Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10021521/Gau-31031.inp" -scrdir="/home/scan-user-1/run/10021521/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31032. 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 18-Oct-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.2894993.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09288 0.29412 0. C -1.08295 1.00258 -0.55252 C -1.15105 2.48991 -0.52653 C 0.04572 3.2315 0.02861 C 1.09446 2.45019 0.73144 C 1.10856 1.10556 0.73015 H -1.49021 0.49892 -1.42414 H -1.4308 2.94883 -1.47503 H 1.8683 3.03876 1.21854 H 1.89761 0.5365 1.21605 O 0.14245 4.44691 -0.07354 O 0.25964 -0.91597 -0.12829 C -2.28655 1.83343 1.6601 H -1.28993 1.82808 2.10662 H -3.03039 1.96415 2.45828 C -2.50593 2.88835 0.56976 H -2.43919 3.9459 0.82083 C -3.71363 2.38759 -0.12196 H -4.35701 2.99348 -0.75137 C -2.62218 0.6172 0.82307 H -2.48745 -0.40139 1.17379 C -3.75554 1.03479 0.00932 H -4.43786 0.35858 -0.49502 Add virtual bond connecting atoms C16 and C3 Dist= 3.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.491 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2282 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4891 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5134 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.7878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4847 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.2235 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3447 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0921 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.5329 calculate D2E/DX2 analytically ! ! R17 R(13,20) 1.5141 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.089 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4791 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.085 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.3598 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0857 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.4564 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6176 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7223 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.6585 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.531 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 112.0638 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.394 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3656 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 114.6452 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 105.5427 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.4084 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 105.3757 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 104.1946 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.3183 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 121.2422 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.4263 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.2193 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 115.4608 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 122.2891 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.5148 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 115.36 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 122.0353 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 108.7438 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 115.1381 calculate D2E/DX2 analytically ! ! A24 A(14,13,20) 115.1122 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 109.75 calculate D2E/DX2 analytically ! ! A26 A(15,13,20) 110.3075 calculate D2E/DX2 analytically ! ! A27 A(16,13,20) 97.3456 calculate D2E/DX2 analytically ! ! A28 A(3,16,13) 100.0397 calculate D2E/DX2 analytically ! ! A29 A(3,16,17) 108.1412 calculate D2E/DX2 analytically ! ! A30 A(3,16,18) 104.8661 calculate D2E/DX2 analytically ! ! A31 A(13,16,17) 119.706 calculate D2E/DX2 analytically ! ! A32 A(13,16,18) 102.504 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 119.1198 calculate D2E/DX2 analytically ! ! A34 A(16,18,19) 124.5 calculate D2E/DX2 analytically ! ! A35 A(16,18,22) 108.4714 calculate D2E/DX2 analytically ! ! A36 A(19,18,22) 126.3903 calculate D2E/DX2 analytically ! ! A37 A(13,20,21) 123.1987 calculate D2E/DX2 analytically ! ! A38 A(13,20,22) 104.5409 calculate D2E/DX2 analytically ! ! A39 A(21,20,22) 123.099 calculate D2E/DX2 analytically ! ! A40 A(18,22,20) 108.3734 calculate D2E/DX2 analytically ! ! A41 A(18,22,23) 126.4801 calculate D2E/DX2 analytically ! ! A42 A(20,22,23) 124.7794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.6309 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 152.2601 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -171.9171 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -27.2879 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -9.976 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 173.4081 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 169.5865 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -7.0295 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.5166 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 131.4696 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,16) -114.4741 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -140.31 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -11.357 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 102.6993 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -10.9002 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 170.4116 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -142.7462 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) 38.5656 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) 106.181 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,11) -72.5072 calculate D2E/DX2 analytically ! ! D21 D(2,3,16,13) 39.8622 calculate D2E/DX2 analytically ! ! D22 D(2,3,16,17) 165.8482 calculate D2E/DX2 analytically ! ! D23 D(2,3,16,18) -66.0691 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) -84.9792 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,17) 41.0068 calculate D2E/DX2 analytically ! ! D26 D(4,3,16,18) 169.0895 calculate D2E/DX2 analytically ! ! D27 D(8,3,16,13) 160.9805 calculate D2E/DX2 analytically ! ! D28 D(8,3,16,17) -73.0336 calculate D2E/DX2 analytically ! ! D29 D(8,3,16,18) 55.0492 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 9.305 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) -172.672 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -171.9957 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) 6.0273 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 1.3909 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 177.7834 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,1) -176.4975 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,10) -0.1051 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 54.6291 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,17) -63.0845 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,18) 162.456 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,3) 177.6959 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,17) 59.9823 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,18) -74.4772 calculate D2E/DX2 analytically ! ! D44 D(20,13,16,3) -67.5904 calculate D2E/DX2 analytically ! ! D45 D(20,13,16,17) 174.696 calculate D2E/DX2 analytically ! ! D46 D(20,13,16,18) 40.2365 calculate D2E/DX2 analytically ! ! D47 D(14,13,20,21) 50.4648 calculate D2E/DX2 analytically ! ! D48 D(14,13,20,22) -161.978 calculate D2E/DX2 analytically ! ! D49 D(15,13,20,21) -73.0288 calculate D2E/DX2 analytically ! ! D50 D(15,13,20,22) 74.5284 calculate D2E/DX2 analytically ! ! D51 D(16,13,20,21) 172.7036 calculate D2E/DX2 analytically ! ! D52 D(16,13,20,22) -39.7392 calculate D2E/DX2 analytically ! ! D53 D(3,16,18,19) -95.2444 calculate D2E/DX2 analytically ! ! D54 D(3,16,18,22) 76.0857 calculate D2E/DX2 analytically ! ! D55 D(13,16,18,19) 160.6555 calculate D2E/DX2 analytically ! ! D56 D(13,16,18,22) -28.0145 calculate D2E/DX2 analytically ! ! D57 D(17,16,18,19) 25.8611 calculate D2E/DX2 analytically ! ! D58 D(17,16,18,22) -162.8088 calculate D2E/DX2 analytically ! ! D59 D(16,18,22,20) 2.153 calculate D2E/DX2 analytically ! ! D60 D(16,18,22,23) -171.1215 calculate D2E/DX2 analytically ! ! D61 D(19,18,22,20) 173.2754 calculate D2E/DX2 analytically ! ! D62 D(19,18,22,23) 0.0009 calculate D2E/DX2 analytically ! ! D63 D(13,20,22,18) 25.12 calculate D2E/DX2 analytically ! ! D64 D(13,20,22,23) -161.4633 calculate D2E/DX2 analytically ! ! D65 D(21,20,22,18) 172.7186 calculate D2E/DX2 analytically ! ! D66 D(21,20,22,23) -13.8647 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092879 0.294118 0.000000 2 6 0 -1.082953 1.002579 -0.552523 3 6 0 -1.151051 2.489906 -0.526531 4 6 0 0.045720 3.231496 0.028611 5 6 0 1.094464 2.450194 0.731444 6 6 0 1.108559 1.105556 0.730146 7 1 0 -1.490210 0.498920 -1.424144 8 1 0 -1.430805 2.948829 -1.475033 9 1 0 1.868296 3.038758 1.218536 10 1 0 1.897612 0.536501 1.216053 11 8 0 0.142451 4.446906 -0.073539 12 8 0 0.259643 -0.915966 -0.128288 13 6 0 -2.286549 1.833435 1.660097 14 1 0 -1.289928 1.828085 2.106624 15 1 0 -3.030391 1.964155 2.458275 16 6 0 -2.505933 2.888347 0.569757 17 1 0 -2.439195 3.945905 0.820826 18 6 0 -3.713629 2.387587 -0.121958 19 1 0 -4.357015 2.993480 -0.751367 20 6 0 -2.622182 0.617201 0.823071 21 1 0 -2.487450 -0.401391 1.173794 22 6 0 -3.755540 1.034790 0.009316 23 1 0 -4.437864 0.358584 -0.495023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479790 0.000000 3 C 2.578000 1.489112 0.000000 4 C 2.937896 2.565091 1.513406 0.000000 5 C 2.487337 2.912955 2.574183 1.484679 0.000000 6 C 1.491023 2.541371 2.932831 2.478185 1.344712 7 H 2.139229 1.085935 2.210150 3.454931 3.890317 8 H 3.397768 2.181723 1.090197 2.126258 3.390304 9 H 3.488550 3.999068 3.530291 2.185144 1.087420 10 H 2.189657 3.496978 4.018300 3.478868 2.131223 11 O 4.153735 3.687062 2.389184 1.223525 2.353972 12 O 1.228239 2.379780 3.707913 4.155938 3.573108 13 C 3.284372 2.652292 2.549834 3.171088 3.560061 14 H 2.950097 2.792017 2.718602 2.841066 2.821961 15 H 4.311259 3.712418 3.566146 4.119694 4.498067 16 C 3.715975 2.615436 1.787822 2.630879 3.630562 17 H 4.518927 3.519751 2.365295 2.704217 3.838214 18 C 4.345916 3.004012 2.596335 3.855847 4.883643 19 H 5.258580 3.837018 3.253051 4.477621 5.675607 20 C 2.855413 2.100000 2.737275 3.818823 4.145083 21 H 2.918839 2.631333 3.610632 4.574523 4.599709 22 C 3.919057 2.731194 3.031148 4.390383 5.103663 23 H 4.558161 3.416645 3.917482 5.350733 6.040340 6 7 8 9 10 6 C 0.000000 7 H 3.429661 0.000000 8 H 3.835210 2.451157 0.000000 9 H 2.133775 4.971328 4.259985 0.000000 10 H 1.087444 4.295275 4.913210 2.502430 0.000000 11 O 3.569859 4.480659 2.585257 2.575049 4.476037 12 O 2.354595 2.596754 4.428090 4.476778 2.569018 13 C 3.594631 3.453640 3.435905 4.348622 4.403001 14 H 2.858230 3.777978 3.755553 3.496971 3.552706 15 H 4.566676 4.426313 4.358804 5.166126 5.278875 16 C 4.033438 3.273636 2.311001 4.424637 5.033894 17 H 4.545587 4.221631 2.698514 4.419906 5.530654 18 C 5.061935 3.194737 2.712396 5.777442 6.058285 19 H 5.969224 3.859278 3.014696 6.529706 7.001989 20 C 3.763715 2.518993 3.483841 5.117101 4.537564 21 H 3.924155 2.924779 4.399631 5.550599 4.484439 22 C 4.917729 2.733804 3.357265 6.091439 5.801951 23 H 5.729033 3.093804 4.088055 7.063092 6.564883 11 12 13 14 15 11 O 0.000000 12 O 5.364432 0.000000 13 C 3.966833 4.152183 0.000000 14 H 3.696355 3.863395 1.092094 0.000000 15 H 4.758262 5.080328 1.098852 1.780838 0.000000 16 C 3.139566 4.754837 1.532909 2.228179 2.166953 17 H 2.777731 5.641129 2.278202 2.731163 2.637818 18 C 4.371784 5.167242 2.349332 3.339752 2.702538 19 H 4.776724 6.081573 3.383444 4.351239 3.622326 20 C 4.807676 3.400088 1.514096 2.211029 2.157501 21 H 5.654927 3.083298 2.295931 2.697183 2.745994 22 C 5.181094 4.466103 2.349648 3.332756 2.717896 23 H 6.153967 4.881142 3.383472 4.340219 3.644284 16 17 18 19 20 16 C 0.000000 17 H 1.088999 0.000000 18 C 1.479108 2.222921 0.000000 19 H 2.276604 2.656490 1.084992 0.000000 20 C 2.288184 3.333731 2.284426 3.336945 0.000000 21 H 3.344784 4.361869 3.310723 4.327432 1.085674 22 C 2.304623 3.296347 1.359797 2.185607 1.456392 23 H 3.356459 4.312193 2.186446 2.648571 2.258530 21 22 23 21 H 0.000000 22 C 2.242025 0.000000 23 H 2.677056 1.084979 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208504 -1.466432 -0.253723 2 6 0 0.032672 -0.757971 -0.806246 3 6 0 -0.035426 0.729356 -0.780254 4 6 0 1.161345 1.470946 -0.225112 5 6 0 2.210089 0.689644 0.477721 6 6 0 2.224184 -0.654994 0.476423 7 1 0 -0.374585 -1.261630 -1.677867 8 1 0 -0.315180 1.188279 -1.728756 9 1 0 2.983921 1.278208 0.964813 10 1 0 3.013237 -1.224049 0.962330 11 8 0 1.258076 2.686356 -0.327262 12 8 0 1.375268 -2.676516 -0.382011 13 6 0 -1.170924 0.072885 1.406374 14 1 0 -0.174303 0.067535 1.852901 15 1 0 -1.914766 0.203605 2.204552 16 6 0 -1.390308 1.127797 0.316034 17 1 0 -1.323570 2.185355 0.567103 18 6 0 -2.598004 0.627037 -0.375681 19 1 0 -3.241390 1.232930 -1.005090 20 6 0 -1.506557 -1.143349 0.569348 21 1 0 -1.371825 -2.161941 0.920071 22 6 0 -2.639915 -0.725760 -0.244407 23 1 0 -3.322239 -1.401966 -0.748746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1403444 0.8990970 0.5922114 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.2899128828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.297613333003E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.27D-02 Max=8.64D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.21D-03 Max=2.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.83D-04 Max=4.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.09D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.78D-06 Max=4.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.99D-07 Max=8.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.34D-07 Max=1.