Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023710/Gau-25567.inp" -scrdir="/home/scan-user-1/run/10023710/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25568. 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 8-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3177147.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; ---------------------------------------------------------------------- optimisation of sem pm6 optimised Reaction of Cyclohexadiene and 1,3-D ioxole endo TS using B3LYP/6-31G(d) ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6003 -0.70364 1.45266 C 0.60063 0.70433 1.4524 C 0.99094 1.35673 0.29074 C 2.08117 0.77094 -0.57448 C 2.08091 -0.77163 -0.57409 C 0.99019 -1.35661 0.29112 H 0.13846 -1.2488 2.27053 H 0.13897 1.24998 2.27006 H 0.83664 2.43009 0.18835 H 2.01857 1.15644 -1.6089 H 2.01853 -1.15765 -1.60832 H 0.83561 -2.42999 0.18926 H 3.05433 -1.13726 -0.18198 H 3.05484 1.13646 -0.18291 C -2.40404 0.00021 0.32816 C -0.62255 0.69949 -0.956 C -0.62255 -0.69985 -0.95561 H -3.44959 0.00024 -0.00434 H -0.29507 1.41409 -1.68668 H -0.29547 -1.41468 -1.6863 H -2.2377 0.00045 1.41334 O -1.74916 1.1643 -0.24409 O -1.74937 -1.1642 -0.24359 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3883 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1423 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1416 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.453 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3993 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1475 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0434 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1455 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8895 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0066 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.126 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5297 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5114 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2385 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.1014 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8084 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0942 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6429 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4194 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2062 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3412 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8077 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4192 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2057 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0955 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6415 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3427 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9989 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1226 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5464 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5098 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2545 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0994 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3555 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.0667 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.0671 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.712 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.7148 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4973 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8558 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8296 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 101.9231 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.762 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 109.2194 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5732 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.868 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.8562 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 101.9247 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7482 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 109.215 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 111.5681 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 107.1305 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1302 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0067 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1069 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1177 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0604 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.1046 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5246 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0339 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 103.922 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4307 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0443 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.0955 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5404 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0154 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.9334 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7083 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.3115 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8382 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6853 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.0821 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.7682 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -68.1156 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.4875 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 171.3379 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.2605 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 169.2646 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 57.6683 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 63.9836 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -69.4914 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) 178.9123 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -179.2787 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 47.2464 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) -64.3499 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0176 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.9901 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6277 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9537 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0187 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.4009 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6655 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.362 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0202 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.7387 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6881 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 68.113 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.3422 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0847 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -56.4905 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8057 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.7675 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -171.3426 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.253 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -169.2731 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) -57.6763 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -63.9896 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 69.4843 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) -178.9189 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 179.2713 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -47.2547 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) 64.342 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -124.6439 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 108.2342 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -8.742 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 124.6498 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -108.2262 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 8.7483 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0048 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -103.5888 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) 110.0195 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 103.5551 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0384 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -146.4301 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) -110.0042 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 146.4023 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0105 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) -108.4019 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 5.5201 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 159.1987 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) 108.3979 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -5.5369 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -159.174 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 0.600301 -0.703636 1.452659 2 6 0 0.600629 0.704329 1.452399 3 6 0 0.990937 1.356728 0.290735 4 6 0 2.081170 0.770937 -0.574483 5 6 0 2.080913 -0.771631 -0.574085 6 6 0 0.990193 -1.356607 0.291120 7 1 0 0.138459 -1.248801 2.270530 8 1 0 0.138969 1.249984 2.270058 9 1 0 0.836636 2.430086 0.188352 10 1 0 2.018574 1.156443 -1.608898 11 1 0 2.018527 -1.157645 -1.608317 12 1 0 0.835608 -2.429991 0.189264 13 1 0 3.054328 -1.137262 -0.181983 14 1 0 3.054843 1.136457 -0.182913 15 6 0 -2.404035 0.000213 0.328157 16 6 0 -0.622549 0.699487 -0.956000 17 6 0 -0.622545 -0.699851 -0.955612 18 1 0 -3.449592 0.000237 -0.004342 19 1 0 -0.295073 1.414088 -1.686684 20 1 0 -0.295474 -1.414684 -1.686298 21 1 0 -2.237703 0.000454 1.413341 22 8 0 -1.749157 1.164302 -0.244086 23 8 0 -1.749366 -1.164199 -0.243594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407965 0.000000 3 C 2.397449 1.388318 0.000000 4 C 2.911468 2.510914 1.510087 0.000000 5 C 2.510882 2.911415 2.542808 1.542568 0.000000 6 C 1.388366 2.397454 2.713335 2.542822 1.510115 7 H 1.086009 2.167408 3.381581 3.993440 3.477449 8 H 2.167395 1.086018 2.157536 3.477505 3.993397 9 H 3.387409 2.152150 1.089215 2.209877 3.518597 10 H 3.852859 3.403897 2.169045 1.105689 2.189108 11 H 3.403978 3.852968 3.314274 2.189102 1.105683 12 H 2.152171 3.387431 3.791262 3.518618 2.209897 13 H 2.980325 3.476104 3.271243 2.177686 1.111291 14 H 3.476466 2.980629 2.128983 1.111293 2.177695 15 C 3.284196 3.284464 3.656141 4.639595 4.639455 16 C 3.043970 2.701217 2.142347 2.731439 3.101412 17 C 2.700951 3.044075 2.895897 3.101379 2.731190 18 H 4.361184 4.361437 4.652466 5.613231 5.613098 19 H 3.891263 3.340641 2.359512 2.701327 3.414755 20 H 3.340816 3.891611 3.639263 3.414895 2.701435 21 H 2.924304 2.924567 3.677477 4.816404 4.816266 22 O 3.447911 2.934473 2.798424 3.864622 4.304204 23 O 2.934336 3.448226 3.761627 4.304329 3.864501 6 7 8 9 10 6 C 0.000000 7 H 2.157577 0.000000 8 H 3.381582 2.498785 0.000000 9 H 3.791198 4.284522 2.492565 0.000000 10 H 3.314069 4.936597 4.311376 2.499850 0.000000 11 H 2.169082 4.311429 4.936720 4.182906 2.314088 12 H 1.089231 2.492568 4.284533 4.860077 4.182739 13 H 2.128988 3.811765 4.495639 4.216785 2.893088 14 H 3.271522 4.496013 3.812122 2.594563 1.762863 15 C 3.655560 3.434694 3.435080 4.052873 4.964728 16 C 2.895474 3.845186 3.360120 2.536481 2.758734 17 C 2.141633 3.359831 3.845349 3.637907 3.293648 18 H 4.651883 4.428233 4.428604 4.930826 5.814830 19 H 3.638732 4.789412 3.983859 2.414286 2.329248 20 H 2.359342 3.984006 4.789775 4.424731 3.459986 21 H 3.676997 2.818077 2.818485 4.105517 5.346600 22 O 3.761046 3.963515 3.145359 2.911278 4.007315 23 O 2.797878 3.145133 3.963904 4.448918 4.631070 11 12 13 14 15 11 H 0.000000 12 H 2.499892 0.000000 13 H 1.762875 2.594550 0.000000 14 H 2.892859 4.216998 2.273719 0.000000 15 C 4.964839 4.052218 5.598912 5.599249 0.000000 16 C 3.293894 3.637511 4.182365 3.783096 2.304720 17 C 2.758779 2.535811 3.782754 4.182377 2.304747 18 H 5.814959 4.930155 6.605031 6.605343 1.097153 19 H 3.460159 4.424315 4.471241 3.682437 3.241350 20 H 2.329539 2.414110 3.682540 4.471366 3.241295 21 H 5.346691 4.104957 5.643142 5.643543 1.097857 22 O 4.631199 4.448342 5.326774 4.804470 1.453076 23 O 4.007434 2.910616 4.804165 5.327018 1.453047 16 17 18 19 20 16 C 0.000000 17 C 1.399338 0.000000 18 H 3.063785 3.063859 0.000000 19 H 1.073217 2.260629 3.844508 0.000000 20 H 2.260538 1.073249 3.844403 2.828772 0.000000 21 H 2.951465 2.951457 1.865074 3.922031 3.922070 22 O 1.411425 2.291417 2.074609 2.063454 3.293074 23 O 2.291411 1.411494 2.074589 3.293181 2.063478 21 22 23 21 H 0.000000 22 O 2.083335 0.000000 23 O 2.083344 2.328501 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 -0.600301 0.703636 1.452659 2 6 0 -0.600629 -0.704329 1.452399 3 6 0 -0.990937 -1.356728 0.290735 4 6 0 -2.081170 -0.770937 -0.574483 5 6 0 -2.080913 0.771631 -0.574085 6 6 0 -0.990193 1.356607 0.291120 7 1 0 -0.138459 1.248801 2.270530 8 1 0 -0.138969 -1.249984 2.270058 9 1 0 -0.836636 -2.430086 0.188352 10 1 0 -2.018574 -1.156443 -1.608898 11 1 0 -2.018527 1.157645 -1.608317 12 1 0 -0.835608 2.429991 0.189264 13 1 0 -3.054328 1.137262 -0.181983 14 1 0 -3.054843 -1.136457 -0.182913 15 6 0 2.404035 -0.000213 0.328157 16 6 0 0.622549 -0.699487 -0.956000 17 6 0 0.622545 0.699851 -0.955612 18 1 0 3.449592 -0.000237 -0.004342 19 1 0 0.295073 -1.414088 -1.686684 20 1 0 0.295474 1.414684 -1.686298 21 1 0 2.237703 -0.000454 1.413341 22 8 0 1.749157 -1.164302 -0.244086 23 8 0 1.749366 1.164199 -0.243594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533705 1.0814046 0.9942659 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134404439083 1.329679431233 2.745127444017 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 -1.134404439083 1.329679431233 2.745127444017 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 -1.134404439083 1.329679431233 2.745127444017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134404439083 1.329679431233 2.745127444017 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.135024273504 -1.330988823455 2.744636115223 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.135024273504 -1.330988823455 2.744636115223 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.135024273504 -1.330988823455 2.744636115223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.135024273504 -1.330988823455 2.744636115223 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872599502948 -2.563844261645 0.549409296790 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.872599502948 -2.563844261645 0.549409296790 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.872599502948 -2.563844261645 0.549409296790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872599502948 -2.563844261645 0.549409296790 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.932841292214 -1.456859697245 -1.085615768453 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 C4 Shell 14 SP 3 bf 47 - 50 -3.932841292214 -1.456859697245 -1.085615768453 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 C4 Shell 15 SP 1 bf 51 - 54 -3.932841292214 -1.456859697245 -1.085615768453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.932841292214 -1.456859697245 -1.085615768453 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.932355627942 1.458171364107 -1.084863657452 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 C5 Shell 18 SP 3 bf 62 - 65 -3.932355627942 1.458171364107 -1.084863657452 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 C5 Shell 19 SP 1 bf 66 - 69 -3.932355627942 1.458171364107 -1.084863657452 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.932355627942 1.458171364107 -1.084863657452 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.871193538515 2.563615795126 0.550136841351 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 C6 Shell 22 SP 3 bf 77 - 80 -1.871193538515 2.563615795126 0.550136841351 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 C6 Shell 23 SP 1 bf 81 - 84 -1.871193538515 2.563615795126 0.550136841351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.871193538515 2.563615795126 0.550136841351 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.261649540773 2.359891977073 4.290679646046 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.261649540773 2.359891977073 4.290679646046 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.262613308643 -2.362127337888 4.289787695312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.262613308643 -2.362127337888 4.289787695312 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.581012874157 -4.592196924652 0.355933466127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.581012874157 -4.592196924652 0.355933466127 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.814551996363 -2.185360460018 -3.040376826202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.814551996363 -2.185360460018 -3.040376826202 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.814463172250 2.187632107379 -3.039278895319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.814463172250 2.187632107379 -3.039278895319 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.579070221023 4.592017590081 0.357656896360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.579070221023 4.592017590081 0.357656896360 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.771843390481 2.149113822739 -0.343898261295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.771843390481 2.149113822739 -0.343898261295 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.772816606302 -2.147592390398 -0.345655706599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.772816606302 -2.147592390398 -0.345655706599 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542967809962 -0.000402426741 0.620126628135 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.542967809962 -0.000402426741 0.620126628135 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.542967809962 -0.000402426741 0.620126628135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542967809962 -0.000402426741 0.620126628135 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176447158281 -1.321838773211 -1.806578413493 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 C16 Shell 46 SP 3 bf 123 - 126 1.176447158281 -1.321838773211 -1.806578413493 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 C16 Shell 47 SP 1 bf 127 - 130 1.176447158281 -1.321838773211 -1.806578413493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176447158281 -1.321838773211 -1.806578413493 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176439603601 1.322526814129 -1.805845199754 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 C17 Shell 50 SP 3 bf 138 - 141 1.176439603601 1.322526814129 -1.805845199754 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 C17 Shell 51 SP 1 bf 142 - 145 1.176439603601 1.322526814129 -1.805845199754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176439603601 1.322526814129 -1.805845199754 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.518784196283 -0.000447783324 -0.008205421323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.518784196283 -0.000447783324 -0.008205421323 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.557607201032 -2.672238956509 -3.187371063174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.557607201032 -2.672238956509 -3.187371063174 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.558364989749 2.673365415865 -3.186641628887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.558364989749 2.673365415865 -3.186641628887 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 4.228645882826 -0.000857850237 2.670827191924 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 4.228645882826 -0.000857850237 2.670827191924 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.305427735996 -2.200211829069 -0.461255923326 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 O22 Shell 62 SP 3 bf 161 - 164 3.305427735996 -2.200211829069 -0.461255923326 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 O22 Shell 63 SP 1 bf 165 - 168 3.305427735996 -2.200211829069 -0.461255923326 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.305427735996 -2.200211829069 -0.461255923326 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.305822695787 2.200017361081 -0.460326178069 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 O23 Shell 66 SP 3 bf 176 - 179 3.305822695787 2.200017361081 -0.460326178069 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 O23 Shell 67 SP 1 bf 180 - 183 3.305822695787 2.200017361081 -0.460326178069 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.305822695787 2.200017361081 -0.460326178069 0.8000000000D+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 658.6013540749 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) = -500.485119205 A.U. after 15 cycles NFock= 15 Conv=0.34D-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= 1.21D-01 1.18D-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= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.87D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 392 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 -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -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 0.47746 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 1.22469 1.23176 1.24548 1.29742 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43126 1.44012 1.46357 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54389 1.58073 1.63309 Alpha virt. eigenvalues -- 1.65281 1.65750 1.71055 1.72673 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85412 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98522 1.99432 Alpha virt. eigenvalues -- 2.01698 2.02783 2.02906 2.07052 2.09495 Alpha virt. eigenvalues -- 2.12021 2.15212 2.17240 2.19873 2.24158 Alpha virt. eigenvalues -- 2.24888 2.28818 2.29746 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41052 2.44796 2.45853 Alpha virt. eigenvalues -- 2.46221 2.51505 2.54845 2.59469 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 -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 3 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00073 -0.00056 0.00131 -0.00004 -0.00142 7 3PX 0.00005 -0.00004 0.00006 0.00006 -0.00032 8 3PY -0.00021 0.00019 0.00025 -0.00031 0.00161 9 3PZ -0.00022 0.00021 -0.00036 -0.00015 -0.00004 10 4XX -0.00004 0.00006 -0.00011 -0.00013 0.00018 11 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 17 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 18 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 19 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 20 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 21 3S -0.00068 0.00063 0.00131 -0.00005 0.00142 22 3PX -0.00005 0.00004 0.00006 0.00006 0.00032 23 3PY -0.00022 0.00017 -0.00025 0.00030 0.00161 24 3PZ 0.00024 -0.00018 -0.00036 -0.00015 0.00004 25 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 26 4YY 0.00006 -0.00001 -0.00006 -0.00013 -0.00015 27 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 28 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 29 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 30 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 31 3 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 32 2S -0.00010 0.00001 0.00017 -0.00047 -0.00101 33 2PX 0.00007 0.00001 0.00002 -0.00004 0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00092 -0.00023 -0.00123 0.00200 0.00438 37 3PX -0.00024 -0.00010 -0.00029 0.00110 0.00155 38 3PY 0.00034 -0.00014 -0.00060 0.00030 0.00116 39 3PZ -0.00032 -0.00011 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 47 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 48 2PX 0.00001 -0.00001 -0.00001 -0.00014 -0.00013 49 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 51 3S -0.00099 0.00019 0.00014 0.00028 -0.00031 52 3PX -0.00050 0.00012 0.00023 0.00036 0.00039 53 3PY -0.00005 0.00014 0.00017 -0.00004 -0.00019 54 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 55 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 56 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 58 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 59 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 60 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 61 5 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 62 2S -0.00004 0.00013 -0.00005 -0.00012 0.00011 63 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 64 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 66 3S 0.00036 -0.00094 0.00014 0.00027 0.00031 67 3PX 0.00021 -0.00047 0.00023 0.00037 -0.00039 68 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 69 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 70 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 71 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 72 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 73 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 74 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 75 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 76 6 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 77 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 78 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 79 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 80 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 81 3S -0.00038 0.00087 -0.00123 0.00202 -0.00437 82 3PX -0.00006 -0.00026 -0.00029 0.00111 -0.00154 83 3PY 0.00019 -0.00031 0.00060 -0.00031 0.00116 84 3PZ -0.00006 -0.00033 -0.00042 -0.00013 -0.00011 85 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 86 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 87 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 88 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 89 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 90 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 91 7 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 92 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 93 8 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 94 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 95 9 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 96 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 97 10 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 98 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 99 11 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 100 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 101 12 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 102 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 103 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 104 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 105 14 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 106 2S -0.00010 0.00004 0.00008 0.00039 0.00043 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 109 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 110 2PY -0.00031 0.00026 0.00000 0.00000 0.00012 111 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 112 3S -0.00176 -0.00209 -0.01419 0.00283 0.00001 113 3PX 0.00037 0.00044 0.00099 -0.00136 0.00000 114 3PY 0.00083 -0.00070 0.00000 0.00000 0.00018 115 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 122 16 C 1S 0.00000 -0.00001 -0.00015 0.70032 0.70420 123 2S 0.00024 0.00009 -0.00042 0.03461 0.03590 124 2PX 0.00028 -0.00002 0.00001 0.00032 0.00027 125 2PY -0.00015 -0.00004 -0.00014 -0.00022 0.00013 126 2PZ 0.00017 -0.00001 0.00000 0.00053 0.00063 127 3S -0.00210 -0.00003 0.00097 -0.00800 -0.02103 128 3PX -0.00115 0.00036 0.00072 0.00015 -0.00040 129 3PY 0.00073 0.00009 0.00052 0.00079 -0.00507 130 3PZ -0.00076 0.00032 0.00075 -0.00102 -0.00367 131 4XX 0.00014 -0.00003 0.00007 -0.00632 -0.00607 132 4YY 0.00010 -0.00010 -0.00004 -0.00636 -0.00574 133 4ZZ 0.00006 -0.00003 -0.00006 -0.00631 -0.00602 134 4XY -0.00009 -0.00003 0.00004 -0.00007 0.00005 135 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 136 4YZ -0.00006 -0.00003 -0.00001 0.00011 0.00003 137 17 C 1S -0.00001 0.00000 -0.00015 0.70384 -0.70068 138 2S 0.00005 0.00025 -0.00042 0.03479 -0.03573 139 2PX -0.00007 0.00027 0.00001 0.00032 -0.00027 140 2PY 0.00001 0.00016 0.00014 0.00022 0.00013 141 2PZ -0.00004 0.00017 0.00000 0.00053 -0.00063 142 3S 0.00032 -0.00207 0.00097 -0.00812 0.02100 143 3PX 0.00055 -0.00108 0.00072 0.00015 0.00040 144 3PY 0.00003 -0.00074 -0.00052 -0.00077 -0.00507 145 3PZ 0.00044 -0.00070 0.00075 -0.00105 0.00366 146 4XX -0.00005 0.00013 0.00007 -0.00635 0.00604 147 4YY -0.00011 0.00008 -0.00004 -0.00638 0.00571 148 4ZZ -0.00004 0.00005 -0.00006 -0.00634 0.00599 149 4XY 0.00001 0.00009 -0.00004 0.00007 0.00005 150 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 151 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 152 18 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 153 2S 0.00005 0.00006 0.00242 0.00011 0.00000 154 19 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 155 2S 0.00008 0.00013 0.00034 0.00161 0.00052 156 20 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 157 2S 0.00011 0.00010 0.00034 0.00161 -0.00052 158 21 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 159 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 160 22 O 1S 0.98915 0.08411 -0.00008 -0.00004 -0.00015 161 2S 0.02563 0.00224 -0.00008 0.00002 -0.00046 162 2PX -0.00024 -0.00002 -0.00008 0.00008 0.00005 163 2PY 0.00086 0.00006 0.00000 0.00003 -0.00004 164 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 165 3S 0.01299 0.00095 0.00171 0.00045 0.00429 166 3PX -0.00038 0.00007 0.00059 -0.00045 -0.00080 167 3PY 0.00037 0.00013 -0.00011 -0.00060 0.00050 168 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 169 4XX -0.00816 -0.00067 -0.00019 -0.00019 -0.00042 170 4YY -0.00823 -0.00073 -0.00051 -0.00004 -0.00042 171 4ZZ -0.00816 -0.00067 -0.00007 -0.00008 -0.00036 172 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 173 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 174 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 175 23 O 1S -0.08410 0.98915 -0.00008 -0.00004 0.00015 176 2S -0.00212 0.02564 -0.00008 0.00002 0.00046 177 2PX 0.00002 -0.00024 -0.00008 0.00008 -0.00005 178 2PY 0.00009 -0.00085 0.00000 -0.00003 -0.00004 179 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 180 3S -0.00125 0.01296 0.00171 0.00048 -0.00429 181 3PX 0.00013 -0.00037 0.00059 -0.00046 0.00080 182 3PY -0.00007 -0.00039 0.00011 0.00059 0.00050 183 3PZ 0.00003 -0.00015 0.00043 -0.00024 0.00001 184 4XX 0.00071 -0.00816 -0.00019 -0.00020 0.00042 185 4YY 0.00067 -0.00824 -0.00051 -0.00005 0.00042 186 4ZZ 0.00072 -0.00816 -0.00007 -0.00009 0.00036 187 4XY -0.00001 0.00001 0.00017 -0.00008 0.00015 188 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 189 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.01398 -0.00360 -0.00537 -0.00330 0.69211 2 2S 0.00016 -0.00013 -0.00029 -0.00030 0.03452 3 2PX 0.00014 -0.00002 0.00003 0.00001 0.00016 4 2PY -0.00010 0.00010 0.00009 -0.00001 0.00011 5 2PZ 0.00013 0.00009 0.00002 0.00013 -0.00029 6 3S 0.00825 -0.00650 -0.00092 -0.00290 -0.00804 7 3PX -0.00173 0.00171 0.00007 0.00077 -0.00013 8 3PY 0.00036 0.00042 -0.00020 0.00032 -0.00073 9 3PZ -0.00423 0.00368 0.00022 0.00118 0.00124 10 4XX -0.00028 0.00000 0.00003 -0.00002 -0.00653 11 4YY -0.00028 0.00011 0.00006 0.00000 -0.00661 12 4ZZ -0.00029 0.00003 0.00006 0.00001 -0.00645 13 4XY 0.00009 -0.00004 0.00000 0.00003 0.00001 14 4XZ 0.00000 0.00001 0.00005 0.00003 0.00012 15 4YZ 0.00015 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0.58526 52 3PX 0.30528 53 3PY 0.26731 54 3PZ 0.31051 55 4XX 0.00286 56 4YY -0.00231 57 4ZZ 0.00533 58 4XY 0.00729 59 4XZ 0.00598 60 4YZ 0.00733 61 5 C 1S 1.99221 62 2S 0.68115 63 2PX 0.70429 64 2PY 0.68831 65 2PZ 0.70886 66 3S 0.58526 67 3PX 0.30523 68 3PY 0.26735 69 3PZ 0.31050 70 4XX 0.00285 71 4YY -0.00231 72 4ZZ 0.00532 73 4XY 0.00729 74 4XZ 0.00599 75 4YZ 0.00733 76 6 C 1S 1.99276 77 2S 0.70020 78 2PX 0.62544 79 2PY 0.72146 80 2PZ 0.68652 81 3S 0.59463 82 3PX 0.30058 83 3PY 0.25812 84 3PZ 0.26728 85 4XX -0.01311 86 4YY 0.01112 87 4ZZ -0.00681 88 4XY 0.00435 89 4XZ 0.00835 90 4YZ 0.00663 91 7 H 1S 0.53330 92 2S 0.34519 93 8 H 1S 0.53330 94 2S 0.34519 95 9 H 1S 0.53324 96 2S 0.33865 97 10 H 1S 0.53124 98 2S 0.34273 99 11 H 1S 0.53124 100 2S 0.34273 101 12 H 1S 0.53323 102 2S 0.33864 103 13 H 1S 0.52576 104 2S 0.32935 105 14 H 1S 0.52576 106 2S 0.32935 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70980 110 2PY 0.51692 111 2PZ 0.73152 112 3S 0.46943 113 3PX 0.23152 114 3PY 0.10868 115 3PZ 0.24869 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 C 1S 1.99235 123 2S 0.70389 124 2PX 0.59064 125 2PY 0.75213 126 2PZ 0.65205 127 3S 0.49970 128 3PX 0.22995 129 3PY 0.17292 130 3PZ 0.28462 131 4XX -0.00429 132 4YY 0.00768 133 4ZZ -0.00639 134 4XY 0.01189 135 4XZ 0.01191 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70387 139 2PX 0.59063 140 2PY 0.75215 141 2PZ 0.65204 142 3S 0.49977 143 3PX 0.22993 144 3PY 0.17299 145 3PZ 0.28461 146 4XX -0.00429 147 4YY 0.00769 148 4ZZ -0.00639 149 4XY 0.01188 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53920 153 2S 0.31089 154 19 H 1S 0.53160 155 2S 0.30281 156 20 H 1S 0.53160 157 2S 0.30282 158 21 H 1S 0.53879 159 2S 0.31008 160 22 O 1S 1.99239 161 2S 0.89948 162 2PX 0.91389 163 2PY 0.95087 164 2PZ 1.03253 165 3S 1.02313 166 3PX 0.50562 167 3PY 0.56739 168 3PZ 0.59988 169 4XX 0.00218 170 4YY -0.00149 171 4ZZ -0.00786 172 4XY 0.00778 173 4XZ 0.00380 174 4YZ 0.00596 175 23 O 1S 1.99239 176 2S 0.89948 177 2PX 0.91389 178 2PY 0.95080 179 2PZ 1.03261 180 3S 1.02314 181 3PX 0.50562 182 3PY 0.56734 183 3PZ 0.59996 184 4XX 0.00219 185 4YY -0.00149 186 4ZZ -0.00787 187 4XY 0.00778 188 4XZ 0.00380 189 4YZ 0.00596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882756 0.551362 -0.040493 -0.029308 -0.024937 0.527944 2 C 0.551362 4.882514 0.528035 -0.024941 -0.029298 -0.040477 3 C -0.040493 0.528035 5.034158 0.365933 -0.038521 -0.023543 4 C -0.029308 -0.024941 0.365933 5.086028 0.334337 -0.038503 5 C -0.024937 -0.029298 -0.038521 0.334337 5.086136 0.365868 6 C 0.527944 -0.040477 -0.023543 -0.038503 0.365868 5.034248 7 H 0.368953 -0.050663 0.005936 -0.000131 0.005176 -0.050516 8 H -0.050673 0.368949 -0.050518 0.005177 -0.000132 0.005936 9 H 0.006848 -0.036895 0.361981 -0.051171 0.005494 0.000278 10 H 0.000771 0.004049 -0.039159 0.359013 -0.030671 0.002017 11 H 0.004052 0.000770 0.002022 -0.030676 0.359010 -0.039156 12 H -0.036893 0.006848 0.000279 0.005494 -0.051160 0.361977 13 H -0.006295 0.002368 0.002070 -0.035437 0.363285 -0.033018 14 H 0.002365 -0.006291 -0.033033 0.363296 -0.035447 0.002075 15 C -0.000106 -0.000109 0.000365 -0.000034 -0.000034 0.000364 16 C -0.036098 -0.021669 0.159069 -0.025113 -0.012991 -0.012653 17 C -0.021725 -0.036055 -0.012635 -0.012978 -0.025175 0.159154 18 H 0.000462 0.000461 -0.000134 0.000005 0.000005 -0.000134 19 H 0.001387 0.000167 -0.034830 -0.002551 0.000143 0.002270 20 H 0.000173 0.001385 0.002269 0.000141 -0.002547 -0.034861 21 H -0.000765 -0.000761 0.001402 -0.000039 -0.000039 0.001404 22 O 0.002960 0.003095 -0.032956 0.000864 0.000257 -0.000168 23 O 0.003098 0.002949 -0.000165 0.000256 0.000867 -0.032988 7 8 9 10 11 12 1 C 0.368953 -0.050673 0.006848 0.000771 0.004052 -0.036893 2 C -0.050663 0.368949 -0.036895 0.004049 0.000770 0.006848 3 C 0.005936 -0.050518 0.361981 -0.039159 0.002022 0.000279 4 C -0.000131 0.005177 -0.051171 0.359013 -0.030676 0.005494 5 C 0.005176 -0.000132 0.005494 -0.030671 0.359010 -0.051160 6 C -0.050516 0.005936 0.000278 0.002017 -0.039156 0.361977 7 H 0.612698 -0.007234 -0.000140 0.000015 -0.000175 -0.007364 8 H -0.007234 0.612714 -0.007365 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007365 0.607351 -0.001366 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001366 0.627270 -0.012254 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012254 0.627251 -0.001366 12 H -0.007364 -0.000140 -0.000004 -0.000179 -0.001366 0.607348 13 H -0.000024 0.000005 -0.000119 0.004905 -0.042675 -0.000898 14 H 0.000005 -0.000024 -0.000897 -0.042686 0.004904 -0.000119 15 C -0.000235 -0.000234 -0.000118 -0.000011 -0.000011 -0.000118 16 C 0.000523 0.000659 -0.014488 -0.006429 0.000641 0.001640 17 C 0.000657 0.000524 0.001636 0.000641 -0.006421 -0.014509 18 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 19 H 0.000013 -0.000176 -0.000543 0.008630 -0.000586 -0.000062 20 H -0.000176 0.000013 -0.000062 -0.000586 0.008627 -0.000548 21 H 0.001127 0.001127 -0.000006 -0.000003 -0.000003 -0.000006 22 O -0.000046 0.000093 0.001669 0.000187 -0.000005 -0.000020 23 O 0.000095 -0.000046 -0.000020 -0.000005 0.000186 0.001671 13 14 15 16 17 18 1 C -0.006295 0.002365 -0.000106 -0.036098 -0.021725 0.000462 2 C 0.002368 -0.006291 -0.000109 -0.021669 -0.036055 0.000461 3 C 0.002070 -0.033033 0.000365 0.159069 -0.012635 -0.000134 4 C -0.035437 0.363296 -0.000034 -0.025113 -0.012978 0.000005 5 C 0.363285 -0.035447 -0.000034 -0.012991 -0.025175 0.000005 6 C -0.033018 0.002075 0.000364 -0.012653 0.159154 -0.000134 7 H -0.000024 0.000005 -0.000235 0.000523 0.000657 -0.000005 8 H 0.000005 -0.000024 -0.000234 0.000659 0.000524 -0.000005 9 H -0.000119 -0.000897 -0.000118 -0.014488 0.001636 0.000001 10 H 0.004905 -0.042686 -0.000011 -0.006429 0.000641 0.000000 11 H -0.042675 0.004904 -0.000011 0.000641 -0.006421 0.000000 12 H -0.000898 -0.000119 -0.000118 0.001640 -0.014509 0.000001 13 H 0.608923 -0.011029 0.000001 0.000493 0.002911 0.000000 14 H -0.011029 0.608947 0.000001 0.002909 0.000493 0.000000 15 C 0.000001 0.000001 4.669248 -0.053335 -0.053343 0.355660 16 C 0.000493 0.002909 -0.053335 4.931929 0.471487 0.004155 17 C 0.002911 0.000493 -0.053343 0.471487 4.932039 0.004160 18 H 0.000000 0.000000 0.355660 0.004155 0.004160 0.620095 19 H 0.000025 -0.000344 0.005553 0.367985 -0.040677 0.000066 20 H -0.000344 0.000025 0.005551 -0.040669 0.367981 0.000066 21 H 0.000002 0.000002 0.361532 0.003752 0.003747 -0.059681 22 O -0.000001 -0.000042 0.250626 0.226614 -0.036306 -0.037542 23 O -0.000042 -0.000001 0.250656 -0.036302 0.226590 -0.037547 19 20 21 22 23 1 C 0.001387 0.000173 -0.000765 0.002960 0.003098 2 C 0.000167 0.001385 -0.000761 0.003095 0.002949 3 C -0.034830 0.002269 0.001402 -0.032956 -0.000165 4 C -0.002551 0.000141 -0.000039 0.000864 0.000256 5 C 0.000143 -0.002547 -0.000039 0.000257 0.000867 6 C 0.002270 -0.034861 0.001404 -0.000168 -0.032988 7 H 0.000013 -0.000176 0.001127 -0.000046 0.000095 8 H -0.000176 0.000013 0.001127 0.000093 -0.000046 9 H -0.000543 -0.000062 -0.000006 0.001669 -0.000020 10 H 0.008630 -0.000586 -0.000003 0.000187 -0.000005 11 H -0.000586 0.008627 -0.000003 -0.000005 0.000186 12 H -0.000062 -0.000548 -0.000006 -0.000020 0.001671 13 H 0.000025 -0.000344 0.000002 -0.000001 -0.000042 14 H -0.000344 0.000025 0.000002 -0.000042 -0.000001 15 C 0.005553 0.005551 0.361532 0.250626 0.250656 16 C 0.367985 -0.040669 0.003752 0.226614 -0.036302 17 C -0.040677 0.367981 0.003747 -0.036306 0.226590 18 H 0.000066 0.000066 -0.059681 -0.037542 -0.037547 19 H 0.562656 -0.001620 -0.000344 -0.034812 0.002058 20 H -0.001620 0.562696 -0.000345 0.002058 -0.034812 21 H -0.000344 -0.000345 0.626087 -0.044657 -0.044658 22 O -0.034812 0.002058 -0.044657 8.234566 -0.040875 23 O 0.002058 -0.034812 -0.044658 -0.040875 8.234631 Mulliken charges: 1 1 C -0.105838 2 C -0.105792 3 C -0.157532 4 C -0.269661 5 C -0.269628 6 C -0.157518 7 H 0.121510 8 H 0.121510 9 H 0.128111 10 H 0.126027 11 H 0.126027 12 H 0.128127 13 H 0.144893 14 H 0.144889 15 C 0.208130 16 C 0.087891 17 C 0.087804 18 H 0.149910 19 H 0.165590 20 H 0.165583 21 H 0.151126 22 O -0.495561 23 O -0.495597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015671 2 C 0.015718 3 C -0.029420 4 C 0.001255 5 C 0.001292 6 C -0.029391 15 C 0.509166 16 C 0.253481 17 C 0.253387 22 O -0.495561 23 O -0.495597 APT charges: 1 1 C -0.497424 2 C -0.497339 3 C -0.482134 4 C -0.945913 5 C -0.945905 6 C -0.482195 7 H 0.489221 8 H 0.489232 9 H 0.466483 10 H 0.407763 11 H 0.407832 12 H 0.466475 13 H 0.558109 14 H 0.558163 15 C -0.524150 16 C -0.353696 17 C -0.353775 18 H 0.634368 19 H 0.483187 20 H 0.483241 21 H 0.304459 22 O -0.332950 23 O -0.333055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008202 2 C -0.008107 3 C -0.015651 4 C 0.020013 5 C 0.020037 6 C -0.015720 15 C 0.414677 16 C 0.129491 17 C 0.129467 22 O -0.332950 23 O -0.333055 Electronic spatial extent (au): = 1410.9195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4378 Y= 0.0000 Z= -0.6647 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2824 ZZ= -62.7800 XY= -0.0012 XZ= 3.8731 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7199 ZZ= 1.7825 XY= -0.0012 XZ= 3.8731 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3747 YYY= 0.0012 ZZZ= -3.1482 XYY= -4.3862 XXY= -0.0040 XXZ= 2.3014 XZZ= 9.8003 YZZ= -0.0019 YYZ= -2.9602 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7329 YYYY= -455.1762 ZZZZ= -374.2016 XXXY= -0.0150 XXXZ= 9.5891 YYYX= 0.0041 YYYZ= -0.0014 ZZZX= 10.5884 ZZZY= 0.0009 XXYY= -266.3874 XXZZ= -239.5930 YYZZ= -133.2991 XXYZ= -0.0004 YYXZ= 2.6226 ZZXY= 0.0003 N-N= 6.586013540749D+02 E-N=-2.482271788496D+03 KE= 4.957891743506D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163915 29.027136 2 O -19.163893 29.027143 3 O -10.286458 15.889738 4 O -10.242682 15.882572 5 O -10.242146 15.893709 6 O -10.187135 15.884062 7 O -10.187121 15.886924 8 O -10.186833 