 -0.00490 -0.00490 2.09825 D78 0.00639 0.00000 0.00000 -0.00542 -0.00542 0.00097 D79 -2.01227 -0.00001 0.00000 -0.00533 -0.00534 -2.01760 D80 -2.16163 0.00001 0.00000 -0.00478 -0.00478 -2.16641 D81 2.02481 0.00000 0.00000 -0.00531 -0.00531 2.01949 D82 0.00614 -0.00001 0.00000 -0.00522 -0.00522 0.00092 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009845 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-3.921367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716627 -0.691384 -0.871703 2 1 0 0.388506 -1.345636 -1.667763 3 6 0 0.716475 0.692006 -0.871031 4 1 0 0.388478 1.346779 -1.666728 5 8 0 1.780478 1.144120 -0.094156 6 8 0 1.780612 -1.144029 -0.095161 7 6 0 2.578634 -0.000069 0.173782 8 1 0 2.876345 -0.000482 1.226051 9 1 0 3.467903 0.000237 -0.481337 10 6 0 -1.107235 1.366175 0.358732 11 6 0 -0.784750 0.704789 1.529487 12 6 0 -0.785321 -0.706641 1.528726 13 6 0 -1.108262 -1.366585 0.357318 14 1 0 -0.969458 2.445099 0.306769 15 1 0 -0.317632 1.243789 2.349860 16 1 0 -0.318767 -1.246908 2.348594 17 1 0 -0.971234 -2.445551 0.304224 18 6 0 -2.115674 -0.778156 -0.608587 19 1 0 -3.113100 -1.139393 -0.322500 20 1 0 -1.944089 -1.170283 -1.620077 21 6 0 -2.115572 0.779509 -0.607286 22 1 0 -3.112670 1.140397 -0.319629 23 1 0 -1.944864 1.173275 -1.618280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081397 0.000000 3 C 1.383389 2.212313 0.000000 4 H 2.212205 2.692415 1.081408 0.000000 5 O 2.259521 3.257715 1.392855 2.109909 0.000000 6 O 1.392829 2.109901 2.259510 3.257604 2.288150 7 C 2.244555 3.162040 2.244602 3.162002 1.420568 8 H 3.089062 4.046349 3.089067 4.046327 2.062520 9 H 2.863608 3.563940 2.863698 3.563872 2.075037 10 C 3.012306 3.701059 2.300595 2.517940 2.931434 11 C 3.157395 3.975321 2.831312 3.464737 3.067512 12 C 2.831632 3.464639 3.157600 3.975584 3.555614 13 C 2.301436 2.518274 3.012690 3.701261 3.853867 14 H 3.750894 4.484698 2.702392 2.635335 3.068459 15 H 3.897827 4.831671 3.427533 4.079482 3.222611 16 H 3.427968 4.079351 3.898346 4.832206 4.011344 17 H 2.703475 2.635799 3.751512 4.485001 4.540525 18 C 2.845819 2.777554 3.201768 3.450477 4.374905 19 H 3.894758 3.756796 4.280251 4.499894 5.404968 20 H 2.805141 2.339663 3.332835 3.432003 4.642984 21 C 3.202310 3.451270 2.845647 2.777495 3.946575 22 H 4.280621 4.500674 3.894541 3.757035 4.898342 23 H 3.334346 3.433945 2.805838 2.340286 4.025168 6 7 8 9 10 6 O 0.000000 7 C 1.420498 0.000000 8 H 2.062507 1.093574 0.000000 9 H 2.074953 1.104527 1.806963 0.000000 10 C 3.853155 3.935284 4.299873 4.848030 0.000000 11 C 3.555094 3.694200 3.740735 4.756560 1.382785 12 C 3.067953 3.694769 3.741400 4.757095 2.401891 13 C 2.932553 3.936275 4.300934 4.849004 2.732760 14 H 4.539414 4.311090 4.649318 5.127245 1.088927 15 H 4.010291 3.830256 3.607305 4.887983 2.145471 16 H 3.223340 3.831364 3.608660 4.889045 3.377785 17 H 3.070199 4.312651 4.651021 5.128832 3.814540 18 C 3.946963 4.822246 5.375029 5.639009 2.559455 19 H 4.898992 5.825821 6.290356 6.680837 3.281072 20 H 4.024855 5.004234 5.718870 5.653009 3.324097 21 C 4.375217 4.822176 5.374826 5.639000 1.514632 22 H 5.404924 5.825381 6.289598 6.680573 2.129065 23 H 4.644240 5.005024 5.719440 5.653911 2.155785 11 12 13 14 15 11 C 0.000000 12 C 1.411430 0.000000 13 C 2.401922 1.382756 0.000000 14 H 2.134909 3.385344 3.814546 0.000000 15 H 1.087076 2.167296 3.377776 2.458098 0.000000 16 H 2.167302 1.087081 2.145416 4.268884 2.490697 17 H 3.385363 2.134895 1.088927 4.890651 4.268846 18 C 2.922643 2.518543 1.514628 3.541336 4.009192 19 H 3.500296 3.005473 2.129117 4.223714 4.542654 20 H 3.844439 3.387133 2.155743 4.211132 4.922754 21 C 2.518426 2.922458 2.559464 2.218843 3.491827 22 H 3.004695 3.499217 3.280376 2.586113 3.866407 23 H 3.387297 3.844772 3.324723 2.504949 4.289405 16 17 18 19 20 16 H 0.000000 17 H 2.458030 0.000000 18 C 3.491922 2.218822 0.000000 19 H 3.867118 2.585812 1.098724 0.000000 20 H 4.289277 2.505132 1.098325 1.746782 0.000000 21 C 4.009003 3.541380 1.557666 2.181364 2.203824 22 H 4.541424 4.223028 2.181363 2.279792 2.897583 23 H 4.923167 4.211874 2.203802 2.896939 2.343559 21 22 23 21 C 0.000000 22 H 1.098722 0.000000 23 H 1.098318 1.746810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755828 -0.691689 -0.890094 2 1 0 0.450488 -1.346189 -1.694964 3 6 0 0.755699 0.691700 -0.889867 4 1 0 0.450512 1.346226 -1.694789 5 8 0 1.797164 1.144040 -0.083155 6 8 0 1.797257 -1.144109 -0.083426 7 6 0 2.587332 -0.000080 0.207766 8 1 0 2.854961 -0.000163 1.268086 9 1 0 3.494895 -0.000002 -0.421766 10 6 0 -1.102267 1.366301 0.287254 11 6 0 -0.813269 0.705282 1.466928 12 6 0 -0.813861 -0.706148 1.466601 13 6 0 -1.103337 -1.366459 0.286682 14 1 0 -0.963034 2.445206 0.238892 15 1 0 -0.369683 1.244534 2.300097 16 1 0 -0.370858 -1.246163 2.299594 17 1 0 -0.964885 -2.445445 0.237856 18 6 0 -2.082819 -0.778317 -0.707702 19 1 0 -3.087997 -1.139441 -0.450017 20 1 0 -1.882514 -1.170771 -1.713772 21 6 0 -2.082707 0.779348 -0.706896 22 1 0 -3.087580 1.140349 -0.447862 23 1 0 -1.883269 1.172788 -1.712745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533900 0.9990784 0.9274558 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 649.1479201538 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 0.000786 0.000013 -0.000216 Ang= 0.09 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) = -500.490586526 A.U. after 8 cycles NFock= 8 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 0.000000597 -0.000011541 -0.000004061 2 1 0.000004276 0.000001460 -0.000001063 3 6 -0.000010588 0.000008147 -0.000004602 4 1 0.000000297 0.000001032 0.000000151 5 8 0.000026270 -0.000022019 0.000002196 6 8 -0.000021605 -0.000012089 0.000002682 7 6 0.000002481 0.000032316 0.000010653 8 1 0.000003819 -0.000002850 0.000002373 9 1 -0.000005343 0.000003143 -0.000000348 10 6 -0.000000536 0.000005811 0.000000265 11 6 -0.000002205 -0.000000793 0.000002570 12 6 -0.000000165 0.000002736 0.000005586 13 6 0.000000597 -0.000004073 -0.000005965 14 1 -0.000002312 0.000000459 0.000000355 15 1 -0.000001534 0.000000840 0.000000622 16 1 -0.000000155 0.000001039 -0.000000880 17 1 0.000001698 0.000000013 -0.000001952 18 6 0.000003047 0.000000480 -0.000002796 19 1 -0.000000272 0.000001881 0.000000337 20 1 0.000000241 0.000000850 -0.000001696 21 6 -0.000000246 -0.000003873 -0.000002097 22 1 -0.000000718 -0.000001222 -0.000000857 23 1 0.000002355 -0.000001747 -0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032316 RMS 0.000007239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020240 RMS 0.000003153 Search for a saddle point. Step number 14 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00067 0.00249 0.00338 0.00525 Eigenvalues --- 0.01346 0.01446 0.01498 0.01603 0.02308 Eigenvalues --- 0.02398 0.02532 0.02826 0.03214 0.03532 Eigenvalues --- 0.03623 0.04080 0.04362 0.04642 0.05174 Eigenvalues --- 0.05189 0.05473 0.07047 0.07200 0.07503 Eigenvalues --- 0.07505 0.07953 0.08524 0.09164 0.09454 Eigenvalues --- 0.09552 0.10243 0.10661 0.10969 0.11804 Eigenvalues --- 0.11867 0.12645 0.14569 0.18597 0.18974 Eigenvalues --- 0.23039 0.25512 0.25806 0.25893 0.28655 Eigenvalues --- 0.29205 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31958 0.32774 0.33983 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37496 0.38793 0.39131 Eigenvalues --- 0.41571 0.41598 0.43840 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.56334 0.56088 0.17498 -0.17416 -0.15483 D10 R2 D44 D61 D49 1 0.15406 -0.12323 -0.11748 0.11743 0.11184 RFO step: Lambda0=2.008819569D-10 Lambda=-3.81508735D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042342 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R2 2.61423 0.00001 0.00000 0.00002 0.00002 2.61425 R3 2.63207 0.00000 0.00000 0.00005 0.00005 2.63212 R4 4.34908 -0.00001 0.00000 -0.00079 -0.00079 4.34829 R5 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R6 2.63212 0.00001 0.00000 0.00002 0.00002 2.63213 R7 4.34750 0.00000 0.00000 0.00084 0.00084 4.34833 R8 2.68448 -0.00002 0.00000 -0.00014 -0.00014 2.68434 R9 2.68435 0.00002 0.00000 0.00010 0.00010 2.68445 R10 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R12 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61303 0.00001 0.00000 0.00003 0.00003 2.61307 R18 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R23 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R24 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 A1 2.22098 0.00000 0.00000 -0.00012 -0.00012 2.22086 A2 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A3 1.54582 0.00000 0.00000 0.00030 0.00030 1.54612 A4 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A5 1.86820 0.00000 0.00000 0.00019 0.00019 1.86839 A6 1.78508 0.00000 0.00000 -0.00028 -0.00028 1.78480 A7 2.22076 0.00000 0.00000 0.00016 0.00016 2.22092 A8 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90155 A9 1.86857 0.00000 0.00000 -0.00019 -0.00019 1.86837 A10 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A11 1.54624 0.00000 0.00000 -0.00025 -0.00025 1.54599 A12 1.78471 0.00000 0.00000 0.00014 0.00014 1.78485 A13 1.84726 0.00001 0.00000 -0.00002 -0.00002 1.84725 A14 1.84730 0.00000 0.00000 -0.00008 -0.00009 1.84721 A15 1.87265 0.00000 0.00000 -0.00005 -0.00005 1.87260 A16 1.91214 0.00001 0.00000 0.00010 0.00010 1.91223 A17 1.91799 0.00000 0.00000 -0.00005 -0.00005 1.91795 A18 1.91221 0.00000 0.00000 -0.00002 -0.00002 1.91218 A19 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A20 1.93001 0.00000 0.00000 0.00003 0.00003 1.93004 A21 1.69869 0.00000 0.00000 -0.00020 -0.00020 1.69849 A22 1.73609 0.00000 0.00000 0.00015 0.00015 1.73624 A23 1.64417 0.00000 0.00000 -0.00028 -0.00028 1.64389 A24 2.07693 0.00000 0.00000 0.00002 0.00002 2.07696 A25 2.10597 0.00000 0.00000 0.00013 0.00013 2.10610 A26 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 2.06889 0.00000 0.00000 0.00005 0.00005 2.06894 A28 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A29 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A30 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A31 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A32 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A33 1.69833 0.00000 0.00000 0.00017 0.00017 1.69850 A34 1.73643 0.00000 0.00000 -0.00016 -0.00016 1.73628 A35 1.64372 0.00000 0.00000 0.00026 0.00026 1.64398 A36 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A37 2.10617 0.00000 0.00000 -0.00013 -0.00013 2.10605 A38 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A39 1.88601 0.00000 0.00000 -0.00006 -0.00006 1.88596 A40 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83821 0.00000 0.00000 0.00005 0.00005 1.83825 A43 1.90564 0.00000 0.00000 -0.00002 -0.00002 1.90562 A44 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A45 1.96916 0.00000 0.00000 0.00002 0.00002 1.96917 A46 1.88594 0.00000 0.00000 0.00005 0.00005 1.88599 A47 1.92276 0.00000 0.00000 -0.00004 -0.00004 1.92272 A48 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A49 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83824 D1 -0.00041 0.00000 0.00000 0.00055 0.00055 0.00014 D2 -2.59249 0.00000 0.00000 0.00018 0.00018 -2.59231 D3 1.77279 0.00000 0.00000 0.00013 0.00013 1.77292 D4 2.59220 0.00000 0.00000 0.00028 0.00028 2.59248 D5 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00003 D6 -1.91778 0.00000 0.00000 -0.00015 -0.00015 -1.91793 D7 -1.77283 0.00000 0.00000 0.00004 0.00004 -1.77279 D8 1.91827 0.00000 0.00000 -0.00033 -0.00033 1.91794 D9 0.00037 0.00000 0.00000 -0.00039 -0.00039 -0.00002 D10 2.47227 0.00000 0.00000 -0.00056 -0.00056 2.47171 D11 -0.18686 0.00000 0.00000 -0.00028 -0.00028 -0.18714 D12 -2.16027 0.00000 0.00000 -0.00035 -0.00035 -2.16062 D13 3.03959 0.00000 0.00000 0.00030 0.00030 3.03988 D14 0.92544 0.00000 0.00000 0.00030 0.00030 0.92574 D15 -1.11999 0.00000 0.00000 0.00025 0.00025 -1.11974 D16 -0.99682 0.00000 0.00000 0.00032 0.00032 -0.99650 D17 -3.11096 0.00000 0.00000 0.00032 0.00032 -3.11064 D18 1.12679 0.00000 0.00000 0.00027 0.00027 1.12706 D19 1.00122 0.00000 0.00000 0.00024 0.00024 1.00146 D20 -1.11293 0.00000 0.00000 0.00024 0.00024 -1.11269 D21 3.12483 0.00000 0.00000 0.00019 0.00019 3.12501 D22 0.18666 0.00000 0.00000 0.00044 0.00044 0.18710 D23 -2.47194 0.00000 0.00000 0.00007 0.00007 -2.47187 D24 2.16031 0.00000 0.00000 0.00027 0.00027 2.16058 D25 0.99620 0.00000 0.00000 0.00032 0.00032 0.99652 D26 3.11034 0.00000 0.00000 0.00033 0.00033 3.11067 D27 -1.12734 0.00000 0.00000 0.00028 0.00028 -1.12706 D28 -3.04020 0.00000 0.00000 0.00036 0.00036 -3.03984 D29 -0.92606 0.00000 0.00000 0.00037 0.00037 -0.92569 D30 1.11944 0.00000 0.00000 0.00032 0.00032 1.11976 D31 -1.00180 0.00000 0.00000 0.00037 0.00037 -1.00143 D32 1.11234 0.00000 0.00000 0.00037 0.00037 1.11271 D33 -3.12534 0.00000 0.00000 0.00033 0.00033 -3.12502 D34 -0.30074 0.00000 0.00000 -0.00061 -0.00061 -0.30135 D35 -2.37533 0.00000 0.00000 -0.00061 -0.00061 -2.37594 D36 1.78401 0.00000 0.00000 -0.00068 -0.00068 1.78333 D37 0.30082 0.00000 0.00000 0.00055 0.00055 0.30136 D38 2.37536 0.00001 0.00000 0.00062 0.00062 2.37598 D39 -1.78396 0.00001 0.00000 0.00064 0.00064 -1.78332 D40 -1.15249 0.00000 0.00000 0.00015 0.00015 -1.15234 D41 1.73951 0.00000 0.00000 0.00019 0.00019 1.73970 D42 -2.98730 0.00000 0.00000 0.00009 0.00009 -2.98722 D43 -0.09530 0.00000 0.00000 0.00013 0.00013 -0.09517 D44 0.58119 0.00000 0.00000 -0.00028 -0.00028 0.58091 D45 -2.81000 0.00000 0.00000 -0.00023 -0.00023 -2.81023 D46 1.21306 0.00000 0.00000 0.00049 0.00049 1.21355 D47 -2.96158 0.00000 0.00000 0.00052 0.00052 -2.96105 D48 -0.96189 0.00000 0.00000 0.00050 0.00050 -0.96139 D49 -0.55120 0.00000 0.00000 0.00088 0.00088 -0.55032 D50 1.55736 0.00000 0.00000 0.00091 0.00091 1.55826 D51 -2.72615 0.00000 0.00000 0.00089 0.00089 -2.72526 D52 3.00490 0.00000 0.00000 0.00052 0.00052 3.00542 D53 -1.16973 0.00000 0.00000 0.00055 0.00055 -1.16918 D54 0.82995 0.00000 0.00000 0.00053 0.00053 0.83048 D55 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D56 2.89310 0.00000 0.00000 -0.00014 -0.00014 2.89296 D57 -2.89290 0.00000 0.00000 -0.00009 -0.00009 -2.89299 D58 0.00016 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D59 1.15218 0.00000 0.00000 0.00016 0.00016 1.15234 D60 2.98718 0.00000 0.00000 0.00008 0.00008 2.98726 D61 -0.58080 0.00000 0.00000 -0.00022 -0.00022 -0.58102 D62 -1.73994 0.00000 0.00000 0.00026 0.00026 -1.73967 D63 0.09506 0.00000 0.00000 0.00018 0.00018 0.09524 D64 2.81027 0.00000 0.00000 -0.00012 -0.00012 2.81015 D65 2.96079 0.00000 0.00000 0.00055 0.00055 2.96134 D66 0.96116 0.00000 0.00000 0.00050 0.00050 0.96166 D67 -1.21378 0.00000 0.00000 0.00049 0.00049 -1.21330 D68 -1.55879 0.00000 0.00000 0.00088 0.00088 -1.55792 D69 2.72476 0.00000 0.00000 0.00083 0.00083 2.72559 D70 0.54982 0.00000 0.00000 0.00082 0.00082 0.55064 D71 1.16879 0.00000 0.00000 0.00059 0.00059 1.16938 D72 -0.83084 0.00000 0.00000 0.00054 0.00054 -0.83030 D73 -3.00578 0.00000 0.00000 0.00053 0.00053 -3.00525 D74 0.00087 0.00000 0.00000 -0.00106 -0.00106 -0.00020 D75 -2.09641 0.00000 0.00000 -0.00113 -0.00113 -2.09754 D76 2.16820 0.00000 0.00000 -0.00110 -0.00110 2.16710 D77 2.09825 0.00000 0.00000 -0.00115 -0.00115 2.09710 D78 0.00097 0.00000 0.00000 -0.00121 -0.00121 -0.00024 D79 -2.01760 0.00000 0.00000 -0.00118 -0.00118 -2.01879 D80 -2.16641 0.00000 0.00000 -0.00111 -0.00111 -2.16753 D81 2.01949 0.00000 0.00000 -0.00118 -0.00118 2.01832 D82 0.00092 0.00000 0.00000 -0.00115 -0.00115 -0.00023 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.897488D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716493 -0.691226 -0.871684 2 1 0 0.388492 -1.345204 -1.668029 3 6 0 0.716647 0.692173 -0.870832 4 1 0 0.388698 1.347259 -1.666282 5 8 0 1.780622 1.143913 -0.093682 6 8 0 1.780332 -1.144177 -0.095068 7 6 0 2.578704 -0.000359 0.173719 8 1 0 2.876932 -0.001057 1.225840 9 1 0 3.467631 -0.000067 -0.481865 10 6 0 -1.107675 1.366296 0.358876 11 6 0 -0.785068 0.704875 1.529559 12 6 0 -0.785202 -0.706559 1.528703 13 6 0 -1.107933 -1.366486 0.357205 14 1 0 -0.970147 2.445257 0.306998 15 1 0 -0.318199 1.243962 2.350021 16 1 0 -0.318411 -1.246722 2.348500 17 1 0 -0.970646 -2.445414 0.304033 18 6 0 -2.115741 -0.778243 -0.608399 19 1 0 -3.113049 -1.139280 -0.321653 20 1 0 -1.944717 -1.170663 -1.619866 21 6 0 -2.115486 0.779422 -0.607559 22 1 0 -3.112744 1.140482 -0.320665 23 1 0 -1.944103 1.172877 -1.618564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 C 1.383400 2.212264 0.000000 4 H 2.212297 2.692463 1.081402 0.000000 5 O 2.259512 3.257652 1.392866 2.109946 0.000000 6 O 1.392857 2.109938 2.259517 3.257701 2.288091 7 C 2.244548 3.161909 2.244536 3.161931 1.420492 8 H 3.089245 4.046423 3.089245 4.046435 2.062521 9 H 2.863288 3.563352 2.863286 3.563420 2.074940 10 C 3.012518 3.701229 2.301037 2.518086 2.931983 11 C 3.157492 3.975505 2.831464 3.464648 3.067644 12 C 2.831462 3.464754 3.157494 3.975442 3.555255 13 C 2.301016 2.518197 3.012514 3.701191 3.853460 14 H 3.751210 4.484889 2.702936 2.635506 3.069328 15 H 3.898066 4.831968 3.427720 4.079346 3.222847 16 H 3.427709 4.079451 3.898045 4.831896 4.010652 17 H 2.702947 2.635669 3.751229 4.484900 4.539926 18 C 2.845776 2.777669 3.202096 3.450955 4.375074 19 H 3.894699 3.757117 4.280466 4.500349 5.404902 20 H 2.805651 2.340224 3.333777 3.433207 4.643776 21 C 3.201980 3.450875 2.845682 2.777458 3.946719 22 H 4.280401 4.500297 3.894599 3.756798 4.898629 23 H 3.333389 3.432809 2.805311 2.339796 4.024883 6 7 8 9 10 6 O 0.000000 7 C 1.420550 0.000000 8 H 2.062535 1.093572 0.000000 9 H 2.074988 1.104527 1.806981 0.000000 10 C 3.853457 3.935914 4.300973 4.848424 0.000000 11 C 3.555234 3.694675 3.741769 4.756913 1.382770 12 C 3.067590 3.694667 3.741748 4.756900 2.401919 13 C 2.931902 3.935894 4.300938 4.848394 2.732782 14 H 4.539916 4.311977 4.650671 5.127942 1.088927 15 H 4.010673 3.831014 3.608700 4.888731 2.145436 16 H 3.222773 3.830975 3.608637 4.888683 3.377781 17 H 3.069264 4.311979 4.650641 5.127929 3.814567 18 C 3.946746 4.822305 5.375429 5.638760 2.559467 19 H 4.898627 5.825684 6.290482 6.680481 3.280635 20 H 4.025134 5.004788 5.719643 