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 25 RMS=2.94D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.73D-09 Max=6.34D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17329 -1.16150 -1.15125 -1.06894 -0.97109 Alpha occ. eigenvalues -- -0.93214 -0.92469 -0.88508 -0.80702 -0.77791 Alpha occ. eigenvalues -- -0.73730 -0.69745 -0.66074 -0.62945 -0.62128 Alpha occ. eigenvalues -- -0.61628 -0.60810 -0.55006 -0.54419 -0.53959 Alpha occ. eigenvalues -- -0.52876 -0.51225 -0.50648 -0.49881 -0.49542 Alpha occ. eigenvalues -- -0.48698 -0.47436 -0.45586 -0.41732 -0.40287 Alpha occ. eigenvalues -- -0.39012 -0.37408 -0.35462 Alpha virt. eigenvalues -- -0.05322 -0.01763 0.00787 0.03447 0.04865 Alpha virt. eigenvalues -- 0.08357 0.09213 0.10955 0.11072 0.11846 Alpha virt. eigenvalues -- 0.12189 0.12963 0.13893 0.14248 0.15203 Alpha virt. eigenvalues -- 0.15740 0.16204 0.18016 0.18560 0.18791 Alpha virt. eigenvalues -- 0.19353 0.19398 0.20009 0.20145 0.20405 Alpha virt. eigenvalues -- 0.20505 0.20616 0.20947 0.21528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.484993 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.340880 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.230232 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.490899 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250235 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220781 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825325 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833251 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.816486 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.819609 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.470243 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.484401 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.338748 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836921 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832960 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.027810 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854543 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148245 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841610 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.953593 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856156 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.207068 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.835011 Mulliken charges: 1 1 C 0.515007 2 C -0.340880 3 C -0.230232 4 C 0.509101 5 C -0.250235 6 C -0.220781 7 H 0.174675 8 H 0.166749 9 H 0.183514 10 H 0.180391 11 O -0.470243 12 O -0.484401 13 C -0.338748 14 H 0.163079 15 H 0.167040 16 C -0.027810 17 H 0.145457 18 C -0.148245 19 H 0.158390 20 C 0.046407 21 H 0.143844 22 C -0.207068 23 H 0.164989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515007 2 C -0.166206 3 C -0.063482 4 C 0.509101 5 C -0.066721 6 C -0.040390 11 O -0.470243 12 O -0.484401 13 C -0.008628 16 C 0.117647 18 C 0.010145 20 C 0.190251 22 C -0.042079 APT charges: 1 1 C 0.515007 2 C -0.340880 3 C -0.230232 4 C 0.509101 5 C -0.250235 6 C -0.220781 7 H 0.174675 8 H 0.166749 9 H 0.183514 10 H 0.180391 11 O -0.470243 12 O -0.484401 13 C -0.338748 14 H 0.163079 15 H 0.167040 16 C -0.027810 17 H 0.145457 18 C -0.148245 19 H 0.158390 20 C 0.046407 21 H 0.143844 22 C -0.207068 23 H 0.164989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.515007 2 C -0.166206 3 C -0.063482 4 C 0.509101 5 C -0.066721 6 C -0.040390 11 O -0.470243 12 O -0.484401 13 C -0.008628 16 C 0.117647 18 C 0.010145 20 C 0.190251 22 C -0.042079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6214 Y= 0.2568 Z= 1.4490 Tot= 3.0062 N-N= 4.322899128828D+02 E-N=-7.792970567724D+02 KE=-4.131268836299D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.217 -3.926 116.129 -3.248 -1.589 43.961 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 -0.006205379 -0.015435730 -0.001564254 2 6 -0.032476562 -0.002714388 0.034053824 3 6 -0.027541352 0.002354188 0.030363619 4 6 -0.005794918 0.015785997 0.000543610 5 6 0.001646479 -0.018021201 -0.000895160 6 6 0.003161112 0.017092258 -0.000376055 7 1 -0.004165226 0.000949624 -0.001726721 8 1 -0.004682739 0.000706111 -0.007140107 9 1 0.001304507 0.002139687 0.001990301 10 1 0.001314415 -0.002321813 0.002233542 11 8 -0.001917769 -0.015165652 0.000297451 12 8 -0.003873110 0.017162415 0.001991607 13 6 0.002370122 -0.001268163 0.003505599 14 1 0.002498120 0.000311020 0.002344395 15 1 -0.000347394 0.000535331 0.007626167 16 6 0.040204939 0.001506765 -0.025121599 17 1 0.001133511 -0.000022885 0.000397885 18 6 -0.005401679 -0.000265172 -0.017669964 19 1 0.001784084 0.000186724 0.005789505 20 6 0.039119415 -0.005493002 -0.024057374 21 1 0.003354836 0.004020545 -0.003199851 22 6 -0.007083760 -0.002993162 -0.014143198 23 1 0.001598348 0.000950501 0.004756778 ------------------------------------------------------------------- Cartesian Forces: Max 0.040204939 RMS 0.012595394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097260034 RMS 0.016626678 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 --- -0.09114 0.00180 0.00440 0.00834 0.00846 Eigenvalues --- 0.00992 0.01298 0.01688 0.01781 0.02127 Eigenvalues --- 0.02270 0.02410 0.02722 0.03102 0.03416 Eigenvalues --- 0.03454 0.03663 0.03870 0.04351 0.04663 Eigenvalues --- 0.05395 0.05873 0.06022 0.06736 0.07822 Eigenvalues --- 0.08934 0.09219 0.09641 0.10347 0.10476 Eigenvalues --- 0.11551 0.12980 0.13425 0.14487 0.15660 Eigenvalues --- 0.16593 0.17055 0.17388 0.21100 0.22567 Eigenvalues --- 0.24492 0.25378 0.25991 0.26044 0.26177 Eigenvalues --- 0.26349 0.26628 0.27363 0.27598 0.28553 Eigenvalues --- 0.32293 0.32702 0.34335 0.35752 0.37215 Eigenvalues --- 0.37570 0.38962 0.44351 0.52582 0.66617 Eigenvalues --- 0.68754 0.82301 0.83804 Eigenvectors required to have negative eigenvalues: R8 D44 D54 R4 D53 1 -0.26486 0.24922 -0.23766 0.22434 -0.20847 A9 D63 A29 D52 R23 1 -0.18977 0.18642 0.18639 -0.17839 0.17674 RFO step: Lambda0=8.542319204D-02 Lambda=-7.37687075D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.07727441 RMS(Int)= 0.00622659 Iteration 2 RMS(Cart)= 0.00727475 RMS(Int)= 0.00415718 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.00415715 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00415715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79640 -0.00563 0.00000 -0.07665 -0.07475 2.72164 R2 2.81763 0.00695 0.00000 0.03325 0.03297 2.85060 R3 2.32104 -0.01764 0.00000 -0.01068 -0.01068 2.31036 R4 2.81401 -0.00749 0.00000 -0.11167 -0.10957 2.70444 R5 2.05212 0.00251 0.00000 -0.00786 -0.00786 2.04425 R6 2.85992 -0.00726 0.00000 0.01923 0.01948 2.87940 R7 2.06017 0.00771 0.00000 0.02750 0.02750 2.08767 R8 3.37849 -0.09726 0.00000 -0.09780 -0.09780 3.28070 R9 2.80564 0.00567 0.00000 0.00988 0.00794 2.81358 R10 2.31213 -0.01524 0.00000 -0.01927 -0.01927 2.29286 R11 2.54114 -0.00950 0.00000 -0.01463 -0.01672 2.52441 R12 2.05493 0.00298 0.00000 0.00625 0.00625 2.06117 R13 2.05497 0.00317 0.00000 0.00552 0.00552 2.06049 R14 2.06376 0.00324 0.00000 0.00984 0.00984 2.07360 R15 2.07653 0.00584 0.00000 0.03154 0.03154 2.10807 R16 2.89678 -0.00415 0.00000 0.00615 0.00378 2.90056 R17 2.86123 0.00701 0.00000 -0.05023 -0.04768 2.81355 R18 2.05791 0.00014 0.00000 0.00994 0.00994 2.06785 R19 2.79511 0.00409 0.00000 -0.02498 -0.02806 2.76705 R20 2.05034 -0.00431 0.00000 -0.01056 -0.01056 2.03977 R21 2.56964 0.00324 0.00000 0.03462 0.03451 2.60415 R22 2.05163 -0.00439 0.00000 -0.02110 -0.02110 2.03053 R23 2.75218 0.01473 0.00000 -0.07491 -0.07175 2.68043 R24 2.05031 -0.00381 0.00000 -0.00510 -0.00510 2.04522 A1 2.05282 0.00085 0.00000 -0.02040 -0.01706 2.03576 A2 2.14191 -0.00184 0.00000 0.03185 0.03016 2.17206 A3 2.08844 0.00098 0.00000 -0.01154 -0.01326 2.07518 A4 2.10366 -0.00777 0.00000 0.06298 0.05272 2.15638 A5 1.95588 0.00390 0.00000 0.06811 0.04918 2.00506 A6 2.04891 0.00115 0.00000 0.05060 0.03086 2.07977 A7 2.04842 0.01516 0.00000 -0.00912 -0.00648 2.04193 A8 2.00094 0.00997 0.00000 0.02707 0.02686 2.02780 A9 1.84207 -0.06566 0.00000 0.02397 0.02209 1.86416 A10 1.89208 -0.00777 0.00000 0.01707 0.01483 1.90691 A11 1.83915 0.03122 0.00000 -0.04403 -0.04419 1.79496 A12 1.81854 0.01767 0.00000 -0.02462 -0.02425 1.79429 A13 2.06504 -0.00867 0.00000 -0.01634 -0.01593 2.04911 A14 2.11608 0.00332 0.00000 -0.00434 -0.00457 2.11150 A15 2.10184 0.00532 0.00000 0.02048 0.02029 2.12213 A16 2.13313 0.00117 0.00000 0.00013 -0.00245 2.13068 A17 2.01517 -0.00133 0.00000 -0.00567 -0.00467 2.01050 A18 2.13435 0.00038 0.00000 0.00667 0.00766 2.14201 A19 2.13829 0.00203 0.00000 -0.00540 -0.00629 2.13199 A20 2.01341 -0.00164 0.00000 -0.00499 -0.00462 2.00879 A21 2.12992 -0.00010 0.00000 0.01162 0.01191 2.14182 A22 1.89794 -0.00490 0.00000 -0.02218 -0.02226 1.87567 A23 2.00954 0.00478 0.00000 0.00023 0.00075 2.01029 A24 2.00909 -0.00506 0.00000 0.04163 0.04091 2.05000 A25 1.91550 0.00646 0.00000 -0.00988 -0.01031 1.90519 A26 1.92523 0.01674 0.00000 -0.03345 -0.03153 1.89370 A27 1.69900 -0.01719 0.00000 0.02512 0.02248 1.72148 A28 1.74602 -0.05337 0.00000 0.01373 0.01462 1.76065 A29 1.88742 0.04288 0.00000 -0.04212 -0.04320 1.84422 A30 1.83026 -0.02027 0.00000 -0.01711 -0.01538 1.81488 A31 2.08926 0.00206 0.00000 -0.01789 -0.01656 2.07270 A32 1.78903 0.02241 0.00000 0.04533 0.04061 1.82964 A33 2.07903 -0.00619 0.00000 0.01634 0.01655 2.09559 A34 2.17293 0.00671 0.00000 0.00424 0.00647 2.17940 A35 1.89318 -0.01251 0.00000 -0.00560 -0.00978 1.88340 A36 2.20593 0.00446 0.00000 0.00088 0.00302 2.20894 A37 2.15022 -0.00691 0.00000 0.04003 0.01816 2.16838 A38 1.82458 0.00708 0.00000 0.08646 0.07264 1.89723 A39 2.14848 -0.00010 0.00000 0.06047 0.03968 2.18816 A40 1.89147 -0.00220 0.00000 0.00854 0.00982 1.90129 A41 2.20749 0.00270 0.00000 -0.02091 -0.02151 2.18598 A42 2.17781 -0.00211 0.00000 0.01353 0.01275 2.19056 D1 0.13318 -0.00023 0.00000 -0.13420 -0.13582 -0.00264 D2 2.65744 -0.00373 0.00000 0.16772 0.17077 2.82821 D3 -3.00052 0.00203 0.00000 -0.12003 -0.12269 -3.12321 D4 -0.47626 -0.00147 0.00000 0.18189 0.18390 -0.29236 D5 -0.17411 0.00608 0.00000 0.06924 0.06748 -0.10664 D6 3.02654 0.00072 0.00000 0.04565 0.04407 3.07061 D7 2.95984 0.00387 0.00000 0.05573 0.05532 3.01516 D8 -0.12269 -0.00149 0.00000 0.03214 0.03191 -0.09078 D9 0.04392 -0.00985 0.00000 0.11287 0.11469 0.15861 D10 2.29458 0.00402 0.00000 0.15752 0.15959 2.45417 D11 -1.99795 -0.01062 0.00000 0.15648 0.15839 -1.83956 D12 -2.44887 -0.00686 0.00000 -0.21070 -0.21086 -2.65973 D13 -0.19822 0.00701 0.00000 -0.16604 -0.16596 -0.36418 D14 1.79244 -0.00763 0.00000 -0.16708 -0.16716 1.62528 D15 -0.19024 0.01552 0.00000 -0.02498 -0.02328 -0.21352 D16 2.97424 0.01736 0.00000 -0.01536 -0.01458 2.95966 D17 -2.49139 -0.00499 0.00000 -0.07282 -0.07187 -2.56326 D18 0.67310 -0.00315 0.00000 -0.06320 -0.06318 0.60991 D19 1.85321 -0.03622 0.00000 -0.03171 -0.03029 1.82292 D20 -1.26549 -0.03437 0.00000 -0.02209 -0.02160 -1.28709 D21 0.69573 0.00625 0.00000 0.01885 0.01770 0.71342 D22 2.89460 -0.00028 0.00000 -0.01358 -0.01274 2.88186 D23 -1.15312 0.00505 0.00000 -0.02954 -0.02625 -1.17938 D24 -1.48317 0.00675 0.00000 0.04015 0.03720 -1.44597 D25 0.71570 0.00022 0.00000 0.00772 0.00676 0.72246 D26 2.95117 0.00555 0.00000 -0.00824 -0.00676 2.94441 D27 2.80964 -0.00440 0.00000 0.04897 0.04664 2.85628 D28 -1.27468 -0.01094 0.00000 0.01654 0.01621 -1.25847 D29 0.96079 -0.00561 0.00000 0.00058 0.00269 0.96348 D30 0.16240 -0.01135 0.00000 -0.04473 -0.04427 0.11814 D31 -3.01369 -0.00435 0.00000 -0.00851 -0.00927 -3.02296 D32 -3.00189 -0.01321 0.00000 -0.05461 -0.05336 -3.05525 D33 0.10520 -0.00621 0.00000 -0.01838 -0.01836 0.08684 D34 0.02428 -0.00120 0.00000 0.02115 0.01973 0.04401 D35 3.10291 0.00447 0.00000 0.04569 0.04432 -3.13596 D36 -3.08046 -0.00865 0.00000 -0.01728 -0.01765 -3.09811 D37 -0.00183 -0.00298 0.00000 0.00726 0.00693 0.00510 D38 0.95346 0.01740 0.00000 -0.08161 -0.08173 0.87173 D39 -1.10103 0.00192 0.00000 -0.02993 -0.03050 -1.13153 D40 2.83539 -0.01371 0.00000 -0.08404 -0.08245 2.75294 D41 3.10138 0.01954 0.00000 -0.11869 -0.11843 2.98295 D42 1.04689 0.00406 0.00000 -0.06702 -0.06720 0.97969 D43 -1.29987 -0.01158 0.00000 -0.12113 -0.11915 -1.41902 D44 -1.17967 0.03222 0.00000 -0.14730 -0.14638 -1.32606 D45 3.04902 0.01674 0.00000 -0.09563 -0.09516 2.95386 D46 0.70226 0.00110 0.00000 -0.14973 -0.14711 0.55515 D47 0.88078 0.00366 0.00000 -0.17605 -0.17639 0.70439 D48 -2.82705 0.00454 0.00000 0.14184 0.14304 -2.68401 D49 -1.27459 0.00052 0.00000 -0.15078 -0.15109 -1.42569 D50 1.30077 0.00139 0.00000 0.16710 0.16833 1.46910 D51 3.01425 -0.00383 0.00000 -0.14117 -0.13999 2.87426 D52 -0.69358 -0.00296 0.00000 0.17672 0.17944 -0.51414 D53 -1.66233 -0.04280 0.00000 0.08775 0.08747 -1.57486 D54 1.32795 -0.05166 0.00000 0.08444 0.08553 1.41347 D55 2.80397 0.01323 0.00000 0.06310 0.06315 2.86712 D56 -0.48894 0.00438 0.00000 0.05979 0.06121 -0.42773 D57 0.45136 -0.00688 0.00000 0.02907 0.02904 0.48040 D58 -2.84155 -0.01574 0.00000 0.02576 0.02710 -2.81444 D59 0.03758 -0.01393 0.00000 0.06302 0.06094 0.09852 D60 -2.98663 0.00100 0.00000 0.05112 0.04981 -2.93683 D61 3.02423 -0.02280 0.00000 0.05998 0.05931 3.08354 D62 0.00002 -0.00787 0.00000 0.04808 0.04818 0.04819 D63 0.43843 0.01400 0.00000 -0.14923 -0.15244 0.28599 D64 -2.81807 -0.00021 0.00000 -0.14045 -0.14413 -2.96220 D65 3.01451 0.01205 0.00000 0.15976 0.16278 -3.10590 D66 -0.24199 -0.00216 0.00000 0.16854 0.17108 -0.07090 Item Value Threshold Converged? Maximum Force 0.097260 0.000450 NO RMS Force 0.016627 0.000300 NO Maximum Displacement 0.339770 0.001800 NO RMS Displacement 0.080262 0.001200 NO Predicted change in Energy= 1.307485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014889 0.329194 -0.011842 2 6 0 -1.044532 1.074994 -0.640873 3 6 0 -1.160951 2.499459 -0.566897 4 6 0 0.012549 3.258703 0.039858 5 6 0 1.048564 2.462406 0.753546 6 6 0 1.040533 1.126568 0.754794 7 1 0 -1.577776 0.542106 -1.416703 8 1 0 -1.487218 3.010514 -1.490391 9 1 0 1.808815 3.048035 1.271945 10 1 0 1.790879 0.533198 1.278036 11 8 0 0.077064 4.468293 -0.030098 12 8 0 0.140552 -0.885029 -0.079609 13 6 0 -2.187250 1.793895 1.629580 14 1 0 -1.155180 1.759548 2.000687 15 1 0 -2.850592 1.997369 2.503087 16 6 0 -2.454731 2.840645 0.539297 17 1 0 -2.355836 3.900791 0.791720 18 6 0 -3.650624 2.360493 -0.155938 19 1 0 -4.262201 2.957015 -0.815668 20 6 0 -2.700633 0.592056 0.916318 21 1 0 -2.499605 -0.420239 1.215346 22 6 0 -3.726438 0.996339 0.024015 23 1 0 -4.391339 0.331614 -0.512065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440232 0.000000 3 C 2.529967 1.431127 0.000000 4 C 2.929966 2.519801 1.523714 0.000000 5 C 2.490963 2.872345 2.574276 1.488881 0.000000 6 C 1.508470 2.509589 2.911739 2.472627 1.335862 7 H 2.134373 1.081773 2.174200 3.468516 3.910907 8 H 3.410559 2.159604 1.104749 2.156979 3.430141 9 H 3.501197 3.961484 3.535787 2.188377 1.090726 10 H 2.204438 3.466311 3.997907 3.481942 2.132596 11 O 4.139606 3.625672 2.386868 1.213328 2.362519 12 O 1.222587 2.358205 3.658704 4.147429 3.567064 13 C 3.112721 2.641511 2.524999 3.084152 3.418309 14 H 2.732261 2.731061 2.672076 2.730551 2.627900 15 H 4.161569 3.741271 3.540025 3.981964 4.298904 16 C 3.565132 2.549311 1.736071 2.551800 3.530162 17 H 4.361463 3.428844 2.288519 2.566480 3.695991 18 C 4.193200 2.946080 2.527187 3.776765 4.787475 19 H 5.083806 3.731749 3.144678 4.369946 5.559793 20 C 2.881777 2.323951 2.865089 3.903915 4.192992 21 H 2.896605 2.792581 3.673285 4.607310 4.594823 22 C 3.800513 2.764215 3.031546 4.370191 5.047991 23 H 4.434532 3.430790 3.890753 5.316643 5.977841 6 7 8 9 10 6 C 0.000000 7 H 3.451454 0.000000 8 H 3.870353 2.471168 0.000000 9 H 2.133012 4.997751 4.300668 0.000000 10 H 1.090363 4.313878 4.954514 2.514909 0.000000 11 O 3.565313 4.480638 2.589315 2.590639 4.487021 12 O 2.356420 2.603303 4.451427 4.480937 2.564790 13 C 3.410155 3.349370 3.421173 4.203488 4.187894 14 H 2.602704 3.652302 3.723277 3.313086 3.271914 15 H 4.353812 4.370653 4.339714 4.932514 5.018745 16 C 3.898893 3.142972 2.254899 4.331006 4.888277 17 H 4.385544 4.094298 2.599061 4.278099 5.363994 18 C 4.935479 3.031956 2.623665 5.684808 5.916523 19 H 5.825450 3.660487 2.856334 6.420565 6.848231 20 C 3.782607 2.589651 3.621266 5.147177 4.506438 21 H 3.890668 2.950180 4.485087 5.531240 4.395591 22 C 4.824418 2.626546 3.371118 6.033724 5.676958 23 H 5.634014 2.962906 4.070324 7.000253 6.439326 11 12 13 14 15 11 O 0.000000 12 O 5.353927 0.000000 13 C 3.877377 3.939114 0.000000 14 H 3.602751 3.605598 1.097301 0.000000 15 H 4.592783 4.891368 1.115544 1.784205 0.000000 16 C 3.063239 4.582487 1.534910 2.234561 2.173543 17 H 2.629913 5.467654 2.273641 2.736439 2.607024 18 C 4.284194 4.991218 2.377093 3.352522 2.800414 19 H 4.661577 5.889594 3.411379 4.361119 3.731982 20 C 4.861741 3.353503 1.488866 2.219756 2.124907 21 H 5.664636 2.977140 2.274103 2.678751 2.761575 22 C 5.150148 4.301615 2.362844 3.331829 2.813354 23 H 6.108275 4.712247 3.403368 4.338852 3.773563 16 17 18 19 20 16 C 0.000000 17 H 1.094261 0.000000 18 C 1.464260 2.224197 0.000000 19 H 2.261951 2.666203 1.079402 0.000000 20 C 2.293200 3.328985 2.275870 3.321341 0.000000 21 H 3.330528 4.344126 3.307224 4.317129 1.074509 22 C 2.298743 3.302085 1.378059 2.199173 1.418423 23 H 3.339318 4.310702 2.189025 2.646049 2.228586 21 22 23 21 H 0.000000 22 C 2.220604 0.000000 23 H 2.669811 1.082282 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988252 -1.540754 -0.309576 2 6 0 0.002386 -0.679281 -0.909745 3 6 0 0.034503 0.748123 -0.811710 4 6 0 1.288649 1.372145 -0.212195 5 6 0 2.247252 0.461404 0.472201 6 6 0 2.101583 -0.866349 0.452759 7 1 0 -0.594089 -1.141117 -1.685088 8 1 0 -0.250639 1.305793 -1.721748 9 1 0 3.071223 0.956769 0.987340 10 1 0 2.794239 -1.542625 0.954526 11 8 0 1.476490 2.569710 -0.264322 12 8 0 0.987090 -2.760119 -0.398274 13 6 0 -1.027254 0.114243 1.389764 14 1 0 0.001025 -0.032414 1.743603 15 1 0 -1.653413 0.369829 2.276916 16 6 0 -1.201116 1.201506 0.320381 17 1 0 -0.989833 2.241374 0.587668 18 6 0 -2.450041 0.858876 -0.362882 19 1 0 -3.006327 1.526359 -1.003290 20 6 0 -1.672029 -1.016015 0.666228 21 1 0 -1.572126 -2.048597 0.946163 22 6 0 -2.663465 -0.493137 -0.203012 23 1 0 -3.401011 -1.076667 -0.738598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1430942 0.9359106 0.6129908 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3157879836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998656 -0.008488 -0.006524 0.050703 Ang= -5.