15.885235 9 O -10.186668 15.891350 10 O -10.168970 15.876891 11 O -10.168461 15.886271 12 O -1.082302 2.281186 13 O -0.993387 2.765546 14 O -0.837187 1.387762 15 O -0.757768 1.701625 16 O -0.738125 1.479137 17 O -0.733939 1.508618 18 O -0.638596 1.878900 19 O -0.608261 1.658207 20 O -0.605050 1.474456 21 O -0.588935 1.404253 22 O -0.528070 1.220368 23 O -0.500991 1.094762 24 O -0.491873 1.131491 25 O -0.473676 1.379849 26 O -0.455840 1.073729 27 O -0.443110 1.579162 28 O -0.425376 1.499280 29 O -0.410443 1.463095 30 O -0.399146 1.225080 31 O -0.392706 1.412784 32 O -0.383718 1.619088 33 O -0.360422 1.478046 34 O -0.355806 1.406777 35 O -0.342288 2.176022 36 O -0.331821 1.831803 37 O -0.323120 1.599433 38 O -0.319419 1.390295 39 O -0.273357 1.543120 40 O -0.198839 1.477042 41 O -0.186872 1.722642 42 V 0.005928 1.530681 43 V 0.019099 1.559250 44 V 0.078061 0.905418 45 V 0.101093 1.301815 46 V 0.106975 1.765903 47 V 0.113313 0.960024 48 V 0.129689 1.412804 49 V 0.136533 1.020780 50 V 0.141432 1.650643 51 V 0.145590 1.326935 52 V 0.165784 1.506780 53 V 0.171161 1.266012 54 V 0.177468 2.081784 55 V 0.186039 1.325447 56 V 0.193996 1.257332 57 V 0.201061 1.189929 58 V 0.204916 1.857726 59 V 0.242637 1.294910 60 V 0.243548 1.344106 61 V 0.246199 1.479856 62 V 0.309025 1.659810 63 V 0.313261 1.479078 64 V 0.327755 1.969976 65 V 0.360821 2.360488 66 V 0.434719 1.985398 67 V 0.467520 1.773599 68 V 0.477456 1.914364 69 V 0.497646 1.773083 70 V 0.506204 2.037287 71 V 0.524938 2.185322 72 V 0.535787 2.539190 73 V 0.537508 1.838497 74 V 0.567292 1.920449 75 V 0.568558 2.043472 76 V 0.577407 1.970580 77 V 0.583394 2.334087 78 V 0.604430 2.045867 79 V 0.641471 2.022216 80 V 0.652265 2.614791 81 V 0.659473 2.489234 82 V 0.688205 2.482619 83 V 0.702206 2.264527 84 V 0.726622 2.406891 85 V 0.744909 2.523385 86 V 0.774380 2.631689 87 V 0.775898 2.353429 88 V 0.801068 2.692992 89 V 0.816247 2.476483 90 V 0.837220 2.554428 91 V 0.837932 2.585347 92 V 0.848575 2.554927 93 V 0.848767 2.770444 94 V 0.863247 2.746180 95 V 0.864895 2.527259 96 V 0.880494 2.371417 97 V 0.884227 2.798430 98 V 0.892384 2.699331 99 V 0.893246 2.452212 100 V 0.907817 2.747393 101 V 0.938220 2.572054 102 V 0.944826 2.524549 103 V 0.954399 2.755096 104 V 0.962557 2.529992 105 V 0.982525 2.441693 106 V 1.029857 2.690014 107 V 1.064450 2.450845 108 V 1.086247 2.994042 109 V 1.122041 2.877285 110 V 1.144913 2.503317 111 V 1.147201 2.553991 112 V 1.196570 2.585891 113 V 1.224695 2.451434 114 V 1.231758 2.876792 115 V 1.245482 2.478454 116 V 1.297419 2.511375 117 V 1.344865 2.607418 118 V 1.374651 3.124137 119 V 1.431262 2.578122 120 V 1.440122 2.656738 121 V 1.463567 2.576157 122 V 1.476335 2.705571 123 V 1.480439 2.654440 124 V 1.543886 2.793710 125 V 1.580731 2.915853 126 V 1.633086 2.802611 127 V 1.652805 2.866649 128 V 1.657497 2.802608 129 V 1.710546 2.860732 130 V 1.726728 2.975186 131 V 1.756305 2.871146 132 V 1.763781 3.101076 133 V 1.787085 3.000157 134 V 1.854115 3.079394 135 V 1.867168 3.244045 136 V 1.890522 3.359329 137 V 1.904256 3.244882 138 V 1.937034 3.850790 139 V 1.971094 3.351417 140 V 1.985225 3.390123 141 V 1.994324 3.626884 142 V 2.016976 3.348538 143 V 2.027831 3.710473 144 V 2.029062 3.573633 145 V 2.070518 3.515223 146 V 2.094948 3.415746 147 V 2.120206 3.509883 148 V 2.152121 3.660092 149 V 2.172405 3.668696 150 V 2.198729 3.524787 151 V 2.241580 3.550203 152 V 2.248877 3.642917 153 V 2.288180 3.667022 154 V 2.297461 3.636205 155 V 2.319312 3.622385 156 V 2.328099 3.671581 157 V 2.367119 3.732835 158 V 2.406994 3.698373 159 V 2.410523 3.830535 160 V 2.447956 3.862668 161 V 2.458530 3.838789 162 V 2.462214 3.861167 163 V 2.515053 3.921188 164 V 2.548447 4.010628 165 V 2.594685 4.321079 166 V 2.632891 4.380280 167 V 2.658511 4.255523 168 V 2.685541 4.264788 169 V 2.695462 4.394551 170 V 2.700907 4.328856 171 V 2.735176 4.248739 172 V 2.755508 4.280787 173 V 2.839757 4.447443 174 V 2.853372 4.627077 175 V 2.869585 4.634583 176 V 2.939296 4.756065 177 V 3.125332 4.954221 178 V 3.132962 4.821463 179 V 4.016002 10.859622 180 V 4.118453 10.602749 181 V 4.151363 10.153194 182 V 4.247199 10.260377 183 V 4.287179 10.375014 184 V 4.389980 10.568827 185 V 4.421290 10.507495 186 V 4.464738 10.424825 187 V 4.521892 10.546732 188 V 4.645705 10.712729 189 V 4.892690 11.636591 Total kinetic energy from orbitals= 4.957891743506D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.806 0.010 173.588 -16.432 0.011 165.685 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 0.004970833 0.015266050 0.013695893 2 6 0.004950553 -0.015274560 0.013705635 3 6 -0.011014246 -0.001647628 -0.018272091 4 6 0.014049995 0.008916927 -0.000105012 5 6 0.014049765 -0.008923403 -0.000089639 6 6 -0.011010326 0.001643792 -0.018265383 7 1 -0.001479833 -0.000388205 -0.000138630 8 1 -0.001475584 0.000388358 -0.000141329 9 1 0.001652212 0.000161522 0.003613842 10 1 -0.000765884 0.000223291 0.004950985 11 1 -0.000769140 -0.000220804 0.004948936 12 1 0.001653828 -0.000150402 0.003613773 13 1 -0.005673645 0.002513704 -0.003757449 14 1 -0.005672782 -0.002515540 -0.003754827 15 6 0.022883044 -0.000008121 -0.021287279 16 6 -0.004293198 0.014653207 0.020486930 17 6 -0.004288359 -0.014648424 0.020484479 18 1 -0.000564998 0.000002168 0.007630346 19 1 -0.000362151 -0.003914670 -0.011782341 20 1 -0.000360635 0.003918497 -0.011768475 21 1 -0.008497904 0.000000789 -0.002825857 22 8 -0.003992355 -0.018074670 -0.000465602 23 8 -0.003989191 0.018078120 -0.000476906 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883044 RMS 0.009299605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015476298 RMS 0.003591736 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 --- 0.29815 0.29993 0.30414 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39132 Eigenvalues --- 0.41546 0.41729 0.43886 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.55200 -0.55175 -0.18633 0.18633 0.14237 D79 R21 D5 D11 D8 1 -0.14231 0.13193 0.12184 -0.12181 0.12042 RFO step: Lambda0=4.223116812D-03 Lambda=-1.19704669D-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)= 0.03929269 RMS(Int)= 0.00049657 Iteration 2 RMS(Cart)= 0.00048863 RMS(Int)= 0.00016075 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.01158 0.00000 0.00278 0.00249 2.66315 R2 2.62363 0.01192 0.00000 -0.00453 -0.00466 2.61897 R3 2.05226 0.00072 0.00000 0.00193 0.00193 2.05419 R4 2.62354 0.01193 0.00000 -0.00449 -0.00462 2.61892 R5 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.85365 0.00361 0.00000 0.00565 0.00560 2.85925 R7 2.05832 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R8 4.04845 0.00083 0.00000 0.18348 0.18360 4.23205 R9 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R10 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R11 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R12 2.85370 0.00361 0.00000 0.00562 0.00558 2.85928 R13 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R16 4.04710 0.00083 0.00000 0.18373 0.18385 4.23095 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R19 2.74592 -0.01548 0.00000 -0.04368 -0.04348 2.70244 R20 2.74586 -0.01548 0.00000 -0.04367 -0.04346 2.70240 R21 2.64437 0.00248 0.00000 -0.02290 -0.02274 2.62163 R22 2.02809 0.00530 0.00000 0.00888 0.00888 2.03697 R23 2.66721 -0.00893 0.00000 -0.03075 -0.03083 2.63637 R24 2.02815 0.00529 0.00000 0.00885 0.00885 2.03700 R25 2.66734 -0.00893 0.00000 -0.03079 -0.03087 2.63646 A1 2.06020 -0.00030 0.00000 0.00497 0.00481 2.06501 A2 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09469 A3 2.10993 -0.00011 0.00000 -0.00751 -0.00759 2.10234 A4 2.06025 -0.00029 0.00000 0.00497 0.00481 2.06506 A5 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09467 A6 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10232 A7 2.09451 0.00006 0.00000 0.00586 0.00601 2.10052 A8 2.09659 -0.00076 0.00000 -0.00754 -0.00769 2.08891 A9 1.70221 0.00252 0.00000 0.00319 0.00320 1.70542 A10 2.01605 -0.00078 0.00000 0.00428 0.00427 2.02032 A11 1.66223 0.00102 0.00000 -0.01266 -0.01282 1.64940 A12 1.71219 0.00001 0.00000 0.00312 0.00331 1.71550 A13 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96837 A14 1.93896 -0.00149 0.00000 -0.00835 -0.00828 1.93068 A15 1.87872 0.00170 0.00000 0.00321 0.00327 1.88199 A16 1.92718 0.00171 0.00000 0.00916 0.00915 1.93633 A17 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90285 A18 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A19 1.96887 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A20 1.92718 0.00171 0.00000 0.00916 0.00914 1.93632 A21 1.90600 0.00023 0.00000 -0.00329 -0.00315 1.90285 A22 1.93898 -0.00149 0.00000 -0.00835 -0.00828 1.93070 A23 1.87870 0.00169 0.00000 0.00320 0.00325 1.88195 A24 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83797 A25 2.09438 0.00006 0.00000 0.00589 0.00604 2.10042 A26 2.09654 -0.00077 0.00000 -0.00752 -0.00767 2.08887 A27 1.70251 0.00252 0.00000 0.00314 0.00315 1.70566 A28 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A29 1.66250 0.00102 0.00000 -0.01271 -0.01287 1.64963 A30 1.71216 0.00002 0.00000 0.00310 0.00328 1.71544 A31 2.03079 -0.00764 0.00000 -0.07377 -0.07369 1.95710 A32 1.88612 0.00076 0.00000 0.01878 0.01839 1.90451 A33 1.88613 0.00076 0.00000 0.01878 0.01839 1.90452 A34 1.89738 0.00171 0.00000 0.01535 0.01504 1.91242 A35 1.89743 0.00171 0.00000 0.01534 0.01503 1.91247 A36 1.85873 0.00364 0.00000 0.01216 0.01206 1.87079 A37 1.88244 -0.00062 0.00000 -0.00884 -0.00863 1.87381 A38 1.53292 0.00226 0.00000 0.00137 0.00053 1.53345 A39 1.77889 0.00558 0.00000 0.01672 0.01663 1.79553 A40 2.29968 -0.00319 0.00000 -0.03817 -0.03825 2.26143 A41 1.90624 -0.00306 0.00000 -0.00137 -0.00145 1.90479 A42 1.94732 0.00303 0.00000 0.03837 0.03850 1.98582 A43 1.88265 -0.00061 0.00000 -0.00885 -0.00864 1.87401 A44 1.53338 0.00226 0.00000 0.00126 0.00042 1.53380 A45 1.77892 0.00558 0.00000 0.01669 0.01661 1.79553 A46 2.29944 -0.00320 0.00000 -0.03810 -0.03818 2.26126 A47 1.90616 -0.00306 0.00000 -0.00136 -0.00144 1.90472 A48 1.94723 0.00302 0.00000 0.03838 0.03851 1.98574 A49 1.86978 0.00119 0.00000 -0.00281 -0.00282 1.86696 A50 1.86977 0.00119 0.00000 -0.00280 -0.00281 1.86697 D1 -0.00012 0.00000 0.00000 0.00003 0.00002 -0.00009 D2 2.95147 -0.00154 0.00000 -0.02824 -0.02837 2.92310 D3 -2.95166 0.00154 0.00000 0.02831 0.02844 -2.92322 D4 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D5 0.61870 0.00354 0.00000 -0.01823 -0.01820 0.60050 D6 -2.95066 -0.00061 0.00000 -0.01014 -0.01009 -2.96075 D7 -1.13629 0.00079 0.00000 -0.00659 -0.00638 -1.14267 D8 -2.71442 0.00202 0.00000 -0.04612 -0.04613 -2.76054 D9 -0.00059 -0.00214 0.00000 -0.03802 -0.03802 -0.03861 D10 1.81378 -0.00074 0.00000 -0.03447 -0.03431 1.77947 D11 -0.61838 -0.00354 0.00000 0.01819 0.01816 -0.60022 D12 2.95038 0.00061 0.00000 0.01024 0.01019 2.96057 D13 1.13613 -0.00078 0.00000 0.00662 0.00642 1.14255 D14 2.71469 -0.00202 0.00000 0.04605 0.04606 2.76076 D15 0.00027 0.00214 0.00000 0.03810 0.03810 0.03837 D16 -1.81398 0.00074 0.00000 0.03448 0.03433 -1.77965 D17 0.58832 0.00300 0.00000 -0.01891 -0.01883 0.56949 D18 2.76306 0.00297 0.00000 -0.01350 -0.01354 2.74951 D19 -1.51561 0.00251 0.00000 -0.01678 -0.01679 -1.53240 D20 -2.96157 -0.00097 0.00000 -0.01413 -0.01401 -2.97558 D21 -0.78683 -0.00101 0.00000 -0.00872 -0.00872 -0.79555 D22 1.21768 -0.00147 0.00000 -0.01200 -0.01196 1.20572 D23 -1.18884 -0.00059 0.00000 -0.01620 -0.01600 -1.20485 D24 0.98589 -0.00062 0.00000 -0.01079 -0.01071 0.97518 D25 2.99041 -0.00109 0.00000 -0.01407 -0.01395 2.97646 D26 -0.99938 0.00063 0.00000 0.00379 0.00368 -0.99571 D27 2.95422 0.00332 0.00000 0.04671 0.04666 3.00089 D28 1.00650 -0.00050 0.00000 0.00645 0.00622 1.01272 D29 1.11672 0.00138 0.00000 0.00774 0.00774 1.12447 D30 -1.21285 0.00406 0.00000 0.05066 0.05073 -1.16213 D31 3.12261 0.00025 0.00000 0.01040 0.01028 3.13289 D32 -3.12900 0.00079 0.00000 0.01006 0.01005 -3.11896 D33 0.82461 0.00347 0.00000 0.05299 0.05303 0.87764 D34 -1.12312 -0.00034 0.00000 0.01273 0.01259 -1.11053 D35 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D36 2.18149 -0.00176 0.00000 -0.00417 -0.00424 2.17725 D37 -2.08790 -0.00132 0.00000 -0.00162 -0.00166 -2.08956 D38 -2.18085 0.00176 0.00000 0.00412 0.00419 -2.17666 D39 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00030 D40 2.01413 0.00044 0.00000 0.00252 0.00256 2.01668 D41 2.08856 0.00132 0.00000 0.00157 0.00161 2.09017 D42 -2.01345 -0.00044 0.00000 -0.00257 -0.00261 -2.01605 D43 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00033 D44 -0.58885 -0.00301 0.00000 0.01895 0.01887 -0.56998 D45 2.96162 0.00097 0.00000 0.01404 0.01392 2.97553 D46 1.18880 0.00059 0.00000 0.01616 0.01596 1.20476 D47 -2.76359 -0.00297 0.00000 0.01354 0.01358 -2.75001 D48 0.78688 0.00101 0.00000 0.00863 0.00863 0.79550 D49 -0.98595 0.00062 0.00000 0.01076 0.01067 -0.97527 D50 1.51505 -0.00251 0.00000 0.01683 0.01683 1.53188 D51 -1.21767 0.00147 0.00000 0.01191 0.01188 -1.20579 D52 -2.99049 0.00109 0.00000 0.01404 0.01392 -2.97657 D53 0.99925 -0.00063 0.00000 -0.00378 -0.00367 0.99558 D54 -2.95437 -0.00331 0.00000 -0.04670 -0.04665 -3.00102 D55 -1.00664 0.00050 0.00000 -0.00645 -0.00621 -1.01285 D56 -1.11683 -0.00138 0.00000 -0.00774 -0.00775 -1.12458 D57 1.21273 -0.00406 0.00000 -0.05066 -0.05072 1.16201 D58 -3.12272 -0.00025 0.00000 -0.01041 -0.01029 -3.13301 D59 3.12887 -0.00079 0.00000 -0.01006 -0.01004 3.11883 D60 -0.82475 -0.00347 0.00000 -0.05297 -0.05302 -0.87777 D61 1.12298 0.00034 0.00000 -0.01272 -0.01258 1.11040 D62 -2.17545 -0.00393 0.00000 -0.01703 -0.01730 -2.19275 D63 1.88904 0.00396 0.00000 0.05221 0.05243 1.94148 D64 -0.15258 -0.00084 0.00000 0.02006 0.02007 -0.13251 D65 2.17555 0.00393 0.00000 0.01701 0.01729 2.19283 D66 -1.88890 -0.00396 0.00000 -0.05223 -0.05245 -1.94136 D67 0.15269 0.00084 0.00000 -0.02008 -0.02008 0.13260 D68 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D69 -1.80796 -0.00091 0.00000 0.02786 0.02753 -1.78044 D70 1.92020 0.00472 0.00000 0.01438 0.01433 1.93453 D71 1.80738 0.00092 0.00000 -0.02769 -0.02736 1.78002 D72 -0.00067 0.00000 0.00000 0.00017 0.00017 -0.00050 D73 -2.55569 0.00564 0.00000 -0.01331 -0.01303 -2.56872 D74 -1.91994 -0.00472 0.00000 -0.01441 -0.01436 -1.93429 D75 2.55520 -0.00564 0.00000 0.01345 0.01317 2.56837 D76 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00016 D77 -1.89197 -0.00059 0.00000 -0.01089 -0.01097 -1.90294 D78 0.09634 0.00019 0.00000 -0.01344 -0.01334 0.08300 D79 2.77854 -0.00602 0.00000 -0.02790 -0.02799 2.75055 D80 1.89190 0.00059 0.00000 0.01091 0.01099 1.90289 D81 -0.09664 -0.00019 0.00000 0.01348 0.01339 -0.08325 D82 -2.77811 0.00602 0.00000 0.02780 0.02789 -2.75022 Item Value Threshold Converged? Maximum Force 0.015476 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190807 0.001800 NO RMS Displacement 0.039248 0.001200 NO Predicted change in Energy=-4.001645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656653 -0.704314 1.485788 2 6 0 0.656956 0.704966 1.485513 3 6 0 1.032569 1.362094 0.324591 4 6 0 2.098573 0.775865 -0.575017 5 6 0 2.098340 -0.776576 -0.574599 6 6 0 1.031895 -1.362004 0.325033 7 1 0 0.179729 -1.247845 2.297421 8 1 0 0.180238 1.249005 2.296933 9 1 0 0.881013 2.437021 0.240292 10 1 0 2.001315 1.168912 -1.598123 11 1 0 2.001271 -1.170134 -1.597523 12 1 0 0.880024 -2.436930 0.241220 13 1 0 3.076602 -1.135882 -0.216231 14 1 0 3.077064 1.135069 -0.217165 15 6 0 -2.441769 0.000223 0.278586 16 6 0 -0.672442 0.693498 -0.964325 17 6 0 -0.672449 -0.693807 -0.963960 18 1 0 -3.493598 0.000244 -0.037779 19 1 0 -0.319855 1.379960 -1.716892 20 1 0 -0.320192 -1.380535 -1.716462 21 1 0 -2.338674 0.000463 1.370558 22 8 0 -1.789243 1.151031 -0.264504 23 8 0 -1.789428 -1.150886 -0.264033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409280 0.000000 3 C 2.399944 1.385872 0.000000 4 C 2.918386 2.515764 1.513052 0.000000 5 C 2.515725 2.918324 2.553100 1.552441 0.000000 6 C 1.385898 2.399929 2.724098 2.553111 1.513066 7 H 1.087029 2.168043 3.381002 4.003531 3.485923 8 H 2.168036 1.087033 2.151602 3.485967 4.003471 9 H 3.386677 2.144945 1.088826 2.215090 3.531733 10 H 3.850661 3.395785 2.161624 1.100314 2.200441 11 H 3.395849 3.850752 3.323415 2.200431 1.100311 12 H 2.144948 3.386670 3.802999 3.531735 2.215091 13 H 2.989862 3.484156 3.272682 2.177164 1.102055 14 H 3.484503 2.990154 2.127205 1.102057 2.177165 15 C 3.399107 3.399329 3.732001 4.684545 4.684435 16 C 3.118241 2.787317 2.239506 2.799441 3.160733 17 C 2.787093 3.118301 2.965498 3.160660 2.799236 18 H 4.476857 4.477070 4.740478 5.671207 5.671102 19 H 3.943973 3.415432 2.448882 2.741825 3.435571 20 H 3.415539 3.944209 3.676667 3.435605 2.741882 21 H 3.079281 3.079503 3.783301 4.906696 4.906579 22 O 3.533870 3.040629 2.890364 3.918199 4.350302 23 O 3.040495 3.534104 3.824293 4.350360 3.918073 6 7 8 9 10 6 C 0.000000 7 H 2.151635 0.000000 8 H 3.380987 2.496849 0.000000 9 H 3.802964 4.278062 2.476336 0.000000 10 H 3.323227 4.932966 4.300488 2.498589 0.000000 11 H 2.161649 4.300540 4.933070 4.200489 2.339046 12 H 1.088832 2.476348 4.278056 4.873951 4.200306 13 H 2.127188 3.837038 4.515817 4.218372 2.894468 14 H 3.272930 4.516190 3.837352 2.593644 1.750836 15 C 3.731509 3.536329 3.536679 4.120719 4.962748 16 C 2.965181 3.890244 3.416351 2.627583 2.788672 17 C 2.238923 3.416105 3.890375 3.696694 3.319773 18 H 4.739983 4.528158 4.528504 5.015219 5.830482 19 H 3.676283 4.823863 4.046978 2.527850 2.333769 20 H 2.448711 4.047071 4.824132 4.454831 3.450084 21 H 3.782878 2.959679 2.960058 4.192934 5.386450 22 O 3.823835 4.024291 3.232555 3.006468 4.018356 23 O 2.889884 3.232341 4.024624 4.500963 4.640150 11 12 13 14 15 11 H 0.000000 12 H 2.498588 0.000000 13 H 1.750850 2.593635 0.000000 14 H 2.894249 4.218563 2.270952 0.000000 15 C 4.962875 4.120124 5.655794 5.656073 0.000000 16 C 3.320061 3.696359 4.238114 3.848640 2.270678 17 C 2.788740 2.626996 3.848365 4.238082 2.270703 18 H 5.830624 5.014602 6.670095 6.670353 1.098377 19 H 3.450342 4.454499 4.485239 3.721318 3.223062 20 H 2.334011 2.527649 3.721392 4.485254 3.223011 21 H 5.386550 4.192410 5.756248 5.756597 1.096828 22 O 4.640339 4.500467 5.376686 4.866563 1.430069 23 O 4.018454 3.005855 4.866288 5.376851 1.430047 16 17 18 19 20 16 C 0.000000 17 C 1.387305 0.000000 18 H 3.049264 3.049328 0.000000 19 H 1.077917 2.234220 3.846516 0.000000 20 H 2.234145 1.077933 3.846432 2.760496 0.000000 21 H 2.950984 2.950982 1.821336 3.938400 3.938416 22 O 1.395109 2.267134 2.068947 2.078687 3.267280 23 O 2.267117 1.395157 2.068934 3.267358 2.078688 21 22 23 21 H 0.000000 22 O 2.073430 0.000000 23 O 2.073442 2.301917 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 -0.700195 0.704380 1.465668 2 6 0 -0.700460 -0.704900 1.465461 3 6 0 -1.042569 -1.362099 0.294269 4 6 0 -2.082315 -0.775942 -0.635609 5 6 0 -2.082128 0.776499 -0.635268 6 6 0 -1.041966 1.361999 0.294582 7 1 0 -0.246785 1.247966 2.290632 8 1 0 -0.247225 -1.248883 2.290265 9 1 0 -0.888631 -2.437026 0.214415 10 1 0 -1.955711 -1.169042 -1.655479 11 1 0 -1.955736 1.170004 -1.655005 12 1 0 -0.887776 2.436924 0.215106 13 1 0 -3.070285 1.135801 -0.305158 14 1 0 -3.070670 -1.135150 -0.305981 15 6 0 2.431628 -0.000149 0.347970 16 6 0 0.698734 -0.693532 -0.945195 17 6 0 0.698700 0.693773 -0.944906 18 1 0 3.492108 -0.000163 0.061938 19 1 0 0.367916 -1.380043 -1.707538 20 1 0 0.368181 1.380453 -1.707249 21 1 0 2.297221 -0.000333 1.436532 22 8 0 1.794990 -1.151002 -0.213570 23 8 0 1.795112 1.150915 -0.213219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376592 1.0404383 0.9659662 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 653.9158865451 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 0.000028 0.013844 -0.000010 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) = -500.489121942 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002927077 0.004715003 0.004934934 2 6 0.002921140 -0.004716826 0.004937149 3 6 -0.004622316 -0.000728840 -0.006814292 4 6 0.004726456 0.002880351 0.000219579 5 6 0.004726736 -0.002881856 0.000223795 6 6 -0.004616549 0.000724664 -0.006809281 7 1 -0.000908453 -0.000056998 -0.000292061 8 1 -0.000906563 0.000057225 -0.000292380 9 1 0.000908397 0.000174430 0.001930339 10 1 -0.000433558 0.000034475 0.001383422 11 1 -0.000434915 -0.000033973 0.001382975 12 1 0.000907897 -0.000171010 0.001929330 13 1 -0.001481467 0.000605681 -0.001115352 14 1 -0.001481352 -0.000606103 -0.001114259 15 6 0.005970410 -0.000002347 -0.006587855 16 6 -0.000431375 0.006648496 0.006963542 17 6 -0.000438038 -0.006643801 0.006959271 18 1 -0.000466675 0.000000665 0.002492200 19 1 -0.000162410 -0.002437497 -0.004643919 20 1 -0.000157621 0.002437679 -0.004638045 21 1 -0.002966334 0.000000173 -0.000671530 22 8 -0.001790079 -0.004434793 -0.000187688 23 8 -0.001790407 0.004435201 -0.000189871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006963542 RMS 0.003212798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896147 RMS 0.001175634 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 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29814 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32138 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.55915 -0.55892 0.17959 -0.17958 0.14575 D79 R21 D5 D11 D8 1 -0.14571 0.12718 0.11962 -0.11959 0.11608 RFO step: Lambda0=5.928074401D-04 Lambda=-2.37125832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506307 RMS(Int)= 0.00048840 Iteration 2 RMS(Cart)= 0.00053769 RMS(Int)= 0.00009789 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R2 2.61897 0.00389 0.00000 -0.00453 -0.00458 2.61439 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 2.61892 0.00390 0.00000 -0.00447 -0.00452 2.61440 R5 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R6 2.85925 0.00122 0.00000 0.00299 0.00298 2.86224 R7 2.05758 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R8 4.23205 0.00084 0.00000 0.11025 0.11028 4.34234 R9 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R10 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R11 2.08259 -0.00188 0.00000 -0.00629 -0.00629 2.07629 R12 2.85928 0.00122 0.00000 0.00296 0.00295 2.86223 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R15 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R16 4.23095 0.00085 0.00000 0.11119 0.11123 4.34218 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R18 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R19 2.70244 -0.00360 0.00000 -0.01192 -0.01188 2.69056 R20 2.70240 -0.00360 0.00000 -0.01188 -0.01184 2.69056 R21 2.62163 0.00190 0.00000 -0.00997 -0.00991 2.61172 R22 2.03697 0.00164 0.00000 0.00462 0.00462 2.04158 R23 2.63637 -0.00147 0.00000 -0.01135 -0.01136 2.62501 R24 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 R25 2.63646 -0.00146 0.00000 -0.01144 -0.01146 2.62500 A1 2.06501 -0.00011 0.00000 0.00321 0.00315 2.06815 A2 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A3 2.10234 -0.00008 0.00000 -0.00574 -0.00590 2.09644 A4 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06816 A5 2.09467 0.00005 0.00000 -0.00331 -0.00350 2.09117 A6 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A7 2.10052 -0.00011 0.00000 0.00309 0.00315 2.10367 A8 2.08891 -0.00032 0.00000 -0.00972 -0.00983 2.07908 A9 1.70542 0.00112 0.00000 0.00248 0.00251 1.70793 A10 2.02032 -0.00020 0.00000 0.00405 0.00408 2.02440 A11 1.64940 0.00032 0.00000 -0.00906 -0.00915 1.64025 A12 1.71550 0.00007 0.00000 0.01329 0.01338 1.72888 A13 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A14 1.93068 -0.00058 0.00000 -0.00581 -0.00579 1.92490 A15 1.88199 0.00060 0.00000 0.00302 0.00304 1.88503 A16 1.93633 0.00054 0.00000 0.00174 0.00175 1.93808 A17 1.90285 0.00005 0.00000 0.00065 0.00068 1.90353 A18 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83822 A19 1.96837 -0.00044 0.00000 0.00028 0.00019 1.96856 A20 1.93632 0.00054 0.00000 0.00175 0.00175 1.93808 A21 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A22 1.93070 -0.00058 0.00000 -0.00581 -0.00579 1.92492 A23 1.88195 0.00060 0.00000 0.00303 0.00305 1.88500 A24 1.83797 -0.00014 0.00000 0.00028 0.00027 1.83823 A25 2.10042 -0.00010 0.00000 0.00316 0.00322 2.10364 A26 2.08887 -0.00032 0.00000 -0.00968 -0.00978 2.07909 A27 1.70566 0.00112 0.00000 0.00229 0.00232 1.70798 A28 2.02030 -0.00020 0.00000 0.00408 0.00412 2.02441 A29 1.64963 0.00032 0.00000 -0.00922 -0.00930 1.64033 A30 1.71544 0.00007 0.00000 0.01326 0.01335 1.72879 A31 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A32 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A33 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A34 1.91242 0.00062 0.00000 0.00445 0.00449 1.91691 A35 1.91247 0.00062 0.00000 0.00441 0.00445 1.91691 A36 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A37 1.87381 -0.00034 0.00000 -0.00512 -0.00505 1.86876 A38 1.53345 0.00095 0.00000 0.01043 0.01007 1.54352 A39 1.79553 0.00236 0.00000 0.01207 0.01207 1.80759 A40 2.26143 -0.00151 0.00000 -0.03802 -0.03798 2.22345 A41 1.90479 -0.00104 0.00000 0.00224 0.00211 1.90690 A42 1.98582 0.00117 0.00000 0.02801 0.02794 2.01376 A43 1.87401 -0.00033 0.00000 -0.00532 -0.00525 1.86877 A44 1.53380 0.00095 0.00000 0.01010 0.00974 1.54354 A45 1.79553 0.00236 0.00000 0.01200 0.01200 1.80753 A46 2.26126 -0.00151 0.00000 -0.03783 -0.03780 2.22346 A47 1.90472 -0.00104 0.00000 0.00232 0.00219 1.90691 A48 1.98574 0.00117 0.00000 0.02808 0.02802 2.01376 A49 1.86696 0.00056 0.00000 -0.00232 -0.00276 1.86420 A50 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86419 D1 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D2 2.92310 -0.00073 0.00000 -0.03049 -0.03055 2.89255 D3 -2.92322 0.00073 0.00000 0.03067 0.03073 -2.89249 D4 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D5 0.60050 0.00134 0.00000 -0.01217 -0.01216 0.58834 D6 -2.96075 -0.00040 0.00000 -0.01783 -0.01776 -2.97852 D7 -1.14267 0.00029 0.00000 -0.00343 -0.00335 -1.14602 D8 -2.76054 0.00062 0.00000 -0.04254 -0.04255 -2.80310 D9 -0.03861 -0.00112 0.00000 -0.04820 -0.04815 -0.08677 D10 1.77947 -0.00043 0.00000 -0.03380 -0.03374 1.74573 D11 -0.60022 -0.00134 0.00000 0.01193 0.01192 -0.58830 D12 2.96057 0.00040 0.00000 0.01802 0.01795 2.97852 D13 1.14255 -0.00029 0.00000 0.00348 0.00340 1.14595 D14 2.76076 -0.00062 0.00000 0.04236 0.04238 2.80313 D15 0.03837 0.00112 0.00000 0.04846 0.04841 0.08677 D16 -1.77965 0.00043 0.00000 0.03391 0.03385 -1.74580 D17 0.56949 0.00117 0.00000 -0.01218 -0.01215 0.55733 D18 2.74951 0.00111 0.00000 -0.01418 -0.01418 2.73534 D19 -1.53240 0.00098 0.00000 -0.01519 -0.01519 -1.54759 D20 -2.97558 -0.00053 0.00000 -0.02121 -0.02121 -2.99679 D21 -0.79555 -0.00059 0.00000 -0.02321 -0.02323 -0.81878 D22 1.20572 -0.00072 0.00000 -0.02423 -0.02424 1.18148 D23 -1.20485 -0.00033 0.00000 -0.01015 -0.01010 -1.21495 D24 0.97518 -0.00039 0.00000 -0.01215 -0.01212 0.96306 D25 2.97646 -0.00052 0.00000 -0.01317 -0.01314 2.96332 D26 -0.99571 0.00027 0.00000 0.00274 0.00271 -0.99300 D27 3.00089 0.00161 0.00000 0.04062 0.04061 3.04150 D28 1.01272 0.00004 0.00000 0.00867 0.00850 1.02121 D29 1.12447 0.00043 0.00000 0.00447 0.00448 1.12894 D30 -1.16213 0.00176 0.00000 0.04234 0.04238 -1.11974 D31 3.13289 0.00019 0.00000 0.01040 0.01027 -3.14002 D32 -3.11896 0.00031 0.00000 0.00892 0.00890 -3.11006 D33 0.87764 0.00164 0.00000 0.04680 0.04681 0.92444 D34 -1.11053 0.00007 0.00000 0.01485 0.01469 -1.09584 D35 0.00028 0.00000 0.00000 -0.00012 -0.00012 0.00016 D36 2.17725 -0.00068 0.00000 -0.00624 -0.00627 2.17098 D37 -2.08956 -0.00051 0.00000 -0.00454 -0.00455 -2.09411 D38 -2.17666 0.00068 0.00000 0.00601 0.00603 -2.17063 D39 0.00030 0.00000 0.00000 -0.00011 -0.00011 0.00019 D40 2.01668 0.00017 0.00000 0.00159 0.00160 2.01829 D41 2.09017 0.00050 0.00000 0.00429 0.00429 2.09446 D42 -2.01605 -0.00017 0.00000 -0.00183 -0.00185 -2.01790 D43 0.00033 0.00000 0.00000 -0.00013 -0.00013 0.00019 D44 -0.56998 -0.00117 0.00000 0.01243 0.01240 -0.55758 D45 2.97553 0.00053 0.00000 0.02105 0.02104 2.99657 D46 1.20476 0.00033 0.00000 0.01009 0.01004 1.21480 D47 -2.75001 -0.00111 0.00000 0.01441 0.01441 -2.73560 D48 0.79550 0.00059 0.00000 0.02303 0.02305 0.81855 D49 -0.97527 0.00039 0.00000 0.01208 0.01205 -0.96322 D50 1.53188 -0.00098 0.00000 0.01544 0.01544 1.54732 D51 -1.20579 0.00072 0.00000 0.02406 0.02407 -1.18172 D52 -2.97657 0.00052 0.00000 0.01311 0.01308 -2.96349 D53 0.99558 -0.00027 0.00000 -0.00272 -0.00268 0.99290 D54 -3.00102 -0.00161 0.00000 -0.04057 -0.04057 -3.04159 D55 -1.01285 -0.00004 0.00000 -0.00863 -0.00845 -1.02131 D56 -1.12458 -0.00043 0.00000 -0.00445 -0.00446 -1.12904 D57 1.16201 -0.00176 0.00000 -0.04230 -0.04235 1.11966 D58 -3.13301 -0.00019 0.00000 -0.01036 -0.01023 3.13994 D59 3.11883 -0.00030 0.00000 -0.00891 -0.00889 3.10995 D60 -0.87777 -0.00164 0.00000 -0.04676 -0.04677 -0.92454 D61 1.11040 -0.00007 0.00000 -0.01481 -0.01466 1.09574 D62 -2.19275 -0.00124 0.00000 0.02871 0.02867 -2.16408 D63 1.94148 0.00148 0.00000 0.06281 0.06280 2.00427 D64 -0.13251 -0.00015 0.00000 0.05041 0.05040 -0.08211 D65 2.19283 0.00124 0.00000 -0.02879 -0.02876 2.16408 D66 -1.94136 -0.00148 0.00000 -0.06293 -0.06291 -2.00427 D67 0.13260 0.00015 0.00000 -0.05050 -0.05049 0.08211 D68 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00007 D69 -1.78044 -0.00026 0.00000 0.00956 0.00950 -1.77094 D70 1.93453 0.00208 0.00000 0.01235 0.01231 1.94684 D71 1.78002 0.00026 0.00000 -0.00902 -0.00897 1.77105 D72 -0.00050 0.00000 0.00000 0.00055 0.00055 0.00004 D73 -2.56872 0.00234 0.00000 0.00334 0.00335 -2.56537 D74 -1.93429 -0.00208 0.00000 -0.01251 -0.01248 -1.94677 D75 2.56837 -0.00234 0.00000 -0.00294 -0.00296 2.56541 D76 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00000 D77 -1.90294 -0.00032 0.00000 -0.03270 -0.03267 -1.93561 D78 0.08300 0.00001 0.00000 -0.03180 -0.03169 0.05131 D79 2.75055 -0.00276 0.00000 -0.05703 -0.05730 2.69325 D80 1.90289 0.00032 0.00000 0.03272 0.03269 1.93558 D81 -0.08325 -0.00001 0.00000 0.03204 0.03193 -0.05131 D82 -2.75022 0.00275 0.00000 0.05667 0.05693 -2.69329 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217495 0.001800 NO RMS Displacement 0.035038 0.001200 NO Predicted change in Energy=-9.743559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705898 -0.705274 1.509806 2 6 0 0.706135 0.705841 1.509508 3 6 0 1.065827 1.365611 0.347896 4 6 0 2.110470 0.778549 -0.578486 5 6 0 2.110312 -0.779299 -0.578052 6 6 0 1.065405 -1.365642 0.348484 7 1 0 0.213179 -1.245712 2.314616 8 1 0 0.213624 1.246785 2.314104 9 1 0 0.923793 2.443274 0.284895 10 1 0 1.982172 1.172656 -1.595567 11 1 0 1.982124 -1.173939 -1.594939 12 1 0 0.923010 -2.443282 0.285915 13 1 0 3.095383 -1.138183 -0.249358 14 1 0 3.095676 1.137420 -0.250183 15 6 0 -2.486568 0.000296 0.242082 16 6 0 -0.701415 0.690934 -0.956654 17 6 0 -0.701550 -0.691129 -0.956392 18 1 0 -3.530024 0.000332 -0.105361 19 1 0 -0.339043 1.346851 -1.734880 20 1 0 -0.339276 -1.347420 -1.734348 21 1 0 -2.453767 0.000497 1.338801 22 8 0 -1.813276 1.149313 -0.261497 23 8 0 -1.813496 -1.149041 -0.261070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411115 0.000000 3 C 2.401697 1.383480 0.000000 4 C 2.921561 2.517372 1.514630 0.000000 5 C 2.517342 2.921517 2.559095 1.557849 0.000000 6 C 1.383474 2.401686 2.731253 2.559100 1.514628 7 H 1.087457 2.167893 3.378461 4.008414 3.490585 8 H 2.167894 1.087457 2.146239 3.490608 4.008368 9 H 3.385446 2.136756 1.088808 2.219221 3.540831 10 H 3.846925 3.389347 2.157305 1.098287 2.204968 11 H 3.389372 3.846987 3.326187 2.204963 1.098285 12 H 2.136755 3.385438 3.812074 3.540826 2.219226 13 H 2.998618 3.493214 3.277925 2.179963 1.098728 14 H 3.493440 2.998780 2.128393 1.098727 2.179967 15 C 3.506677 3.506780 3.807202 4.734107 4.734098 16 C 3.164388 2.839608 2.297865 2.838554 3.195424 17 C 2.839585 3.164454 3.009148 3.195345 2.838570 18 H 4.587992 4.588091 4.815732 5.713549 5.713549 19 H 3.978832 3.468334 2.512363 2.767730 3.443559 20 H 3.468324 3.978865 3.697376 3.443403 2.767718 21 H 3.242042 3.242164 3.902944 5.011349 5.011309 22 O 3.594891 3.111359 2.950827 3.953951 4.383411 23 O 3.111313 3.595006 3.871022 4.383362 3.953916 6 7 8 9 10 6 C 0.000000 7 H 2.146240 0.000000 8 H 3.378457 2.492497 0.000000 9 H 3.812079 4.270053 2.460409 0.000000 10 H 3.326071 4.926191 4.291711 2.504151 0.000000 11 H 2.157317 4.291729 4.926268 4.211659 2.346595 12 H 1.088807 2.460420 4.270056 4.886557 4.211508 13 H 2.128371 3.859096 4.534749 4.222330 2.896807 14 H 3.278067 4.535008 3.859243 2.590104 1.746765 15 C 3.807049 3.624440 3.624644 4.195300 4.972023 16 C 3.009077 3.910024 3.441529 2.693222 2.800340 17 C 2.297782 3.441480 3.910141 3.742596 3.329354 18 H 4.815582 4.628227 4.628429 5.094777 5.829182 19 H 3.697364 4.839912 4.087752 2.622287 2.331906 20 H 2.512300 4.087745 4.839996 4.476835 3.429164 21 H 3.902773 3.101267 3.101520 4.299511 5.446285 22 O 3.870902 4.059436 3.278955 3.076431 4.023146 23 O 2.950685 3.278859 4.059645 4.549237 4.645239 11 12 13 14 15 11 H 0.000000 12 H 2.504109 0.000000 13 H 1.746772 2.590175 0.000000 14 H 2.896678 4.222477 2.275603 0.000000 15 C 4.972191 4.195023 5.718026 5.718114 0.000000 16 C 3.329646 3.742465 4.273361 3.887975 2.258477 17 C 2.800527 2.693058 3.887989 4.273319 2.258473 18 H 5.829368 5.094493 6.724059 6.724124 1.099781 19 H 3.429546 4.476773 4.491932 3.747730 3.214569 20 H 2.332044 2.622164 3.747781 4.491778 3.214572 21 H 5.446399 4.299215 5.883188 5.883348 1.097208 22 O 4.645495 4.549029 5.415507 4.908979 1.423782 23 O 4.023252 3.076153 4.908904 5.415532 1.423785 16 17 18 19 20 16 C 0.000000 17 C 1.382063 0.000000 18 H 3.033589 3.033585 0.000000 19 H 1.080359 2.211520 3.827637 0.000000 20 H 2.211524 1.080358 3.827650 2.694271 0.000000 21 H 2.969268 2.969263 1.801091 3.966389 3.966383 22 O 1.389096 2.259655 2.071657 2.093619 3.252021 23 O 2.259661 1.389093 2.071659 3.252015 2.093615 21 22 23 21 H 0.000000 22 O 2.071464 0.000000 23 O 2.071466 2.298354 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 -0.771857 0.705483 1.471815 2 6 0 -0.771962 -0.705632 1.471761 3 6 0 -1.079839 -1.365639 0.295487 4 6 0 -2.082512 -0.778836 -0.676323 5 6 0 -2.082503 0.779012 -0.676163 6 6 0 -1.079673 1.365614 0.295603 7 1 0 -0.315283 1.246107 2.297545 8 1 0 -0.315495 -1.246389 2.297462 9 1 0 -0.935066 -2.443301 0.239028 10 1 0 -1.909294 -1.173110 -1.686659 11 1 0 -1.909472 1.173485 -1.686451 12 1 0 -0.934739 2.443256 0.239202 13 1 0 -3.081186 1.137863 -0.391449 14 1 0 -3.081251 -1.137740 -0.391878 15 6 0 2.473643 -0.000016 0.346743 16 6 0 0.743348 -0.691029 -0.929697 17 6 0 0.743355 0.691034 -0.929678 18 1 0 3.531453 -0.000018 0.045818 19 1 0 0.415826 -1.347117 -1.723079 20 1 0 0.415809 1.347155 -1.723021 21 1 0 2.392340 -0.000027 1.440935 22 8 0 1.823393 -1.149184 -0.185933 23 8 0 1.823401 1.149170 -0.185910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282085 1.0116569 0.9431939 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 650.1569927739 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 0.000065 0.008541 -0.000028 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) = -500.490149320 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.000391757 0.000461345 0.000597109 2 6 0.000393303 -0.000458399 0.000591383 3 6 -0.000537059 -0.000004732 -0.000933153 4 6 0.000500255 0.000109231 0.000202834 5 6 0.000503809 -0.000108853 0.000203209 6 6 -0.000537605 0.000000292 -0.000938449 7 1 0.000031693 0.000000602 0.000052861 8 1 0.000031226 -0.000000522 0.000052929 9 1 0.000220093 0.000046209 0.000261129 10 1 -0.000090388 -0.000019899 0.000022678 11 1 -0.000091263 0.000019665 0.000022771 12 1 0.000222268 -0.000046797 0.000262634 13 1 0.000049952 -0.000022214 -0.000075961 14 1 0.000050108 0.000022155 -0.000074766 15 6 -0.000491934 -0.000000876 0.000082363 16 6 0.000664956 0.001227316 0.000487090 17 6 0.000671196 -0.001225385 0.000492352 18 1 -0.000063466 -0.000000250 -0.000240694 19 1 -0.000239611 -0.000255109 -0.000523929 20 1 -0.000240389 0.000255575 -0.000525913 21 1 -0.000191563 -0.000000050 -0.000208208 22 8 -0.000620697 -0.000156360 0.000094840 23 8 -0.000626637 0.000157055 0.000094892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227316 RMS 0.000400578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851356 RMS 0.000235504 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 0.07200 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 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 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56211 -0.56209 0.17465 -0.17456 -0.15436 D82 R21 D11 D5 D17 1 0.15429 0.12448 -0.11763 0.11760 0.11193 RFO step: Lambda0=7.357685951D-06 Lambda=-1.89349197D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396437 RMS(Int)= 0.00047517 Iteration 2 RMS(Cart)= 0.00056954 RMS(Int)= 0.00011895 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61439 0.00051 0.00000 -0.00034 -0.00036 2.61403 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 2.61440 0.00051 0.00000 -0.00040 -0.00042 2.61398 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R6 2.86224 0.00019 0.00000 0.00062 0.00065 2.86288 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R8 4.34234 0.00050 0.00000 0.02172 0.02171 4.36405 R9 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R10 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R11 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R12 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R14 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R15 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R16 4.34218 0.00051 0.00000 0.02098 0.02097 4.36315 R17 2.07828 0.00014 0.00000 0.00206 0.00206 2.08034 R18 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R19 2.69056 0.00008 0.00000 0.00001 -0.00001 2.69055 R20 2.69056 0.00007 0.00000 -0.00005 -0.00006 2.69050 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R23 2.62501 0.00072 0.00000 0.00070 0.00070 2.62572 R24 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R25 2.62500 0.00072 0.00000 0.00080 0.00081 2.62581 A1 2.06815 0.00000 0.00000 0.00063 0.00065 2.06881 A2 2.09117 -0.00003 0.00000 -0.00045 -0.00047 2.09070 A3 2.09644 0.00003 0.00000 0.00036 0.00035 2.09678 A4 2.06816 0.00000 0.00000 0.00068 0.00070 2.06886 A5 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A6 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A7 2.10367 -0.00013 0.00000 0.00027 0.00026 2.10393 A8 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A9 1.70793 0.00034 0.00000 -0.00034 -0.00031 1.70761 A10 2.02440 0.00000 0.00000 -0.00022 -0.00019 2.02421 A11 1.64025 -0.00002 0.00000 -0.00107 -0.00111 1.63915 A12 1.72888 -0.00001 0.00000 0.00568 0.00569 1.73458 A13 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A14 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92354 A15 1.88503 0.00006 0.00000 0.00082 0.00082 1.88586 A16 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A17 1.90353 -0.00002 0.00000 0.00127 0.00126 1.90480 A18 1.83822 0.00000 0.00000 -0.00004 -0.00004 1.83818 A19 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A20 1.93808 0.00002 0.00000 -0.00107 -0.00106 1.93702 A21 1.90353 -0.00002 0.00000 0.00129 0.00128 1.90481 A22 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A23 1.88500 0.00007 0.00000 0.00082 0.00082 1.88583 A24 1.83823 0.00000 0.00000 -0.00002 -0.00003 1.83821 A25 2.10364 -0.00013 0.00000 0.00020 0.00019 2.10383 A26 2.07909 -0.00001 0.00000 -0.00178 -0.00181 2.07727 A27 1.70798 0.00034 0.00000 -0.00019 -0.00016 1.70782 A28 2.02441 0.00000 0.00000 -0.00025 -0.00022 2.02419 A29 1.64033 -0.00002 0.00000 -0.00095 -0.00099 1.63933 A30 1.72879 -0.00001 0.00000 0.00574 0.00575 1.73454 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A33 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A34 1.91691 0.00009 0.00000 -0.00183 -0.00166 1.91525 A35 1.91691 0.00009 0.00000 -0.00178 -0.00161 1.91530 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86876 -0.00012 0.00000 -0.00126 -0.00125 1.86751 A38 1.54352 -0.00001 0.00000 0.00351 0.00347 1.54699 A39 1.80759 0.00078 0.00000 0.00149 0.00161 1.80920 A40 2.22345 -0.00006 0.00000 -0.00593 -0.00586 2.21759 A41 1.90690 -0.00029 0.00000 0.00033 0.00012 1.90702 A42 2.01376 0.00004 0.00000 0.00362 0.00373 2.01749 A43 1.86877 -0.00012 0.00000 -0.00105 -0.00104 1.86773 A44 1.54354 -0.00001 0.00000 0.00378 0.00374 1.54728 A45 1.80753 0.00078 0.00000 0.00154 0.00166 1.80920 A46 2.22346 -0.00006 0.00000 -0.00609 -0.00602 2.21744 A47 1.90691 -0.00029 0.00000 0.00026 0.00004 1.90695 A48 2.01376 0.00004 0.00000 0.00355 0.00365 2.01741 A49 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 A50 1.86419 0.00037 0.00000 0.00224 0.00142 1.86562 D1 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D2 2.89255 -0.00002 0.00000 0.00242 0.00240 2.89496 D3 -2.89249 0.00002 0.00000 -0.00253 -0.00251 -2.89500 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.58834 0.00023 0.00000 -0.00251 -0.00250 0.58584 D6 -2.97852 -0.00011 0.00000 -0.00745 -0.00743 -2.98595 D7 -1.14602 0.00008 0.00000 -0.00131 -0.00127 -1.14729 D8 -2.80310 0.00020 0.00000 -0.00018 -0.00019 -2.80329 D9 -0.08677 -0.00014 0.00000 -0.00513 -0.00512 -0.09189 D10 1.74573 0.00005 0.00000 0.00102 0.00104 1.74677 D11 -0.58830 -0.00023 0.00000 0.00272 0.00271 -0.58559 D12 2.97852 0.00011 0.00000 0.00730 0.00728 2.98580 D13 1.14595 -0.00008 0.00000 0.00130 0.00127 1.14722 D14 2.80313 -0.00020 0.00000 0.00032 0.00033 2.80346 D15 0.08677 0.00014 0.00000 0.00490 0.00490 0.09167 D16 -1.74580 -0.00005 0.00000 -0.00109 -0.00112 -1.74692 D17 0.55733 0.00022 0.00000 -0.00269 -0.00270 0.55464 D18 2.73534 0.00020 0.00000 -0.00480 -0.00480 2.73054 D19 -1.54759 0.00020 0.00000 -0.00511 -0.00511 -1.55269 D20 -2.99679 -0.00011 0.00000 -0.00749 -0.00750 -3.00429 D21 -0.81878 -0.00014 0.00000 -0.00961 -0.00961 -0.82839 D22 1.18148 -0.00013 0.00000 -0.00992 -0.00992 