5.653217 3.324489 21 C 4.374961 4.822227 5.375383 5.638670 1.514630 22 H 5.404882 5.825677 6.290549 6.680432 2.129101 23 H 4.643404 5.004453 5.719365 5.652854 2.155758 11 12 13 14 15 11 C 0.000000 12 C 1.411434 0.000000 13 C 2.401914 1.382775 0.000000 14 H 2.134910 3.385368 3.814563 0.000000 15 H 1.087078 2.167299 3.377785 2.458066 0.000000 16 H 2.167294 1.087077 2.145447 4.268864 2.490684 17 H 3.385362 2.134906 1.088927 4.890673 4.268870 18 C 2.922533 2.518468 1.514628 3.541369 4.009080 19 H 3.499628 3.004986 2.129076 4.223286 4.541903 20 H 3.844647 3.387234 2.155775 4.211588 4.923005 21 C 2.518500 2.922569 2.559463 2.218834 3.491893 22 H 3.005188 3.499882 3.280802 2.585947 3.866879 23 H 3.387192 3.844558 3.324336 2.505061 4.289322 16 17 18 19 20 16 H 0.000000 17 H 2.458073 0.000000 18 C 3.491865 2.218836 0.000000 19 H 3.866687 2.585993 1.098724 0.000000 20 H 4.289357 2.505033 1.098320 1.746809 0.000000 21 C 4.009117 3.541359 1.557666 2.181351 2.203806 22 H 4.542189 4.223444 2.181356 2.279762 2.897171 23 H 4.922899 4.211417 2.203807 2.897324 2.343541 21 22 23 21 C 0.000000 22 H 1.098724 0.000000 23 H 1.098322 1.746800 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755766 -0.691655 -0.889986 2 1 0 0.450600 -1.346114 -1.694967 3 6 0 0.755785 0.691744 -0.889916 4 1 0 0.450541 1.346349 -1.694744 5 8 0 1.797191 1.144026 -0.083075 6 8 0 1.797122 -1.144065 -0.083169 7 6 0 2.587435 -0.000019 0.207566 8 1 0 2.855617 -0.000094 1.267745 9 1 0 3.494649 -0.000012 -0.422468 10 6 0 -1.102828 1.366388 0.287023 11 6 0 -0.813596 0.705660 1.466784 12 6 0 -0.813593 -0.705775 1.466726 13 6 0 -1.102821 -1.366395 0.286898 14 1 0 -0.963966 2.445333 0.238465 15 1 0 -0.370294 1.245255 2.299886 16 1 0 -0.370265 -1.245429 2.299775 17 1 0 -0.963991 -2.445340 0.238264 18 6 0 -2.082804 -0.778795 -0.707315 19 1 0 -3.087835 -1.139765 -0.448846 20 1 0 -1.883049 -1.171770 -1.713285 21 6 0 -2.082697 0.778870 -0.707352 22 1 0 -3.087740 1.139997 -0.449144 23 1 0 -1.882659 1.171771 -1.713297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534199 0.9990773 0.9274517 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 649.1484465417 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 0.000114 0.000000 -0.000047 Ang= 0.01 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) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.70D-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 -0.000001458 -0.000000441 -0.000000680 2 1 -0.000001494 -0.000001058 0.000002238 3 6 0.000006980 0.000000206 0.000006553 4 1 0.000004496 -0.000001305 -0.000001344 5 8 -0.000012287 0.000014216 -0.000000044 6 8 0.000010487 0.000009249 0.000001925 7 6 -0.000002111 -0.000020967 -0.000001877 8 1 -0.000001670 0.000001303 0.000001112 9 1 0.000000510 -0.000001729 0.000002235 10 6 0.000001308 0.000000388 -0.000003734 11 6 -0.000002429 -0.000000654 0.000001429 12 6 0.000001273 0.000000616 -0.000002067 13 6 -0.000001070 -0.000000743 0.000002112 14 1 -0.000001034 0.000000019 0.000000477 15 1 -0.000001776 -0.000000366 0.000000166 16 1 -0.000001577 -0.000000388 0.000000260 17 1 0.000000600 0.000000081 -0.000001273 18 6 0.000000319 0.000002774 -0.000001209 19 1 -0.000000072 0.000000267 -0.000002112 20 1 0.000001570 0.000000325 -0.000000847 21 6 -0.000001061 -0.000001120 -0.000001027 22 1 0.000000336 -0.000000643 -0.000001090 23 1 0.000000160 -0.000000032 -0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020967 RMS 0.000004188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012824 RMS 0.000001747 Search for a saddle point. Step number 15 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00043 0.00244 0.00351 0.00534 Eigenvalues --- 0.01346 0.01446 0.01498 0.01603 0.02309 Eigenvalues --- 0.02410 0.02534 0.02824 0.03213 0.03527 Eigenvalues --- 0.03624 0.04080 0.04362 0.04639 0.05170 Eigenvalues --- 0.05190 0.05472 0.07012 0.07199 0.07499 Eigenvalues --- 0.07504 0.07956 0.08524 0.09159 0.09471 Eigenvalues --- 0.09551 0.10278 0.10662 0.10971 0.11805 Eigenvalues --- 0.11867 0.12650 0.14570 0.18596 0.18969 Eigenvalues --- 0.23025 0.25509 0.25815 0.25893 0.28652 Eigenvalues --- 0.29210 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31954 0.32781 0.33988 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37546 0.38793 0.39143 Eigenvalues --- 0.41572 0.41601 0.43839 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 0.56474 0.55978 0.17472 -0.17411 -0.15466 D10 R2 D61 D44 D70 1 0.15431 -0.12309 0.11763 -0.11710 -0.11179 RFO step: Lambda0=2.215911482D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009473 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.63212 0.00000 0.00000 0.00002 0.00002 2.63214 R4 4.34829 0.00000 0.00000 0.00000 0.00000 4.34829 R5 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63213 -0.00001 0.00000 -0.00003 -0.00003 2.63211 R7 4.34833 0.00000 0.00000 0.00002 0.00002 4.34835 R8 2.68434 0.00001 0.00000 0.00009 0.00009 2.68443 R9 2.68445 -0.00001 0.00000 -0.00009 -0.00009 2.68436 R10 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R15 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A1 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A2 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A3 1.54612 0.00000 0.00000 -0.00003 -0.00003 1.54609 A4 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A5 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A6 1.78480 0.00000 0.00000 -0.00001 -0.00001 1.78479 A7 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22088 A8 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86837 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03264 0.00000 0.00000 0.00001 0.00001 2.03266 A11 1.54599 0.00000 0.00000 0.00003 0.00003 1.54602 A12 1.78485 0.00000 0.00000 0.00000 0.00000 1.78485 A13 1.84725 -0.00001 0.00000 -0.00006 -0.00006 1.84719 A14 1.84721 0.00000 0.00000 -0.00001 -0.00001 1.84721 A15 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A16 1.91223 0.00000 0.00000 -0.00006 -0.00006 1.91218 A17 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A18 1.91218 0.00000 0.00000 0.00004 0.00004 1.91222 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A21 1.69849 0.00000 0.00000 -0.00002 -0.00002 1.69847 A22 1.73624 0.00000 0.00000 0.00004 0.00004 1.73628 A23 1.64389 0.00000 0.00000 0.00001 0.00001 1.64390 A24 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A25 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A26 2.02368 0.00000 0.00000 -0.00001 -0.00001 2.02368 A27 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A28 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A29 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A30 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A31 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A32 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A33 1.69850 0.00000 0.00000 0.00001 0.00001 1.69851 A34 1.73628 0.00000 0.00000 -0.00004 -0.00004 1.73624 A35 1.64398 0.00000 0.00000 -0.00001 -0.00001 1.64397 A36 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 A37 2.10605 0.00000 0.00000 -0.00001 -0.00001 2.10604 A38 2.02369 0.00000 0.00000 0.00001 0.00001 2.02369 A39 1.88596 0.00000 0.00000 0.00000 0.00000 1.88595 A40 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A41 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 A47 1.92272 0.00000 0.00000 0.00000 0.00000 1.92273 A48 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A49 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 D1 0.00014 0.00000 0.00000 -0.00021 -0.00021 -0.00006 D2 -2.59231 0.00000 0.00000 -0.00018 -0.00018 -2.59249 D3 1.77292 0.00000 0.00000 -0.00018 -0.00018 1.77274 D4 2.59248 0.00000 0.00000 -0.00016 -0.00016 2.59232 D5 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D6 -1.91793 0.00000 0.00000 -0.00013 -0.00013 -1.91806 D7 -1.77279 0.00000 0.00000 -0.00017 -0.00017 -1.77297 D8 1.91794 0.00000 0.00000 -0.00015 -0.00015 1.91779 D9 -0.00002 0.00000 0.00000 -0.00015 -0.00015 -0.00017 D10 2.47171 0.00000 0.00000 0.00005 0.00005 2.47176 D11 -0.18714 0.00000 0.00000 -0.00001 -0.00001 -0.18714 D12 -2.16062 0.00000 0.00000 0.00000 0.00000 -2.16062 D13 3.03988 0.00000 0.00000 0.00011 0.00011 3.03999 D14 0.92574 0.00000 0.00000 0.00010 0.00010 0.92584 D15 -1.11974 0.00000 0.00000 0.00010 0.00010 -1.11964 D16 -0.99650 0.00000 0.00000 0.00013 0.00013 -0.99637 D17 -3.11064 0.00000 0.00000 0.00012 0.00012 -3.11052 D18 1.12706 0.00000 0.00000 0.00012 0.00012 1.12718 D19 1.00146 0.00000 0.00000 0.00011 0.00011 1.00157 D20 -1.11269 0.00000 0.00000 0.00011 0.00011 -1.11258 D21 3.12501 0.00000 0.00000 0.00011 0.00011 3.12512 D22 0.18710 0.00000 0.00000 0.00020 0.00020 0.18730 D23 -2.47187 0.00000 0.00000 0.00024 0.00024 -2.47163 D24 2.16058 0.00000 0.00000 0.00020 0.00020 2.16078 D25 0.99652 0.00000 0.00000 0.00013 0.00013 0.99666 D26 3.11067 0.00000 0.00000 0.00013 0.00013 3.11079 D27 -1.12706 0.00000 0.00000 0.00013 0.00013 -1.12693 D28 -3.03984 0.00000 0.00000 0.00010 0.00010 -3.03974 D29 -0.92569 0.00000 0.00000 0.00009 0.00009 -0.92560 D30 1.11976 0.00000 0.00000 0.00010 0.00010 1.11986 D31 -1.00143 0.00000 0.00000 0.00012 0.00012 -1.00131 D32 1.11271 0.00000 0.00000 0.00011 0.00011 1.11283 D33 -3.12502 0.00000 0.00000 0.00012 0.00012 -3.12490 D34 -0.30135 0.00000 0.00000 -0.00021 -0.00021 -0.30155 D35 -2.37594 0.00000 0.00000 -0.00022 -0.00022 -2.37616 D36 1.78333 0.00000 0.00000 -0.00020 -0.00020 1.78313 D37 0.30136 0.00000 0.00000 0.00013 0.00013 0.30149 D38 2.37598 0.00000 0.00000 0.00009 0.00009 2.37607 D39 -1.78332 0.00000 0.00000 0.00013 0.00013 -1.78320 D40 -1.15234 0.00000 0.00000 0.00003 0.00003 -1.15232 D41 1.73970 0.00000 0.00000 0.00000 0.00000 1.73971 D42 -2.98722 0.00000 0.00000 0.00000 0.00000 -2.98722 D43 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D44 0.58091 0.00000 0.00000 0.00003 0.00003 0.58094 D45 -2.81023 0.00000 0.00000 0.00001 0.00001 -2.81022 D46 1.21355 0.00000 0.00000 0.00004 0.00004 1.21359 D47 -2.96105 0.00000 0.00000 0.00004 0.00004 -2.96102 D48 -0.96139 0.00000 0.00000 0.00004 0.00004 -0.96135 D49 -0.55032 0.00000 0.00000 0.00006 0.00006 -0.55026 D50 1.55826 0.00000 0.00000 0.00006 0.00006 1.55832 D51 -2.72526 0.00000 0.00000 0.00006 0.00006 -2.72520 D52 3.00542 0.00000 0.00000 0.00010 0.00010 3.00551 D53 -1.16918 0.00000 0.00000 0.00009 0.00009 -1.16909 D54 0.83048 0.00000 0.00000 0.00009 0.00009 0.83057 D55 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D56 2.89296 0.00000 0.00000 -0.00003 -0.00003 2.89293 D57 -2.89299 0.00000 0.00000 -0.00005 -0.00005 -2.89304 D58 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D59 1.15234 0.00000 0.00000 0.00003 0.00003 1.15238 D60 2.98726 0.00000 0.00000 0.00000 0.00000 2.98726 D61 -0.58102 0.00000 0.00000 0.00004 0.00004 -0.58098 D62 -1.73967 0.00000 0.00000 -0.00001 -0.00001 -1.73969 D63 0.09524 0.00000 0.00000 -0.00005 -0.00005 0.09520 D64 2.81015 0.00000 0.00000 -0.00001 -0.00001 2.81014 D65 2.96134 0.00000 0.00000 0.00004 0.00004 2.96138 D66 0.96166 0.00000 0.00000 0.00004 0.00004 0.96170 D67 -1.21330 0.00000 0.00000 0.00005 0.00005 -1.21325 D68 -1.55792 0.00000 0.00000 0.00005 0.00005 -1.55786 D69 2.72559 0.00000 0.00000 0.00005 0.00005 2.72565 D70 0.55064 0.00000 0.00000 0.00006 0.00006 0.55069 D71 1.16938 0.00000 0.00000 0.00009 0.00009 1.16947 D72 -0.83030 0.00000 0.00000 0.00009 0.00009 -0.83021 D73 -3.00525 0.00000 0.00000 0.00009 0.00009 -3.00516 D74 -0.00020 0.00000 0.00000 -0.00009 -0.00009 -0.00029 D75 -2.09754 0.00000 0.00000 -0.00009 -0.00009 -2.09763 D76 2.16710 0.00000 0.00000 -0.00009 -0.00009 2.16701 D77 2.09710 0.00000 0.00000 -0.00009 -0.00009 2.09701 D78 -0.00024 0.00000 0.00000 -0.00009 -0.00009 -0.00033 D79 -2.01879 0.00000 0.00000 -0.00009 -0.00009 -2.01887 D80 -2.16753 0.00000 0.00000 -0.00009 -0.00009 -2.16762 D81 2.01832 0.00000 0.00000 -0.00009 -0.00009 2.01823 D82 -0.00023 0.00000 0.00000 -0.00009 -0.00009 -0.00032 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.707366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,13) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,10) 2.301 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4205 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4206 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4114 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0871 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2458 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.4615 -DE/DX = 0.0 ! ! A3 A(2,1,13) 88.5861 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.9515 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.0509 -DE/DX = 0.0 ! ! A6 A(6,1,13) 102.2616 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.2496 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.9506 -DE/DX = 0.0 ! ! A9 A(1,3,10) 107.05 -DE/DX = 0.0 ! ! A10 A(4,3,5) 116.4618 -DE/DX = 0.0 ! ! A11 A(4,3,10) 88.5787 -DE/DX = 0.0 ! ! A12 A(5,3,10) 102.2647 -DE/DX = 0.0 ! ! A13 A(3,5,7) 105.8396 -DE/DX = 0.0 ! ! A14 A(1,6,7) 105.8376 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.2921 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.5629 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8904 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.56 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8902 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.5832 -DE/DX = 0.0 ! ! A21 A(3,10,11) 97.3161 -DE/DX = 0.0 ! ! A22 A(3,10,14) 99.4793 -DE/DX = 0.0 ! ! A23 A(3,10,21) 94.1878 -DE/DX = 0.0 ! ! A24 A(11,10,14) 119.0008 -DE/DX = 0.0 ! ! A25 A(11,10,21) 120.6705 -DE/DX = 0.0 ! ! A26 A(14,10,21) 115.9484 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.5415 -DE/DX = 0.0 ! ! A28 A(10,11,15) 120.1305 -DE/DX = 0.0 ! ! A29 A(12,11,15) 119.7623 -DE/DX = 0.0 ! ! A30 A(11,12,13) 118.5408 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.7619 -DE/DX = 0.0 ! ! A32 A(13,12,16) 120.1312 -DE/DX = 0.0 ! ! A33 A(1,13,12) 97.3168 -DE/DX = 0.0 ! ! A34 A(1,13,17) 99.4813 -DE/DX = 0.0 ! ! A35 A(1,13,18) 94.1932 -DE/DX = 0.0 ! ! A36 A(12,13,17) 119.0001 -DE/DX = 0.0 ! ! A37 A(12,13,18) 120.6676 -DE/DX = 0.0 ! ! A38 A(17,13,18) 115.9487 -DE/DX = 0.0 ! ! A39 A(13,18,19) 108.0573 -DE/DX = 0.0 ! ! A40 A(13,18,20) 110.1655 -DE/DX = 0.0 ! ! A41 A(13,18,21) 112.8252 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3241 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1841 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9628 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8254 -DE/DX = 0.0 ! ! A46 A(10,21,22) 108.0591 -DE/DX = 0.0 ! ! A47 A(10,21,23) 110.164 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.1844 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9628 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3233 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.008 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -148.5283 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) 101.5807 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 148.5381 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0017 -DE/DX = 0.0 ! ! D6 D(6,1,3,10) -109.8892 -DE/DX = 0.0 ! ! D7 D(13,1,3,4) -101.5736 -DE/DX = 0.0 ! ! D8 D(13,1,3,5) 109.89 -DE/DX = 0.0 ! ! D9 D(13,1,3,10) -0.0009 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 141.6188 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -10.7221 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -123.7943 -DE/DX = 0.0 ! ! D13 D(2,1,13,12) 174.1725 -DE/DX = 0.0 ! ! D14 D(2,1,13,17) 53.041 -DE/DX = 0.0 ! ! D15 D(2,1,13,18) -64.1566 -DE/DX = 0.0 ! ! D16 D(3,1,13,12) -57.095 -DE/DX = 0.0 ! ! D17 D(3,1,13,17) -178.2266 -DE/DX = 0.0 ! ! D18 D(3,1,13,18) 64.5758 -DE/DX = 0.0 ! ! D19 D(6,1,13,12) 57.3793 -DE/DX = 0.0 ! ! D20 D(6,1,13,17) -63.7522 -DE/DX = 0.0 ! ! D21 D(6,1,13,18) 179.0501 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) 10.7198 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -141.6278 -DE/DX = 0.0 ! ! D24 D(10,3,5,7) 123.7922 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) 57.0966 -DE/DX = 0.0 ! ! D26 D(1,3,10,14) 178.2282 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) -64.576 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -174.1699 -DE/DX = 0.0 ! ! D29 D(4,3,10,14) -53.0383 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) 64.1575 -DE/DX = 0.0 ! ! D31 D(5,3,10,11) -57.3777 -DE/DX = 0.0 ! ! D32 D(5,3,10,14) 63.7538 -DE/DX = 0.0 ! ! D33 D(5,3,10,21) -179.0503 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) -17.2659 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) -136.1311 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) 102.1776 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) 17.2667 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) 136.1338 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) -102.1768 -DE/DX = 0.0 ! ! D40 D(3,10,11,12) -66.0244 -DE/DX = 0.0 ! ! D41 D(3,10,11,15) 99.6776 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) -171.1549 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -5.4528 -DE/DX = 0.0 ! ! D44 D(21,10,11,12) 33.2836 -DE/DX = 0.0 ! ! D45 D(21,10,11,15) -161.0143 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) 69.5312 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) -169.6559 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) -55.0836 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) -31.531 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) 89.2818 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) -156.1458 -DE/DX = 0.0 ! ! D52 D(14,10,21,18) 172.1978 -DE/DX = 0.0 ! ! D53 D(14,10,21,22) -66.9893 -DE/DX = 0.0 ! ! D54 D(14,10,21,23) 47.583 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0001 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) 165.7545 -DE/DX = 0.0 ! ! D57 D(15,11,12,13) -165.7559 -DE/DX = 0.0 ! ! D58 D(15,11,12,16) -0.0015 -DE/DX = 0.0 ! ! D59 D(11,12,13,1) 66.0244 -DE/DX = 0.0 ! ! D60 D(11,12,13,17) 171.1574 -DE/DX = 0.0 ! ! D61 D(11,12,13,18) -33.2898 -DE/DX = 0.0 ! ! D62 D(16,12,13,1) -99.6759 -DE/DX = 0.0 ! ! D63 D(16,12,13,17) 5.4571 -DE/DX = 0.0 ! ! D64 D(16,12,13,18) 161.01 -DE/DX = 0.0 ! ! D65 D(1,13,18,19) 169.6721 -DE/DX = 0.0 ! ! D66 D(1,13,18,20) 55.0991 -DE/DX = 0.0 ! ! D67 D(1,13,18,21) -69.5168 -DE/DX = 0.0 ! ! D68 D(12,13,18,19) -89.262 -DE/DX = 0.0 ! ! D69 D(12,13,18,20) 156.1649 -DE/DX = 0.0 ! ! D70 D(12,13,18,21) 31.5491 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) 67.0005 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) -47.5726 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) -172.1884 -DE/DX = 0.0 ! ! D74 D(13,18,21,10) -0.0112 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -120.1801 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 124.1659 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.1551 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.0139 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.6679 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -124.1901 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.641 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -0.