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.428207683869E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0010 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 0.009965794 -0.005880557 0.003634237 2 6 -0.021719799 -0.019238852 0.008803585 3 6 -0.014168195 0.021470119 0.015557385 4 6 -0.000203641 0.002142591 -0.000389540 5 6 0.000462887 -0.003868689 0.000414113 6 6 0.001242485 0.002737352 -0.000515655 7 1 -0.001770226 -0.000642842 -0.004554286 8 1 -0.000132173 -0.000842333 -0.003821267 9 1 0.000512830 0.001062086 0.000283279 10 1 0.000436692 -0.001107361 0.000267812 11 8 0.000125110 -0.001716325 -0.000484846 12 8 -0.001700896 0.002273429 0.001107118 13 6 -0.010663866 0.007575658 0.015781263 14 1 -0.000163230 -0.001388342 0.001559846 15 1 0.003554788 0.001554191 0.003229963 16 6 0.025706421 0.010608328 -0.014161642 17 1 -0.002976458 0.000328584 0.002141910 18 6 -0.003830796 -0.003564609 -0.008576547 19 1 0.000393525 0.000861179 0.002970021 20 6 0.026545896 -0.011916497 -0.016442430 21 1 0.002258119 -0.001888868 0.000086275 22 6 -0.013547625 0.001923106 -0.010394094 23 1 -0.000327643 -0.000481348 0.003503502 ------------------------------------------------------------------- Cartesian Forces: Max 0.026545896 RMS 0.008543562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032309737 RMS 0.006570165 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 --- -0.09540 0.00180 0.00440 0.00840 0.00862 Eigenvalues --- 0.01058 0.01297 0.01687 0.01797 0.02133 Eigenvalues --- 0.02276 0.02410 0.02726 0.03094 0.03414 Eigenvalues --- 0.03480 0.03660 0.03863 0.04343 0.04706 Eigenvalues --- 0.05315 0.05829 0.06003 0.06713 0.07441 Eigenvalues --- 0.08584 0.09186 0.09656 0.10342 0.10468 Eigenvalues --- 0.11615 0.12896 0.13366 0.14449 0.15614 Eigenvalues --- 0.16568 0.17042 0.17356 0.21058 0.22555 Eigenvalues --- 0.24483 0.25386 0.25983 0.26041 0.26176 Eigenvalues --- 0.26349 0.26628 0.27362 0.27595 0.28567 Eigenvalues --- 0.32260 0.32670 0.34312 0.35753 0.37089 Eigenvalues --- 0.37542 0.38934 0.44330 0.52813 0.66583 Eigenvalues --- 0.68759 0.82305 0.83810 Eigenvectors required to have negative eigenvalues: R8 D44 D54 R4 D53 1 0.28829 -0.24793 0.24083 -0.21277 0.20819 D52 D63 A29 A9 R23 1 0.19252 -0.19228 -0.18547 0.17762 -0.17197 RFO step: Lambda0=2.872068668D-02 Lambda=-1.82584570D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05107744 RMS(Int)= 0.00304714 Iteration 2 RMS(Cart)= 0.00298699 RMS(Int)= 0.00213677 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00213677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72164 0.00951 0.00000 -0.01924 -0.01849 2.70315 R2 2.85060 0.00182 0.00000 0.01183 0.01155 2.86215 R3 2.31036 -0.00249 0.00000 0.00304 0.00304 2.31340 R4 2.70444 0.01949 0.00000 -0.00739 -0.00649 2.69795 R5 2.04425 0.00446 0.00000 -0.00425 -0.00425 2.04000 R6 2.87940 -0.00072 0.00000 0.01245 0.01277 2.89217 R7 2.08767 0.00284 0.00000 0.01269 0.01269 2.10036 R8 3.28070 -0.03231 0.00000 -0.03172 -0.03172 3.24897 R9 2.81358 0.00341 0.00000 0.00050 -0.00025 2.81333 R10 2.29286 -0.00168 0.00000 -0.00241 -0.00241 2.29045 R11 2.52441 0.00085 0.00000 -0.00248 -0.00347 2.52094 R12 2.06117 0.00106 0.00000 0.00282 0.00282 2.06399 R13 2.06049 0.00103 0.00000 0.00239 0.00239 2.06287 R14 2.07360 0.00042 0.00000 0.00460 0.00460 2.07820 R15 2.10807 0.00070 0.00000 0.00352 0.00352 2.11160 R16 2.90056 0.00369 0.00000 0.01144 0.01008 2.91064 R17 2.81355 0.01190 0.00000 0.00141 0.00285 2.81640 R18 2.06785 0.00054 0.00000 0.00610 0.00610 2.07396 R19 2.76705 0.00736 0.00000 -0.00350 -0.00461 2.76244 R20 2.03977 -0.00156 0.00000 -0.00371 -0.00371 2.03606 R21 2.60415 0.00228 0.00000 0.02472 0.02457 2.62873 R22 2.03053 0.00223 0.00000 0.00112 0.00112 2.03165 R23 2.68043 0.01461 0.00000 -0.03391 -0.03263 2.64780 R24 2.04522 -0.00124 0.00000 -0.00340 -0.00340 2.04182 A1 2.03576 0.00013 0.00000 -0.00697 -0.00586 2.02989 A2 2.17206 -0.00084 0.00000 0.01198 0.01142 2.18349 A3 2.07518 0.00070 0.00000 -0.00503 -0.00556 2.06961 A4 2.15638 -0.00609 0.00000 0.01525 0.00828 2.16466 A5 2.00506 0.00352 0.00000 0.04178 0.03180 2.03686 A6 2.07977 0.00167 0.00000 0.01048 0.00023 2.08000 A7 2.04193 0.00288 0.00000 -0.01316 -0.01253 2.02940 A8 2.02780 0.00279 0.00000 -0.00990 -0.00992 2.01788 A9 1.86416 -0.02240 0.00000 0.03011 0.02959 1.89375 A10 1.90691 -0.00230 0.00000 0.00634 0.00559 1.91250 A11 1.79496 0.01374 0.00000 0.00764 0.00789 1.80285 A12 1.79429 0.00610 0.00000 -0.01801 -0.01772 1.77657 A13 2.04911 -0.00135 0.00000 -0.00248 -0.00225 2.04686 A14 2.11150 0.00065 0.00000 -0.00618 -0.00632 2.10519 A15 2.12213 0.00069 0.00000 0.00891 0.00879 2.13092 A16 2.13068 0.00298 0.00000 0.00204 0.00083 2.13150 A17 2.01050 -0.00209 0.00000 -0.00752 -0.00692 2.00358 A18 2.14201 -0.00089 0.00000 0.00547 0.00607 2.14808 A19 2.13199 0.00233 0.00000 0.00094 0.00019 2.13219 A20 2.00879 -0.00183 0.00000 -0.00693 -0.00659 2.00220 A21 2.14182 -0.00045 0.00000 0.00635 0.00670 2.14853 A22 1.87567 -0.00329 0.00000 -0.03303 -0.03284 1.84283 A23 2.01029 0.00194 0.00000 0.00197 0.00292 2.01321 A24 2.05000 -0.00412 0.00000 -0.00721 -0.00848 2.04152 A25 1.90519 0.00395 0.00000 0.00660 0.00480 1.90999 A26 1.89370 0.00944 0.00000 0.01361 0.01389 1.90759 A27 1.72148 -0.00677 0.00000 0.02412 0.02481 1.74629 A28 1.76065 -0.01645 0.00000 0.05763 0.05790 1.81854 A29 1.84422 0.01743 0.00000 -0.01099 -0.01142 1.83280 A30 1.81488 -0.00872 0.00000 -0.01023 -0.00918 1.80571 A31 2.07270 -0.00092 0.00000 -0.01221 -0.01175 2.06095 A32 1.82964 0.00677 0.00000 -0.00363 -0.00525 1.82439 A33 2.09559 -0.00210 0.00000 -0.00809 -0.00837 2.08721 A34 2.17940 0.00076 0.00000 -0.01968 -0.01957 2.15983 A35 1.88340 -0.00210 0.00000 0.01794 0.01692 1.90032 A36 2.20894 0.00088 0.00000 0.00699 0.00729 2.21623 A37 2.16838 -0.00191 0.00000 -0.00076 -0.01143 2.15696 A38 1.89723 0.00042 0.00000 0.02467 0.01928 1.91651 A39 2.18816 0.00077 0.00000 0.03202 0.02147 2.20964 A40 1.90129 -0.00145 0.00000 -0.00320 -0.00168 1.89960 A41 2.18598 0.00242 0.00000 0.00199 0.00106 2.18704 A42 2.19056 -0.00154 0.00000 0.00223 0.00151 2.19207 D1 -0.00264 -0.00016 0.00000 -0.13506 -0.13557 -0.13821 D2 2.82821 -0.00296 0.00000 0.11009 0.11248 2.94069 D3 -3.12321 0.00057 0.00000 -0.13414 -0.13520 3.02478 D4 -0.29236 -0.00223 0.00000 0.11101 0.11285 -0.17951 D5 -0.10664 0.00215 0.00000 0.06895 0.06896 -0.03767 D6 3.07061 0.00080 0.00000 0.05778 0.05759 3.12820 D7 3.01516 0.00143 0.00000 0.06830 0.06883 3.08399 D8 -0.09078 0.00009 0.00000 0.05713 0.05746 -0.03332 D9 0.15861 -0.00300 0.00000 0.11785 0.11800 0.27661 D10 2.45417 -0.00032 0.00000 0.10224 0.10235 2.55651 D11 -1.83956 -0.00627 0.00000 0.09467 0.09456 -1.74500 D12 -2.65973 -0.00032 0.00000 -0.14240 -0.14110 -2.80083 D13 -0.36418 0.00236 0.00000 -0.15802 -0.15675 -0.52093 D14 1.62528 -0.00359 0.00000 -0.16558 -0.16454 1.46074 D15 -0.21352 0.00466 0.00000 -0.03407 -0.03345 -0.24697 D16 2.95966 0.00500 0.00000 -0.04341 -0.04314 2.91652 D17 -2.56326 0.00005 0.00000 -0.01288 -0.01231 -2.57558 D18 0.60991 0.00039 0.00000 -0.02223 -0.02200 0.58791 D19 1.82292 -0.01208 0.00000 0.00157 0.00198 1.82490 D20 -1.28709 -0.01174 0.00000 -0.00777 -0.00771 -1.29480 D21 0.71342 0.00197 0.00000 0.01839 0.01822 0.73164 D22 2.88186 0.00058 0.00000 0.02714 0.02779 2.90964 D23 -1.17938 0.00259 0.00000 0.00637 0.00748 -1.17189 D24 -1.44597 0.00223 0.00000 0.01523 0.01390 -1.43207 D25 0.72246 0.00084 0.00000 0.02397 0.02347 0.74594 D26 2.94441 0.00286 0.00000 0.00321 0.00317 2.94758 D27 2.85628 -0.00217 0.00000 0.01197 0.01136 2.86764 D28 -1.25847 -0.00356 0.00000 0.02071 0.02092 -1.23754 D29 0.96348 -0.00154 0.00000 -0.00005 0.00062 0.96411 D30 0.11814 -0.00317 0.00000 -0.02446 -0.02452 0.09362 D31 -3.02296 -0.00129 0.00000 -0.01734 -0.01758 -3.04054 D32 -3.05525 -0.00351 0.00000 -0.01535 -0.01497 -3.07022 D33 0.08684 -0.00163 0.00000 -0.00822 -0.00803 0.07880 D34 0.04401 -0.00001 0.00000 0.00710 0.00678 0.05079 D35 -3.13596 0.00142 0.00000 0.01884 0.01883 -3.11713 D36 -3.09811 -0.00203 0.00000 -0.00056 -0.00074 -3.09885 D37 0.00510 -0.00060 0.00000 0.01118 0.01131 0.01641 D38 0.87173 0.00813 0.00000 -0.08150 -0.08124 0.79050 D39 -1.13153 -0.00151 0.00000 -0.10223 -0.10191 -1.23345 D40 2.75294 -0.00488 0.00000 -0.07394 -0.07270 2.68025 D41 2.98295 0.00817 0.00000 -0.11813 -0.11823 2.86472 D42 0.97969 -0.00147 0.00000 -0.13886 -0.13891 0.84078 D43 -1.41902 -0.00484 0.00000 -0.11058 -0.10969 -1.52871 D44 -1.32606 0.01683 0.00000 -0.09036 -0.08987 -1.41592 D45 2.95386 0.00719 0.00000 -0.11109 -0.11054 2.84332 D46 0.55515 0.00382 0.00000 -0.08281 -0.08133 0.47383 D47 0.70439 0.00198 0.00000 -0.16432 -0.16268 0.54170 D48 -2.68401 -0.00077 0.00000 0.07092 0.07072 -2.61329 D49 -1.42569 0.00159 0.00000 -0.12615 -0.12424 -1.54993 D50 1.46910 -0.00116 0.00000 0.10909 0.10916 1.57826 D51 2.87426 -0.00278 0.00000 -0.14807 -0.14536 2.72889 D52 -0.51414 -0.00552 0.00000 0.08717 0.08804 -0.42611 D53 -1.57486 -0.01629 0.00000 0.06516 0.06536 -1.50950 D54 1.41347 -0.01930 0.00000 0.10123 0.10119 1.51467 D55 2.86712 0.00233 0.00000 0.00727 0.00739 2.87451 D56 -0.42773 -0.00068 0.00000 0.04334 0.04322 -0.38450 D57 0.48040 -0.00178 0.00000 0.03814 0.03890 0.51930 D58 -2.81444 -0.00479 0.00000 0.07421 0.07474 -2.73971 D59 0.09852 -0.00576 0.00000 0.01975 0.01934 0.11785 D60 -2.93683 0.00002 0.00000 0.00963 0.01016 -2.92667 D61 3.08354 -0.00886 0.00000 0.05363 0.05367 3.13720 D62 0.04819 -0.00307 0.00000 0.04351 0.04449 0.09268 D63 0.28599 0.00788 0.00000 -0.07238 -0.07244 0.21356 D64 -2.96220 0.00238 0.00000 -0.06224 -0.06326 -3.02546 D65 -3.10590 0.00463 0.00000 0.16039 0.16395 -2.94195 D66 -0.07090 -0.00088 0.00000 0.17053 0.17313 0.10222 Item Value Threshold Converged? Maximum Force 0.032310 0.000450 NO RMS Force 0.006570 0.000300 NO Maximum Displacement 0.226359 0.001800 NO RMS Displacement 0.051157 0.001200 NO Predicted change in Energy= 6.263123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024288 0.349627 -0.041159 2 6 0 -0.979352 1.111791 -0.717909 3 6 0 -1.144994 2.522344 -0.572283 4 6 0 0.026540 3.280840 0.055834 5 6 0 1.071674 2.473834 0.743444 6 6 0 1.061754 1.139924 0.728945 7 1 0 -1.602880 0.578344 -1.419346 8 1 0 -1.494164 3.061356 -1.479418 9 1 0 1.834958 3.058656 1.261437 10 1 0 1.807052 0.532548 1.245928 11 8 0 0.075407 4.490944 0.007561 12 8 0 0.112794 -0.871230 -0.059319 13 6 0 -2.217382 1.774642 1.645362 14 1 0 -1.182480 1.682805 2.005866 15 1 0 -2.822651 2.060956 2.539943 16 6 0 -2.436297 2.809614 0.525872 17 1 0 -2.358926 3.873611 0.783575 18 6 0 -3.611338 2.325500 -0.196507 19 1 0 -4.179240 2.926797 -0.887015 20 6 0 -2.820417 0.570098 1.007684 21 1 0 -2.564555 -0.437985 1.279993 22 6 0 -3.756091 0.962600 0.041406 23 1 0 -4.414764 0.300350 -0.501749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430446 0.000000 3 C 2.523888 1.427692 0.000000 4 C 2.932818 2.513021 1.530471 0.000000 5 C 2.494970 2.863114 2.578199 1.488748 0.000000 6 C 1.514584 2.502057 2.911016 2.471491 1.334026 7 H 2.144618 1.079522 2.169403 3.483483 3.927312 8 H 3.424582 2.155396 1.111462 2.172030 3.445261 9 H 3.509148 3.953282 3.539813 2.184770 1.092216 10 H 2.206422 3.457777 3.997468 3.484201 2.135852 11 O 4.141918 3.613516 2.387674 1.212051 2.367024 12 O 1.224196 2.357731 3.655339 4.154562 3.571181 13 C 3.146443 2.749025 2.574301 3.135350 3.481410 14 H 2.724695 2.790389 2.711657 2.796082 2.701971 15 H 4.206637 3.861641 3.565581 3.972003 4.308555 16 C 3.525271 2.559743 1.719283 2.551187 3.530715 17 H 4.333400 3.432977 2.266695 2.563481 3.705402 18 C 4.140770 2.944877 2.502560 3.769682 4.778714 19 H 5.002691 3.682679 3.077220 4.324684 5.516853 20 C 3.039905 2.580818 3.019040 4.044664 4.340784 21 H 3.011292 2.984340 3.769566 4.694891 4.689215 22 C 3.830642 2.882551 3.102780 4.436524 5.107250 23 H 4.463155 3.536554 3.953938 5.377676 6.031214 6 7 8 9 10 6 C 0.000000 7 H 3.468544 0.000000 8 H 3.886063 2.486117 0.000000 9 H 2.136100 5.015703 4.312232 0.000000 10 H 1.091625 4.328211 4.971962 2.526310 0.000000 11 O 3.566876 4.490117 2.591984 2.592233 4.494557 12 O 2.359370 2.625733 4.479311 4.489348 2.558275 13 C 3.463441 3.346815 3.455854 4.268203 4.230652 14 H 2.638529 3.623347 3.760951 3.398834 3.292096 15 H 4.383676 4.400222 4.349821 4.931866 5.044270 16 C 3.881425 3.075227 2.229838 4.341278 4.869242 17 H 4.379165 4.035251 2.555134 4.298973 5.360209 18 C 4.909159 2.929470 2.582590 5.685530 5.886785 19 H 5.768211 3.526505 2.752940 6.387786 6.790991 20 C 3.933656 2.715316 3.761780 5.284868 4.633750 21 H 3.992940 3.040423 4.583173 5.619836 4.478174 22 C 4.869885 2.630165 3.440058 6.094404 5.708272 23 H 5.675539 2.970851 4.136290 7.055218 6.466782 11 12 13 14 15 11 O 0.000000 12 O 5.362721 0.000000 13 C 3.913767 3.916158 0.000000 14 H 3.668944 3.530696 1.099736 0.000000 15 H 4.551543 4.895990 1.117409 1.765899 0.000000 16 C 3.066623 4.515409 1.540243 2.243242 2.183172 17 H 2.628550 5.416031 2.273408 2.770858 2.566240 18 C 4.280523 4.909894 2.374665 3.341085 2.860099 19 H 4.620481 5.790651 3.404303 4.347050 3.786035 20 C 4.975849 3.437972 1.490372 2.217503 2.137868 21 H 5.734354 3.024839 2.269303 2.633395 2.810479 22 C 5.208717 4.282680 2.366370 3.316816 2.884507 23 H 6.162963 4.697565 3.407654 4.318214 3.858296 16 17 18 19 20 16 C 0.000000 17 H 1.097492 0.000000 18 C 1.461820 2.219401 0.000000 19 H 2.246738 2.645916 1.077438 0.000000 20 C 2.322740 3.343112 2.270918 3.315164 0.000000 21 H 3.336472 4.344948 3.303431 4.315656 1.075104 22 C 2.321211 3.313136 1.391062 2.213389 1.401155 23 H 3.356596 4.318185 2.199977 2.664981 2.212034 21 22 23 21 H 0.000000 22 C 2.217091 0.000000 23 H 2.672642 1.080483 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899836 -1.584583 -0.337558 2 6 0 0.036032 -0.649819 -0.990424 3 6 0 0.111111 0.764994 -0.814432 4 6 0 1.396459 1.301594 -0.180175 5 6 0 2.293654 0.315414 0.482291 6 6 0 2.059018 -0.997146 0.440375 7 1 0 -0.671549 -1.055327 -1.697713 8 1 0 -0.146208 1.374632 -1.707446 9 1 0 3.146844 0.751992 1.006127 10 1 0 2.693561 -1.732407 0.938764 11 8 0 1.648346 2.486946 -0.203878 12 8 0 0.781253 -2.802227 -0.381590 13 6 0 -1.062200 0.160681 1.395811 14 1 0 -0.056004 -0.111902 1.746078 15 1 0 -1.606629 0.525379 2.300905 16 6 0 -1.108479 1.241745 0.299679 17 1 0 -0.851776 2.271684 0.578637 18 6 0 -2.351458 0.978178 -0.423131 19 1 0 -2.812930 1.681335 -1.096544 20 6 0 -1.862397 -0.911014 0.738266 21 1 0 -1.778887 -1.953446 0.987684 22 6 0 -2.722775 -0.345715 -0.212220 23 1 0 -3.486010 -0.875668 -0.763642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1386990 0.9144551 0.6076692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7147769332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999462 -0.003141 0.005196 0.032226 Ang= -3.