1.17156 D23 -1.21495 -0.00014 0.00000 -0.00168 -0.00169 -1.21664 D24 0.96306 -0.00016 0.00000 -0.00379 -0.00380 0.95926 D25 2.96332 -0.00016 0.00000 -0.00410 -0.00411 2.95921 D26 -0.99300 0.00011 0.00000 0.00012 0.00016 -0.99284 D27 3.04150 0.00020 0.00000 0.00541 0.00539 3.04689 D28 1.02121 0.00009 0.00000 0.00065 0.00051 1.02172 D29 1.12894 0.00003 0.00000 0.00012 0.00015 1.12909 D30 -1.11974 0.00012 0.00000 0.00541 0.00538 -1.11436 D31 -3.14002 0.00001 0.00000 0.00064 0.00049 -3.13953 D32 -3.11006 0.00003 0.00000 0.00057 0.00063 -3.10943 D33 0.92444 0.00012 0.00000 0.00586 0.00586 0.93030 D34 -1.09584 0.00001 0.00000 0.00110 0.00097 -1.09487 D35 0.00016 0.00000 0.00000 0.00015 0.00015 0.00031 D36 2.17098 -0.00007 0.00000 -0.00216 -0.00216 2.16882 D37 -2.09411 -0.00007 0.00000 -0.00204 -0.00203 -2.09614 D38 -2.17063 0.00007 0.00000 0.00243 0.00243 -2.16820 D39 0.00019 0.00000 0.00000 0.00012 0.00012 0.00030 D40 2.01829 0.00000 0.00000 0.00024 0.00024 2.01853 D41 2.09446 0.00007 0.00000 0.00233 0.00233 2.09679 D42 -2.01790 0.00000 0.00000 0.00002 0.00002 -2.01789 D43 0.00019 0.00000 0.00000 0.00014 0.00014 0.00034 D44 -0.55758 -0.00022 0.00000 0.00241 0.00242 -0.55516 D45 2.99657 0.00012 0.00000 0.00757 0.00758 3.00415 D46 1.21480 0.00014 0.00000 0.00164 0.00165 1.21645 D47 -2.73560 -0.00020 0.00000 0.00455 0.00455 -2.73105 D48 0.81855 0.00014 0.00000 0.00971 0.00971 0.82826 D49 -0.96322 0.00016 0.00000 0.00378 0.00379 -0.95943 D50 1.54732 -0.00020 0.00000 0.00485 0.00484 1.55216 D51 -1.18172 0.00014 0.00000 0.01000 0.01001 -1.17171 D52 -2.96349 0.00016 0.00000 0.00408 0.00408 -2.95941 D53 0.99290 -0.00011 0.00000 -0.00024 -0.00028 0.99261 D54 -3.04159 -0.00020 0.00000 -0.00556 -0.00554 -3.04713 D55 -1.02131 -0.00009 0.00000 -0.00080 -0.00066 -1.02197 D56 -1.12904 -0.00003 0.00000 -0.00022 -0.00025 -1.12929 D57 1.11966 -0.00012 0.00000 -0.00554 -0.00551 1.11415 D58 3.13994 -0.00001 0.00000 -0.00078 -0.00063 3.13932 D59 3.10995 -0.00003 0.00000 -0.00067 -0.00073 3.10922 D60 -0.92454 -0.00012 0.00000 -0.00599 -0.00599 -0.93052 D61 1.09574 -0.00001 0.00000 -0.00123 -0.00110 1.09464 D62 -2.16408 0.00022 0.00000 0.06468 0.06477 -2.09931 D63 2.00427 0.00016 0.00000 0.06497 0.06487 2.06914 D64 -0.08211 0.00009 0.00000 0.06724 0.06723 -0.01488 D65 2.16408 -0.00022 0.00000 -0.06456 -0.06465 2.09943 D66 -2.00427 -0.00016 0.00000 -0.06482 -0.06472 -2.06899 D67 0.08211 -0.00009 0.00000 -0.06711 -0.06710 0.01500 D68 0.00007 0.00000 0.00000 0.00007 0.00007 0.00014 D69 -1.77094 0.00013 0.00000 -0.00127 -0.00126 -1.77220 D70 1.94684 0.00071 0.00000 0.00145 0.00150 1.94834 D71 1.77105 -0.00014 0.00000 0.00094 0.00093 1.77197 D72 0.00004 0.00000 0.00000 -0.00040 -0.00040 -0.00036 D73 -2.56537 0.00058 0.00000 0.00232 0.00236 -2.56301 D74 -1.94677 -0.00071 0.00000 -0.00118 -0.00123 -1.94799 D75 2.56541 -0.00058 0.00000 -0.00252 -0.00255 2.56286 D76 0.00000 0.00000 0.00000 0.00021 0.00021 0.00021 D77 -1.93561 -0.00019 0.00000 -0.04156 -0.04154 -1.97715 D78 0.05131 -0.00006 0.00000 -0.04213 -0.04214 0.00917 D79 2.69325 -0.00058 0.00000 -0.04732 -0.04737 2.64588 D80 1.93558 0.00018 0.00000 0.04148 0.04146 1.97704 D81 -0.05131 0.00006 0.00000 0.04181 0.04181 -0.00950 D82 -2.69329 0.00058 0.00000 0.04756 0.04761 -2.64568 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178962 0.001800 NO RMS Displacement 0.023922 0.001200 NO Predicted change in Energy=-9.475271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728952 -0.705417 1.518027 2 6 0 0.729260 0.706073 1.517727 3 6 0 1.079593 1.366565 0.353931 4 6 0 2.114595 0.778731 -0.583280 5 6 0 2.114398 -0.779494 -0.582815 6 6 0 1.078943 -1.366506 0.354435 7 1 0 0.244494 -1.245389 2.328151 8 1 0 0.245044 1.246590 2.327635 9 1 0 0.942594 2.445294 0.297050 10 1 0 1.973381 1.171756 -1.599100 11 1 0 1.973394 -1.173075 -1.598447 12 1 0 0.941602 -2.445218 0.298043 13 1 0 3.103083 -1.139753 -0.266491 14 1 0 3.103487 1.138916 -0.267504 15 6 0 -2.517612 0.000198 0.222889 16 6 0 -0.708476 0.691057 -0.942071 17 6 0 -0.708469 -0.691255 -0.941759 18 1 0 -3.540085 0.000227 -0.185107 19 1 0 -0.351909 1.342217 -1.727580 20 1 0 -0.352133 -1.342640 -1.727199 21 1 0 -2.548470 0.000386 1.319510 22 8 0 -1.815436 1.149628 -0.238528 23 8 0 -1.815638 -1.149453 -0.238197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402328 1.383259 0.000000 4 C 2.922019 2.517670 1.514973 0.000000 5 C 2.517634 2.921950 2.560056 1.558226 0.000000 6 C 1.383285 2.402313 2.733071 2.560064 1.514988 7 H 1.087461 2.167946 3.378941 4.008837 3.491035 8 H 2.167940 1.087463 2.146247 3.491066 4.008768 9 H 3.385766 2.135522 1.088880 2.219459 3.542111 10 H 3.845629 3.388113 2.156650 1.098317 2.204563 11 H 3.388177 3.845725 3.325722 2.204552 1.098315 12 H 2.135530 3.385757 3.814690 3.542103 2.219459 13 H 3.001608 3.496504 3.280407 2.181295 1.098793 14 H 3.496870 3.001892 2.129355 1.098796 2.181288 15 C 3.565873 3.566096 3.850196 4.765854 4.765773 16 C 3.173077 2.849196 2.309355 2.847130 3.203155 17 C 2.849022 3.173115 3.018377 3.202976 2.846964 18 H 4.650083 4.650287 4.847562 5.721889 5.721828 19 H 3.986857 3.479313 2.526356 2.776793 3.448886 20 H 3.479410 3.987001 3.704151 3.448698 2.776783 21 H 3.358432 3.358690 3.995201 5.096137 5.096017 22 O 3.605633 3.123564 2.962982 3.962520 4.391315 23 O 3.123528 3.605933 3.881150 4.391322 3.962425 6 7 8 9 10 6 C 0.000000 7 H 2.146283 0.000000 8 H 3.378931 2.491980 0.000000 9 H 3.814669 4.270113 2.459013 0.000000 10 H 3.325521 4.924931 4.290920 2.505954 0.000000 11 H 2.156665 4.290978 4.925047 4.212843 2.344830 12 H 1.088881 2.459042 4.270115 4.890512 4.212626 13 H 2.129345 3.861976 4.537898 4.223489 2.897438 14 H 3.280659 4.538302 3.862258 2.587432 1.746816 15 C 3.849726 3.689559 3.689948 4.237572 4.986101 16 C 3.018171 3.918205 3.450912 2.709022 2.802698 17 C 2.308879 3.450727 3.918337 3.754809 3.330949 18 H 4.847111 4.710739 4.711103 5.128863 5.811210 19 H 3.703957 4.847717 4.100032 2.644171 2.335067 20 H 2.526213 4.100157 4.847929 4.485794 3.427332 21 H 3.994733 3.220242 3.220723 4.382981 5.507951 22 O 3.880717 4.070290 3.292441 3.093917 4.025765 23 O 2.962587 3.292338 4.070740 4.562514 4.647228 11 12 13 14 15 11 H 0.000000 12 H 2.505916 0.000000 13 H 1.746830 2.587458 0.000000 14 H 2.897209 4.223696 2.278670 0.000000 15 C 4.986277 4.236964 5.755970 5.756206 0.000000 16 C 3.331402 3.754578 4.282085 3.897009 2.259953 17 C 2.802815 2.708547 3.896802 4.281956 2.259980 18 H 5.811421 5.128270 6.740761 6.740953 1.100869 19 H 3.427885 4.485641 4.497991 3.756715 3.208678 20 H 2.335252 2.644056 3.756774 4.497792 3.208638 21 H 5.508061 4.382348 5.979579 5.979923 1.097055 22 O 4.647533 4.562027 5.425300 4.919020 1.423778 23 O 4.025866 3.093369 4.918812 5.425429 1.423750 16 17 18 19 20 16 C 0.000000 17 C 1.382311 0.000000 18 H 3.011353 3.011432 0.000000 19 H 1.080821 2.208994 3.787430 0.000000 20 H 2.208920 1.080830 3.787397 2.684857 0.000000 21 H 2.996223 2.996216 1.801991 3.988753 3.988741 22 O 1.389469 2.260257 2.073255 2.096731 3.250969 23 O 2.260248 1.389521 2.073234 3.251028 2.096734 21 22 23 21 H 0.000000 22 O 2.070163 0.000000 23 O 2.070175 2.299081 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 -0.795278 0.705483 1.472331 2 6 0 -0.795525 -0.706007 1.472101 3 6 0 -1.092245 -1.366579 0.293540 4 6 0 -2.083323 -0.778837 -0.690058 5 6 0 -2.083199 0.779389 -0.689677 6 6 0 -1.091710 1.366492 0.293912 7 1 0 -0.348393 1.245520 2.303732 8 1 0 -0.348836 -1.246460 2.303338 9 1 0 -0.952752 -2.445306 0.243048 10 1 0 -1.895787 -1.171914 -1.698334 11 1 0 -1.895907 1.172916 -1.697821 12 1 0 -0.951969 2.445206 0.243795 13 1 0 -3.085328 1.139631 -0.418921 14 1 0 -3.085609 -1.139039 -0.419817 15 6 0 2.507143 -0.000090 0.327065 16 6 0 0.753200 -0.691081 -0.919372 17 6 0 0.753133 0.691231 -0.919143 18 1 0 3.547205 -0.000106 -0.033744 19 1 0 0.432951 -1.342299 -1.720327 20 1 0 0.433069 1.342557 -1.720096 21 1 0 2.487818 -0.000214 1.423950 22 8 0 1.826843 -1.149572 -0.165913 23 8 0 1.826952 1.149509 -0.165711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294185 1.0021269 0.9342771 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 648.8475467691 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 -0.000060 0.002194 0.000022 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) = -500.490276956 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.000114403 -0.000068120 -0.000102778 2 6 0.000113463 0.000065011 -0.000094720 3 6 0.000050186 0.000024422 0.000085394 4 6 -0.000066233 -0.000079898 -0.000035752 5 6 -0.000072132 0.000079672 -0.000036472 6 6 0.000056696 -0.000022045 0.000095426 7 1 -0.000005904 -0.000015975 -0.000026716 8 1 -0.000005265 0.000015926 -0.000026656 9 1 -0.000001287 -0.000012392 -0.000033664 10 1 0.000024627 -0.000015127 0.000009706 11 1 0.000024935 0.000015274 0.000009630 12 1 -0.000003817 0.000013104 -0.000035333 13 1 -0.000041628 0.000015373 0.000016757 14 1 -0.000042255 -0.000015428 0.000016188 15 6 -0.000012220 0.000002437 0.000305980 16 6 -0.000083884 -0.000197889 -0.000082576 17 6 -0.000101734 0.000197835 -0.000093110 18 1 0.000007713 0.000000246 -0.000180964 19 1 0.000046720 0.000072022 0.000103111 20 1 0.000049968 -0.000072850 0.000106511 21 1 -0.000162720 -0.000000099 -0.000376601 22 8 0.000050005 -0.000159600 0.000188256 23 8 0.000060361 0.000158102 0.000188382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376601 RMS 0.000099593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371477 RMS 0.000069715 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 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56189 -0.56181 0.17442 -0.17433 -0.15275 D82 R21 D11 D5 D17 1 0.15272 0.12458 -0.11760 0.11759 0.11188 RFO step: Lambda0=2.233719922D-07 Lambda=-1.56697696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03948468 RMS(Int)= 0.00176492 Iteration 2 RMS(Cart)= 0.00212826 RMS(Int)= 0.00050039 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00050039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61403 -0.00015 0.00000 -0.00020 -0.00028 2.61375 R3 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R4 2.61398 -0.00015 0.00000 0.00019 0.00011 2.61409 R5 2.05501 -0.00001 0.00000 -0.00036 -0.00036 2.05465 R6 2.86288 -0.00005 0.00000 -0.00001 0.00010 2.86299 R7 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R8 4.36405 0.00002 0.00000 -0.00642 -0.00646 4.35759 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07552 -0.00002 0.00000 0.00006 0.00006 2.07558 R11 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R12 2.86291 -0.00005 0.00000 -0.00027 -0.00015 2.86276 R13 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R14 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R15 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R16 4.36315 0.00002 0.00000 0.00037 0.00033 4.36348 R17 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R18 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R19 2.69055 -0.00012 0.00000 -0.00296 -0.00303 2.68752 R20 2.69050 -0.00011 0.00000 -0.00249 -0.00258 2.68792 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04246 -0.00002 0.00000 0.00063 0.00063 2.04308 R23 2.62572 0.00005 0.00000 0.00044 0.00049 2.62621 R24 2.04247 -0.00002 0.00000 0.00048 0.00048 2.04295 R25 2.62581 0.00005 0.00000 -0.00039 -0.00036 2.62545 A1 2.06881 0.00001 0.00000 0.00005 0.00014 2.06894 A2 2.09070 0.00002 0.00000 0.00042 0.00036 2.09107 A3 2.09678 -0.00003 0.00000 0.00030 0.00026 2.09704 A4 2.06886 0.00000 0.00000 -0.00038 -0.00029 2.06857 A5 2.09069 0.00002 0.00000 0.00053 0.00047 2.09116 A6 2.09676 -0.00003 0.00000 0.00049 0.00045 2.09720 A7 2.10393 -0.00002 0.00000 0.00028 0.00025 2.10418 A8 2.07730 0.00002 0.00000 -0.00020 -0.00030 2.07700 A9 1.70761 0.00006 0.00000 -0.00219 -0.00207 1.70554 A10 2.02421 0.00000 0.00000 -0.00102 -0.00087 2.02334 A11 1.63915 -0.00007 0.00000 0.00290 0.00274 1.64188 A12 1.73458 0.00000 0.00000 0.00165 0.00168 1.73626 A13 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A14 1.92354 0.00002 0.00000 -0.00018 -0.00017 1.92338 A15 1.88586 -0.00002 0.00000 -0.00010 -0.00008 1.88577 A16 1.93703 -0.00001 0.00000 -0.00011 -0.00007 1.93696 A17 1.90480 0.00000 0.00000 0.00037 0.00035 1.90515 A18 1.83818 0.00001 0.00000 0.00003 0.00002 1.83820 A19 1.96898 0.00002 0.00000 0.00002 -0.00003 1.96894 A20 1.93702 -0.00001 0.00000 0.00000 0.00004 1.93706 A21 1.90481 0.00000 0.00000 0.00025 0.00024 1.90505 A22 1.92355 0.00002 0.00000 -0.00023 -0.00022 1.92333 A23 1.88583 -0.00003 0.00000 0.00016 0.00018 1.88601 A24 1.83821 0.00001 0.00000 -0.00020 -0.00021 1.83800 A25 2.10383 -0.00002 0.00000 0.00110 0.00106 2.10489 A26 2.07727 0.00002 0.00000 0.00002 -0.00009 2.07719 A27 1.70782 0.00006 0.00000 -0.00377 -0.00365 1.70417 A28 2.02419 0.00000 0.00000 -0.00081 -0.00067 2.02352 A29 1.63933 -0.00007 0.00000 0.00146 0.00129 1.64063 A30 1.73454 0.00000 0.00000 0.00175 0.00178 1.73631 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91551 -0.00001 0.00000 0.00209 0.00272 1.91823 A33 1.91552 -0.00001 0.00000 0.00207 0.00270 1.91822 A34 1.91525 0.00006 0.00000 -0.00177 -0.00106 1.91420 A35 1.91530 0.00006 0.00000 -0.00222 -0.00151 1.91379 A36 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A37 1.86751 0.00000 0.00000 0.00095 0.00097 1.86848 A38 1.54699 -0.00014 0.00000 0.00016 0.00005 1.54705 A39 1.80920 0.00018 0.00000 -0.00676 -0.00623 1.80297 A40 2.21759 0.00009 0.00000 0.00024 0.00048 2.21807 A41 1.90702 -0.00006 0.00000 -0.00100 -0.00189 1.90513 A42 2.01749 -0.00004 0.00000 0.00374 0.00421 2.02170 A43 1.86773 0.00000 0.00000 -0.00076 -0.00073 1.86700 A44 1.54728 -0.00014 0.00000 -0.00213 -0.00224 1.54504 A45 1.80920 0.00017 0.00000 -0.00692 -0.00638 1.80281 A46 2.21744 0.00009 0.00000 0.00146 0.00170 2.21913 A47 1.90695 -0.00005 0.00000 -0.00044 -0.00135 1.90561 A48 2.01741 -0.00004 0.00000 0.00439 0.00486 2.02227 A49 1.86561 0.00010 0.00000 0.00174 -0.00169 1.86392 A50 1.86562 0.00011 0.00000 0.00165 -0.00183 1.86379 D1 -0.00006 0.00000 0.00000 0.00057 0.00057 0.00051 D2 2.89496 -0.00002 0.00000 0.00351 0.00346 2.89842 D3 -2.89500 0.00002 0.00000 -0.00296 -0.00291 -2.89791 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.58584 0.00000 0.00000 -0.00205 -0.00204 0.58379 D6 -2.98595 0.00000 0.00000 -0.00146 -0.00140 -2.98735 D7 -1.14729 0.00004 0.00000 -0.00171 -0.00156 -1.14885 D8 -2.80329 -0.00002 0.00000 0.00151 0.00146 -2.80183 D9 -0.09189 -0.00001 0.00000 0.00209 0.00210 -0.08978 D10 1.74677 0.00003 0.00000 0.00185 0.00194 1.74871 D11 -0.58559 0.00000 0.00000 -0.00003 -0.00004 -0.58563 D12 2.98580 0.00000 0.00000 0.00266 0.00260 2.98840 D13 1.14722 -0.00004 0.00000 0.00211 0.00197 1.14919 D14 2.80346 0.00002 0.00000 -0.00299 -0.00295 2.80051 D15 0.09167 0.00001 0.00000 -0.00030 -0.00031 0.09136 D16 -1.74692 -0.00003 0.00000 -0.00084 -0.00093 -1.74785 D17 0.55464 0.00000 0.00000 0.00119 0.00116 0.55580 D18 2.73054 0.00001 0.00000 0.00092 0.00092 2.73145 D19 -1.55269 0.00001 0.00000 0.00080 0.00080 -1.55189 D20 -3.00429 0.00001 0.00000 -0.00124 -0.00127 -3.00557 D21 -0.82839 0.00002 0.00000 -0.00152 -0.00152 -0.82992 D22 1.17156 0.00002 0.00000 -0.00164 -0.00164 1.16993 D23 -1.21664 -0.00003 0.00000 0.00193 0.00187 -1.21477 D24 0.95926 -0.00002 0.00000 0.00165 0.00162 0.96088 D25 2.95921 -0.00001 0.00000 0.00154 0.00151 2.96072 D26 -0.99284 0.00003 0.00000 -0.00065 -0.00049 -0.99334 D27 3.04689 -0.00001 0.00000 -0.00117 -0.00123 3.04566 D28 1.02172 0.00005 0.00000 -0.00446 -0.00503 1.01669 D29 1.12909 0.00001 0.00000 -0.00013 -0.00003 1.12906 D30 -1.11436 -0.00003 0.00000 -0.00065 -0.00077 -1.11513 D31 -3.13953 0.00003 0.00000 -0.00394 -0.00457 3.13909 D32 -3.10943 0.00000 0.00000 -0.00027 -0.00004 -3.10947 D33 0.93030 -0.00004 0.00000 -0.00079 -0.00078 0.92952 D34 -1.09487 0.00002 0.00000 -0.00407 -0.00457 -1.09944 D35 0.00031 0.00000 0.00000 -0.00244 -0.00243 -0.00212 D36 2.16882 0.00003 0.00000 -0.00273 -0.00272 2.16610 D37 -2.09614 0.00002 0.00000 -0.00283 -0.00280 -2.09895 D38 -2.16820 -0.00003 0.00000 -0.00212 -0.00213 -2.17033 D39 0.00030 0.00000 0.00000 -0.00241 -0.00241 -0.00210 D40 2.01853 0.00000 0.00000 -0.00251 -0.00250 2.01603 D41 2.09679 -0.00002 0.00000 -0.00230 -0.00232 2.09447 D42 -2.01789 0.00000 0.00000 -0.00260 -0.00260 -2.02049 D43 0.00034 0.00000 0.00000 -0.00269 -0.00269 -0.00235 D44 -0.55516 0.00000 0.00000 0.00297 0.00300 -0.55217 D45 3.00415 -0.00001 0.00000 0.00222 0.00225 3.00640 D46 1.21645 0.00003 0.00000 -0.00036 -0.00030 1.21616 D47 -2.73105 -0.00001 0.00000 0.00313 0.00314 -2.72791 D48 0.82826 -0.00002 0.00000 0.00239 0.00239 0.83066 D49 -0.95943 0.00002 0.00000 -0.00019 -0.00016 -0.95959 D50 1.55216 -0.00001 0.00000 0.00341 0.00340 1.55556 D51 -1.17171 -0.00002 0.00000 0.00266 0.00266 -1.16906 D52 -2.95941 0.00002 0.00000 0.00008 0.00011 -2.95930 D53 0.99261 -0.00003 0.00000 0.00235 0.00219 0.99480 D54 -3.04713 0.00001 0.00000 0.00295 0.00301 -3.04412 D55 -1.02197 -0.00005 0.00000 0.00630 0.00688 -1.01508 D56 -1.12929 -0.00001 0.00000 0.00155 0.00144 -1.12785 D57 1.11415 0.00003 0.00000 0.00215 0.00227 1.11642 D58 3.13932 -0.00003 0.00000 0.00550 0.00614 -3.13773 D59 3.10922 0.00000 0.00000 0.00178 0.00155 3.11077 D60 -0.93052 0.00004 0.00000 0.00238 0.00237 -0.92815 D61 1.09464 -0.00002 0.00000 0.00573 0.00624 1.10088 D62 -2.09931 0.00019 0.00000 0.13357 0.13395 -1.96536 D63 2.06914 0.00016 0.00000 0.13420 0.13377 2.20291 D64 -0.01488 0.00010 0.00000 0.13756 0.13747 0.12259 D65 2.09943 -0.00019 0.00000 -0.13461 -0.13499 1.96444 D66 -2.06899 -0.00016 0.00000 -0.13553 -0.13511 -2.20409 D67 0.01500 -0.00011 0.00000 -0.13861 -0.13851 -0.12351 D68 0.00014 0.00000 0.00000 -0.00099 -0.00099 -0.00086 D69 -1.77220 0.00015 0.00000 0.00181 0.00183 -1.77037 D70 1.94834 0.00018 0.00000 -0.00958 -0.00936 1.93898 D71 1.77197 -0.00014 0.00000 0.00013 0.00012 1.77209 D72 -0.00036 0.00000 0.00000 0.00293 0.00293 0.00257 D73 -2.56301 0.00003 0.00000 -0.00846 -0.00826 -2.57126 D74 -1.94799 -0.00018 0.00000 0.00683 0.00661 -1.94139 D75 2.56286 -0.00003 0.00000 0.00963 0.00942 2.57228 D76 0.00021 0.00000 0.00000 -0.00176 -0.00176 -0.00156 D77 -1.97715 -0.00013 0.00000 -0.08227 -0.08211 -2.05926 D78 0.00917 -0.00006 0.00000 -0.08491 -0.08481 -0.07564 D79 2.64588 -0.00005 0.00000 -0.08013 -0.08022 2.56565 D80 1.97704 0.00013 0.00000 0.08326 0.08309 2.06013 D81 -0.00950 0.00007 0.00000 0.08769 0.08759 0.07808 D82 -2.64568 0.00005 0.00000 0.07860 0.07868 -2.56701 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301301 0.001800 NO RMS Displacement 0.039370 0.001200 NO Predicted change in Energy=-9.024157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758662 -0.705713 1.524917 2 6 0 0.757950 0.705584 1.524508 3 6 0 1.093244 1.365904 0.356123 4 6 0 2.116817 0.778686 -0.594025 5 6 0 2.116681 -0.779225 -0.594447 6 6 0 1.095108 -1.366741 0.357476 7 1 0 0.287344 -1.246222 2.342171 8 1 0 0.286114 1.246173 2.341393 9 1 0 0.957028 2.444912 0.301738 10 1 0 1.962894 1.172226 -1.607835 11 1 0 1.960558 -1.172291 -1.608122 12 1 0 0.959040 -2.445778 0.303499 13 1 0 3.109859 -1.139844 -0.293240 14 1 0 3.109288 1.139064 -0.290305 15 6 0 -2.554250 0.001248 0.197116 16 6 0 -0.711841 0.690903 -0.910127 17 6 0 -0.713095 -0.691397 -0.909817 18 1 0 -3.526667 0.001038 -0.323472 19 1 0 -0.367627 1.342363 -1.701333 20 1 0 -0.368330 -1.344715 -1.699158 21 1 0 -2.707911 0.001944 1.282004 22 8 0 -1.802910 1.148084 -0.180812 23 8 0 -1.803362 -1.146764 -0.178932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402004 1.383318 0.000000 4 C 2.921976 2.517945 1.515027 0.000000 5 C 2.518198 2.922461 2.559802 1.557911 0.000000 6 C 1.383138 2.402118 2.732646 2.559708 1.514907 7 H 1.087288 2.167854 3.378915 4.008550 3.491173 8 H 2.167901 1.087275 2.146414 3.490945 4.009036 9 H 3.385551 2.135430 1.088931 2.218966 3.541610 10 H 3.845902 3.388394 2.156602 1.098351 2.204260 11 H 3.387946 3.845264 3.324595 2.204342 1.098368 12 H 2.135378 3.385614 3.814407 3.541634 2.218973 13 H 3.003713 3.498756 3.281339 2.181139 1.098716 14 H 3.496237 3.001707 2.129263 1.098688 2.181193 15 C 3.638439 3.637132 3.897664 4.800957 4.801386 16 C 3.168968 2.843932 2.305937 2.847619 3.203352 17 C 2.845032 3.168828 3.016282 3.204571 2.848649 18 H 4.720178 4.719042 4.865006 5.703231 5.703473 19 H 3.983947 3.475408 2.523455 2.777827 3.449365 20 H 3.474636 3.982996 3.702409 3.450523 2.777669 21 H 3.546395 3.544871 4.143239 5.234579 5.235263 22 O 3.592733 3.108364 2.953549 3.958720 4.387346 23 O 3.108311 3.590713 3.871706 4.387193 3.959099 6 7 8 9 10 6 C 0.000000 7 H 2.146164 0.000000 8 H 3.379011 2.492396 0.000000 9 H 3.814561 4.270400 2.459125 0.000000 10 H 3.325936 4.925333 4.291091 2.505587 0.000000 11 H 2.156477 4.290679 4.924571 4.211746 2.344518 12 H 1.088921 2.458921 4.270404 4.890691 4.213178 13 H 2.129351 3.863068 4.539593 4.223643 2.896439 14 H 3.279573 4.536837 3.861038 2.586113 1.746769 15 C 3.900631 3.772546 3.770336 4.279195 5.003362 16 C 3.017579 3.915133 3.446248 2.707450 2.805829 17 C 2.309052 3.447338 3.914457 3.754147 3.334852 18 H 4.867783 4.817467 4.815513 5.144601 5.758172 19 H 3.703719 4.845584 4.096373 2.642465 2.338593 20 H 2.524259 4.095357 4.844281 4.485692 3.431899 21 H 4.146204 3.413712 3.410953 4.512294 5.615795 22 O 3.874611 4.057993 3.276456 3.087373 4.027190 23 O 2.955884 3.276722 4.055133 4.555319 4.648027 11 12 13 14 15 11 H 0.000000 12 H 2.505814 0.000000 13 H 1.746671 2.586036 0.000000 14 H 2.898031 4.222234 2.278910 0.000000 15 C 5.001957 4.282810 5.798679 5.797229 0.000000 16 C 3.331728 3.755463 4.282240 3.896929 2.257450 17 C 2.804873 2.710355 3.898237 4.283106 2.257191 18 H 5.756446 5.147968 6.733944 6.732911 1.102998 19 H 3.428210 4.486582 4.498554 3.757828 3.191241 20 H 2.337036 2.642894 3.757177 4.499761 3.191507 21 H 5.614826 4.516121 6.134454 6.132292 1.095717 22 O 4.645972 4.558374 5.420568 4.913427 1.422172 23 O 4.026205 3.090476 4.914555 5.419551 1.422385 16 17 18 19 20 16 C 0.000000 17 C 1.382301 0.000000 18 H 2.956911 2.956256 0.000000 19 H 1.081152 2.209531 3.698268 0.000000 20 H 2.210048 1.081085 3.698466 2.687079 0.000000 21 H 3.043748 3.043698 1.802197 4.021686 4.021748 22 O 1.389729 2.258946 2.075428 2.099944 3.252298 23 O 2.259001 1.389328 2.075602 3.251891 2.099901 21 22 23 21 H 0.000000 22 O 2.067002 0.000000 23 O 2.066900 2.294849 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 -0.811456 0.707235 1.469892 2 6 0 -0.809963 -0.704061 1.471337 3 6 0 -1.098017 -1.366064 0.291360 4 6 0 -2.083185 -0.780661 -0.699627 5 6 0 -2.083876 0.777249 -0.702058 6 6 0 -1.101414 1.366580 0.289104 7 1 0 -0.373411 1.249061 2.304600 8 1 0 -0.370801 -1.243332 2.307094 9 1 0 -0.959155 -2.445059 0.243848 10 1 0 -1.888724 -1.175396 -1.705979 11 1 0 -1.887649 1.169120 -1.709204 12 1 0 -0.963886 2.445628 0.239204 13 1 0 -3.088476 1.137662 -0.441181 14 1 0 -3.086788 -1.141240 -0.435279 15 6 0 2.552177 0.000552 0.276236 16 6 0 0.755784 -0.691602 -0.902738 17 6 0 0.756276 0.690699 -0.904166 18 1 0 3.544589 0.000677 -0.205142 19 1 0 0.443764 -1.344270 -1.706204 20 1 0 0.442924 1.342808 -1.707477 21 1 0 2.662433 0.001326 1.366391 22 8 0 1.817135 -1.147209 -0.129883 23 8 0 1.816267 1.147640 -0.130955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399785 0.9975043 0.9284060 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 648.5651483826 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= 1.000000 0.000589 0.000517 -0.000227 Ang= 0.09 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) = -500.490424552 A.U. after 12 cycles NFock= 12 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 0.000112780 -0.000178215 -0.000107670 2 6 0.000103016 0.000196851 -0.000167163 3 6 0.000048397 0.000038874 0.000175078 4 6 -0.000231453 -0.000068624 -0.000068476 5 6 -0.000182200 0.000075543 -0.000064518 6 6 -0.000009515 -0.000061638 0.000109142 7 1 -0.000130452 0.000003762 -0.000060997 8 1 -0.000137948 -0.000004913 -0.000062758 9 1 -0.000047719 -0.000015436 -0.000020012 10 1 -0.000007420 -0.000021402 0.000004943 11 1 -0.000008949 0.000021693 0.000006626 12 1 -0.000024453 0.000009995 -0.000005306 13 1 -0.000008525 -0.000024258 0.000032218 14 1 -0.000003045 0.000023650 0.000034386 15 6 -0.000053524 -0.000029679 0.000167197 16 6 0.000042028 0.000043207 -0.000629352 17 6 0.000204800 -0.000039785 -0.000553354 18 1 0.000222370 -0.000005461 -0.000314544 19 1 0.000206113 -0.000013805 0.000093994 20 1 0.000182529 0.000020849 0.000069657 21 1 0.000088981 0.000004469 -0.000217452 22 8 -0.000124004 0.000482295 0.000791055 23 8 -0.000241807 -0.000457971 0.000787307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791055 RMS 0.000214625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474440 RMS 0.000107081 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 -0.00007 0.00022 0.00190 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 0.35269 0.35273 Eigenvalues --- 0.35973 0.36064 0.37398 0.38794 0.39099 Eigenvalues --- 0.41533 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56176 -0.56174 0.17478 -0.17477 -0.15243 D82 R21 D5 D11 D44 1 0.15227 0.12434 0.11765 -0.11763 -0.11194 RFO step: Lambda0=5.426971067D-09 Lambda=-4.54743855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05919302 RMS(Int)= 0.03299836 Iteration 2 RMS(Cart)= 0.04473137 RMS(Int)= 0.00462907 Iteration 3 RMS(Cart)= 0.00278041 RMS(Int)= 0.00391252 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00391252 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00391252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00020 0.00000 -0.00037 -0.00133 2.66564 R2 2.61375 -0.00014 0.00000 0.00038 -0.00009 2.61367 R3 2.05468 0.00001 0.00000 -0.00097 -0.00097 2.05371 R4 2.61409 -0.00018 0.00000 -0.00279 -0.00324 2.61085 R5 2.05465 0.00001 0.00000 -0.00073 -0.00073 2.05392 R6 2.86299 -0.00011 0.00000 -0.00186 -0.00097 2.86201 R7 2.05778 -0.00001 0.00000 0.00004 0.00004 2.05782 R8 4.35759 -0.00028 0.00000 0.00570 0.00526 4.36285 R9 2.94403 0.00002 0.00000 -0.00048 0.00183 2.94585 R10 2.07558 -0.00001 0.00000 0.00029 0.00029 2.07587 R11 2.07622 0.00001 0.00000 0.00037 0.00037 2.07659 R12 2.86276 -0.00009 0.00000 0.00024 0.00114 2.86390 R13 2.07561 -0.00001 0.00000 0.00007 0.00007 2.07569 R14 2.07627 0.00001 0.00000 -0.00012 -0.00012 2.07615 R15 2.05776 -0.00001 0.00000 0.00023 0.00023 2.05799 R16 4.36348 -0.00028 0.00000 -0.04669 -0.04704 4.31643 R17 2.08436 -0.00005 0.00000 0.00949 0.00949 2.09385 R18 2.07060 -0.00023 0.00000 -0.00724 -0.00724 2.06336 R19 2.68752 0.00009 0.00000 -0.00302 -0.00390 2.68362 R20 2.68792 0.00005 0.00000 -0.00698 -0.00742 2.68050 R21 2.61217 0.00020 0.00000 0.00172 0.00120 2.61338 R22 2.04308 -0.00001 0.00000 0.00072 0.00072 2.04380 R23 2.62621 0.00041 0.00000 0.00369 0.00367 2.62988 R24 2.04295 -0.00001 0.00000 0.00188 0.00188 2.04483 R25 2.62545 0.00047 0.00000 0.01068 0.01122 2.63667 A1 2.06894 0.00001 0.00000 -0.00175 -0.00113 2.06781 A2 2.09107 0.00001 0.00000 -0.00010 -0.00051 2.09056 A3 2.09704 -0.00003 0.00000 0.00057 0.00028 2.09732 A4 2.06857 0.00002 0.00000 0.00155 0.00220 2.07076 A5 2.09116 0.00000 0.00000 -0.00097 -0.00139 2.08977 A6 2.09720 -0.00003 0.00000 -0.00073 -0.00102 2.09618 A7 2.10418 0.00000 0.00000 0.00606 0.00565 2.10982 A8 2.07700 0.00001 0.00000 0.00014 -0.00064 2.07635 A9 1.70554 -0.00004 0.00000 -0.01740 -0.01658 1.68897 A10 2.02334 0.00003 0.00000 0.00069 0.00179 2.02513 A11 1.64188 -0.00005 0.00000 0.00109 -0.00016 1.64172 A12 1.73626 -0.00001 0.00000 0.00050 0.00080 1.73706 A13 1.96894 0.00004 0.00000 -0.00009 -0.00042 1.96852 A14 1.92338 0.00000 0.00000 -0.00114 -0.00104 1.92233 A15 1.88577 -0.00004 0.00000 0.00154 0.00165 1.88742 A16 1.93696 -0.00001 0.00000 0.00022 0.00049 1.93745 A17 1.90515 -0.00001 0.00000 0.00030 0.00022 1.90538 A18 1.83820 0.00002 0.00000 -0.00082 -0.00087 1.83733 A19 1.96894 0.00003 0.00000 -0.00022 -0.00052 1.96843 A20 1.93706 -0.00001 0.00000 -0.00059 -0.00033 1.93672 A21 1.90505 0.00000 0.00000 0.00131 0.00122 1.90628 A22 1.92333 0.00000 0.00000 -0.00109 -0.00100 1.92233 A23 1.88601 -0.00004 0.00000 -0.00009 0.00000 1.88600 A24 1.83800 0.00001 0.00000 0.00080 0.00076 1.83876 A25 2.10489 -0.00001 0.00000 0.00028 -0.00010 2.10480 A26 2.07719 0.00001 0.00000 -0.00170 -0.00239 2.07479 A27 1.70417 -0.00004 0.00000 -0.00545 -0.00464 1.69954 A28 2.02352 0.00004 0.00000 -0.00124 -0.00013 2.02339 A29 1.64063 -0.00005 0.00000 0.01124 0.01000 1.65063 A30 1.73631 0.00000 0.00000 0.00094 0.00122 1.73753 A31 1.92162 0.00022 0.00000 0.00796 0.00765 1.92927 A32 1.91823 -0.00017 0.00000 0.00554 0.01011 1.92835 A33 1.91822 -0.00018 0.00000 0.00561 0.01014 1.92836 A34 1.91420 -0.00014 0.00000 -0.00792 -0.00184 1.91235 A35 1.91379 -0.00014 0.00000 -0.00405 0.00202 1.91581 A36 1.87727 0.00041 0.00000 -0.00756 -0.02921 1.84805 A37 1.86848 0.00001 0.00000 -0.00575 -0.00541 1.86307 A38 1.54705 -0.00002 0.00000 -0.01088 -0.01127 1.53577 A39 1.80297 -0.00020 0.00000 -0.03196 -0.02760 1.77537 A40 2.21807 -0.00001 0.00000 0.00868 0.00993 2.22800 A41 1.90513 0.00006 0.00000 -0.00299 -0.01040 1.89473 A42 2.02170 0.00005 0.00000 0.02106 0.02445 2.04615 A43 1.86700 0.00001 0.00000 0.00775 0.00794 1.87494 A44 1.54504 -0.00001 0.00000 0.00694 0.00641 1.55145 A45 1.80281 -0.00018 0.00000 -0.02927 -0.02466 1.77815 A46 2.21913 -0.00002 0.00000 -0.00100 0.00041 2.21955 A47 1.90561 0.00005 0.00000 -0.00768 -0.01451 1.89110 A48 2.02227 0.00006 0.00000 0.01581 0.01948 2.04175 A49 1.86392 -0.00027 0.00000 -0.01949 -0.04619 1.81773 A50 1.86379 -0.00027 0.00000 -0.01823 -0.04383 1.81996 D1 0.00051 -0.00001 0.00000 -0.00545 -0.00544 -0.00493 D2 2.89842 -0.00005 0.00000 -0.00618 -0.00656 2.89186 D3 -2.89791 0.00005 0.00000 0.00029 0.00067 -2.89724 D4 0.00000 0.00000 0.00000 -0.00044 -0.00045 -0.00045 D5 0.58379 -0.00009 0.00000 0.00265 0.00270 0.58650 D6 -2.98735 0.00001 0.00000 -0.00463 -0.00417 -2.99152 D7 -1.14885 0.00000 0.00000 -0.00735 -0.00625 -1.15510 D8 -2.80183 -0.00013 0.00000 -0.00321 -0.00354 -2.80537 D9 -0.08978 -0.00003 0.00000 -0.01049 -0.01042 -0.10020 D10 1.74871 -0.00005 0.00000 -0.01321 -0.01249 1.73622 D11 -0.58563 0.00009 0.00000 0.01341 0.01339 -0.57224 D12 2.98840 -0.00002 0.00000 -0.00470 -0.00517 2.98323 D13 1.14919 0.00001 0.00000 0.00533 0.00415 1.15334 D14 2.80051 0.00014 0.00000 0.01418 0.01456 2.81507 D15 0.09136 0.00002 0.00000 -0.00393 -0.00400 0.08736 D16 -1.74785 0.00005 0.00000 0.00609 0.00532 -1.74253 D17 0.55580 -0.00008 0.00000 -0.01892 -0.01918 0.53662 D18 2.73145 -0.00007 0.00000 -0.01957 -0.01965 2.71180 D19 -1.55189 -0.00007 0.00000 -0.02029 -0.02032 -1.57221 D20 -3.00557 0.00002 0.00000 -0.00152 -0.00175 -3.00732 D21 -0.82992 0.00004 0.00000 -0.00217 -0.00222 -0.83213 D22 1.16993 0.00003 0.00000 -0.00289 -0.00289 1.16704 D23 -1.21477 -0.00001 0.00000 -0.00028 -0.00061 -1.21538 D24 0.96088 0.00001 0.00000 -0.00093 -0.00107 0.95981 D25 2.96072 0.00000 0.00000 -0.00165 -0.00175 2.95898 D26 -0.99334 0.00000 0.00000 -0.01038 -0.00918 -1.00252 D27 3.04566 0.00002 0.00000 -0.01436 -0.01452 3.03113 D28 1.01669 -0.00002 0.00000 -0.03046 -0.03482 0.98187 D29 1.12906 -0.00002 0.00000 -0.00687 -0.00613 1.12293 D30 -1.11513 0.00000 0.00000 -0.01084 -0.01147 -1.12661 D31 3.13909 -0.00003 0.00000 -0.02694 -0.03177 3.10732 D32 -3.10947 0.00001 0.00000 -0.00583 -0.00419 -3.11367 D33 0.92952 0.00002 0.00000 -0.00981 -0.00954 0.91998 D34 -1.09944 -0.00001 0.00000 -0.02591 -0.02983 -1.12928 D35 -0.00212 0.00000 0.00000 0.01580 0.01578 0.01366 D36 2.16610 0.00002 0.00000 0.01374 0.01382 2.17993 D37 -2.09895 0.00003 0.00000 0.01515 0.01528 -2.08366 D38 -2.17033 -0.00002 0.00000 0.01720 0.01710 -2.15323 D39 -0.00210 0.00000 0.00000 0.01513 0.01514 0.01303 D40 2.01603 0.00001 0.00000 0.01655 0.01660 2.03263 D41 2.09447 -0.00003 0.00000 0.01789 0.01775 2.11222 D42 -2.02049 -0.00001 0.00000 0.01583 0.01578 -2.00470 D43 -0.00235 0.00000 0.00000 0.01724 0.01724 0.01489 D44 -0.55217 0.00008 0.00000 -0.00884 -0.00861 -0.56078 D45 3.00640 -0.00001 0.00000 -0.00165 -0.00140 3.00500 D46 1.21616 0.00000 0.00000 -0.00827 -0.00791 1.20825 D47 -2.72791 0.00007 0.00000 -0.00707 -0.00703 -2.73494 D48 0.83066 -0.00003 0.00000 0.00013 0.00018 0.83084 D49 -0.95959 -0.00001 0.00000 -0.00649 -0.00633 -0.96592 D50 1.55556 0.00007 0.00000 -0.00740 -0.00741 1.54816 D51 -1.16906 -0.00002 0.00000 -0.00021 -0.00020 -1.16925 D52 -2.95930 -0.00001 0.00000 -0.00683 -0.00670 -2.96600 D53 0.99480 -0.00001 0.00000 -0.00053 -0.00175 0.99305 D54 -3.04412 -0.00002 0.00000 0.00260 0.00286 -3.04126 D55 -1.01508 0.00002 0.00000 0.01807 0.02226 -0.99282 D56 -1.12785 0.00002 0.00000 -0.00217 -0.00288 -1.13073 D57 1.11642 0.00000 0.00000 0.00096 0.00173 1.11815 D58 -3.13773 0.00005 0.00000 0.01643 0.02113 -3.11660 D59 3.11077 0.00000 0.00000 -0.00357 -0.00522 3.10555 D60 -0.92815 -0.00002 0.00000 -0.00044 -0.00061 -0.92876 D61 1.10088 0.00002 0.00000 0.01503 0.01879 1.11968 D62 -1.96536 0.00022 0.00000 0.37824 0.38101 -1.58434 D63 2.20291 0.00014 0.00000 0.36991 0.36617 2.56908 D64 0.12259 0.00015 0.00000 0.38366 0.38146 0.50404 D65 1.96444 -0.00021 0.00000 -0.37002 -0.37284 1.59160 D66 -2.20409 -0.00013 0.00000 -0.35918 -0.35542 -2.55951 D67 -0.12351 -0.00014 0.00000 -0.37540 -0.37326 -0.49677 D68 -0.00086 0.00000 0.00000 0.00635 0.00636 0.00550 D69 -1.77037 0.00001 0.00000 -0.00893 -0.00911 -1.77948 D70 1.93898 -0.00018 0.00000 -0.02720 -0.02483 1.91414 D71 1.77209 -0.00003 0.00000 -0.00894 -0.00872 1.76338 D72 0.00257 -0.00002 0.00000 -0.02422 -0.02418 -0.02161 D73 -2.57126 -0.00021 0.00000 -0.04250 -0.03991 -2.61117 D74 -1.94139 0.00020 0.00000 0.04751 0.04528 -1.89611 D75 2.57228 0.00021 0.00000 0.03222 0.02981 2.60209 D76 -0.00156 0.00002 0.00000 0.01395 0.01409 0.01253 D77 -2.05926 -0.00002 0.00000 -0.22437 -0.22077 -2.28002 D78 -0.07564 -0.00008 0.00000 -0.24756 -0.24372 -0.31935 D79 2.56565 0.00009 0.00000 -0.20160 -0.19991 2.36575 D80 2.06013 0.00000 0.00000 0.21713 0.21384 2.27397 D81 0.07808 0.00006 0.00000 0.22560 0.22205 0.30013 D82 -2.56701 -0.00009 0.00000 0.21465 0.21362 -2.35338 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.687941 0.001800 NO RMS Displacement 0.101017 0.001200 NO Predicted change in Energy=-4.874595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820398 -0.702634 1.539366 2 6 0 0.826085 0.707948 1.539317 3 6 0 1.131210 1.369020 0.365132 4 6 0 2.111294 0.778763 -0.627228 5 6 0 2.110252 -0.780108 -0.622517 6 6 0 1.115200 -1.363334 0.360590 7 1 0 0.368934 -1.240562 2.368762 8 1 0 0.378352 1.248876 2.368931 9 1 0 0.993004 2.448055 0.316187 10 1 0 1.911623 1.169659 -1.634225 11 1 0 1.923146 -1.176056 -1.629846 12 1 0 0.975711 -2.442376 0.313414 13 1 0 3.111035 -1.141653 -0.349107 14 1 0 3.117033 1.139712 -0.370801 15 6 0 -2.609168 -0.005676 0.130184 16 6 0 -0.730280 0.691220 -0.820467 17 6 0 -0.721663 -0.691691 -0.819328 18 1 0 -3.384180 -0.003111 -0.661684 19 1 0 -0.417409 1.353245 -1.616424 20 1 0 -0.415761 -1.344244 -1.626478 21 1 0 -3.071954 -0.007214 1.119143 22 8 0 -1.764100 1.128431 0.002222 23 8 0 -1.764171 -1.136832 -0.005824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410594 0.000000 3 C 2.401495 1.381603 0.000000 4 C 2.924906 2.520058 1.514512 0.000000 5 C 2.518623 2.921801 2.559829 1.558879 0.000000 6 C 1.383092 2.400665 2.732404 2.560579 1.515513 7 H 1.086777 2.166486 3.377205 4.011165 3.491698 8 H 2.166097 1.086889 2.143931 3.493002 4.008119 9 H 3.384199 2.133514 1.088951 2.219717 3.542661 10 H 3.842907 3.385697 2.155509 1.098505 2.205584 11 H 3.388817 3.846636 3.329341 2.204985 1.098405 12 H 2.133959 3.383751 3.814917 3.542610 2.219523 13 H 3.001014 3.494019 3.276175 2.182850 1.098652 14 H 3.509630 3.013870 2.130181 1.098886 2.182356 15 C 3.772726 3.780989 3.991919 4.844767 4.841407 16 C 3.149006 2.826859 2.308723 2.849481 3.205091 17 C 2.818068 3.149242 3.013738 3.197621 2.840122 18 H 4.797128 4.803785 4.829684 5.550923 5.549238 19 H 3.964569 3.452736 2.514962 2.775405 3.453710 20 H 3.458659 3.971894 3.704246 3.448430 2.776136 21 H 3.976255 3.985312 4.486551 5.525724 5.521413 22 O 3.520687 3.041139 2.927868 3.941719 4.363877 23 O 3.042390 3.535549 3.847095 4.367479 3.939380 6 7 8 9 10 6 C 0.000000 7 H 2.145865 0.000000 8 H 3.376391 2.489456 0.000000 9 H 3.813606 4.267133 2.455521 0.000000 10 H 3.321089 4.920667 4.287477 2.506445 0.000000 11 H 2.156313 4.290524 4.925130 4.217392 2.345748 12 H 1.089043 2.457028 4.267005 4.890462 4.209041 13 H 2.129829 3.862087 4.535408 4.220744 2.903840 14 H 3.287477 4.552247 3.875361 2.587511 1.746468 15 C 3.970797 3.924954 3.938421 4.362458 4.993206 16 C 3.003645 3.887317 3.422324 2.710749 2.805487 17 C 2.284157 3.413881 3.891122 3.753330 3.326090 18 H 4.810371 4.980036 4.990866 5.111183 5.510604 19 H 3.692867 4.819531 4.065364 2.631133 2.336324 20 H 2.508515 4.072891 4.828891 4.487773 3.425856 21 H 4.466175 3.862953 3.878704 4.816323 5.813958 22 O 3.824615 3.970198 3.194670 3.072719 4.023754 23 O 2.911415 3.193674 3.990172 4.533997 4.634982 11 12 13 14 15 11 H 0.000000 12 H 2.505485 0.000000 13 H 1.747157 2.586585 0.000000 14 H 2.893673 4.229037 2.281476 0.000000 15 C 5.000936 4.338483 5.851571 5.861081 0.000000 16 C 3.344022 3.743730 4.282208 3.899379 2.218022 17 C 2.808302 2.688695 3.887563 4.276774 2.221455 18 H 5.520946 5.090136 6.601652 6.607301 1.108019 19 H 3.446119 4.480155 4.503390 3.753591 3.114661 20 H 2.344949 2.627788 3.756463 4.497488 3.112661 21 H 5.820150 4.791952 6.455391 6.468302 1.091885 22 O 4.644361 4.511548 5.389217 4.895378 1.420110 23 O 4.029304 3.051772 4.887280 5.398334 1.418461 16 17 18 19 20 16 C 0.000000 17 C 1.382939 0.000000 18 H 2.747817 2.754631 0.000000 19 H 1.081532 2.215783 3.398965 0.000000 20 H 2.211717 1.082078 3.397201 2.697508 0.000000 21 H 3.119829 3.122507 1.807995 4.047318 4.047399 22 O 1.391673 2.252657 2.084663 2.117577 3.253430 23 O 2.252632 1.395265 2.083244 3.257036 2.118431 21 22 23 21 H 0.000000 22 O 2.060991 0.000000 23 O 2.062009 2.265278 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 -0.830340 0.694077 1.467974 2 6 0 -0.840631 -0.716440 1.457445 3 6 0 -1.122673 -1.367908 0.272173 4 6 0 -2.079327 -0.767099 -0.736583 5 6 0 -2.073297 0.791684 -0.720403 6 6 0 -1.097648 1.364336 0.288041 7 1 0 -0.395005 1.224412 2.310775 8 1 0 -0.412552 -1.264916 2.292460 9 1 0 -0.986973 -2.447025 0.218275 10 1 0 -1.859395 -1.151343 -1.741918 11 1 0 -1.863349 1.194304 -1.720559 12 1 0 -0.953658 2.443209 0.251788 13 1 0 -3.078525 1.154653 -0.465835 14 1 0 -3.091505 -1.126460 -0.504406 15 6 0 2.626350 -0.004345 0.127466 16 6 0 0.766006 -0.687877 -0.868289 17 6 0 0.761882 0.695011 -0.857179 18 1 0 3.418146 -0.003804 -0.647625 19 1 0 0.468109 -1.343021 -1.675602 20 1 0 0.475485 1.354459 -1.665879 21 1 0 3.067834 -0.011583 1.126091 22 8 0 1.780521 -1.134594 -0.026886 23 8 0 1.788161 1.130655 -0.018293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698784 0.9967787 0.9246103 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 649.6538219195 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= 0.999989 -0.004183 0.000927 0.001663 Ang= -0.53 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) = -500.489917371 A.U. after 14 cycles NFock= 14 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 0.000181469 -0.000211924 0.000089537 2 6 0.000299634 0.000066023 0.000629701 3 6 -0.000294749 0.000326276 -0.000512151 4 6 0.000014941 -0.000479949 0.000002086 5 6 -0.000411454 0.000416734 -0.000007370 6 6 0.000180516 -0.000133412 0.000010348 7 1 -0.000171851 0.000015235 -0.000048686 8 1 -0.000104349 -0.000004156 -0.000031726 9 1 0.000218535 0.000004976 -0.000033893 10 1 -0.000042605 -0.000125347 0.000103269 11 1 -0.000015281 0.000120813 0.000082053 12 1 0.000016529 0.000040756 -0.000143925 13 1 -0.000083430 0.000019415 0.000097416 14 1 -0.000131380 -0.000008048 0.000078020 15 6 0.001610917 0.000296838 0.003315376 16 6 0.003588462 0.001547451 -0.000296480 17 6 0.001714270 -0.001601041 -0.000792333 18 1 0.002276780 0.000105758 0.000297576 19 1 -0.000128926 -0.000018059 -0.000148308 20 1 0.000047303 -0.000064017 0.000039268 21 1 0.000710148 -0.000142658 0.000682423 22 8 -0.005455309 0.001853848 -0.001756049 23 8 -0.004020169 -0.002025511 -0.001656149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005455309 RMS 0.001219616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002798473 RMS 0.000565828 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 0.00022 0.00188 0.00290 0.00412 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02529 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07202 0.07502 Eigenvalues --- 0.07548 0.07930 0.08523 0.09186 0.09356 Eigenvalues --- 0.09512 0.09997 0.10655 0.10954 0.11803 Eigenvalues --- 0.11869 0.12543 0.14557 0.18547 0.18960 Eigenvalues --- 0.22669 0.25194 0.25516 0.25888 0.28328 Eigenvalues --- 0.28656 0.29879 0.30408 0.31509 0.31777 Eigenvalues --- 0.31910 0.32732 0.33952 0.35263 0.35270 Eigenvalues --- 0.35972 0.36063 0.36913 0.38791 0.39041 Eigenvalues --- 0.41432 0.41519 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 0.56257 0.56117 -0.17517 0.17463 -0.15584 D79 R21 D11 D5 D44 1 0.15483 -0.12352 0.11776 -0.11773 0.11201 RFO step: Lambda0=1.015895667D-05 Lambda=-1.74560382D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05534254 RMS(Int)= 0.00370178 Iteration 2 RMS(Cart)= 0.00444999 RMS(Int)= 0.00123004 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00123003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66564 0.00053 0.00000 0.00268 0.00233 2.66796 R2 2.61367 0.00026 0.00000 -0.00042 -0.00060 2.61307 R3 2.05371 0.00003 0.00000 0.00056 0.00056 2.05427 R4 2.61085 0.00062 0.00000 0.00218 0.00202 2.61287 R5 2.05392 0.00002 0.00000 0.00037 0.00037 2.05429 R6 2.86201 -0.00013 0.00000 -0.00032 -0.00004 2.86197 R7 2.05782 -0.00002 0.00000 -0.00010 -0.00010 2.05772 R8 4.36285 -0.00020 0.00000 -0.00530 -0.00544 4.35742 R9 2.94585 -0.00024 0.00000 -0.00343 -0.00269 2.94316 R10 