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716493 -0.691226 -0.871684 2 1 0 0.388492 -1.345204 -1.668029 3 6 0 0.716647 0.692173 -0.870832 4 1 0 0.388698 1.347259 -1.666282 5 8 0 1.780622 1.143913 -0.093682 6 8 0 1.780332 -1.144177 -0.095068 7 6 0 2.578704 -0.000359 0.173719 8 1 0 2.876932 -0.001057 1.225840 9 1 0 3.467631 -0.000067 -0.481865 10 6 0 -1.107675 1.366296 0.358876 11 6 0 -0.785068 0.704875 1.529559 12 6 0 -0.785202 -0.706559 1.528703 13 6 0 -1.107933 -1.366486 0.357205 14 1 0 -0.970147 2.445257 0.306998 15 1 0 -0.318199 1.243962 2.350021 16 1 0 -0.318411 -1.246722 2.348500 17 1 0 -0.970646 -2.445414 0.304033 18 6 0 -2.115741 -0.778243 -0.608399 19 1 0 -3.113049 -1.139280 -0.321653 20 1 0 -1.944717 -1.170663 -1.619866 21 6 0 -2.115486 0.779422 -0.607559 22 1 0 -3.112744 1.140482 -0.320665 23 1 0 -1.944103 1.172877 -1.618564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 C 1.383400 2.212264 0.000000 4 H 2.212297 2.692463 1.081402 0.000000 5 O 2.259512 3.257652 1.392866 2.109946 0.000000 6 O 1.392857 2.109938 2.259517 3.257701 2.288091 7 C 2.244548 3.161909 2.244536 3.161931 1.420492 8 H 3.089245 4.046423 3.089245 4.046435 2.062521 9 H 2.863288 3.563352 2.863286 3.563420 2.074940 10 C 3.012518 3.701229 2.301037 2.518086 2.931983 11 C 3.157492 3.975505 2.831464 3.464648 3.067644 12 C 2.831462 3.464754 3.157494 3.975442 3.555255 13 C 2.301016 2.518197 3.012514 3.701191 3.853460 14 H 3.751210 4.484889 2.702936 2.635506 3.069328 15 H 3.898066 4.831968 3.427720 4.079346 3.222847 16 H 3.427709 4.079451 3.898045 4.831896 4.010652 17 H 2.702947 2.635669 3.751229 4.484900 4.539926 18 C 2.845776 2.777669 3.202096 3.450955 4.375074 19 H 3.894699 3.757117 4.280466 4.500349 5.404902 20 H 2.805651 2.340224 3.333777 3.433207 4.643776 21 C 3.201980 3.450875 2.845682 2.777458 3.946719 22 H 4.280401 4.500297 3.894599 3.756798 4.898629 23 H 3.333389 3.432809 2.805311 2.339796 4.024883 6 7 8 9 10 6 O 0.000000 7 C 1.420550 0.000000 8 H 2.062535 1.093572 0.000000 9 H 2.074988 1.104527 1.806981 0.000000 10 C 3.853457 3.935914 4.300973 4.848424 0.000000 11 C 3.555234 3.694675 3.741769 4.756913 1.382770 12 C 3.067590 3.694667 3.741748 4.756900 2.401919 13 C 2.931902 3.935894 4.300938 4.848394 2.732782 14 H 4.539916 4.311977 4.650671 5.127942 1.088927 15 H 4.010673 3.831014 3.608700 4.888731 2.145436 16 H 3.222773 3.830975 3.608637 4.888683 3.377781 17 H 3.069264 4.311979 4.650641 5.127929 3.814567 18 C 3.946746 4.822305 5.375429 5.638760 2.559467 19 H 4.898627 5.825684 6.290482 6.680481 3.280635 20 H 4.025134 5.004788 5.719643 5.653217 3.324489 21 C 4.374961 4.822227 5.375383 5.638670 1.514630 22 H 5.404882 5.825677 6.290549 6.680432 2.129101 23 H 4.643404 5.004453 5.719365 5.652854 2.155758 11 12 13 14 15 11 C 0.000000 12 C 1.411434 0.000000 13 C 2.401914 1.382775 0.000000 14 H 2.134910 3.385368 3.814563 0.000000 15 H 1.087078 2.167299 3.377785 2.458066 0.000000 16 H 2.167294 1.087077 2.145447 4.268864 2.490684 17 H 3.385362 2.134906 1.088927 4.890673 4.268870 18 C 2.922533 2.518468 1.514628 3.541369 4.009080 19 H 3.499628 3.004986 2.129076 4.223286 4.541903 20 H 3.844647 3.387234 2.155775 4.211588 4.923005 21 C 2.518500 2.922569 2.559463 2.218834 3.491893 22 H 3.005188 3.499882 3.280802 2.585947 3.866879 23 H 3.387192 3.844558 3.324336 2.505061 4.289322 16 17 18 19 20 16 H 0.000000 17 H 2.458073 0.000000 18 C 3.491865 2.218836 0.000000 19 H 3.866687 2.585993 1.098724 0.000000 20 H 4.289357 2.505033 1.098320 1.746809 0.000000 21 C 4.009117 3.541359 1.557666 2.181351 2.203806 22 H 4.542189 4.223444 2.181356 2.279762 2.897171 23 H 4.922899 4.211417 2.203807 2.897324 2.343541 21 22 23 21 C 0.000000 22 H 1.098724 0.000000 23 H 1.098322 1.746800 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755766 -0.691655 -0.889986 2 1 0 0.450600 -1.346114 -1.694967 3 6 0 0.755785 0.691744 -0.889916 4 1 0 0.450541 1.346349 -1.694744 5 8 0 1.797191 1.144026 -0.083075 6 8 0 1.797122 -1.144065 -0.083169 7 6 0 2.587435 -0.000019 0.207566 8 1 0 2.855617 -0.000094 1.267745 9 1 0 3.494649 -0.000012 -0.422468 10 6 0 -1.102828 1.366388 0.287023 11 6 0 -0.813596 0.705660 1.466784 12 6 0 -0.813593 -0.705775 1.466726 13 6 0 -1.102821 -1.366395 0.286898 14 1 0 -0.963966 2.445333 0.238465 15 1 0 -0.370294 1.245255 2.299886 16 1 0 -0.370265 -1.245429 2.299775 17 1 0 -0.963991 -2.445340 0.238264 18 6 0 -2.082804 -0.778795 -0.707315 19 1 0 -3.087835 -1.139765 -0.448846 20 1 0 -1.883049 -1.171770 -1.713285 21 6 0 -2.082697 0.778870 -0.707352 22 1 0 -3.087740 1.139997 -0.449144 23 1 0 -1.882659 1.171771 -1.713297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534199 0.9990773 0.9274517 ********************************************************************** 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 -- -10.18578 -10.18561 -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 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 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 -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 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 -0.00001 0.00000 -0.00012 0.70044 0.70396 2 2S -0.00003 0.00029 -0.00037 0.03452 0.03570 3 2PX -0.00013 0.00022 0.00006 0.00042 0.00032 4 2PY 0.00002 -0.00015 -0.00013 -0.00028 0.00006 5 2PZ -0.00010 0.00020 0.00003 0.00052 0.00061 6 3S 0.00088 -0.00190 0.00100 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0.00000 0.00000 0.00109 0.00000 174 2PY -0.00059 0.00253 -0.00062 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 187 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00010 0.21519 168 2S 0.00003 0.11332 0.15965 169 20 H 1S 0.00199 -0.00052 -0.00805 0.21677 170 2S 0.00044 -0.00875 -0.02613 0.11803 0.17240 171 21 C 1S 0.00000 0.00000 0.00014 0.00000 0.00010 172 2S 0.00000 -0.00013 -0.00231 -0.00011 -0.00182 173 2PX 0.00000 -0.00014 -0.00158 -0.00001 -0.00019 174 2PY 0.00000 -0.00033 -0.00474 -0.00033 -0.00489 175 2PZ 0.00109 -0.00001 -0.00023 -0.00012 -0.00166 176 3S 0.00000 -0.00222 -0.00949 -0.00129 -0.00249 177 3PX 0.00000 -0.00148 -0.00415 -0.00003 -0.00028 178 3PY 0.00000 -0.00193 -0.00662 -0.00262 -0.00791 179 3PZ 0.00071 -0.00002 -0.00039 -0.00133 -0.00417 180 4XX 0.00000 -0.00001 -0.00008 0.00000 0.00024 181 4YY 0.00000 0.00003 -0.00005 0.00002 -0.00015 182 4ZZ 0.00000 0.00000 0.00021 0.00000 -0.00007 183 4XY 0.00000 0.00006 0.00029 0.00000 0.00002 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00001 0.00003 0.00006 0.00030 186 22 H 1S 0.00001 -0.00005 -0.00190 0.00000 0.00043 187 2S 0.00003 -0.00190 -0.00682 0.00037 0.00391 188 23 H 1S 0.00006 0.00000 0.00037 -0.00004 -0.00166 189 2S 0.00030 0.00043 0.00391 -0.00166 -0.00812 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39946 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40014 176 3S -0.03468 0.23023 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10533 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00167 0.02754 0.08143 0.00963 0.00594 187 2S -0.00062 0.01033 0.05295 0.00575 0.00400 188 23 H 1S -0.00165 0.02726 0.00378 0.01178 0.08206 189 2S -0.00051 0.00973 0.00277 0.00736 0.05512 176 177 178 179 180 176 3S 0.31661 177 3PX 0.00000 0.08894 178 3PY 0.00000 0.00000 0.08741 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03249 0.05357 0.00703 0.00301 0.00518 187 2S 0.00684 0.05341 0.00609 0.00313 0.00547 188 23 H 1S 0.02945 0.00217 0.00756 0.05194 -0.00099 189 2S -0.00242 0.00260 0.00717 0.05288 -0.00306 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 187 2S -0.00158 -0.00261 0.00038 0.00015 0.00003 188 23 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 189 2S -0.00121 0.00568 0.00002 0.00009 0.00044 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00052 -0.00805 0.21677 189 2S -0.00875 -0.02613 0.11803 0.17241 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75456 5 2PZ 0.64393 6 3S 0.48907 7 3PX 0.27374 8 3PY 0.17607 9 3PZ 0.24778 10 4XX -0.00674 11 4YY 0.00491 12 4ZZ -0.00146 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 H 1S 0.52886 17 2S 0.31107 18 3 C 1S 1.99220 19 2S 0.70368 20 2PX 0.60644 21 2PY 0.75458 22 2PZ 0.64390 23 3S 0.48907 24 3PX 0.27372 25 3PY 0.17607 26 3PZ 0.24781 27 4XX -0.00674 28 4YY 0.00492 29 4ZZ -0.00147 30 4XY 0.01211 31 4XZ 0.01183 32 4YZ 0.01347 33 4 H 1S 0.52886 34 2S 0.31107 35 5 O 1S 1.99235 36 2S 0.89848 37 2PX 0.90463 38 2PY 0.96625 39 2PZ 1.04402 40 3S 1.01130 41 3PX 0.48633 42 3PY 0.56109 43 3PZ 0.60066 44 4XX 0.00299 45 4YY -0.00142 46 4ZZ -0.00756 47 4XY 0.00877 48 4XZ 0.00462 49 4YZ 0.00584 50 6 O 1S 1.99235 51 2S 0.89849 52 2PX 0.90462 53 2PY 0.96624 54 2PZ 1.04402 55 3S 1.01131 56 3PX 0.48634 57 3PY 0.56110 58 3PZ 0.60065 59 4XX 0.00298 60 4YY -0.00142 61 4ZZ -0.00756 62 4XY 0.00877 63 4XZ 0.00462 64 4YZ 0.00584 65 7 C 1S 1.99194 66 2S 0.71161 67 2PX 0.67633 68 2PY 0.53364 69 2PZ 0.77481 70 3S 0.44897 71 3PX 0.18880 72 3PY 0.10122 73 3PZ 0.28844 74 4XX 0.00762 75 4YY 0.00402 76 4ZZ 0.01050 77 4XY 0.02513 78 4XZ 0.01632 79 4YZ 0.01270 80 8 H 1S 0.54105 81 2S 0.30638 82 9 H 1S 0.54065 83 2S 0.33334 84 10 C 1S 1.99262 85 2S 0.70375 86 2PX 0.60226 87 2PY 0.72574 88 2PZ 0.69717 89 3S 0.58678 90 3PX 0.33971 91 3PY 0.24543 92 3PZ 0.24618 93 4XX -0.01606 94 4YY 0.01166 95 4ZZ -0.00554 96 4XY 0.00345 97 4XZ 0.00783 98 4YZ 0.00693 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60696 102 2PY 0.74878 103 2PZ 0.72128 104 3S 0.49775 105 3PX 0.40281 106 3PY 0.20001 107 3PZ 0.21534 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00312 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99196 115 2S 0.70788 116 2PX 0.60697 117 2PY 0.74878 118 2PZ 0.72128 119 3S 0.49776 120 3PX 0.40281 121 3PY 0.20002 122 3PZ 0.21533 123 4XX -0.01975 124 4YY 0.00166 125 4ZZ 0.00312 126 4XY 0.00646 127 4XZ 0.00532 128 4YZ 0.01200 129 13 C 1S 1.99262 130 2S 0.70375 131 2PX 0.60227 132 2PY 0.72573 133 2PZ 0.69717 134 3S 0.58679 135 3PX 0.33969 136 3PY 0.24543 137 3PZ 0.24619 138 4XX -0.01606 139 4YY 0.01166 140 4ZZ -0.00554 141 4XY 0.00345 142 4XZ 0.00783 143 4YZ 0.00693 144 14 H 1S 0.53316 145 2S 0.34211 146 15 H 1S 0.53326 147 2S 0.34344 148 16 H 1S 0.53326 149 2S 0.34344 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.52925 168 2S 0.32172 169 20 H 1S 0.53342 170 2S 0.33924 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58577 177 3PX 0.31162 178 3PY 0.27243 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925816 0.363414 0.511382 -0.045549 -0.040897 0.232651 2 H 0.363414 0.566952 -0.045552 -0.000242 0.002095 -0.034867 3 C 0.511382 -0.045552 4.925825 0.363410 0.232652 -0.040896 4 H -0.045549 -0.000242 0.363410 0.566943 -0.034864 0.002095 5 O -0.040897 0.002095 0.232652 -0.034864 8.198854 -0.046016 6 O 0.232651 -0.034867 -0.040896 0.002095 -0.046016 8.198885 7 C -0.062512 0.005511 -0.062512 0.005511 0.265679 0.265661 8 H 0.005085 -0.000316 0.005086 -0.000316 -0.034083 -0.034082 9 H 0.005053 0.000721 0.005053 0.000721 -0.050473 -0.050466 10 C -0.005101 0.001566 0.108681 -0.025387 -0.020445 -0.000063 11 C -0.027137 0.001155 -0.014276 -0.000242 0.001624 0.002495 12 C -0.014280 -0.000241 -0.027141 0.001156 0.002495 0.001625 13 C 0.108686 -0.025384 -0.005097 0.001566 -0.000063 -0.020448 14 H 0.000944 -0.000045 -0.008926 0.000007 0.000695 -0.000014 15 H 0.000247 0.000012 0.000047 -0.000105 0.000455 -0.000013 16 H 0.000046 -0.000105 0.000247 0.000012 -0.000013 0.000455 17 H -0.008925 0.000007 0.000944 -0.000045 -0.000014 0.000694 18 C -0.016333 -0.002064 -0.008677 0.000177 0.000172 0.000367 19 H 0.002106 -0.000275 0.000388 0.000014 -0.000001 -0.000024 20 H -0.005286 0.007909 0.000464 -0.000510 -0.000004 0.000142 21 C -0.008676 0.000177 -0.016330 -0.002068 0.000367 0.000172 22 H 0.000388 0.000014 0.002107 -0.000275 -0.000024 -0.000001 23 H 0.000464 -0.000511 -0.005291 0.007915 0.000142 -0.000004 7 8 9 10 11 12 1 C -0.062512 0.005085 0.005053 -0.005101 -0.027137 -0.014280 2 H 0.005511 -0.000316 0.000721 0.001566 0.001155 -0.000241 3 C -0.062512 0.005086 0.005053 0.108681 -0.014276 -0.027141 4 H 0.005511 -0.000316 0.000721 -0.025387 -0.000242 0.001156 5 O 0.265679 -0.034083 -0.050473 -0.020445 0.001624 0.002495 6 O 0.265661 -0.034082 -0.050466 -0.000063 0.002495 0.001625 7 C 4.653392 0.370047 0.344926 0.001062 0.002093 0.002094 8 H 0.370047 0.603084 -0.067650 0.000223 -0.000027 -0.000027 9 H 0.344926 -0.067650 0.685951 -0.000104 0.000173 0.000173 10 C 0.001062 0.000223 -0.000104 4.996741 0.567568 -0.040451 11 C 0.002093 -0.000027 0.000173 0.567568 4.863725 0.513840 12 C 0.002094 -0.000027 0.000173 -0.040451 0.513840 4.863762 13 C 0.001062 0.000223 -0.000104 -0.023076 -0.040454 0.567551 14 H -0.000074 0.000003 0.000000 0.361727 -0.038390 0.007059 15 H 0.000109 0.000088 0.000002 -0.049076 0.366954 -0.050071 16 H 0.000109 0.000088 0.000002 0.005863 -0.050070 0.366954 17 H -0.000074 0.000003 0.000000 0.000197 0.007059 -0.038391 18 C 0.000003 -0.000003 0.000003 -0.035092 -0.030115 -0.024796 19 H 0.000000 0.000000 0.000000 0.002204 0.001828 -0.005808 20 H -0.000011 -0.000001 0.000001 0.001630 0.000899 0.003490 21 C 0.000003 -0.000003 0.000003 0.371243 -0.024796 -0.030119 22 H 0.000000 0.000000 0.000000 -0.034288 -0.005804 0.001826 23 H -0.000011 -0.000001 0.000001 -0.037713 0.003489 0.000899 13 14 15 16 17 18 1 C 0.108686 0.000944 0.000247 0.000046 -0.008925 -0.016333 2 H -0.025384 -0.000045 0.000012 -0.000105 0.000007 -0.002064 3 C -0.005097 -0.008926 0.000047 0.000247 0.000944 -0.008677 4 H 0.001566 0.000007 -0.000105 0.000012 -0.000045 0.000177 5 O -0.000063 0.000695 0.000455 -0.000013 -0.000014 0.000172 6 O -0.020448 -0.000014 -0.000013 0.000455 0.000694 0.000367 7 C 0.001062 -0.000074 0.000109 0.000109 -0.000074 0.000003 8 H 0.000223 0.000003 0.000088 0.000088 0.000003 -0.000003 9 H -0.000104 0.000000 0.000002 0.000002 0.000000 0.000003 10 C -0.023076 0.361727 -0.049076 0.005863 0.000197 -0.035092 11 C -0.040454 -0.038390 0.366954 -0.050070 0.007059 -0.030115 12 C 0.567551 0.007059 -0.050071 0.366954 -0.038391 -0.024796 13 C 4.996751 0.000197 0.005863 -0.049075 0.361728 0.371235 14 H 0.000197 0.610156 -0.007911 -0.000146 -0.000003 0.005215 15 H 0.005863 -0.007911 0.612036 -0.007056 -0.000146 -0.000116 16 H -0.049075 -0.000146 -0.007056 0.612033 -0.007911 0.005622 17 H 0.361728 -0.000003 -0.000146 -0.007911 0.610156 -0.053190 18 C 0.371235 0.005215 -0.000116 0.005622 -0.053190 5.075078 19 H -0.034292 -0.000109 -0.000002 -0.000064 -0.000542 0.368642 20 H -0.037705 -0.000165 0.000016 -0.000185 -0.001212 0.356913 21 C -0.035090 -0.053192 0.005622 -0.000116 0.005215 0.329148 22 H 0.002206 -0.000543 -0.000064 -0.000002 -0.000109 -0.035153 23 H 0.001628 -0.001210 -0.000185 0.000016 -0.000165 -0.028744 19 20 21 22 23 1 C 0.002106 -0.005286 -0.008676 0.000388 0.000464 2 H -0.000275 0.007909 0.000177 0.000014 -0.000511 3 C 0.000388 0.000464 -0.016330 0.002107 -0.005291 4 H 0.000014 -0.000510 -0.002068 -0.000275 0.007915 5 O -0.000001 -0.000004 0.000367 -0.000024 0.000142 6 O -0.000024 0.000142 0.000172 -0.000001 -0.000004 7 C 0.000000 -0.000011 0.000003 0.000000 -0.000011 8 H 0.000000 -0.000001 -0.000003 0.000000 -0.000001 9 H 0.000000 0.000001 0.000003 0.000000 0.000001 10 C 0.002204 0.001630 0.371243 -0.034288 -0.037713 11 C 0.001828 0.000899 -0.024796 -0.005804 0.003489 12 C -0.005808 0.003490 -0.030119 0.001826 0.000899 13 C -0.034292 -0.037705 -0.035090 0.002206 0.001628 14 H -0.000109 -0.000165 -0.053192 -0.000543 -0.001210 15 H -0.000002 0.000016 0.005622 -0.000064 -0.000185 16 H -0.000064 -0.000185 -0.000116 -0.000002 0.000016 17 H -0.000542 -0.001212 0.005215 -0.000109 -0.000165 18 C 0.368642 0.356913 0.329148 -0.035153 -0.028744 19 H 0.601474 -0.043449 -0.035155 -0.010679 0.004712 20 H -0.043449 0.625238 -0.028744 0.004710 -0.011487 21 C -0.035155 -0.028744 5.075085 0.368639 0.356909 22 H -0.010679 0.004710 0.368639 0.601475 -0.043451 23 H 0.004712 -0.011487 0.356909 -0.043451 0.625256 Mulliken charges: 1 1 C 0.078411 2 H 0.160067 3 C 0.078414 4 H 0.160074 5 O -0.478332 6 O -0.478348 7 C 0.207929 8 H 0.152577 9 H 0.126016 10 C -0.147907 11 C -0.101591 12 C -0.101599 13 C -0.147908 14 H 0.124724 15 H 0.123298 16 H 0.123298 17 H 0.124723 18 C -0.278292 19 H 0.149028 20 H 0.127347 21 C -0.278296 22 H 0.149024 23 H 0.127342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238478 3 C 0.238488 5 O -0.478332 6 O -0.478348 7 C 0.486522 10 C -0.023182 11 C 0.021706 12 C 0.021699 13 C -0.023185 18 C -0.001916 21 C -0.001929 Electronic spatial extent (au): = 1485.1431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7684 YYY= 0.0011 ZZZ= -0.9048 XYY= -4.0792 XXY= -0.0002 XXZ= 0.4505 XZZ= 11.0207 YZZ= -0.0005 YYZ= -2.8065 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8723 YYYY= -453.5190 ZZZZ= -374.8220 XXXY= -0.0023 XXXZ= 18.8564 YYYX= 0.0008 YYYZ= -0.0005 ZZZX= 10.3964 ZZZY= 0.0024 XXYY= -281.2163 XXZZ= -255.2227 YYZZ= -134.5005 XXYZ= -0.0011 YYXZ= 1.1869 ZZXY= -0.0002 N-N= 6.491484465417D+02 E-N=-2.463404645168D+03 KE= 4.958692741997D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026243 2 O -19.168143 29.026376 3 O -10.286021 15.888300 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184998 