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.510202709411E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 1.0012 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 0.008329632 -0.002170898 0.002089108 2 6 -0.014712747 -0.005680426 0.005991960 3 6 -0.003384959 0.008215807 0.005420641 4 6 -0.000368785 -0.000954414 -0.000586952 5 6 -0.000566350 0.000192374 0.001007424 6 6 -0.000110327 -0.000992506 -0.000675646 7 1 0.000567651 -0.001103026 -0.004661141 8 1 0.001549829 -0.001034341 -0.001546779 9 1 0.000142940 0.000130547 -0.000048366 10 1 0.000362726 -0.000189359 -0.000443772 11 8 0.000123053 -0.000183307 -0.000136914 12 8 -0.001264398 0.001160653 0.000906451 13 6 -0.007603996 0.006226638 0.010121310 14 1 0.000394886 -0.001490780 -0.000580878 15 1 0.002243057 0.000944828 0.000568298 16 6 0.009050263 0.005012143 -0.006866933 17 1 -0.002208562 -0.000226908 0.001676681 18 6 0.000022427 0.002896013 -0.001712898 19 1 -0.000655964 -0.000125663 0.000420567 20 6 0.017171834 -0.007300489 -0.011624858 21 1 -0.001074296 -0.002188555 0.002578729 22 6 -0.006665646 -0.000897007 -0.003854240 23 1 -0.001342268 -0.000241325 0.001958207 ------------------------------------------------------------------- Cartesian Forces: Max 0.017171834 RMS 0.004588221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011245832 RMS 0.002862406 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 --- -0.07237 0.00181 0.00440 0.00829 0.00842 Eigenvalues --- 0.01223 0.01296 0.01683 0.01827 0.02118 Eigenvalues --- 0.02266 0.02396 0.02711 0.03061 0.03428 Eigenvalues --- 0.03480 0.03656 0.03858 0.04312 0.04585 Eigenvalues --- 0.04951 0.05509 0.05979 0.06534 0.06895 Eigenvalues --- 0.07742 0.09152 0.09669 0.10335 0.10463 Eigenvalues --- 0.11633 0.12483 0.13325 0.14350 0.15564 Eigenvalues --- 0.16451 0.16972 0.17305 0.20998 0.22525 Eigenvalues --- 0.24463 0.25371 0.25964 0.26038 0.26177 Eigenvalues --- 0.26352 0.26626 0.27355 0.27591 0.28552 Eigenvalues --- 0.32212 0.32638 0.34253 0.35724 0.36930 Eigenvalues --- 0.37520 0.38917 0.44303 0.52793 0.66651 Eigenvalues --- 0.68708 0.82293 0.83809 Eigenvectors required to have negative eigenvalues: R8 D44 D54 R4 D52 1 0.32583 -0.24878 0.22144 -0.21470 0.21332 D63 D53 A29 R23 A9 1 -0.20492 0.20333 -0.18934 -0.16813 0.16434 RFO step: Lambda0=8.957685299D-03 Lambda=-3.99629218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04874471 RMS(Int)= 0.00164026 Iteration 2 RMS(Cart)= 0.00206435 RMS(Int)= 0.00061948 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00061948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70315 0.00633 0.00000 0.00254 0.00274 2.70589 R2 2.86215 -0.00064 0.00000 -0.00047 -0.00064 2.86151 R3 2.31340 -0.00126 0.00000 0.00172 0.00172 2.31511 R4 2.69795 0.00659 0.00000 -0.03187 -0.03146 2.66649 R5 2.04000 0.00325 0.00000 0.00414 0.00414 2.04414 R6 2.89217 -0.00118 0.00000 0.00228 0.00242 2.89459 R7 2.10036 0.00027 0.00000 -0.00460 -0.00460 2.09576 R8 3.24897 -0.01125 0.00000 0.08845 0.08845 3.33742 R9 2.81333 0.00084 0.00000 -0.00251 -0.00273 2.81059 R10 2.29045 -0.00017 0.00000 0.00153 0.00153 2.29197 R11 2.52094 0.00118 0.00000 -0.00005 -0.00042 2.52052 R12 2.06399 0.00015 0.00000 -0.00015 -0.00015 2.06383 R13 2.06287 0.00014 0.00000 -0.00043 -0.00043 2.06245 R14 2.07820 0.00031 0.00000 0.00675 0.00675 2.08495 R15 2.11160 -0.00052 0.00000 -0.00505 -0.00505 2.10655 R16 2.91064 0.00162 0.00000 0.00556 0.00508 2.91571 R17 2.81640 0.00597 0.00000 0.00292 0.00310 2.81950 R18 2.07396 0.00002 0.00000 -0.00055 -0.00055 2.07340 R19 2.76244 0.00180 0.00000 -0.03076 -0.03093 2.73151 R20 2.03606 0.00001 0.00000 0.00264 0.00264 2.03871 R21 2.62873 0.00383 0.00000 0.03273 0.03289 2.66162 R22 2.03165 0.00245 0.00000 0.00885 0.00885 2.04050 R23 2.64780 0.00687 0.00000 -0.03116 -0.03080 2.61700 R24 2.04182 -0.00002 0.00000 0.00049 0.00049 2.04230 A1 2.02989 0.00042 0.00000 0.00344 0.00348 2.03338 A2 2.18349 -0.00073 0.00000 -0.00136 -0.00142 2.18206 A3 2.06961 0.00030 0.00000 -0.00182 -0.00189 2.06773 A4 2.16466 -0.00328 0.00000 0.00196 -0.00031 2.16434 A5 2.03686 0.00139 0.00000 -0.00813 -0.01141 2.02545 A6 2.08000 0.00175 0.00000 0.01392 0.01048 2.09048 A7 2.02940 0.00173 0.00000 -0.00511 -0.00453 2.02487 A8 2.01788 0.00055 0.00000 0.01188 0.01156 2.02944 A9 1.89375 -0.00925 0.00000 0.01900 0.01865 1.91240 A10 1.91250 -0.00105 0.00000 0.01405 0.01381 1.92631 A11 1.80285 0.00456 0.00000 -0.04285 -0.04329 1.75956 A12 1.77657 0.00384 0.00000 -0.00338 -0.00332 1.77325 A13 2.04686 -0.00009 0.00000 0.00824 0.00819 2.05505 A14 2.10519 0.00012 0.00000 -0.00632 -0.00631 2.09888 A15 2.13092 -0.00003 0.00000 -0.00174 -0.00173 2.12919 A16 2.13150 0.00102 0.00000 -0.00339 -0.00398 2.12752 A17 2.00358 -0.00057 0.00000 -0.00079 -0.00056 2.00302 A18 2.14808 -0.00045 0.00000 0.00429 0.00452 2.15260 A19 2.13219 0.00070 0.00000 -0.00651 -0.00703 2.12516 A20 2.00220 -0.00050 0.00000 0.00194 0.00217 2.00437 A21 2.14853 -0.00019 0.00000 0.00481 0.00504 2.15357 A22 1.84283 -0.00083 0.00000 -0.01049 -0.01043 1.83241 A23 2.01321 0.00052 0.00000 -0.00098 -0.00030 2.01291 A24 2.04152 -0.00266 0.00000 -0.03096 -0.03082 2.01070 A25 1.90999 0.00125 0.00000 0.00028 -0.00044 1.90955 A26 1.90759 0.00424 0.00000 0.02426 0.02436 1.93195 A27 1.74629 -0.00199 0.00000 0.02170 0.02100 1.76729 A28 1.81854 -0.00849 0.00000 0.00973 0.00987 1.82842 A29 1.83280 0.00772 0.00000 -0.01153 -0.01170 1.82111 A30 1.80571 -0.00182 0.00000 0.00457 0.00484 1.81055 A31 2.06095 -0.00046 0.00000 -0.01467 -0.01441 2.04653 A32 1.82439 0.00296 0.00000 0.00116 0.00049 1.82488 A33 2.08721 -0.00139 0.00000 0.01294 0.01312 2.10033 A34 2.15983 0.00141 0.00000 0.01657 0.01678 2.17661 A35 1.90032 -0.00101 0.00000 0.00967 0.00917 1.90949 A36 2.21623 -0.00052 0.00000 -0.02696 -0.02669 2.18954 A37 2.15696 0.00016 0.00000 -0.00954 -0.01136 2.14560 A38 1.91651 -0.00098 0.00000 0.00518 0.00354 1.92005 A39 2.20964 0.00077 0.00000 0.00575 0.00371 2.21335 A40 1.89960 -0.00050 0.00000 0.00277 0.00268 1.90228 A41 2.18704 0.00099 0.00000 -0.00734 -0.00761 2.17943 A42 2.19207 -0.00069 0.00000 0.00768 0.00748 2.19955 D1 -0.13821 0.00075 0.00000 -0.07915 -0.07917 -0.21738 D2 2.94069 -0.00190 0.00000 0.06697 0.06584 3.00653 D3 3.02478 0.00069 0.00000 -0.09367 -0.09343 2.93135 D4 -0.17951 -0.00196 0.00000 0.05245 0.05158 -0.12793 D5 -0.03767 0.00095 0.00000 0.07930 0.07911 0.04144 D6 3.12820 0.00046 0.00000 0.06820 0.06822 -3.08676 D7 3.08399 0.00099 0.00000 0.09284 0.09239 -3.10680 D8 -0.03332 0.00050 0.00000 0.08173 0.08151 0.04818 D9 0.27661 -0.00201 0.00000 0.03435 0.03414 0.31075 D10 2.55651 -0.00122 0.00000 0.06315 0.06324 2.61975 D11 -1.74500 -0.00230 0.00000 0.07846 0.07872 -1.66628 D12 -2.80083 0.00072 0.00000 -0.11440 -0.11522 -2.91606 D13 -0.52093 0.00151 0.00000 -0.08560 -0.08612 -0.60705 D14 1.46074 0.00043 0.00000 -0.07029 -0.07064 1.39010 D15 -0.24697 0.00190 0.00000 0.01211 0.01190 -0.23507 D16 2.91652 0.00210 0.00000 0.00285 0.00282 2.91934 D17 -2.57558 0.00051 0.00000 -0.01474 -0.01517 -2.59075 D18 0.58791 0.00071 0.00000 -0.02400 -0.02425 0.56366 D19 1.82490 -0.00546 0.00000 0.00323 0.00325 1.82815 D20 -1.29480 -0.00526 0.00000 -0.00604 -0.00583 -1.30063 D21 0.73164 0.00107 0.00000 0.01592 0.01580 0.74744 D22 2.90964 0.00010 0.00000 -0.00173 -0.00157 2.90808 D23 -1.17189 0.00139 0.00000 0.00975 0.01012 -1.16177 D24 -1.43207 0.00120 0.00000 0.03632 0.03605 -1.39602 D25 0.74594 0.00023 0.00000 0.01867 0.01868 0.76461 D26 2.94758 0.00151 0.00000 0.03015 0.03037 2.97795 D27 2.86764 -0.00052 0.00000 0.03653 0.03615 2.90379 D28 -1.23754 -0.00149 0.00000 0.01889 0.01878 -1.21876 D29 0.96411 -0.00021 0.00000 0.03036 0.03047 0.99458 D30 0.09362 -0.00104 0.00000 -0.01015 -0.01002 0.08360 D31 -3.04054 -0.00061 0.00000 -0.02799 -0.02786 -3.06841 D32 -3.07022 -0.00124 0.00000 -0.00079 -0.00083 -3.07105 D33 0.07880 -0.00081 0.00000 -0.01864 -0.01867 0.06013 D34 0.05079 -0.00035 0.00000 -0.03717 -0.03707 0.01372 D35 -3.11713 0.00019 0.00000 -0.02518 -0.02530 3.14075 D36 -3.09885 -0.00081 0.00000 -0.01786 -0.01770 -3.11656 D37 0.01641 -0.00028 0.00000 -0.00587 -0.00593 0.01048 D38 0.79050 0.00215 0.00000 -0.09726 -0.09723 0.69327 D39 -1.23345 -0.00122 0.00000 -0.08181 -0.08183 -1.31528 D40 2.68025 -0.00182 0.00000 -0.08840 -0.08820 2.59204 D41 2.86472 0.00234 0.00000 -0.11123 -0.11116 2.75356 D42 0.84078 -0.00103 0.00000 -0.09578 -0.09576 0.74501 D43 -1.52871 -0.00163 0.00000 -0.10237 -0.10214 -1.63085 D44 -1.41592 0.00660 0.00000 -0.07378 -0.07375 -1.48968 D45 2.84332 0.00323 0.00000 -0.05832 -0.05835 2.78496 D46 0.47383 0.00262 0.00000 -0.06492 -0.06473 0.40910 D47 0.54170 0.00221 0.00000 -0.02904 -0.02849 0.51322 D48 -2.61329 -0.00120 0.00000 0.07705 0.07710 -2.53620 D49 -1.54993 0.00182 0.00000 -0.01276 -0.01212 -1.56205 D50 1.57826 -0.00159 0.00000 0.09333 0.09346 1.67172 D51 2.72889 -0.00016 0.00000 -0.03190 -0.03124 2.69765 D52 -0.42611 -0.00357 0.00000 0.07419 0.07434 -0.35177 D53 -1.50950 -0.00799 0.00000 0.05953 0.05962 -1.44989 D54 1.51467 -0.00910 0.00000 0.05130 0.05122 1.56589 D55 2.87451 0.00088 0.00000 0.04692 0.04695 2.92146 D56 -0.38450 -0.00023 0.00000 0.03869 0.03856 -0.34595 D57 0.51930 -0.00029 0.00000 0.05534 0.05558 0.57488 D58 -2.73971 -0.00140 0.00000 0.04712 0.04718 -2.69253 D59 0.11785 -0.00315 0.00000 0.01151 0.01144 0.12929 D60 -2.92667 -0.00090 0.00000 -0.02262 -0.02219 -2.94886 D61 3.13720 -0.00414 0.00000 0.00679 0.00671 -3.13927 D62 0.09268 -0.00189 0.00000 -0.02733 -0.02692 0.06576 D63 0.21356 0.00439 0.00000 -0.05692 -0.05667 0.15688 D64 -3.02546 0.00225 0.00000 -0.02371 -0.02361 -3.04906 D65 -2.94195 0.00085 0.00000 0.05303 0.05389 -2.88806 D66 0.10222 -0.00129 0.00000 0.08623 0.08696 0.18918 Item Value Threshold Converged? Maximum Force 0.011246 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 0.164780 0.001800 NO RMS Displacement 0.048800 0.001200 NO Predicted change in Energy= 2.730149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038486 0.368084 -0.072482 2 6 0 -0.920580 1.142710 -0.800822 3 6 0 -1.113885 2.529135 -0.623308 4 6 0 0.020192 3.280998 0.080132 5 6 0 1.057702 2.474732 0.776964 6 6 0 1.070585 1.142196 0.720271 7 1 0 -1.571121 0.590387 -1.465533 8 1 0 -1.458454 3.094712 -1.512881 9 1 0 1.802066 3.059485 1.321706 10 1 0 1.820089 0.526921 1.221103 11 8 0 0.047689 4.493507 0.070569 12 8 0 0.084729 -0.855992 -0.052979 13 6 0 -2.216528 1.773041 1.635168 14 1 0 -1.165186 1.626174 1.935830 15 1 0 -2.735454 2.117120 2.559814 16 6 0 -2.443119 2.801196 0.507257 17 1 0 -2.362151 3.863019 0.771492 18 6 0 -3.603197 2.311870 -0.202748 19 1 0 -4.162169 2.878770 -0.930802 20 6 0 -2.890114 0.567592 1.070122 21 1 0 -2.624482 -0.440051 1.353025 22 6 0 -3.782122 0.943688 0.079819 23 1 0 -4.464042 0.288672 -0.443573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431898 0.000000 3 C 2.510280 1.411046 0.000000 4 C 2.916966 2.496679 1.531749 0.000000 5 C 2.489644 2.859596 2.584475 1.487301 0.000000 6 C 1.514244 2.505686 2.915598 2.467301 1.333804 7 H 2.140290 1.081714 2.162672 3.487226 3.935767 8 H 3.427838 2.146310 1.109029 2.181464 3.458150 9 H 3.506795 3.948665 3.545013 2.183037 1.092134 10 H 2.207420 3.461018 4.002364 3.482295 2.138331 11 O 4.127913 3.595095 2.385263 1.212859 2.365285 12 O 1.225105 2.358967 3.636074 4.139634 3.567801 13 C 3.158332 2.830344 2.624541 3.113679 3.456801 14 H 2.657994 2.789772 2.714250 2.754484 2.646555 15 H 4.205098 3.941714 3.596040 3.885488 4.206479 16 C 3.523421 2.603799 1.766086 2.545693 3.526339 17 H 4.323184 3.456931 2.298452 2.547997 3.690903 18 C 4.130027 2.986814 2.533920 3.761407 4.765537 19 H 4.968476 3.679496 3.083639 4.321564 5.506974 20 C 3.149927 2.776734 3.141710 4.100309 4.394129 21 H 3.126748 3.169774 3.873481 4.739279 4.731415 22 C 3.866725 3.000593 3.182376 4.463251 5.123866 23 H 4.518492 3.662394 4.034295 5.416331 6.062856 6 7 8 9 10 6 C 0.000000 7 H 3.472872 0.000000 8 H 3.898118 2.507305 0.000000 9 H 2.138408 5.024295 4.320546 0.000000 10 H 1.091399 4.326933 4.981672 2.534625 0.000000 11 O 3.563666 4.496054 2.594689 2.588359 4.494323 12 O 2.358513 2.613266 4.485620 4.491099 2.558752 13 C 3.469887 3.380765 3.497385 4.231111 4.244826 14 H 2.590461 3.578674 3.759816 3.352031 3.260531 15 H 4.338240 4.459821 4.378727 4.796878 5.007379 16 C 3.891500 3.088682 2.266423 4.330316 4.884347 17 H 4.380546 4.042293 2.573970 4.276576 5.368690 18 C 4.905541 2.947450 2.632340 5.665665 5.884337 19 H 5.755297 3.498023 2.774080 6.377973 6.778591 20 C 4.017424 2.858287 3.886886 5.318776 4.712798 21 H 4.069078 3.180509 4.697615 5.642877 4.550456 22 C 4.898811 2.720562 3.544436 6.099347 5.732451 23 H 5.719714 3.082925 4.248628 7.075148 6.505245 11 12 13 14 15 11 O 0.000000 12 O 5.351054 0.000000 13 C 3.869831 3.880392 0.000000 14 H 3.629307 3.417426 1.103308 0.000000 15 H 4.425995 4.859991 1.114739 1.759581 0.000000 16 C 3.042818 4.480949 1.542929 2.248246 2.183210 17 H 2.587689 5.379223 2.266088 2.791395 2.526977 18 C 4.261832 4.864009 2.364555 3.314753 2.902180 19 H 4.618769 5.723213 3.404755 4.332260 3.847080 20 C 5.004258 3.483911 1.492013 2.201231 2.155027 21 H 5.755449 3.080532 2.267996 2.595860 2.829802 22 C 5.221950 4.267203 2.357546 3.280079 2.936466 23 H 6.188756 4.706818 3.402328 4.281696 3.918108 16 17 18 19 20 16 C 0.000000 17 H 1.097198 0.000000 18 C 1.445451 2.212555 0.000000 19 H 2.242579 2.665823 1.078836 0.000000 20 C 2.346403 3.350786 2.274025 3.311097 0.000000 21 H 3.354683 4.350105 3.309287 4.312183 1.079787 22 C 2.329371 3.319220 1.408467 2.215927 1.384856 23 H 3.361694 4.320913 2.211873 2.652759 2.201435 21 22 23 21 H 0.000000 22 C 2.208148 0.000000 23 H 2.672599 1.080740 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897176 -1.587297 -0.358712 2 6 0 0.096336 -0.638225 -1.071628 3 6 0 0.161376 0.757145 -0.872224 4 6 0 1.414891 1.276575 -0.161486 5 6 0 2.286995 0.282481 0.519159 6 6 0 2.054609 -1.028657 0.442040 7 1 0 -0.645169 -1.051037 -1.742346 8 1 0 -0.074002 1.390326 -1.751783 9 1 0 3.126596 0.711803 1.070078 10 1 0 2.678587 -1.779016 0.930676 11 8 0 1.664849 2.463364 -0.152596 12 8 0 0.717581 -2.799166 -0.358107 13 6 0 -1.059782 0.181260 1.378409 14 1 0 -0.053140 -0.161077 1.672969 15 1 0 -1.505897 0.600304 2.310088 16 6 0 -1.094320 1.251133 0.267190 17 1 0 -0.819301 2.275693 0.547342 18 6 0 -2.325126 0.994616 -0.446002 19 1 0 -2.770886 1.665975 -1.163264 20 6 0 -1.943949 -0.870795 0.797435 21 1 0 -1.867902 -1.914414 1.063923 22 6 0 -2.752348 -0.321624 -0.183753 23 1 0 -3.543472 -0.831817 -0.714625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359916 0.9027062 0.6074513 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.8444909577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000576 0.002968 0.007146 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.548058304464E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 1.0013 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 0.006759237 -0.005159868 0.002361597 2 6 -0.012804634 -0.002292813 0.004881650 3 6 0.006312152 0.003245461 -0.000097199 4 6 -0.001211763 0.002401898 -0.001218539 5 6 0.000593198 0.000061671 0.000233925 6 6 0.000025867 -0.000698236 -0.000827728 7 1 0.001056142 -0.000247591 -0.004817498 8 1 -0.001334568 -0.000243245 0.000700107 9 1 0.000139028 -0.000053380 0.000151392 10 1 0.000182437 -0.000045763 -0.000144075 11 8 0.000419569 -0.000563644 -0.000012009 12 8 -0.000589895 0.002922474 0.000096344 13 6 -0.001765923 0.005333895 0.006337818 14 1 -0.000592688 -0.000348426 -0.000297703 15 1 0.000711226 0.000121258 -0.000053962 16 6 -0.004518962 0.000252696 0.000576217 17 1 -0.000157359 -0.000373196 -0.001211839 18 6 0.004510985 0.004526356 -0.002071833 19 1 -0.000177525 0.000447327 0.000934844 20 6 0.011675214 -0.006909176 -0.008985992 21 1 -0.003146075 -0.000229745 0.003797728 22 6 -0.005661389 -0.002341945 -0.001213379 23 1 -0.000424274 0.000193992 0.000880133 ------------------------------------------------------------------- Cartesian Forces: Max 0.012804634 RMS 0.003486019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005859886 RMS 0.001506958 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05441 0.00032 0.00370 0.00760 0.00842 Eigenvalues --- 0.01117 0.01336 0.01623 0.01826 0.02158 Eigenvalues --- 0.02275 0.02388 0.02727 0.03011 0.03424 Eigenvalues --- 0.03616 0.03670 0.03840 0.04181 0.04586 Eigenvalues --- 0.04637 0.05416 0.05967 0.06517 0.06742 Eigenvalues --- 0.07032 0.09129 0.09664 0.10330 0.10467 Eigenvalues --- 0.11598 0.12298 0.13301 0.14308 0.15528 Eigenvalues --- 0.16377 0.16939 0.17277 0.20951 0.22510 Eigenvalues --- 0.24453 