2.07587 -0.00013 0.00000 -0.00035 -0.00035 2.07552 R11 2.07659 -0.00010 0.00000 -0.00031 -0.00031 2.07629 R12 2.86390 -0.00027 0.00000 -0.00208 -0.00178 2.86212 R13 2.07569 -0.00012 0.00000 -0.00031 -0.00031 2.07537 R14 2.07615 -0.00006 0.00000 0.00015 0.00015 2.07630 R15 2.05799 -0.00004 0.00000 -0.00029 -0.00029 2.05770 R16 4.31643 -0.00023 0.00000 0.03110 0.03101 4.34744 R17 2.09385 -0.00180 0.00000 -0.00760 -0.00760 2.08625 R18 2.06336 0.00032 0.00000 0.00360 0.00360 2.06697 R19 2.68362 -0.00065 0.00000 0.00112 0.00087 2.68449 R20 2.68050 -0.00021 0.00000 0.00460 0.00454 2.68504 R21 2.61338 0.00207 0.00000 0.00148 0.00129 2.61467 R22 2.04380 0.00006 0.00000 -0.00039 -0.00039 2.04341 R23 2.62988 0.00280 0.00000 0.00443 0.00438 2.63426 R24 2.04483 0.00002 0.00000 -0.00122 -0.00122 2.04361 R25 2.63667 0.00199 0.00000 -0.00238 -0.00220 2.63447 A1 2.06781 0.00008 0.00000 0.00081 0.00101 2.06882 A2 2.09056 -0.00003 0.00000 -0.00035 -0.00048 2.09008 A3 2.09732 -0.00004 0.00000 -0.00042 -0.00051 2.09680 A4 2.07076 -0.00006 0.00000 -0.00159 -0.00137 2.06939 A5 2.08977 0.00004 0.00000 0.00047 0.00033 2.09010 A6 2.09618 0.00001 0.00000 0.00027 0.00017 2.09635 A7 2.10982 -0.00029 0.00000 -0.00274 -0.00286 2.10697 A8 2.07635 0.00013 0.00000 0.00167 0.00140 2.07775 A9 1.68897 0.00018 0.00000 0.00828 0.00855 1.69751 A10 2.02513 0.00013 0.00000 -0.00210 -0.00174 2.02339 A11 1.64172 -0.00013 0.00000 -0.00029 -0.00071 1.64102 A12 1.73706 0.00000 0.00000 -0.00041 -0.00032 1.73674 A13 1.96852 0.00021 0.00000 0.00108 0.00097 1.96949 A14 1.92233 -0.00004 0.00000 0.00010 0.00014 1.92247 A15 1.88742 -0.00013 0.00000 -0.00131 -0.00127 1.88614 A16 1.93745 -0.00008 0.00000 -0.00080 -0.00071 1.93674 A17 1.90538 -0.00005 0.00000 0.00020 0.00018 1.90556 A18 1.83733 0.00008 0.00000 0.00067 0.00066 1.83799 A19 1.96843 0.00031 0.00000 0.00126 0.00117 1.96960 A20 1.93672 -0.00011 0.00000 -0.00031 -0.00023 1.93650 A21 1.90628 -0.00010 0.00000 -0.00074 -0.00078 1.90550 A22 1.92233 -0.00005 0.00000 0.00091 0.00093 1.92326 A23 1.88600 -0.00016 0.00000 -0.00107 -0.00104 1.88496 A24 1.83876 0.00009 0.00000 -0.00019 -0.00020 1.83856 A25 2.10480 -0.00023 0.00000 0.00019 0.00007 2.10486 A26 2.07479 0.00012 0.00000 0.00293 0.00269 2.07749 A27 1.69954 0.00021 0.00000 0.00023 0.00052 1.70006 A28 2.02339 0.00012 0.00000 -0.00018 0.00016 2.02355 A29 1.65063 -0.00013 0.00000 -0.00522 -0.00563 1.64500 A30 1.73753 -0.00012 0.00000 -0.00213 -0.00206 1.73548 A31 1.92927 0.00121 0.00000 0.00294 0.00278 1.93205 A32 1.92835 -0.00171 0.00000 -0.01599 -0.01432 1.91402 A33 1.92836 -0.00160 0.00000 -0.01544 -0.01379 1.91457 A34 1.91235 -0.00005 0.00000 0.00094 0.00257 1.91492 A35 1.91581 -0.00020 0.00000 -0.00312 -0.00153 1.91428 A36 1.84805 0.00238 0.00000 0.03171 0.02501 1.87306 A37 1.86307 -0.00008 0.00000 0.00403 0.00415 1.86722 A38 1.53577 0.00034 0.00000 0.00850 0.00834 1.54411 A39 1.77537 0.00038 0.00000 0.01197 0.01326 1.78863 A40 2.22800 -0.00024 0.00000 -0.00653 -0.00611 2.22189 A41 1.89473 -0.00020 0.00000 0.00901 0.00664 1.90137 A42 2.04615 0.00013 0.00000 -0.01560 -0.01446 2.03169 A43 1.87494 -0.00016 0.00000 -0.00578 -0.00573 1.86921 A44 1.55145 0.00028 0.00000 -0.00354 -0.00377 1.54768 A45 1.77815 0.00012 0.00000 0.00661 0.00809 1.78623 A46 2.21955 -0.00020 0.00000 0.00017 0.00067 2.22022 A47 1.89110 0.00003 0.00000 0.01257 0.01042 1.90152 A48 2.04175 0.00004 0.00000 -0.01168 -0.01053 2.03122 A49 1.81773 -0.00057 0.00000 0.03910 0.03050 1.84823 A50 1.81996 -0.00052 0.00000 0.03615 0.02806 1.84801 D1 -0.00493 0.00005 0.00000 0.00521 0.00521 0.00028 D2 2.89186 0.00002 0.00000 0.00139 0.00127 2.89313 D3 -2.89724 0.00004 0.00000 0.00506 0.00519 -2.89206 D4 -0.00045 0.00001 0.00000 0.00125 0.00125 0.00080 D5 0.58650 -0.00014 0.00000 -0.00451 -0.00449 0.58201 D6 -2.99152 -0.00008 0.00000 0.00303 0.00318 -2.98833 D7 -1.15510 -0.00006 0.00000 0.00150 0.00184 -1.15325 D8 -2.80537 -0.00013 0.00000 -0.00435 -0.00446 -2.80983 D9 -0.10020 -0.00007 0.00000 0.00318 0.00321 -0.09699 D10 1.73622 -0.00005 0.00000 0.00165 0.00187 1.73809 D11 -0.57224 0.00006 0.00000 -0.00587 -0.00589 -0.57813 D12 2.98323 0.00010 0.00000 0.00333 0.00318 2.98640 D13 1.15334 -0.00004 0.00000 -0.00164 -0.00202 1.15131 D14 2.81507 0.00009 0.00000 -0.00207 -0.00196 2.81312 D15 0.08736 0.00014 0.00000 0.00713 0.00711 0.09446 D16 -1.74253 -0.00001 0.00000 0.00216 0.00191 -1.74062 D17 0.53662 -0.00001 0.00000 0.00658 0.00650 0.54312 D18 2.71180 0.00001 0.00000 0.00641 0.00638 2.71819 D19 -1.57221 0.00001 0.00000 0.00654 0.00653 -1.56568 D20 -3.00732 -0.00005 0.00000 -0.00150 -0.00158 -3.00889 D21 -0.83213 -0.00003 0.00000 -0.00168 -0.00169 -0.83382 D22 1.16704 -0.00003 0.00000 -0.00154 -0.00154 1.16549 D23 -1.21538 -0.00009 0.00000 -0.00250 -0.00262 -1.21799 D24 0.95981 -0.00007 0.00000 -0.00267 -0.00273 0.95708 D25 2.95898 -0.00007 0.00000 -0.00254 -0.00258 2.95639 D26 -1.00252 0.00008 0.00000 0.00363 0.00402 -0.99850 D27 3.03113 0.00023 0.00000 0.00673 0.00664 3.03777 D28 0.98187 -0.00001 0.00000 0.02004 0.01860 1.00047 D29 1.12293 -0.00021 0.00000 0.00208 0.00233 1.12526 D30 -1.12661 -0.00006 0.00000 0.00518 0.00495 -1.12166 D31 3.10732 -0.00030 0.00000 0.01849 0.01691 3.12423 D32 -3.11367 -0.00010 0.00000 -0.00022 0.00033 -3.11334 D33 0.91998 0.00004 0.00000 0.00288 0.00295 0.92293 D34 -1.12928 -0.00019 0.00000 0.01620 0.01491 -1.11437 D35 0.01366 -0.00002 0.00000 -0.00542 -0.00542 0.00824 D36 2.17993 0.00006 0.00000 -0.00352 -0.00349 2.17644 D37 -2.08366 0.00005 0.00000 -0.00437 -0.00432 -2.08799 D38 -2.15323 -0.00007 0.00000 -0.00575 -0.00578 -2.15901 D39 0.01303 0.00002 0.00000 -0.00385 -0.00385 0.00918 D40 2.03263 0.00001 0.00000 -0.00470 -0.00468 2.02794 D41 2.11222 -0.00009 0.00000 -0.00623 -0.00628 2.10594 D42 -2.00470 0.00000 0.00000 -0.00434 -0.00435 -2.00905 D43 0.01489 -0.00001 0.00000 -0.00518 -0.00518 0.00971 D44 -0.56078 0.00005 0.00000 0.00446 0.00453 -0.55625 D45 3.00500 -0.00001 0.00000 -0.00360 -0.00352 3.00148 D46 1.20825 0.00017 0.00000 0.00154 0.00168 1.20992 D47 -2.73494 0.00000 0.00000 0.00325 0.00326 -2.73169 D48 0.83084 -0.00006 0.00000 -0.00481 -0.00479 0.82604 D49 -0.96592 0.00012 0.00000 0.00033 0.00040 -0.96552 D50 1.54816 0.00000 0.00000 0.00359 0.00358 1.55174 D51 -1.16925 -0.00006 0.00000 -0.00447 -0.00447 -1.17372 D52 -2.96600 0.00012 0.00000 0.00067 0.00072 -2.96528 D53 0.99305 -0.00003 0.00000 0.00133 0.00094 0.99399 D54 -3.04126 -0.00017 0.00000 -0.00118 -0.00105 -3.04231 D55 -0.99282 -0.00006 0.00000 -0.01338 -0.01203 -1.00485 D56 -1.13073 0.00019 0.00000 0.00215 0.00191 -1.12882 D57 1.11815 0.00005 0.00000 -0.00036 -0.00009 1.11807 D58 -3.11660 0.00016 0.00000 -0.01256 -0.01106 -3.12766 D59 3.10555 0.00012 0.00000 0.00392 0.00337 3.10892 D60 -0.92876 -0.00002 0.00000 0.00141 0.00138 -0.92738 D61 1.11968 0.00009 0.00000 -0.01080 -0.00960 1.11008 D62 -1.58434 -0.00010 0.00000 -0.19927 -0.19825 -1.78260 D63 2.56908 -0.00047 0.00000 -0.19314 -0.19412 2.37497 D64 0.50404 -0.00154 0.00000 -0.20761 -0.20793 0.29611 D65 1.59160 -0.00014 0.00000 0.19230 0.19125 1.78286 D66 -2.55951 0.00018 0.00000 0.18372 0.18475 -2.37476 D67 -0.49677 0.00136 0.00000 0.20099 0.20127 -0.29550 D68 0.00550 0.00001 0.00000 -0.00279 -0.00279 0.00271 D69 -1.77948 -0.00014 0.00000 0.00677 0.00677 -1.77271 D70 1.91414 0.00009 0.00000 0.00775 0.00849 1.92264 D71 1.76338 0.00029 0.00000 0.00905 0.00908 1.77246 D72 -0.02161 0.00014 0.00000 0.01861 0.01864 -0.00296 D73 -2.61117 0.00037 0.00000 0.01960 0.02037 -2.59080 D74 -1.89611 -0.00030 0.00000 -0.02220 -0.02285 -1.91896 D75 2.60209 -0.00045 0.00000 -0.01264 -0.01329 2.58881 D76 0.01253 -0.00022 0.00000 -0.01165 -0.01156 0.00097 D77 -2.28002 0.00150 0.00000 0.12077 0.12168 -2.15834 D78 -0.31935 0.00151 0.00000 0.13389 0.13489 -0.18446 D79 2.36575 0.00088 0.00000 0.10843 0.10882 2.47456 D80 2.27397 -0.00132 0.00000 -0.11525 -0.11604 2.15793 D81 0.30013 -0.00121 0.00000 -0.11643 -0.11726 0.18288 D82 -2.35338 -0.00092 0.00000 -0.11880 -0.11885 -2.47224 Item Value Threshold Converged? Maximum Force 0.002798 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.360138 0.001800 NO RMS Displacement 0.055250 0.001200 NO Predicted change in Energy=-1.149891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785814 -0.705167 1.529932 2 6 0 0.788937 0.706655 1.530274 3 6 0 1.112159 1.367406 0.359499 4 6 0 2.115094 0.777754 -0.610096 5 6 0 2.116446 -0.779694 -0.605957 6 6 0 1.106560 -1.366138 0.358477 7 1 0 0.317559 -1.243798 2.349898 8 1 0 0.323727 1.246980 2.350872 9 1 0 0.976529 2.446534 0.306719 10 1 0 1.938105 1.167925 -1.621405 11 1 0 1.949422 -1.175260 -1.616777 12 1 0 0.967950 -2.444866 0.305432 13 1 0 3.112936 -1.138974 -0.314177 14 1 0 3.113706 1.140346 -0.329925 15 6 0 -2.581260 -0.001670 0.174099 16 6 0 -0.717860 0.692909 -0.870545 17 6 0 -0.716324 -0.690711 -0.871763 18 1 0 -3.467293 -0.001080 -0.484497 19 1 0 -0.389657 1.349319 -1.664693 20 1 0 -0.388573 -1.343619 -1.669128 21 1 0 -2.881377 -0.003650 1.225910 22 8 0 -1.784884 1.143515 -0.094900 23 8 0 -1.783124 -1.145276 -0.097926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411825 0.000000 3 C 2.402493 1.382671 0.000000 4 C 2.923313 2.518915 1.514491 0.000000 5 C 2.517570 2.921471 2.559441 1.557454 0.000000 6 C 1.382776 2.402179 2.733550 2.559599 1.514569 7 H 1.087074 2.167544 3.378085 4.009908 3.491198 8 H 2.167566 1.087084 2.145155 3.492349 4.008003 9 H 3.386124 2.135288 1.088897 2.218492 3.541318 10 H 3.842808 3.386213 2.155450 1.098319 2.203670 11 H 3.387735 3.846071 3.327436 2.203433 1.098239 12 H 2.135211 3.385907 3.815382 3.541103 2.218665 13 H 3.000737 3.494183 3.277024 2.181078 1.098730 14 H 3.504864 3.008818 2.129097 1.098724 2.181118 15 C 3.697347 3.701238 3.943360 4.824749 4.825168 16 C 3.158788 2.834530 2.305846 2.846166 3.204974 17 C 2.832802 3.160416 3.015826 3.200280 2.846605 18 H 4.758422 4.761900 4.853501 5.637855 5.639073 19 H 3.975962 3.465533 2.520542 2.777164 3.454587 20 H 3.467101 3.978231 3.703672 3.448206 2.779113 21 H 3.746044 3.750783 4.310312 5.380170 5.379240 22 O 3.558959 3.075157 2.940997 3.950827 4.379531 23 O 3.072956 3.563170 3.860761 4.376810 3.949480 6 7 8 9 10 6 C 0.000000 7 H 2.145518 0.000000 8 H 3.377995 2.490786 0.000000 9 H 3.815240 4.269352 2.458381 0.000000 10 H 3.321577 4.920754 4.288526 2.505421 0.000000 11 H 2.156034 4.289777 4.924670 4.214706 2.343217 12 H 1.088890 2.458742 4.269494 4.891408 4.207869 13 H 2.128288 3.862954 4.535962 4.219669 2.900147 14 H 3.284052 4.547970 3.870663 2.584370 1.746631 15 C 3.936468 3.831466 3.838803 4.320781 5.001645 16 C 3.013085 3.897971 3.430659 2.707786 2.800640 17 C 2.300565 3.428399 3.901503 3.754581 3.326032 18 H 4.847073 4.889095 4.895794 5.134627 5.646013 19 H 3.702106 4.831289 4.079724 2.637577 2.335220 20 H 2.519347 4.081808 4.835180 4.486951 3.423969 21 H 4.302610 3.610333 3.619710 4.661733 5.719021 22 O 3.855432 4.012053 3.230904 3.079701 4.023862 23 O 2.933830 3.227138 4.019741 4.547584 4.638904 11 12 13 14 15 11 H 0.000000 12 H 2.504012 0.000000 13 H 1.746953 2.586549 0.000000 14 H 2.893713 4.226310 2.279375 0.000000 15 C 5.011151 4.310840 5.827155 5.830170 0.000000 16 C 3.340856 3.751068 4.282562 3.895302 2.246326 17 C 2.809989 2.701783 3.895520 4.279661 2.246461 18 H 5.656993 5.125179 6.680062 6.681041 1.103995 19 H 3.441959 4.485569 4.503737 3.754841 3.163772 20 H 2.344634 2.636625 3.760098 4.497723 3.163256 21 H 5.726270 4.650176 6.292266 6.298442 1.093792 22 O 4.651653 4.540357 5.408001 4.904226 1.420572 23 O 4.029852 3.069208 4.900837 5.408959 1.420864 16 17 18 19 20 16 C 0.000000 17 C 1.383621 0.000000 18 H 2.861824 2.862411 0.000000 19 H 1.081325 2.212955 3.562062 0.000000 20 H 2.212151 1.081434 3.561499 2.692941 0.000000 21 H 3.092107 3.091883 1.807982 4.049047 4.048559 22 O 1.393991 2.260470 2.071808 2.110276 3.257870 23 O 2.260675 1.394100 2.072450 3.258760 2.110163 21 22 23 21 H 0.000000 22 O 2.064661 0.000000 23 O 2.064465 2.288794 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 -0.815465 0.703628 1.467852 2 6 0 -0.819457 -0.708190 1.466217 3 6 0 -1.108641 -1.367189 0.285594 4 6 0 -2.082377 -0.775609 -0.712181 5 6 0 -2.082901 0.781832 -0.706002 6 6 0 -1.101348 1.366351 0.288387 7 1 0 -0.371107 1.240875 2.301904 8 1 0 -0.378818 -1.249897 2.299369 9 1 0 -0.972180 -2.446333 0.235368 10 1 0 -1.876072 -1.164562 -1.718391 11 1 0 -1.886092 1.178621 -1.710966 12 1 0 -0.960586 2.445057 0.240868 13 1 0 -3.087292 1.141374 -0.443064 14 1 0 -3.088991 -1.137923 -0.461873 15 6 0 2.589458 -0.000264 0.210312 16 6 0 0.757043 -0.692258 -0.889405 17 6 0 0.756386 0.691363 -0.888819 18 1 0 3.494407 -0.000561 -0.422043 19 1 0 0.451848 -1.347408 -1.693704 20 1 0 0.452536 1.345533 -1.694571 21 1 0 2.858631 0.000135 1.270466 22 8 0 1.800608 -1.144578 -0.083434 23 8 0 1.800332 1.144217 -0.083453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523244 0.9972885 0.9259519 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 648.8386789827 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= 0.999994 0.002973 -0.001353 -0.001154 Ang= 0.40 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) = -500.490576509 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -0.000093045 0.000095362 -0.000083095 2 6 -0.000021704 -0.000074135 -0.000147280 3 6 -0.000093212 -0.000109317 0.000096945 4 6 0.000030082 0.000074969 -0.000001427 5 6 0.000035809 -0.000066042 -0.000005658 6 6 0.000021985 0.000070028 0.000123373 7 1 0.000009749 0.000006353 0.000009023 8 1 0.000014702 -0.000004956 0.000015031 9 1 -0.000026280 0.000006452 0.000056856 10 1 0.000013373 0.000017671 -0.000019067 11 1 -0.000018299 -0.000020678 -0.000017994 12 1 -0.000036705 -0.000007532 0.000034377 13 1 0.000009640 -0.000006842 -0.000040258 14 1 0.000007072 0.000006179 -0.000005724 15 6 0.000289999 -0.000148625 -0.001228398 16 6 -0.000990386 -0.000347222 0.000398619 17 6 -0.000790886 0.000334731 0.000275445 18 1 -0.000604799 -0.000038854 0.000273240 19 1 0.000047853 0.000002770 0.000039250 20 1 0.000099571 -0.000014356 0.000073848 21 1 0.000232365 0.000038966 -0.000129171 22 8 0.001077422 -0.000042457 0.000145175 23 8 0.000785693 0.000227534 0.000136892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228398 RMS 0.000300247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984049 RMS 0.000151685 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 0.00022 0.00189 0.00402 0.00448 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02529 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09194 0.09437 Eigenvalues --- 0.09533 0.10113 0.10657 0.10959 0.11802 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18981 Eigenvalues --- 0.23122 0.25512 0.25775 0.25890 0.28657 Eigenvalues --- 0.29149 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31963 0.32746 0.33963 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37264 0.38792 0.39083 Eigenvalues --- 0.41527 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56265 -0.56112 -0.17449 0.17442 0.15669 D79 R21 D5 D11 D44 1 -0.15616 0.12389 0.11776 -0.11752 -0.11211 RFO step: Lambda0=5.950520554D-07 Lambda=-2.26165645D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707524 RMS(Int)= 0.00003316 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66796 -0.00015 0.00000 -0.00076 -0.00075 2.66722 R2 2.61307 -0.00008 0.00000 -0.00069 -0.00068 2.61238 R3 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R4 2.61287 -0.00013 0.00000 0.00089 0.00090 2.61376 R5 2.05429 0.00000 0.00000 -0.00004 -0.00004 2.05425 R6 2.86197 0.00002 0.00000 0.00084 0.00083 2.86281 R7 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R8 4.35742 -0.00004 0.00000 -0.02049 -0.02049 4.33692 R9 2.94316 0.00001 0.00000 0.00038 0.00037 2.94353 R10 2.07552 0.00002 0.00000 -0.00009 -0.00009 2.07544 R11 2.07629 0.00001 0.00000 -0.00010 -0.00010 2.07619 R12 2.86212 0.00002 0.00000 -0.00040 -0.00040 2.86172 R13 2.07537 0.00003 0.00000 0.00028 0.00028 2.07565 R14 2.07630 0.00000 0.00000 0.00009 0.00009 2.07638 R15 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R16 4.34744 -0.00003 0.00000 0.01380 0.01380 4.36124 R17 2.08625 0.00032 0.00000 0.00099 0.00099 2.08724 R18 2.06697 -0.00019 0.00000 -0.00045 -0.00045 2.06651 R19 2.68449 -0.00006 0.00000 -0.00067 -0.00067 2.68382 R20 2.68504 -0.00025 0.00000 0.00004 0.00004 2.68508 R21 2.61467 -0.00031 0.00000 -0.00043 -0.00044 2.61423 R22 2.04341 -0.00001 0.00000 0.00040 0.00040 2.04381 R23 2.63426 -0.00098 0.00000 -0.00097 -0.00097 2.63329 R24 2.04361 -0.00002 0.00000 -0.00036 -0.00036 2.04326 R25 2.63447 -0.00086 0.00000 -0.00462 -0.00462 2.62984 A1 2.06882 -0.00001 0.00000 0.00092 0.00092 2.06974 A2 2.09008 -0.00001 0.00000 0.00000 0.00001 2.09008 A3 2.09680 0.00002 0.00000 -0.00044 -0.00044 2.09637 A4 2.06939 0.00002 0.00000 -0.00130 -0.00131 2.06808 A5 2.09010 -0.00002 0.00000 0.00040 0.00041 2.09051 A6 2.09635 0.00000 0.00000 0.00083 0.00083 2.09718 A7 2.10697 0.00005 0.00000 -0.00283 -0.00288 2.10409 A8 2.07775 -0.00002 0.00000 -0.00103 -0.00103 2.07672 A9 1.69751 -0.00006 0.00000 0.00443 0.00444 1.70196 A10 2.02339 -0.00002 0.00000 -0.00004 -0.00005 2.02334 A11 1.64102 0.00005 0.00000 0.00576 0.00576 1.64678 A12 1.73674 0.00001 0.00000 -0.00077 -0.00077 1.73597 A13 1.96949 -0.00004 0.00000 -0.00023 -0.00028 1.96921 A14 1.92247 0.00001 0.00000 0.00055 0.00056 1.92303 A15 1.88614 0.00002 0.00000 -0.00098 -0.00097 1.88518 A16 1.93674 0.00002 0.00000 -0.00026 -0.00024 1.93650 A17 1.90556 0.00001 0.00000 0.00019 0.00021 1.90577 A18 1.83799 -0.00001 0.00000 0.00076 0.00076 1.83874 A19 1.96960 -0.00006 0.00000 -0.00048 -0.00053 1.96907 A20 1.93650 0.00003 0.00000 0.00045 0.00046 1.93696 A21 1.90550 0.00001 0.00000 -0.00016 -0.00015 1.90535 A22 1.92326 0.00001 0.00000 -0.00070 -0.00068 1.92258 A23 1.88496 0.00003 0.00000 0.00173 0.00175 1.88671 A24 1.83856 -0.00002 0.00000 -0.00082 -0.00083 1.83773 A25 2.10486 0.00006 0.00000 0.00294 0.00291 2.10777 A26 2.07749 -0.00002 0.00000 -0.00010 -0.00010 2.07738 A27 1.70006 -0.00007 0.00000 -0.00403 -0.00402 1.69604 A28 2.02355 -0.00003 0.00000 0.00045 0.00045 2.02400 A29 1.64500 0.00004 0.00000 -0.00426 -0.00426 1.64074 A30 1.73548 0.00001 0.00000 0.00051 0.00052 1.73599 A31 1.93205 -0.00020 0.00000 -0.00235 -0.00235 1.92970 A32 1.91402 0.00040 0.00000 0.00408 0.00408 1.91810 A33 1.91457 0.00034 0.00000 0.00359 0.00358 1.91815 A34 1.91492 -0.00030 0.00000 -0.00208 -0.00208 1.91284 A35 1.91428 -0.00025 0.00000 -0.00314 -0.00314 1.91114 A36 1.87306 0.00002 0.00000 -0.00001 -0.00002 1.87304 A37 1.86722 0.00000 0.00000 0.00421 0.00419 1.87141 A38 1.54411 0.00001 0.00000 0.00572 0.00574 1.54985 A39 1.78863 -0.00026 0.00000 -0.00225 -0.00223 1.78640 A40 2.22189 0.00000 0.00000 -0.00344 -0.00347 2.21842 A41 1.90137 0.00017 0.00000 -0.00043 -0.00043 1.90094 A42 2.03169 -0.00006 0.00000 -0.00062 -0.00063 2.03106 A43 1.86921 0.00002 0.00000 -0.00398 -0.00399 1.86521 A44 1.54768 -0.00001 0.00000 -0.00681 -0.00679 1.54090 A45 1.78623 -0.00022 0.00000 -0.00055 -0.00054 1.78570 A46 2.22022 0.00002 0.00000 0.00299 0.00295 2.22317 A47 1.90152 0.00011 0.00000 0.00112 0.00111 1.90262 A48 2.03122 -0.00003 0.00000 0.00230 0.00228 2.03350 A49 1.84823 -0.00022 0.00000 -0.00056 -0.00057 1.84766 A50 1.84801 -0.00019 0.00000 -0.00098 -0.00098 1.84703 D1 0.00028 0.00001 0.00000 0.00158 0.00158 0.00186 D2 2.89313 0.00002 0.00000 0.00140 0.00140 2.89453 D3 -2.89206 0.00000 0.00000 -0.00053 -0.00053 -2.89259 D4 0.00080 0.00001 0.00000 -0.00072 -0.00072 0.00008 D5 0.58201 -0.00001 0.00000 -0.00500 -0.00501 0.57700 D6 -2.98833 0.00002 0.00000 0.00375 0.00375 -2.98459 D7 -1.15325 -0.00002 0.00000 0.00187 0.00188 -1.15138 D8 -2.80983 0.00000 0.00000 -0.00281 -0.00282 -2.81265 D9 -0.09699 0.00003 0.00000 0.00594 0.00594 -0.09105 D10 1.73809 -0.00001 0.00000 0.00406 0.00407 1.74216 D11 -0.57813 -0.00001 0.00000 -0.00743 -0.00742 -0.58555 D12 2.98640 -0.00001 0.00000 0.00302 0.00302 2.98942 D13 1.15131 0.00003 0.00000 0.00151 0.00150 1.15282 D14 2.81312 -0.00001 0.00000 -0.00718 -0.00717 2.80594 D15 0.09446 -0.00001 0.00000 0.00327 0.00326 0.09773 D16 -1.74062 0.00002 0.00000 0.00176 0.00175 -1.73887 D17 0.54312 -0.00001 0.00000 0.01723 0.01723 0.56035 D18 2.71819 -0.00001 0.00000 0.01715 0.01714 2.73533 D19 -1.56568 -0.00001 0.00000 0.01780 0.01780 -1.54788 D20 -3.00889 -0.00001 0.00000 0.00689 0.00690 -3.00199 D21 -0.83382 -0.00001 0.00000 0.00681 0.00680 -0.82702 D22 1.16549 -0.00001 0.00000 0.00746 0.00747 1.17296 D23 -1.21799 0.00002 0.00000 0.00898 0.00899 -1.20900 D24 0.95708 0.00002 0.00000 0.00890 0.00890 0.96598 D25 2.95639 0.00002 0.00000 0.00955 0.00956 2.96595 D26 -0.99850 -0.00003 0.00000 0.00600 0.00601 -0.99249 D27 3.03777 -0.00003 0.00000 0.00667 0.00666 3.04443 D28 1.00047 0.00005 0.00000 0.00615 0.00615 1.00662 D29 1.12526 0.00003 0.00000 0.00493 0.00494 1.13020 D30 -1.12166 0.00002 0.00000 0.00560 0.00559 -1.11607 D31 3.12423 0.00011 0.00000 0.00508 0.00508 3.12931 D32 -3.11334 0.00001 0.00000 0.00605 0.00606 -3.10727 D33 0.92293 0.00001 0.00000 0.00672 0.00671 0.92965 D34 -1.11437 0.00009 0.00000 0.00621 0.00620 -1.10816 D35 0.00824 -0.00001 0.00000 -0.01967 -0.01967 -0.01143 D36 2.17644 -0.00002 0.00000 -0.02061 -0.02061 2.15583 D37 -2.08799 -0.00002 0.00000 -0.02144 -0.02144 -2.10943 D38 -2.15901 0.00000 0.00000 -0.02003 -0.02002 -2.17903 D39 0.00918 -0.00001 0.00000 -0.02096 -0.02096 -0.01178 D40 2.02794 -0.00001 0.00000 -0.02180 -0.02179 2.00616 D41 2.10594 0.00000 0.00000 -0.02092 -0.02092 2.08501 D42 -2.00905 -0.00001 0.00000 -0.02186 -0.02186 -2.03092 D43 0.00971 -0.00001 0.00000 -0.02269 -0.02269 -0.01299 D44 -0.55625 0.00002 0.00000 0.01505 0.01505 -0.54120 D45 3.00148 0.00000 0.00000 0.00671 0.00670 3.00818 D46 1.20992 -0.00002 0.00000 0.00824 0.00823 1.21815 D47 -2.73169 0.00003 0.00000 0.01534 0.01535 -2.71633 D48 0.82604 0.00000 0.00000 0.00700 0.00701 0.83305 D49 -0.96552 -0.00002 0.00000 0.00854 0.00853 -0.95698 D50 1.55174 0.00003 0.00000 0.01573 0.01573 1.56747 D51 -1.17372 0.00000 0.00000 0.00739 0.00738 -1.16634 D52 -2.96528 -0.00002 0.00000 0.00892 0.00891 -2.95637 D53 0.99399 0.00001 0.00000 0.00618 0.00617 1.00015 D54 -3.04231 0.00004 0.00000 0.00595 0.00596 -3.03636 D55 -1.00485 -0.00002 0.00000 0.00668 0.00668 -0.99817 D56 -1.12882 -0.00004 0.00000 0.00470 0.00469 -1.12413 D57 1.11807 -0.00002 0.00000 0.00447 0.00448 1.12254 D58 -3.12766 -0.00007 0.00000 0.00520 0.00521 -3.12246 D59 3.10892 -0.00003 0.00000 0.00511 0.00510 3.11402 D60 -0.92738 0.00000 0.00000 0.00488 0.00489 -0.92249 D61 1.11008 -0.00006 0.00000 0.00561 0.00561 1.11569 D62 -1.78260 -0.00032 0.00000 -0.00669 -0.00669 -1.78929 D63 2.37497 -0.00014 0.00000 -0.00506 -0.00506 2.36991 D64 0.29611 0.00031 0.00000 -0.00012 -0.00013 0.29598 D65 1.78286 0.00037 0.00000 0.00198 0.00198 1.78484 D66 -2.37476 0.00019 0.00000 -0.00066 -0.00066 -2.37542 D67 -0.29550 -0.00030 0.00000 -0.00490 -0.00490 -0.30040 D68 0.00271 0.00001 0.00000 -0.00716 -0.00716 -0.00445 D69 -1.77271 -0.00001 0.00000 0.00390 0.00391 -1.76879 D70 1.92264 -0.00019 0.00000 -0.00918 -0.00918 1.91346 D71 1.77246 0.00002 0.00000 0.00243 0.00241 1.77487 D72 -0.00296 0.00001 0.00000 0.01349 0.01349 0.01053 D73 -2.59080 -0.00018 0.00000 0.00041 0.00039 -2.59041 D74 -1.91896 0.00022 0.00000 -0.00639 -0.00640 -1.92536 D75 2.58881 0.00021 0.00000 0.00466 0.00468 2.59349 D76 0.00097 0.00002 0.00000 -0.00841 -0.00842 -0.00745 D77 -2.15834 -0.00015 0.00000 0.00161 0.00162 -2.15672 D78 -0.18446 -0.00020 0.00000 0.00513 0.00513 -0.17933 D79 2.47456 -0.00002 0.00000 -0.00362 -0.00364 2.47092 D80 2.15793 0.00014 0.00000 0.00379 0.00378 2.16171 D81 0.18288 0.00018 0.00000 0.00809 0.00809 0.19097 D82 -2.47224 0.00001 0.00000 -0.00369 -0.00369 -2.47593 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.034478 0.001800 NO RMS Displacement 0.007075 0.001200 NO Predicted change in Energy=-1.111255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787744 -0.706558 1.529946 2 6 0 0.783712 0.704866 1.529144 3 6 0 1.103038 1.364933 0.356356 4 6 0 2.115971 0.779117 -0.605834 5 6 0 2.114920 -0.778527 -0.610040 6 6 0 1.112563 -1.367782 0.360184 7 1 0 0.323271 -1.246911 2.350976 8 1 0 0.316356 1.243867 2.349367 9 1 0 0.964574 2.443738 0.303453 10 1 0 1.950920 1.174706 -1.617008 11 1 0 1.937442 -1.168939 -1.621246 12 1 0 0.975834 -2.446802 0.307769 13 1 0 3.113964 -1.140740 -0.330718 14 1 0 3.111538 1.138834 -0.311680 15 6 0 -2.579199 0.004077 0.172984 16 6 0 -0.714427 0.690519 -0.872065 17 6 0 -0.719295 -0.692862 -0.870680 18 1 0 -3.469575 0.001822 -0.480609 19 1 0 -0.386832 1.341054 -1.671569 20 1 0 -0.389208 -1.351216 -1.662325 21 1 0 -2.875434 0.007162 1.225643 22 8 0 -1.781509 1.146786 -0.100745 23 8 0 -1.781776 -1.141707 -0.091983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411430 0.000000 3 C 2.401624 1.383144 0.000000 4 C 2.921125 2.517649 1.514933 0.000000 5 C 2.519149 2.923812 2.559735 1.557650 0.000000 6 C 1.382413 2.402182 2.732734 2.559139 1.514356 7 H 1.087109 2.167221 3.377613 4.007653 3.492420 8 H 2.167444 1.087065 2.146071 3.491106 4.010361 9 H 3.385250 2.135112 1.088941 2.218892 3.541294 10 H 3.846485 3.388420 2.156212 1.098274 2.203634 11 H 3.386090 3.842811 3.320790 2.204055 1.098388 12 H 2.134840 3.385510 3.814166 3.541347 2.218790 13 H 3.010296 3.506483 3.285466 2.181176 1.098775 14 H 3.492431 2.999289 2.128724 1.098671 2.181408 15 C 3.699007 3.693162 3.929939 4.822019 4.822898 16 C 3.158798 2.830271 2.295001 2.844272 3.198743 17 C 2.834494 3.157820 3.010155 3.205558 2.847463 18 H 4.761187 4.756451 4.844313 5.640761 5.640237 19 H 3.977694 3.466911 2.516498 2.777695 3.446481 20 H 3.462859 3.973498 3.698558 3.454043 2.775956 21 H 3.744445 3.737413 4.292719 5.372555 5.375004 22 O 3.563018 3.071187 2.928676 3.947233 4.375885 23 O 3.069600 3.552410 3.847909 4.375619 3.947724 6 7 8 9 10 6 C 0.000000 7 H 2.144957 0.000000 8 H 3.378092 2.490788 0.000000 9 H 3.814814 4.269017 2.458788 0.000000 10 H 3.328119 4.925278 4.290537 2.504294 0.000000 11 H 2.155465 4.288376 4.920906 4.207419 2.343688 12 H 1.088911 2.457696 4.268966 4.890555 4.215552 13 H 2.129437 3.871785 4.549265 4.227356 2.892836 14 H 3.275733 4.533867 3.860732 2.586624 1.747055 15 C 3.942860 3.838353 3.828571 4.304334 5.009633 16 C 3.015450 3.901083 3.427293 2.697159 2.809529 17 C 2.307866 3.431177 3.897716 3.748635 3.342883 18 H 4.855794 4.895190 4.887199 5.122439 5.661168 19 H 3.703242 4.835564 4.083118 2.634943 2.344298 20 H 2.519153 4.077387 4.829694 4.483156 3.443623 21 H 4.306229 3.615354 3.602737 4.640366 5.721671 22 O 3.861497 4.021296 3.226997 3.063729 4.028754 23 O 2.938157 3.226506 4.006658 4.533677 4.650214 11 12 13 14 15 11 H 0.000000 12 H 2.505737 0.000000 13 H 1.746556 2.585549 0.000000 14 H 2.901600 4.219210 2.279655 0.000000 15 C 4.999528 4.320097 5.828930 5.822977 0.000000 16 C 3.324345 3.753902 4.278217 3.892689 2.245152 17 C 2.801473 2.708968 3.896925 4.282858 2.243703 18 H 5.648678 5.136045 6.683629 6.680747 1.104517 19 H 3.421235 4.485810 4.495860 3.758828 3.161702 20 H 2.334140 2.635321 3.753623 4.503311 3.162474 21 H 5.714172 4.657972 6.293872 6.283938 1.093552 22 O 4.637360 4.547934 5.408449 4.897599 1.420218 23 O 4.021439 3.076928 4.901557 5.403116 1.420884 16 17 18 19 20 16 C 0.000000 17 C 1.383390 0.000000 18 H 2.866771 2.863351 0.000000 19 H 1.081536 2.211057 3.565842 0.000000 20 H 2.213360 1.081245 3.565925 2.692287 0.000000 21 H 3.088253 3.087643 1.806746 4.045522 4.045599 22 O 1.393477 2.259514 2.074802 2.109586 3.258382 23 O 2.259384 1.391653 2.075416 3.256542 2.109292 21 22 23 21 H 0.000000 22 O 2.062697 0.000000 23 O 2.062069 2.288510 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 -0.818714 0.712651 1.463730 2 6 0 -0.811992 -0.698749 1.470122 3 6 0 -1.095834 -1.365269 0.291872 4 6 0 -2.081467 -0.786292 -0.702278 5 6 0 -2.083238 0.771311 -0.714262 6 6 0 -1.110631 1.367406 0.281721 7 1 0 -0.379332 1.258011 2.295194 8 1 0 -0.367665 -1.232725 2.306276 9 1 0 -0.953851 -2.444039 0.248427 10 1 0 -1.886337 -1.186552 -1.706231 11 1 0 -1.877171 1.157066 -1.721826 12 1 0 -0.974476 2.446429 0.227893 13 1 0 -3.090664 1.132869 -0.465917 14 1 0 -3.084484 -1.146572 -0.435387 15 6 0 2.587599 0.002152 0.208788 16 6 0 0.755303 -0.693255 -0.886568 17 6 0 0.757514 0.690123 -0.891977 18 1 0 3.496597 0.002980 -0.418652 19 1 0 0.452324 -1.348411 -1.691984 20 1 0 0.449340 1.343872 -1.696173 21 1 0 2.853106 0.004888 1.269616 22 8 0 1.800367 -1.143520 -0.082279 23 8 0 1.796054 1.144984 -0.084987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530596 0.9986073 0.9270900 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 649.0877128915 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= 0.999995 0.002883 -0.000177 -0.001138 Ang= 0.36 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) = -500.490582936 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000052452 0.000016506 0.000116168 2 6 -0.000044912 0.000053633 -0.000111839 3 6 0.000137216 -0.000047496 0.000130085 4 6 -0.000131987 0.000031518 -0.000010658 5 6 0.000099906 0.000024107 -0.000012360 6 6 -0.000150448 -0.000079430 -0.000110869 7 1 0.000003681 -0.000003027 -0.000003586 8 1 -0.000045333 -0.000008477 -0.000022685 9 1 -0.000040991 -0.000008769 -0.000018136 10 1 -0.000006435 -0.000002183 -0.000007468 11 1 -0.000000099 0.000008678 0.000010687 12 1 0.000062766 -0.000013005 0.000044376 13 1 -0.000017761 -0.000007834 0.000005219 14 1 0.000010350 0.000001344 -0.000006325 15 6 -0.000126802 -0.000087329 0.000151218 16 6 -0.000266767 0.000010993 -0.000331521 17 6 0.000524818 0.000044277 0.000028446 18 1 0.000033838 -0.000030638 -0.000031135 19 1 0.000057330 0.000013079 0.000042608 20 1 -0.000028394 0.000031127 -0.000062237 21 1 -0.000030226 0.000041167 0.000032664 22 8 0.000263662 -0.000033971 0.000109703 23 8 -0.000355863 0.000045730 0.000057644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524818 RMS 0.000113729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348973 RMS 0.000044221 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00000 0.00262 0.00397 0.00473 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02373 0.02529 0.02836 0.03216 0.03507 Eigenvalues --- 0.03609 0.04080 0.04362 0.04646 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09443 Eigenvalues --- 0.09545 0.10143 0.10658 0.10959 0.11803 Eigenvalues --- 0.11868 0.12633 0.14564 0.18599 0.18981 Eigenvalues --- 0.23120 0.25514 0.25788 0.25892 0.28657 Eigenvalues --- 0.29171 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31967 0.32750 0.33967 0.35268 0.35272 Eigenvalues --- 0.35973 0.36065 0.37305 0.38793 0.39091 Eigenvalues --- 0.41531 0.41593 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56283 -0.56096 -0.17479 0.17421 0.15637 D79 R21 D5 D11 D44 1 -0.15625 0.12380 0.11809 -0.11711 -0.11220 RFO step: Lambda0=1.366623446D-10 Lambda=-1.22747420D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04138341 RMS(Int)= 0.00106785 Iteration 2 RMS(Cart)= 0.00133765 RMS(Int)= 0.00028314 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00028314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00021 0.00009 2.66731 R2 2.61238 0.00007 0.00000 0.00319 0.00314 2.61552 R3 2.05434 0.00000 0.00000 -0.00037 -0.00037 2.05397 R4 2.61376 -0.00008 0.00000 -0.00330 -0.00336 2.61041 R5 2.05425 0.00000 0.00000 0.00028 0.00028 2.05453 R6 2.86281 -0.00005 0.00000 -0.00147 -0.00138 2.86142 R7 2.05780 0.00000 0.00000 -0.00055 -0.00055 2.05726 R8 4.33692 -0.00004 0.00000 0.02372 0.02369 4.36062 R9 2.94353 0.00003 0.00000 0.00007 0.00027 2.94380 R10 2.07544 0.00001 0.00000 -0.00118 -0.00118 2.07426 R11 2.07619 0.00001 0.00000 0.00079 0.00079 2.07698 R12 2.86172 0.00005 0.00000 0.00122 0.00130 2.86302 R13 2.07565 -0.00001 0.00000 0.00101 0.00101 2.07667 R14 2.07638 -0.00001 0.00000 -0.00078 -0.00078 2.07561 R15 2.05774 0.00000 0.00000 0.00053 0.00053 2.05828 R16 4.36124 -0.00001 0.00000 -0.02749 -0.02751 4.33372 R17 2.08724 -0.00001 0.00000 -0.00010 -0.00010 2.08713 R18 2.06651 0.00004 0.00000 0.00050 0.00050 2.06701 R19 2.68382 0.00011 0.00000 0.00262 0.00272 2.68655 R20 2.68508 -0.00003 0.00000 -0.00216 -0.00207 2.68301 R21 2.61423 -0.00006 0.00000 -0.00038 -0.00059 2.61364 R22 2.04381 -0.00001 0.00000 -0.00083 -0.00083 2.04297 R23 2.63329 -0.00003 0.00000 -0.00169 -0.00172 2.63157 R24 2.04326 0.00002 0.00000 0.00084 0.00084 2.04410 R25 2.62984 0.00035 0.00000 0.00712 0.00708 2.63692 A1 2.06974 -0.00003 0.00000 -0.00037 -0.00074 2.06900 A2 2.09008 0.00002 0.00000 0.00027 0.00042 2.09051 A3 2.09637 0.00000 0.00000 -0.00276 -0.00262 2.09375 A4 2.06808 0.00003 0.00000 0.00038 0.00002 2.06810 A5 2.09051 -0.00002 0.00000 -0.00052 -0.00035 2.09015 A6 2.09718 -0.00001 0.00000 0.00194 0.00210 2.09928 A7 2.10409 0.00003 0.00000 -0.00860 -0.00899 2.09510 A8 2.07672 -0.00001 0.00000 0.00306 0.00301 2.07973 A9 1.70196 -0.00001 0.00000 -0.00214 -0.00189 1.70007 A10 2.02334 0.00000 0.00000 0.00560 0.00608 2.02943 A11 1.64678 -0.00001 0.00000 0.01204 0.01165 1.65842 A12 1.73597 -0.00002 0.00000 -0.01026 -0.01016 1.72581 A13 1.96921 0.00002 0.00000 0.00157 0.00005 1.96926 A14 1.92303 0.00000 0.00000 0.00579 0.00630 1.92933 A15 1.88518 -0.00001 0.00000 -0.00732 -0.00690 1.87828 A16 1.93650 0.00000 0.00000 -0.00064 -0.00021 1.93628 A17 1.90577 -0.00001 0.00000 -0.00176 -0.00131 1.90447 A18 1.83874 0.00000 0.00000 0.00209 0.00187 1.84061 A19 1.96907 -0.00002 0.00000 -0.00210 -0.00359 1.96548 A20 1.93696 0.00000 0.00000 0.00049 0.00088 1.93783 A21 1.90535 0.00002 0.00000 0.00215 0.00264 1.90799 A22 1.92258 0.00000 0.00000 -0.00575 -0.00529 1.91729 A23 1.88671 0.00000 0.00000 0.00761 0.00807 1.89478 A24 1.83773 0.00000 0.00000 -0.00208 -0.00229 1.83544 A25 2.10777 -0.00002 0.00000 0.00909 0.00867 2.11644 A26 2.07738 -0.00001 0.00000 -0.00372 -0.00376 2.07362 A27 1.69604 -0.00002 0.00000 -0.00025 0.00001 1.69604 A28 2.02400 0.00002 0.00000 -0.00521 -0.00472 2.01928 A29 1.64074 -0.00001 0.00000 -0.01162 -0.01201 1.62873 A30 1.73599 0.00005 0.00000 0.01185 0.01196 1.74796 A31 1.92970 0.00001 0.00000 0.00092 0.00092 1.93062 A32 1.91810 0.00000 0.00000 -0.00083 -0.00081 1.91729 A33 1.91815 -0.00001 0.00000 -0.00128 -0.00125 1.91690 A34 1.91284 0.00003 0.00000 -0.00136 -0.00140 1.91144 A35 1.91114 0.00006 0.00000 0.00397 0.00393 1.91507 A36 1.87304 -0.00010 0.00000 -0.00148 -0.00146 1.87158 A37 1.87141 0.00000 0.00000 -0.00746 -0.00796 1.86345 A38 1.54985 -0.00001 0.00000 -0.00125 -0.00097 1.54887 A39 1.78640 -0.00009 0.00000 -0.02151 -0.02126 1.76514 A40 2.21842 0.00002 0.00000 0.00739 0.00706 2.22548 A41 1.90094 0.00001 0.00000 0.00482 0.00487 1.90581 A42 2.03106 0.00002 0.00000 0.00326 0.00308 2.03414 A43 1.86521 0.00003 0.00000 0.00768 0.00716 1.87237 A44 1.54090 0.00003 0.00000 0.00440 0.00469 1.54558 A45 1.78570 0.00003 0.00000 0.01560 0.01587 1.80157 A46 2.22317 -0.00003 0.00000 -0.00556 -0.00590 2.21727 A47 1.90262 -0.00007 0.00000 -0.00617 -0.00604 1.89658 A48 2.03350 0.00005 0.00000 -0.00221 -0.00238 2.03112 A49 1.84766 0.00011 0.00000 -0.00044 -0.00054 1.84712 A50 1.84703 0.00004 0.00000 0.00361 0.00347 1.85050 D1 0.00186 -0.00003 0.00000 -0.03504 -0.03505 -0.03319 D2 2.89453 -0.00003 0.00000 -0.02679 -0.02678 2.86775 D3 -2.89259 -0.00001 0.00000 -0.02179 -0.02181 -2.91440 D4 0.00008 -0.00001 0.00000 -0.01354 -0.01354 -0.01346 D5 0.57700 0.00001 0.00000 -0.00047 -0.00075 0.57625 D6 -2.98459 0.00000 0.00000 -0.00133 -0.00141 -2.98599 D7 -1.15138 0.00004 0.00000 0.01143 0.01161 -1.13977 D8 -2.81265 -0.00001 0.00000 -0.01333 -0.01357 -2.82621 D9 -0.09105 -0.00003 0.00000 -0.01419 -0.01423 -0.10528 D10 1.74216 0.00002 0.00000 -0.00143 -0.00121 1.74095 D11 -0.58555 0.00004 0.00000 0.00148 0.00174 -0.58381 D12 2.98942 -0.00001 0.00000 -0.00011 -0.00006 2.98937 D13 1.15282 0.00003 0.00000 0.01240 0.01222 1.16504 D14 2.80594 0.00003 0.00000 -0.00644 -0.00621 2.79973 D15 0.09773 -0.00001 0.00000 -0.00803 -0.00801 0.08972 D16 -1.73887 0.00003 0.00000 0.00448 0.00427 -1.73460 D17 0.56035 -0.00003 0.00000 0.07008 0.07008 0.63043 D18 2.73533 -0.00002 0.00000 0.07484 0.07468 2.81001 D19 -1.54788 -0.00002 0.00000 0.07631 0.07636 -1.47151 D20 -3.00199 0.00001 0.00000 0.07117 0.07123 -2.93077 D21 -0.82702 0.00002 0.00000 0.07592 0.07583 -0.75118 D22 1.17296 0.00002 0.00000 0.07739 0.07752 1.25048 D23 -1.20900 -0.00002 0.00000 0.06686 0.06698 -1.14202 D24 0.96598 -0.00001 0.00000 0.07161 0.07159 1.03756 D25 2.96595 -0.00001 0.00000 0.07308 0.07327 3.03922 D26 -0.99249 0.00000 0.00000 0.03756 0.03728 -0.95521 D27 3.04443 -0.00002 0.00000 0.03178 0.03184 3.07627 D28 1.00662 -0.00003 0.00000 0.03060 0.03062 1.03724 D29 1.13020 0.00002 0.00000 0.03083 0.03011 1.16031 D30 -1.11607 0.00000 0.00000 0.02505 0.02468 -1.09139 D31 3.12931 -0.00001 0.00000 0.02387 0.02345 -3.13042 D32 -3.10727 0.00002 0.00000 0.03757 0.03719 -3.07008 D33 0.92965 0.00000 0.00000 0.03178 0.03175 0.96140 D34 -1.10816 -0.00001 0.00000 0.03060 0.03053 -1.07763 D35 -0.01143 0.00002 0.00000 -0.09813 -0.09808 -0.10951 D36 2.15583 0.00001 0.00000 -0.10691 -0.10704 2.04878 D37 -2.10943 0.00002 0.00000 -0.10787 -0.10776 -2.21719 D38 -2.17903 0.00000 0.00000 -0.10645 -0.10627 -2.28530 D39 -0.01178 0.00000 0.00000 -0.11523 -0.11523 -0.12701 D40 2.00616 0.00000 0.00000 -0.11619 -0.11595 1.89020 D41 2.08501 0.00001 0.00000 -0.10758 -0.10764 1.97737 D42 -2.03092 0.00000 0.00000 -0.11635 -0.11660 -2.14752 D43 -0.01299 0.00001 0.00000 -0.11732 -0.11733 -0.13031 D44 -0.54120 0.00000 0.00000 0.07181 0.07177 -0.46942 D45 3.00818 0.00002 0.00000 0.07244 0.07232 3.08051 D46 1.21815 -0.00003 0.00000 0.06600 0.06583 1.28398 D47 -2.71633 0.00001 0.00000 0.07711 0.07726 -2.63907 D48 0.83305 0.00003 0.00000 0.07773 0.07781 0.91086 D49 -0.95698 -0.00002 0.00000 0.07130 0.07132 -0.88567 D50 1.56747 0.00001 0.00000 0.07840 0.07835 1.64581 D51 -1.16634 0.00003 0.00000 0.07903 0.07890 -1.08744 D52 -2.95637 -0.00002 0.00000 0.07260 0.07240 -2.88397 D53 1.00015 -0.00001 0.00000 0.03833 0.03858 1.03874 D54 -3.03636 -0.00002 0.00000 0.03559 0.03553 -3.00082 D55 -0.99817 0.00005 0.00000 0.03552 0.03553 -0.96264 D56 -1.12413 0.00002 0.00000 0.03131 0.03200 -1.09213 D57 1.12254 0.00000 0.00000 0.02857 0.02895 1.15149 D58 -3.12246 0.00007 0.00000 0.02851 0.02894 -3.09351 D59 3.11402 -0.00001 0.00000 0.03731 0.03765 -3.13151 D60 -0.92249 -0.00002 0.00000 0.03457 0.03461 -0.88789 D61 1.11569 0.00005 0.00000 0.03451 0.03460 1.15030 D62 -1.78929 0.00009 0.00000 0.00175 0.00177 -1.78752 D63 2.36991 0.00005 0.00000 0.00203 0.00205 2.37196 D64 0.29598 0.00002 0.00000 -0.00113 -0.00104 0.29494 D65 1.78484 0.00000 0.00000 -0.00179 -0.00180 1.78303 D66 -2.37542 0.00005 0.00000 0.00109 0.00107 -2.37435 D67 -0.30040 0.00006 0.00000 0.00081 0.00073 -0.29967 D68 -0.00445 -0.00001 0.00000 -0.04439 -0.04438 -0.04883 D69 -1.76879 -0.00006 0.00000 -0.05418 -0.05390 -1.82269 D70 1.91346 0.00000 0.00000 -0.02557 -0.02545 1.88801 D71 1.77487 -0.00002 0.00000 -0.04880 -0.04907 1.72580 D72 0.01053 -0.00007 0.00000 -0.05859 -0.05859 -0.04806 D73 -2.59041 0.00000 0.00000 -0.02998 -0.03013 -2.62054 D74 -1.92536 0.00009 0.00000 -0.01826 -0.01838 -1.94374 D75 2.59349 0.00004 0.00000 -0.02804 -0.02790 2.56559 D76 -0.00745 0.00010 0.00000 0.00056 0.00055 -0.00690 D77 -2.15672 -0.00003 0.00000 0.01689 0.01720 -2.13952 D78 -0.17933 -0.00007 0.00000 0.00030 0.00025 -0.17908 D79 2.47092 0.00002 0.00000 0.02858 0.02852 2.49944 D80 2.16171 -0.00006 0.00000 0.01294 0.01258 2.17428 D81 0.19097 -0.00008 0.00000 -0.00062 -0.00056 0.19041 D82 -2.47593 0.00000 0.00000 0.02548 0.02553 -2.45040 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.194242 0.001800 NO RMS Displacement 0.041376 0.001200 NO Predicted change in Energy=-7.610555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802251 -0.706028 1.530930 2 6 0 0.764269 0.704925 1.524528 3 6 0 1.089885 1.367631 0.357063 4 6 0 2.134748 0.791709 -0.575340 5 6 0 2.095722 -0.764269 -0.639564 6 6 0 1.125034 -1.364289 0.356978 7 1 0 0.353088 -1.254375 2.354912 8 1 0 0.274820 1.235246 2.337690 9 1 0 0.927695 2.442299 0.294225 10 1 0 2.038917 1.228254 -1.577877 11 1 0 1.851781 -1.111116 -1.653382 12 1 0 1.013598 -2.446936 0.314573 13 1 0 3.098699 -1.161736 -0.433507 14 1 0 3.120237 1.112263 -0.209200 15 6 0 -2.576216 0.020438 0.177030 16 6 0 -0.712634 0.661267 -0.898607 17 6 0 -0.717039 -0.720878 -0.848030 18 1 0 -3.467272 -0.004330 -0.475075 19 1 0 -0.365211 1.289309 -1.707079 20 1 0 -0.409802 -1.402486 -1.629739 21 1 0 -2.870371 0.067179 1.229512 22 8 0 -1.775081 1.150466 -0.142873 23 8 0 -1.782523 -1.135107 -0.047847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411479 0.000000 3 C 2.400158 1.381369 0.000000 4 C 2.907772 2.509022 1.514200 0.000000 5 C 2.527350 2.935063 2.559291 1.557792 0.000000 6 C 1.384073 2.403117 2.732146 2.556769 1.515042 7 H 1.086912 2.167363 3.377749 3.993388 3.499123 8 H 2.167393 1.087213 2.145865 3.484509 4.022161 9 H 3.384839 2.135139 1.088652 2.222064 3.538124 10 H 3.864644 3.394631 2.159649 1.097650 2.203136 11 H 3.377195 3.818351 3.281244 2.205218 1.098925 12 H 2.134233 3.385319 3.815567 3.540868 2.216469 13 H 3.056199 3.573218 3.325362 2.182949 1.098364 14 H 3.421592 2.953358 2.123251 1.099091 2.180876 15 C 3.711447 3.666485 3.909941 4.832608 4.807243 16 C 3.172857 2.838086 2.307538 2.868641 3.160082 17 C 2.822749 3.139462 3.013154 3.239594 2.820809 18 H 4.769200 4.733645 4.831399 5.659184 5.617069 19 H 3.978572 3.472825 2.526682 2.788949 3.378308 20 H 3.456003 3.971024 3.724244 3.521503 2.768649 21 H 3.765217 3.701940 4.258635 5.369698 5.370924 22 O 3.590380 3.070347 2.916355 3.950000 4.346956 23 O 3.059035 3.513435 3.831237 4.397258 3.940613 6 7 8 9 10 6 C 0.000000 7 H 2.144696 0.000000 8 H 3.376931 2.490911 0.000000 9 H 3.812216 4.271065 2.461497 0.000000 10 H 3.361566 4.946948 4.294619 2.492687 0.000000 11 H 2.152627 4.281708 4.890897 4.156184 2.348057 12 H 1.089193 2.453866 