15.891274 9 O -10.184982 15.885141 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290470 13 O -1.006405 2.783784 14 O -0.830583 1.393776 15 O -0.761101 1.732922 16 O -0.735992 1.473512 17 O -0.729959 1.511906 18 O -0.641461 1.871420 19 O -0.607851 1.696721 20 O -0.606735 1.505166 21 O -0.585295 1.405903 22 O -0.528810 1.344190 23 O -0.500667 1.235629 24 O -0.494693 0.988552 25 O -0.470843 1.372462 26 O -0.453095 1.129764 27 O -0.451443 1.558033 28 O -0.439882 1.455803 29 O -0.408474 1.373780 30 O -0.397518 1.222878 31 O -0.388483 1.335220 32 O -0.379531 1.738036 33 O -0.362681 1.577070 34 O -0.351208 2.030639 35 O -0.345828 1.372144 36 O -0.328504 2.080143 37 O -0.322522 1.474614 38 O -0.317248 1.376122 39 O -0.274649 1.485693 40 O -0.196482 1.364467 41 O -0.190515 1.731277 42 V -0.004619 1.485935 43 V 0.015432 1.609498 44 V 0.081001 0.915248 45 V 0.109309 1.687716 46 V 0.112676 1.183783 47 V 0.119648 0.934076 48 V 0.130579 1.027793 49 V 0.133834 1.168573 50 V 0.145662 1.769711 51 V 0.154505 1.476256 52 V 0.169647 1.340496 53 V 0.171653 1.165918 54 V 0.175191 1.480739 55 V 0.180019 1.673960 56 V 0.197234 1.280005 57 V 0.202998 1.210208 58 V 0.212508 2.247448 59 V 0.242898 1.377322 60 V 0.243185 1.426401 61 V 0.247893 1.298374 62 V 0.305768 1.659866 63 V 0.317429 1.461580 64 V 0.328670 1.784373 65 V 0.375845 2.420561 66 V 0.435524 1.974860 67 V 0.470779 1.836070 68 V 0.482678 1.849514 69 V 0.487317 1.723784 70 V 0.505736 1.943563 71 V 0.530408 2.089273 72 V 0.534095 2.108602 73 V 0.546821 2.682750 74 V 0.570173 2.010598 75 V 0.573647 2.105120 76 V 0.582502 1.892932 77 V 0.582921 2.333199 78 V 0.605967 2.037509 79 V 0.626449 1.941508 80 V 0.646685 2.544751 81 V 0.651715 2.585746 82 V 0.680284 2.396477 83 V 0.691771 2.207460 84 V 0.725478 2.419983 85 V 0.738150 2.502933 86 V 0.747112 2.102217 87 V 0.763059 2.595417 88 V 0.804860 2.689972 89 V 0.813033 2.493382 90 V 0.824736 2.636197 91 V 0.835676 2.550317 92 V 0.847814 2.543811 93 V 0.849115 2.717497 94 V 0.859111 2.467545 95 V 0.866605 2.758929 96 V 0.882296 2.477123 97 V 0.888054 2.763390 98 V 0.891083 2.716569 99 V 0.897250 2.421029 100 V 0.904017 2.640438 101 V 0.919501 2.645886 102 V 0.950550 2.581710 103 V 0.962275 2.723176 104 V 0.973369 2.502683 105 V 0.985604 2.701677 106 V 1.011361 2.626959 107 V 1.053439 2.444089 108 V 1.076114 2.863431 109 V 1.120441 2.670292 110 V 1.129671 2.448800 111 V 1.140317 2.491337 112 V 1.148107 2.912331 113 V 1.199618 2.731680 114 V 1.202988 2.409995 115 V 1.251519 2.443004 116 V 1.289980 2.614602 117 V 1.314333 3.088289 118 V 1.329329 2.513777 119 V 1.399920 2.550919 120 V 1.415031 2.593796 121 V 1.441402 2.613812 122 V 1.462978 2.614755 123 V 1.486732 2.665670 124 V 1.533142 2.751286 125 V 1.563859 2.815576 126 V 1.584151 2.784679 127 V 1.629005 2.826461 128 V 1.644022 2.794667 129 V 1.679860 2.875106 130 V 1.732423 2.883872 131 V 1.746844 2.873347 132 V 1.759803 3.108720 133 V 1.792158 3.008148 134 V 1.857994 3.081147 135 V 1.870895 3.167635 136 V 1.893815 3.375203 137 V 1.898637 3.266035 138 V 1.944175 3.272838 139 V 1.961286 3.454020 140 V 1.963131 3.439893 141 V 1.988868 3.731268 142 V 2.013152 3.677604 143 V 2.015461 3.676382 144 V 2.023242 3.500481 145 V 2.059251 3.569062 146 V 2.077818 3.498381 147 V 2.098825 3.469771 148 V 2.113567 3.535464 149 V 2.181237 3.674420 150 V 2.183735 3.631586 151 V 2.237841 3.551380 152 V 2.261893 3.625861 153 V 2.278215 3.580900 154 V 2.279626 3.533977 155 V 2.316285 3.724490 156 V 2.318615 3.591506 157 V 2.372398 3.754119 158 V 2.414592 3.847200 159 V 2.448602 3.809389 160 V 2.459894 3.794921 161 V 2.464064 3.874421 162 V 2.482327 3.840165 163 V 2.510893 4.035291 164 V 2.550415 3.953393 165 V 2.590774 4.382839 166 V 2.633657 4.414819 167 V 2.648747 4.252936 168 V 2.674127 4.230538 169 V 2.691907 4.389541 170 V 2.701508 4.314834 171 V 2.754755 4.306815 172 V 2.767604 4.287625 173 V 2.803465 4.638534 174 V 2.888682 4.501858 175 V 2.896739 4.660073 176 V 2.943394 4.756896 177 V 3.132756 4.935426 178 V 3.137584 4.878537 179 V 4.011890 10.923907 180 V 4.124316 10.774064 181 V 4.127735 10.127356 182 V 4.223123 10.317905 183 V 4.288357 10.231833 184 V 4.360766 10.435638 185 V 4.379917 10.329796 186 V 4.448626 10.394574 187 V 4.509003 10.502706 188 V 4.603263 10.567493 189 V 4.870962 11.529699 Total kinetic energy from orbitals= 4.958692741997D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\01-Dec-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\NOV 30 HLY EX2 ENDO TS OPT 63 1G\\0,1\C,0.7164928934,-0.6912262509,-0.8716839711\H,0.3884919888,-1.3 452035685,-1.6680293171\C,0.7166468994,0.6921729967,-0.8708317959\H,0. 3886975568,1.3472590708,-1.6662821315\O,1.78062245,1.1439134482,-0.093 6824159\O,1.7803322488,-1.1441772101,-0.0950680043\C,2.5787041576,-0.0 003591597,0.1737185809\H,2.8769317717,-0.0010574903,1.2258399911\H,3.4 676309139,-0.0000670929,-0.4818645507\C,-1.1076747544,1.3662963799,0.3 588761805\C,-0.7850684714,0.7048754359,1.5295593861\C,-0.7852016161,-0 .7065587701,1.5287031534\C,-1.1079330275,-1.3664855627,0.3572054026\H, -0.9701467442,2.4452574731,0.3069978198\H,-0.3181985422,1.2439623885,2 .3500206019\H,-0.3184109183,-1.2467216176,2.3485000907\H,-0.9706462096 ,-2.4454141201,0.3040327156\C,-2.1157410758,-0.7782434886,-0.608399371 2\H,-3.1130494352,-1.1392803777,-0.3216532799\H,-1.9447174255,-1.17066 33372,-1.6198657579\C,-2.1154863439,0.7794218733,-0.6075590249\H,-3.11 27438897,1.1404816989,-0.3206651786\H,-1.9441034264,1.1728772812,-1.61 85641236\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=7.03 5e-09\RMSF=4.188e-06\Dipole=-0.0623559,0.0003418,-0.4248632\Quadrupole =0.4501964,-1.7111238,1.2609274,-0.0014449,2.1264547,-0.0020394\PG=C01 [X(C9H12O2)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 1 hours 29 minutes 45.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 00:15:07 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" ------------------------------- NOV 30 HLY EX2 ENDO TS OPT 631G ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7164928934,-0.6912262509,-0.8716839711 H,0,0.3884919888,-1.3452035685,-1.6680293171 C,0,0.7166468994,0.6921729967,-0.8708317959 H,0,0.3886975568,1.3472590708,-1.6662821315 O,0,1.78062245,1.1439134482,-0.0936824159 O,0,1.7803322488,-1.1441772101,-0.0950680043 C,0,2.5787041576,-0.0003591597,0.1737185809 H,0,2.8769317717,-0.0010574903,1.2258399911 H,0,3.4676309139,-0.0000670929,-0.4818645507 C,0,-1.1076747544,1.3662963799,0.3588761805 C,0,-0.7850684714,0.7048754359,1.5295593861 C,0,-0.7852016161,-0.7065587701,1.5287031534 C,0,-1.1079330275,-1.3664855627,0.3572054026 H,0,-0.9701467442,2.4452574731,0.3069978198 H,0,-0.3181985422,1.2439623885,2.3500206019 H,0,-0.3184109183,-1.2467216176,2.3485000907 H,0,-0.9706462096,-2.4454141201,0.3040327156 C,0,-2.1157410758,-0.7782434886,-0.6083993712 H,0,-3.1130494352,-1.1392803777,-0.3216532799 H,0,-1.9447174255,-1.1706633372,-1.6198657579 C,0,-2.1154863439,0.7794218733,-0.6075590249 H,0,-3.1127438897,1.1404816989,-0.3206651786 H,0,-1.9441034264,1.1728772812,-1.6185641236 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3834 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.301 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,10) 2.301 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4205 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4206 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0936 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1045 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5146 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3828 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0871 calculate D2E/DX2 analytically ! ! R19 R(13,17) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5577 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.2458 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 116.4615 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 88.5861 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 108.9515 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.0509 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 102.2616 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 127.2496 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 108.9506 calculate D2E/DX2 analytically ! ! A9 A(1,3,10) 107.05 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 116.4618 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 88.5787 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 102.2647 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 105.8396 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 105.8376 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 107.2921 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.5629 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 109.8904 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.56 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.8902 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 110.5832 calculate D2E/DX2 analytically ! ! A21 A(3,10,11) 97.3161 calculate D2E/DX2 analytically ! ! A22 A(3,10,14) 99.4793 calculate D2E/DX2 analytically ! ! A23 A(3,10,21) 94.1878 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 119.0008 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 120.6705 calculate D2E/DX2 analytically ! ! A26 A(14,10,21) 115.9484 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.5415 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 120.1305 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 119.7623 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 118.5408 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.7619 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 120.1312 calculate D2E/DX2 analytically ! ! A33 A(1,13,12) 97.3168 calculate D2E/DX2 analytically ! ! A34 A(1,13,17) 99.4813 calculate D2E/DX2 analytically ! ! A35 A(1,13,18) 94.1932 calculate D2E/DX2 analytically ! ! A36 A(12,13,17) 119.0001 calculate D2E/DX2 analytically ! ! A37 A(12,13,18) 120.6676 calculate D2E/DX2 analytically ! ! A38 A(17,13,18) 115.9487 calculate D2E/DX2 analytically ! ! A39 A(13,18,19) 108.0573 calculate D2E/DX2 analytically ! ! A40 A(13,18,20) 110.1655 calculate D2E/DX2 analytically ! ! A41 A(13,18,21) 112.8252 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.3241 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 109.1841 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9628 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 112.8254 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 108.0591 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 110.164 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 109.1844 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9628 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 105.3233 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.008 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -148.5283 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,10) 101.5807 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 148.5381 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0017 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,10) -109.8892 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,4) -101.5736 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,5) 109.89 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,10) -0.0009 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 141.6188 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -10.7221 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) -123.7943 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,12) 174.1725 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,17) 53.041 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,18) -64.1566 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,12) -57.095 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,17) -178.2266 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,18) 64.5758 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,12) 57.3793 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,17) -63.7522 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,18) 179.0501 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) 10.7198 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -141.6278 calculate D2E/DX2 analytically ! ! D24 D(10,3,5,7) 123.7922 calculate D2E/DX2 analytically ! ! D25 D(1,3,10,11) 57.0966 calculate D2E/DX2 analytically ! ! D26 D(1,3,10,14) 178.2282 calculate D2E/DX2 analytically ! ! D27 D(1,3,10,21) -64.576 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,11) -174.1699 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,14) -53.0383 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,21) 64.1575 calculate D2E/DX2 analytically ! ! D31 D(5,3,10,11) -57.3777 calculate D2E/DX2 analytically ! ! D32 D(5,3,10,14) 63.7538 calculate D2E/DX2 analytically ! ! D33 D(5,3,10,21) -179.0503 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) -17.2659 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) -136.1311 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) 102.1776 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) 17.2667 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) 136.1338 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) -102.1768 calculate D2E/DX2 analytically ! ! D40 D(3,10,11,12) -66.0244 calculate D2E/DX2 analytically ! ! D41 D(3,10,11,15) 99.6776 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,12) -171.1549 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -5.4528 calculate D2E/DX2 analytically ! ! D44 D(21,10,11,12) 33.2836 calculate D2E/DX2 analytically ! ! D45 D(21,10,11,15) -161.0143 calculate D2E/DX2 analytically ! ! D46 D(3,10,21,18) 69.5312 calculate D2E/DX2 analytically ! ! D47 D(3,10,21,22) -169.6559 calculate D2E/DX2 analytically ! ! D48 D(3,10,21,23) -55.0836 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) -31.531 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) 89.2818 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) -156.1458 calculate D2E/DX2 analytically ! ! D52 D(14,10,21,18) 172.1978 calculate D2E/DX2 analytically ! ! D53 D(14,10,21,22) -66.9893 calculate D2E/DX2 analytically ! ! D54 D(14,10,21,23) 47.583 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,16) 165.7545 calculate D2E/DX2 analytically ! ! D57 D(15,11,12,13) -165.7559 calculate D2E/DX2 analytically ! ! D58 D(15,11,12,16) -0.0015 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,1) 66.0244 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,17) 171.1574 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,18) -33.2898 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,1) -99.6759 calculate D2E/DX2 analytically ! ! D63 D(16,12,13,17) 5.4571 calculate D2E/DX2 analytically ! ! D64 D(16,12,13,18) 161.01 calculate D2E/DX2 analytically ! ! D65 D(1,13,18,19) 169.6721 calculate D2E/DX2 analytically ! ! D66 D(1,13,18,20) 55.0991 calculate D2E/DX2 analytically ! ! D67 D(1,13,18,21) -69.5168 calculate D2E/DX2 analytically ! ! D68 D(12,13,18,19) -89.262 calculate D2E/DX2 analytically ! ! D69 D(12,13,18,20) 156.1649 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,21) 31.5491 calculate D2E/DX2 analytically ! ! D71 D(17,13,18,19) 67.0005 calculate D2E/DX2 analytically ! ! D72 D(17,13,18,20) -47.5726 calculate D2E/DX2 analytically ! ! D73 D(17,13,18,21) -172.1884 calculate D2E/DX2 analytically ! ! D74 D(13,18,21,10) -0.0112 calculate D2E/DX2 analytically ! ! D75 D(13,18,21,22) -120.1801 calculate D2E/DX2 analytically ! ! D76 D(13,18,21,23) 124.1659 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 120.1551 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) -0.0139 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -115.6679 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -124.1901 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 115.641 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -0.0131 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 0.716493 -0.691226 -0.871684 2 1 0 0.388492 -1.345204 -1.668029 3 6 0 0.716647 0.692173 -0.870832 4 1 0 0.388698 1.347259 -1.666282 5 8 0 1.780622 1.143913 -0.093682 6 8 0 1.780332 -1.144177 -0.095068 7 6 0 2.578704 -0.000359 0.173719 8 1 0 2.876932 -0.001057 1.225840 9 1 0 3.467631 -0.000067 -0.481865 10 6 0 -1.107675 1.366296 0.358876 11 6 0 -0.785068 0.704875 1.529559 12 6 0 -0.785202 -0.706559 1.528703 13 6 0 -1.107933 -1.366486 0.357205 14 1 0 -0.970147 2.445257 0.306998 15 1 0 -0.318199 1.243962 2.350021 16 1 0 -0.318411 -1.246722 2.348500 17 1 0 -0.970646 -2.445414 0.304033 18 6 0 -2.115741 -0.778243 -0.608399 19 1 0 -3.113049 -1.139280 -0.321653 20 1 0 -1.944717 -1.170663 -1.619866 21 6 0 -2.115486 0.779422 -0.607559 22 1 0 -3.112744 1.140482 -0.320665 23 1 0 -1.944103 1.172877 -1.618564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 C 1.383400 2.212264 0.000000 4 H 2.212297 2.692463 1.081402 0.000000 5 O 2.259512 3.257652 1.392866 2.109946 0.000000 6 O 1.392857 2.109938 2.259517 3.257701 2.288091 7 C 2.244548 3.161909 2.244536 3.161931 1.420492 8 H 3.089245 4.046423 3.089245 4.046435 2.062521 9 H 2.863288 3.563352 2.863286 3.563420 2.074940 10 C 3.012518 3.701229 2.301037 2.518086 2.931983 11 C 3.157492 3.975505 2.831464 3.464648 3.067644 12 C 2.831462 3.464754 3.157494 3.975442 3.555255 13 C 2.301016 2.518197 3.012514 3.701191 3.853460 14 H 3.751210 4.484889 2.702936 2.635506 3.069328 15 H 3.898066 4.831968 3.427720 4.079346 3.222847 16 H 3.427709 4.079451 3.898045 4.831896 4.010652 17 H 2.702947 2.635669 3.751229 4.484900 4.539926 18 C 2.845776 2.777669 3.202096 3.450955 4.375074 19 H 3.894699 3.757117 4.280466 4.500349 5.404902 20 H 2.805651 2.340224 3.333777 3.433207 4.643776 21 C 3.201980 3.450875 2.845682 2.777458 3.946719 22 H 4.280401 4.500297 3.894599 3.756798 4.898629 23 H 3.333389 3.432809 2.805311 2.339796 4.024883 6 7 8 9 10 6 O 0.000000 7 C 1.420550 0.000000 8 H 2.062535 1.093572 0.000000 9 H 2.074988 1.104527 1.806981 0.000000 10 C 3.853457 3.935914 4.300973 