0.25366 0.25945 0.26034 0.26174 Eigenvalues --- 0.26354 0.26624 0.27348 0.27583 0.28540 Eigenvalues --- 0.32175 0.32605 0.34224 0.35787 0.36818 Eigenvalues --- 0.37490 0.38949 0.44286 0.52762 0.66706 Eigenvalues --- 0.68701 0.82294 0.83809 Eigenvectors required to have negative eigenvalues: R8 D44 D52 D54 R4 1 0.37226 -0.24648 0.22441 0.22353 -0.21485 D63 A29 D53 D46 D4 1 -0.20335 -0.20177 0.19489 -0.16715 0.16302 RFO step: Lambda0=1.901611618D-03 Lambda=-3.03196238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07138680 RMS(Int)= 0.00263190 Iteration 2 RMS(Cart)= 0.00366199 RMS(Int)= 0.00072458 Iteration 3 RMS(Cart)= 0.00001009 RMS(Int)= 0.00072455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70589 0.00586 0.00000 0.02318 0.02275 2.72865 R2 2.86151 -0.00027 0.00000 -0.00107 -0.00169 2.85981 R3 2.31511 -0.00294 0.00000 -0.00747 -0.00747 2.30765 R4 2.66649 0.00334 0.00000 -0.02530 -0.02519 2.64130 R5 2.04414 0.00245 0.00000 0.00917 0.00917 2.05331 R6 2.89459 0.00001 0.00000 -0.02213 -0.02151 2.87308 R7 2.09576 -0.00027 0.00000 -0.00525 -0.00525 2.09051 R8 3.33742 -0.00107 0.00000 0.18407 0.18407 3.52149 R9 2.81059 0.00146 0.00000 0.00792 0.00837 2.81896 R10 2.29197 -0.00055 0.00000 -0.00027 -0.00027 2.29171 R11 2.52052 0.00119 0.00000 0.00182 0.00166 2.52219 R12 2.06383 0.00014 0.00000 0.00038 0.00038 2.06421 R13 2.06245 0.00008 0.00000 0.00164 0.00164 2.06409 R14 2.08495 -0.00060 0.00000 0.00311 0.00311 2.08806 R15 2.10655 -0.00034 0.00000 -0.00821 -0.00821 2.09835 R16 2.91571 0.00079 0.00000 -0.01738 -0.01739 2.89832 R17 2.81950 0.00475 0.00000 0.01846 0.01844 2.83794 R18 2.07340 -0.00066 0.00000 -0.01064 -0.01064 2.06276 R19 2.73151 -0.00256 0.00000 -0.04543 -0.04541 2.68610 R20 2.03871 -0.00030 0.00000 0.00139 0.00139 2.04010 R21 2.66162 0.00404 0.00000 0.02679 0.02681 2.68843 R22 2.04050 0.00044 0.00000 0.00156 0.00156 2.04206 R23 2.61700 0.00409 0.00000 -0.00970 -0.00971 2.60729 R24 2.04230 -0.00028 0.00000 -0.00335 -0.00335 2.03895 A1 2.03338 -0.00040 0.00000 -0.01207 -0.01519 2.01819 A2 2.18206 -0.00014 0.00000 0.00140 0.00296 2.18502 A3 2.06773 0.00054 0.00000 0.01068 0.01224 2.07997 A4 2.16434 -0.00156 0.00000 -0.01970 -0.02222 2.14213 A5 2.02545 0.00132 0.00000 0.00732 0.00819 2.03364 A6 2.09048 0.00044 0.00000 0.00950 0.01041 2.10090 A7 2.02487 0.00121 0.00000 0.03240 0.03093 2.05580 A8 2.02944 0.00050 0.00000 0.02337 0.02076 2.05020 A9 1.91240 -0.00422 0.00000 -0.01308 -0.01316 1.89924 A10 1.92631 -0.00072 0.00000 0.01646 0.01550 1.94181 A11 1.75956 0.00350 0.00000 0.01202 0.01263 1.77219 A12 1.77325 -0.00028 0.00000 -0.09311 -0.09315 1.68010 A13 2.05505 -0.00044 0.00000 -0.01005 -0.01109 2.04396 A14 2.09888 0.00063 0.00000 0.01064 0.01093 2.10981 A15 2.12919 -0.00019 0.00000 -0.00023 0.00007 2.12926 A16 2.12752 0.00082 0.00000 -0.00041 -0.00223 2.12529 A17 2.00302 -0.00026 0.00000 0.00133 0.00217 2.00518 A18 2.15260 -0.00056 0.00000 -0.00110 -0.00027 2.15233 A19 2.12516 0.00065 0.00000 0.00674 0.00387 2.12903 A20 2.00437 -0.00033 0.00000 -0.00393 -0.00254 2.00183 A21 2.15357 -0.00032 0.00000 -0.00263 -0.00125 2.15232 A22 1.83241 -0.00025 0.00000 -0.00632 -0.00612 1.82629 A23 2.01291 0.00070 0.00000 -0.00001 -0.00015 2.01276 A24 2.01070 -0.00137 0.00000 -0.04081 -0.04049 1.97021 A25 1.90955 -0.00009 0.00000 0.01238 0.01223 1.92178 A26 1.93195 0.00185 0.00000 0.03273 0.03272 1.96467 A27 1.76729 -0.00069 0.00000 0.00657 0.00556 1.77285 A28 1.82842 -0.00139 0.00000 -0.02373 -0.02335 1.80507 A29 1.82111 0.00217 0.00000 -0.02450 -0.02421 1.79690 A30 1.81055 -0.00219 0.00000 -0.03561 -0.03538 1.77516 A31 2.04653 -0.00034 0.00000 0.03059 0.02978 2.07632 A32 1.82488 0.00195 0.00000 0.02374 0.02239 1.84727 A33 2.10033 -0.00070 0.00000 0.01222 0.01050 2.11083 A34 2.17661 -0.00041 0.00000 0.00154 0.00171 2.17832 A35 1.90949 0.00049 0.00000 0.01269 0.01220 1.92169 A36 2.18954 -0.00003 0.00000 -0.01248 -0.01227 2.17727 A37 2.14560 0.00048 0.00000 -0.01505 -0.01476 2.13084 A38 1.92005 -0.00122 0.00000 0.00476 0.00414 1.92419 A39 2.21335 0.00101 0.00000 0.01029 0.01061 2.22396 A40 1.90228 -0.00093 0.00000 -0.00839 -0.00895 1.89333 A41 2.17943 0.00071 0.00000 -0.00222 -0.00200 2.17742 A42 2.19955 0.00019 0.00000 0.01157 0.01180 2.21135 D1 -0.21738 0.00065 0.00000 -0.13931 -0.13876 -0.35614 D2 3.00653 -0.00216 0.00000 -0.09915 -0.09882 2.90772 D3 2.93135 0.00101 0.00000 -0.14173 -0.14144 2.78990 D4 -0.12793 -0.00180 0.00000 -0.10157 -0.10150 -0.22943 D5 0.04144 0.00041 0.00000 0.15943 0.15937 0.20080 D6 -3.08676 0.00024 0.00000 0.14446 0.14437 -2.94239 D7 -3.10680 0.00007 0.00000 0.16165 0.16185 -2.94495 D8 0.04818 -0.00010 0.00000 0.14668 0.14685 0.19504 D9 0.31075 -0.00122 0.00000 0.02864 0.02831 0.33906 D10 2.61975 -0.00045 0.00000 0.11647 0.11703 2.73678 D11 -1.66628 -0.00347 0.00000 0.00306 0.00277 -1.66351 D12 -2.91606 0.00172 0.00000 -0.01309 -0.01330 -2.92936 D13 -0.60705 0.00249 0.00000 0.07474 0.07542 -0.53163 D14 1.39010 -0.00053 0.00000 -0.03867 -0.03884 1.35126 D15 -0.23507 0.00105 0.00000 0.07710 0.07704 -0.15803 D16 2.91934 0.00082 0.00000 0.04573 0.04554 2.96488 D17 -2.59075 -0.00017 0.00000 -0.00833 -0.00829 -2.59904 D18 0.56366 -0.00040 0.00000 -0.03970 -0.03979 0.52388 D19 1.82815 -0.00119 0.00000 0.08466 0.08497 1.91312 D20 -1.30063 -0.00142 0.00000 0.05329 0.05347 -1.24715 D21 0.74744 0.00143 0.00000 0.02446 0.02331 0.77076 D22 2.90808 0.00142 0.00000 0.03594 0.03484 2.94292 D23 -1.16177 0.00059 0.00000 0.01989 0.01901 -1.14276 D24 -1.39602 0.00005 0.00000 -0.01358 -0.01330 -1.40932 D25 0.76461 0.00005 0.00000 -0.00209 -0.00178 0.76284 D26 2.97795 -0.00078 0.00000 -0.01815 -0.01761 2.96034 D27 2.90379 -0.00018 0.00000 -0.00700 -0.00643 2.89736 D28 -1.21876 -0.00018 0.00000 0.00449 0.00509 -1.21367 D29 0.99458 -0.00101 0.00000 -0.01157 -0.01074 0.98384 D30 0.08360 -0.00056 0.00000 -0.06554 -0.06552 0.01808 D31 -3.06841 -0.00041 0.00000 -0.08414 -0.08411 3.13067 D32 -3.07105 -0.00033 0.00000 -0.03351 -0.03356 -3.10461 D33 0.06013 -0.00017 0.00000 -0.05211 -0.05215 0.00798 D34 0.01372 -0.00023 0.00000 -0.05788 -0.05787 -0.04415 D35 3.14075 -0.00004 0.00000 -0.04161 -0.04156 3.09919 D36 -3.11656 -0.00040 0.00000 -0.03768 -0.03770 3.12893 D37 0.01048 -0.00021 0.00000 -0.02141 -0.02139 -0.01092 D38 0.69327 0.00146 0.00000 -0.08452 -0.08464 0.60863 D39 -1.31528 -0.00009 0.00000 -0.05389 -0.05352 -1.36880 D40 2.59204 -0.00074 0.00000 -0.12349 -0.12403 2.46801 D41 2.75356 0.00154 0.00000 -0.08367 -0.08371 2.66984 D42 0.74501 -0.00002 0.00000 -0.05304 -0.05260 0.69241 D43 -1.63085 -0.00066 0.00000 -0.12265 -0.12310 -1.75396 D44 -1.48968 0.00326 0.00000 -0.03834 -0.03828 -1.52796 D45 2.78496 0.00170 0.00000 -0.00770 -0.00717 2.77779 D46 0.40910 0.00106 0.00000 -0.07731 -0.07768 0.33142 D47 0.51322 0.00201 0.00000 0.08299 0.08281 0.59603 D48 -2.53620 -0.00097 0.00000 0.08238 0.08217 -2.45403 D49 -1.56205 0.00190 0.00000 0.09503 0.09517 -1.46687 D50 1.67172 -0.00108 0.00000 0.09441 0.09453 1.76625 D51 2.69765 0.00160 0.00000 0.06422 0.06401 2.76166 D52 -0.35177 -0.00138 0.00000 0.06361 0.06337 -0.28840 D53 -1.44989 -0.00196 0.00000 0.02564 0.02557 -1.42432 D54 1.56589 -0.00154 0.00000 0.03923 0.03928 1.60516 D55 2.92146 -0.00033 0.00000 0.05609 0.05642 2.97788 D56 -0.34595 0.00009 0.00000 0.06968 0.07013 -0.27582 D57 0.57488 -0.00125 0.00000 -0.02649 -0.02649 0.54839 D58 -2.69253 -0.00083 0.00000 -0.01290 -0.01278 -2.70531 D59 0.12929 -0.00167 0.00000 -0.03496 -0.03471 0.09458 D60 -2.94886 -0.00107 0.00000 -0.05116 -0.05106 -2.99992 D61 -3.13927 -0.00128 0.00000 -0.01997 -0.01977 3.12414 D62 0.06576 -0.00068 0.00000 -0.03617 -0.03612 0.02964 D63 0.15688 0.00203 0.00000 -0.02085 -0.02108 0.13581 D64 -3.04906 0.00144 0.00000 -0.00506 -0.00498 -3.05404 D65 -2.88806 -0.00106 0.00000 -0.01980 -0.02006 -2.90812 D66 0.18918 -0.00164 0.00000 -0.00401 -0.00396 0.18522 Item Value Threshold Converged? Maximum Force 0.005860 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.319592 0.001800 NO RMS Displacement 0.072052 0.001200 NO Predicted change in Energy=-1.080479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045690 0.373608 -0.019911 2 6 0 -0.888629 1.155169 -0.795260 3 6 0 -1.064385 2.528859 -0.606332 4 6 0 0.039248 3.293114 0.107406 5 6 0 1.127780 2.488323 0.734041 6 6 0 1.149908 1.156025 0.657400 7 1 0 -1.544396 0.604226 -1.463885 8 1 0 -1.473478 3.112100 -1.452657 9 1 0 1.906751 3.073977 1.227406 10 1 0 1.953688 0.544397 1.073210 11 8 0 0.034898 4.505329 0.142080 12 8 0 0.005849 -0.839288 0.116141 13 6 0 -2.279140 1.761007 1.649025 14 1 0 -1.221883 1.569365 1.906708 15 1 0 -2.740828 2.107423 2.597614 16 6 0 -2.507006 2.797948 0.542162 17 1 0 -2.429831 3.858758 0.787608 18 6 0 -3.590206 2.304480 -0.234761 19 1 0 -4.098909 2.861686 -1.006913 20 6 0 -2.969143 0.555092 1.078948 21 1 0 -2.734128 -0.448159 1.404493 22 6 0 -3.807776 0.927403 0.048560 23 1 0 -4.485141 0.287124 -0.494940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443937 0.000000 3 C 2.494245 1.397715 0.000000 4 C 2.922287 2.499313 1.520366 0.000000 5 C 2.492265 2.860414 2.569792 1.491731 0.000000 6 C 1.513348 2.503168 2.895649 2.470467 1.334684 7 H 2.160236 1.086567 2.161022 3.493851 3.939699 8 H 3.443831 2.145646 1.106252 2.180574 3.455038 9 H 3.508752 3.948057 3.533752 2.188605 1.092335 10 H 2.205570 3.455863 3.983430 3.486158 2.139160 11 O 4.134909 3.599316 2.382221 1.212719 2.369202 12 O 1.221153 2.368249 3.607184 4.132546 3.565603 13 C 3.180418 2.876646 2.674297 3.177871 3.601846 14 H 2.597775 2.753770 2.694588 2.792713 2.782185 15 H 4.197884 3.981083 3.640514 3.916097 4.310930 16 C 3.565053 2.665814 1.863492 2.630135 3.652993 17 H 4.350467 3.491442 2.361387 2.622781 3.812816 18 C 4.122397 2.988911 2.562846 3.777222 4.819934 19 H 4.933802 3.641826 3.078892 4.307224 5.521649 20 C 3.213976 2.863788 3.219321 4.182232 4.543250 21 H 3.229801 3.288684 3.961577 4.834374 4.897630 22 C 3.893658 3.047183 3.243414 4.516596 5.221692 23 H 4.556485 3.711952 4.091375 5.465243 6.153093 6 7 8 9 10 6 C 0.000000 7 H 3.473270 0.000000 8 H 3.893677 2.508901 0.000000 9 H 2.139219 5.025250 4.313947 0.000000 10 H 1.092268 4.321692 4.971777 2.534710 0.000000 11 O 3.567441 4.504652 2.599898 2.594327 4.498637 12 O 2.362860 2.642627 4.501445 4.490210 2.573838 13 C 3.620455 3.401206 3.477784 4.407192 4.441681 14 H 2.712381 3.520854 3.705222 3.537465 3.439408 15 H 4.450552 4.492976 4.361221 4.940818 5.177387 16 C 4.010263 3.124622 2.268518 4.475154 5.025763 17 H 4.487344 4.055268 2.547725 4.428911 5.502890 18 C 4.958182 2.930349 2.572170 5.739912 5.961831 19 H 5.764486 3.439547 2.674750 6.411334 6.806664 20 C 4.183945 2.915188 3.896708 5.490097 4.922845 21 H 4.268172 3.278807 4.735821 5.828771 4.803180 22 C 5.000158 2.741317 3.532068 6.217176 5.864389 23 H 5.816927 3.112457 4.238848 7.182570 6.632028 11 12 13 14 15 11 O 0.000000 12 O 5.344759 0.000000 13 C 3.893194 3.785821 0.000000 14 H 3.648739 3.242694 1.104952 0.000000 15 H 4.414097 4.731284 1.110397 1.753297 0.000000 16 C 3.088121 4.441331 1.533727 2.241193 2.180913 17 H 2.628622 5.334327 2.272732 2.820079 2.537718 18 C 4.257596 4.789365 2.358581 3.276467 2.963549 19 H 4.594574 5.639813 3.402509 4.293782 3.925037 20 C 5.050381 3.423721 1.501773 2.183313 2.183623 21 H 5.813625 3.052918 2.268750 2.570897 2.820387 22 C 5.251328 4.203510 2.364976 3.248334 3.004747 23 H 6.215287 4.670247 3.411064 4.249812 3.989988 16 17 18 19 20 16 C 0.000000 17 H 1.091567 0.000000 18 C 1.421422 2.192599 0.000000 19 H 2.222128 2.645805 1.079573 0.000000 20 C 2.352045 3.360052 2.274183 3.308710 0.000000 21 H 3.366365 4.361500 3.316179 4.316547 1.080613 22 C 2.331220 3.322314 1.422655 2.222663 1.379718 23 H 3.360481 4.315762 2.222234 2.653236 2.201631 21 22 23 21 H 0.000000 22 C 2.209852 0.000000 23 H 2.685988 1.078968 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872080 -1.602775 -0.348919 2 6 0 0.119630 -0.620905 -1.093704 3 6 0 0.231990 0.752806 -0.861542 4 6 0 1.469989 1.249455 -0.132013 5 6 0 2.368487 0.217641 0.462396 6 6 0 2.114405 -1.087343 0.344754 7 1 0 -0.636047 -1.003019 -1.774564 8 1 0 -0.047657 1.434334 -1.686836 9 1 0 3.251861 0.613717 0.968330 10 1 0 2.774263 -1.864750 0.736258 11 8 0 1.716607 2.434655 -0.060120 12 8 0 0.582110 -2.784861 -0.249897 13 6 0 -1.115075 0.182393 1.377188 14 1 0 -0.120333 -0.231787 1.621854 15 1 0 -1.494951 0.586855 2.339002 16 6 0 -1.123559 1.278276 0.304207 17 1 0 -0.828487 2.291939 0.581581 18 6 0 -2.285536 1.044177 -0.480298 19 1 0 -2.668015 1.718521 -1.231596 20 6 0 -2.039781 -0.836211 0.774951 21 1 0 -2.017435 -1.876093 1.067985 22 6 0 -2.783346 -0.266317 -0.237943 23 1 0 -3.578625 -0.735251 -0.796336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1477410 0.8793064 0.5962304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 431.2669275107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.003848 0.003417 0.012392 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.534531569490E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0013 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 0.005839080 -0.003567810 0.001342099 2 6 -0.010659141 0.006905078 0.004786188 3 6 0.012083973 -0.006828661 -0.015137937 4 6 -0.001421994 0.001387908 0.003072561 5 6 0.000242324 -0.001050015 -0.001430601 6 6 0.000001956 0.000025529 0.000982437 7 1 0.002232599 0.000342792 -0.002260499 8 1 -0.000546606 0.000097422 0.000389307 9 1 -0.000122195 -0.000086710 0.000046721 10 1 -0.000372435 0.000229299 0.000483877 11 8 0.000207778 -0.001361371 0.000178717 12 8 0.000040844 0.002991337 -0.000867792 13 6 0.001865744 0.000456178 0.001561287 14 1 -0.000262266 0.001238965 0.000250925 15 1 -0.001454152 -0.000848322 -0.000484611 16 6 -0.015442197 -0.000082656 0.007537417 17 1 0.004138726 -0.000369800 -0.001756840 18 6 0.002955408 0.007620498 -0.000808752 19 1 -0.000758186 -0.000109221 0.001054704 20 6 0.002939023 -0.003040073 -0.006773579 21 1 -0.003591295 0.000992083 0.002656533 22 6 0.001642804 -0.005122616 0.004818367 23 1 0.000440210 0.000180164 0.000359472 ------------------------------------------------------------------- Cartesian Forces: Max 0.015442197 RMS 0.004218359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011144764 RMS 0.001635896 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06333 -0.00125 0.00400 0.00749 0.00860 Eigenvalues --- 0.01155 0.01435 0.01726 0.01840 0.02165 Eigenvalues --- 0.02317 0.02405 0.02726 0.02992 0.03424 Eigenvalues --- 0.03605 0.03735 0.03852 0.04234 0.04594 Eigenvalues --- 0.04625 0.05419 0.05967 0.06514 0.06735 Eigenvalues --- 0.06768 0.09122 0.09654 0.10316 0.10467 Eigenvalues --- 0.11524 0.12420 0.13205 0.14167 0.15498 Eigenvalues --- 0.16319 0.16939 0.17209 0.20864 0.22459 Eigenvalues --- 0.24441 0.25353 0.25881 0.26026 0.26170 Eigenvalues --- 0.26353 0.26620 0.27335 0.27564 0.28525 Eigenvalues --- 0.32128 0.32524 0.34188 0.35692 0.36606 Eigenvalues --- 0.37352 0.38922 0.44240 0.52654 0.66609 Eigenvalues --- 0.68620 0.82246 0.83804 Eigenvectors required to have negative eigenvalues: R8 D44 R4 D52 D54 1 -0.44281 0.23621 0.22520 -0.22174 -0.21300 A29 D63 D53 D46 D10 1 0.20211 0.19121 -0.18387 0.17132 -0.16067 RFO step: Lambda0=1.058355767D-03 Lambda=-7.32039513D-03. 