4.265825 4.890032 4.259069 13 H 2.135708 3.914363 4.625943 4.269885 2.853905 14 H 3.230279 4.453399 3.820755 2.613364 1.748137 15 C 3.955894 3.866411 3.777911 4.261048 5.083107 16 C 3.009385 3.923115 3.431928 2.699185 2.890314 17 C 2.293306 3.418863 3.867689 3.743739 3.453561 18 H 4.861181 4.915952 4.842670 5.088570 5.749222 19 H 3.677328 4.846241 4.095450 2.646924 2.408372 20 H 2.510822 4.059727 4.813193 4.502544 3.594399 21 H 4.332860 3.661109 3.533365 4.576162 5.773269 22 O 3.870983 4.068328 3.219080 3.027356 4.075766 23 O 2.944536 3.216878 3.942336 4.501124 4.746564 11 12 13 14 15 11 H 0.000000 12 H 2.521867 0.000000 13 H 1.745125 2.561056 0.000000 14 H 2.939057 4.168953 2.285137 0.000000 15 C 4.923208 4.358167 5.828803 5.812988 0.000000 16 C 3.207375 3.756676 4.250402 3.920406 2.245127 17 C 2.720241 2.706663 3.863423 4.300372 2.248741 18 H 5.559290 5.164113 6.667330 6.686759 1.104462 19 H 3.268024 4.466287 4.430382 3.797807 3.169928 20 H 2.280397 2.626270 3.714634 4.561038 3.159506 21 H 5.656693 4.716260 6.317093 6.248958 1.093814 22 O 4.533268 4.574636 5.402266 4.895916 1.421660 23 O 3.973220 3.109749 4.896506 5.395716 1.419789 16 17 18 19 20 16 C 0.000000 17 C 1.383077 0.000000 18 H 2.865385 2.866412 0.000000 19 H 1.081095 2.214182 3.579681 0.000000 20 H 2.210280 1.081690 3.554746 2.693275 0.000000 21 H 3.088310 3.094197 1.807490 4.048826 4.048411 22 O 1.392567 2.262439 2.075433 2.110391 3.254585 23 O 2.257302 1.395398 2.073538 3.261842 2.111454 21 22 23 21 H 0.000000 22 O 2.063155 0.000000 23 O 2.064110 2.287559 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 -0.830539 0.733351 1.455364 2 6 0 -0.790529 -0.677399 1.476746 3 6 0 -1.082596 -1.362646 0.313426 4 6 0 -2.101819 -0.806376 -0.658453 5 6 0 -2.063073 0.748181 -0.751022 6 6 0 -1.121338 1.368715 0.260623 7 1 0 -0.405246 1.297998 2.281002 8 1 0 -0.323240 -1.191355 2.313120 9 1 0 -0.917297 -2.438007 0.275493 10 1 0 -1.977500 -1.261607 -1.649486 11 1 0 -1.791422 1.076260 -1.764040 12 1 0 -1.010194 2.450572 0.200842 13 1 0 -3.071929 1.147615 -0.580540 14 1 0 -3.096708 -1.121776 -0.313894 15 6 0 2.585316 -0.012321 0.210075 16 6 0 0.753294 -0.676803 -0.904713 17 6 0 0.754461 0.706057 -0.880218 18 1 0 3.494172 0.001769 -0.417315 19 1 0 0.429375 -1.320649 -1.710507 20 1 0 0.468235 1.372205 -1.682948 21 1 0 2.850077 -0.038624 1.271037 22 8 0 1.794905 -1.149670 -0.110555 23 8 0 1.796674 1.137300 -0.058661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539209 1.0000683 0.9286742 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 649.2896995304 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= 0.999990 0.004351 -0.000563 -0.000196 Ang= 0.50 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) = -500.490442204 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000018146 -0.000132154 -0.000786652 2 6 -0.000238889 -0.000279795 0.000780903 3 6 -0.000042980 0.000333776 -0.000725854 4 6 0.000415010 -0.000381121 0.000021849 5 6 -0.000257388 0.000462715 -0.000047301 6 6 0.000305850 -0.000091436 0.000680955 7 1 0.000081384 -0.000049730 0.000094792 8 1 0.000055979 -0.000040703 -0.000003073 9 1 0.000251393 0.000074301 0.000126505 10 1 -0.000260453 -0.000084426 -0.000080389 11 1 0.000269820 0.000040413 -0.000051787 12 1 -0.000345342 0.000070092 -0.000182310 13 1 0.000091264 0.000181890 0.000357950 14 1 0.000063008 -0.000077224 -0.000244682 15 6 0.000603941 0.000437024 -0.000778706 16 6 0.000830238 0.000299394 0.001119980 17 6 -0.002497370 -0.000196904 0.000078662 18 1 -0.000123295 0.000190877 0.000126596 19 1 -0.000435776 -0.000066015 -0.000195597 20 1 0.000309773 -0.000119017 0.000295876 21 1 0.000135805 -0.000225377 -0.000123000 22 8 -0.000551849 -0.000069239 -0.000229494 23 8 0.001321732 -0.000277342 -0.000235222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497370 RMS 0.000483820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447683 RMS 0.000199772 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00039 0.00296 0.00404 0.00481 Eigenvalues --- 0.01344 0.01444 0.01500 0.01602 0.02304 Eigenvalues --- 0.02374 0.02529 0.02836 0.03217 0.03513 Eigenvalues --- 0.03608 0.04079 0.04362 0.04645 0.05187 Eigenvalues --- 0.05190 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09189 0.09448 Eigenvalues --- 0.09549 0.10142 0.10658 0.10961 0.11800 Eigenvalues --- 0.11865 0.12633 0.14556 0.18569 0.18979 Eigenvalues --- 0.23119 0.25507 0.25790 0.25860 0.28643 Eigenvalues --- 0.29184 0.29884 0.30410 0.31509 0.31910 Eigenvalues --- 0.31968 0.32751 0.33968 0.35268 0.35272 Eigenvalues --- 0.35973 0.36065 0.37329 0.38793 0.39096 Eigenvalues --- 0.41527 0.41587 0.43837 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56258 -0.56107 0.17487 -0.17422 0.15656 D79 R21 D5 D11 D44 1 -0.15611 0.12377 0.11885 -0.11638 -0.11253 RFO step: Lambda0=2.330385183D-07 Lambda=-2.40930199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03349090 RMS(Int)= 0.00070399 Iteration 2 RMS(Cart)= 0.00088025 RMS(Int)= 0.00018698 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66731 0.00000 0.00000 0.00001 -0.00007 2.66724 R2 2.61552 -0.00052 0.00000 -0.00245 -0.00249 2.61303 R3 2.05397 0.00006 0.00000 0.00033 0.00033 2.05430 R4 2.61041 0.00068 0.00000 0.00291 0.00287 2.61328 R5 2.05453 -0.00005 0.00000 -0.00026 -0.00026 2.05427 R6 2.86142 0.00018 0.00000 0.00089 0.00095 2.86237 R7 2.05726 0.00003 0.00000 0.00044 0.00044 2.05769 R8 4.36062 0.00014 0.00000 -0.01852 -0.01853 4.34208 R9 2.94380 -0.00052 0.00000 -0.00070 -0.00057 2.94323 R10 2.07426 0.00006 0.00000 0.00099 0.00099 2.07525 R11 2.07698 -0.00005 0.00000 -0.00063 -0.00063 2.07635 R12 2.86302 0.00014 0.00000 -0.00083 -0.00078 2.86223 R13 2.07667 -0.00003 0.00000 -0.00087 -0.00087 2.07580 R14 2.07561 0.00009 0.00000 0.00063 0.00063 2.07624 R15 2.05828 -0.00003 0.00000 -0.00044 -0.00044 2.05783 R16 4.33372 0.00018 0.00000 0.02106 0.02104 4.35476 R17 2.08713 0.00002 0.00000 0.00009 0.00009 2.08722 R18 2.06701 -0.00017 0.00000 -0.00042 -0.00042 2.06659 R19 2.68655 -0.00049 0.00000 -0.00235 -0.00228 2.68427 R20 2.68301 0.00012 0.00000 0.00154 0.00160 2.68461 R21 2.61364 0.00034 0.00000 0.00081 0.00067 2.61431 R22 2.04297 -0.00003 0.00000 0.00065 0.00065 2.04362 R23 2.63157 -0.00029 0.00000 0.00121 0.00119 2.63276 R24 2.04410 -0.00005 0.00000 -0.00064 -0.00064 2.04346 R25 2.63692 -0.00145 0.00000 -0.00554 -0.00558 2.63134 A1 2.06900 0.00019 0.00000 0.00089 0.00065 2.06965 A2 2.09051 -0.00008 0.00000 -0.00044 -0.00034 2.09017 A3 2.09375 -0.00008 0.00000 0.00201 0.00209 2.09584 A4 2.06810 -0.00020 0.00000 0.00035 0.00011 2.06821 A5 2.09015 0.00008 0.00000 0.00006 0.00017 2.09032 A6 2.09928 0.00013 0.00000 -0.00185 -0.00175 2.09753 A7 2.09510 -0.00009 0.00000 0.00779 0.00751 2.10261 A8 2.07973 0.00006 0.00000 -0.00242 -0.00244 2.07729 A9 1.70007 -0.00011 0.00000 0.00072 0.00089 1.70095 A10 2.02943 0.00000 0.00000 -0.00512 -0.00480 2.02463 A11 1.65842 0.00013 0.00000 -0.00910 -0.00934 1.64908 A12 1.72581 0.00007 0.00000 0.00790 0.00796 1.73377 A13 1.96926 -0.00009 0.00000 0.00111 0.00011 1.96937 A14 1.92933 0.00003 0.00000 -0.00548 -0.00514 1.92419 A15 1.87828 0.00012 0.00000 0.00552 0.00580 1.88407 A16 1.93628 0.00001 0.00000 -0.00015 0.00012 1.93640 A17 1.90447 -0.00007 0.00000 0.00041 0.00071 1.90518 A18 1.84061 0.00001 0.00000 -0.00129 -0.00143 1.83918 A19 1.96548 0.00025 0.00000 0.00442 0.00342 1.96890 A20 1.93783 -0.00017 0.00000 -0.00122 -0.00096 1.93687 A21 1.90799 -0.00014 0.00000 -0.00261 -0.00229 1.90570 A22 1.91729 0.00003 0.00000 0.00399 0.00430 1.92159 A23 1.89478 -0.00008 0.00000 -0.00723 -0.00691 1.88786 A24 1.83544 0.00009 0.00000 0.00224 0.00210 1.83753 A25 2.11644 -0.00007 0.00000 -0.00712 -0.00738 2.10906 A26 2.07362 0.00002 0.00000 0.00318 0.00314 2.07676 A27 1.69604 0.00001 0.00000 -0.00025 -0.00008 1.69596 A28 2.01928 0.00007 0.00000 0.00338 0.00370 2.02299 A29 1.62873 0.00010 0.00000 0.01062 0.01035 1.63908 A30 1.74796 -0.00016 0.00000 -0.00939 -0.00931 1.73865 A31 1.93062 -0.00004 0.00000 -0.00067 -0.00067 1.92995 A32 1.91729 -0.00010 0.00000 0.00059 0.00060 1.91789 A33 1.91690 0.00014 0.00000 0.00102 0.00104 1.91794 A34 1.91144 -0.00010 0.00000 0.00116 0.00114 1.91258 A35 1.91507 -0.00038 0.00000 -0.00316 -0.00318 1.91189 A36 1.87158 0.00049 0.00000 0.00111 0.00112 1.87270 A37 1.86345 0.00003 0.00000 0.00680 0.00647 1.86992 A38 1.54887 0.00006 0.00000 0.00085 0.00102 1.54990 A39 1.76514 0.00022 0.00000 0.01606 0.01623 1.78137 A40 2.22548 -0.00007 0.00000 -0.00528 -0.00549 2.21999 A41 1.90581 -0.00003 0.00000 -0.00403 -0.00399 1.90182 A42 2.03414 -0.00005 0.00000 -0.00216 -0.00226 2.03188 A43 1.87237 -0.00013 0.00000 -0.00527 -0.00561 1.86677 A44 1.54558 -0.00008 0.00000 -0.00380 -0.00361 1.54197 A45 1.80157 -0.00013 0.00000 -0.01272 -0.01255 1.78902 A46 2.21727 0.00002 0.00000 0.00483 0.00461 2.22188 A47 1.89658 0.00031 0.00000 0.00470 0.00478 1.90137 A48 2.03112 -0.00017 0.00000 0.00202 0.00192 2.03303 A49 1.84712 -0.00047 0.00000 0.00043 0.00036 1.84748 A50 1.85050 -0.00036 0.00000 -0.00279 -0.00288 1.84762 D1 -0.03319 0.00005 0.00000 0.02753 0.02752 -0.00567 D2 2.86775 0.00008 0.00000 0.02060 0.02060 2.88836 D3 -2.91440 -0.00005 0.00000 0.01674 0.01672 -2.89768 D4 -0.01346 -0.00003 0.00000 0.00980 0.00980 -0.00366 D5 0.57625 -0.00004 0.00000 0.00147 0.00128 0.57753 D6 -2.98599 0.00002 0.00000 0.00081 0.00076 -2.98524 D7 -1.13977 -0.00015 0.00000 -0.00948 -0.00935 -1.14912 D8 -2.82621 0.00007 0.00000 0.01191 0.01174 -2.81447 D9 -0.10528 0.00013 0.00000 0.01125 0.01122 -0.09405 D10 1.74095 -0.00005 0.00000 0.00096 0.00111 1.74206 D11 -0.58381 -0.00004 0.00000 -0.00092 -0.00075 -0.58456 D12 2.98937 0.00006 0.00000 -0.00028 -0.00023 2.98913 D13 1.16504 0.00003 0.00000 -0.00936 -0.00947 1.15557 D14 2.79973 -0.00006 0.00000 0.00578 0.00592 2.80565 D15 0.08972 0.00004 0.00000 0.00641 0.00644 0.09616 D16 -1.73460 0.00001 0.00000 -0.00267 -0.00280 -1.73740 D17 0.63043 -0.00005 0.00000 -0.05732 -0.05730 0.57313 D18 2.81001 -0.00009 0.00000 -0.06093 -0.06102 2.74899 D19 -1.47151 0.00001 0.00000 -0.06224 -0.06219 -1.53370 D20 -2.93077 -0.00013 0.00000 -0.05741 -0.05735 -2.98812 D21 -0.75118 -0.00017 0.00000 -0.06102 -0.06107 -0.81226 D22 1.25048 -0.00007 0.00000 -0.06232 -0.06224 1.18824 D23 -1.14202 0.00002 0.00000 -0.05425 -0.05415 -1.19617 D24 1.03756 -0.00002 0.00000 -0.05786 -0.05787 0.97969 D25 3.03922 0.00008 0.00000 -0.05917 -0.05904 2.98018 D26 -0.95521 -0.00001 0.00000 -0.02974 -0.02992 -0.98513 D27 3.07627 0.00004 0.00000 -0.02589 -0.02585 3.05042 D28 1.03724 0.00006 0.00000 -0.02507 -0.02505 1.01219 D29 1.16031 -0.00010 0.00000 -0.02350 -0.02397 1.13634 D30 -1.09139 -0.00005 0.00000 -0.01965 -0.01990 -1.11129 D31 -3.13042 -0.00003 0.00000 -0.01883 -0.01910 3.13366 D32 -3.07008 -0.00006 0.00000 -0.02936 -0.02959 -3.09967 D33 0.96140 -0.00002 0.00000 -0.02551 -0.02552 0.93588 D34 -1.07763 0.00001 0.00000 -0.02468 -0.02472 -1.10235 D35 -0.10951 0.00004 0.00000 0.07985 0.07988 -0.02963 D36 2.04878 0.00014 0.00000 0.08744 0.08734 2.13613 D37 -2.21719 0.00007 0.00000 0.08791 0.08798 -2.12921 D38 -2.28530 0.00007 0.00000 0.08638 0.08650 -2.19880 D39 -0.12701 0.00016 0.00000 0.09396 0.09396 -0.03305 D40 1.89020 0.00009 0.00000 0.09444 0.09460 1.98480 D41 1.97737 0.00009 0.00000 0.08778 0.08774 2.06512 D42 -2.14752 0.00019 0.00000 0.09537 0.09521 -2.05231 D43 -0.13031 0.00012 0.00000 0.09584 0.09585 -0.03447 D44 -0.46942 -0.00007 0.00000 -0.05862 -0.05863 -0.52805 D45 3.08051 -0.00013 0.00000 -0.05804 -0.05810 3.02241 D46 1.28398 -0.00001 0.00000 -0.05346 -0.05356 1.23042 D47 -2.63907 -0.00006 0.00000 -0.06323 -0.06312 -2.70219 D48 0.91086 -0.00011 0.00000 -0.06264 -0.06259 0.84827 D49 -0.88567 0.00000 0.00000 -0.05806 -0.05805 -0.94372 D50 1.64581 -0.00014 0.00000 -0.06405 -0.06408 1.58173 D51 -1.08744 -0.00019 0.00000 -0.06347 -0.06356 -1.15100 D52 -2.88397 -0.00007 0.00000 -0.05889 -0.05902 -2.94299 D53 1.03874 0.00009 0.00000 -0.03104 -0.03087 1.00787 D54 -3.00082 0.00005 0.00000 -0.02845 -0.02848 -3.02930 D55 -0.96264 -0.00016 0.00000 -0.02846 -0.02845 -0.99109 D56 -1.09213 0.00014 0.00000 -0.02572 -0.02527 -1.11741 D57 1.15149 0.00010 0.00000 -0.02313 -0.02289 1.12861 D58 -3.09351 -0.00010 0.00000 -0.02314 -0.02286 -3.11637 D59 -3.13151 0.00007 0.00000 -0.03018 -0.02995 3.12172 D60 -0.88789 0.00004 0.00000 -0.02758 -0.02756 -0.91545 D61 1.15030 -0.00017 0.00000 -0.02760 -0.02753 1.12276 D62 -1.78752 -0.00035 0.00000 -0.00004 -0.00003 -1.78754 D63 2.37196 -0.00018 0.00000 -0.00033 -0.00031 2.37165 D64 0.29494 0.00005 0.00000 0.00216 0.00222 0.29716 D65 1.78303 0.00001 0.00000 0.00072 0.00071 1.78374 D66 -2.37435 -0.00020 0.00000 -0.00151 -0.00152 -2.37587 D67 -0.29967 -0.00024 0.00000 -0.00121 -0.00126 -0.30093 D68 -0.04883 0.00007 0.00000 0.03557 0.03558 -0.01325 D69 -1.82269 0.00028 0.00000 0.04277 0.04295 -1.77974 D70 1.88801 0.00000 0.00000 0.02054 0.02063 1.90864 D71 1.72580 0.00015 0.00000 0.04000 0.03983 1.76563 D72 -0.04806 0.00035 0.00000 0.04720 0.04720 -0.00086 D73 -2.62054 0.00008 0.00000 0.02498 0.02488 -2.59566 D74 -1.94374 -0.00018 0.00000 0.01575 0.01567 -1.92807 D75 2.56559 0.00002 0.00000 0.02295 0.02304 2.58863 D76 -0.00690 -0.00025 0.00000 0.00072 0.00072 -0.00617 D77 -2.13952 0.00001 0.00000 -0.01523 -0.01502 -2.15454 D78 -0.17908 0.00014 0.00000 -0.00172 -0.00176 -0.18083 D79 2.49944 -0.00015 0.00000 -0.02397 -0.02401 2.47543 D80 2.17428 0.00014 0.00000 -0.00994 -0.01017 2.16412 D81 0.19041 0.00021 0.00000 0.00012 0.00016 0.19057 D82 -2.45040 -0.00007 0.00000 -0.02034 -0.02030 -2.47069 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.159192 0.001800 NO RMS Displacement 0.033468 0.001200 NO Predicted change in Energy=-1.400719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790277 -0.706625 1.529812 2 6 0 0.779533 0.704778 1.527978 3 6 0 1.100748 1.365571 0.356419 4 6 0 2.119855 0.781772 -0.600097 5 6 0 2.111547 -0.775621 -0.615634 6 6 0 1.114632 -1.367238 0.359170 7 1 0 0.329005 -1.248645 2.351519 8 1 0 0.307093 1.241958 2.346495 9 1 0 0.957304 2.443572 0.301600 10 1 0 1.967940 1.185297 -1.610087 11 1 0 1.922008 -1.157737 -1.627903 12 1 0 0.983237 -2.447063 0.308738 13 1 0 3.111513 -1.144750 -0.349266 14 1 0 3.114002 1.134014 -0.292095 15 6 0 -2.578545 0.007459 0.174204 16 6 0 -0.714232 0.684742 -0.877228 17 6 0 -0.719038 -0.698637 -0.866012 18 1 0 -3.468687 0.001494 -0.479667 19 1 0 -0.383214 1.330895 -1.678740 20 1 0 -0.393753 -1.361548 -1.655987 21 1 0 -2.874894 0.018820 1.226814 22 8 0 -1.779494 1.147503 -0.107768 23 8 0 -1.782242 -1.140576 -0.082945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411445 0.000000 3 C 2.401507 1.382888 0.000000 4 C 2.918838 2.516168 1.514702 0.000000 5 C 2.520606 2.925905 2.559551 1.557492 0.000000 6 C 1.382757 2.402427 2.732845 2.559085 1.514627 7 H 1.087088 2.167269 3.377889 4.005219 3.493595 8 H 2.167352 1.087075 2.146059 3.490026 4.012591 9 H 3.385283 2.135184 1.088884 2.219496 3.540734 10 H 3.850354 3.389789 2.156772 1.098176 2.203352 11 H 3.384594 3.838463 3.313470 2.203911 1.098466 12 H 2.134802 3.385579 3.814742 3.541647 2.218393 13 H 3.018447 3.518939 3.292852 2.181236 1.098699 14 H 3.479510 2.991096 2.127764 1.098757 2.180894 15 C 3.700884 3.687227 3.926177 4.824320 4.820168 16 C 3.161216 2.831387 2.297731 2.849257 3.191570 17 C 2.831619 3.153804 3.011131 3.212731 2.842680 18 H 4.762165 4.751065 4.841434 5.644036 5.635727 19 H 3.977860 3.468003 2.518971 2.780353 3.433866 20 H 3.461238 3.972901 3.704118 3.467990 2.775280 21 H 3.748541 3.730426 4.286847 5.372823 5.374975 22 O 3.566957 3.069249 2.925545 3.947286 4.369958 23 O 3.067108 3.544446 3.845185 4.380552 3.946967 6 7 8 9 10 6 C 0.000000 7 H 2.144931 0.000000 8 H 3.377793 2.490705 0.000000 9 H 3.814491 4.269589 2.459318 0.000000 10 H 3.334898 4.929960 4.291406 2.501837 0.000000 11 H 2.155043 4.287391 4.915519 4.197983 2.343552 12 H 1.088958 2.457067 4.268314 4.890709 4.224402 13 H 2.130473 3.879096 4.563801 4.235599 2.885576 14 H 3.267704 4.519067 3.853900 2.592057 1.747338 15 C 3.945067 3.843480 3.817033 4.295708 5.024094 16 C 3.013975 3.905271 3.427242 2.697620 2.825188 17 C 2.304440 3.428325 3.890894 3.747922 3.364923 18 H 4.856325 4.899075 4.876726 5.115029 5.677690 19 H 3.698181 4.837796 4.084966 2.637572 2.356658 20 H 2.517165 4.073725 4.825899 4.487365 3.473633 21 H 4.311645 3.624418 3.588146 4.628303 5.732515 22 O 3.862372 4.029316 3.222758 3.055722 4.037530 23 O 2.939170 3.224230 3.992990 4.527594 4.669659 11 12 13 14 15 11 H 0.000000 12 H 2.508831 0.000000 13 H 1.746426 2.580416 0.000000 14 H 2.908153 4.210139 2.279483 0.000000 15 C 4.986005 4.327709 5.829096 5.821653 0.000000 16 C 3.302726 3.754480 4.273419 3.898667 2.244969 17 C 2.786822 2.708279 3.890908 4.287212 2.244635 18 H 5.632216 5.141658 6.680563 6.682034 1.104508 19 H 3.392628 4.482212 4.484355 3.767236 3.162967 20 H 2.324883 2.633361 3.747187 4.515792 3.161818 21 H 5.704732 4.669970 6.298809 6.278345 1.093590 22 O 4.618014 4.552699 5.406912 4.896984 1.420455 23 O 4.013559 3.083537 4.900998 5.402842 1.420636 16 17 18 19 20 16 C 0.000000 17 C 1.383432 0.000000 18 H 2.865642 2.863567 0.000000 19 H 1.081438 2.211855 3.567244 0.000000 20 H 2.212798 1.081352 3.563262 2.692561 0.000000 21 H 3.088512 3.089075 1.806922 4.046264 4.046236 22 O 1.393198 2.260029 2.074854 2.109782 3.257698 23 O 2.259052 1.392447 2.075045 3.257608 2.109785 21 22 23 21 H 0.000000 22 O 2.062750 0.000000 23 O 2.062416 2.288216 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 -0.820142 0.716800 1.462019 2 6 0 -0.806977 -0.694553 1.471285 3 6 0 -1.093550 -1.364834 0.296135 4 6 0 -2.085953 -0.790253 -0.693469 5 6 0 -2.079824 0.766989 -0.720671 6 6 0 -1.112101 1.367886 0.277593 7 1 0 -0.383397 1.265920 2.292369 8 1 0 -0.357163 -1.224603 2.307016 9 1 0 -0.946789 -2.442946 0.253670 10 1 0 -1.904626 -1.201149 -1.695605 11 1 0 -1.862145 1.141765 -1.730020 12 1 0 -0.981138 2.447544 0.222671 13 1 0 -3.087596 1.136232 -0.485737 14 1 0 -3.087882 -1.142033 -0.411237 15 6 0 2.587153 -0.001162 0.208461 16 6 0 0.754716 -0.689950 -0.890461 17 6 0 0.756875 0.693480 -0.889691 18 1 0 3.495565 0.001526 -0.419806 19 1 0 0.447771 -1.342800 -1.696115 20 1 0 0.453130 1.349754 -1.693660 21 1 0 2.853392 -0.003966 1.269144 22 8 0 1.798384 -1.144830 -0.087441 23 8 0 1.796577 1.143373 -0.080046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534273 0.9990024 0.9273978 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 649.1382279251 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= 0.999994 -0.003521 0.000333 0.000222 Ang= -0.41 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) = -500.490580170 A.U. after 11 cycles NFock= 11 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 0.000023279 -0.000008866 -0.000011269 2 6 -0.000019263 -0.000005142 -0.000015380 3 6 -0.000000887 -0.000035099 0.000022843 4 6 0.000002709 0.000043169 0.000018908 5 6 -0.000016279 -0.000054638 -0.000011448 6 6 -0.000010243 0.000033905 0.000013360 7 1 0.000001317 0.000000723 0.000000756 8 1 -0.000000547 -0.000001704 -0.000001376 9 1 0.000028126 0.000005549 0.000011995 10 1 -0.000054045 -0.000007275 0.000003645 11 1 0.000049057 -0.000028234 -0.000001240 12 1 -0.000021346 0.000003662 -0.000005079 13 1 -0.000012168 0.000001787 0.000038082 14 1 0.000000605 0.000037150 -0.000058008 15 6 0.000007634 0.000023292 -0.000026821 16 6 0.000037464 -0.000016551 0.000001054 17 6 -0.000047895 0.000037596 -0.000017177 18 1 -0.000003160 -0.000002663 0.000001648 19 1 -0.000023001 -0.000002703 -0.000010851 20 1 0.000019972 0.000008691 0.000000858 21 1 0.000001125 -0.000000885 0.000002385 22 8 0.000013153 -0.000006888 0.000040162 23 8 0.000024391 -0.000024877 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058008 RMS 0.000022651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053087 RMS 0.000011332 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00048 0.00085 0.00312 0.00441 Eigenvalues --- 0.01344 0.01445 0.01499 0.01603 0.02303 Eigenvalues --- 0.02374 0.02529 0.02836 0.03216 0.03512 Eigenvalues --- 0.03610 0.04080 0.04363 0.04646 0.05188 Eigenvalues --- 0.05190 0.05474 0.07199 0.07200 0.07503 Eigenvalues --- 0.07546 0.07941 0.08524 0.09189 0.09444 Eigenvalues --- 0.09553 0.10090 0.10656 0.10960 0.11803 Eigenvalues --- 0.11867 0.12633 0.14565 0.18597 0.18977 Eigenvalues --- 0.23118 0.25515 0.25762 0.25890 0.28659 Eigenvalues --- 0.29174 0.29885 0.30412 0.31511 0.31910 Eigenvalues --- 0.31958 0.32739 0.33962 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37292 0.38793 0.39090 Eigenvalues --- 0.41545 0.41580 0.43840 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56201 -0.56126 0.17520 -0.17494 -0.15422 D82 R21 D5 D11 D44 1 0.15376 0.12385 0.11821 -0.11717 -0.11280 RFO step: Lambda0=8.614293306D-11 Lambda=-1.53215121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443363 RMS(Int)= 0.00012339 Iteration 2 RMS(Cart)= 0.00015586 RMS(Int)= 0.00003404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 -0.00001 0.00000 -0.00006 -0.00004 2.66721 R2 2.61303 -0.00002 0.00000 0.00035 0.00036 2.61340 R3 2.05430 0.00000 0.00000 -0.00008 -0.00008 2.05421 R4 2.61328 -0.00001 0.00000 -0.00094 -0.00093 2.61235 R5 2.05427 0.00000 0.00000 0.00005 0.00005 2.05432 R6 2.86237 -0.00002 0.00000 -0.00044 -0.00044 2.86193 R7 2.05769 0.00000 0.00000 0.00007 0.00007 2.05776 R8 4.34208 -0.00002 0.00000 0.01464 0.01463 4.35671 R9 2.94323 0.00005 0.00000 0.00077 0.00075 2.94399 R10 2.07525 0.00000 0.00000 0.00031 0.00031 2.07556 R11 2.07635 0.00000 0.00000 -0.00001 -0.00001 2.07634 R12 2.86223 -0.00002 0.00000 0.00016 0.00016 2.86239 R13 2.07580 0.00000 0.00000 -0.00029 -0.00029 2.07551 R14 2.07624 0.00000 0.00000 -0.00004 -0.00004 2.07621 R15 2.05783 0.00000 0.00000 -0.00002 -0.00002 2.05781 R16 4.35476 0.00000 0.00000 -0.01419 -0.01419 4.34057 R17 2.08722 0.00000 0.00000 0.00014 0.00014 2.08736 R18 2.06659 0.00000 0.00000 -0.00019 -0.00019 2.06640 R19 2.68427 -0.00002 0.00000 0.00077 0.00078 2.68505 R20 2.68461 0.00001 0.00000 -0.00109 -0.00107 2.68354 R21 2.61431 -0.00002 0.00000 -0.00015 -0.00019 2.61412 R22 2.04362 0.00000 0.00000 -0.00021 -0.00021 2.04341 R23 2.63276 0.00000 0.00000 -0.00165 -0.00166 2.63110 R24 2.04346 0.00000 0.00000 0.00027 0.00027 2.04373 R25 2.63134 -0.00002 0.00000 0.00206 0.00205 2.63340 A1 2.06965 0.00000 0.00000 -0.00128 -0.00132 2.06834 A2 2.09017 0.00000 0.00000 0.00019 0.00021 2.09038 A3 2.09584 0.00000 0.00000 0.00112 0.00114 2.09699 A4 2.06821 0.00000 0.00000 0.00130 0.00126 2.06947 A5 2.09032 0.00000 0.00000 -0.00020 -0.00018 2.09014 A6 2.09753 0.00000 0.00000 -0.00109 -0.00108 2.09646 A7 2.10261 0.00001 0.00000 0.00474 0.00467 2.10728 A8 2.07729 0.00000 0.00000 -0.00012 -0.00011 2.07717 A9 1.70095 0.00000 0.00000 -0.00412 -0.00409 1.69686 A10 2.02463 -0.00001 0.00000 -0.00095 -0.00092 2.02370 A11 1.64908 -0.00001 0.00000 -0.00725 -0.00727 1.64182 A12 1.73377 0.00000 0.00000 0.00275 0.00276 1.73654 A13 1.96937 -0.00001 0.00000 -0.00007 -0.00026 1.96911 A14 1.92419 -0.00001 0.00000 -0.00174 -0.00168 1.92251 A15 1.88407 0.00000 0.00000 0.00213 0.00219 1.88626 A16 1.93640 0.00001 0.00000 0.00039 0.00045 1.93685 A17 1.90518 0.00001 0.00000 0.00063 0.00069 1.90587 A18 1.83918 -0.00001 0.00000 -0.00135 -0.00137 1.83781 A19 1.96890 -0.00001 0.00000 0.00025 0.00006 1.96895 A20 1.93687 0.00001 0.00000 -0.00019 -0.00014 1.93673 A21 1.90570 0.00001 0.00000 0.00022 0.00028 1.90598 A22 1.92159 0.00000 0.00000 0.00107 0.00113 1.92272 A23 1.88786 0.00000 0.00000 -0.00217 -0.00212 1.88574 A24 1.83753 -0.00001 0.00000 0.00080 0.00077 1.83830 A25 2.10906 0.00001 0.00000 -0.00365 -0.00373 2.10533 A26 2.07676 0.00000 0.00000 -0.00009 -0.00009 2.07667 A27 1.69596 0.00000 0.00000 0.00469 0.00471 1.70068 A28 2.02299 -0.00001 0.00000 0.00037 0.00040 2.02339 A29 1.63908 0.00000 0.00000 0.00627 0.00625 1.64533 A30 1.73865 0.00000 0.00000 -0.00289 -0.00288 1.73577 A31 1.92995 0.00000 0.00000 0.00031 0.00031 1.93026 A32 1.91789 0.00001 0.00000 0.00024 0.00025 1.91814 A33 1.91794 0.00000 0.00000 -0.00007 -0.00006 1.91788 A34 1.91258 0.00000 0.00000 -0.00121 -0.00121 1.91137 A35 1.91189 -0.00001 0.00000 0.00109 0.00109 1.91298 A36 1.87270 0.00000 0.00000 -0.00038 -0.00039 1.87231 A37 1.86992 0.00001 0.00000 -0.00369 -0.00376 1.86617 A38 1.54990 0.00001 0.00000 -0.00721 -0.00717 1.54272 A39 1.78137 -0.00002 0.00000 0.00353 0.00357 1.78494 A40 2.21999 0.00000 0.00000 0.00236 0.00233 2.22232 A41 1.90182 0.00000 0.00000 0.00031 0.00030 1.90212 A42 2.03188 0.00000 0.00000 0.00182 0.00182 2.03370 A43 1.86677 0.00000 0.00000 0.00379 0.00373 1.87049 A44 1.54197 0.00001 0.00000 0.00655 0.00658 1.54855 A45 1.78902 -0.00002 0.00000 -0.00416 -0.00412 1.78490 A46 2.22188 0.00000 0.00000 -0.00228 -0.00231 2.21957 A47 1.90137 0.00001 0.00000 -0.00061 -0.00062 1.90075 A48 2.03303 0.00000 0.00000 -0.00089 -0.00089 2.03214 A49 1.84748 -0.00001 0.00000 -0.00156 -0.00162 1.84586 A50 1.84762 -0.00001 0.00000 -0.00100 -0.00103 1.84659 D1 -0.00567 0.00000 0.00000 0.00484 0.00484 -0.00083 D2 2.88836 0.00000 0.00000 0.00468 0.00468 2.89304 D3 -2.89768 0.00000 0.00000 0.00452 0.00452 -2.89316 D4 -0.00366 0.00000 0.00000 0.00436 0.00436 0.00071 D5 0.57753 0.00000 0.00000 0.00576 0.00573 0.58326 D6 -2.98524 0.00000 0.00000 -0.00321 -0.00322 -2.98846 D7 -1.14912 0.00000 0.00000 -0.00379 -0.00377 -1.15289 D8 -2.81447 0.00000 0.00000 0.00594 0.00591 -2.80856 D9 -0.09405 0.00000 0.00000 -0.00304 -0.00304 -0.09710 D10 1.74206 0.00000 0.00000 -0.00362 -0.00359 1.73847 D11 -0.58456 0.00000 0.00000 0.00605 0.00609 -0.57847 D12 2.98913 0.00000 0.00000 -0.00327 -0.00326 2.98587 D13 1.15557 0.00000 0.00000 -0.00397 -0.00399 1.15158 D14 2.80565 0.00000 0.00000 0.00608 0.00611 2.81177 D15 0.09616 0.00000 0.00000 -0.00324 -0.00323 0.09293 D16 -1.73740 0.00000 0.00000 -0.00394 -0.00397 -1.74137 D17 0.57313 -0.00002 0.00000 -0.02842 -0.02842 0.54471 D18 2.74899 -0.00001 0.00000 -0.02929 -0.02932 2.71967 D19 -1.53370 -0.00003 0.00000 -0.03062 -0.03063 -1.56433 D20 -2.98812 -0.00001 0.00000 -0.01922 -0.01921 -3.00732 D21 -0.81226 -0.00001 0.00000 -0.02009 -0.02010 -0.83236 D22 1.18824 -0.00002 0.00000 -0.02143 -0.02141 1.16683 D23 -1.19617 -0.00002 0.00000 -0.02005 -0.02001 -1.21618 D24 0.97969 -0.00001 0.00000 -0.02092 -0.02091 0.95878 D25 2.98018 -0.00003 0.00000 -0.02225 -0.02222 2.95797 D26 -0.98513 0.00000 0.00000 -0.01413 -0.01411 -0.99925 D27 3.05042 0.00000 0.00000 -0.01311 -0.01312 3.03730 D28 1.01219 0.00000 0.00000 -0.01363 -0.01364 0.99855 D29 1.13634 0.00001 0.00000 -0.01145 -0.01146 1.12488 D30 -1.11129 0.00001 0.00000 -0.01043 -0.01047 -1.12176 D31 3.13366 0.00001 0.00000 -0.01095 -0.01099 3.12268 D32 -3.09967 0.00000 0.00000 -0.01359 -0.01358 -3.11325 D33 0.93588 0.00000 0.00000 -0.01257 -0.01258 0.92330 D34 -1.10235 0.00000 0.00000 -0.01308 -0.01310 -1.11545 D35 -0.02963 0.00002 0.00000 0.03642 0.03641 0.00679 D36 2.13613 0.00002 0.00000 0.03786 0.03784 2.17397 D37 -2.12921 0.00002 0.00000 0.03885 0.03886 -2.09035 D38 -2.19880 0.00002 0.00000 0.03846 0.03848 -2.16032 D39 -0.03305 0.00002 0.00000 0.03991 0.03991 0.00686 D40 1.98480 0.00003 0.00000 0.04090 0.04093 2.02573 D41 2.06512 0.00002 0.00000 0.03950 0.03949 2.10460 D42 -2.05231 0.00002 0.00000 0.04094 0.04091 -2.01140 D43 -0.03447 0.00002 0.00000 0.04193 0.04193 0.00747 D44 -0.52805 -0.00001 0.00000 -0.02797 -0.02797 -0.55602 D45 3.02241 -0.00001 0.00000 -0.01919 -0.01920 3.00320 D46 1.23042 -0.00001 0.00000 -0.01921 -0.01924 1.21117 D47 -2.70219 -0.00002 0.00000 -0.02872 -0.02869 -2.73088 D48 0.84827 -0.00002 0.00000 -0.01993 -0.01992 0.82834 D49 -0.94372 -0.00001 0.00000 -0.01996 -0.01996 -0.96368 D50 1.58173 -0.00001 0.00000 -0.02903 -0.02903 1.55270 D51 -1.15100 -0.00001 0.00000 -0.02024 -0.02026 -1.17126 D52 -2.94299 0.00000 0.00000 -0.02027 -0.02030 -2.96329 D53 1.00787 -0.00001 0.00000 -0.01423 -0.01425 0.99362 D54 -3.02930 0.00000 0.00000 -0.01347 -0.01346 -3.04276 D55 -0.99109 -0.00001 0.00000 -0.01318 -0.01318 -1.00427 D56 -1.11741 -0.00002 0.00000 -0.01244 -0.01243 -1.12983 D57 1.12861 -0.00002 0.00000 -0.01168 -0.01164 1.11697 D58 -3.11637 -0.00002 0.00000 -0.01140 -0.01136 -3.12773 D59 3.12172 -0.00001 0.00000 -0.01376 -0.01377 3.10795 D60 -0.91545 -0.00001 0.00000 -0.01300 -0.01299 -0.92844 D61 1.12276 -0.00001 0.00000 -0.01272 -0.01270 1.11006 D62 -1.78754 0.00000 0.00000 0.01256 0.01256 -1.77498 D63 2.37165 0.00000 0.00000 0.01280 0.01280 2.38445 D64 0.29716 0.00001 0.00000 0.01238 0.01239 0.30955 D65 1.78374 0.00000 0.00000 -0.00587 -0.00588 1.77787 D66 -2.37587 0.00000 0.00000 -0.00484 -0.00484 -2.38070 D67 -0.30093 -0.00001 0.00000 -0.00590 -0.00591 -0.30684 D68 -0.01325 0.00000 0.00000 0.01652 0.01651 0.00326 D69 -1.77974 0.00000 0.00000 0.00562 0.00565 -1.77409 D70 1.90864 -0.00001 0.00000 0.01327 0.01328 1.92192 D71 1.76563 0.00002 0.00000 0.00486 0.00483 1.77046 D72 -0.00086 0.00001 0.00000 -0.00603 -0.00603 -0.00690 D73 -2.59566 0.00000 0.00000 0.00161 0.00160 -2.59407 D74 -1.92807 0.00002 0.00000 0.01407 0.01406 -1.91401 D75 2.58863 0.00001 0.00000 0.00318 0.00320 2.59182 D76 -0.00617 0.00000 0.00000 0.01082 0.01083 0.00465 D77 -2.15454 -0.00001 0.00000 -0.01169 -0.01163 -2.16617 D78 -0.18083 -0.00001 0.00000 -0.01407 -0.01408 -0.19491 D79 2.47543 -0.00001 0.00000 -0.00572 -0.00572 2.46971 D80 2.16412 0.00000 0.00000 -0.00077 -0.00082 2.16330 D81 0.19057 0.00000 0.00000 -0.00286 -0.00285 0.18771 D82 -2.47069 -0.00001 0.00000 0.00436 0.00437 -2.46632 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.070472 0.001800 NO RMS Displacement 0.014432 0.001200 NO Predicted change in Energy=-7.892101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785695 -0.704327 1.530110 2 6 0 0.788802 0.707094 1.529930 3 6 0 1.111944 1.367377 0.359193 4 6 0 2.115157 0.778061 -0.610281 5 6 0 2.115234 -0.779828 -0.607142 6 6 0 1.105286 -1.365217 0.358089 7 1 0 0.318442 -1.242929 2.350625 8 1 0 0.324418 1.247760 2.350790 9 1 0 0.975593 2.446442 0.306514 10 1 0 1.938985 1.169145 -1.621405 11 1 0 1.946036 -1.174875 -1.617883 12 1 0 0.966574 -2.444035 0.305960 13 1 0 3.111716 -1.140598 -0.317372 14 1 0 3.113837 1.139989 -0.329387 15 6 0 -2.580332 -0.002666 0.171578 16 6 0 -0.718569 0.692270 -0.869082 17 6 0 -0.715254 -0.691060 -0.869522 18 1 0 -3.465157 -0.001796 -0.489625 19 1 0 -0.389980 1.349027 -1.662788 20 1 0 -0.388281 -1.343475 -1.667691 21 1 0 -2.884933 -0.003950 1.221785 22 8 0 -1.780529 1.142395 -0.089222 23 8 0 -1.780093 -1.145365 -0.093853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411424 0.000000 3 C 2.401966 1.382396 0.000000 4 C 2.923391 2.518880 1.514467 0.000000 5 C 2.518178 2.921889 2.559469 1.557891 0.000000 6 C 1.382950 2.401635 2.732603 2.559535 1.514710 7 H 1.087043 2.167342 3.377743 4.009932 3.491606 8 H 2.167241 1.087098 2.144986 3.492178 4.008428 9 H 3.385349 2.134705 1.088920 2.218697 3.541520 10 H 3.843439 3.386344 2.155472 1.098341 2.204152 11 H 3.387871 3.845741 3.326798 2.204046 1.098311 12 H 2.134912 3.385162 3.814555 3.541277 2.218730 13 H 3.002316 3.496058 3.278226 2.181783 1.098680 14 H 3.504208 3.008363 2.129184 1.098752 2.181754 15 C 3.697036 3.701344 3.942731 4.823739 4.822731 16 C 3.157438 2.833310 2.305474 2.846812 3.204079 17 C 2.830417 3.158226 3.014226 3.199492 2.844009 18 H 4.758427 4.762069 4.852318 5.635836 5.635593 19 H 3.974050 3.463388 2.518834 2.776596 3.452899 20 H 3.465928 3.976825 3.702385 3.447641 2.776697 21 H 3.749547 3.754579 4.312729 5.382277 5.380393 22 O 3.552200 3.067996 2.935659 3.947228 4.374946 23 O 3.068394 3.559143 3.857850 4.374841 3.945967 6 7 8 9 10 6 C 0.000000 7 H 2.145758 0.000000 8 H 3.377612 2.490697 0.000000 9 H 3.814214 4.268688 2.457627 0.000000 10 H 3.322114 4.921512 4.288512 2.505291 0.000000 11 H 2.155819 4.289843 4.924345 4.214143 2.344033 12 H 1.088947 2.458330 4.268846 4.890485 4.208965 13 H 2.128958 3.864073 4.537883 4.221270 2.900123 14 H 3.283742 4.546977 3.869861 2.585204 1.746550 15 C 3.933842 3.832674 3.840586 4.319831 5.001215 16 C 3.010921 3.897037 3.429864 2.707274 2.802854 17 C 2.296929 3.426723 3.900045 3.753125 3.327263 18 H 4.844222 4.891120 4.897981 5.133027 5.644181 19 H 3.699579 4.829864 4.077919 2.635765 2.336268 20 H 2.516942 4.081229 4.834317 4.485656 3.425137 21 H 4.303588 3.615378 3.625101 4.663239 5.721020 22 O 3.849173 4.006033 3.224214 3.074630 4.022820 23 O 2.928822 3.223172 4.016502 4.544796 4.639171 11 12 13 14 15 11 H 0.000000 12 H 2.504253 0.000000 13 H 1.746801 2.586334 0.000000 14 H 2.895268 4.226066 2.280620 0.000000 15 C 5.006422 4.308003 5.825236 5.829253 0.000000 16 C 3.338720 3.749245 4.281924 3.896032 2.243228 17 C 2.806526 2.698745 3.892641 4.278601 2.244168 18 H 5.650672 5.122278 6.676961 6.679260 1.104583 19 H 3.439342 4.483696 4.502250 3.754782 3.160636 20 H 2.340928 2.634798 3.756926 4.497053 3.160027 21 H 5.724775 4.650469 6.294504 6.300792 1.093490 22 O 4.646916 4.534890 5.403533 4.900255 1.420868 23 O 4.025864 3.064405 4.896915 5.406373 1.420070 16 17 18 19 20 16 C 0.000000 17 C 1.383334 0.000000 18 H 2.858227 2.860310 0.000000 19 H 1.081328 2.212924 3.557774 0.000000 20 H 2.211588 1.081495 3.557402 2.692507 0.000000 21 H 3.090240 3.090824 1.807094 4.046740 4.046810 22 O 1.392319 2.259477 2.075445 2.110079 3.257218 23 O 2.259361 1.393534 2.074567 3.258215 2.110297 21 22 23 21 H 0.000000 22 O 2.062173 0.000000 23 O 2.062621 2.287765 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 -0.813238 0.700395 1.469249 2 6 0 -0.818026 -0.711013 1.464416 3 6 0 -1.108439 -1.367131 0.282812 4 6 0 -2.082891 -0.773426 -0.712963 5 6 0 -2.081195 0.784443 -0.704789 6 6 0 -1.098484 1.365442 0.290735 7 1 0 -0.368931 1.235769 2.304491 8 1 0 -0.377887 -1.254898 2.296431 9 1 0 -0.971930 -2.446196 0.230554 10 1 0 -1.878423 -1.161501 -1.719911 11 1 0 -1.882769 1.182503 -1.709012 12 1 0 -0.957053 2.444242 0.246071 13 1 0 -3.085103 1.145568 -0.442386 14 1 0 -3.089607 -1.134965 -0.461831 15 6 0 2.589322 -0.001249 0.204987 16 6 0 0.757164 -0.690456 -0.890578 17 6 0 0.755517 0.692872 -0.886639 18 1 0 3.492642 -0.001143 -0.430716 19 1 0 0.450558 -1.344248 -1.695451 20 1 0 0.452219 1.348256 -1.691693 21 1 0 2.863850 -0.003717 1.263452 22 8 0 1.795912 -1.144440 -0.082214 23 8 0 1.798344 1.143322 -0.079458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536464 0.9987242 0.9271407 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 649.1225412659 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= 0.999988 -0.004668 0.000215 0.001363 Ang= -0.56 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) = -500.490584684 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014283 -0.000032409 -0.000102280 2 6 -0.000015017 -0.000017431 0.000146383 3 6 -0.000017470 0.000111782 -0.000123983 4 6 0.000045768 -0.000097141 -0.000026070 5 6 -0.000046697 0.000105147 -0.000014752 6 6 0.000054475 -0.000065539 0.000089184 7 1 -0.000008938 -0.000004993 -0.000000304 8 1 -0.000005975 -0.000004935 -0.000009424 9 1 0.000024077 0.000007898 0.000019166 10 1 0.000000538 -0.000015028 -0.000012110 11 1 -0.000002544 0.000037041 -0.000003687 12 1 -0.000021019 0.000006836 -0.000009388 13 1 0.000017812 0.000026546 0.000024679 14 1 0.000004861 -0.000041413 0.000011362 15 6 -0.000016129 0.000167693 0.000080870 16 6 0.000305952 0.000059701 0.000024295 17 6 -0.000269687 -0.000047289 -0.000104270 18 1 0.000011520 0.000055155 0.000001216 19 1 -0.000020530 -0.000008919 -0.000021086 20 1 0.000035147 -0.000013445 0.000030457 21 1 0.000006820 -0.000049479 0.000018923 22 8 -0.000261713 -0.000115157 -0.000034411 23 8 0.000193032 -0.000064621 0.000015227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305952 RMS 0.000081852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142513 RMS 0.000031379 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00032 0.00069 0.00329 0.00537 Eigenvalues --- 0.01345 0.01451 0.01498 0.01609 0.02307 Eigenvalues --- 0.02395 0.02530 0.02848 0.03208 0.03538 Eigenvalues --- 0.03619 0.04080 0.04363 0.04646 0.05182 Eigenvalues --- 0.05189 0.05474 0.07110 0.07201 0.07503 Eigenvalues --- 0.07520 0.07945 0.08524 0.09168 0.09461 Eigenvalues --- 0.09564 0.10113 0.10655 0.10968 0.11804 Eigenvalues --- 0.11867 0.12635 0.14567 0.18598 0.18971 Eigenvalues --- 0.23093 0.25499 0.25773 0.25893 0.28661 Eigenvalues --- 0.29156 0.29884 0.30412 0.31511 0.31912 Eigenvalues --- 0.31921 0.32757 0.33976 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37386 0.38793 0.39107 Eigenvalues --- 0.41557 0.41573 0.43840 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56473 -0.55991 0.17491 -0.17440 -0.15492 D82 R21 D11 D5 D71 1 0.15451 0.12326 -0.11751 0.11689 0.11326 RFO step: Lambda0=3.271441600D-09 Lambda=-3.67761174D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392288 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00003 0.00000 0.00001 0.00001 2.66722 R2 2.61340 -0.00006 0.00000 -0.00027 -0.00027 2.61313 R3 2.05421 0.00001 0.00000 0.00008 0.00008 2.05429 R4 2.61235 0.00012 0.00000 0.00067 0.00067 2.61302 R5 2.05432 -0.00001 0.00000 -0.00002 -0.00002 2.05430 R6 2.86193 0.00005 0.00000 0.00028 0.00028 2.86221 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.35671 0.00001 0.00000 -0.00667 -0.00667 4.35005 R9 2.94399 -0.00010 0.00000 -0.00045 -0.00045 2.94354 R10 2.07556 0.00000 0.00000 -0.00003 -0.00003 2.07554 R11 2.07634 -0.00001 0.00000 -0.00004 -0.00004 2.07630 R12 2.86239 0.00003 0.00000 -0.00009 -0.00009 2.86230 R13 2.07551 -0.00001 0.00000 0.00003 0.00003 2.07554 R14 2.07621 0.00001 0.00000 0.00007 0.00007 2.07628 R15 2.05781 0.00000 0.00000 -0.00004 -0.00004 2.05778 R16 4.34057 0.00001 0.00000 0.00729 0.00729 4.34785 R17 2.08736 -0.00001 0.00000 -0.00018 -0.00018 2.08719 R18 2.06640 0.00001 0.00000 0.00017 0.00017 2.06657 R19 2.68505 -0.00010 0.00000 -0.00028 -0.00028 2.68477 R20 2.68354 0.00013 0.00000 0.00064 0.00064 2.68419 R21 2.61412 0.00003 0.00000 0.00011 0.00010 2.61423 R22 2.04341 0.00000 0.00000 0.00010 0.00010 2.04352 R23 2.63110 0.00014 0.00000 0.00044 0.00044 2.63155 R24 2.04373 0.00000 0.00000 -0.00019 -0.00019 2.04354 R25 2.63340 -0.00007 0.00000 -0.00146 -0.00145 2.63194 A1 2.06834 0.00003 0.00000 0.00051 0.00051 2.06885 A2 2.09038 -0.00001 0.00000 -0.00007 -0.00007 2.09030 A3 2.09699 -0.00002 0.00000 -0.00023 -0.00023 2.09676 A4 2.06947 -0.00003 0.00000 -0.00049 -0.00049 2.06898 A5 2.09014 0.00001 0.00000 0.00011 0.00011 2.09024 A6 2.09646 0.00001 0.00000 0.00026 0.00026 2.09671 A7 2.10728 -0.00003 0.00000 -0.00123 -0.00124 2.10604 A8 2.07717 0.00000 0.00000 -0.00013 -0.00013 2.07705 A9 1.69686 -0.00003 0.00000 0.00181 0.00181 1.69867 A10 2.02370 0.00002 0.00000 0.00000 0.00000 2.02370 A11 1.64182 0.00001 0.00000 0.00184 0.00184 1.64365 A12 1.73654 0.00002 0.00000 -0.00038 -0.00038 1.73616 A13 1.96911 0.00000 0.00000 0.00005 0.00004 1.96916 A14 1.92251 0.00001 0.00000 0.00030 0.00031 1.92281 A15 1.88626 0.00001 0.00000 -0.00032 -0.00032 1.88594 A16 1.93685 -0.00001 0.00000 -0.00012 -0.00012 1.93673 A17 1.90587 -0.00002 0.00000 -0.00031 -0.00031 1.90556 A18 1.83781 0.00001 0.00000 0.00042 0.00042 1.83822 A19 1.96895 0.00005 0.00000 0.00022 0.00021 1.96916 A20 1.93673 -0.00004 0.00000 -0.00004 -0.00004 1.93669 A21 1.90598 -0.00003 0.00000 -0.00038 -0.00038 1.90560 A22 1.92272 0.00001 0.00000 0.00004 0.00004 1.92276 A23 1.88574 -0.00001 0.00000 0.00020 0.00020 1.88595 A24 1.83830 0.00002 0.00000 -0.00005 -0.00005 1.83825 A25 2.10533 -0.00002 0.00000 0.00058 0.00058 2.10591 A26 2.07667 0.00000 0.00000 0.00036 0.00036 2.07703 A27 1.70068 -0.00001 0.00000 -0.00150 -0.00150 1.69918 A28 2.02339 0.00003 0.00000 0.00023 0.00023 2.02362 A29 1.64533 0.00001 0.00000 -0.00147 -0.00147 1.64386 A30 1.73577 -0.00001 0.00000 0.00018 0.00018 1.73595 A31 1.93026 0.00001 0.00000 -0.00046 -0.00046 1.92979 A32 1.91814 -0.00005 0.00000 -0.00016 -0.00016 1.91798 A33 1.91788 0.00003 0.00000 0.00006 0.00006 1.91794 A34 1.91137 0.00005 0.00000 0.00053 0.00053 1.91191 A35 1.91298 -0.00002 0.00000 -0.00068 -0.00068 1.91230 A36 1.87231 -0.00001 0.00000 0.00076 0.00074 1.87305 A37 1.86617 0.00002 0.00000 0.00188 0.00188 1.86805 A38 1.54272 0.00001 0.00000 0.00265 0.00265 1.54537 A39 1.78494 0.00002 0.00000 0.00086 0.00087 1.78581 A40 2.22232 -0.00001 0.00000 -0.00142 -0.00142 2.22090 A41 1.90212 -0.00005 0.00000 -0.00018 -0.00019 1.90193 A42 2.03370 0.00004 0.00000 -0.00137 -0.00137 2.03233 A43 1.87049 -0.00001 0.00000 -0.00188 -0.00188 1.86861 A44 1.54855 0.00000 0.00000 -0.00281 -0.00280 1.54575 A45 1.78490 -0.00005 0.00000 0.00107 0.00108 1.78598 A46 2.21957 -0.00001 0.00000 0.00120 0.00120 2.22077 A47 1.90075 0.00003 0.00000 0.00088 0.00088 1.90163 A48 2.03214 0.00001 0.00000 0.00001 0.00001 2.03215 A49 1.84586 0.00003 0.00000 0.00163 0.00160 1.84746 A50 1.84659 0.00001 0.00000 0.00113 0.00111 1.84770 D1 -0.00083 0.00001 0.00000 0.00068 0.00068 -0.00015 D2 2.89304 0.00000 0.00000 0.00017 0.00017 2.89321 D3 -2.89316 0.00000 0.00000 -0.00024 -0.00024 -2.89340 D4 0.00071 -0.00001 0.00000 -0.00075 -0.00075 -0.00004 D5 0.58326 -0.00002 0.00000 -0.00187 -0.00187 0.58139 D6 -2.98846 0.00000 0.00000 0.00128 0.00128 -2.98718 D7 -1.15289 -0.00002 0.00000 0.00067 0.00068 -1.15221 D8 -2.80856 -0.00001 0.00000 -0.00092 -0.00092 -2.80949 D9 -0.09710 0.00001 0.00000 0.00222 0.00222 -0.09487 D10 1.73847 -0.00001 0.00000 0.00162 0.00162 1.74010 D11 -0.57847 0.00000 0.00000 -0.00255 -0.00255 -0.58102 D12 2.98587 0.00001 0.00000 0.00109 0.00109 2.98696 D13 1.15158 0.00000 0.00000 0.00047 0.00047 1.15205 D14 2.81177 0.00001 0.00000 -0.00202 -0.00201 2.80976 D15 0.09293 0.00001 0.00000 0.00163 0.00163 0.09456 D16 -1.74137 0.00000 0.00000 0.00101 0.00101 -1.74036 D17 0.54471 -0.00001 0.00000 0.00571 0.00571 0.55042 D18 2.71967 -0.00001 0.00000 0.00582 0.00582 2.72549 D19 -1.56433 0.00001 0.00000 0.00630 0.00630 -1.55803 D20 -3.00732 -0.00001 0.00000 0.00216 0.00216 -3.00517 D21 -0.83236 -0.00002 0.00000 