4.848424 0.000000 11 C 3.555234 3.694675 3.741769 4.756913 1.382770 12 C 3.067590 3.694667 3.741748 4.756900 2.401919 13 C 2.931902 3.935894 4.300938 4.848394 2.732782 14 H 4.539916 4.311977 4.650671 5.127942 1.088927 15 H 4.010673 3.831014 3.608700 4.888731 2.145436 16 H 3.222773 3.830975 3.608637 4.888683 3.377781 17 H 3.069264 4.311979 4.650641 5.127929 3.814567 18 C 3.946746 4.822305 5.375429 5.638760 2.559467 19 H 4.898627 5.825684 6.290482 6.680481 3.280635 20 H 4.025134 5.004788 5.719643 5.653217 3.324489 21 C 4.374961 4.822227 5.375383 5.638670 1.514630 22 H 5.404882 5.825677 6.290549 6.680432 2.129101 23 H 4.643404 5.004453 5.719365 5.652854 2.155758 11 12 13 14 15 11 C 0.000000 12 C 1.411434 0.000000 13 C 2.401914 1.382775 0.000000 14 H 2.134910 3.385368 3.814563 0.000000 15 H 1.087078 2.167299 3.377785 2.458066 0.000000 16 H 2.167294 1.087077 2.145447 4.268864 2.490684 17 H 3.385362 2.134906 1.088927 4.890673 4.268870 18 C 2.922533 2.518468 1.514628 3.541369 4.009080 19 H 3.499628 3.004986 2.129076 4.223286 4.541903 20 H 3.844647 3.387234 2.155775 4.211588 4.923005 21 C 2.518500 2.922569 2.559463 2.218834 3.491893 22 H 3.005188 3.499882 3.280802 2.585947 3.866879 23 H 3.387192 3.844558 3.324336 2.505061 4.289322 16 17 18 19 20 16 H 0.000000 17 H 2.458073 0.000000 18 C 3.491865 2.218836 0.000000 19 H 3.866687 2.585993 1.098724 0.000000 20 H 4.289357 2.505033 1.098320 1.746809 0.000000 21 C 4.009117 3.541359 1.557666 2.181351 2.203806 22 H 4.542189 4.223444 2.181356 2.279762 2.897171 23 H 4.922899 4.211417 2.203807 2.897324 2.343541 21 22 23 21 C 0.000000 22 H 1.098724 0.000000 23 H 1.098322 1.746800 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755766 -0.691655 -0.889986 2 1 0 0.450600 -1.346114 -1.694967 3 6 0 0.755785 0.691744 -0.889916 4 1 0 0.450541 1.346349 -1.694744 5 8 0 1.797191 1.144026 -0.083075 6 8 0 1.797122 -1.144065 -0.083169 7 6 0 2.587435 -0.000019 0.207566 8 1 0 2.855617 -0.000094 1.267745 9 1 0 3.494649 -0.000012 -0.422468 10 6 0 -1.102828 1.366388 0.287023 11 6 0 -0.813596 0.705660 1.466784 12 6 0 -0.813593 -0.705775 1.466726 13 6 0 -1.102821 -1.366395 0.286898 14 1 0 -0.963966 2.445333 0.238465 15 1 0 -0.370294 1.245255 2.299886 16 1 0 -0.370265 -1.245429 2.299775 17 1 0 -0.963991 -2.445340 0.238264 18 6 0 -2.082804 -0.778795 -0.707315 19 1 0 -3.087835 -1.139765 -0.448846 20 1 0 -1.883049 -1.171770 -1.713285 21 6 0 -2.082697 0.778870 -0.707352 22 1 0 -3.087740 1.139997 -0.449144 23 1 0 -1.882659 1.171771 -1.713297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534199 0.9990773 0.9274517 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428190886472 -1.307039298645 -1.681830719247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.428190886472 -1.307039298645 -1.681830719247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.428190886472 -1.307039298645 -1.681830719247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428190886472 -1.307039298645 -1.681830719247 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.851510665209 -2.543787301092 -3.203024029344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.851510665209 -2.543787301092 -3.203024029344 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.428227602231 1.307206920193 -1.681697202185 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 8 SP 3 bf 19 - 22 1.428227602231 1.307206920193 -1.681697202185 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 9 SP 1 bf 23 - 26 1.428227602231 1.307206920193 -1.681697202185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.428227602231 1.307206920193 -1.681697202185 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.851399479592 2.544230777525 -3.202601819717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.851399479592 2.544230777525 -3.202601819717 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.396197888620 2.161895469953 -0.156989839872 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 O5 Shell 14 SP 3 bf 36 - 39 3.396197888620 2.161895469953 -0.156989839872 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 O5 Shell 15 SP 1 bf 40 - 43 3.396197888620 2.161895469953 -0.156989839872 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.396197888620 2.161895469953 -0.156989839872 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.396068856413 -2.161970063606 -0.157167475408 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 O6 Shell 18 SP 3 bf 51 - 54 3.396068856413 -2.161970063606 -0.157167475408 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 O6 Shell 19 SP 1 bf 55 - 58 3.396068856413 -2.161970063606 -0.157167475408 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.396068856413 -2.161970063606 -0.157167475408 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.889543553843 -0.000035815369 0.392243813439 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 C7 Shell 22 SP 3 bf 66 - 69 4.889543553843 -0.000035815369 0.392243813439 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 C7 Shell 23 SP 1 bf 70 - 73 4.889543553843 -0.000035815369 0.392243813439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.889543553843 -0.000035815369 0.392243813439 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.396334208227 -0.000177423436 2.395690458235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.396334208227 -0.000177423436 2.395690458235 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 6.603928638125 -0.000023300749 -0.798349259343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 6.603928638125 -0.000023300749 -0.798349259343 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.084042475447 2.582098666348 0.542395792942 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 -2.084042475447 2.582098666348 0.542395792942 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 -2.084042475447 2.582098666348 0.542395792942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.084042475447 2.582098666348 0.542395792942 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537474442055 1.333503555238 2.771820399323 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 -1.537474442055 1.333503555238 2.771820399323 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 -1.537474442055 1.333503555238 2.771820399323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537474442055 1.333503555238 2.771820399323 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.537467310521 -1.333721049034 2.771710422457 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 -1.537467310521 -1.333721049034 2.771710422457 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 -1.537467310521 -1.333721049034 2.771710422457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.537467310521 -1.333721049034 2.771710422457 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.084028880862 -2.582111768891 0.542158347257 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 -2.084028880862 -2.582111768891 0.542158347257 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 -2.084028880862 -2.582111768891 0.542158347257 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.084028880862 -2.582111768891 0.542158347257 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.821631492827 4.621008786865 0.450633687668 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.821631492827 4.621008786865 0.450633687668 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -0.699754850943 2.353191181415 4.346154930585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -0.699754850943 2.353191181415 4.346154930585 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -0.699699104597 -2.353520362775 4.345944011222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -0.699699104597 -2.353520362775 4.345944011222 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.821678872951 -4.621022868995 0.450253916203 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.821678872951 -4.621022868995 0.450253916203 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.935928375566 -1.471709650335 -1.336631022977 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 C18 Shell 54 SP 3 bf 153 - 156 -3.935928375566 -1.471709650335 -1.336631022977 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 C18 Shell 55 SP 1 bf 157 - 160 -3.935928375566 -1.471709650335 -1.336631022977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.935928375566 -1.471709650335 -1.336631022977 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.835163361877 -2.153844646716 -0.848195082252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.835163361877 -2.153844646716 -0.848195082252 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.558447338721 -2.214325202512 -3.237638543584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.558447338721 -2.214325202512 -3.237638543584 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.935727007857 1.471851750398 -1.336701436480 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 C21 Shell 62 SP 3 bf 172 - 175 -3.935727007857 1.471851750398 -1.336701436480 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 C21 Shell 63 SP 1 bf 176 - 179 -3.935727007857 1.471851750398 -1.336701436480 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.935727007857 1.471851750398 -1.336701436480 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.834982725791 2.154281728856 -0.848758522400 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 -5.834982725791 2.154281728856 -0.848758522400 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.557710505128 2.214325521419 -3.237661592210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.557710505128 2.214325521419 -3.237661592210 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 649.1484465417 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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.55D-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 8.84D-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= 7.05D-13 1.08D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.99D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-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 -- -10.18578 -10.18561 -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 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 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 -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28998 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62901 1.64402 1.67986 1.73242 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05925 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 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 -0.00001 0.00000 -0.00012 0.70005 0.70434 2 2S -0.00003 0.00029 -0.00037 0.03450 0.03572 3 2PX -0.00013 0.00022 0.00006 0.00042 0.00032 4 2PY 0.00002 -0.00015 -0.00013 -0.00028 0.00006 5 2PZ -0.00009 0.00020 0.00003 0.00052 0.00061 6 3S 0.00086 -0.00191 0.00100 -0.00722 -0.01893 7 3PX 0.00078 -0.00081 0.00084 0.00005 0.00002 8 3PY -0.00019 0.00065 0.00051 0.00057 -0.00447 9 3PZ 0.00070 -0.00077 0.00071 -0.00059 -0.00249 10 4XX -0.00005 0.00009 0.00012 -0.00636 -0.00613 11 4YY -0.00013 0.00005 -0.00003 -0.00641 -0.00592 12 4ZZ -0.00006 0.00003 -0.00006 -0.00633 -0.00609 13 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 14 4XZ -0.00004 0.00006 0.00017 0.00020 0.00020 15 4YZ -0.00001 -0.00008 -0.00001 0.00008 0.00001 16 2 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 17 2S 0.00009 0.00003 0.00031 0.00162 0.00089 18 3 C 1S 0.00001 0.00000 -0.00012 0.70400 -0.70040 19 2S 0.00025 0.00015 -0.00037 0.03470 -0.03552 20 2PX 0.00026 0.00003 0.00006 0.00042 -0.00032 21 2PY 0.00013 0.00007 0.00013 0.00028 0.00007 22 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 23 3S -0.00205 -0.00043 0.00100 -0.00732 0.01889 24 3PX -0.00112 0.00015 0.00084 0.00005 -0.00001 25 3PY -0.00064 -0.00023 -0.00051 -0.00054 -0.00447 26 3PZ -0.00103 0.00011 0.00071 -0.00060 0.00249 27 4XX 0.00010 0.00001 0.00012 -0.00640 0.00609 28 4YY 0.00012 -0.00008 -0.00003 -0.00644 0.00588 29 4ZZ 0.00006 -0.00003 -0.00006 -0.00636 0.00605 30 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 31 4XZ 0.00007 0.00001 0.00017 0.00020 -0.00020 32 4YZ 0.00006 0.00005 0.00001 -0.00008 0.00001 33 4 H 1S 0.00006 0.00009 0.00006 -0.00027 0.00008 34 2S -0.00003 0.00010 0.00031 0.00163 -0.00088 35 5 O 1S 0.94369 0.30809 -0.00006 -0.00003 0.00013 36 2S 0.02445 0.00806 0.00005 0.00011 0.00031 37 2PX -0.00012 -0.00003 -0.00010 0.00010 -0.00007 38 2PY -0.00084 -0.00025 0.00000 -0.00004 -0.00003 39 2PZ -0.00030 -0.00010 -0.00005 0.00003 -0.00003 40 3S 0.01259 0.00383 0.00094 -0.00007 -0.00324 41 3PX -0.00031 -0.00003 0.00058 -0.00043 0.00052 42 3PY -0.00034 -0.00020 0.00045 0.00072 0.00023 43 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 44 4XX -0.00782 -0.00255 -0.00014 -0.00015 0.00034 45 4YY -0.00787 -0.00261 -0.00049 -0.00001 0.00036 46 4ZZ -0.00781 -0.00250 0.00005 -0.00005 0.00033 47 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 48 4XZ -0.00002 -0.00002 -0.00017 -0.00031 0.00037 49 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 50 6 O 1S -0.30807 0.94369 -0.00006 -0.00003 -0.00013 51 2S -0.00792 0.02450 0.00005 0.00011 -0.00031 52 2PX 0.00005 -0.00012 -0.00010 0.00010 0.00007 53 2PY -0.00029 0.00082 0.00000 0.00004 -0.00003 54 2PZ 0.00010 -0.00030 -0.00005 0.00003 0.00003 55 3S -0.00433 0.01243 0.00094 -0.00009 0.00324 56 3PX 0.00015 -0.00027 0.00058 -0.00043 -0.00052 57 3PY -0.00003 0.00039 -0.00045 -0.00072 0.00023 58 3PZ 0.00014 -0.00016 0.00039 0.00015 -0.00001 59 4XX 0.00256 -0.00781 -0.00014 -0.00015 -0.00034 60 4YY 0.00254 -0.00789 -0.00049 -0.00001 -0.00036 61 4ZZ 0.00259 -0.00778 0.00005 -0.00005 -0.00033 62 4XY 0.00001 -0.00003 -0.00025 0.00004 0.00016 63 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 64 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 65 7 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 66 2S 0.00017 0.00032 0.04865 -0.00053 0.00000 67 2PX -0.00012 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0.00584 65 7 C 1S 1.99194 66 2S 0.71161 67 2PX 0.67633 68 2PY 0.53364 69 2PZ 0.77481 70 3S 0.44897 71 3PX 0.18880 72 3PY 0.10122 73 3PZ 0.28844 74 4XX 0.00762 75 4YY 0.00402 76 4ZZ 0.01050 77 4XY 0.02513 78 4XZ 0.01632 79 4YZ 0.01270 80 8 H 1S 0.54105 81 2S 0.30638 82 9 H 1S 0.54065 83 2S 0.33334 84 10 C 1S 1.99262 85 2S 0.70375 86 2PX 0.60226 87 2PY 0.72574 88 2PZ 0.69717 89 3S 0.58678 90 3PX 0.33971 91 3PY 0.24543 92 3PZ 0.24618 93 4XX -0.01606 94 4YY 0.01166 95 4ZZ -0.00554 96 4XY 0.00345 97 4XZ 0.00783 98 4YZ 0.00693 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60696 102 2PY 0.74878 103 2PZ 0.72128 104 3S 0.49775 105 3PX 0.40281 106 3PY 0.20001 107 3PZ 0.21534 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00312 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99196 115 2S 0.70787 116 2PX 0.60697 117 2PY 0.74878 118 2PZ 0.72128 119 3S 0.49776 120 3PX 0.40281 121 3PY 0.20002 122 3PZ 0.21533 123 4XX -0.01975 124 4YY 0.00166 125 4ZZ 0.00312 126 4XY 0.00646 127 4XZ 0.00532 128 4YZ 0.01200 129 13 C 1S 1.99262 130 2S 0.70375 131 2PX 0.60227 132 2PY 0.72573 133 2PZ 0.69717 134 3S 0.58679 135 3PX 0.33969 136 3PY 0.24543 137 3PZ 0.24619 138 4XX -0.01606 139 4YY 0.01166 140 4ZZ -0.00554 141 4XY 0.00345 142 4XZ 0.00783 143 4YZ 0.00693 144 14 H 1S 0.53316 145 2S 0.34211 146 15 H 1S 0.53326 147 2S 0.34345 148 16 H 1S 0.53326 149 2S 0.34344 150 17 H 1S 0.53316 151 2S 0.34212 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70886 155 2PY 0.68425 156 2PZ 0.71025 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30475 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00713 165 4XZ 0.00536 166 4YZ 0.00752 167 19 H 1S 0.52925 168 2S 0.32172 169 20 H 1S 0.53342 170 2S 0.33924 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70887 174 2PY 0.68425 175 2PZ 0.71024 176 3S 0.58577 177 3PX 0.31162 178 3PY 0.27243 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925815 0.363414 0.511382 -0.045549 -0.040897 0.232651 2 H 0.363414 0.566952 -0.045552 -0.000242 0.002095 -0.034867 3 C 0.511382 -0.045552 4.925827 0.363410 0.232652 -0.040896 4 H -0.045549 -0.000242 0.363410 0.566943 -0.034864 0.002095 5 O -0.040897 0.002095 0.232652 -0.034864 8.198855 -0.046016 6 O 0.232651 -0.034867 -0.040896 0.002095 -0.046016 8.198885 7 C -0.062512 0.005511 -0.062512 0.005511 0.265679 0.265661 8 H 0.005085 -0.000316 0.005086 -0.000316 -0.034083 -0.034082 9 H 0.005053 0.000721 0.005053 0.000721 -0.050473 -0.050466 10 C -0.005101 0.001566 0.108681 -0.025387 -0.020445 -0.000063 11 C -0.027137 0.001155 -0.014276 -0.000242 0.001624 0.002495 12 C -0.014280 -0.000241 -0.027141 0.001156 0.002495 0.001625 13 C 0.108686 -0.025384 -0.005097 0.001566 -0.000063 -0.020448 14 H 0.000944 -0.000045 -0.008926 0.000007 0.000695 -0.000014 15 H 0.000247 0.000012 0.000047 -0.000105 0.000455 -0.000013 16 H 0.000046 -0.000105 0.000247 0.000012 -0.000013 0.000455 17 H -0.008925 0.000007 0.000944 -0.000045 -0.000014 0.000694 18 C -0.016333 -0.002064 -0.008677 0.000177 0.000172 0.000367 19 H 0.002106 -0.000275 0.000388 0.000014 -0.000001 -0.000024 20 H -0.005286 0.007909 0.000464 -0.000510 -0.000004 0.000142 21 C -0.008676 0.000177 -0.016330 -0.002068 0.000367 0.000172 22 H 0.000388 0.000014 0.002107 -0.000275 -0.000024 -0.000001 23 H 0.000464 -0.000511 -0.005291 0.007915 0.000142 -0.000004 7 8 9 10 11 12 1 C -0.062512 0.005085 0.005053 -0.005101 -0.027137 -0.014280 2 H 0.005511 -0.000316 0.000721 0.001566 0.001155 -0.000241 3 C -0.062512 0.005086 0.005053 0.108681 -0.014276 -0.027141 4 H 0.005511 -0.000316 0.000721 -0.025387 -0.000242 0.001156 5 O 0.265679 -0.034083 -0.050473 -0.020445 0.001624 0.002495 6 O 0.265661 -0.034082 -0.050466 -0.000063 0.002495 0.001625 7 C 4.653392 0.370047 0.344926 0.001062 0.002093 0.002094 8 H 0.370047 0.603084 -0.067650 0.000223 -0.000027 -0.000027 9 H 0.344926 -0.067650 0.685951 -0.000104 0.000173 0.000173 10 C 0.001062 0.000223 -0.000104 4.996741 0.567568 -0.040451 11 C 0.002093 -0.000027 0.000173 0.567568 4.863724 0.513841 12 C 0.002094 -0.000027 0.000173 -0.040451 