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)= 0.08742739 RMS(Int)= 0.00392329 Iteration 2 RMS(Cart)= 0.00511134 RMS(Int)= 0.00145488 Iteration 3 RMS(Cart)= 0.00001597 RMS(Int)= 0.00145484 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72865 0.00483 0.00000 0.04825 0.04881 2.77746 R2 2.85981 -0.00081 0.00000 -0.01228 -0.01273 2.84708 R3 2.30765 -0.00307 0.00000 -0.00993 -0.00993 2.29771 R4 2.64130 -0.00633 0.00000 -0.00149 -0.00077 2.64053 R5 2.05331 -0.00013 0.00000 0.00414 0.00414 2.05746 R6 2.87308 0.00085 0.00000 -0.01717 -0.01688 2.85620 R7 2.09051 -0.00004 0.00000 -0.02240 -0.02240 2.06812 R8 3.52149 0.01114 0.00000 0.21230 0.21230 3.73379 R9 2.81896 -0.00002 0.00000 0.00640 0.00599 2.82495 R10 2.29171 -0.00136 0.00000 0.00166 0.00166 2.29337 R11 2.52219 -0.00141 0.00000 -0.00517 -0.00591 2.51628 R12 2.06421 -0.00011 0.00000 0.00193 0.00193 2.06615 R13 2.06409 -0.00022 0.00000 -0.00020 -0.00020 2.06388 R14 2.08806 -0.00041 0.00000 0.00075 0.00075 2.08880 R15 2.09835 -0.00007 0.00000 -0.00934 -0.00934 2.08901 R16 2.89832 0.00132 0.00000 -0.00572 -0.00492 2.89340 R17 2.83794 0.00098 0.00000 0.01978 0.02002 2.85796 R18 2.06276 -0.00046 0.00000 -0.01769 -0.01769 2.04507 R19 2.68610 -0.00361 0.00000 -0.01425 -0.01402 2.67208 R20 2.04010 -0.00045 0.00000 -0.00345 -0.00345 2.03664 R21 2.68843 0.00545 0.00000 -0.00771 -0.00840 2.68002 R22 2.04206 -0.00090 0.00000 -0.00273 -0.00273 2.03933 R23 2.60729 -0.00370 0.00000 0.01936 0.01867 2.62596 R24 2.03895 -0.00056 0.00000 -0.00398 -0.00398 2.03497 A1 2.01819 0.00087 0.00000 0.00669 0.00550 2.02368 A2 2.18502 -0.00084 0.00000 -0.02159 -0.02135 2.16367 A3 2.07997 -0.00003 0.00000 0.01505 0.01523 2.09520 A4 2.14213 -0.00060 0.00000 -0.00556 -0.00839 2.13374 A5 2.03364 0.00011 0.00000 -0.00673 -0.00908 2.02456 A6 2.10090 0.00070 0.00000 0.02633 0.02396 2.12485 A7 2.05580 0.00068 0.00000 0.00702 -0.00017 2.05564 A8 2.05020 -0.00024 0.00000 0.05568 0.05395 2.10415 A9 1.89924 0.00134 0.00000 -0.05536 -0.05654 1.84270 A10 1.94181 0.00057 0.00000 0.04002 0.03704 1.97885 A11 1.77219 -0.00342 0.00000 -0.07924 -0.07958 1.69261 A12 1.68010 0.00052 0.00000 -0.00704 -0.00478 1.67532 A13 2.04396 0.00042 0.00000 0.01999 0.01810 2.06206 A14 2.10981 0.00012 0.00000 0.00148 0.00232 2.11212 A15 2.12926 -0.00054 0.00000 -0.02184 -0.02103 2.10823 A16 2.12529 0.00023 0.00000 0.00199 -0.00095 2.12434 A17 2.00518 -0.00009 0.00000 -0.00494 -0.00366 2.00152 A18 2.15233 -0.00014 0.00000 0.00220 0.00347 2.15580 A19 2.12903 -0.00103 0.00000 -0.01405 -0.01693 2.11210 A20 2.00183 0.00069 0.00000 0.00736 0.00875 2.01058 A21 2.15232 0.00034 0.00000 0.00667 0.00806 2.16038 A22 1.82629 0.00045 0.00000 -0.00224 -0.00143 1.82486 A23 2.01276 -0.00020 0.00000 -0.00931 -0.01065 2.00211 A24 1.97021 -0.00004 0.00000 -0.02769 -0.02920 1.94101 A25 1.92178 -0.00063 0.00000 0.02462 0.02355 1.94532 A26 1.96467 -0.00071 0.00000 0.03306 0.03230 1.99697 A27 1.77285 0.00103 0.00000 -0.01527 -0.01267 1.76018 A28 1.80507 0.00105 0.00000 -0.09541 -0.09566 1.70941 A29 1.79690 -0.00207 0.00000 0.00834 0.00950 1.80640 A30 1.77516 0.00074 0.00000 -0.04388 -0.04379 1.73137 A31 2.07632 -0.00009 0.00000 0.02445 0.02122 2.09754 A32 1.84727 -0.00010 0.00000 0.01899 0.01575 1.86301 A33 2.11083 0.00059 0.00000 0.04487 0.04284 2.15367 A34 2.17832 0.00083 0.00000 0.01359 0.01280 2.19112 A35 1.92169 -0.00099 0.00000 -0.00692 -0.00547 1.91622 A36 2.17727 0.00023 0.00000 -0.00857 -0.00939 2.16789 A37 2.13084 0.00090 0.00000 0.01785 0.01258 2.14342 A38 1.92419 -0.00129 0.00000 -0.01183 -0.01466 1.90952 A39 2.22396 0.00056 0.00000 0.00891 0.00373 2.22769 A40 1.89333 0.00124 0.00000 0.00484 0.00546 1.89879 A41 2.17742 -0.00040 0.00000 0.00371 0.00334 2.18076 A42 2.21135 -0.00081 0.00000 -0.00786 -0.00822 2.20313 D1 -0.35614 0.00177 0.00000 -0.00705 -0.00683 -0.36297 D2 2.90772 -0.00030 0.00000 -0.13985 -0.13786 2.76986 D3 2.78990 0.00114 0.00000 -0.04947 -0.04967 2.74023 D4 -0.22943 -0.00093 0.00000 -0.18228 -0.18070 -0.41013 D5 0.20080 -0.00086 0.00000 0.12569 0.12517 0.32597 D6 -2.94239 -0.00090 0.00000 0.11100 0.11029 -2.83210 D7 -2.94495 -0.00027 0.00000 0.16530 0.16612 -2.77884 D8 0.19504 -0.00031 0.00000 0.15061 0.15124 0.34627 D9 0.33906 -0.00216 0.00000 -0.15063 -0.15043 0.18863 D10 2.73678 -0.00057 0.00000 0.00373 0.00513 2.74192 D11 -1.66351 0.00084 0.00000 -0.01207 -0.01232 -1.67582 D12 -2.92936 -0.00006 0.00000 -0.01521 -0.01434 -2.94370 D13 -0.53163 0.00154 0.00000 0.13915 0.14122 -0.39041 D14 1.35126 0.00294 0.00000 0.12335 0.12377 1.47503 D15 -0.15803 0.00087 0.00000 0.19089 0.19163 0.03359 D16 2.96488 0.00062 0.00000 0.16822 0.16830 3.13318 D17 -2.59904 -0.00031 0.00000 0.03815 0.03861 -2.56042 D18 0.52388 -0.00056 0.00000 0.01548 0.01529 0.53916 D19 1.91312 0.00045 0.00000 0.06920 0.07061 1.98373 D20 -1.24715 0.00020 0.00000 0.04653 0.04728 -1.19987 D21 0.77076 0.00021 0.00000 -0.02154 -0.01887 0.75189 D22 2.94292 -0.00035 0.00000 -0.03268 -0.03126 2.91166 D23 -1.14276 -0.00024 0.00000 0.00158 0.00103 -1.14173 D24 -1.40932 0.00068 0.00000 0.04147 0.04171 -1.36762 D25 0.76284 0.00012 0.00000 0.03032 0.02931 0.79215 D26 2.96034 0.00023 0.00000 0.06459 0.06160 3.02194 D27 2.89736 0.00065 0.00000 0.01810 0.01967 2.91703 D28 -1.21367 0.00009 0.00000 0.00696 0.00727 -1.20639 D29 0.98384 0.00020 0.00000 0.04122 0.03956 1.02340 D30 0.01808 -0.00024 0.00000 -0.08432 -0.08420 -0.06612 D31 3.13067 -0.00015 0.00000 -0.11259 -0.11272 3.01795 D32 -3.10461 0.00001 0.00000 -0.06165 -0.06119 3.11738 D33 0.00798 0.00009 0.00000 -0.08993 -0.08971 -0.08174 D34 -0.04415 -0.00004 0.00000 -0.07514 -0.07558 -0.11973 D35 3.09919 0.00000 0.00000 -0.05916 -0.05938 3.03980 D36 3.12893 -0.00014 0.00000 -0.04433 -0.04437 3.08457 D37 -0.01092 -0.00010 0.00000 -0.02835 -0.02817 -0.03908 D38 0.60863 -0.00009 0.00000 0.05137 0.05170 0.66033 D39 -1.36880 0.00180 0.00000 0.09609 0.09673 -1.27207 D40 2.46801 0.00107 0.00000 -0.02520 -0.02475 2.44327 D41 2.66984 -0.00010 0.00000 0.06028 0.05988 2.72973 D42 0.69241 0.00179 0.00000 0.10500 0.10491 0.79732 D43 -1.75396 0.00106 0.00000 -0.01629 -0.01657 -1.77052 D44 -1.52796 -0.00064 0.00000 0.10110 0.10109 -1.42688 D45 2.77779 0.00124 0.00000 0.14582 0.14611 2.92391 D46 0.33142 0.00051 0.00000 0.02453 0.02464 0.35606 D47 0.59603 0.00132 0.00000 0.15644 0.15597 0.75200 D48 -2.45403 -0.00051 0.00000 -0.00622 -0.00694 -2.46097 D49 -1.46687 0.00126 0.00000 0.15545 0.15619 -1.31069 D50 1.76625 -0.00057 0.00000 -0.00721 -0.00673 1.75952 D51 2.76166 0.00172 0.00000 0.12053 0.12093 2.88259 D52 -0.28840 -0.00011 0.00000 -0.04213 -0.04198 -0.33038 D53 -1.42432 0.00070 0.00000 -0.09150 -0.09142 -1.51574 D54 1.60516 0.00132 0.00000 -0.11026 -0.11036 1.49481 D55 2.97788 -0.00067 0.00000 0.02208 0.02262 3.00050 D56 -0.27582 -0.00005 0.00000 0.00333 0.00368 -0.27214 D57 0.54839 -0.00107 0.00000 -0.09190 -0.09268 0.45572 D58 -2.70531 -0.00046 0.00000 -0.11065 -0.11161 -2.81693 D59 0.09458 0.00013 0.00000 -0.03618 -0.03640 0.05817 D60 -2.99992 -0.00056 0.00000 -0.05120 -0.05124 -3.05116 D61 3.12414 0.00079 0.00000 -0.05318 -0.05331 3.07083 D62 0.02964 0.00011 0.00000 -0.06820 -0.06814 -0.03850 D63 0.13581 0.00002 0.00000 0.05042 0.05045 0.18626 D64 -3.05404 0.00074 0.00000 0.06622 0.06593 -2.98811 D65 -2.90812 -0.00195 0.00000 -0.12364 -0.12298 -3.03110 D66 0.18522 -0.00123 0.00000 -0.10784 -0.10751 0.07771 Item Value Threshold Converged? Maximum Force 0.011145 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.405444 0.001800 NO RMS Displacement 0.088224 0.001200 NO Predicted change in Energy=-5.252199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021302 0.356822 0.074073 2 6 0 -0.957377 1.131562 -0.752825 3 6 0 -1.059844 2.521983 -0.659566 4 6 0 -0.006655 3.253878 0.140159 5 6 0 1.102219 2.454043 0.744629 6 6 0 1.136160 1.125866 0.656079 7 1 0 -1.563736 0.558094 -1.452010 8 1 0 -1.456247 3.107949 -1.494562 9 1 0 1.895267 3.048846 1.205841 10 1 0 1.972475 0.515284 1.003325 11 8 0 -0.033997 4.461966 0.252393 12 8 0 -0.158372 -0.823756 0.330693 13 6 0 -2.233632 1.800907 1.617837 14 1 0 -1.153900 1.678306 1.820171 15 1 0 -2.673845 2.050874 2.600567 16 6 0 -2.571499 2.861612 0.566603 17 1 0 -2.473313 3.912995 0.803496 18 6 0 -3.622720 2.335762 -0.219410 19 1 0 -4.176844 2.877955 -0.968081 20 6 0 -2.812930 0.563235 0.969885 21 1 0 -2.572435 -0.436049 1.298815 22 6 0 -3.731111 0.938300 -0.003385 23 1 0 -4.397428 0.281531 -0.536585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469768 0.000000 3 C 2.510919 1.397307 0.000000 4 C 2.897847 2.491088 1.511436 0.000000 5 C 2.471898 2.869366 2.578933 1.494899 0.000000 6 C 1.506611 2.523477 2.915904 2.469946 1.331558 7 H 2.179115 1.088759 2.176863 3.496678 3.940452 8 H 3.476835 2.169136 1.094399 2.189732 3.462271 9 H 3.493012 3.955999 3.534120 2.189754 1.093358 10 H 2.205396 3.471008 3.998375 3.487393 2.140807 11 O 4.109035 3.599263 2.376462 1.213599 2.359034 12 O 1.215897 2.373960 3.603780 4.084902 3.536155 13 C 3.059901 2.774326 2.661633 3.042053 3.509556 14 H 2.465351 2.637775 2.621017 2.573138 2.616989 15 H 4.035959 3.877710 3.668162 3.822922 4.226785 16 C 3.608332 2.709124 1.975839 2.629477 3.700542 17 H 4.380728 3.529386 2.464419 2.637964 3.862181 18 C 4.119775 2.972992 2.607058 3.748087 4.823735 19 H 4.970988 3.668950 3.152394 4.331281 5.566111 20 C 2.939093 2.594957 3.092752 3.975322 4.353652 21 H 2.938863 3.045495 3.856571 4.641258 4.707743 22 C 3.755901 2.879689 3.174002 4.387947 5.120359 23 H 4.419168 3.550107 4.021718 5.345252 6.050408 6 7 8 9 10 6 C 0.000000 7 H 3.472152 0.000000 8 H 3.908258 2.552474 0.000000 9 H 2.139237 5.023218 4.304452 0.000000 10 H 1.092160 4.305264 4.971668 2.542816 0.000000 11 O 3.558342 4.526070 2.628310 2.574495 4.490671 12 O 2.362776 2.657554 4.524858 4.469940 2.604990 13 C 3.568775 3.378951 3.464060 4.333001 4.440923 14 H 2.627674 3.482816 3.622533 3.398999 3.434251 15 H 4.376392 4.459161 4.401140 4.880367 5.147573 16 C 4.094820 3.224373 2.356453 4.516157 5.132609 17 H 4.562687 4.143670 2.638862 4.471367 5.599054 18 C 4.987711 2.986440 2.629808 5.743519 6.009612 19 H 5.825438 3.527645 2.780599 6.451796 6.876248 20 C 4.001291 2.725086 3.793370 5.329264 4.785762 21 H 4.075091 3.094000 4.648522 5.666878 4.652802 22 C 4.915322 2.634499 3.479366 6.129662 5.807177 23 H 5.723281 2.990703 4.190096 7.091692 6.557563 11 12 13 14 15 11 O 0.000000 12 O 5.287765 0.000000 13 C 3.712690 3.585011 0.000000 14 H 3.385391 3.077326 1.105347 0.000000 15 H 4.277392 4.443358 1.105454 1.748730 0.000000 16 C 3.016418 4.411436 1.531124 2.231867 2.191981 17 H 2.560342 5.293326 2.276293 2.787169 2.595606 18 C 4.197890 4.720898 2.364553 3.269130 2.988946 19 H 4.600200 5.615835 3.409263 4.283888 3.959586 20 C 4.841216 3.062514 1.512369 2.172268 2.211682 21 H 5.615089 2.629692 2.284850 2.598953 2.808849 22 C 5.113736 3.997614 2.369577 3.242681 3.022615 23 H 6.094101 4.465807 3.410579 4.245675 3.992873 16 17 18 19 20 16 C 0.000000 17 H 1.082204 0.000000 18 C 1.414002 2.203437 0.000000 19 H 2.220959 2.666798 1.077746 0.000000 20 C 2.345945 3.371041 2.282988 3.312689 0.000000 21 H 3.377973 4.378282 3.330322 4.323838 1.079167 22 C 2.317049 3.328952 1.418208 2.211691 1.389599 23 H 3.347814 4.322680 2.218251 2.641262 2.204415 21 22 23 21 H 0.000000 22 C 2.219706 0.000000 23 H 2.685929 1.076860 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850600 -1.584991 -0.331259 2 6 0 0.044722 -0.614977 -1.086143 3 6 0 0.204017 0.764957 -0.934906 4 6 0 1.402015 1.254387 -0.154073 5 6 0 2.365053 0.238347 0.370277 6 6 0 2.150107 -1.068145 0.229124 7 1 0 -0.681587 -1.035151 -1.779920 8 1 0 -0.106937 1.451266 -1.728630 9 1 0 3.270178 0.656268 0.819189 10 1 0 2.871206 -1.836664 0.515844 11 8 0 1.602122 2.440649 0.005801 12 8 0 0.507237 -2.731118 -0.114692 13 6 0 -1.000755 0.166831 1.361844 14 1 0 0.044316 -0.160316 1.512152 15 1 0 -1.351961 0.447664 2.371704 16 6 0 -1.174308 1.318593 0.368032 17 1 0 -0.875389 2.322279 0.640845 18 6 0 -2.331856 1.030524 -0.391244 19 1 0 -2.802723 1.698721 -1.093620 20 6 0 -1.821243 -0.912936 0.692395 21 1 0 -1.757736 -1.953388 0.971731 22 6 0 -2.688527 -0.331975 -0.224824 23 1 0 -3.483183 -0.830618 -0.753504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1649569 0.9266332 0.6153540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4639486071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.002087 -0.012502 -0.008742 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.518062069212E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0013 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 -0.003043306 0.001599436 -0.002679622 2 6 0.000438809 0.012682174 0.000322682 3 6 0.017079841 -0.022091580 -0.008420719 4 6 -0.000504956 0.006873223 -0.000417985 5 6 0.001901640 0.001504734 -0.003197610 6 6 0.000609762 -0.002529390 0.000091756 7 1 0.001952700 0.001691087 -0.000316260 8 1 -0.002834804 -0.000080477 0.000361802 9 1 -0.000304285 -0.000185140 0.000119900 10 1 -0.000869631 0.000098512 0.001466977 11 8 0.000272725 -0.000488570 0.000343804 12 8 0.001842469 -0.001324208 -0.001706760 13 6 0.003716551 -0.003556334 -0.004290697 14 1 -0.001453769 0.002555415 0.004496615 15 1 -0.003671046 -0.001565710 -0.001195455 16 6 -0.021582542 -0.004038103 0.007664337 17 1 0.004227552 0.000931362 -0.002596761 18 6 0.007348621 0.012367565 0.001114676 19 1 -0.000908554 0.001089810 0.001466351 20 6 -0.011719141 0.004946741 -0.002358953 21 1 0.000149051 0.001360687 -0.000318277 22 6 0.006381951 -0.011452209 0.010956160 23 1 0.000970361 -0.000389025 -0.000905960 ------------------------------------------------------------------- Cartesian Forces: Max 0.022091580 RMS 0.005971949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021749807 RMS 0.003632928 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 --- -0.06484 0.00006 0.00460 0.00859 0.00998 Eigenvalues --- 0.01380 0.01604 0.01720 0.01851 0.02162 Eigenvalues --- 0.02304 0.02432 0.02758 0.03037 0.03430 Eigenvalues --- 0.03615 0.03804 0.03864 0.04341 0.04914 Eigenvalues --- 0.05061 0.05609 0.05974 0.06745 0.07014 Eigenvalues --- 0.07463 0.09129 0.09667 0.10302 0.10468 Eigenvalues --- 0.11520 0.12970 0.13105 0.14109 0.15490 Eigenvalues --- 0.16417 0.16914 0.17258 0.20940 0.22541 Eigenvalues --- 0.24469 0.25361 0.25799 0.26012 0.26175 Eigenvalues --- 0.26353 0.26623 0.27327 0.27543 0.28527 Eigenvalues --- 0.32102 0.32509 0.34240 0.35690 0.36711 Eigenvalues --- 0.37148 0.38906 0.44239 0.52472 0.66617 Eigenvalues --- 0.68555 0.82203 0.83790 Eigenvectors required to have negative eigenvalues: R8 R4 A29 D52 D44 1 0.53085 -0.21911 -0.18887 0.18847 -0.17479 D63 D10 A11 D46 D54 1 -0.15897 0.15808 -0.15602 -0.15346 0.15168 RFO step: Lambda0=8.623338720D-03 Lambda=-9.63356129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06226057 RMS(Int)= 0.00235408 Iteration 2 RMS(Cart)= 0.00406983 RMS(Int)= 0.00058391 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00058390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77746 -0.00278 0.00000 -0.02396 -0.02380 2.75365 R2 2.84708 -0.00017 0.00000 0.00574 0.00511 2.85220 R3 2.29771 0.00072 0.00000 0.00534 0.00534 2.30305 R4 2.64053 -0.01366 0.00000 0.00163 0.00235 2.64288 R5 2.05746 -0.00178 0.00000 -0.00455 -0.00455 2.05290 R6 2.85620 0.00252 0.00000 0.00168 0.00229 2.85849 R7 2.06812 0.00071 0.00000 0.01976 0.01976 2.08788 R8 3.73379 0.02175 0.00000 -0.12571 -0.12571 3.60808 R9 2.82495 0.00050 0.00000 0.00116 0.00100 2.82595 R10 2.29337 -0.00046 0.00000 -0.00285 -0.00285 2.29052 R11 2.51628 0.00176 0.00000 0.00660 0.00586 2.52214 R12 2.06615 -0.00027 0.00000 -0.00132 -0.00132 2.06483 R13 2.06388 -0.00025 0.00000 -0.00014 -0.00014 2.06374 R14 2.08880 -0.00088 0.00000 -0.00534 -0.00534 2.08347 R15 2.08901 0.00005 0.00000 0.00504 0.00504 2.09405 R16 2.89340 0.00096 0.00000 0.00422 0.00400 2.89740 R17 2.85796 -0.00267 0.00000 -0.00696 -0.00712 2.85085 R18 2.04507 0.00072 0.00000 0.00877 0.00877 2.05384 R19 2.67208 -0.00879 0.00000 0.02824 0.02825 2.70033 R20 2.03664 0.00000 0.00000 -0.00116 -0.00116 2.03548 R21 2.68002 0.00863 0.00000 -0.01672 -0.01647 2.66355 R22 2.03933 -0.00132 0.00000 -0.00211 -0.00211 2.03722 R23 2.62596 -0.01164 0.00000 0.00599 0.00613 2.63209 R24 2.03497 0.00009 0.00000 0.00195 0.00195 2.03692 A1 2.02368 -0.00068 0.00000 -0.00240 -0.00278 2.02090 A2 2.16367 0.00096 0.00000 0.00965 0.00969 2.17337 A3 2.09520 -0.00025 0.00000 -0.00639 -0.00635 2.08885 A4 2.13374 0.00310 0.00000 0.00215 0.00173 2.13546 A5 2.02456 -0.00085 0.00000 0.01072 0.00872 2.03329 A6 2.12485 -0.00226 0.00000 -0.01364 -0.01555 2.10931 A7 2.05564 0.00176 0.00000 0.02444 0.02262 2.07826 A8 2.10415 -0.00214 0.00000 -0.04446 -0.04518 2.05897 A9 1.84270 0.00824 0.00000 