0.00227 0.00227 -0.83010 D22 1.16683 0.00001 0.00000 0.00274 0.00274 1.16957 D23 -1.21618 0.00002 0.00000 0.00268 0.00268 -1.21350 D24 0.95878 0.00002 0.00000 0.00279 0.00279 0.96157 D25 2.95797 0.00004 0.00000 0.00326 0.00326 2.96123 D26 -0.99925 0.00001 0.00000 0.00257 0.00257 -0.99667 D27 3.03730 0.00001 0.00000 0.00272 0.00271 3.04002 D28 0.99855 -0.00003 0.00000 0.00345 0.00344 1.00200 D29 1.12488 -0.00002 0.00000 0.00196 0.00196 1.12684 D30 -1.12176 -0.00002 0.00000 0.00211 0.00210 -1.11966 D31 3.12268 -0.00006 0.00000 0.00284 0.00283 3.12551 D32 -3.11325 0.00001 0.00000 0.00230 0.00231 -3.11094 D33 0.92330 0.00001 0.00000 0.00245 0.00245 0.92575 D34 -1.11545 -0.00003 0.00000 0.00318 0.00318 -1.11227 D35 0.00679 -0.00001 0.00000 -0.00647 -0.00647 0.00032 D36 2.17397 0.00001 0.00000 -0.00629 -0.00629 2.16768 D37 -2.09035 0.00000 0.00000 -0.00660 -0.00660 -2.09695 D38 -2.16032 -0.00001 0.00000 -0.00681 -0.00681 -2.16713 D39 0.00686 0.00000 0.00000 -0.00663 -0.00663 0.00023 D40 2.02573 -0.00001 0.00000 -0.00694 -0.00694 2.01879 D41 2.10460 0.00000 0.00000 -0.00706 -0.00706 2.09754 D42 -2.01140 0.00001 0.00000 -0.00688 -0.00688 -2.01829 D43 0.00747 0.00000 0.00000 -0.00719 -0.00719 0.00027 D44 -0.55602 0.00001 0.00000 0.00502 0.00502 -0.55100 D45 3.00320 -0.00001 0.00000 0.00194 0.00194 3.00514 D46 1.21117 0.00000 0.00000 0.00246 0.00246 1.21363 D47 -2.73088 0.00002 0.00000 0.00489 0.00489 -2.72599 D48 0.82834 0.00000 0.00000 0.00180 0.00180 0.83015 D49 -0.96368 0.00001 0.00000 0.00232 0.00232 -0.96136 D50 1.55270 0.00000 0.00000 0.00482 0.00482 1.55752 D51 -1.17126 -0.00002 0.00000 0.00174 0.00174 -1.16953 D52 -2.96329 -0.00002 0.00000 0.00225 0.00225 -2.96104 D53 0.99362 0.00002 0.00000 0.00242 0.00241 0.99604 D54 -3.04276 0.00001 0.00000 0.00223 0.00223 -3.04053 D55 -1.00427 0.00001 0.00000 0.00168 0.00168 -1.00259 D56 -1.12983 0.00004 0.00000 0.00237 0.00236 -1.12747 D57 1.11697 0.00003 0.00000 0.00218 0.00218 1.11915 D58 -3.12773 0.00003 0.00000 0.00163 0.00163 -3.12610 D59 3.10795 0.00001 0.00000 0.00243 0.00243 3.11038 D60 -0.92844 0.00000 0.00000 0.00225 0.00225 -0.92619 D61 1.11006 0.00000 0.00000 0.00169 0.00169 1.11175 D62 -1.77498 -0.00004 0.00000 -0.01281 -0.01281 -1.78779 D63 2.38445 -0.00005 0.00000 -0.01248 -0.01248 2.37197 D64 0.30955 -0.00005 0.00000 -0.01239 -0.01239 0.29716 D65 1.77787 -0.00004 0.00000 0.01035 0.01035 1.78822 D66 -2.38070 -0.00003 0.00000 0.00938 0.00938 -2.37132 D67 -0.30684 0.00001 0.00000 0.01007 0.01007 -0.29677 D68 0.00326 0.00000 0.00000 -0.00289 -0.00289 0.00037 D69 -1.77409 0.00002 0.00000 0.00188 0.00189 -1.77221 D70 1.92192 -0.00004 0.00000 -0.00215 -0.00215 1.91978 D71 1.77046 0.00003 0.00000 0.00158 0.00158 1.77204 D72 -0.00690 0.00004 0.00000 0.00635 0.00635 -0.00055 D73 -2.59407 -0.00002 0.00000 0.00232 0.00232 -2.59175 D74 -1.91401 -0.00001 0.00000 -0.00469 -0.00469 -1.91870 D75 2.59182 0.00000 0.00000 0.00008 0.00008 2.59190 D76 0.00465 -0.00006 0.00000 -0.00395 -0.00395 0.00070 D77 -2.16617 0.00004 0.00000 0.00753 0.00754 -2.15863 D78 -0.19491 0.00005 0.00000 0.00998 0.00998 -0.18493 D79 2.46971 0.00001 0.00000 0.00441 0.00441 2.47411 D80 2.16330 0.00000 0.00000 -0.00512 -0.00512 2.15818 D81 0.18771 0.00002 0.00000 -0.00384 -0.00384 0.18387 D82 -2.46632 -0.00003 0.00000 -0.00778 -0.00777 -2.47410 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.020739 0.001800 NO RMS Displacement 0.003922 0.001200 NO Predicted change in Energy=-1.839306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785038 -0.705173 1.529566 2 6 0 0.785490 0.706259 1.529173 3 6 0 1.108174 1.366550 0.357895 4 6 0 2.115707 0.778459 -0.608071 5 6 0 2.115320 -0.779194 -0.607571 6 6 0 1.107163 -1.366193 0.358480 7 1 0 0.318525 -1.244481 2.350093 8 1 0 0.319269 1.246268 2.349409 9 1 0 0.970883 2.445486 0.304953 10 1 0 1.944601 1.171178 -1.619415 11 1 0 1.944250 -1.172446 -1.618715 12 1 0 0.969398 -2.445101 0.306107 13 1 0 3.112448 -1.140371 -0.320400 14 1 0 3.113117 1.139285 -0.321397 15 6 0 -2.578789 -0.000150 0.173602 16 6 0 -0.716854 0.691537 -0.871975 17 6 0 -0.716507 -0.691852 -0.871602 18 1 0 -3.469750 -0.000156 -0.479152 19 1 0 -0.388039 1.345929 -1.667615 20 1 0 -0.387764 -1.346408 -1.667153 21 1 0 -2.873959 0.000115 1.226594 22 8 0 -1.781445 1.144217 -0.096777 23 8 0 -1.781686 -1.144320 -0.096709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411431 0.000000 3 C 2.401930 1.382752 0.000000 4 C 2.922556 2.518432 1.514617 0.000000 5 C 2.518429 2.922446 2.559431 1.557654 0.000000 6 C 1.382807 2.401885 2.732744 2.559475 1.514663 7 H 1.087085 2.167338 3.377853 4.009101 3.491811 8 H 2.167304 1.087088 2.145453 3.491809 4.008994 9 H 3.385390 2.134946 1.088923 2.218832 3.541328 10 H 3.844653 3.387225 2.155814 1.098327 2.203843 11 H 3.387298 3.844665 3.324532 2.203821 1.098328 12 H 2.134992 3.385377 3.814528 3.541339 2.218826 13 H 3.004764 3.499385 3.280526 2.181320 1.098718 14 H 3.499720 3.004991 2.129057 1.098728 2.181297 15 C 3.694730 3.695261 3.936437 4.822400 4.822012 16 C 3.158144 2.832448 2.301945 2.846155 3.202213 17 C 2.832035 3.158232 3.012996 3.201984 2.845450 18 H 4.757649 4.758094 4.850353 5.640939 5.640603 19 H 3.975562 3.464939 2.518287 2.777301 3.450601 20 H 3.464918 3.975734 3.701188 3.450229 2.776666 21 H 3.738647 3.739219 4.298740 5.372949 5.372559 22 O 3.556975 3.069963 2.933608 3.947530 4.375523 23 O 3.070129 3.557882 3.855182 4.375870 3.947271 6 7 8 9 10 6 C 0.000000 7 H 2.145527 0.000000 8 H 3.377800 2.490750 0.000000 9 H 3.814490 4.268961 2.458155 0.000000 10 H 3.324398 4.923061 4.289395 2.505031 0.000000 11 H 2.155818 4.289477 4.923083 4.211576 2.343624 12 H 1.088928 2.458252 4.268952 4.890587 4.211428 13 H 2.129094 3.866313 4.541561 4.223238 2.897338 14 H 3.280778 4.541910 3.866554 2.586048 1.746797 15 C 3.935289 3.831436 3.832288 4.312605 5.004795 16 C 3.012526 3.898962 3.429080 2.703692 2.805719 17 C 2.300785 3.428705 3.899238 3.751594 3.333406 18 H 4.849311 4.889172 4.889887 5.129835 5.655741 19 H 3.700851 4.832333 4.080037 2.635663 2.339673 20 H 2.517615 4.080135 4.832663 4.484817 3.432265 21 H 4.297645 3.605998 3.606981 4.648878 5.717488 22 O 3.854021 4.012846 3.226025 3.070830 4.025241 23 O 2.932895 3.226106 4.014027 4.541440 4.643853 11 12 13 14 15 11 H 0.000000 12 H 2.504980 0.000000 13 H 1.746808 2.586019 0.000000 14 H 2.897133 4.223400 2.279656 0.000000 15 C 5.004454 4.311029 5.825317 5.825902 0.000000 16 C 3.333695 3.750976 4.280616 3.895162 2.244653 17 C 2.805134 2.702435 3.894341 4.280398 2.244771 18 H 5.655463 5.128394 6.682112 6.682615 1.104491 19 H 3.432808 4.484431 4.500010 3.756740 3.162499 20 H 2.338995 2.634913 3.756019 4.499544 3.162496 21 H 5.717151 4.647340 6.287366 6.288009 1.093580 22 O 4.643708 4.540116 5.405510 4.899716 1.420718 23 O 4.024908 3.069650 4.899245 5.405962 1.420411 16 17 18 19 20 16 C 0.000000 17 C 1.383389 0.000000 18 H 2.865517 2.865799 0.000000 19 H 1.081384 2.212257 3.566697 0.000000 20 H 2.212200 1.081396 3.566845 2.692337 0.000000 21 H 3.087905 3.088016 1.806804 4.045672 4.045746 22 O 1.392554 2.259557 2.075132 2.109455 3.257551 23 O 2.259486 1.392764 2.074834 3.257505 2.109538 21 22 23 21 H 0.000000 22 O 2.062490 0.000000 23 O 2.062504 2.288537 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 -0.814443 0.704891 1.467340 2 6 0 -0.815060 -0.706540 1.466565 3 6 0 -1.103745 -1.366488 0.286255 4 6 0 -2.082785 -0.778013 -0.708352 5 6 0 -2.082217 0.779640 -0.707434 6 6 0 -1.102409 1.366256 0.287583 7 1 0 -0.371839 1.243926 2.301184 8 1 0 -0.372874 -1.246823 2.299828 9 1 0 -0.965113 -2.445428 0.237032 10 1 0 -1.882489 -1.170494 -1.714415 11 1 0 -1.881865 1.173129 -1.713093 12 1 0 -0.963048 2.445158 0.239507 13 1 0 -3.087204 1.140875 -0.449188 14 1 0 -3.088130 -1.138780 -0.450800 15 6 0 2.587182 -0.000230 0.209253 16 6 0 0.756245 -0.691401 -0.890029 17 6 0 0.756061 0.691989 -0.889305 18 1 0 3.496687 -0.000175 -0.417406 19 1 0 0.450546 -1.345544 -1.695035 20 1 0 0.450595 1.346793 -1.693878 21 1 0 2.851709 -0.000806 1.270357 22 8 0 1.797865 -1.144422 -0.084420 23 8 0 1.798391 1.144115 -0.083748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529817 0.9987284 0.9272022 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 649.0957449197 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 0.001386 -0.000051 -0.000475 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) = -500.490586202 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000002955 -0.000018999 -0.000012376 2 6 -0.000007030 0.000013836 0.000005014 3 6 -0.000008010 0.000014632 0.000004791 4 6 -0.000005236 0.000001588 -0.000005835 5 6 -0.000014849 -0.000007963 -0.000005553 6 6 0.000000274 -0.000006424 0.000009292 7 1 -0.000011914 0.000001958 -0.000007932 8 1 -0.000009803 -0.000000260 -0.000007007 9 1 0.000006339 0.000002019 0.000008471 10 1 -0.000004508 -0.000003044 0.000000808 11 1 -0.000000511 0.000003469 0.000000495 12 1 0.000005254 -0.000000661 0.000011392 13 1 -0.000001286 -0.000003110 0.000000711 14 1 -0.000002663 0.000003129 -0.000003343 15 6 -0.000088906 0.000089677 0.000062657 16 6 0.000117301 -0.000016671 -0.000106364 17 6 -0.000001830 0.000026297 -0.000082944 18 1 0.000005885 0.000015358 -0.000014289 19 1 0.000016769 -0.000005521 -0.000004100 20 1 0.000004164 0.000011582 -0.000009572 21 1 -0.000020742 -0.000011382 0.000019579 22 8 -0.000060322 -0.000088759 0.000068979 23 8 0.000078670 -0.000020751 0.000067126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117301 RMS 0.000034994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104911 RMS 0.000018707 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00092 0.00267 0.00331 0.00549 Eigenvalues --- 0.01346 0.01452 0.01498 0.01611 0.02308 Eigenvalues --- 0.02400 0.02531 0.02848 0.03206 0.03542 Eigenvalues --- 0.03623 0.04080 0.04363 0.04645 0.05179 Eigenvalues --- 0.05189 0.05474 0.07088 0.07201 0.07504 Eigenvalues --- 0.07515 0.07951 0.08524 0.09168 0.09475 Eigenvalues --- 0.09571 0.10194 0.10656 0.10972 0.11804 Eigenvalues --- 0.11868 0.12643 0.14568 0.18600 0.18973 Eigenvalues --- 0.23116 0.25501 0.25834 0.25893 0.28662 Eigenvalues --- 0.29206 0.29885 0.30412 0.31512 0.31914 Eigenvalues --- 0.31944 0.32772 0.33988 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37512 0.38793 0.39135 Eigenvalues --- 0.41561 0.41595 0.43841 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56605 -0.55935 0.17414 -0.17399 -0.15631 D82 R21 D11 D5 D71 1 0.15568 0.12297 -0.11743 0.11656 0.11336 RFO step: Lambda0=7.157732740D-10 Lambda=-6.61714182D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088365 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00003 0.00003 2.66725 R2 2.61313 -0.00001 0.00000 -0.00005 -0.00005 2.61308 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 2.61302 0.00000 0.00000 -0.00001 -0.00001 2.61301 R5 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86221 0.00000 0.00000 0.00001 0.00001 2.86222 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.35005 -0.00002 0.00000 -0.00033 -0.00033 4.34971 R9 2.94354 0.00002 0.00000 0.00003 0.00003 2.94357 R10 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R11 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R12 2.86230 0.00000 0.00000 -0.00005 -0.00005 2.86225 R13 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R14 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34785 -0.00001 0.00000 -0.00040 -0.00040 4.34745 R17 2.08719 0.00000 0.00000 0.00006 0.00006 2.08724 R18 2.06657 0.00002 0.00000 -0.00001 -0.00001 2.06656 R19 2.68477 -0.00003 0.00000 -0.00043 -0.00043 2.68434 R20 2.68419 0.00008 0.00000 0.00031 0.00031 2.68450 R21 2.61423 -0.00005 0.00000 -0.00002 -0.00002 2.61421 R22 2.04352 0.00001 0.00000 0.00001 0.00001 2.04353 R23 2.63155 0.00010 0.00000 0.00054 0.00054 2.63209 R24 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R25 2.63194 0.00005 0.00000 0.00025 0.00025 2.63219 A1 2.06885 0.00001 0.00000 0.00003 0.00003 2.06888 A2 2.09030 0.00000 0.00000 -0.00006 -0.00006 2.09025 A3 2.09676 0.00000 0.00000 -0.00004 -0.00004 2.09672 A4 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A6 2.09671 0.00000 0.00000 -0.00006 -0.00006 2.09666 A7 2.10604 0.00000 0.00000 0.00015 0.00015 2.10619 A8 2.07705 -0.00001 0.00000 -0.00003 -0.00003 2.07702 A9 1.69867 -0.00001 0.00000 -0.00030 -0.00030 1.69837 A10 2.02370 0.00001 0.00000 -0.00002 -0.00002 2.02368 A11 1.64365 -0.00001 0.00000 -0.00011 -0.00011 1.64355 A12 1.73616 0.00001 0.00000 0.00018 0.00018 1.73634 A13 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A14 1.92281 0.00000 0.00000 -0.00010 -0.00010 1.92271 A15 1.88594 0.00000 0.00000 0.00008 0.00008 1.88602 A16 1.93673 0.00000 0.00000 -0.00002 -0.00002 1.93670 A17 1.90556 0.00000 0.00000 0.00005 0.00005 1.90561 A18 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A19 1.96916 0.00000 0.00000 0.00000 0.00000 1.96916 A20 1.93669 0.00000 0.00000 -0.00004 -0.00004 1.93666 A21 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A22 1.92276 0.00000 0.00000 0.00004 0.00004 1.92280 A23 1.88595 0.00000 0.00000 -0.00005 -0.00005 1.88590 A24 1.83825 0.00000 0.00000 0.00003 0.00003 1.83828 A25 2.10591 0.00000 0.00000 -0.00002 -0.00002 2.10589 A26 2.07703 -0.00001 0.00000 -0.00009 -0.00009 2.07695 A27 1.69918 -0.00001 0.00000 -0.00024 -0.00024 1.69894 A28 2.02362 0.00001 0.00000 0.00007 0.00007 2.02370 A29 1.64386 0.00000 0.00000 0.00028 0.00028 1.64414 A30 1.73595 0.00001 0.00000 0.00007 0.00007 1.73602 A31 1.92979 0.00000 0.00000 0.00021 0.00021 1.93000 A32 1.91798 0.00000 0.00000 -0.00010 -0.00010 1.91789 A33 1.91794 0.00002 0.00000 0.00002 0.00002 1.91796 A34 1.91191 0.00004 0.00000 0.00037 0.00037 1.91228 A35 1.91230 0.00002 0.00000 -0.00010 -0.00010 1.91220 A36 1.87305 -0.00007 0.00000 -0.00041 -0.00041 1.87263 A37 1.86805 0.00001 0.00000 0.00009 0.00009 1.86813 A38 1.54537 0.00000 0.00000 0.00007 0.00007 1.54544 A39 1.78581 -0.00002 0.00000 -0.00046 -0.00046 1.78535 A40 2.22090 0.00000 0.00000 0.00025 0.00025 2.22114 A41 1.90193 -0.00003 0.00000 -0.00036 -0.00036 1.90157 A42 2.03233 0.00003 0.00000 0.00027 0.00027 2.03260 A43 1.86861 0.00000 0.00000 -0.00001 -0.00001 1.86860 A44 1.54575 0.00001 0.00000 0.00041 0.00041 1.54615 A45 1.78598 -0.00004 0.00000 -0.00099 -0.00099 1.78499 A46 2.22077 -0.00001 0.00000 -0.00001 -0.00001 2.22076 A47 1.90163 0.00000 0.00000 -0.00004 -0.00004 1.90159 A48 2.03215 0.00002 0.00000 0.00032 0.00032 2.03248 A49 1.84746 0.00006 0.00000 -0.00011 -0.00011 1.84735 A50 1.84770 0.00004 0.00000 -0.00040 -0.00040 1.84730 D1 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00001 D2 2.89321 -0.00001 0.00000 -0.00011 -0.00011 2.89310 D3 -2.89340 0.00001 0.00000 0.00044 0.00044 -2.89296 D4 -0.00004 0.00000 0.00000 0.00020 0.00020 0.00015 D5 0.58139 -0.00001 0.00000 -0.00005 -0.00005 0.58135 D6 -2.98718 0.00000 0.00000 -0.00013 -0.00013 -2.98731 D7 -1.15221 0.00000 0.00000 -0.00022 -0.00022 -1.15243 D8 -2.80949 -0.00001 0.00000 -0.00035 -0.00035 -2.80984 D9 -0.09487 0.00000 0.00000 -0.00044 -0.00044 -0.09531 D10 1.74010 0.00000 0.00000 -0.00053 -0.00053 1.73957 D11 -0.58102 0.00001 0.00000 0.00031 0.00031 -0.58071 D12 2.98696 0.00000 0.00000 0.00005 0.00005 2.98701 D13 1.15205 0.00000 0.00000 0.00003 0.00003 1.15208 D14 2.80976 0.00001 0.00000 0.00055 0.00055 2.81030 D15 0.09456 0.00000 0.00000 0.00029 0.00029 0.09484 D16 -1.74036 0.00000 0.00000 0.00027 0.00027 -1.74009 D17 0.55042 -0.00001 0.00000 -0.00083 -0.00083 0.54959 D18 2.72549 -0.00001 0.00000 -0.00092 -0.00092 2.72457 D19 -1.55803 -0.00001 0.00000 -0.00096 -0.00096 -1.55899 D20 -3.00517 0.00000 0.00000 -0.00058 -0.00058 -3.00575 D21 -0.83010 0.00000 0.00000 -0.00067 -0.00067 -0.83077 D22 1.16957 0.00000 0.00000 -0.00071 -0.00071 1.16886 D23 -1.21350 0.00001 0.00000 -0.00044 -0.00044 -1.21395 D24 0.96157 0.00001 0.00000 -0.00053 -0.00053 0.96104 D25 2.96123 0.00001 0.00000 -0.00057 -0.00057 2.96066 D26 -0.99667 0.00000 0.00000 -0.00026 -0.00026 -0.99693 D27 3.04002 0.00000 0.00000 -0.00057 -0.00057 3.03945 D28 1.00200 -0.00003 0.00000 -0.00082 -0.00082 1.00117 D29 1.12684 0.00000 0.00000 -0.00017 -0.00017 1.12666 D30 -1.11966 0.00000 0.00000 -0.00048 -0.00048 -1.12014 D31 3.12551 -0.00003 0.00000 -0.00074 -0.00074 3.12477 D32 -3.11094 0.00001 0.00000 -0.00019 -0.00019 -3.11113 D33 0.92575 0.00001 0.00000 -0.00050 -0.00050 0.92525 D34 -1.11227 -0.00002 0.00000 -0.00075 -0.00075 -1.11303 D35 0.00032 0.00000 0.00000 0.00086 0.00086 0.00118 D36 2.16768 0.00000 0.00000 0.00089 0.00089 2.16857 D37 -2.09695 0.00000 0.00000 0.00092 0.00092 -2.09603 D38 -2.16713 0.00000 0.00000 0.00099 0.00099 -2.16614 D39 0.00023 0.00000 0.00000 0.00102 0.00102 0.00125 D40 2.01879 0.00000 0.00000 0.00105 0.00105 2.01983 D41 2.09754 0.00000 0.00000 0.00101 0.00101 2.09855 D42 -2.01829 0.00000 0.00000 0.00103 0.00103 -2.01725 D43 0.00027 0.00000 0.00000 0.00106 0.00106 0.00133 D44 -0.55100 0.00001 0.00000 -0.00050 -0.00050 -0.55149 D45 3.00514 0.00000 0.00000 -0.00038 -0.00038 3.00477 D46 1.21363 -0.00001 0.00000 -0.00061 -0.00061 1.21302 D47 -2.72599 0.00001 0.00000 -0.00048 -0.00048 -2.72647 D48 0.83015 0.00000 0.00000 -0.00036 -0.00036 0.82979 D49 -0.96136 -0.00001 0.00000 -0.00059 -0.00059 -0.96196 D50 1.55752 0.00001 0.00000 -0.00051 -0.00051 1.55701 D51 -1.16953 0.00000 0.00000 -0.00039 -0.00039 -1.16992 D52 -2.96104 -0.00001 0.00000 -0.00062 -0.00062 -2.96166 D53 0.99604 0.00000 0.00000 -0.00008 -0.00008 0.99596 D54 -3.04053 0.00000 0.00000 0.00006 0.00006 -3.04047 D55 -1.00259 0.00002 0.00000 0.00041 0.00041 -1.00218 D56 -1.12747 0.00000 0.00000 -0.00007 -0.00007 -1.12754 D57 1.11915 0.00000 0.00000 0.00007 0.00007 1.11922 D58 -3.12610 0.00002 0.00000 0.00041 0.00042 -3.12568 D59 3.11038 0.00000 0.00000 -0.00022 -0.00022 3.11016 D60 -0.92619 -0.00001 0.00000 -0.00008 -0.00008 -0.92627 D61 1.11175 0.00001 0.00000 0.00027 0.00027 1.11202 D62 -1.78779 0.00001 0.00000 0.00386 0.00386 -1.78394 D63 2.37197 -0.00001 0.00000 0.00343 0.00343 2.37540 D64 0.29716 -0.00001 0.00000 0.00358 0.00358 0.30074 D65 1.78822 -0.00003 0.00000 -0.00409 -0.00409 1.78413 D66 -2.37132 -0.00001 0.00000 -0.00388 -0.00388 -2.37520 D67 -0.29677 0.00000 0.00000 -0.00373 -0.00373 -0.30050 D68 0.00037 0.00000 0.00000 0.00020 0.00020 0.00057 D69 -1.77221 -0.00002 0.00000 -0.00033 -0.00033 -1.77254 D70 1.91978 -0.00004 0.00000 -0.00096 -0.00096 1.91881 D71 1.77204 0.00001 0.00000 0.00048 0.00048 1.77252 D72 -0.00055 0.00000 0.00000 -0.00005 -0.00005 -0.00059 D73 -2.59175 -0.00003 0.00000 -0.00068 -0.00068 -2.59243 D74 -1.91870 0.00003 0.00000 0.00085 0.00085 -1.91785 D75 2.59190 0.00001 0.00000 0.00032 0.00032 2.59222 D76 0.00070 -0.00001 0.00000 -0.00031 -0.00031 0.00039 D77 -2.15863 0.00000 0.00000 -0.00180 -0.00180 -2.16043 D78 -0.18493 0.00000 0.00000 -0.00205 -0.00205 -0.18698 D79 2.47411 0.00000 0.00000 -0.00171 -0.00171 2.47240 D80 2.15818 0.00000 0.00000 0.00199 0.00199 2.16017 D81 0.18387 0.00001 0.00000 0.00248 0.00248 0.18635 D82 -2.47410 0.00000 0.00000 0.00203 0.00203 -2.47206 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005524 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-3.305054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785093 -0.705186 1.529406 2 6 0 0.785781 0.706260 1.529110 3 6 0 1.108528 1.366577 0.357869 4 6 0 2.115600 0.778369 -0.608513 5 6 0 2.115508 -0.779301 -0.607571 6 6 0 1.107210 -1.366206 0.358348 7 1 0 0.318147 -1.244415 2.349730 8 1 0 0.319488 1.246291 2.349281 9 1 0 0.971448 2.445548 0.305054 10 1 0 1.943695 1.170746 -1.619855 11 1 0 1.944819 -1.172830 -1.618659 12 1 0 0.969343 -2.445102 0.306051 13 1 0 3.112609 -1.140225 -0.319968 14 1 0 3.113130 1.139513 -0.322674 15 6 0 -2.578963 -0.000186 0.173610 16 6 0 -0.716795 0.691705 -0.871313 17 6 0 -0.716495 -0.691674 -0.871183 18 1 0 -3.468104 -0.000142 -0.481673 19 1 0 -0.388544 1.346440 -1.666908 20 1 0 -0.388330 -1.346097 -1.667098 21 1 0 -2.876882 -0.000320 1.225824 22 8 0 -1.780927 1.143907 -0.094689 23 8 0 -1.780766 -1.144231 -0.094860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 C 2.401939 1.382747 0.000000 4 C 2.922650 2.518541 1.514621 0.000000 5 C 2.518366 2.922408 2.559468 1.557670 0.000000 6 C 1.382781 2.401898 2.732783 2.559467 1.514636 7 H 1.087078 2.167310 3.377794 4.009201 3.491771 8 H 2.167313 1.087081 2.145408 3.491922 4.008951 9 H 3.385394 2.134926 1.088926 2.218823 3.541386 10 H 3.844388 3.387106 2.155746 1.098327 2.203842 11 H 3.387324 3.844840 3.324850 2.203801 1.098316 12 H 2.134913 3.385358 3.814571 3.541341 2.218849 13 H 3.004459 3.498960 3.280222 2.181350 1.098722 14 H 3.500411 3.005556 2.129114 1.098725 2.181344 15 C 3.694871 3.695666 3.936950 4.822528 4.822377 16 C 3.157597 2.831956 2.301769 2.845880 3.202399 17 C 2.831567 3.157920 3.012918 3.201684 2.845595 18 H 4.757226 4.757918 4.849568 5.639141 5.639119 19 H 3.975300 3.464592 2.518203 2.777344 3.451267 20 H 3.464870 3.975733 3.701307 3.450163 2.777240 21 H 3.741531 3.742504 4.301772 5.375502 5.375138 22 O 3.555458 3.068590 2.933145 3.947221 4.375384 23 O 3.068327 3.556510 3.854496 4.375146 3.946771 6 7 8 9 10 6 C 0.000000 7 H 2.145474 0.000000 8 H 3.377789 2.490706 0.000000 9 H 3.814543 4.268879 2.458075 0.000000 10 H 3.324021 4.922704 4.289265 2.505127 0.000000 11 H 2.155815 4.289440 4.923250 4.211981 2.343576 12 H 1.088926 2.458115 4.268897 4.890651 4.211036 13 H 2.129038 3.866156 4.541131 4.222913 2.897697 14 H 3.281179 4.542773 3.867194 2.585842 1.746777 15 C 3.935480 3.831038 3.832527 4.313271 5.004201 16 C 3.012317 3.898048 3.428363 2.703695 2.804995 17 C 2.300573 3.427869 3.898763 3.751646 3.332525 18 H 4.848222 4.888840 4.890168 5.129323 5.652786 19 H 3.700998 4.831700 4.079352 2.635574 2.339320 20 H 2.517831 4.079750 4.832472 4.484970 3.431482 21 H 4.300133 3.608205 3.610121 4.651852 5.719025 22 O 3.853212 4.010658 3.224161 3.070770 4.024880 23 O 2.931736 3.223584 4.012417 4.541049 4.642880 11 12 13 14 15 11 H 0.000000 12 H 2.504942 0.000000 13 H 1.746824 2.586154 0.000000 14 H 2.896801 4.223811 2.279739 0.000000 15 C 5.005189 4.311105 5.825572 5.826245 0.000000 16 C 3.334547 3.750840 4.280686 3.894851 2.244604 17 C 2.805854 2.702302 3.894492 4.280203 2.244668 18 H 5.653995 5.127306 6.680697 6.681073 1.104522 19 H 3.434186 4.484664 4.500647 3.756528 3.162095 20 H 2.340075 2.635224 3.756822 4.499551 3.162049 21 H 5.719673 4.649342 6.289901 6.291050 1.093577 22 O 4.644452 4.539335 5.405062 4.899367 1.420491 23 O 4.025266 3.068566 4.898552 5.405332 1.420574 16 17 18 19 20 16 C 0.000000 17 C 1.383379 0.000000 18 H 2.863594 2.863789 0.000000 19 H 1.081388 2.212383 3.563952 0.000000 20 H 2.212194 1.081408 3.563963 2.692538 0.000000 21 H 3.089152 3.089123 1.806956 4.046417 4.046357 22 O 1.392842 2.259495 2.074890 2.109887 3.257594 23 O 2.259551 1.392896 2.075011 3.257769 2.109872 21 22 23 21 H 0.000000 22 O 2.062554 0.000000 23 O 2.062573 2.288138 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 -0.813726 0.704891 1.467159 2 6 0 -0.814578 -0.706555 1.466476 3 6 0 -1.103800 -1.366530 0.286318 4 6 0 -2.082771 -0.777945 -0.708297 5 6 0 -2.082517 0.779725 -0.706948 6 6 0 -1.102164 1.366252 0.287545 7 1 0 -0.370350 1.243849 2.300633 8 1 0 -0.371980 -1.246856 2.299498 9 1 0 -0.965397 -2.445506 0.237162 10 1 0 -1.882080 -1.170084 -1.714415 11 1 0 -1.882954 1.173491 -1.712642 12 1 0 -0.962728 2.445144 0.239490 13 1 0 -3.087386 1.140703 -0.447865 14 1 0 -3.088107 -1.139033 -0.451178 15 6 0 2.587616 -0.000195 0.207874 16 6 0 0.755988 -0.691578 -0.890020 17 6 0 0.755852 0.691801 -0.889539 18 1 0 3.495121 -0.000186 -0.421731 19 1 0 0.450529 -1.346067 -1.694841 20 1 0 0.450647 1.346470 -1.694338 21 1 0 2.855343 -0.000369 1.268173 22 8 0 1.797435 -1.144116 -0.083419 23 8 0 1.797557 1.144022 -0.083000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533169 0.9989049 0.9273202 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 649.1242076250 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 0.000010 -0.000096 -0.000004 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) = -500.490586513 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009089 -0.000001451 -0.000000467 2 6 -0.000000727 0.000003377 -0.000005814 3 6 -0.000003664 0.000001730 0.000004830 4 6 -0.000002701 -0.000001147 -0.000003201 5 6 -0.000001527 0.000004558 -0.000003218 6 6 0.000010873 -0.000009038 0.000009267 7 1 -0.000001381 0.000000780 -0.000001141 8 1 -0.000002501 -0.000001107 -0.000001482 9 1 0.000002390 0.000000588 0.000004175 10 1 -0.000000457 -0.000001563 -0.000001497 11 1 -0.000002525 0.000001115 -0.000001357 12 1 0.000002656 -0.000000873 0.000001021 13 1 -0.000000632 -0.000000096 -0.000002743 14 1 -0.000000735 0.000000360 -0.000000447 15 6 0.000006683 -0.000037263 -0.000015617 16 6 -0.000027789 -0.000001942 0.000008969 17 6 -0.000021508 -0.000001231 -0.000015001 18 1 -0.000002467 -0.000006973 0.000003012 19 1 -0.000003602 -0.000005656 -0.000004278 20 1 0.000002903 0.000001050 0.000000640 21 1 0.000004543 0.000004587 0.000002798 22 8 0.000047575 0.000026144 0.000009196 23 8 0.000003683 0.000024051 0.000012355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047575 RMS 0.000010607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027910 RMS 0.000005643 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00087 0.00220 0.00330 0.00550 Eigenvalues --- 0.01346 0.01451 0.01498 0.01609 0.02310 Eigenvalues --- 0.02408 0.02532 0.02823 0.03202 0.03548 Eigenvalues --- 0.03628 0.04080 0.04363 0.04646 0.05160 Eigenvalues --- 0.05190 0.05474 0.06834 0.07201 0.07479 Eigenvalues --- 0.07504 0.07952 0.08524 0.09126 0.09497 Eigenvalues --- 0.09558 0.10220 0.10656 0.10979 0.11805 Eigenvalues --- 0.11867 0.12645 0.14568 0.18600 0.18961 Eigenvalues --- 0.23113 0.25492 0.25822 0.25893 0.28662 Eigenvalues --- 0.29198 0.29885 0.30412 0.31512 0.31899 Eigenvalues --- 0.31915 0.32779 0.33995 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37589 0.38793 0.39154 Eigenvalues --- 0.41562 0.41585 0.43839 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56630 -0.55883 0.17468 -0.17450 -0.15351 D82 R21 D11 D5 D71 1 0.15272 0.12258 -0.11754 0.11628 0.11340 RFO step: Lambda0=1.451672380D-09 Lambda=-8.29657242D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029723 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66724 R2 2.61308 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61301 0.00000 0.00000 0.00003 0.00003 2.61304 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34971 -0.00001 0.00000 -0.00093 -0.00093 4.34879 R9 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R10 2.07554 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34745 0.00000 0.00000 0.00052 0.00052 4.34797 R17 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 R18 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 R19 2.68434 0.00002 0.00000 0.00016 0.00016 2.68450 R20 2.68450 -0.00002 0.00000 -0.00022 -0.00022 2.68428 R21 2.61421 0.00000 0.00000 0.00004 0.00004 2.61425 R22 2.04353 0.00000 0.00000 0.00003 0.00003 2.04355 R23 2.63209 -0.00003 0.00000 0.00001 0.00001 2.63209 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63219 -0.00002 0.00000 0.00000 0.00000 2.63219 A1 2.06888 0.00000 0.00000 0.00003 0.00003 2.06891 A2 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09672 0.00000 0.00000 -0.00001 -0.00001 2.09671 A4 2.06898 0.00000 0.00000 -0.00002 -0.00002 2.06897 A5 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A6 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A7 2.10619 0.00000 0.00000 -0.00002 -0.00002 2.10617 A8 2.07702 0.00000 0.00000 -0.00006 -0.00006 2.07695 A9 1.69837 -0.00001 0.00000 0.00001 0.00001 1.69837 A10 2.02368 0.00000 0.00000 -0.00002 -0.00002 2.02366 A11 1.64355 0.00000 0.00000 0.00021 0.00021 1.64376 A12 1.73634 0.00000 0.00000 0.00003 0.00003 1.73637 A13 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A14 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A15 1.88602 0.00000 0.00000 0.00000 0.00000 1.88602 A16 1.93670 0.00000 0.00000 -0.00002 -0.00002 1.93668 A17 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A18 1.83820 0.00000 0.00000 0.00002 0.00002 1.83822 A19 1.96916 0.00000 0.00000 0.00002 0.00002 1.96919 A20 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92280 0.00000 0.00000 -0.00003 -0.00003 1.92277 A23 1.88590 0.00000 0.00000 0.00002 0.00002 1.88592 A24 1.83828 0.00000 0.00000 -0.00001 -0.00001 1.83827 A25 2.10589 0.00000 0.00000 0.00008 0.00008 2.10597 A26 2.07695 0.00000 0.00000 0.00003 0.00003 2.07697 A27 1.69894 -0.00001 0.00000 -0.00030 -0.00030 1.69863 A28 2.02370 0.00000 0.00000 0.00001 0.00001 2.02370 A29 1.64414 0.00000 0.00000 -0.00006 -0.00006 1.64408 A30 1.73602 0.00000 0.00000 0.00010 0.00010 1.73612 A31 1.93000 0.00000 0.00000 0.00008 0.00008 1.93008 A32 1.91789 0.00001 0.00000 0.00006 0.00006 1.91795 A33 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91793 A34 1.91228 -0.00001 0.00000 -0.00014 -0.00014 1.91213 A35 1.91220 0.00000 0.00000 0.00007 0.00007 1.91228 A36 1.87263 0.00001 0.00000 -0.00006 -0.00006 1.87257 A37 1.86813 0.00000 0.00000 0.00016 0.00016 1.86829 A38 1.54544 0.00001 0.00000 0.00042 0.00042 1.54587 A39 1.78535 -0.00002 0.00000 -0.00038 -0.00038 1.78497 A40 2.22114 -0.00001 0.00000 -0.00022 -0.00022 2.22092 A41 1.90157 0.00001 0.00000 0.00000 0.00000 1.90157 A42 2.03260 0.00000 0.00000 0.00009 0.00009 2.03269 A43 1.86860 0.00000 0.00000 -0.00013 -0.00013 1.86847 A44 1.54615 0.00001 0.00000 -0.00002 -0.00002 1.54614 A45 1.78499 -0.00001 0.00000 -0.00025 -0.00025 1.78474 A46 2.22076 0.00000 0.00000 0.00014 0.00014 2.22089 A47 1.90159 0.00000 0.00000 -0.00007 -0.00007 1.90152 A48 2.03248 0.00000 0.00000 0.00015 0.00015 2.03262 A49 1.84735 -0.00002 0.00000 -0.00023 -0.00023 1.84712 A50 1.84730 0.00000 0.00000 -0.00010 -0.00010 1.84720 D1 -0.00001 0.00000 0.00000 0.00018 0.00018 0.00017 D2 2.89310 0.00000 0.00000 0.00000 0.00000 2.89310 D3 -2.89296 0.00000 0.00000 0.00013 0.00013 -2.89283 D4 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00011 D5 0.58135 0.00000 0.00000 -0.00028 -0.00028 0.58107 D6 -2.98731 0.00000 0.00000 0.00002 0.00002 -2.98729 D7 -1.15243 0.00000 0.00000 -0.00004 -0.00004 -1.15247 D8 -2.80984 0.00000 0.00000 -0.00023 -0.00023 -2.81007 D9 -0.09531 0.00000 0.00000 0.00006 0.00006 -0.09525 D10 1.73957 0.00000 0.00000 0.00001 0.00001 1.73958 D11 -0.58071 0.00000 0.00000 -0.00012 -0.00012 -0.58084 D12 2.98701 0.00000 0.00000 0.00015 0.00015 2.98716 D13 1.15208 0.00000 0.00000 0.00013 0.00013 1.15221 D14 2.81030 0.00000 0.00000 0.00006 0.00006 2.81036 D15 0.09484 0.00000 0.00000 0.00033 0.00033 0.09517 D16 -1.74009 0.00000 0.00000 0.00031 0.00031 -1.73978 D17 0.54959 0.00000 0.00000 0.00018 0.00018 0.54977 D18 2.72457 0.00000 0.00000 0.00014 0.00014 2.72471 D19 -1.55899 0.00000 0.00000 0.00016 0.00016 -1.55883 D20 -3.00575 0.00000 0.00000 -0.00010 -0.00010 -3.00585 D21 -0.83077 0.00000 0.00000 -0.00014 -0.00014 -0.83091 D22 1.16886 0.00000 0.00000 -0.00012 -0.00012 1.16874 D23 -1.21395 0.00000 0.00000 0.00004 0.00004 -1.21390 D24 0.96104 0.00000 0.00000 0.00000 0.00000 0.96104 D25 2.96066 0.00000 0.00000 0.00002 0.00002 2.96069 D26 -0.99693 0.00000 0.00000 -0.00001 -0.00001 -0.99694 D27 3.03945 0.00000 0.00000 0.00004 0.00004 3.03949 D28 1.00117 0.00000 0.00000 -0.00012 -0.00012 1.00105 D29 1.12666 0.00000 0.00000 0.00001 0.00001 1.12668 D30 -1.12014 0.00000 0.00000 0.00006 0.00006 -1.12008 D31 3.12477 0.00000 0.00000 -0.00010 -0.00010 3.12467 D32 -3.11113 0.00000 0.00000 0.00005 0.00005 -3.11109 D33 0.92525 0.00000 0.00000 0.00009 0.00009 0.92535 D34 -1.11303 0.00000 0.00000 -0.00007 -0.00007 -1.11309 D35 0.00118 0.00000 0.00000 -0.00026 -0.00026 0.00092 D36 2.16857 0.00000 0.00000 -0.00028 -0.00028 2.16828 D37 -2.09603 0.00000 0.00000 -0.00030 -0.00030 -2.09633 D38 -2.16614 0.00000 0.00000 -0.00023 -0.00023 -2.16636 D39 0.00125 0.00000 0.00000 -0.00025 -0.00025 0.00100 D40 2.01983 0.00000 0.00000 -0.00027 -0.00027 2.01957 D41 2.09855 0.00000 0.00000 -0.00025 -0.00025 2.09830 D42 -2.01725 0.00000 0.00000 -0.00027 -0.00027 -2.01753 D43 0.00133 0.00000 0.00000 -0.00029 -0.00029 0.00104 D44 -0.55149 0.00000 0.00000 0.00032 0.00032 -0.55117 D45 3.00477 0.00000 0.00000 0.00003 0.00003 3.00479 D46 1.21302 0.00000 0.00000 -0.00006 -0.00006 1.21296 D47 -2.72647 0.00000 0.00000 0.00033 0.00033 -2.72614 D48 0.82979 0.00000 0.00000 0.00004 0.00004 0.82983 D49 -0.96196 0.00000 0.00000 -0.00005 -0.00005 -0.96201 D50 1.55701 0.00000 0.00000 0.00035 0.00035 1.55736 D51 -1.16992 0.00000 0.00000 0.00005 0.00005 -1.16986 D52 -2.96166 0.00000 0.00000 -0.00003 -0.00003 -2.96170 D53 0.99596 0.00000 0.00000 0.00011 0.00011 0.99607 D54 -3.04047 0.00000 0.00000 0.00022 0.00022 -3.04025 D55 -1.00218 0.00001 0.00000 0.00034 0.00034 -1.00184 D56 -1.12754 0.00000 0.00000 0.00009 0.00009 -1.12745 D57 1.11922 0.00000 0.00000 0.00020 0.00020 1.11942 D58 -3.12568 0.00001 0.00000 0.00032 0.00032 -3.12536 D59 3.11016 0.00000 0.00000 0.00008 0.00008 3.11024 D60 -0.92627 0.00000 0.00000 0.00019 0.00019 -0.92608 D61 1.11202 0.00000 0.00000 0.00031 0.00031 1.11233 D62 -1.78394 0.00000 0.00000 0.00128 0.00128 -1.78266 D63 2.37540 0.00000 0.00000 0.00123 0.00123 2.37662 D64 0.30074 0.00001 0.00000 0.00125 0.00125 0.30199 D65 1.78413 0.00001 0.00000 -0.00128 -0.00128 1.78285 D66 -2.37520 0.00000 0.00000 -0.00115 -0.00115 -2.37635 D67 -0.30050 -0.00001 0.00000 -0.00131 -0.00131 -0.30181 D68 0.00057 0.00000 0.00000 -0.00006 -0.00006 0.00051 D69 -1.77254 -0.00001 0.00000 0.00001 0.00001 -1.77253 D70 1.91881 -0.00002 0.00000 -0.00044 -0.00044 1.91837 D71 1.77252 0.00001 0.00000 0.00053 0.00053 1.77305 D72 -0.00059 0.00000 0.00000 0.00060 0.00060 0.00001 D73 -2.59243 -0.00001 0.00000 0.00015 0.00015 -2.59228 D74 -1.91785 0.00002 0.00000 0.00030 0.00030 -1.91755 D75 2.59222 0.00001 0.00000 0.00037 0.00037 2.59259 D76 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00031 D77 -2.16043 0.00000 0.00000 -0.00071 -0.00071 -2.16114 D78 -0.18698 0.00000 0.00000 -0.00071 -0.00071 -0.18769 D79 2.47240 0.00000 0.00000 -0.00102 -0.00102 2.47138 D80 2.16017 0.00000 0.00000 0.00057 0.00057 2.16074 D81 0.18635 0.00000 0.00000 0.00086 0.00086 0.18722 D82 -2.47206 0.00000 0.00000 0.00046 0.00046 -2.47160 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001408 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-4.075748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3006 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5382 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7623 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5439 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1296 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6759 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0042 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.3092 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9482 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1683 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4849 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8256 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1634 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0607 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.965 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1832 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3209 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8248 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9623 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1838 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1684 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.054 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3259 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6585 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0002 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3419 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9493 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.2021 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4664 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5809 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.8868 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.8907 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.5654 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.5611 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.294 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0362 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5475 -DE/DX = 0.0 ! ! A39 A(3,16,22) 102.293 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2621 -DE/DX = 0.0 ! ! A41 A(17,16,22) 108.9519 -DE/DX = 0.0 ! ! A42 A(19,16,22) 116.4594 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.063 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.588 -DE/DX = 0.0 ! ! A45 A(6,17,23) 102.2724 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.24 -DE/DX = 0.0 ! ! A47 A(16,17,23) 108.9529 -DE/DX = 0.0 ! ! A48 A(20,17,23) 116.4523 -DE/DX = 0.0 ! ! A49 A(15,22,16) 105.8454 -DE/DX = 0.0 ! ! A50 A(15,23,17) 105.8424 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7625 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7542 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0088 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.3087 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1603 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -66.0295 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -160.9919 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4609 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 99.6699 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2723 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1432 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 66.0095 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0185 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.434 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -99.6997 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.4891 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1064 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.3236 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2167 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5994 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9706 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.5539 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 55.0634 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 169.6334 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -57.12 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) 174.1477 -DE/DX = 0.0 ! ! D28 D(2,3,16,22) 57.363 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 64.5531 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) -64.1792 -DE/DX = 0.0 ! ! D31 D(4,3,16,22) 179.0361 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) -178.2547 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 53.013 -DE/DX = 0.0 ! ! D34 D(9,3,16,22) -63.7717 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0676 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2496 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.0939 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1104 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0716 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.728 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.2379 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.5801 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0764 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5982 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1605 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 69.501 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.2153 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5435 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -55.1161 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2099 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -67.0313 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -169.6909 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.0643 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) -174.2061 -DE/DX = 0.0 ! ! D55 D(1,6,17,23) -57.4209 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -64.6032 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) 64.1265 -DE/DX = 0.0 ! ! D58 D(5,6,17,23) -179.0883 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) 178.199 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) -53.0713 -DE/DX = 0.0 ! ! D61 D(12,6,17,23) 63.7139 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -102.212 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 136.1002 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 17.2312 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 102.2232 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -136.0892 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -17.2175 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) 0.0326 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) -101.5591 -DE/DX = 0.0 ! ! D70 D(3,16,17,23) 109.9397 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) 101.5578 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.034 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -148.5351 -DE/DX = 0.0 ! ! D74 D(22,16,17,6) -109.8849 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 148.5233 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0222 -DE/DX = 0.0 ! ! D77 D(3,16,22,15) -123.7836 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -10.7131 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 141.6581 -DE/DX = 0.0 ! ! D80 D(6,17,23,15) 123.7688 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 10.6773 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -141.6389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785093 -0.705186 1.529406 2 6 0 0.785781 0.706260 1.529110 3 6 0 1.108528 1.366577 0.357869 4 6 0 2.115600 0.778369 -0.608513 5 6 0 2.115508 -0.779301 -0.607571 6 6 0 1.107210 -1.366206 0.358348 7 1 0 0.318147 -1.244415 2.349730 8 1 0 0.319488 1.246291 2.349281 9 1 0 0.971448 2.445548 0.305054 10 1 0 1.943695 1.170746 -1.619855 11 1 0 1.944819 -1.172830 -1.618659 12 1 0 0.969343 -2.445102 0.306051 13 1 0 3.112609 -1.140225 -0.319968 14 1 0 3.113130 1.139513 -0.322674 15 6 0 -2.578963 -0.000186 0.173610 16 6 0 -0.716795 0.691705 -0.871313 17 6 0 -0.716495 -0.691674 -0.871183 18 1 0 -3.468104 -0.000142 -0.481673 19 1 0 -0.388544 1.346440 -1.666908 20 1 0 -0.388330 -1.346097 -1.667098 21 1 0 -2.876882 -0.000320 1.225824 22 8 0 -1.780927 1.143907 -0.094689 23 8 0 -1.780766 -1.144231 -0.094860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 C 2.401939 1.382747 0.000000 4 C 2.922650 2.518541 1.514621 0.000000 5 C 2.518366 2.922408 2.559468 1.557670 0.000000 6 C 1.382781 2.401898 2.732783 2.559467 1.514636 7 H 1.087078 2.167310 3.377794 4.009201 3.491771 8 H 2.167313 1.087081 2.145408 3.491922 4.008951 9 H 3.385394 2.134926 1.088926 2.218823 3.541386 10 H 3.844388 3.387106 2.155746 1.098327 2.203842 11 H 3.387324 3.844840 3.324850 2.203801 1.098316 12 H 2.134913 3.385358 3.814571 3.541341 2.218849 13 H 3.004459 3.498960 3.280222 2.181350 1.098722 14 H 3.500411 3.005556 2.129114 1.098725 2.181344 15 C 3.694871 3.695666 3.936950 4.822528 4.822377 16 C 3.157597 2.831956 2.301769 2.845880 3.202399 17 C 2.831567 3.157920 3.012918 3.201684 2.845595 18 H 4.757226 4.757918 4.849568 5.639141 5.639119 19 H 3.975300 3.464592 2.518203 2.777344 3.451267 20 H 3.464870 3.975733 3.701307 3.450163 2.777240 21 H 3.741531 3.742504 4.301772 5.375502 5.375138 22 O 3.555458 3.068590 2.933145 3.947221 4.375384 23 O 3.068327 3.556510 3.854496 4.375146 3.946771 6 7 8 9 10 6 C 0.000000 7 H 2.145474 0.000000 8 H 3.377789 2.490706 0.000000 9 H 3.814543 4.268879 2.458075 0.000000 10 H 3.324021 4.922704 4.289265 2.505127 0.000000 11 H 2.155815 4.289440 4.923250 4.211981 2.343576 12 H 1.088926 2.458115 4.268897 4.890651 4.211036 13 H 2.129038 3.866156 4.541131 4.222913 2.897697 14 H 3.281179 4.542773 3.867194 2.585842 1.746777 15 C 3.935480 3.831038 3.832527 4.313271 5.004201 16 C 3.012317 3.898048 3.428363 2.703695 2.804995 17 C 2.300573 3.427869 3.898763 3.751646 3.332525 18 H 4.848222 4.888840 4.890168 5.129323 5.652786 19 H 3.700998 4.831700 4.079352 2.635574 2.339320 20 H 2.517831 4.079750 4.832472 4.484970 3.431482 21 H 4.300133 3.608205 3.610121 4.651852 5.719025 22 O 3.853212 4.010658 3.224161 3.070770 4.024880 23 O 2.931736 3.223584 4.012417 4.541049 4.642880 11 12 13 14 15 11 H 0.000000 12 H 2.504942 0.000000 13 H 1.746824 2.586154 0.000000 14 H 2.896801 4.223811 2.279739 0.000000 15 C 5.005189 4.311105 5.825572 5.826245 0.000000 16 C 3.334547 3.750840 4.280686 3.894851 2.244604 17 C 2.805854 2.702302 3.894492 4.280203 2.244668 18 H 5.653995 5.127306 6.680697 6.681073 1.104522 19 H 3.434186 4.484664 4.500647 3.756528 3.162095 20 H 2.340075 2.635224 3.756822 4.499551 3.162049 21 H 5.719673 4.649342 6.289901 6.291050 1.093577 22 O 4.644452 4.539335 5.405062 4.899367 1.420491 23 O 4.025266 3.068566 4.898552 5.405332 1.420574 16 17 18 19 20 16 C 0.000000 17 C 1.383379 0.000000 18 H 2.863594 2.863789 0.000000 19 H 1.081388 2.212383 3.563952 0.000000 20 H 2.212194 1.081408 3.563963 2.692538 0.000000 21 H 3.089152 3.089123 1.806956 4.046417 4.046357 22 O 1.392842 2.259495 2.074890 2.109887 3.257594 23 O 2.259551 1.392896 2.075011 3.257769 2.109872 21 22 23 21 H 0.000000 22 O 2.062554 0.000000 23 O 2.062573 2.288138 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 -0.813726 0.704891 1.467159 2 6 0 -0.814578 -0.706555 1.466476 3 6 0 -1.103800 -1.366530 0.286318 4 6 0 -2.082771 -0.777945 -0.708297 5 6 0 -2.082517 0.779725 -0.706948 6 6 0 -1.102164 1.366252 0.287545 7 1 0 -0.370350 1.243849 2.300633 8 1 0 -0.371980 -1.246856 2.299498 9 1 0 -0.965397 -2.445506 0.237162 10 1 0 -1.882080 -1.170084 -1.714415 11 1 0 -1.882954 1.173491 -1.712642 12 1 0 -0.962728 2.445144 0.239490 13 1 0 -3.087386 1.140703 -0.447865 14 1 0 -3.088107 -1.139033 -0.451178 15 6 0 2.587616 -0.000195 0.207874 16 6 0 0.755988 -0.691578 -0.890020 17 6 0 0.755852 0.691801 -0.889539 18 1 0 3.495121 -0.000186 -0.421731 19 1 0 0.450529 -1.346067 -1.694841 20 1 0 0.450647 1.346470 -1.694338 21 1 0 2.855343 -0.000369 1.268173 22 8 0 1.797435 -1.144116 -0.083419 23 8 0 1.797557 1.144022 -0.083000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533169 0.9989049 0.9273202 ********************************************************************** 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 -- -19.16818 -19.16813 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50066 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43986 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36266 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32853 -0.32253 -0.31725 -0.27467 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00463 0.01544 0.08100 0.10929 0.11266 Alpha virt. eigenvalues -- 0.11965 0.13057 0.13383 0.14564 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21249 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48733 0.50571 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54681 0.57018 0.57365 0.58248 Alpha virt. eigenvalues -- 0.58292 0.60598 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68026 0.69181 0.72548 0.73816 0.74710 Alpha virt. eigenvalues -- 0.76304 0.80487 0.81301 0.82472 0.83567 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85909 0.86660 0.88227 Alpha virt. eigenvalues -- 0.88804 0.89109 0.89724 0.90403 0.91949 Alpha virt. eigenvalues -- 0.95054 0.96227 0.97336 0.98565 1.01137 Alpha virt. eigenvalues -- 1.05335 1.07603 1.12043 1.12964 1.14031 Alpha virt. eigenvalues -- 1.14805 1.19957 1.20299 1.25151 1.28984 Alpha virt. eigenvalues -- 1.31435 1.32925 1.39997 1.41509 1.44140 Alpha virt. eigenvalues -- 1.46295 1.48673 1.53312 1.56371 1.58425 Alpha virt. eigenvalues -- 1.62899 1.64396 1.67993 1.73243 1.74690 Alpha virt. eigenvalues -- 1.75981 1.79209 1.85798 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89863 1.94413 1.96130 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01309 2.01544 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-0.000013 -0.000013 -0.000004 0.000142 0.000696 13 14 15 16 17 18 1 C -0.005817 0.001823 0.002094 -0.027155 -0.014301 0.000173 2 C 0.001832 -0.005797 0.002087 -0.014226 -0.027099 0.000172 3 C 0.002199 -0.034289 0.001058 0.108591 -0.005084 -0.000104 4 C -0.035153 0.368648 0.000003 -0.016283 -0.008670 0.000003 5 C 0.368642 -0.035157 0.000003 -0.008684 -0.016369 0.000003 6 C -0.034288 0.002212 0.001062 -0.005097 0.108693 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000246 0.000047 0.000002 8 H -0.000002 -0.000064 0.000109 0.000050 0.000247 0.000002 9 H -0.000109 -0.000544 -0.000073 -0.008912 0.000942 0.000000 10 H 0.004715 -0.043459 -0.000011 -0.005297 0.000463 0.000001 11 H -0.043439 0.004707 -0.000011 0.000463 -0.005281 0.000001 12 H -0.000539 -0.000109 -0.000074 0.000946 -0.008938 0.000000 13 H 0.601452 -0.010679 0.000000 0.000388 0.002107 0.000000 14 H -0.010679 0.601474 0.000000 0.002104 0.000389 0.000000 15 C 0.000000 0.000000 4.653342 -0.062500 -0.062506 0.344940 16 C 0.000388 0.002104 -0.062500 4.925632 0.511434 0.005052 17 C 0.002107 0.000389 -0.062506 0.511434 4.925762 0.005057 18 H 0.000000 0.000000 0.344940 0.005052 0.005057 0.685921 19 H 0.000014 -0.000275 0.005512 0.363420 -0.045547 0.000719 20 H -0.000275 0.000014 0.005511 -0.045539 0.363408 0.000720 21 H 0.000000 0.000000 0.370043 0.005085 0.005078 -0.067674 22 O -0.000001 -0.000024 0.265681 0.232700 -0.040892 -0.050461 23 O -0.000024 -0.000001 0.265662 -0.040890 0.232663 -0.050456 19 20 21 22 23 1 C 0.001157 -0.000238 -0.000028 0.002499 0.001629 2 C -0.000247 0.001154 -0.000028 0.001631 0.002481 3 C -0.025367 0.001566 0.000223 -0.020387 -0.000061 4 C -0.002074 0.000175 -0.000003 0.000364 0.000171 5 C 0.000180 -0.002059 -0.000003 0.000172 0.000369 6 C 0.001566 -0.025407 0.000224 -0.000066 -0.020449 7 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 8 H -0.000105 0.000012 0.000087 0.000451 -0.000013 9 H 0.000010 -0.000045 0.000003 0.000692 -0.000013 10 H 0.007922 -0.000512 -0.000001 0.000142 -0.000004 11 H -0.000509 0.007910 -0.000001 -0.000004 0.000142 12 H -0.000045 0.000005 0.000003 -0.000014 0.000696 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 15 C 0.005512 0.005511 0.370043 0.265681 0.265662 16 C 0.363420 -0.045539 0.005085 0.232700 -0.040890 17 C -0.045547 0.363408 0.005078 -0.040892 0.232663 18 H 0.000719 0.000720 -0.067674 -0.050461 -0.050456 19 H 0.566884 -0.000242 -0.000316 -0.034863 0.002095 20 H -0.000242 0.566964 -0.000316 0.002096 -0.034870 21 H -0.000316 -0.000316 0.603149 -0.034091 -0.034096 22 O -0.034863 0.002096 -0.034091 8.198717 -0.046001 23 O 0.002095 -0.034870 -0.034096 -0.046001 8.198923 Mulliken charges: 1 1 C -0.101640 2 C -0.101589 3 C -0.147897 4 C -0.278330 5 C -0.278280 6 C -0.147926 7 H 0.123291 8 H 0.123293 9 H 0.124708 10 H 0.127341 11 H 0.127350 12 H 0.124741 13 H 0.149042 14 H 0.149027 15 C 0.207958 16 C 0.078473 17 C 0.078396 18 H 0.126034 19 H 0.160100 20 H 0.160075 21 H 0.152572 22 O -0.478329 23 O -0.478408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021651 2 C 0.021704 3 C -0.023189 4 C -0.001962 5 C -0.001888 6 C -0.023185 15 C 0.486563 16 C 0.238572 17 C 0.238471 22 O -0.478329 23 O -0.478408 Electronic spatial extent (au): = 1485.3103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1281 Y= -0.0003 Z= -1.0835 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3032 ZZ= -62.1433 XY= -0.0011 XZ= 2.8257 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4425 YY= -2.3012 ZZ= 1.8587 XY= -0.0011 XZ= 2.8257 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7729 YYY= -0.0023 ZZZ= -0.8997 XYY= -4.0802 XXY= -0.0046 XXZ= 0.4498 XZZ= 11.0190 YZZ= -0.0049 YYZ= -2.8071 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.0307 YYYY= -453.5232 ZZZZ= -374.8500 XXXY= -0.0207 XXXZ= 18.8739 YYYX= 0.0105 YYYZ= -0.0012 ZZZX= 10.3853 ZZZY= -0.0071 XXYY= -281.2531 XXZZ= -255.2604 YYZZ= -134.5062 XXYZ= 0.0057 YYXZ= 1.1864 ZZXY= 0.0002 N-N= 6.491242076250D+02 E-N=-2.463355779688D+03 KE= 4.958691117284D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168176 29.026297 2 O -19.168134 29.026323 3 O -10.286027 15.888300 4 O -10.237381 15.880864 5 O -10.236773 15.892188 6 O -10.185790 15.881684 7 O -10.185619 15.887772 8 O -10.185000 15.891282 9 O -10.184984 15.885122 10 O -10.169179 15.876569 11 O -10.168689 15.886133 12 O -1.102105 2.290499 13 O -1.006405 2.783794 14 O -0.830585 1.393768 15 O -0.761112 1.732925 16 O -0.735993 1.473518 17 O -0.729962 1.511905 18 O -0.641462 1.871435 19 O -0.607866 1.697300 20 O -0.606737 1.504584 21 O -0.585296 1.405904 22 O -0.528815 1.344144 23 O -0.500656 1.235563 24 O -0.494697 0.988563 25 O -0.470850 1.372421 26 O -0.453110 1.130022 27 O -0.451438 1.557986 28 O -0.439865 1.455760 29 O -0.408477 1.373765 30 O -0.397522 1.222835 31 O -0.388489 1.335616 32 O -0.379547 1.737588 33 O -0.362665 1.576050 34 O -0.351201 2.032215 35 O -0.345835 1.372125 36 O -0.328531 2.080439 37 O -0.322529 1.473918 38 O -0.317253 1.376150 39 O -0.274671 1.485386 40 O -0.196484 1.364330 41 O -0.190491 1.731512 42 V -0.004626 1.485929 43 V 0.015439 1.609611 44 V 0.080995 0.915247 45 V 0.109293 1.687680 46 V 0.112661 1.183980 47 V 0.119652 0.934080 48 V 0.130569 1.027666 49 V 0.133831 1.168712 50 V 0.145639 1.769848 51 V 0.154502 1.476429 52 V 0.169640 1.340308 53 V 0.171658 1.165934 54 V 0.175186 1.480708 55 V 0.180033 1.674142 56 V 0.197240 1.279853 57 V 0.202992 1.210206 58 V 0.212490 2.247150 59 V 0.242891 1.377384 60 V 0.243183 1.426358 61 V 0.247895 1.298370 62 V 0.305773 1.659879 63 V 0.317430 1.461549 64 V 0.328689 1.784429 65 V 0.375842 2.420353 66 V 0.435519 1.974738 67 V 0.470773 1.835939 68 V 0.482680 1.849692 69 V 0.487332 1.724176 70 V 0.505714 1.943247 71 V 0.530408 2.091359 72 V 0.534077 2.106627 73 V 0.546813 2.682746 74 V 0.570185 2.010529 75 V 0.573646 2.105379 76 V 0.582482 1.894956 77 V 0.582915 2.330915 78 V 0.605978 2.037351 79 V 0.626447 1.941506 80 V 0.646692 2.544724 81 V 0.651720 2.585636 82 V 0.680264 2.396349 83 V 0.691806 2.207531 84 V 0.725479 2.419958 85 V 0.738160 2.502917 86 V 0.747097 2.102431 87 V 0.763038 2.595226 88 V 0.804869 2.690034 89 V 0.813011 2.492996 90 V 0.824719 2.636077 91 V 0.835672 2.550221 92 V 0.847792 2.543864 93 V 0.849119 2.717372 94 V 0.859087 2.467914 95 V 0.866602 2.758885 96 V 0.882268 2.477086 97 V 0.888045 2.763355 98 V 0.891086 2.716613 99 V 0.897241 2.420860 100 V 0.904025 2.640403 101 V 0.919492 2.645825 102 V 0.950539 2.581804 103 V 0.962273 2.723011 104 V 0.973359 2.502653 105 V 0.985647 2.701925 106 V 1.011365 2.627030 107 V 1.053351 2.444332 108 V 1.076034 2.863647 109 V 1.120431 2.669707 110 V 1.129636 2.449075 111 V 1.140307 2.491507 112 V 1.148053 2.913046 113 V 1.199571 2.730411 114 V 1.202990 2.411262 115 V 1.251505 2.443016 116 V 1.289836 2.611163 117 V 1.314345 3.090533 118 V 1.329245 2.513421 119 V 1.399965 2.551041 120 V 1.415085 2.593840 121 V 1.441401 2.613739 122 V 1.462950 2.614665 123 V 1.486728 2.665496 124 V 1.533123 2.751184 125 V 1.563708 2.815514 126 V 1.584247 2.784815 127 V 1.628986 2.826502 128 V 1.643961 2.794582 129 V 1.679931 2.875309 130 V 1.732429 2.883774 131 V 1.746896 2.873438 132 V 1.759809 3.108652 133 V 1.792092 3.008179 134 V 1.857980 3.081158 135 V 1.870911 3.167545 136 V 1.893788 3.375261 137 V 1.898628 3.266165 138 V 1.944129 3.272892 139 V 1.961297 3.454137 140 V 1.963129 3.439472 141 V 1.988871 3.731684 142 V 2.013093 3.677868 143 V 2.015442 3.675878 144 V 2.023205 3.500309 145 V 2.059183 3.569024 146 V 2.077782 3.498378 147 V 2.098704 3.469566 148 V 2.113554 3.535365 149 V 2.181304 3.674361 150 V 2.183796 3.631761 151 V 2.237796 3.551363 152 V 2.261866 3.625901 153 V 2.278100 3.580551 154 V 2.279541 3.533860 155 V 2.316213 3.724236 156 V 2.318611 3.591524 157 V 2.372349 3.754034 158 V 2.414566 3.847191 159 V 2.448612 3.809349 160 V 2.459858 3.794980 161 V 2.464089 3.874456 162 V 2.482297 3.840191 163 V 2.510827 4.035228 164 V 2.550496 3.953371 165 V 2.590728 4.382946 166 V 2.633658 4.414774 167 V 2.648686 4.252936 168 V 2.674130 4.230483 169 V 2.691914 4.389591 170 V 2.701503 4.314890 171 V 2.754727 4.306767 172 V 2.767668 4.287749 173 V 2.803368 4.638359 174 V 2.888637 4.501894 175 V 2.896688 4.659947 176 V 2.943387 4.756907 177 V 3.132712 4.935697 178 V 3.137585 4.878383 179 V 4.011939 10.923843 180 V 4.124205 10.774185 181 V 4.127701 10.127572 182 V 4.223119 10.318078 183 V 4.288329 10.231702 184 V 4.360733 10.435418 185 V 4.379817 10.328853 186 V 4.448611 10.394627 187 V 4.509006 10.502827 188 V 4.603205 10.567376 189 V 4.870865 11.529267 Total kinetic energy from orbitals= 4.958691117284D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\08-Dec-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full\\optimisation of sem pm6 optim ised Reaction of Cyclohexadiene and 1,3-Dioxole endo TS using B3LYP/6- 31G(d)\\0,1\C,0.7850925303,-0.7051859237,1.5294058125\C,0.7857813705,0 .7062597003,1.5291095995\C,1.10852801,1.3665766973,0.3578685888\C,2.11 55998636,0.7783687766,-0.6085131786\C,2.1155081287,-0.7793011619,-0.60 75709236\C,1.1072098548,-1.3662057593,0.3583477466\H,0.3181470094,-1.2 444151818,2.3497302139\H,0.3194876725,1.2462906515,2.3492811814\H,0.97 14476446,2.4455481518,0.3050542145\H,1.9436947536,1.1707455222,-1.6198 545964\H,1.9448185102,-1.1728302061,-1.6186586539\H,0.9693428077,-2.44 51019303,0.3060510085\H,3.1126086866,-1.1402250097,-0.3199678802\H,3.1 131303819,1.1395126772,-0.3226744855\C,-2.5789625196,-0.0001860797,0.1 736100506\C,-0.7167946523,0.6917045522,-0.8713125183\C,-0.716494766,-0 .6916742428,-0.8711828981\H,-3.468103544,-0.0001417571,-0.481673319\H, -0.3885438532,1.3464402792,-1.6669076206\H,-0.3883298994,-1.3460974181 ,-1.6670980558\H,-2.8768818604,-0.0003202314,1.2258244178\O,-1.7809267 862,1.1439067102,-0.0946885859\O,-1.7807663433,-1.1442308166,-0.094860 1181\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=5.139e-0 9\RMSF=1.061e-05\Dipole=0.0625658,0.0002303,-0.4246733\Quadrupole=0.44 9907,-1.710904,1.260997,-0.0000458,-2.1274716,-0.0004276\PG=C01 [X(C9H 12O2)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 1 hours 23 minutes 42.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 8 14:40:48 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" ---------------------------------------------------------------------- optimisation of sem pm6 optimised Reaction of Cyclohexadiene and 1,3-D ioxole endo TS using B3LYP/6-31G(d) ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850925303,-0.7051859237,1.5294058125 C,0,0.7857813705,0.7062597003,1.5291095995 C,0,1.10852801,1.3665766973,0.3578685888 C,0,2.1155998636,0.7783687766,-0.6085131786 C,0,2.1155081287,-0.7793011619,-0.6075709236 C,0,1.1072098548,-1.3662057593,0.3583477466 H,0,0.3181470094,-1.2444151818,2.3497302139 H,0,0.3194876725,1.2462906515,2.3492811814 H,0,0.9714476446,2.4455481518,0.3050542145 H,0,1.9436947536,1.1707455222,-1.6198545964 H,0,1.9448185102,-1.1728302061,-1.6186586539 H,0,0.9693428077,-2.4451019303,0.3060510085 H,0,3.1126086866,-1.1402250097,-0.3199678802 H,0,3.1131303819,1.1395126772,-0.3226744855 C,0,-2.5789625196,-0.0001860797,0.1736100506 C,0,-0.7167946523,0.6917045522,-0.8713125183 C,0,-0.716494766,-0.6916742428,-0.8711828981 H,0,-3.468103544,-0.0001417571,-0.481673319 H,0,-0.3885438532,1.3464402792,-1.6669076206 H,0,-0.3883298994,-1.3460974181,-1.6670980558 H,0,-2.8768818604,-0.0003202314,1.2258244178 O,0,-1.7809267862,1.1439067102,-0.0946885859 O,0,-1.7807663433,-1.1442308166,-0.0948601181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3827 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3006 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5382 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7623 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1331 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5439 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7624 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1296 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6759 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0042 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.3092 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9482 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1683 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4849 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8256 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1634 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0607 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.965 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1832 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3209 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8248 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9623 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1838 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1684 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.054 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3259 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6585 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0002 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3419 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9493 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.2021 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4664 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5809 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.8868 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.8907 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.5654 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.5611 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.294 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0362 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5475 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 102.293 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2621 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 108.9519 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 116.4594 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.063 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.588 calculate D2E/DX2 analytically ! ! A45 A(6,17,23) 102.2724 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.24 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 108.9529 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 116.4523 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 105.8454 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 105.8424 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7625 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7542 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0088 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.3087 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1603 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -66.0295 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -160.9919 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4609 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 99.6699 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2723 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1432 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.0095 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0185 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.434 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -99.6997 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.4891 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1064 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.3236 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2167 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5994 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9706 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.5539 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 55.0634 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 169.6334 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -57.12 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) 174.1477 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,22) 57.363 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 64.5531 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) -64.1792 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,22) 179.0361 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -178.2547 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 53.013 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,22) -63.7717 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0676 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.2496 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.0939 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1104 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0716 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.728 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2379 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.5801 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0764 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5982 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.1605 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 69.501 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.2153 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5435 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -55.1161 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.2099 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -67.0313 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -169.6909 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 57.0643 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) -174.2061 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,23) -57.4209 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -64.6032 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) 64.1265 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,23) -179.0883 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) 178.199 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) -53.0713 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,23) 63.7139 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -102.212 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 136.1002 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 17.2312 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 102.2232 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -136.0892 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -17.2175 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) 0.0326 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) -101.5591 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,23) 109.9397 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) 101.5578 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.034 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -148.5351 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,6) -109.8849 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 148.5233 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0222 calculate D2E/DX2 analytically ! ! D77 D(3,16,22,15) -123.7836 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -10.7131 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 141.6581 calculate D2E/DX2 analytically ! ! D80 D(6,17,23,15) 123.7688 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 10.6773 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -141.6389 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 0.785093 -0.705186 1.529406 2 6 0 0.785781 0.706260 1.529110 3 6 0 1.108528 1.366577 0.357869 4 6 0 2.115600 0.778369 -0.608513 5 6 0 2.115508 -0.779301 -0.607571 6 6 0 1.107210 -1.366206 0.358348 7 1 0 0.318147 -1.244415 2.349730 8 1 0 0.319488 1.246291 2.349281 9 1 0 0.971448 2.445548 0.305054 10 1 0 1.943695 1.170746 -1.619855 11 1 0 1.944819 -1.172830 -1.618659 12 1 0 0.969343 -2.445102 0.306051 13 1 0 3.112609 -1.140225 -0.319968 14 1 0 3.113130 1.139513 -0.322674 15 6 0 -2.578963 -0.000186 0.173610 16 6 0 -0.716795 0.691705 -0.871313 17 6 0 -0.716495 -0.691674 -0.871183 18 1 0 -3.468104 -0.000142 -0.481673 19 1 0 -0.388544 1.346440 -1.666908 20 1 0 -0.388330 -1.346097 -1.667098 21 1 0 -2.876882 -0.000320 1.225824 22 8 0 -1.780927 1.143907 -0.094689 23 8 0 -1.780766 -1.144231 -0.094860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 C 2.401939 1.382747 0.000000 4 C 2.922650 2.518541 1.514621 0.000000 5 C 2.518366 2.922408 2.559468 1.557670 0.000000 6 C 1.382781 2.401898 2.732783 2.559467 1.514636 7 H 1.087078 2.167310 3.377794 4.009201 3.491771 8 H 2.167313 1.087081 2.145408 3.491922 4.008951 9 H 3.385394 2.134926 1.088926 2.218823 3.541386 10 H 3.844388 3.387106 2.155746 1.098327 2.203842 11 H 3.387324 3.844840 3.324850 2.203801 1.098316 12 H 2.134913 3.385358 3.814571 3.541341 2.218849 13 H 3.004459 3.498960 3.280222 2.181350 1.098722 14 H 3.500411 3.005556 2.129114 1.098725 2.181344 15 C 3.694871 3.695666 3.936950 4.822528 4.822377 16 C 3.157597 2.831956 2.301769 2.845880 3.202399 17 C 2.831567 3.157920 3.012918 3.201684 2.845595 18 H 4.757226 4.757918 4.849568 5.639141 5.639119 19 H 3.975300 3.464592 2.518203 2.777344 3.451267 20 H 3.464870 3.975733 3.701307 3.450163 2.777240 21 H 3.741531 3.742504 4.301772 5.375502 5.375138 22 O 3.555458 3.068590 2.933145 3.947221 4.375384 23 O 3.068327 3.556510 3.854496 4.375146 3.946771 6 7 8 9 10 6 C 0.000000 7 H 2.145474 0.000000 8 H 3.377789 2.490706 0.000000 9 H 3.814543 4.268879 2.458075 0.000000 10 H 3.324021 4.922704 4.289265 2.505127 0.000000 11 H 2.155815 4.289440 4.923250 4.211981 2.343576 12 H 1.088926 2.458115 4.268897 4.890651 4.211036 13 H 2.129038 3.866156 4.541131 4.222913 2.897697 14 H 3.281179 4.542773 3.867194 2.585842 1.746777 15 C 3.935480 3.831038 3.832527 4.313271 5.004201 16 C 3.012317 3.898048 3.428363 2.703695 2.804995 17 C 2.300573 3.427869 3.898763 3.751646 3.332525 18 H 4.848222 4.888840 4.890168 5.129323 5.652786 19 H 3.700998 4.831700 4.079352 2.635574 2.339320 20 H 2.517831 4.079750 4.832472 4.484970 3.431482 21 H 4.300133 3.608205 3.610121 4.651852 5.719025 22 O 3.853212 4.010658 3.224161 3.070770 4.024880 23 O 2.931736 3.223584 4.012417 4.541049 4.642880 11 12 13 14 15 11 H 0.000000 12 H 2.504942 0.000000 13 H 1.746824 2.586154 0.000000 14 H 2.896801 4.223811 2.279739 0.000000 15 C 5.005189 4.311105 5.825572 5.826245 0.000000 16 C 3.334547 3.750840 4.280686 3.894851 2.244604 17 C 2.805854 2.702302 3.894492 4.280203 2.244668 18 H 5.653995 5.127306 6.680697 6.681073 1.104522 19 H 3.434186 4.484664 4.500647 3.756528 3.162095 20 H 2.340075 2.635224 3.756822 4.499551 3.162049 21 H 5.719673 4.649342 6.289901 6.291050 1.093577 22 O 4.644452 4.539335 5.405062 4.899367 1.420491 23 O 4.025266 3.068566 4.898552 5.405332 1.420574 16 17 18 19 20 16 C 0.000000 17 C 1.383379 0.000000 18 H 2.863594 2.863789 0.000000 19 H 1.081388 2.212383 3.563952 0.000000 20 H 2.212194 1.081408 3.563963 2.692538 0.000000 21 H 3.089152 3.089123 1.806956 4.046417 4.046357 22 O 1.392842 2.259495 2.074890 2.109887 3.257594 23 O 2.259551 1.392896 2.075011 3.257769 2.109872 21 22 23 21 H 0.000000 22 O 2.062554 0.000000 23 O 2.062573 2.288138 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 -0.813726 0.704891 1.467159 2 6 0 -0.814578 -0.706555 1.466476 3 6 0 -1.103800 -1.366530 0.286318 4 6 0 -2.082771 -0.777945 -0.708297 5 6 0 -2.082517 0.779725 -0.706948 6 6 0 -1.102164 1.366252 0.287545 7 1 0 -0.370350 1.243849 2.300633 8 1 0 -0.371980 -1.246856 2.299498 9 1 0 -0.965397 -2.445506 0.237162 10 1 0 -1.882080 -1.170084 -1.714415 11 1 0 -1.882954 1.173491 -1.712642 12 1 0 -0.962728 2.445144 0.239490 13 1 0 -3.087386 1.140703 -0.447865 14 1 0 -3.088107 -1.139033 -0.451178 15 6 0 2.587616 -0.000195 0.207874 16 6 0 0.755988 -0.691578 -0.890020 17 6 0 0.755852 0.691801 -0.889539 18 1 0 3.495121 -0.000186 -0.421731 19 1 0 0.450529 -1.346067 -1.694841 20 1 0 0.450647 1.346470 -1.694338 21 1 0 2.855343 -0.000369 1.268173 22 8 0 1.797435 -1.144116 -0.083419 23 8 0 1.797557 1.144022 -0.083000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533169 0.9989049 0.9273202 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537720102758 1.332050139016 2.772527839406 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 -1.537720102758 1.332050139016 2.772527839406 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 -1.537720102758 1.332050139016 2.772527839406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537720102758 1.332050139016 2.772527839406 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.539328972193 -1.335195120897 2.771237828757 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.539328972193 -1.335195120897 2.771237828757 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.539328972193 -1.335195120897 2.771237828757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.539328972193 -1.335195120897 2.771237828757 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.085879502533 -2.582367459880 0.541062509594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.085879502533 -2.582367459880 0.541062509594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.085879502533 -2.582367459880 0.541062509594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.085879502533 -2.582367459880 0.541062509594 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935866441924 -1.470102495897 -1.338487741379 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 C4 Shell 14 SP 3 bf 47 - 50 -3.935866441924 -1.470102495897 -1.338487741379 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 C4 Shell 15 SP 1 bf 51 - 54 -3.935866441924 -1.470102495897 -1.338487741379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935866441924 -1.470102495897 -1.338487741379 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935386834533 1.473466493493 -1.335937811632 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 C5 Shell 18 SP 3 bf 62 - 65 -3.935386834533 1.473466493493 -1.335937811632 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 C5 Shell 19 SP 1 bf 66 - 69 -3.935386834533 1.473466493493 -1.335937811632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935386834533 1.473466493493 -1.335937811632 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.082788750810 2.581842198696 0.543381098060 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 C6 Shell 22 SP 3 bf 77 - 80 -2.082788750810 2.581842198696 0.543381098060 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 C6 Shell 23 SP 1 bf 81 - 84 -2.082788750810 2.581842198696 0.543381098060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.082788750810 2.581842198696 0.543381098060 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699860504280 2.350534737204 4.347565939091 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699860504280 2.350534737204 4.347565939091 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.702939885137 -2.356216427850 4.345421943886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.702939885137 -2.356216427850 4.345421943886 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.824336085079 -4.621335692663 0.448171815965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.824336085079 -4.621335692663 0.448171815965 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.556616612491 -2.211138953192 -3.239774109334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.556616612491 -2.211138953192 -3.239774109334 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.558266486201 2.217576856698 -3.236424597339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.558266486201 2.217576856698 -3.236424597339 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.819292431250 4.620652199149 0.452570586217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.819292431250 4.620652199149 0.452570586217 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.834313799456 2.155616932859 -0.846341325244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.834313799456 2.155616932859 -0.846341325244 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.835675884050 -2.152461334887 -0.852601918770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.835675884050 -2.152461334887 -0.852601918770 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889885935137 -0.000368019018 0.392825822390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889885935137 -0.000368019018 0.392825822390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889885935137 -0.000368019018 0.392825822390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889885935137 -0.000368019018 0.392825822390 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428609906080 -1.306892577952 -1.681893784252 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 C16 Shell 46 SP 3 bf 123 - 126 1.428609906080 -1.306892577952 -1.681893784252 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 C16 Shell 47 SP 1 bf 127 - 130 1.428609906080 -1.306892577952 -1.681893784252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428609906080 -1.306892577952 -1.681893784252 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428353677104 1.307314385272 -1.680985643147 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 C17 Shell 50 SP 3 bf 138 - 141 1.428353677104 1.307314385272 -1.680985643147 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 C17 Shell 51 SP 1 bf 142 - 145 1.428353677104 1.307314385272 -1.680985643147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428353677104 1.307314385272 -1.680985643147 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.604822136920 -0.000350639642 -0.796955200178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.604822136920 -0.000350639642 -0.796955200178 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851376260879 -2.543698479529 -3.202785709014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851376260879 -2.543698479529 -3.202785709014 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851599861996 2.544460305688 -3.201834462183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851599861996 2.544460305688 -3.201834462183 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.395815640615 -0.000696704701 2.396500162805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.395815640615 -0.000696704701 2.396500162805 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396660433694 -2.162065865715 -0.157638969460 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 O22 Shell 62 SP 3 bf 161 - 164 3.396660433694 -2.162065865715 -0.157638969460 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 O22 Shell 63 SP 1 bf 165 - 168 3.396660433694 -2.162065865715 -0.157638969460 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396660433694 -2.162065865715 -0.157638969460 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396891354570 2.161887358699 -0.156847759626 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 O23 Shell 66 SP 3 bf 176 - 179 3.396891354570 2.161887358699 -0.156847759626 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 O23 Shell 67 SP 1 bf 180 - 183 3.396891354570 2.161887358699 -0.156847759626 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396891354570 2.161887358699 -0.156847759626 0.8000000000D+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 649.1242076250 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) = -500.490586513 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.25D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 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 -- -19.16818 -19.16813 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50066 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43986 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36266 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32853 -0.32253 -0.31725 -0.27467 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00463 0.01544 0.08100 0.10929 0.11266 Alpha virt. eigenvalues -- 0.11965 0.13057 0.13383 0.14564 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17519 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21249 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48733 0.50571 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54681 0.57018 0.57365 0.58248 Alpha virt. eigenvalues -- 0.58292 0.60598 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68026 0.69181 0.72548 0.73816 0.74710 Alpha virt. eigenvalues -- 0.76304 0.80487 0.81301 0.82472 0.83567 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85909 0.86660 0.88227 Alpha virt. eigenvalues -- 0.88804 0.89109 0.89724 0.90403 0.91949 Alpha virt. eigenvalues -- 0.95054 0.96227 0.97336 0.98565 1.01137 Alpha virt. eigenvalues -- 1.05335 1.07603 1.12043 1.12964 1.14031 Alpha virt. eigenvalues -- 1.14805 1.19957 1.20299 1.25151 1.28984 Alpha virt. eigenvalues -- 1.31435 1.32925 1.39997 1.41509 1.44140 Alpha virt. eigenvalues -- 1.46295 1.48673 1.53312 1.56371 1.58425 Alpha virt. eigenvalues -- 1.62899 1.64396 1.67993 1.73243 1.74690 Alpha virt. eigenvalues -- 1.75981 1.79209 1.85798 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89863 1.94413 1.96130 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01309 2.01544 2.02321 2.05918 2.07778 Alpha virt. eigenvalues -- 2.09870 2.11355 2.18130 2.18380 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27810 2.27954 2.31621 2.31861 Alpha virt. eigenvalues -- 2.37235 2.41457 2.44861 2.45986 2.46409 Alpha virt. eigenvalues -- 2.48230 2.51083 2.55050 2.59073 2.63366 Alpha virt. eigenvalues -- 2.64869 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76767 2.80337 2.88864 2.89669 2.94339 Alpha virt. eigenvalues -- 3.13271 3.13758 4.01194 4.12420 4.12770 Alpha virt. eigenvalues -- 4.22312 4.28833 4.36073 4.37982 4.44861 Alpha virt. eigenvalues -- 4.50901 4.60321 4.87086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16818 -19.16813 -10.28603 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00003 -0.00001 -0.00016 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00032 3 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 0.00001 0.00001 0.00005 -0.00003 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00065 -0.00071 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0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23557 167 3PY 0.00000 0.27449 168 3PZ 0.00000 0.00000 0.33561 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00045 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61890 178 2PY 0.00000 0.00000 0.66744 179 2PZ 0.00000 0.00000 0.00000 0.74396 180 3S 0.45391 0.00000 0.00000 0.00000 0.76066 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21360 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24772 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23555 182 3PY 0.00000 0.27448 183 3PZ 0.00000 0.00000 0.33571 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70786 3 2PX 0.60696 4 2PY 0.74877 5 2PZ 0.72131 6 3S 0.49777 7 3PX 0.40288 8 3PY 0.20002 9 3PZ 0.21529 10 4XX -0.01975 11 4YY 0.00165 12 4ZZ 0.00314 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60690 19 2PY 0.74878 20 2PZ 0.72134 21 3S 0.49774 22 3PX 0.40288 23 3PY 0.20003 24 3PZ 0.21527 25 4XX -0.01976 26 4YY 0.00167 27 4ZZ 0.00313 28 4XY 0.00646 29 4XZ 0.00531 30 4YZ 0.01201 31 3 C 1S 1.99262 32 2S 0.70376 33 2PX 0.60216 34 2PY 0.72573 35 2PZ 0.69729 36 3S 