0.513841 4.863761 13 C 0.001062 0.000223 -0.000104 -0.023076 -0.040454 0.567551 14 H -0.000074 0.000003 0.000000 0.361727 -0.038390 0.007059 15 H 0.000109 0.000088 0.000002 -0.049076 0.366954 -0.050071 16 H 0.000109 0.000088 0.000002 0.005863 -0.050070 0.366954 17 H -0.000074 0.000003 0.000000 0.000197 0.007059 -0.038391 18 C 0.000003 -0.000003 0.000003 -0.035092 -0.030115 -0.024796 19 H 0.000000 0.000000 0.000000 0.002204 0.001828 -0.005808 20 H -0.000011 -0.000001 0.000001 0.001630 0.000899 0.003490 21 C 0.000003 -0.000003 0.000003 0.371243 -0.024796 -0.030119 22 H 0.000000 0.000000 0.000000 -0.034288 -0.005804 0.001826 23 H -0.000011 -0.000001 0.000001 -0.037713 0.003489 0.000899 13 14 15 16 17 18 1 C 0.108686 0.000944 0.000247 0.000046 -0.008925 -0.016333 2 H -0.025384 -0.000045 0.000012 -0.000105 0.000007 -0.002064 3 C -0.005097 -0.008926 0.000047 0.000247 0.000944 -0.008677 4 H 0.001566 0.000007 -0.000105 0.000012 -0.000045 0.000177 5 O -0.000063 0.000695 0.000455 -0.000013 -0.000014 0.000172 6 O -0.020448 -0.000014 -0.000013 0.000455 0.000694 0.000367 7 C 0.001062 -0.000074 0.000109 0.000109 -0.000074 0.000003 8 H 0.000223 0.000003 0.000088 0.000088 0.000003 -0.000003 9 H -0.000104 0.000000 0.000002 0.000002 0.000000 0.000003 10 C -0.023076 0.361727 -0.049076 0.005863 0.000197 -0.035092 11 C -0.040454 -0.038390 0.366954 -0.050070 0.007059 -0.030115 12 C 0.567551 0.007059 -0.050071 0.366954 -0.038391 -0.024796 13 C 4.996752 0.000197 0.005863 -0.049075 0.361728 0.371235 14 H 0.000197 0.610156 -0.007911 -0.000146 -0.000003 0.005215 15 H 0.005863 -0.007911 0.612036 -0.007056 -0.000146 -0.000116 16 H -0.049075 -0.000146 -0.007056 0.612033 -0.007911 0.005622 17 H 0.361728 -0.000003 -0.000146 -0.007911 0.610156 -0.053190 18 C 0.371235 0.005215 -0.000116 0.005622 -0.053190 5.075079 19 H -0.034292 -0.000109 -0.000002 -0.000064 -0.000542 0.368642 20 H -0.037705 -0.000165 0.000016 -0.000185 -0.001212 0.356913 21 C -0.035090 -0.053192 0.005622 -0.000116 0.005215 0.329148 22 H 0.002206 -0.000543 -0.000064 -0.000002 -0.000109 -0.035153 23 H 0.001628 -0.001210 -0.000185 0.000016 -0.000165 -0.028744 19 20 21 22 23 1 C 0.002106 -0.005286 -0.008676 0.000388 0.000464 2 H -0.000275 0.007909 0.000177 0.000014 -0.000511 3 C 0.000388 0.000464 -0.016330 0.002107 -0.005291 4 H 0.000014 -0.000510 -0.002068 -0.000275 0.007915 5 O -0.000001 -0.000004 0.000367 -0.000024 0.000142 6 O -0.000024 0.000142 0.000172 -0.000001 -0.000004 7 C 0.000000 -0.000011 0.000003 0.000000 -0.000011 8 H 0.000000 -0.000001 -0.000003 0.000000 -0.000001 9 H 0.000000 0.000001 0.000003 0.000000 0.000001 10 C 0.002204 0.001630 0.371243 -0.034288 -0.037713 11 C 0.001828 0.000899 -0.024796 -0.005804 0.003489 12 C -0.005808 0.003490 -0.030119 0.001826 0.000899 13 C -0.034292 -0.037705 -0.035090 0.002206 0.001628 14 H -0.000109 -0.000165 -0.053192 -0.000543 -0.001210 15 H -0.000002 0.000016 0.005622 -0.000064 -0.000185 16 H -0.000064 -0.000185 -0.000116 -0.000002 0.000016 17 H -0.000542 -0.001212 0.005215 -0.000109 -0.000165 18 C 0.368642 0.356913 0.329148 -0.035153 -0.028744 19 H 0.601474 -0.043449 -0.035155 -0.010679 0.004712 20 H -0.043449 0.625238 -0.028744 0.004710 -0.011487 21 C -0.035155 -0.028744 5.075085 0.368640 0.356908 22 H -0.010679 0.004710 0.368640 0.601475 -0.043451 23 H 0.004712 -0.011487 0.356908 -0.043451 0.625256 Mulliken charges: 1 1 C 0.078412 2 H 0.160067 3 C 0.078412 4 H 0.160074 5 O -0.478332 6 O -0.478348 7 C 0.207929 8 H 0.152577 9 H 0.126016 10 C -0.147907 11 C -0.101591 12 C -0.101598 13 C -0.147909 14 H 0.124724 15 H 0.123297 16 H 0.123298 17 H 0.124723 18 C -0.278292 19 H 0.149028 20 H 0.127347 21 C -0.278296 22 H 0.149025 23 H 0.127342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238479 3 C 0.238486 5 O -0.478332 6 O -0.478348 7 C 0.486522 10 C -0.023183 11 C 0.021706 12 C 0.021700 13 C -0.023185 18 C -0.001917 21 C -0.001929 APT charges: 1 1 C 0.311529 2 H 0.010277 3 C 0.311564 4 H 0.010285 5 O -0.647159 6 O -0.647105 7 C 0.812943 8 H -0.052749 9 H -0.128396 10 C 0.096340 11 C -0.068028 12 C -0.068075 13 C 0.096383 14 H -0.023347 15 H 0.007985 16 H 0.007986 17 H -0.023348 18 C 0.094286 19 H -0.051920 20 H -0.045911 21 C 0.094291 22 H -0.051916 23 H -0.045916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321806 3 C 0.321849 5 O -0.647159 6 O -0.647105 7 C 0.631797 10 C 0.072994 11 C -0.060043 12 C -0.060089 13 C 0.073035 18 C -0.003545 21 C -0.003541 Electronic spatial extent (au): = 1485.1431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5578 YY= -66.3031 ZZ= -62.1438 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3015 ZZ= 1.8577 XY= 0.0000 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7684 YYY= 0.0011 ZZZ= -0.9047 XYY= -4.0792 XXY= -0.0002 XXZ= 0.4505 XZZ= 11.0207 YZZ= -0.0005 YYZ= -2.8065 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8722 YYYY= -453.5190 ZZZZ= -374.8220 XXXY= -0.0023 XXXZ= 18.8565 YYYX= 0.0008 YYYZ= -0.0005 ZZZX= 10.3964 ZZZY= 0.0024 XXYY= -281.2163 XXZZ= -255.2227 YYZZ= -134.5005 XXYZ= -0.0011 YYXZ= 1.1869 ZZXY= -0.0002 N-N= 6.491484465417D+02 E-N=-2.463404647913D+03 KE= 4.958692747570D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168151 29.026245 2 O -19.168143 29.026374 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184998 15.891274 9 O -10.184982 15.885141 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102111 2.290470 13 O -1.006405 2.783784 14 O -0.830583 1.393775 15 O -0.761101 1.732922 16 O -0.735992 1.473513 17 O -0.729959 1.511906 18 O -0.641461 1.871420 19 O -0.607851 1.696731 20 O -0.606735 1.505156 21 O -0.585295 1.405903 22 O -0.528810 1.344190 23 O -0.500667 1.235629 24 O -0.494693 0.988551 25 O -0.470843 1.372462 26 O -0.453095 1.129764 27 O -0.451443 1.558033 28 O -0.439882 1.455803 29 O -0.408474 1.373780 30 O -0.397518 1.222878 31 O -0.388483 1.335222 32 O -0.379531 1.738034 33 O -0.362681 1.577070 34 O -0.351208 2.030639 35 O -0.345828 1.372144 36 O -0.328504 2.080144 37 O -0.322522 1.474613 38 O -0.317248 1.376122 39 O -0.274649 1.485693 40 O -0.196482 1.364467 41 O -0.190515 1.731277 42 V -0.004619 1.485935 43 V 0.015432 1.609498 44 V 0.081001 0.915248 45 V 0.109309 1.687716 46 V 0.112676 1.183784 47 V 0.119648 0.934076 48 V 0.130579 1.027793 49 V 0.133834 1.168574 50 V 0.145662 1.769711 51 V 0.154505 1.476256 52 V 0.169647 1.340496 53 V 0.171653 1.165918 54 V 0.175191 1.480739 55 V 0.180019 1.673958 56 V 0.197234 1.280006 57 V 0.202998 1.210208 58 V 0.212508 2.247449 59 V 0.242898 1.377322 60 V 0.243185 1.426401 61 V 0.247893 1.298374 62 V 0.305768 1.659866 63 V 0.317429 1.461580 64 V 0.328670 1.784373 65 V 0.375845 2.420561 66 V 0.435524 1.974860 67 V 0.470779 1.836070 68 V 0.482678 1.849514 69 V 0.487317 1.723784 70 V 0.505736 1.943563 71 V 0.530408 2.089277 72 V 0.534095 2.108597 73 V 0.546821 2.682750 74 V 0.570173 2.010598 75 V 0.573647 2.105120 76 V 0.582502 1.892933 77 V 0.582921 2.333199 78 V 0.605967 2.037509 79 V 0.626449 1.941508 80 V 0.646685 2.544751 81 V 0.651715 2.585746 82 V 0.680284 2.396477 83 V 0.691771 2.207460 84 V 0.725478 2.419983 85 V 0.738150 2.502932 86 V 0.747112 2.102217 87 V 0.763059 2.595417 88 V 0.804860 2.689972 89 V 0.813033 2.493383 90 V 0.824736 2.636197 91 V 0.835676 2.550316 92 V 0.847814 2.543811 93 V 0.849115 2.717497 94 V 0.859111 2.467545 95 V 0.866605 2.758929 96 V 0.882296 2.477123 97 V 0.888054 2.763390 98 V 0.891083 2.716569 99 V 0.897250 2.421029 100 V 0.904017 2.640439 101 V 0.919501 2.645886 102 V 0.950550 2.581710 103 V 0.962275 2.723176 104 V 0.973369 2.502683 105 V 0.985604 2.701677 106 V 1.011361 2.626960 107 V 1.053439 2.444089 108 V 1.076114 2.863431 109 V 1.120441 2.670292 110 V 1.129671 2.448800 111 V 1.140317 2.491337 112 V 1.148107 2.912331 113 V 1.199618 2.731680 114 V 1.202988 2.409995 115 V 1.251519 2.443004 116 V 1.289980 2.614603 117 V 1.314333 3.088289 118 V 1.329329 2.513777 119 V 1.399920 2.550919 120 V 1.415031 2.593796 121 V 1.441402 2.613812 122 V 1.462978 2.614755 123 V 1.486732 2.665670 124 V 1.533142 2.751286 125 V 1.563859 2.815576 126 V 1.584151 2.784679 127 V 1.629005 2.826461 128 V 1.644022 2.794667 129 V 1.679860 2.875106 130 V 1.732423 2.883872 131 V 1.746844 2.873347 132 V 1.759803 3.108720 133 V 1.792158 3.008148 134 V 1.857994 3.081147 135 V 1.870895 3.167636 136 V 1.893815 3.375203 137 V 1.898637 3.266035 138 V 1.944175 3.272838 139 V 1.961286 3.454020 140 V 1.963131 3.439893 141 V 1.988868 3.731268 142 V 2.013152 3.677604 143 V 2.015461 3.676383 144 V 2.023242 3.500481 145 V 2.059250 3.569062 146 V 2.077818 3.498381 147 V 2.098825 3.469771 148 V 2.113567 3.535464 149 V 2.181237 3.674420 150 V 2.183735 3.631586 151 V 2.237841 3.551380 152 V 2.261893 3.625861 153 V 2.278215 3.580900 154 V 2.279626 3.533977 155 V 2.316285 3.724490 156 V 2.318615 3.591506 157 V 2.372398 3.754119 158 V 2.414592 3.847200 159 V 2.448602 3.809389 160 V 2.459894 3.794921 161 V 2.464064 3.874421 162 V 2.482327 3.840165 163 V 2.510893 4.035291 164 V 2.550414 3.953393 165 V 2.590774 4.382839 166 V 2.633657 4.414819 167 V 2.648747 4.252936 168 V 2.674127 4.230538 169 V 2.691907 4.389541 170 V 2.701508 4.314834 171 V 2.754755 4.306814 172 V 2.767604 4.287625 173 V 2.803465 4.638534 174 V 2.888681 4.501858 175 V 2.896739 4.660073 176 V 2.943394 4.756896 177 V 3.132756 4.935428 178 V 3.137584 4.878535 179 V 4.011890 10.923907 180 V 4.124316 10.774064 181 V 4.127735 10.127356 182 V 4.223123 10.317905 183 V 4.288357 10.231833 184 V 4.360766 10.435638 185 V 4.379917 10.329796 186 V 4.448626 10.394574 187 V 4.509003 10.502706 188 V 4.603263 10.567493 189 V 4.870962 11.529699 Total kinetic energy from orbitals= 4.958692747570D+02 Exact polarizability: 113.354 0.000 96.187 -1.769 0.000 95.221 Approx polarizability: 162.474 0.002 176.000 -16.889 -0.001 166.127 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 --- -520.9372 -6.4044 -4.6699 -4.5525 -0.0006 -0.0005 Low frequencies --- 0.0003 65.8879 111.1054 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843826 6.7619915 5.4554988 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 -- -520.9372 65.8774 111.1047 Red. masses -- 7.0575 3.4206 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5115 0.3410 1.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 -0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 2 1 -0.21 -0.16 0.19 -0.08 0.19 -0.14 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 -0.21 0.16 0.19 0.08 0.19 0.14 0.00 0.00 -0.06 5 8 0.01 0.00 0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 6 8 0.01 0.00 0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 7 6 0.02 0.00 0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 8 1 0.03 0.00 0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 9 1 0.01 0.00 -0.01 0.00 -0.03 0.00 0.13 0.00 0.62 10 6 -0.28 0.09 0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 11 6 -0.01 0.06 -0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 12 6 -0.01 -0.06 -0.03 0.08 0.09 0.01 0.07 0.00 -0.02 13 6 -0.28 -0.09 0.21 0.12 0.04 0.03 0.03 0.00 -0.01 14 1 -0.13 0.06 0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 15 1 0.20 0.00 -0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 16 1 0.20 0.00 -0.10 0.16 0.15 0.02 0.11 0.00 -0.04 17 1 -0.13 -0.06 0.10 0.21 0.05 0.05 0.03 0.00 -0.02 18 6 0.00 0.00 0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 19 1 -0.06 0.02 -0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 20 1 0.11 -0.01 0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 21 6 0.00 0.00 0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 22 1 -0.06 -0.02 -0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 23 1 0.11 0.01 0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 4 5 6 A A A Frequencies -- 131.8498 162.6277 167.6288 Red. masses -- 4.4024 2.6030 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 2 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 3 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 5 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 6 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 9 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 10 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 11 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 12 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 13 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 14 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 15 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 16 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 17 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 18 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 19 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 20 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 21 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 22 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 23 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5633 264.5696 391.1464 Red. masses -- 4.1726 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 -0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 2 1 -0.15 0.25 -0.05 0.13 0.03 0.02 -0.16 0.03 0.17 3 6 0.08 0.18 0.03 0.08 0.01 0.07 -0.11 0.00 0.17 4 1 0.15 0.25 0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 5 8 0.20 0.05 -0.04 0.16 0.00 0.00 0.05 0.01 -0.04 6 8 -0.20 0.05 0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 7 6 0.00 -0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 8 1 0.00 -0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 9 1 0.00 -0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 10 6 0.07 -0.06 -0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 11 6 0.05 0.01 -0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 12 6 -0.05 0.01 0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 13 6 -0.07 -0.06 0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 14 1 0.01 -0.05 -0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 15 1 0.08 0.02 -0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 16 1 -0.08 0.02 0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 17 1 -0.01 -0.05 0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 18 6 0.05 -0.12 -0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 19 1 0.02 -0.21 -0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 20 1 0.28 -0.05 -0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 21 6 -0.05 -0.12 0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 22 1 -0.02 -0.21 0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.28 -0.05 0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 10 11 12 A A A Frequencies -- 527.5266 549.2879 582.5751 Red. masses -- 3.2829 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 2 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 3 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 4 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 5 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 6 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 7 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 8 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 9 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 10 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 11 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 12 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 13 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 14 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 15 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 16 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 17 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 18 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 19 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 20 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 21 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 23 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 13 14 15 A A A Frequencies -- 597.3796 700.9962 744.6279 Red. masses -- 5.4916 1.1696 6.5800 Frc consts -- 1.1547 0.3386 2.1496 IR Inten -- 2.4053 19.8460 1.5309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.08 -0.01 -0.02 -0.02 0.11 -0.03 0.07 2 1 -0.20 0.01 0.15 0.25 0.06 -0.20 -0.01 0.27 -0.12 3 6 -0.06 -0.02 0.08 -0.01 0.02 -0.02 0.11 0.03 0.07 4 1 -0.20 -0.01 0.15 0.25 -0.06 -0.20 -0.01 -0.27 -0.12 5 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 0.39 -0.01 6 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.39 -0.01 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 -0.07 8 1 -0.02 0.00 0.00 0.01 0.00 0.01 -0.08 0.00 -0.12 9 1 0.00 0.00 0.01 0.03 0.00 0.02 -0.38 0.00 -0.27 10 6 0.02 0.32 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 11 6 -0.08 0.03 -0.22 0.05 -0.01 -0.01 0.03 0.00 -0.01 12 6 -0.08 -0.03 -0.22 0.05 0.01 -0.01 0.03 0.00 -0.01 13 6 0.02 -0.32 -0.01 -0.01 -0.04 0.01 0.00 0.01 0.00 14 1 0.08 0.31 0.01 -0.40 0.10 0.21 -0.17 0.02 0.07 15 1 -0.04 -0.22 -0.08 -0.37 0.04 0.18 -0.20 0.05 0.09 16 1 -0.04 0.22 -0.08 -0.37 -0.04 0.18 -0.20 -0.05 0.09 17 1 0.08 -0.31 0.01 -0.40 -0.10 0.21 -0.17 -0.02 0.07 18 6 0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 19 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 20 1 -0.08 0.04 0.05 0.00 0.02 0.00 -0.06 -0.02 -0.01 21 6 0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 22 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 23 1 -0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 0.02 -0.01 16 17 18 A A A Frequencies -- 781.2003 817.5876 818.3777 Red. masses -- 1.1467 1.6032 1.5533 Frc consts -- 0.4123 0.6314 0.6129 IR Inten -- 15.4367 0.9458 26.6220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 2 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 3 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 4 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 0.40 -0.20 -0.48 5 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 6 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 10 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 11 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 12 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 13 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 14 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 15 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 16 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 17 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 18 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 19 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 20 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 21 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 23 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5969 849.3872 866.8341 Red. masses -- 1.9910 1.6200 3.8475 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6360 1.7945 11.