0.01527 0.01299 1.85570 A10 1.97885 -0.00046 0.00000 -0.03113 -0.03258 1.94626 A11 1.69261 -0.00205 0.00000 0.07602 0.07459 1.76721 A12 1.67532 -0.00531 0.00000 0.00066 0.00198 1.67730 A13 2.06206 -0.00231 0.00000 -0.02517 -0.02449 2.03757 A14 2.11212 0.00172 0.00000 0.01150 0.01115 2.12327 A15 2.10823 0.00056 0.00000 0.01398 0.01362 2.12185 A16 2.12434 -0.00067 0.00000 0.00745 0.00661 2.13094 A17 2.00152 0.00042 0.00000 0.00022 0.00050 2.00202 A18 2.15580 0.00023 0.00000 -0.00637 -0.00609 2.14971 A19 2.11210 -0.00082 0.00000 0.01602 0.01480 2.12690 A20 2.01058 0.00049 0.00000 -0.00700 -0.00644 2.00414 A21 2.16038 0.00035 0.00000 -0.00881 -0.00824 2.15214 A22 1.82486 -0.00020 0.00000 0.00069 0.00074 1.82560 A23 2.00211 0.00065 0.00000 0.00783 0.00811 2.01022 A24 1.94101 0.00151 0.00000 0.03421 0.03481 1.97582 A25 1.94532 -0.00096 0.00000 -0.00492 -0.00504 1.94028 A26 1.99697 -0.00244 0.00000 -0.02485 -0.02488 1.97209 A27 1.76018 0.00138 0.00000 -0.01324 -0.01458 1.74560 A28 1.70941 0.01141 0.00000 0.02139 0.02145 1.73086 A29 1.80640 -0.00660 0.00000 0.02358 0.02353 1.82993 A30 1.73137 -0.00149 0.00000 0.01117 0.01134 1.74271 A31 2.09754 -0.00080 0.00000 0.00098 0.00019 2.09773 A32 1.86301 -0.00167 0.00000 -0.01264 -0.01352 1.84949 A33 2.15367 0.00130 0.00000 -0.02256 -0.02269 2.13098 A34 2.19112 -0.00099 0.00000 -0.01460 -0.01435 2.17677 A35 1.91622 -0.00036 0.00000 -0.00655 -0.00720 1.90902 A36 2.16789 0.00158 0.00000 0.02278 0.02308 2.19097 A37 2.14342 -0.00063 0.00000 -0.00243 -0.00221 2.14121 A38 1.90952 0.00066 0.00000 -0.00185 -0.00298 1.90654 A39 2.22769 -0.00001 0.00000 0.00164 0.00186 2.22955 A40 1.89879 0.00000 0.00000 -0.00192 -0.00247 1.89632 A41 2.18076 0.00017 0.00000 0.00744 0.00758 2.18835 A42 2.20313 -0.00011 0.00000 -0.00620 -0.00602 2.19710 D1 -0.36297 0.00028 0.00000 0.05381 0.05404 -0.30893 D2 2.76986 -0.00078 0.00000 -0.04470 -0.04508 2.72478 D3 2.74023 0.00094 0.00000 0.07956 0.07984 2.82007 D4 -0.41013 -0.00012 0.00000 -0.01895 -0.01928 -0.42941 D5 0.32597 -0.00200 0.00000 -0.09086 -0.09114 0.23483 D6 -2.83210 -0.00115 0.00000 -0.07732 -0.07749 -2.90959 D7 -2.77884 -0.00267 0.00000 -0.11591 -0.11599 -2.89482 D8 0.34627 -0.00181 0.00000 -0.10236 -0.10233 0.24394 D9 0.18863 0.00137 0.00000 0.02218 0.02234 0.21097 D10 2.74192 -0.00028 0.00000 -0.08164 -0.08076 2.66116 D11 -1.67582 -0.00216 0.00000 -0.09102 -0.09063 -1.76645 D12 -2.94370 0.00248 0.00000 0.12618 0.12556 -2.81813 D13 -0.39041 0.00083 0.00000 0.02235 0.02247 -0.36794 D14 1.47503 -0.00105 0.00000 0.01297 0.01260 1.48763 D15 0.03359 -0.00184 0.00000 -0.06031 -0.06058 -0.02698 D16 3.13318 -0.00255 0.00000 -0.05149 -0.05182 3.08136 D17 -2.56042 0.00032 0.00000 0.04239 0.04199 -2.51843 D18 0.53916 -0.00039 0.00000 0.05121 0.05075 0.58991 D19 1.98373 0.00723 0.00000 0.01289 0.01404 1.99777 D20 -1.19987 0.00652 0.00000 0.02171 0.02280 -1.17707 D21 0.75189 0.00132 0.00000 -0.00475 -0.00418 0.74771 D22 2.91166 0.00265 0.00000 0.01222 0.01310 2.92475 D23 -1.14173 0.00086 0.00000 0.00141 0.00254 -1.13919 D24 -1.36762 -0.00236 0.00000 -0.06658 -0.06755 -1.43517 D25 0.79215 -0.00103 0.00000 -0.04961 -0.05027 0.74188 D26 3.02194 -0.00281 0.00000 -0.06042 -0.06082 2.96112 D27 2.91703 -0.00057 0.00000 -0.04790 -0.04838 2.86865 D28 -1.20639 0.00076 0.00000 -0.03093 -0.03110 -1.23749 D29 1.02340 -0.00103 0.00000 -0.04174 -0.04165 0.98175 D30 -0.06612 0.00116 0.00000 0.02338 0.02350 -0.04262 D31 3.01795 0.00075 0.00000 0.04741 0.04746 3.06541 D32 3.11738 0.00184 0.00000 0.01464 0.01481 3.13220 D33 -0.08174 0.00142 0.00000 0.03867 0.03877 -0.04296 D34 -0.11973 0.00080 0.00000 0.05367 0.05359 -0.06614 D35 3.03980 -0.00013 0.00000 0.03888 0.03872 3.07853 D36 3.08457 0.00125 0.00000 0.02720 0.02732 3.11189 D37 -0.03908 0.00032 0.00000 0.01241 0.01245 -0.02664 D38 0.66033 0.00150 0.00000 0.09875 0.09873 0.75906 D39 -1.27207 0.00212 0.00000 0.05532 0.05511 -1.21696 D40 2.44327 0.00342 0.00000 0.11525 0.11501 2.55828 D41 2.72973 0.00100 0.00000 0.10148 0.10161 2.83134 D42 0.79732 0.00161 0.00000 0.05805 0.05799 0.85532 D43 -1.77052 0.00291 0.00000 0.11798 0.11789 -1.65263 D44 -1.42688 -0.00151 0.00000 0.06232 0.06223 -1.36465 D45 2.92391 -0.00089 0.00000 0.01889 0.01861 2.94252 D46 0.35606 0.00041 0.00000 0.07882 0.07851 0.43457 D47 0.75200 -0.00170 0.00000 -0.06454 -0.06451 0.68749 D48 -2.46097 -0.00134 0.00000 -0.10126 -0.10128 -2.56225 D49 -1.31069 -0.00087 0.00000 -0.07317 -0.07308 -1.38377 D50 1.75952 -0.00051 0.00000 -0.10990 -0.10985 1.64967 D51 2.88259 0.00057 0.00000 -0.04696 -0.04702 2.83557 D52 -0.33038 0.00093 0.00000 -0.08369 -0.08379 -0.41417 D53 -1.51574 0.00793 0.00000 -0.04389 -0.04371 -1.55945 D54 1.49481 0.00990 0.00000 -0.02865 -0.02874 1.46607 D55 3.00050 -0.00337 0.00000 -0.06768 -0.06727 2.93323 D56 -0.27214 -0.00140 0.00000 -0.05244 -0.05230 -0.32444 D57 0.45572 -0.00110 0.00000 -0.01517 -0.01543 0.44028 D58 -2.81693 0.00087 0.00000 0.00007 -0.00046 -2.81738 D59 0.05817 0.00270 0.00000 -0.00088 -0.00083 0.05734 D60 -3.05116 0.00051 0.00000 0.02113 0.02127 -3.02989 D61 3.07083 0.00441 0.00000 0.01076 0.01086 3.08169 D62 -0.03850 0.00222 0.00000 0.03277 0.03296 -0.00554 D63 0.18626 -0.00219 0.00000 0.05645 0.05657 0.24283 D64 -2.98811 0.00004 0.00000 0.03440 0.03465 -2.95346 D65 -3.03110 -0.00184 0.00000 0.01724 0.01720 -3.01390 D66 0.07771 0.00040 0.00000 -0.00480 -0.00473 0.07299 Item Value Threshold Converged? Maximum Force 0.021750 0.000450 NO RMS Force 0.003633 0.000300 NO Maximum Displacement 0.326884 0.001800 NO RMS Displacement 0.060985 0.001200 NO Predicted change in Energy=-7.538608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002473 0.342575 0.075928 2 6 0 -0.984208 1.112603 -0.676799 3 6 0 -1.080471 2.504228 -0.576465 4 6 0 0.024419 3.269350 0.117733 5 6 0 1.145961 2.461848 0.689042 6 6 0 1.156933 1.128185 0.638630 7 1 0 -1.576135 0.564182 -1.404132 8 1 0 -1.473896 3.060499 -1.446228 9 1 0 1.961297 3.050665 1.116157 10 1 0 1.990839 0.521309 0.997732 11 8 0 0.019533 4.479967 0.177266 12 8 0 -0.073371 -0.857144 0.278243 13 6 0 -2.291587 1.797713 1.651432 14 1 0 -1.239683 1.708119 1.969282 15 1 0 -2.846824 2.022915 2.583597 16 6 0 -2.560283 2.858006 0.576998 17 1 0 -2.478393 3.914388 0.819049 18 6 0 -3.624480 2.343286 -0.225779 19 1 0 -4.176766 2.915288 -0.952420 20 6 0 -2.804898 0.569289 0.941949 21 1 0 -2.548328 -0.431199 1.250803 22 6 0 -3.729067 0.951750 -0.027406 23 1 0 -4.379185 0.290144 -0.576469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457171 0.000000 3 C 2.502087 1.398553 0.000000 4 C 2.927198 2.510014 1.512648 0.000000 5 C 2.487193 2.867683 2.561308 1.495429 0.000000 6 C 1.509317 2.512983 2.894119 2.477602 1.334661 7 H 2.171658 1.086350 2.166678 3.492246 3.923305 8 H 3.445165 2.150840 1.104858 2.175900 3.432406 9 H 3.503174 3.955601 3.523622 2.190016 1.092660 10 H 2.203397 3.464764 3.980327 3.491839 2.138879 11 O 4.138691 3.616084 2.383624 1.212089 2.367183 12 O 1.218721 2.370999 3.611591 4.130772 3.559668 13 C 3.136827 2.756678 2.632392 3.143539 3.630978 14 H 2.642004 2.724271 2.672071 2.731966 2.810413 15 H 4.147563 3.863702 3.652076 3.984737 4.441209 16 C 3.622273 2.665043 1.909314 2.657219 3.729039 17 H 4.409110 3.510006 2.426973 2.678057 3.906752 18 C 4.148832 2.947717 2.573104 3.780220 4.858812 19 H 5.010097 3.676692 3.146007 4.349775 5.588508 20 C 2.941934 2.496086 3.003867 3.996836 4.388055 21 H 2.908682 2.923260 3.756360 4.647251 4.725787 22 C 3.777469 2.825214 3.118768 4.413728 5.153599 23 H 4.425379 3.494620 3.972868 5.361839 6.070012 6 7 8 9 10 6 C 0.000000 7 H 3.458415 0.000000 8 H 3.873207 2.498765 0.000000 9 H 2.137982 5.004786 4.285612 0.000000 10 H 1.092086 4.300476 4.942147 2.532300 0.000000 11 O 3.569451 4.514460 2.623157 2.587444 4.497798 12 O 2.363272 2.666243 4.503687 4.484746 2.584329 13 C 3.655999 3.371934 3.443653 4.465807 4.516160 14 H 2.801915 3.577948 3.680964 3.574427 3.576129 15 H 4.540211 4.432216 4.381896 5.131051 5.307803 16 C 4.100460 3.186700 2.305360 4.557686 5.133214 17 H 4.583784 4.120738 2.620996 4.532675 5.614174 18 C 5.008551 2.957946 2.574665 5.788099 6.028962 19 H 5.845812 3.534830 2.751443 6.478669 6.897360 20 C 4.012539 2.648392 3.698795 5.376262 4.796301 21 H 4.066374 2.997435 4.540962 5.698968 4.644927 22 C 4.934342 2.584705 3.397892 6.171987 5.826964 23 H 5.729518 2.935508 4.107560 7.119493 6.565725 11 12 13 14 15 11 O 0.000000 12 O 5.338874 0.000000 13 C 3.835221 3.722150 0.000000 14 H 3.532717 3.286407 1.102523 0.000000 15 H 4.477001 4.615349 1.108123 1.749109 0.000000 16 C 3.073433 4.480661 1.533240 2.237114 2.192242 17 H 2.640341 5.370672 2.282119 2.779399 2.612861 18 C 4.243428 4.806991 2.366046 3.302876 2.932573 19 H 4.618802 5.708207 3.403368 4.315096 3.881815 20 C 4.884214 3.152215 1.508602 2.191402 2.193125 21 H 5.644993 2.693086 2.279138 2.608725 2.808580 22 C 5.151912 4.090187 2.366537 3.279617 2.956870 23 H 6.121393 4.537272 3.405051 4.283453 3.916203 16 17 18 19 20 16 C 0.000000 17 H 1.086847 0.000000 18 C 1.428952 2.207610 0.000000 19 H 2.226077 2.649674 1.077131 0.000000 20 C 2.330505 3.363242 2.276482 3.312758 0.000000 21 H 3.357533 4.367543 3.322073 4.324925 1.078052 22 C 2.316284 3.325340 1.409490 2.216205 1.392844 23 H 3.351538 4.323843 2.215390 2.659641 2.204970 21 22 23 21 H 0.000000 22 C 2.222726 0.000000 23 H 2.685386 1.077890 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889635 -1.583526 -0.306988 2 6 0 0.030869 -0.631871 -0.999967 3 6 0 0.168281 0.751219 -0.844625 4 6 0 1.400705 1.294770 -0.156303 5 6 0 2.386779 0.290861 0.349795 6 6 0 2.176046 -1.023206 0.249095 7 1 0 -0.660782 -1.044652 -1.728930 8 1 0 -0.148551 1.400568 -1.680491 9 1 0 3.298187 0.719401 0.773582 10 1 0 2.906584 -1.773264 0.559544 11 8 0 1.597328 2.486186 -0.051292 12 8 0 0.626364 -2.762767 -0.147733 13 6 0 -1.089201 0.160077 1.391170 14 1 0 -0.059248 -0.114224 1.673153 15 1 0 -1.577111 0.433982 2.347652 16 6 0 -1.204684 1.294290 0.365963 17 1 0 -0.943613 2.311789 0.644842 18 6 0 -2.358216 0.995405 -0.422666 19 1 0 -2.825653 1.680316 -1.110134 20 6 0 -1.815260 -0.936530 0.652134 21 1 0 -1.720190 -1.977643 0.915271 22 6 0 -2.686489 -0.367185 -0.273511 23 1 0 -3.449945 -0.889454 -0.826880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1580442 0.9148720 0.6036654 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.4547963523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.002287 0.003850 -0.009763 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.514321790088E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0012 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 0.001019220 -0.000886009 0.001239120 2 6 -0.002674951 -0.001600224 0.002699839 3 6 0.000277030 0.002462313 -0.006055850 4 6 -0.000778203 -0.001026704 0.001930553 5 6 0.000490970 -0.000957740 -0.001419184 6 6 -0.000257528 0.001028625 0.000438211 7 1 0.001043914 -0.000054368 -0.000821976 8 1 -0.000143073 -0.000242745 0.000641560 9 1 -0.000087986 -0.000064255 0.000062320 10 1 -0.000510028 0.000064691 0.001032469 11 8 -0.000175709 -0.000341060 0.000375748 12 8 0.000824339 0.000891053 -0.001276091 13 6 0.003328134 -0.001043907 -0.001694417 14 1 0.000288074 0.001391661 0.001050540 15 1 -0.002289936 -0.000729206 -0.001192380 16 6 -0.005350156 -0.001293692 0.001180633 17 1 0.003406366 -0.000615342 -0.001372830 18 6 0.002232031 0.005577625 0.001256582 19 1 -0.000840373 0.000071935 0.000650339 20 6 0.000334961 0.000829232 0.000145810 21 1 -0.000159990 0.000067203 -0.000206001 22 6 -0.000554809 -0.003461359 0.001990011 23 1 0.000577704 -0.000067726 -0.000655004 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055850 RMS 0.001734894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003278829 RMS 0.000829351 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07057 0.00034 0.00467 0.00860 0.00990 Eigenvalues --- 0.01385 0.01536 0.01634 0.01848 0.02122 Eigenvalues --- 0.02263 0.02418 0.02756 0.03050 0.03434 Eigenvalues --- 0.03621 0.03829 0.03944 0.04350 0.05094 Eigenvalues --- 0.05314 0.05691 0.05982 0.06938 0.07109 Eigenvalues --- 0.07942 0.09150 0.09655 0.10321 0.10469 Eigenvalues --- 0.11561 0.13155 0.13210 0.14257 0.15530 Eigenvalues --- 0.16475 0.16963 0.17415 0.21070 0.22719 Eigenvalues --- 0.24508 0.25383 0.25858 0.26023 0.26185 Eigenvalues --- 0.26355 0.26624 0.27342 0.27564 0.28553 Eigenvalues --- 0.32170 0.32640 0.34283 0.35718 0.36937 Eigenvalues --- 0.37292 0.38924 0.44292 0.52615 0.66707 Eigenvalues --- 0.68621 0.82238 0.83798 Eigenvectors required to have negative eigenvalues: R8 R4 D52 A29 D44 1 0.52928 -0.22521 0.18893 -0.18197 -0.17265 D63 D54 D46 D10 D50 1 -0.15945 0.15729 -0.15679 0.15637 0.14972 RFO step: Lambda0=4.310184865D-06 Lambda=-2.63824722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05479859 RMS(Int)= 0.00190083 Iteration 2 RMS(Cart)= 0.00250200 RMS(Int)= 0.00042198 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00042197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75365 0.00137 0.00000 -0.00509 -0.00462 2.74903 R2 2.85220 -0.00030 0.00000 -0.00121 -0.00098 2.85122 R3 2.30305 -0.00114 0.00000 0.00151 0.00151 2.30456 R4 2.64288 0.00176 0.00000 -0.00362 -0.00342 2.63946 R5 2.05290 0.00001 0.00000 -0.00500 -0.00500 2.04790 R6 2.85849 -0.00028 0.00000 -0.00235 -0.00262 2.85587 R7 2.08788 -0.00058 0.00000 -0.00863 -0.00863 2.07925 R8 3.60808 0.00008 0.00000 0.03464 0.03464 3.64272 R9 2.82595 -0.00031 0.00000 -0.00197 -0.00241 2.82354 R10 2.29052 -0.00032 0.00000 0.00264 0.00264 2.29316 R11 2.52214 -0.00144 0.00000 -0.00191 -0.00211 2.52003 R12 2.06483 -0.00008 0.00000 -0.00054 -0.00054 2.06429 R13 2.06374 -0.00009 0.00000 0.00013 0.00013 2.06387 R14 2.08347 0.00046 0.00000 -0.00531 -0.00531 2.07816 R15 2.09405 0.00000 0.00000 0.01044 0.01044 2.10449 R16 2.89740 -0.00050 0.00000 -0.00026 -0.00034 2.89706 R17 2.85085 -0.00107 0.00000 -0.01074 -0.01057 2.84028 R18 2.05384 -0.00065 0.00000 -0.00201 -0.00201 2.05183 R19 2.70033 -0.00311 0.00000 -0.00898 -0.00912 2.69121 R20 2.03548 0.00003 0.00000 -0.00081 -0.00081 2.03467 R21 2.66355 0.00328 0.00000 -0.00095 -0.00101 2.66254 R22 2.03722 -0.00016 0.00000 -0.00312 -0.00312 2.03410 R23 2.63209 -0.00083 0.00000 0.00104 0.00115 2.63324 R24 2.03692 0.00003 0.00000 0.00126 0.00126 2.03817 A1 2.02090 0.00050 0.00000 0.00235 0.00263 2.02354 A2 2.17337 -0.00016 0.00000 0.00069 0.00047 2.17384 A3 2.08885 -0.00034 0.00000 -0.00284 -0.00305 2.08579 A4 2.13546 -0.00080 0.00000 0.00252 0.00128 2.13675 A5 2.03329 0.00019 0.00000 -0.01096 -0.01231 2.02098 A6 2.10931 0.00054 0.00000 -0.00077 -0.00229 2.10701 A7 2.07826 -0.00048 0.00000 -0.00492 -0.00590 2.07236 A8 2.05897 0.00026 0.00000 0.01374 0.01373 2.07271 A9 1.85570 0.00134 0.00000 0.00354 0.00303 1.85873 A10 1.94626 0.00074 0.00000 0.01836 0.01827 1.96453 A11 1.76721 -0.00294 0.00000 -0.05074 -0.05053 1.71668 A12 1.67730 0.00079 0.00000 0.00661 0.00680 1.68410 A13 2.03757 0.00067 0.00000 0.00690 0.00539 2.04296 A14 2.12327 -0.00029 0.00000 0.00134 0.00190 2.12518 A15 2.12185 -0.00038 0.00000 -0.00735 -0.00680 2.11505 A16 2.13094 0.00028 0.00000 -0.00594 -0.00732 2.12363 A17 2.00202 -0.00011 0.00000 0.00434 0.00477 2.00679 A18 2.14971 -0.00016 0.00000 0.00262 0.00306 2.15277 A19 2.12690 0.00006 0.00000 -0.00178 -0.00232 2.12458 A20 2.00414 0.00004 0.00000 0.00103 0.00130 2.00544 A21 2.15214 -0.00010 0.00000 0.00076 0.00103 2.15316 A22 1.82560 0.00060 0.00000 0.00899 0.00974 1.83535 A23 2.01022 -0.00050 0.00000 0.00582 0.00542 2.01564 A24 1.97582 0.00052 0.00000 0.05672 0.05675 2.03258 A25 1.94028 -0.00047 0.00000 -0.01777 -0.01887 1.92141 A26 1.97209 -0.00091 0.00000 -0.05187 -0.05213 1.91996 A27 1.74560 0.00065 0.00000 -0.00567 -0.00657 1.73903 A28 1.73086 -0.00123 0.00000 -0.02051 -0.02060 1.71026 A29 1.82993 -0.00074 0.00000 -0.04015 -0.04022 1.78971 A30 1.74271 0.00134 0.00000 0.00520 0.00538 1.74810 A31 2.09773 0.00013 0.00000 0.00231 0.00110 2.09883 A32 1.84949 0.00049 0.00000 -0.00577 -0.00629 1.84319 A33 