0.58673 37 3PX 0.33992 38 3PY 0.24535 39 3PZ 0.24608 40 4XX -0.01608 41 4YY 0.01166 42 4ZZ -0.00553 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00694 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70888 49 2PY 0.68424 50 2PZ 0.71023 51 3S 0.58578 52 3PX 0.31167 53 3PY 0.27239 54 3PZ 0.30475 55 4XX 0.00443 56 4YY -0.00230 57 4ZZ 0.00463 58 4XY 0.00714 59 4XZ 0.00535 60 4YZ 0.00751 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70885 64 2PY 0.68425 65 2PZ 0.71025 66 3S 0.58577 67 3PX 0.31160 68 3PY 0.27246 69 3PZ 0.30472 70 4XX 0.00441 71 4YY -0.00230 72 4ZZ 0.00461 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70374 78 2PX 0.60228 79 2PY 0.72574 80 2PZ 0.69715 81 3S 0.58683 82 3PX 0.33961 83 3PY 0.24549 84 3PZ 0.24618 85 4XX -0.01606 86 4YY 0.01165 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00784 90 4YZ 0.00693 91 7 H 1S 0.53325 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34213 97 10 H 1S 0.53342 98 2S 0.33924 99 11 H 1S 0.53342 100 2S 0.33923 101 12 H 1S 0.53316 102 2S 0.34210 103 13 H 1S 0.52925 104 2S 0.32170 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67637 110 2PY 0.53363 111 2PZ 0.77478 112 3S 0.44898 113 3PX 0.18884 114 3PY 0.10120 115 3PZ 0.28840 116 4XX 0.00763 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02512 120 4XZ 0.01631 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70370 124 2PX 0.60643 125 2PY 0.75458 126 2PZ 0.64393 127 3S 0.48900 128 3PX 0.27369 129 3PY 0.17604 130 3PZ 0.24785 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00148 134 4XY 0.01212 135 4XZ 0.01182 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60643 140 2PY 0.75459 141 2PZ 0.64391 142 3S 0.48908 143 3PX 0.27363 144 3PY 0.17609 145 3PZ 0.24788 146 4XX -0.00673 147 4YY 0.00492 148 4ZZ -0.00148 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33331 154 19 H 1S 0.52886 155 2S 0.31104 156 20 H 1S 0.52886 157 2S 0.31106 158 21 H 1S 0.54105 159 2S 0.30638 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90463 163 2PY 0.96626 164 2PZ 1.04401 165 3S 1.01126 166 3PX 0.48635 167 3PY 0.56110 168 3PZ 0.60063 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90459 178 2PY 0.96618 179 2PZ 1.04410 180 3S 1.01133 181 3PX 0.48633 182 3PY 0.56110 183 3PZ 0.60073 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00757 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863926 0.513808 -0.040454 -0.030131 -0.024796 0.567511 2 C 0.513808 4.863584 0.567659 -0.024802 -0.030109 -0.040451 3 C -0.040454 0.567659 4.996638 0.371275 -0.035104 -0.023080 4 C -0.030131 -0.024802 0.371275 5.075084 0.329135 -0.035080 5 C -0.024796 -0.030109 -0.035104 0.329135 5.075153 0.371189 6 C 0.567511 -0.040451 -0.023080 -0.035080 0.371189 4.996855 7 H 0.366957 -0.050066 0.005862 -0.000116 0.005621 -0.049079 8 H -0.050076 0.366950 -0.049081 0.005622 -0.000117 0.005864 9 H 0.007058 -0.038388 0.361726 -0.053200 0.005215 0.000197 10 H 0.000900 0.003486 -0.037720 0.356894 -0.028736 0.001623 11 H 0.003494 0.000898 0.001635 -0.028747 0.356917 -0.037699 12 H -0.038391 0.007060 0.000197 0.005215 -0.053187 0.361729 13 H -0.005817 0.001832 0.002199 -0.035153 0.368642 -0.034288 14 H 0.001823 -0.005797 -0.034289 0.368648 -0.035157 0.002212 15 C 0.002094 0.002087 0.001058 0.000003 0.000003 0.001062 16 C -0.027155 -0.014226 0.108591 -0.016283 -0.008684 -0.005097 17 C -0.014301 -0.027099 -0.005084 -0.008670 -0.016369 0.108693 18 H 0.000173 0.000172 -0.000104 0.000003 0.000003 -0.000104 19 H 0.001157 -0.000247 -0.025367 -0.002074 0.000180 0.001566 20 H -0.000238 0.001154 0.001566 0.000175 -0.002059 -0.025407 21 H -0.000028 -0.000028 0.000223 -0.000003 -0.000003 0.000224 22 O 0.002499 0.001631 -0.020387 0.000364 0.000172 -0.000066 23 O 0.001629 0.002481 -0.000061 0.000171 0.000369 -0.020449 7 8 9 10 11 12 1 C 0.366957 -0.050076 0.007058 0.000900 0.003494 -0.038391 2 C -0.050066 0.366950 -0.038388 0.003486 0.000898 0.007060 3 C 0.005862 -0.049081 0.361726 -0.037720 0.001635 0.000197 4 C -0.000116 0.005622 -0.053200 0.356894 -0.028747 0.005215 5 C 0.005621 -0.000117 0.005215 -0.028736 0.356917 -0.053187 6 C -0.049079 0.005864 0.000197 0.001623 -0.037699 0.361729 7 H 0.612037 -0.007056 -0.000146 0.000016 -0.000185 -0.007910 8 H -0.007056 0.612054 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610167 -0.001207 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001207 0.625281 -0.011486 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011486 0.625211 -0.001216 12 H -0.007910 -0.000146 -0.000003 -0.000165 -0.001216 0.610146 13 H -0.000064 -0.000002 -0.000109 0.004715 -0.043440 -0.000539 14 H -0.000002 -0.000064 -0.000544 -0.043459 0.004707 -0.000109 15 C 0.000109 0.000109 -0.000073 -0.000011 -0.000011 -0.000074 16 C 0.000246 0.000050 -0.008912 -0.005297 0.000463 0.000946 17 C 0.000047 0.000247 0.000942 0.000463 -0.005281 -0.008938 18 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 19 H 0.000012 -0.000105 0.000010 0.007922 -0.000509 -0.000045 20 H -0.000105 0.000012 -0.000045 -0.000512 0.007910 0.000005 21 H 0.000088 0.000087 0.000003 -0.000001 -0.000001 0.000003 22 O -0.000013 0.000451 0.000692 0.000142 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000013 -0.000004 0.000142 0.000696 13 14 15 16 17 18 1 C -0.005817 0.001823 0.002094 -0.027155 -0.014301 0.000173 2 C 0.001832 -0.005797 0.002087 -0.014226 -0.027099 0.000172 3 C 0.002199 -0.034289 0.001058 0.108591 -0.005084 -0.000104 4 C -0.035153 0.368648 0.000003 -0.016283 -0.008670 0.000003 5 C 0.368642 -0.035157 0.000003 -0.008684 -0.016369 0.000003 6 C -0.034288 0.002212 0.001062 -0.005097 0.108693 -0.000104 7 H -0.000064 -0.000002 0.000109 0.000246 0.000047 0.000002 8 H -0.000002 -0.000064 0.000109 0.000050 0.000247 0.000002 9 H -0.000109 -0.000544 -0.000073 -0.008912 0.000942 0.000000 10 H 0.004715 -0.043459 -0.000011 -0.005297 0.000463 0.000001 11 H -0.043440 0.004707 -0.000011 0.000463 -0.005281 0.000001 12 H -0.000539 -0.000109 -0.000074 0.000946 -0.008938 0.000000 13 H 0.601452 -0.010679 0.000000 0.000388 0.002107 0.000000 14 H -0.010679 0.601474 0.000000 0.002104 0.000389 0.000000 15 C 0.000000 0.000000 4.653342 -0.062500 -0.062506 0.344940 16 C 0.000388 0.002104 -0.062500 4.925633 0.511434 0.005052 17 C 0.002107 0.000389 -0.062506 0.511434 4.925761 0.005057 18 H 0.000000 0.000000 0.344940 0.005052 0.005057 0.685922 19 H 0.000014 -0.000275 0.005512 0.363420 -0.045547 0.000719 20 H -0.000275 0.000014 0.005511 -0.045539 0.363408 0.000720 21 H 0.000000 0.000000 0.370043 0.005085 0.005078 -0.067674 22 O -0.000001 -0.000024 0.265681 0.232700 -0.040892 -0.050461 23 O -0.000024 -0.000001 0.265662 -0.040890 0.232663 -0.050456 19 20 21 22 23 1 C 0.001157 -0.000238 -0.000028 0.002499 0.001629 2 C -0.000247 0.001154 -0.000028 0.001631 0.002481 3 C -0.025367 0.001566 0.000223 -0.020387 -0.000061 4 C -0.002074 0.000175 -0.000003 0.000364 0.000171 5 C 0.000180 -0.002059 -0.000003 0.000172 0.000369 6 C 0.001566 -0.025407 0.000224 -0.000066 -0.020449 7 H 0.000012 -0.000105 0.000088 -0.000013 0.000455 8 H -0.000105 0.000012 0.000087 0.000451 -0.000013 9 H 0.000010 -0.000045 0.000003 0.000692 -0.000013 10 H 0.007922 -0.000512 -0.000001 0.000142 -0.000004 11 H -0.000509 0.007910 -0.000001 -0.000004 0.000142 12 H -0.000045 0.000005 0.000003 -0.000014 0.000696 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 15 C 0.005512 0.005511 0.370043 0.265681 0.265662 16 C 0.363420 -0.045539 0.005085 0.232700 -0.040890 17 C -0.045547 0.363408 0.005078 -0.040892 0.232663 18 H 0.000719 0.000720 -0.067674 -0.050461 -0.050456 19 H 0.566884 -0.000242 -0.000316 -0.034863 0.002095 20 H -0.000242 0.566964 -0.000316 0.002096 -0.034870 21 H -0.000316 -0.000316 0.603149 -0.034091 -0.034096 22 O -0.034863 0.002096 -0.034091 8.198717 -0.046001 23 O 0.002095 -0.034870 -0.034096 -0.046001 8.198923 Mulliken charges: 1 1 C -0.101641 2 C -0.101590 3 C -0.147898 4 C -0.278330 5 C -0.278280 6 C -0.147925 7 H 0.123291 8 H 0.123293 9 H 0.124708 10 H 0.127341 11 H 0.127350 12 H 0.124741 13 H 0.149042 14 H 0.149027 15 C 0.207958 16 C 0.078472 17 C 0.078397 18 H 0.126034 19 H 0.160100 20 H 0.160075 21 H 0.152572 22 O -0.478329 23 O -0.478408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021651 2 C 0.021704 3 C -0.023190 4 C -0.001962 5 C -0.001888 6 C -0.023184 15 C 0.486563 16 C 0.238572 17 C 0.238472 22 O -0.478329 23 O -0.478408 APT charges: 1 1 C -0.068327 2 C -0.067843 3 C 0.096285 4 C 0.094270 5 C 0.094270 6 C 0.096529 7 H 0.007984 8 H 0.007973 9 H -0.023371 10 H -0.045918 11 H -0.045908 12 H -0.023321 13 H -0.051918 14 H -0.051902 15 C 0.812969 16 C 0.311698 17 C 0.311554 18 H -0.128393 19 H 0.010302 20 H 0.010333 21 H -0.052804 22 O -0.647318 23 O -0.647147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060343 2 C -0.059869 3 C 0.072915 4 C -0.003550 5 C -0.003556 6 C 0.073209 15 C 0.631773 16 C 0.322000 17 C 0.321887 22 O -0.647318 23 O -0.647147 Electronic spatial extent (au): = 1485.3103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1281 Y= -0.0003 Z= -1.0835 Tot= 1.0911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3032 ZZ= -62.1433 XY= -0.0012 XZ= 2.8257 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4425 YY= -2.3012 ZZ= 1.8587 XY= -0.0012 XZ= 2.8257 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7729 YYY= -0.0023 ZZZ= -0.8997 XYY= -4.0802 XXY= -0.0045 XXZ= 0.4498 XZZ= 11.0190 YZZ= -0.0049 YYZ= -2.8071 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.0307 YYYY= -453.5232 ZZZZ= -374.8500 XXXY= -0.0207 XXXZ= 18.8739 YYYX= 0.0105 YYYZ= -0.0012 ZZZX= 10.3853 ZZZY= -0.0071 XXYY= -281.2531 XXZZ= -255.2604 YYZZ= -134.5062 XXYZ= 0.0057 YYXZ= 1.1864 ZZXY= 0.0002 N-N= 6.491242076250D+02 E-N=-2.463355779798D+03 KE= 4.958691116524D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168176 29.026297 2 O -19.168134 29.026323 3 O -10.286027 15.888300 4 O -10.237381 15.880864 5 O -10.236773 15.892188 6 O -10.185789 15.881685 7 O -10.185619 15.887772 8 O -10.185000 15.891270 9 O -10.184984 15.885134 10 O -10.169179 15.876569 11 O -10.168689 15.886133 12 O -1.102105 2.290499 13 O -1.006405 2.783794 14 O -0.830585 1.393768 15 O -0.761112 1.732925 16 O -0.735993 1.473518 17 O -0.729962 1.511905 18 O -0.641462 1.871435 19 O -0.607866 1.697303 20 O -0.606737 1.504580 21 O -0.585296 1.405904 22 O -0.528815 1.344144 23 O -0.500656 1.235564 24 O -0.494697 0.988563 25 O -0.470850 1.372421 26 O -0.453110 1.130023 27 O -0.451438 1.557986 28 O -0.439865 1.455759 29 O -0.408477 1.373765 30 O -0.397522 1.222836 31 O -0.388489 1.335617 32 O -0.379547 1.737587 33 O -0.362665 1.576052 34 O -0.351201 2.032214 35 O -0.345835 1.372125 36 O -0.328531 2.080440 37 O -0.322529 1.473917 38 O -0.317253 1.376150 39 O -0.274671 1.485386 40 O -0.196484 1.364330 41 O -0.190491 1.731512 42 V -0.004626 1.485929 43 V 0.015439 1.609611 44 V 0.080995 0.915247 45 V 0.109293 1.687680 46 V 0.112661 1.183980 47 V 0.119652 0.934080 48 V 0.130569 1.027666 49 V 0.133831 1.168712 50 V 0.145639 1.769848 51 V 0.154502 1.476429 52 V 0.169640 1.340308 53 V 0.171658 1.165933 54 V 0.175186 1.480708 55 V 0.180033 1.674142 56 V 0.197240 1.279853 57 V 0.202992 1.210206 58 V 0.212490 2.247150 59 V 0.242891 1.377384 60 V 0.243183 1.426358 61 V 0.247895 1.298370 62 V 0.305773 1.659879 63 V 0.317430 1.461549 64 V 0.328689 1.784429 65 V 0.375842 2.420353 66 V 0.435519 1.974738 67 V 0.470773 1.835939 68 V 0.482680 1.849692 69 V 0.487332 1.724176 70 V 0.505714 1.943247 71 V 0.530408 2.091360 72 V 0.534077 2.106625 73 V 0.546813 2.682746 74 V 0.570185 2.010530 75 V 0.573646 2.105379 76 V 0.582482 1.894959 77 V 0.582915 2.330912 78 V 0.605978 2.037351 79 V 0.626447 1.941506 80 V 0.646692 2.544724 81 V 0.651720 2.585636 82 V 0.680264 2.396349 83 V 0.691806 2.207531 84 V 0.725479 2.419958 85 V 0.738160 2.502916 86 V 0.747097 2.102431 87 V 0.763038 2.595226 88 V 0.804869 2.690034 89 V 0.813011 2.492996 90 V 0.824719 2.636077 91 V 0.835672 2.550221 92 V 0.847792 2.543864 93 V 0.849119 2.717373 94 V 0.859087 2.467914 95 V 0.866602 2.758885 96 V 0.882268 2.477086 97 V 0.888045 2.763355 98 V 0.891086 2.716613 99 V 0.897241 2.420860 100 V 0.904025 2.640404 101 V 0.919492 2.645825 102 V 0.950539 2.581804 103 V 0.962273 2.723011 104 V 0.973359 2.502653 105 V 0.985647 2.701925 106 V 1.011365 2.627030 107 V 1.053351 2.444332 108 V 1.076034 2.863647 109 V 1.120431 2.669707 110 V 1.129636 2.449075 111 V 1.140307 2.491507 112 V 1.148053 2.913046 113 V 1.199571 2.730411 114 V 1.202990 2.411263 115 V 1.251505 2.443016 116 V 1.289836 2.611164 117 V 1.314345 3.090533 118 V 1.329245 2.513421 119 V 1.399965 2.551041 120 V 1.415085 2.593840 121 V 1.441401 2.613739 122 V 1.462950 2.614665 123 V 1.486728 2.665496 124 V 1.533123 2.751184 125 V 1.563708 2.815514 126 V 1.584247 2.784815 127 V 1.628986 2.826502 128 V 1.643961 2.794582 129 V 1.679931 2.875309 130 V 1.732429 2.883774 131 V 1.746896 2.873438 132 V 1.759809 3.108652 133 V 1.792092 3.008179 134 V 1.857980 3.081158 135 V 1.870911 3.167545 136 V 1.893788 3.375261 137 V 1.898628 3.266165 138 V 1.944129 3.272892 139 V 1.961297 3.454138 140 V 1.963129 3.439472 141 V 1.988871 3.731684 142 V 2.013093 3.677868 143 V 2.015442 3.675878 144 V 2.023205 3.500309 145 V 2.059183 3.569024 146 V 2.077782 3.498378 147 V 2.098704 3.469566 148 V 2.113554 3.535365 149 V 2.181304 3.674361 150 V 2.183796 3.631761 151 V 2.237796 3.551363 152 V 2.261866 3.625901 153 V 2.278100 3.580551 154 V 2.279541 3.533859 155 V 2.316213 3.724236 156 V 2.318611 3.591524 157 V 2.372349 3.754034 158 V 2.414566 3.847191 159 V 2.448612 3.809349 160 V 2.459858 3.794980 161 V 2.464089 3.874456 162 V 2.482297 3.840191 163 V 2.510827 4.035228 164 V 2.550496 3.953371 165 V 2.590728 4.382946 166 V 2.633658 4.414774 167 V 2.648686 4.252936 168 V 2.674130 4.230483 169 V 2.691914 4.389591 170 V 2.701503 4.314890 171 V 2.754727 4.306766 172 V 2.767668 4.287749 173 V 2.803368 4.638359 174 V 2.888637 4.501894 175 V 2.896688 4.659947 176 V 2.943387 4.756907 177 V 3.132712 4.935697 178 V 3.137585 4.878382 179 V 4.011939 10.923843 180 V 4.124205 10.774185 181 V 4.127701 10.127571 182 V 4.223119 10.318078 183 V 4.288329 10.231702 184 V 4.360733 10.435418 185 V 4.379817 10.328853 186 V 4.448611 10.394627 187 V 4.509006 10.502827 188 V 4.603205 10.567376 189 V 4.870865 11.529267 Total kinetic energy from orbitals= 4.958691116524D+02 Exact polarizability: 113.361 0.007 96.189 -1.771 0.003 95.223 Approx polarizability: 162.487 0.019 176.007 -16.898 0.023 166.121 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 --- -520.7964 -6.3599 -4.4547 -4.3289 0.0001 0.0004 Low frequencies --- 0.0008 65.8759 110.8224 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1913208 6.7621140 5.4809511 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 -- -520.7964 65.8645 110.8216 Red. masses -- 7.0568 3.4201 2.2856 Frc consts -- 1.1277 0.0087 0.0165 IR Inten -- 0.5121 0.3406 1.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.03 8 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.03 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 14 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8561 162.6262 167.3893 Red. masses -- 4.4053 2.6030 4.6665 Frc consts -- 0.0451 0.0406 0.0770 IR Inten -- 0.0284 0.0365 1.0779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 3 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 6 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 8 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 9 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.22 0.16 -0.11 0.41 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.19 0.00 0.01 12 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 14 1 0.20 -0.18 -0.12 0.10 -0.18 -0.39 -0.05 -0.01 0.14 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 19 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 23 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.15 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5621 264.5484 391.1039 Red. masses -- 4.1709 4.1074 3.2718 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0752 0.7806 3.5658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 5 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 7 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 9 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 14 1 -0.02 0.21 0.30 0.18 0.01 -0.28 0.05 0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 21 1 0.00 0.12 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5013 549.2806 582.5720 Red. masses -- 3.2825 5.4816 3.8372 Frc consts -- 0.5382 0.9744 0.7673 IR Inten -- 3.0257 0.0086 1.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 3 6 0.09 0.02 -0.05 -0.07 0.06 -0.16 -0.07 -0.03 0.04 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 5 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 6 6 -0.09 0.02 0.05 0.07 0.06 0.16 0.07 -0.03 -0.04 7 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 -0.01 0.09 8 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 10 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 13 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.07 0.02 0.16 14 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 23 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3728 700.9816 744.6378 Red. masses -- 5.4912 1.1695 6.5843 Frc consts -- 1.1545 0.3386 2.1511 IR Inten -- 2.4070 19.8445 1.5250 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 3 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 5 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 7 1 0.04 0.22 0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 8 1 0.04 -0.22 0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 9 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 10 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 0.06 -0.02 0.01 12 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.02 -0.06 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 17 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 0.01 -0.27 0.13 20 1 0.20 0.01 -0.15 -0.25 0.06 0.20 0.01 0.27 0.12 21 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1956 817.5607 818.3360 Red. masses -- 1.1467 1.5994 1.5563 Frc consts -- 0.4123 0.6298 0.6141 IR Inten -- 15.4439 1.1539 26.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 2 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 5 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 6 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 8 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 9 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.03 0.00 -0.02 10 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.05 -0.02 0.00 11 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.03 0.00 0.02 13 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 14 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.10 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 19 1 0.38 0.19 -0.34 0.00 -0.02 -0.03 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.00 -0.02 0.03 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5862 849.3928 866.8396 Red. masses -- 1.9911 1.6199 3.8509 Frc consts -- 0.8230 0.6886 1.7049 IR Inten -- 0.6364 1.7954 11.9642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 6 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 7 1 -0.09 0.02 -0.04 0.26 0.01 -0.19 0.14 -0.01 -0.05 8 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.18 -0.14 -0.01 0.05 9 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.16 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8679 961.4385 961.7218 Red. masses -- 2.1422 1.2965 1.7584 Frc consts -- 1.0820 0.7061 0.9582 IR Inten -- 0.6578 0.1803 0.7961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 2 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 3 6 -0.08 0.13 -0.03 -0.07 -0.01 0.01 0.02 -0.10 0.00 4 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.06 0.03 0.01 5 6 -0.10 -0.04 -0.11 0.01 -0.03 0.01 -0.07 0.04 -0.01 6 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 7 1 -0.10 -0.23 0.24 -0.34 0.10 0.15 -0.51 0.11 0.31 8 1 0.10 -0.23 -0.24 -0.28 -0.09 0.12 0.56 0.13 -0.33 9 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.08 -0.12 0.14 10 1 0.21 -0.25 0.21 -0.02 -0.02 0.03 -0.09 0.06 -0.03 11 1 -0.22 -0.25 -0.21 0.00 0.03 0.03 0.09 0.06 0.02 12 1 0.26 0.11 0.08 0.40 -0.09 -0.36 0.01 -0.10 -0.08 13 1 -0.16 -0.21 -0.12 -0.03 -0.15 0.00 -0.08 0.08 -0.11 14 1 0.16 -0.21 0.12 -0.02 0.16 0.02 0.08 0.06 0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.01 17 6 0.02 -0.01 0.00 -0.01 -0.03 0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 -0.01 0.02 20 1 -0.05 0.03 0.06 0.08 -0.16 -0.12 -0.04 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.0986 1008.1282 1016.8465 Red. masses -- 3.5434 1.7771 5.8242 Frc consts -- 1.9728 1.0641 3.5481 IR Inten -- 62.0007 6.3576 2.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 -0.04 -0.03 2 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 0.04 -0.03 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 4 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 5 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 7 1 0.01 0.02 0.02 -0.33 0.04 0.01 -0.08 -0.05 0.02 8 1 -0.01 0.02 -0.02 0.33 0.04 -0.01 -0.08 0.05 0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.11 0.05 0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 11 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.04 13 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.02 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 18 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9376 1051.8509 1072.3559 Red. masses -- 2.8536 2.0158 1.8904 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6153 5.3966 82.6123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 -0.01 0.03 0.01 2 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 3 6 -0.04 0.14 0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 4 6 0.03 -0.15 0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 5 6 0.03 0.15 0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 6 6 -0.04 -0.13 0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 7 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 0.03 0.10 -0.05 8 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 9 1 0.19 0.16 0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 10 1 0.18 -0.30 0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 0.18 0.30 0.14 -0.40 0.14 -0.19 -0.02 -0.05 -0.04 12 1 0.19 -0.16 0.33 0.12 -0.07 -0.08 -0.14 0.02 0.06 13 1 0.04 0.18 0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 0.04 -0.18 0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 15 6 -0.03 0.00 -0.02 0.00 0.01 0.00 0.14 0.00 0.01 16 6 0.02 0.02 0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 0.12 19 1 0.05 0.10 -0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 0.05 -0.10 -0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2110 1111.3597 1163.9453 Red. masses -- 3.0197 1.7462 1.5056 Frc consts -- 2.0760 1.2707 1.2018 IR Inten -- 1.4097 4.7926 9.3979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.04 0.11 0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 7 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 10 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 11 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 12 1 0.01 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 13 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 14 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 15 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 19 1 0.60 0.08 -0.08 0.05 -0.08 0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6515 1191.3247 1198.8776 Red. masses -- 1.1785 1.1627 1.9791 Frc consts -- 0.9794 0.9723 1.6760 IR Inten -- 65.1327 0.0079 235.9981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.12 8 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 9 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 10 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 11 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 12 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 13 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 15 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 19 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 20 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 21 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.4948 1233.9224 1290.5879 Red. masses -- 1.0768 1.1030 1.0922 Frc consts -- 0.9327 0.9895 1.0718 IR Inten -- 0.3196 4.8010 3.6984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 8 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 9 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.03 0.01 0.01 10 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.43 0.14 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 14 1 0.00 0.00 0.00 0.25 -0.44 0.28 0.16 -0.48 0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 20 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.07 0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0056 1324.0102 1370.2872 Red. masses -- 1.2559 1.9311 1.3238 Frc consts -- 1.2601 1.9945 1.4646 IR Inten -- 0.5259 9.8625 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 8 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 9 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 -0.01 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1345 1459.6603 1461.2938 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8407 1.6901 3.5779 IR Inten -- 2.7877 5.4416 58.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 4 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 7 1 0.05 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 8 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.11 0.08 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 10 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 13 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 20 1 0.00 0.00 0.00 0.11 0.15 0.05 0.41 0.16 0.17 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5588 1518.1632 1539.0119 Red. masses -- 1.8469 1.0984 1.2155 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.7027 0.8049 9.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 -0.02 0.12 -0.03 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 4 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 5 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 7 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 8 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 9 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9900 1573.5106 1613.1606 Red. masses -- 2.7104 1.2313 3.8028 Frc consts -- 3.9311 1.7962 5.8305 IR Inten -- 18.6268 1.2505 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 2 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 6 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 9 1 -0.03 0.08 0.00 0.00 0.02 0.00 -0.15 0.10 -0.24 10 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 11 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 13 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 14 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 15 6 0.05 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 18 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 19 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 20 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 21 1 -0.38 0.00 0.12 0.67 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7731 3016.5030 3032.3263 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7455 IR Inten -- 203.7175 36.2215 76.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.03 5 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.11 0.16 0.44 11 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.40 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.51 -0.17 -0.15 14 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.47 0.16 -0.14 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4156 3058.2808 3111.3582 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9805 6.0807 6.2500 IR Inten -- 3.8636 54.7747 40.9998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.10 0.20 0.52 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 0.11 0.21 -0.55 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.33 -0.12 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 -0.38 -0.14 0.09 -0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3574 3163.3380 3182.7915 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9753 2.4106 29.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 7 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 8 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 9 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 12 1 0.09 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6206 3240.2950 3259.6784 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7383 6.9030 IR Inten -- 25.2850 0.3577 8.2171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.51 0.21 0.44 0.52 20 1 0.00 0.00 0.00 -0.21 0.44 -0.52 0.20 -0.43 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.936711806.719771946.18998 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 -0.00003 Z -0.02684 0.00003 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) 0.09374 0.04794 0.04450 Rotational constants (GHZ): 1.95332 0.99890 0.92732 1 imaginary frequencies ignored. Zero-point vibrational energy 507881.6 (Joules/Mol) 121.38662 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.45 189.71 233.98 240.84 (Kelvin) 334.60 380.63 562.71 758.96 790.29 838.19 859.49 1008.55 1071.37 1123.96 1176.29 1177.40 1205.10 1222.09 1247.19 1332.12 1383.29 1383.70 1398.63 1450.47 1463.01 1474.65 1513.38 1542.88 1554.18 1599.00 1674.66 1708.76 1714.05 1724.92 1744.51 1775.34 1856.87 1877.61 1904.95 1971.54 2021.67 2100.12 2102.47 2134.51 2184.30 2214.29 2257.42 2263.93 2320.98 4268.52 4340.07 4362.84 4364.40 4400.18 4476.54 4547.04 4551.33 4579.32 4602.10 4662.06 4689.94 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158432 Sum of electronic and zero-point Energies= -500.297145 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286712 Sum of electronic and thermal Free Energies= -500.332154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.672 95.642 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.710 25.110 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.941 3.254 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.883 2.465 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 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 0.133759D-72 -72.873676 -167.797839 Total V=0 0.126831D+17 16.103227 37.079050 Vib (Bot) 0.281216D-86 -86.550960 -199.290951 Vib (Bot) 1 0.313303D+01 0.495964 1.142000 Vib (Bot) 2 0.184780D+01 0.266654 0.613994 Vib (Bot) 3 0.154540D+01 0.189040 0.435280 Vib (Bot) 4 0.124212D+01 0.094163 0.216819 Vib (Bot) 5 0.120495D+01 0.080971 0.186442 Vib (Bot) 6 0.845953D+00 -0.072654 -0.167292 Vib (Bot) 7 0.732547D+00 -0.135164 -0.311228 Vib (Bot) 8 0.458674D+00 -0.338496 -0.779415 Vib (Bot) 9 0.303887D+00 -0.517288 -1.191099 Vib (Bot) 10 0.285903D+00 -0.543781 -1.252103 Vib (Bot) 11 0.260894D+00 -0.583536 -1.343642 Vib (Bot) 12 0.250636D+00 -0.600957 -1.383754 Vib (V=0) 0.266650D+03 2.425942 5.585937 Vib (V=0) 1 0.367267D+01 0.564982 1.300920 Vib (V=0) 2 0.241425D+01 0.382782 0.881389 Vib (V=0) 3 0.212427D+01 0.327209 0.753428 Vib (V=0) 4 0.183898D+01 0.264576 0.609210 Vib (V=0) 5 0.180457D+01 0.256375 0.590325 Vib (V=0) 6 0.148267D+01 0.171044 0.393843 Vib (V=0) 7 0.138692D+01 0.142051 0.327085 Vib (V=0) 8 0.117851D+01 0.071335 0.164255 Vib (V=0) 9 0.108510D+01 0.035472 0.081676 Vib (V=0) 10 0.107597D+01 0.031800 0.073222 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025020 0.057610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645217D+06 5.809706 13.377341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009081 -0.000001543 -0.000000609 2 6 -0.000000738 0.000003312 -0.000005685 3 6 -0.000003645 0.000001754 0.000004743 4 6 -0.000002640 -0.000001205 -0.000003222 5 6 -0.000001589 0.000004503 -0.000003159 6 6 0.000010894 -0.000009016 0.000009318 7 1 -0.000001381 0.000000807 -0.000001140 8 1 -0.000002508 -0.000001081 -0.000001473 9 1 0.000002381 0.000000644 0.000004177 10 1 -0.000000470 -0.000001542 -0.000001508 11 1 -0.000002515 0.000001134 -0.000001350 12 1 0.000002659 -0.000000808 0.000001026 13 1 -0.000000650 -0.000000077 -0.000002756 14 1 -0.000000741 0.000000376 -0.000000443 15 6 0.000006684 -0.000037332 -0.000015610 16 6 -0.000027747 -0.000001986 0.000008948 17 6 -0.000021521 -0.000001322 -0.000014971 18 1 -0.000002470 -0.000006956 0.000003006 19 1 -0.000003592 -0.000005619 -0.000004310 20 1 0.000002894 0.000001084 0.000000658 21 1 0.000004545 0.000004600 0.000002798 22 8 0.000047524 0.000026194 0.000009229 23 8 0.000003709 0.000024079 0.000012334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047524 RMS 0.000010606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027848 RMS 0.000005641 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 --- -0.03047 0.00063 0.00206 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02536 0.02911 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04449 0.04631 Eigenvalues --- 0.04969 0.05210 0.05369 0.05405 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13269 0.14273 0.18200 0.19473 Eigenvalues --- 0.24538 0.25586 0.26775 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34738 0.35392 0.35398 Eigenvalues --- 0.35803 0.35974 0.37097 0.37103 0.40583 Eigenvalues --- 0.42545 0.43452 0.44317 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56970 -0.56924 0.17309 -0.17303 0.15253 D79 D5 D11 D44 D17 1 -0.15247 0.12043 -0.12033 -0.11464 0.11459 Angle between quadratic step and forces= 78.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052523 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61301 0.00000 0.00000 0.00005 0.00005 2.61306 R5 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R6 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34971 -0.00001 0.00000 -0.00140 -0.00140 4.34831 R9 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R10 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34745 0.00000 0.00000 0.00088 0.00088 4.34833 R17 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R18 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R19 2.68434 0.00002 0.00000 0.00006 0.00006 2.68440 R20 2.68450 -0.00002 0.00000 -0.00010 -0.00010 2.68440 R21 2.61421 0.00000 0.00000 0.00004 0.00004 2.61425 R22 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R23 2.63209 -0.00003 0.00000 0.00003 0.00003 2.63212 R24 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R25 2.63219 -0.00002 0.00000 -0.00007 -0.00007 2.63212 A1 2.06888 0.00000 0.00000 0.00005 0.00005 2.06894 A2 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A3 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09668 A4 2.06898 0.00000 0.00000 -0.00005 -0.00005 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A7 2.10619 0.00000 0.00000 -0.00012 -0.00012 2.10607 A8 2.07702 0.00000 0.00000 -0.00007 -0.00007 2.07695 A9 1.69837 -0.00001 0.00000 0.00013 0.00013 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64355 0.00000 0.00000 0.00039 0.00039 1.64394 A12 1.73634 0.00000 0.00000 -0.00008 -0.00008 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A14 1.92271 0.00000 0.00000 0.00002 0.00002 1.92274 A15 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A16 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93667 A17 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A18 1.83820 0.00000 0.00000 0.00005 0.00005 1.83825 A19 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A21 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A22 1.92280 0.00000 0.00000 -0.00006 -0.00006 1.92274 A23 1.88590 0.00000 0.00000 0.00007 0.00007 1.88597 A24 1.83828 0.00000 0.00000 -0.00004 -0.00004 1.83825 A25 2.10589 0.00000 0.00000 0.00018 0.00018 2.10607 A26 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A27 1.69894 -0.00001 0.00000 -0.00045 -0.00045 1.69849 A28 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02369 A29 1.64414 0.00000 0.00000 -0.00020 -0.00020 1.64393 A30 1.73602 0.00000 0.00000 0.00025 0.00025 1.73626 A31 1.93000 0.00000 0.00000 0.00005 0.00005 1.93005 A32 1.91789 0.00001 0.00000 0.00006 0.00006 1.91795 A33 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A34 1.91228 -0.00001 0.00000 -0.00007 -0.00007 1.91220 A35 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A36 1.87263 0.00001 0.00000 -0.00003 -0.00003 1.87260 A37 1.86813 0.00000 0.00000 0.00025 0.00025 1.86838 A38 1.54544 0.00001 0.00000 0.00061 0.00061 1.54605 A39 1.78535 -0.00002 0.00000 -0.00052 -0.00052 1.78483 A40 2.22114 -0.00001 0.00000 -0.00026 -0.00026 2.22089 A41 1.90157 0.00001 0.00000 -0.00001 -0.00001 1.90156 A42 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A43 1.86860 0.00000 0.00000 -0.00022 -0.00022 1.86838 A44 1.54615 0.00001 0.00000 -0.00010 -0.00010 1.54605 A45 1.78499 -0.00001 0.00000 -0.00016 -0.00016 1.78483 A46 2.22076 0.00000 0.00000 0.00013 0.00013 2.22089 A47 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A48 2.03248 0.00000 0.00000 0.00017 0.00017 2.03264 A49 1.84735 -0.00002 0.00000 -0.00014 -0.00014 1.84721 A50 1.84730 0.00000 0.00000 -0.00009 -0.00009 1.84721 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.89310 0.00000 0.00000 -0.00012 -0.00012 2.89298 D3 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D4 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D5 0.58135 0.00000 0.00000 -0.00039 -0.00039 0.58096 D6 -2.98731 0.00000 0.00000 0.00007 0.00007 -2.98724 D7 -1.15243 0.00000 0.00000 0.00009 0.00009 -1.15234 D8 -2.80984 0.00000 0.00000 -0.00035 -0.00035 -2.81018 D9 -0.09531 0.00000 0.00000 0.00011 0.00011 -0.09520 D10 1.73957 0.00000 0.00000 0.00013 0.00013 1.73970 D11 -0.58071 0.00000 0.00000 -0.00025 -0.00025 -0.58096 D12 2.98701 0.00000 0.00000 0.00023 0.00023 2.98724 D13 1.15208 0.00000 0.00000 0.00026 0.00026 1.15235 D14 2.81030 0.00000 0.00000 -0.00012 -0.00012 2.81018 D15 0.09484 0.00000 0.00000 0.00036 0.00036 0.09520 D16 -1.74009 0.00000 0.00000 0.00040 0.00040 -1.73969 D17 0.54959 0.00000 0.00000 0.00089 0.00089 0.55048 D18 2.72457 0.00000 0.00000 0.00086 0.00086 2.72543 D19 -1.55899 0.00000 0.00000 0.00090 0.00090 -1.55809 D20 -3.00575 0.00000 0.00000 0.00041 0.00041 -3.00534 D21 -0.83077 0.00000 0.00000 0.00037 0.00037 -0.83039 D22 1.16886 0.00000 0.00000 0.00042 0.00042 1.16928 D23 -1.21395 0.00000 0.00000 0.00052 0.00052 -1.21343 D24 0.96104 0.00000 0.00000 0.00049 0.00049 0.96152 D25 2.96066 0.00000 0.00000 0.00053 0.00053 2.96120 D26 -0.99693 0.00000 0.00000 0.00042 0.00042 -0.99651 D27 3.03945 0.00000 0.00000 0.00041 0.00041 3.03986 D28 1.00117 0.00000 0.00000 0.00027 0.00027 1.00145 D29 1.12666 0.00000 0.00000 0.00039 0.00039 1.12706 D30 -1.12014 0.00000 0.00000 0.00039 0.00039 -1.11975 D31 3.12477 0.00000 0.00000 0.00025 0.00025 3.12502 D32 -3.11113 0.00000 0.00000 0.00047 0.00047 -3.11066 D33 0.92525 0.00000 0.00000 0.00047 0.00047 0.92572 D34 -1.11303 0.00000 0.00000 0.00033 0.00033 -1.11270 D35 0.00118 0.00000 0.00000 -0.00118 -0.00118 0.00000 D36 2.16857 0.00000 0.00000 -0.00125 -0.00125 2.16732 D37 -2.09603 0.00000 0.00000 -0.00128 -0.00128 -2.09732 D38 -2.16614 0.00000 0.00000 -0.00118 -0.00118 -2.16732 D39 0.00125 0.00000 0.00000 -0.00125 -0.00125 0.00000 D40 2.01983 0.00000 0.00000 -0.00128 -0.00128 2.01855 D41 2.09855 0.00000 0.00000 -0.00123 -0.00123 2.09732 D42 -2.01725 0.00000 0.00000 -0.00130 -0.00130 -2.01855 D43 0.00133 0.00000 0.00000 -0.00133 -0.00133 0.00000 D44 -0.55149 0.00000 0.00000 0.00102 0.00102 -0.55048 D45 3.00477 0.00000 0.00000 0.00057 0.00057 3.00534 D46 1.21302 0.00000 0.00000 0.00040 0.00040 1.21342 D47 -2.72647 0.00000 0.00000 0.00105 0.00105 -2.72543 D48 0.82979 0.00000 0.00000 0.00060 0.00060 0.83039 D49 -0.96196 0.00000 0.00000 0.00043 0.00043 -0.96153 D50 1.55701 0.00000 0.00000 0.00108 0.00108 1.55809 D51 -1.16992 0.00000 0.00000 0.00063 0.00063 -1.16928 D52 -2.96166 0.00000 0.00000 0.00046 0.00046 -2.96120 D53 0.99596 0.00000 0.00000 0.00055 0.00055 0.99651 D54 -3.04047 0.00000 0.00000 0.00060 0.00060 -3.03987 D55 -1.00218 0.00001 0.00000 0.00074 0.00074 -1.00145 D56 -1.12754 0.00000 0.00000 0.00048 0.00048 -1.12706 D57 1.11922 0.00000 0.00000 0.00053 0.00053 1.11975 D58 -3.12568 0.00001 0.00000 0.00066 0.00066 -3.12502 D59 3.11016 0.00000 0.00000 0.00049 0.00049 3.11065 D60 -0.92627 0.00000 0.00000 0.00055 0.00055 -0.92572 D61 1.11202 0.00000 0.00000 0.00068 0.00068 1.11270 D62 -1.78394 0.00000 0.00000 0.00070 0.00070 -1.78324 D63 2.37540 0.00000 0.00000 0.00065 0.00065 2.37604 D64 0.30074 0.00001 0.00000 0.00071 0.00071 0.30145 D65 1.78413 0.00001 0.00000 -0.00089 -0.00089 1.78324 D66 -2.37520 0.00000 0.00000 -0.00084 -0.00084 -2.37605 D67 -0.30050 -0.00001 0.00000 -0.00095 -0.00095 -0.30145 D68 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D69 -1.77254 -0.00001 0.00000 -0.00031 -0.00030 -1.77285 D70 1.91881 -0.00002 0.00000 -0.00087 -0.00087 1.91794 D71 1.77252 0.00001 0.00000 0.00034 0.00034 1.77285 D72 -0.00059 0.00000 0.00000 0.00060 0.00060 0.00001 D73 -2.59243 -0.00001 0.00000 0.00003 0.00003 -2.59239 D74 -1.91785 0.00002 0.00000 -0.00009 -0.00009 -1.91794 D75 2.59222 0.00001 0.00000 0.00018 0.00018 2.59240 D76 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D77 -2.16043 0.00000 0.00000 -0.00023 -0.00023 -2.16066 D78 -0.18698 0.00000 0.00000 -0.00019 -0.00019 -0.18717 D79 2.47240 0.00000 0.00000 -0.00067 -0.00067 2.47173 D80 2.16017 0.00000 0.00000 0.00048 0.00048 2.16066 D81 0.18635 0.00000 0.00000 0.00082 0.00082 0.18717 D82 -2.47206 0.00000 0.00000 0.00033 0.00033 -2.47174 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 8 14:50:21 2016.