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.20 0.09 2 1 -0.10 -0.06 0.09 -0.17 -0.10 0.15 0.31 0.38 -0.16 3 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.20 -0.09 4 1 -0.10 0.06 0.09 -0.17 0.10 0.15 -0.31 0.38 0.16 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 9 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.03 0.00 10 6 -0.01 -0.07 -0.05 0.06 0.06 0.01 0.01 -0.03 0.00 11 6 -0.02 -0.01 -0.06 0.04 0.01 0.01 -0.04 0.01 0.03 12 6 -0.02 0.01 -0.06 0.04 -0.01 0.01 0.04 0.01 -0.03 13 6 -0.01 0.07 -0.05 0.06 -0.06 0.01 -0.01 -0.03 0.00 14 1 -0.17 -0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 -0.11 15 1 -0.09 0.02 -0.05 -0.26 -0.01 0.19 0.14 -0.01 -0.05 16 1 -0.09 -0.02 -0.05 -0.26 0.01 0.19 -0.14 -0.01 0.05 17 1 -0.17 0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 0.11 18 6 0.02 0.12 0.13 -0.11 -0.08 -0.02 0.01 0.00 -0.01 19 1 0.04 -0.18 -0.22 -0.09 -0.31 -0.29 0.02 0.01 0.04 20 1 0.34 0.41 0.08 0.18 0.16 -0.06 -0.02 0.00 -0.01 21 6 0.02 -0.12 0.13 -0.11 0.08 -0.02 -0.01 0.00 0.01 22 1 0.04 0.18 -0.22 -0.09 0.31 -0.29 -0.02 0.01 -0.04 23 1 0.34 -0.41 0.08 0.18 -0.16 -0.06 0.02 0.00 0.01 22 23 24 A A A Frequencies -- 925.8646 961.4582 961.7357 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6566 0.1785 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 2 1 -0.05 -0.03 0.06 0.09 0.16 -0.12 0.04 0.01 0.01 3 6 -0.02 0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 4 1 0.05 -0.03 -0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 5 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 6 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 7 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 8 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 9 1 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 10 6 -0.08 -0.13 -0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 11 6 -0.02 0.04 -0.05 0.05 0.02 -0.01 0.12 0.04 0.03 12 6 0.02 0.04 0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 13 6 0.08 -0.13 0.03 -0.08 0.00 0.01 0.01 -0.10 0.00 14 1 -0.26 -0.11 -0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 15 1 0.10 0.23 -0.24 -0.31 0.09 0.13 -0.54 0.12 0.32 16 1 -0.10 0.23 0.24 -0.32 -0.09 0.14 0.53 0.12 -0.32 17 1 0.26 -0.11 0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 18 6 -0.10 0.04 -0.11 0.02 0.03 0.01 0.07 0.04 0.01 19 1 -0.16 0.21 -0.12 -0.02 0.15 0.01 0.08 0.07 0.11 20 1 -0.21 0.25 -0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 21 6 0.10 0.04 0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 22 1 0.16 0.21 0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 23 1 0.21 0.25 0.21 -0.01 0.03 0.03 0.09 0.06 0.03 25 26 27 A A A Frequencies -- 972.1203 1008.1363 1016.8836 Red. masses -- 3.5432 1.7772 5.8224 Frc consts -- 1.9728 1.0642 3.5473 IR Inten -- 62.0202 6.3566 2.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 2 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 3 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 4 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 5 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 0.18 0.07 6 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 7 6 0.00 -0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 8 1 0.00 -0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 9 1 0.00 -0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 10 6 0.00 0.04 0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 11 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 12 6 0.02 -0.02 0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 13 6 0.00 0.04 -0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 14 1 0.07 0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 15 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 16 1 0.01 -0.02 0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 17 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.04 18 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 19 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 20 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 21 6 0.03 -0.02 0.01 0.06 -0.03 0.06 0.02 0.03 0.01 22 1 0.02 -0.03 0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 23 1 -0.02 -0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 28 29 30 A A A Frequencies -- 1024.9456 1051.8563 1072.3440 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6116 5.3950 82.5855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 2 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 3 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 4 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 5 8 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 6 8 0.01 -0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 7 6 0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 0.01 8 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 9 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.11 10 6 0.04 0.14 -0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 11 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 12 6 0.01 -0.12 0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 13 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 14 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 15 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 16 1 0.17 -0.11 0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 17 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 18 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 19 1 -0.04 0.18 -0.05 0.21 0.05 0.40 0.05 -0.14 0.04 20 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 21 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 22 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 23 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 31 32 33 A A A Frequencies -- 1080.2094 1111.3727 1163.9653 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4132 4.7896 9.4415 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 2 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 3 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 4 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 5 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 6 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 7 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 8 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 9 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 10 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 13 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 14 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 15 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 16 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 17 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 18 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 19 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 20 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 21 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 22 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 23 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6596 1191.3282 1198.8542 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2726 0.0072 235.7005 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 2 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 3 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 4 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 5 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 6 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 7 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 8 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 9 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 10 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 11 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 12 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 13 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 14 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 15 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 16 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 17 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 18 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 20 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 21 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 23 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 37 38 39 A A A Frequencies -- 1212.5653 1233.9246 1290.5936 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8116 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 2 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 3 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 4 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 5 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 6 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 10 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 -0.01 0.01 15 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 16 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 17 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 19 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 20 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 21 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 23 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 40 41 42 A A A Frequencies -- 1305.0096 1324.0174 1370.2915 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8584 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 2 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 0.01 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 0.36 0.46 0.22 0.14 0.07 0.02 -0.01 0.00 0.00 5 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.06 0.02 0.08 -0.01 0.01 -0.03 11 6 0.00 0.00 0.00 -0.02 0.05 -0.06 -0.01 0.03 -0.02 12 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 0.01 0.03 0.02 13 6 0.00 0.00 0.00 0.06 -0.02 0.08 0.01 0.01 0.03 14 1 0.00 0.00 0.01 0.06 0.02 0.03 0.16 0.01 0.28 15 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 0.03 -0.23 0.13 16 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 -0.03 -0.23 -0.13 17 1 0.00 0.00 -0.01 0.06 -0.02 0.03 -0.16 0.01 -0.28 18 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 0.05 -0.08 0.05 19 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 -0.13 0.29 -0.13 20 1 0.00 -0.07 0.02 0.23 -0.42 0.23 -0.18 0.35 -0.17 21 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 -0.05 -0.08 -0.05 22 1 0.02 0.06 0.03 0.13 0.27 0.13 0.13 0.29 0.13 23 1 0.00 -0.07 -0.02 0.23 0.42 0.23 0.18 0.35 0.17 43 44 45 A A A Frequencies -- 1405.1422 1459.6427 1461.2544 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7881 5.4395 58.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.03 -0.04 -0.07 0.23 -0.01 2 1 0.00 0.00 0.00 0.10 -0.15 0.05 0.41 -0.16 0.17 3 6 0.00 0.00 0.00 0.05 0.03 0.04 -0.07 -0.23 -0.01 4 1 0.00 0.00 0.00 -0.10 -0.15 -0.05 0.41 0.16 0.17 5 8 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.02 0.03 0.01 6 8 0.00 0.00 0.00 0.04 -0.02 0.02 0.02 -0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 -0.03 8 1 0.00 0.04 0.00 0.00 -0.65 0.00 0.01 0.00 -0.03 9 1 0.00 0.03 0.00 0.00 -0.69 0.00 0.05 0.00 0.07 10 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 11 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 12 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 13 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 14 1 0.15 -0.05 0.32 0.01 0.00 0.01 -0.18 -0.04 -0.10 15 1 0.06 -0.40 0.25 0.00 -0.01 0.01 -0.01 -0.12 0.08 16 1 -0.06 -0.40 -0.25 0.00 -0.01 -0.01 -0.01 0.12 0.08 17 1 -0.15 -0.05 -0.32 -0.01 0.00 -0.01 -0.18 0.04 -0.10 18 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 19 1 0.06 -0.18 0.09 0.01 -0.01 0.01 -0.12 0.24 -0.05 20 1 0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 0.20 -0.10 21 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 22 1 -0.06 -0.18 -0.09 -0.01 -0.01 -0.01 -0.12 -0.24 -0.05 23 1 -0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 -0.20 -0.10 46 47 48 A A A Frequencies -- 1483.5669 1518.1602 1539.0056 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7023 0.8048 9.8830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 2 1 0.04 -0.02 0.04 -0.02 0.01 0.00 0.07 -0.03 0.05 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 4 1 0.04 0.02 0.04 0.02 0.01 0.00 0.07 0.03 0.05 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 9 1 0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.03 10 6 -0.06 0.00 -0.13 0.00 0.01 -0.01 -0.01 0.01 -0.02 11 6 0.02 0.12 0.04 0.01 -0.01 0.02 0.00 -0.04 0.02 12 6 0.02 -0.12 0.04 -0.01 -0.01 -0.02 0.00 0.04 0.02 13 6 -0.06 0.00 -0.13 0.00 0.01 0.01 -0.01 -0.01 -0.02 14 1 0.22 -0.01 0.48 0.01 0.01 0.02 0.02 0.01 0.01 15 1 0.07 -0.25 0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 16 1 0.07 0.25 0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 17 1 0.22 0.01 0.48 -0.01 0.01 -0.02 0.02 -0.01 0.01 18 6 0.01 0.03 0.01 -0.03 -0.04 -0.03 0.04 0.04 0.04 19 1 0.06 -0.07 0.08 0.01 0.24 0.43 0.00 -0.25 -0.42 20 1 0.11 -0.10 0.09 0.45 0.21 -0.01 -0.44 -0.23 0.02 21 6 0.01 -0.03 0.01 0.03 -0.04 0.03 0.04 -0.04 0.04 22 1 0.06 0.07 0.08 -0.01 0.24 -0.43 0.00 0.25 -0.42 23 1 0.11 0.10 0.09 -0.45 0.21 0.01 -0.44 0.23 0.02 49 50 51 A A A Frequencies -- 1568.9761 1573.4746 1613.1452 Red. masses -- 2.6972 1.2339 3.8025 Frc consts -- 3.9120 1.7999 5.8299 IR Inten -- 18.6312 1.2080 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.01 0.01 -0.05 0.01 0.01 0.00 0.00 2 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 3 6 0.00 0.13 0.01 0.01 0.05 0.01 -0.01 0.00 0.00 4 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 5 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 8 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 9 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 10 6 0.03 -0.08 0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 11 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 0.12 -0.22 12 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 13 6 0.03 0.08 0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 14 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 15 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 16 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 17 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 18 6 0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 0.01 0.03 19 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 20 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 6 0.02 0.02 0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 23 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 52 53 54 A A A Frequencies -- 2966.7226 3016.5001 3032.3275 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7029 36.2140 76.4986 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 1 0.00 0.01 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.00 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 19 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 20 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 21 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 23 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.42 55 56 57 A A A Frequencies -- 3033.4182 3058.2834 3111.4495 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2503 IR Inten -- 3.7290 54.7745 40.9709 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.01 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 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 0.00 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 19 1 0.35 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 20 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 21 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 22 1 -0.36 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 23 1 -0.11 -0.20 0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3519 3163.3293 3182.8044 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0068 2.4062 29.6846 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 1 0.00 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 11 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 12 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 13 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 14 1 0.09 0.62 -0.03 0.09 0.66 -0.03 0.04 0.31 -0.02 15 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 0.26 0.31 0.49 16 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 17 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3198.6370 3240.2311 3259.6134 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2849 0.3586 8.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 2 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 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 -0.21 0.43 -0.51 0.20 -0.44 0.51 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.887981806.407981945.91397 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 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): 1.95342 0.99908 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.0 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.85 189.70 233.98 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.49 1008.58 1071.35 1123.97 1176.32 1177.46 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.88 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.88 2320.95 4268.45 4340.07 4362.84 4364.41 4400.18 4476.68 4547.04 4551.32 4579.34 4602.12 4661.96 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= 0.158437 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 95.633 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 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 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 0.133082D-72 -72.875882 -167.802920 Total V=0 0.126415D+17 16.101798 37.075761 Vib (Bot) 0.279842D-86 -86.553087 -199.295849 Vib (Bot) 1 0.313241D+01 0.495878 1.141802 Vib (Bot) 2 0.184298D+01 0.265520 0.611382 Vib (Bot) 3 0.154547D+01 0.189061 0.435330 Vib (Bot) 4 0.124211D+01 0.094159 0.216809 Vib (Bot) 5 0.120314D+01 0.080316 0.184935 Vib (Bot) 6 0.845948D+00 -0.072656 -0.167297 Vib (Bot) 7 0.732481D+00 -0.135204 -0.311318 Vib (Bot) 8 0.458610D+00 -0.338556 -0.779555 Vib (Bot) 9 0.303866D+00 -0.517319 -1.191170 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252124 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383772 Vib (V=0) 0.265823D+03 2.424593 5.582832 Vib (V=0) 1 0.367206D+01 0.564910 1.300754 Vib (V=0) 2 0.240960D+01 0.381945 0.879460 Vib (V=0) 3 0.212434D+01 0.327224 0.753462 Vib (V=0) 4 0.183897D+01 0.264574 0.609203 Vib (V=0) 5 0.180290D+01 0.255971 0.589396 Vib (V=0) 6 0.148266D+01 0.171043 0.393840 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645098D+06 5.809626 13.377158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001368 -0.000000643 -0.000000635 2 1 -0.000001507 -0.000001036 0.000002236 3 6 0.000006881 0.000000169 0.000006542 4 1 0.000004471 -0.000001226 -0.000001435 5 8 -0.000012131 0.000014304 0.000000062 6 8 0.000010414 0.000009306 0.000001887 7 6 -0.000002143 -0.000021037 -0.000001839 8 1 -0.000001674 0.000001320 0.000001077 9 1 0.000000517 -0.000001710 0.000002211 10 6 0.000001292 0.000000382 -0.000003667 11 6 -0.000002426 -0.000000783 0.000001466 12 6 0.000001303 0.000000668 -0.000002125 13 6 -0.000001017 -0.000000721 0.000002240 14 1 -0.000001031 0.000000050 0.000000464 15 1 -0.000001793 -0.000000366 0.000000136 16 1 -0.000001608 -0.000000354 0.000000199 17 1 0.000000591 0.000000106 -0.000001287 18 6 0.000000296 0.000002771 -0.000001199 19 1 -0.000000062 0.000000274 -0.000002121 20 1 0.000001571 0.000000324 -0.000000866 21 6 -0.000001095 -0.000001142 -0.000001011 22 1 0.000000346 -0.000000640 -0.000001096 23 1 0.000000172 -0.000000017 -0.000001239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021037 RMS 0.000004188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012823 RMS 0.000001746 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 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D10 1 0.56947 0.56942 -0.17307 0.17307 0.15254 D23 D61 D44 D49 D70 1 -0.15253 0.12040 -0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 78.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R2 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R3 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R4 4.34829 0.00000 0.00000 0.00003 0.00003 4.34832 R5 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R7 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34833 R8 2.68434 0.00001 0.00000 0.00006 0.00006 2.68440 R9 2.68445 -0.00001 0.00000 -0.00006 -0.00006 2.68440 R10 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R11 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R12 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R15 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R18 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R23 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A1 2.22086 0.00000 0.00000 0.00003 0.00003 2.22089 A2 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 A3 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A4 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A5 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A6 1.78480 0.00000 0.00000 0.00003 0.00003 1.78483 A7 2.22092 0.00000 0.00000 -0.00004 -0.00004 2.22089 A8 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A9 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A10 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A11 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A12 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A13 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A14 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A15 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A16 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A17 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A18 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A21 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A22 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A23 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A24 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A25 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A26 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A27 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A28 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A29 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A31 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A32 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A33 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A34 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A35 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A36 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A37 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A38 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A39 1.88596 0.00000 0.00000 0.00002 0.00002 1.88597 A40 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A41 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A42 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A44 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A45 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A46 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A47 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A48 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A49 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A50 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 D1 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D2 -2.59231 0.00000 0.00000 -0.00009 -0.00009 -2.59239 D3 1.77292 0.00000 0.00000 -0.00007 -0.00007 1.77285 D4 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59239 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -1.91793 0.00000 0.00000 -0.00001 -0.00001 -1.91794 D7 -1.77279 0.00000 0.00000 -0.00006 -0.00006 -1.77285 D8 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 2.47171 0.00000 0.00000 0.00003 0.00003 2.47174 D11 -0.18714 0.00000 0.00000 -0.00003 -0.00003 -0.18717 D12 -2.16062 0.00000 0.00000 -0.00004 -0.00004 -2.16065 D13 3.03988 0.00000 0.00000 -0.00002 -0.00002 3.03987 D14 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92572 D15 -1.11974 0.00000 0.00000 0.00000 0.00000 -1.11975 D16 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D17 -3.11064 0.00000 0.00000 -0.00002 -0.00002 -3.11066 D18 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D19 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D20 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D21 3.12501 0.00000 0.00000 0.00000 0.00000 3.12502 D22 0.18710 0.00000 0.00000 0.00007 0.00007 0.18717 D23 -2.47187 0.00000 0.00000 0.00013 0.00013 -2.47174 D24 2.16058 0.00000 0.00000 0.00007 0.00007 2.16065 D25 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D26 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D27 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D28 -3.03984 0.00000 0.00000 -0.00003 -0.00003 -3.03987 D29 -0.92569 0.00000 0.00000 -0.00003 -0.00003 -0.92572 D30 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D31 -1.00143 0.00000 0.00000 -0.00002 -0.00002 -1.00145 D32 1.11271 0.00000 0.00000 -0.00002 -0.00002 1.11270 D33 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D34 -0.30135 0.00000 0.00000 -0.00009 -0.00009 -0.30144 D35 -2.37594 0.00000 0.00000 -0.00010 -0.00010 -2.37604 D36 1.78333 0.00000 0.00000 -0.00009 -0.00009 1.78325 D37 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D38 2.37598 0.00000 0.00000 0.00005 0.00005 2.37604 D39 -1.78332 0.00000 0.00000 0.00008 0.00008 -1.78325 D40 -1.15234 0.00000 0.00000 0.00000 0.00000 -1.15234 D41 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73970 D42 -2.98722 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D43 -0.09517 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D44 0.58091 0.00000 0.00000 0.00005 0.00005 0.58096 D45 -2.81023 0.00000 0.00000 0.00005 0.00005 -2.81018 D46 1.21355 0.00000 0.00000 -0.00013 -0.00013 1.21342 D47 -2.96105 0.00000 0.00000 -0.00014 -0.00014 -2.96120 D48 -0.96139 0.00000 0.00000 -0.00014 -0.00014 -0.96153 D49 -0.55032 0.00000 0.00000 -0.00015 -0.00015 -0.55048 D50 1.55826 0.00000 0.00000 -0.00017 -0.00017 1.55809 D51 -2.72526 0.00000 0.00000 -0.00017 -0.00017 -2.72542 D52 3.00542 0.00000 0.00000 -0.00008 -0.00008 3.00534 D53 -1.16918 0.00000 0.00000 -0.00010 -0.00010 -1.16928 D54 0.83048 0.00000 0.00000 -0.00009 -0.00009 0.83039 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.89296 0.00000 0.00000 0.00002 0.00002 2.89298 D57 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D58 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D59 1.15234 0.00000 0.00000 0.00000 0.00000 1.15235 D60 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D61 -0.58102 0.00000 0.00000 0.00006 0.00006 -0.58096 D62 -1.73967 0.00000 0.00000 -0.00002 -0.00002 -1.73970 D63 0.09524 0.00000 0.00000 -0.00004 -0.00004 0.09520 D64 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D65 2.96134 0.00000 0.00000 -0.00014 -0.00014 2.96120 D66 0.96166 0.00000 0.00000 -0.00013 -0.00013 0.96153 D67 -1.21330 0.00000 0.00000 -0.00013 -0.00013 -1.21342 D68 -1.55792 0.00000 0.00000 -0.00017 -0.00017 -1.55809 D69 2.72559 0.00000 0.00000 -0.00017 -0.00017 2.72543 D70 0.55064 0.00000 0.00000 -0.00016 -0.00016 0.55048 D71 1.16938 0.00000 0.00000 -0.00010 -0.00010 1.16928 D72 -0.83030 0.00000 0.00000 -0.00009 -0.00009 -0.83039 D73 -3.00525 0.00000 0.00000 -0.00008 -0.00008 -3.00534 D74 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D75 -2.09754 0.00000 0.00000 0.00022 0.00022 -2.09732 D76 2.16710 0.00000 0.00000 0.00021 0.00021 2.16732 D77 2.09710 0.00000 0.00000 0.00022 0.00022 2.09732 D78 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D79 -2.01879 0.00000 0.00000 0.00023 0.00023 -2.01855 D80 -2.16753 0.00000 0.00000 0.00021 0.00021 -2.16732 D81 2.01832 0.00000 0.00000 0.00023 0.00023 2.01855 D82 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.166621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0814 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3834 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,13) 2.301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,10) 2.301 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4205 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4206 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0936 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3828 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5146 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4114 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3828 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0871 -DE/DX = 0.0 ! ! R19 R(13,17) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,18) 1.5146 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0987 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0983 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5577 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2458 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.4615 -DE/DX = 0.0 ! ! A3 A(2,1,13) 88.5861 -DE/DX = 0.0 ! ! A4 A(3,1,6) 108.9515 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.0509 -DE/DX = 0.0 ! ! A6 A(6,1,13) 102.2616 -DE/DX = 0.0 ! ! A7 A(1,3,4) 127.2496 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.9506 -DE/DX = 0.0 ! ! A9 A(1,3,10) 107.05 -DE/DX = 0.0 ! ! A10 A(4,3,5) 116.4618 -DE/DX = 0.0 ! ! A11 A(4,3,10) 88.5787 -DE/DX = 0.0 ! ! A12 A(5,3,10) 102.2647 -DE/DX = 0.0 ! ! A13 A(3,5,7) 105.8396 -DE/DX = 0.0 ! ! A14 A(1,6,7) 105.8376 -DE/DX = 0.0 ! ! A15 A(5,7,6) 107.2921 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.5629 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.8904 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.56 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.8902 -DE/DX = 0.0 ! ! A20 A(8,7,9) 110.5832 -DE/DX = 0.0 ! ! A21 A(3,10,11) 97.3161 -DE/DX = 0.0 ! ! A22 A(3,10,14) 99.4793 -DE/DX = 0.0 ! ! A23 A(3,10,21) 94.1878 -DE/DX = 0.0 ! ! A24 A(11,10,14) 119.0008 -DE/DX = 0.0 ! ! A25 A(11,10,21) 120.6705 -DE/DX = 0.0 ! ! A26 A(14,10,21) 115.9484 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.5415 -DE/DX = 0.0 ! ! A28 A(10,11,15) 120.1305 -DE/DX = 0.0 ! ! A29 A(12,11,15) 119.7623 -DE/DX = 0.0 ! ! A30 A(11,12,13) 118.5408 -DE/DX = 0.0 ! ! A31 A(11,12,16) 119.7619 -DE/DX = 0.0 ! ! A32 A(13,12,16) 120.1312 -DE/DX = 0.0 ! ! A33 A(1,13,12) 97.3168 -DE/DX = 0.0 ! ! A34 A(1,13,17) 99.4813 -DE/DX = 0.0 ! ! A35 A(1,13,18) 94.1932 -DE/DX = 0.0 ! ! A36 A(12,13,17) 119.0001 -DE/DX = 0.0 ! ! A37 A(12,13,18) 120.6676 -DE/DX = 0.0 ! ! A38 A(17,13,18) 115.9487 -DE/DX = 0.0 ! ! A39 A(13,18,19) 108.0573 -DE/DX = 0.0 ! ! A40 A(13,18,20) 110.1655 -DE/DX = 0.0 ! ! A41 A(13,18,21) 112.8252 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.3241 -DE/DX = 0.0 ! ! A43 A(19,18,21) 109.1841 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9628 -DE/DX = 0.0 ! ! A45 A(10,21,18) 112.8254 -DE/DX = 0.0 ! ! A46 A(10,21,22) 108.0591 -DE/DX = 0.0 ! ! A47 A(10,21,23) 110.164 -DE/DX = 0.0 ! ! A48 A(18,21,22) 109.1844 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9628 -DE/DX = 0.0 ! ! A50 A(22,21,23) 105.3233 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.008 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -148.5283 -DE/DX = 0.0 ! ! D3 D(2,1,3,10) 101.5807 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 148.5381 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0017 -DE/DX = 0.0 ! ! D6 D(6,1,3,10) -109.8892 -DE/DX = 0.0 ! ! D7 D(13,1,3,4) -101.5736 -DE/DX = 0.0 ! ! D8 D(13,1,3,5) 109.89 -DE/DX = 0.0 ! ! D9 D(13,1,3,10) -0.0009 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 141.6188 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -10.7221 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) -123.7943 -DE/DX = 0.0 ! ! D13 D(2,1,13,12) 174.1725 -DE/DX = 0.0 ! ! D14 D(2,1,13,17) 53.041 -DE/DX = 0.0 ! ! D15 D(2,1,13,18) -64.1566 -DE/DX = 0.0 ! ! D16 D(3,1,13,12) -57.095 -DE/DX = 0.0 ! ! D17 D(3,1,13,17) -178.2266 -DE/DX = 0.0 ! ! D18 D(3,1,13,18) 64.5758 -DE/DX = 0.0 ! ! D19 D(6,1,13,12) 57.3793 -DE/DX = 0.0 ! ! D20 D(6,1,13,17) -63.7522 -DE/DX = 0.0 ! ! D21 D(6,1,13,18) 179.0501 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) 10.7198 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -141.6278 -DE/DX = 0.0 ! ! D24 D(10,3,5,7) 123.7922 -DE/DX = 0.0 ! ! D25 D(1,3,10,11) 57.0966 -DE/DX = 0.0 ! ! D26 D(1,3,10,14) 178.2282 -DE/DX = 0.0 ! ! D27 D(1,3,10,21) -64.576 -DE/DX = 0.0 ! ! D28 D(4,3,10,11) -174.1699 -DE/DX = 0.0 ! ! D29 D(4,3,10,14) -53.0383 -DE/DX = 0.0 ! ! D30 D(4,3,10,21) 64.1575 -DE/DX = 0.0 ! ! D31 D(5,3,10,11) -57.3777 -DE/DX = 0.0 ! ! D32 D(5,3,10,14) 63.7538 -DE/DX = 0.0 ! ! D33 D(5,3,10,21) -179.0503 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) -17.2659 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) -136.1311 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) 102.1776 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) 17.2667 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) 136.1338 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) -102.1768 -DE/DX = 0.0 ! ! D40 D(3,10,11,12) -66.0244 -DE/DX = 0.0 ! ! D41 D(3,10,11,15) 99.6776 -DE/DX = 0.0 ! ! D42 D(14,10,11,12) -171.1549 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) -5.4528 -DE/DX = 0.0 ! ! D44 D(21,10,11,12) 33.2836 -DE/DX = 0.0 ! ! D45 D(21,10,11,15) -161.0143 -DE/DX = 0.0 ! ! D46 D(3,10,21,18) 69.5312 -DE/DX = 0.0 ! ! D47 D(3,10,21,22) -169.6559 -DE/DX = 0.0 ! ! D48 D(3,10,21,23) -55.0836 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) -31.531 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) 89.2818 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) -156.1458 -DE/DX = 0.0 ! ! D52 D(14,10,21,18) 172.1978 -DE/DX = 0.0 ! ! D53 D(14,10,21,22) -66.9893 -DE/DX = 0.0 ! ! D54 D(14,10,21,23) 47.583 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0001 -DE/DX = 0.0 ! ! D56 D(10,11,12,16) 165.7545 -DE/DX = 0.0 ! ! D57 D(15,11,12,13) -165.7559 -DE/DX = 0.0 ! ! D58 D(15,11,12,16) -0.0015 -DE/DX = 0.0 ! ! D59 D(11,12,13,1) 66.0244 -DE/DX = 0.0 ! ! D60 D(11,12,13,17) 171.1574 -DE/DX = 0.0 ! ! D61 D(11,12,13,18) -33.2898 -DE/DX = 0.0 ! ! D62 D(16,12,13,1) -99.6759 -DE/DX = 0.0 ! ! D63 D(16,12,13,17) 5.4571 -DE/DX = 0.0 ! ! D64 D(16,12,13,18) 161.01 -DE/DX = 0.0 ! ! D65 D(1,13,18,19) 169.6721 -DE/DX = 0.0 ! ! D66 D(1,13,18,20) 55.0991 -DE/DX = 0.0 ! ! D67 D(1,13,18,21) -69.5168 -DE/DX = 0.0 ! ! D68 D(12,13,18,19) -89.262 -DE/DX = 0.0 ! ! D69 D(12,13,18,20) 156.1649 -DE/DX = 0.0 ! ! D70 D(12,13,18,21) 31.5491 -DE/DX = 0.0 ! ! D71 D(17,13,18,19) 67.0005 -DE/DX = 0.0 ! ! D72 D(17,13,18,20) -47.5726 -DE/DX = 0.0 ! ! D73 D(17,13,18,21) -172.1884 -DE/DX = 0.0 ! ! D74 D(13,18,21,10) -0.0112 -DE/DX = 0.0 ! ! D75 D(13,18,21,22) -120.1801 -DE/DX = 0.0 ! ! D76 D(13,18,21,23) 124.1659 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.1551 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) -0.0139 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -115.6679 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -124.1901 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 115.641 -DE/DX = 0.0 ! ! 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 37 minutes 59.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 1 00:24:41 2016.