2.13098 -0.00015 0.00000 0.04093 0.04093 2.17191 A34 2.17677 0.00050 0.00000 0.00575 0.00597 2.18274 A35 1.90902 -0.00051 0.00000 -0.01293 -0.01337 1.89566 A36 2.19097 0.00002 0.00000 0.00753 0.00774 2.19871 A37 2.14121 0.00047 0.00000 0.00934 0.00873 2.14994 A38 1.90654 -0.00043 0.00000 -0.01420 -0.01453 1.89201 A39 2.22955 -0.00005 0.00000 -0.00090 -0.00138 2.22818 A40 1.89632 -0.00026 0.00000 0.00635 0.00606 1.90238 A41 2.18835 0.00004 0.00000 -0.00344 -0.00346 2.18489 A42 2.19710 0.00019 0.00000 -0.00421 -0.00422 2.19289 D1 -0.30893 0.00107 0.00000 -0.00082 -0.00071 -0.30964 D2 2.72478 0.00038 0.00000 -0.09748 -0.09691 2.62787 D3 2.82007 0.00102 0.00000 0.01788 0.01776 2.83783 D4 -0.42941 0.00033 0.00000 -0.07878 -0.07843 -0.50784 D5 0.23483 -0.00059 0.00000 0.00158 0.00151 0.23634 D6 -2.90959 -0.00078 0.00000 0.00777 0.00759 -2.90200 D7 -2.89482 -0.00054 0.00000 -0.01617 -0.01599 -2.91082 D8 0.24394 -0.00073 0.00000 -0.00998 -0.00992 0.23403 D9 0.21097 -0.00110 0.00000 -0.05705 -0.05677 0.15420 D10 2.66116 -0.00002 0.00000 -0.00895 -0.00887 2.65229 D11 -1.76645 0.00192 0.00000 0.00771 0.00793 -1.75852 D12 -2.81813 -0.00036 0.00000 0.04434 0.04463 -2.77350 D13 -0.36794 0.00071 0.00000 0.09243 0.09253 -0.27541 D14 1.48763 0.00266 0.00000 0.10910 0.10933 1.59697 D15 -0.02698 0.00051 0.00000 0.10825 0.10820 0.08121 D16 3.08136 0.00066 0.00000 0.13824 0.13811 -3.06372 D17 -2.51843 -0.00037 0.00000 0.06402 0.06405 -2.45438 D18 0.58991 -0.00021 0.00000 0.09401 0.09396 0.68387 D19 1.99777 -0.00016 0.00000 0.07391 0.07439 2.07216 D20 -1.17707 -0.00001 0.00000 0.10390 0.10430 -1.07277 D21 0.74771 -0.00046 0.00000 -0.03597 -0.03641 0.71130 D22 2.92475 -0.00113 0.00000 -0.05760 -0.05737 2.86738 D23 -1.13919 -0.00098 0.00000 -0.02632 -0.02622 -1.16541 D24 -1.43517 0.00094 0.00000 -0.00673 -0.00710 -1.44227 D25 0.74188 0.00027 0.00000 -0.02836 -0.02806 0.71382 D26 2.96112 0.00042 0.00000 0.00292 0.00309 2.96421 D27 2.86865 0.00056 0.00000 -0.01727 -0.01767 2.85098 D28 -1.23749 -0.00011 0.00000 -0.03890 -0.03863 -1.27612 D29 0.98175 0.00004 0.00000 -0.00762 -0.00748 0.97427 D30 -0.04262 -0.00024 0.00000 -0.10994 -0.11001 -0.15263 D31 3.06541 0.00015 0.00000 -0.07675 -0.07692 2.98849 D32 3.13220 -0.00040 0.00000 -0.14008 -0.13991 2.99228 D33 -0.04296 -0.00001 0.00000 -0.10689 -0.10682 -0.14979 D34 -0.06614 0.00031 0.00000 0.05653 0.05630 -0.00984 D35 3.07853 0.00051 0.00000 0.04981 0.04970 3.12823 D36 3.11189 -0.00012 0.00000 0.02049 0.02039 3.13227 D37 -0.02664 0.00008 0.00000 0.01378 0.01379 -0.01285 D38 0.75906 0.00008 0.00000 0.13337 0.13339 0.89245 D39 -1.21696 0.00179 0.00000 0.19628 0.19621 -1.02075 D40 2.55828 0.00121 0.00000 0.13078 0.13102 2.68930 D41 2.83134 0.00016 0.00000 0.13589 0.13573 2.96707 D42 0.85532 0.00187 0.00000 0.19880 0.19855 1.05387 D43 -1.65263 0.00130 0.00000 0.13330 0.13336 -1.51927 D44 -1.36465 -0.00074 0.00000 0.06549 0.06559 -1.29905 D45 2.94252 0.00098 0.00000 0.12840 0.12842 3.07093 D46 0.43457 0.00040 0.00000 0.06290 0.06323 0.49780 D47 0.68749 -0.00003 0.00000 -0.02673 -0.02711 0.66038 D48 -2.56225 -0.00015 0.00000 -0.07964 -0.08007 -2.64233 D49 -1.38377 -0.00052 0.00000 -0.04179 -0.04105 -1.42482 D50 1.64967 -0.00064 0.00000 -0.09471 -0.09401 1.55566 D51 2.83557 0.00004 0.00000 0.00445 0.00463 2.84020 D52 -0.41417 -0.00008 0.00000 -0.04846 -0.04834 -0.46251 D53 -1.55945 -0.00071 0.00000 -0.07727 -0.07725 -1.63670 D54 1.46607 -0.00071 0.00000 -0.07378 -0.07377 1.39230 D55 2.93323 0.00004 0.00000 -0.05571 -0.05552 2.87771 D56 -0.32444 0.00004 0.00000 -0.05221 -0.05204 -0.37647 D57 0.44028 -0.00069 0.00000 -0.10485 -0.10512 0.33516 D58 -2.81738 -0.00068 0.00000 -0.10136 -0.10164 -2.91902 D59 0.05734 -0.00004 0.00000 0.02083 0.02071 0.07805 D60 -3.02989 0.00033 0.00000 0.04606 0.04613 -2.98376 D61 3.08169 0.00000 0.00000 0.02420 0.02407 3.10576 D62 -0.00554 0.00037 0.00000 0.04943 0.04948 0.04394 D63 0.24283 0.00004 0.00000 0.02048 0.02055 0.26339 D64 -2.95346 -0.00033 0.00000 -0.00489 -0.00498 -2.95844 D65 -3.01390 -0.00005 0.00000 -0.03511 -0.03473 -3.04863 D66 0.07299 -0.00042 0.00000 -0.06047 -0.06026 0.01272 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.188834 0.001800 NO RMS Displacement 0.055217 0.001200 NO Predicted change in Energy=-1.875551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014772 0.329198 0.112010 2 6 0 -0.998697 1.078731 -0.653708 3 6 0 -1.088488 2.471467 -0.597916 4 6 0 -0.007933 3.240823 0.126245 5 6 0 1.151496 2.456056 0.648130 6 6 0 1.155615 1.122552 0.638564 7 1 0 -1.527625 0.519959 -1.416871 8 1 0 -1.477018 3.012375 -1.473759 9 1 0 1.980159 3.056337 1.030579 10 1 0 1.992389 0.521826 1.001524 11 8 0 -0.071759 4.443191 0.277193 12 8 0 -0.079919 -0.867336 0.338490 13 6 0 -2.283827 1.808439 1.642457 14 1 0 -1.256079 1.782875 2.032905 15 1 0 -2.929674 1.979114 2.533501 16 6 0 -2.559355 2.878427 0.579686 17 1 0 -2.397313 3.928073 0.805321 18 6 0 -3.645937 2.379289 -0.193839 19 1 0 -4.243756 2.965295 -0.870961 20 6 0 -2.747644 0.588320 0.897324 21 1 0 -2.481023 -0.414187 1.184600 22 6 0 -3.704933 0.980420 -0.036253 23 1 0 -4.334972 0.316724 -0.607076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454727 0.000000 3 C 2.499235 1.396742 0.000000 4 C 2.911668 2.502914 1.511264 0.000000 5 C 2.484176 2.866206 2.563279 1.494155 0.000000 6 C 1.508799 2.512557 2.895592 2.470503 1.333545 7 H 2.159303 1.083702 2.161460 3.477610 3.897486 8 H 3.442711 2.154125 1.100290 2.184127 3.423593 9 H 3.501544 3.952383 3.522878 2.191887 1.092377 10 H 2.203869 3.463600 3.981345 3.487169 2.138512 11 O 4.117702 3.611839 2.384796 1.213486 2.362764 12 O 1.219521 2.369764 3.611325 4.114267 3.557695 13 C 3.111114 2.730642 2.624445 3.087121 3.634493 14 H 2.709954 2.789256 2.724603 2.705334 2.857829 15 H 4.133097 3.833753 3.665808 3.990409 4.520845 16 C 3.632106 2.682503 1.927645 2.616619 3.735438 17 H 4.371393 3.493371 2.409107 2.577323 3.845203 18 C 4.181121 2.985099 2.590815 3.752302 4.871362 19 H 5.079325 3.759885 3.205329 4.360336 5.628117 20 C 2.855250 2.388518 2.921435 3.890547 4.330569 21 H 2.790244 2.793827 3.666539 4.538214 4.660610 22 C 3.750114 2.777522 3.063408 4.336316 5.121600 23 H 4.379654 3.422509 3.896493 5.273650 6.021098 6 7 8 9 10 6 C 0.000000 7 H 3.433323 0.000000 8 H 3.868345 2.493579 0.000000 9 H 2.138475 4.972703 4.269158 0.000000 10 H 1.092155 4.270730 4.936258 2.534707 0.000000 11 O 3.558607 4.514549 2.662296 2.588692 4.490264 12 O 2.361407 2.664907 4.504252 4.485323 2.581442 13 C 3.648014 3.404631 3.436743 4.484777 4.511340 14 H 2.862949 3.683700 3.722523 3.619337 3.634079 15 H 4.584110 4.438504 4.385883 5.246489 5.356990 16 C 4.109449 3.257772 2.325088 4.565320 5.142946 17 H 4.530127 4.160497 2.622908 4.469108 5.559720 18 C 5.032612 3.072485 2.596768 5.797461 6.055558 19 H 5.901489 3.695274 2.832035 6.508553 6.954584 20 C 3.948138 2.616986 3.621128 5.334885 4.741644 21 H 3.985581 2.923909 4.451541 5.654238 4.573953 22 C 4.909226 2.618931 3.340490 6.145554 5.809196 23 H 5.687489 2.928869 4.023130 7.075895 6.531857 11 12 13 14 15 11 O 0.000000 12 O 5.310887 0.000000 13 C 3.701230 3.703689 0.000000 14 H 3.400356 3.358275 1.099714 0.000000 15 H 4.396621 4.587096 1.113646 1.757847 0.000000 16 C 2.954339 4.498502 1.533060 2.238439 2.182498 17 H 2.439767 5.346418 2.281780 2.722361 2.658657 18 C 4.154071 4.851848 2.356522 3.320470 2.848080 19 H 4.572526 5.787000 3.390709 4.330909 3.780176 20 C 4.733387 3.089982 1.503011 2.222897 2.155115 21 H 5.497459 2.585836 2.277847 2.654654 2.783650 22 C 5.028815 4.085996 2.350154 3.304880 2.863922 23 H 5.998720 4.516810 3.390105 4.312619 3.821208 16 17 18 19 20 16 C 0.000000 17 H 1.085782 0.000000 18 C 1.424128 2.226233 0.000000 19 H 2.224664 2.673240 1.076701 0.000000 20 C 2.319685 3.359337 2.281477 3.318914 0.000000 21 H 3.348636 4.359596 3.325752 4.330526 1.076398 22 C 2.300904 3.332682 1.408953 2.219639 1.393452 23 H 3.335198 4.334885 2.213528 2.663247 2.203768 21 22 23 21 H 0.000000 22 C 2.221118 0.000000 23 H 2.679825 1.078555 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990502 -1.530483 -0.273572 2 6 0 0.057852 -0.667947 -0.982392 3 6 0 0.104584 0.724703 -0.886320 4 6 0 1.278250 1.365489 -0.182176 5 6 0 2.373790 0.458480 0.275674 6 6 0 2.249113 -0.868455 0.230505 7 1 0 -0.548117 -1.150614 -1.740181 8 1 0 -0.259632 1.326209 -1.732592 9 1 0 3.268961 0.965298 0.643223 10 1 0 3.036002 -1.556822 0.546350 11 8 0 1.335714 2.563395 0.002937 12 8 0 0.818152 -2.721612 -0.076749 13 6 0 -1.072084 0.111733 1.378064 14 1 0 -0.038881 -0.023379 1.729641 15 1 0 -1.667771 0.316388 2.296475 16 6 0 -1.279290 1.234507 0.354971 17 1 0 -1.009307 2.256685 0.602328 18 6 0 -2.434604 0.864641 -0.391079 19 1 0 -2.995903 1.525008 -1.029940 20 6 0 -1.676372 -1.035718 0.618306 21 1 0 -1.497929 -2.067238 0.868824 22 6 0 -2.622670 -0.526330 -0.268685 23 1 0 -3.332779 -1.109526 -0.833405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1645754 0.9356531 0.6109969 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9185395595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999369 0.004495 -0.002567 -0.035129 Ang= 4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.502992122848E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0012 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 0.005585173 -0.005393520 0.004520013 2 6 -0.006580089 -0.003549557 0.000666502 3 6 0.000266214 0.007872395 0.000193123 4 6 -0.000230993 0.002216528 0.000330973 5 6 0.000098515 -0.001072260 -0.000225704 6 6 0.000255823 -0.000061369 0.000308353 7 1 -0.001776662 -0.001130607 -0.001637978 8 1 -0.000184253 0.000039203 -0.000158468 9 1 -0.000102967 0.000080160 0.000000877 10 1 -0.000365108 -0.000013540 0.000490159 11 8 0.000600312 -0.000544064 -0.000718519 12 8 0.000359663 0.002195245 -0.001399430 13 6 0.000681752 0.003379912 0.004008690 14 1 0.000063002 -0.000966677 -0.000609016 15 1 0.000398473 0.000850807 -0.000043837 16 6 0.001263059 0.000218975 0.002061938 17 1 -0.000856063 0.000206865 -0.000536649 18 6 0.000902311 0.001375738 -0.002071944 19 1 -0.000219455 -0.000408665 0.000007493 20 6 0.006661289 -0.003482375 -0.001417668 21 1 0.000051750 -0.001139166 0.000319666 22 6 -0.006555370 -0.000880259 -0.004395380 23 1 -0.000316376 0.000206233 0.000306805 ------------------------------------------------------------------- Cartesian Forces: Max 0.007872395 RMS 0.002373707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006981654 RMS 0.001565883 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07274 -0.00055 0.00464 0.00864 0.00998 Eigenvalues --- 0.01382 0.01553 0.01768 0.01961 0.02124 Eigenvalues --- 0.02261 0.02456 0.02763 0.03092 0.03436 Eigenvalues --- 0.03616 0.03836 0.03986 0.04447 0.05174 Eigenvalues --- 0.05323 0.05758 0.05991 0.06957 0.07258 Eigenvalues --- 0.08318 0.09173 0.09655 0.10331 0.10459 Eigenvalues --- 0.11567 0.13158 0.13398 0.14211 0.15576 Eigenvalues --- 0.16576 0.17028 0.17442 0.21110 0.22682 Eigenvalues --- 0.24513 0.25390 0.25809 0.26022 0.26188 Eigenvalues --- 0.26355 0.26626 0.27341 0.27561 0.28558 Eigenvalues --- 0.32141 0.32632 0.34309 0.35716 0.37005 Eigenvalues --- 0.37230 0.38922 0.44292 0.52544 0.66779 Eigenvalues --- 0.68582 0.82223 0.83782 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D54 1 -0.50585 0.22390 -0.19827 0.19180 -0.17831 D50 D46 A29 D63 D53 1 -0.17277 0.17123 0.16779 0.16402 -0.15945 RFO step: Lambda0=1.176430903D-03 Lambda=-2.83967728D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.09733210 RMS(Int)= 0.00480495 Iteration 2 RMS(Cart)= 0.00810858 RMS(Int)= 0.00121624 Iteration 3 RMS(Cart)= 0.00002482 RMS(Int)= 0.00121614 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00121614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74903 0.00666 0.00000 0.04836 0.04927 2.79830 R2 2.85122 0.00002 0.00000 -0.00588 -0.00532 2.84590 R3 2.30456 -0.00243 0.00000 -0.01104 -0.01104 2.29352 R4 2.63946 0.00698 0.00000 -0.00198 -0.00170 2.63776 R5 2.04790 0.00260 0.00000 0.01115 0.01115 2.05905 R6 2.85587 0.00059 0.00000 -0.03065 -0.03127 2.82460 R7 2.07925 0.00021 0.00000 -0.00647 -0.00647 2.07277 R8 3.64272 -0.00317 0.00000 0.22925 0.22925 3.87197 R9 2.82354 0.00131 0.00000 0.01156 0.01071 2.83425 R10 2.29316 -0.00066 0.00000 -0.00178 -0.00178 2.29137 R11 2.52003 0.00070 0.00000 0.00095 0.00068 2.52071 R12 2.06429 -0.00003 0.00000 0.00030 0.00030 2.06460 R13 2.06387 -0.00011 0.00000 0.00030 0.00030 2.06417 R14 2.07816 -0.00013 0.00000 -0.00415 -0.00415 2.07401 R15 2.10449 -0.00014 0.00000 -0.00442 -0.00442 2.10007 R16 2.89706 0.00038 0.00000 -0.01636 -0.01517 2.88189 R17 2.84028 0.00461 0.00000 0.02830 0.02822 2.86850 R18 2.05183 -0.00004 0.00000 -0.01462 -0.01462 2.03721 R19 2.69121 0.00218 0.00000 -0.01598 -0.01524 2.67598 R20 2.03467 -0.00011 0.00000 -0.00137 -0.00137 2.03330 R21 2.66254 0.00148 0.00000 0.00009 -0.00064 2.66189 R22 2.03410 0.00116 0.00000 0.00184 0.00184 2.03594 R23 2.63324 0.00623 0.00000 0.02166 0.02043 2.65368 R24 2.03817 -0.00010 0.00000 -0.00498 -0.00498 2.03319 A1 2.02354 -0.00044 0.00000 -0.01246 -0.01317 2.01036 A2 2.17384 -0.00012 0.00000 -0.00716 -0.00681 2.16702 A3 2.08579 0.00056 0.00000 0.01958 0.01992 2.10572 A4 2.13675 -0.00168 0.00000 -0.03183 -0.03506 2.10168 A5 2.02098 0.00109 0.00000 0.00530 0.00357 2.02454 A6 2.10701 0.00045 0.00000 0.00535 0.00387 2.11088 A7 2.07236 0.00013 0.00000 0.03740 0.03490 2.10726 A8 2.07271 0.00070 0.00000 0.01234 0.00806 2.08077 A9 1.85873 -0.00468 0.00000 -0.05046 -0.05027 1.80846 A10 1.96453 -0.00037 0.00000 0.02020 0.01936 1.98390 A11 1.71668 0.00319 0.00000 0.00910 0.01038 1.72706 A12 1.68410 0.00109 0.00000 -0.07295 -0.07345 1.61065 A13 2.04296 -0.00028 0.00000 -0.02603 -0.02947 2.01349 A14 2.12518 0.00035 0.00000 0.02716 0.02886 2.15403 A15 2.11505 -0.00007 0.00000 -0.00117 0.00051 2.11555 A16 2.12363 0.00165 0.00000 0.00107 -0.00193 2.12170 A17 2.00679 -0.00095 0.00000 -0.00142 0.00007 2.00686 A18 2.15277 -0.00070 0.00000 0.00036 0.00186 2.15462 A19 2.12458 0.00063 0.00000 0.00154 -0.00006 2.12452 A20 2.00544 -0.00040 0.00000 -0.00070 0.00009 2.00552 A21 2.15316 -0.00023 0.00000 -0.00085 -0.00006 2.15310 A22 1.83535 -0.00002 0.00000 -0.00130 -0.00100 1.83434 A23 2.01564 0.00052 0.00000 0.01169 0.01056 2.02620 A24 2.03258 -0.00079 0.00000 -0.01968 -0.02054 2.01203 A25 1.92141 -0.00009 0.00000 0.00409 0.00400 1.92541 A26 1.91996 0.00126 0.00000 0.01615 0.01597 1.93593 A27 1.73903 -0.00079 0.00000 -0.00927 -0.00735 1.73167 A28 1.71026 -0.00338 0.00000 -0.07845 -0.07847 1.63179 A29 1.78971 0.00250 0.00000 -0.00507 -0.00317 1.78653 A30 1.74810 -0.00088 0.00000 -0.06094 -0.06094 1.68716 A31 2.09883 0.00032 0.00000 0.04641 0.04322 2.14205 A32 1.84319 0.00151 0.00000 0.01300 0.00954 1.85273 A33 2.17191 -0.00106 0.00000 0.02318 0.01929 2.19120 A34 2.18274 0.00021 0.00000 0.00100 0.00017 2.18291 A35 1.89566 0.00088 0.00000 0.00896 0.01054 1.90620 A36 2.19871 -0.00111 0.00000 -0.00886 -0.00964 2.18907 A37 2.14994 0.00015 0.00000 -0.00836 -0.00986 2.14008 A38 1.89201 -0.00013 0.00000 -0.01209 -0.01379 1.87822 A39 2.22818 -0.00012 0.00000 0.00400 0.00191 2.23008 A40 1.90238 -0.00155 0.00000 -0.01055 -0.01085 1.89153 A41 2.18489 0.00063 0.00000 0.00699 0.00716 2.19205 A42 2.19289 0.00083 0.00000 0.00282 0.00295 2.19583 D1 -0.30964 0.00060 0.00000 -0.04595 -0.04675 -0.35639 D2 2.62787 -0.00009 0.00000 -0.16074 -0.16107 2.46680 D3 2.83783 0.00087 0.00000 -0.03843 -0.03904 2.79879 D4 -0.50784 0.00018 0.00000 -0.15322 -0.15336 -0.66121 D5 0.23634 -0.00003 0.00000 0.08983 0.08939 0.32573 D6 -2.90200 -0.00026 0.00000 0.09522 0.09548 -2.80653 D7 -2.91082 -0.00028 0.00000 0.08262 0.08189 -2.82893 D8 0.23403 -0.00051 0.00000 0.08801 0.08797 0.32200 D9 0.15420 -0.00081 0.00000 -0.08264 -0.08337 0.07082 D10 2.65229 -0.00020 0.00000 0.03965 0.03997 2.69226 D11 -1.75852 -0.00164 0.00000 -0.07837 -0.07812 -1.83664 D12 -2.77350 -0.00013 0.00000 0.03797 0.03699 -2.73651 D13 -0.27541 0.00047 0.00000 0.16026 0.16033 -0.11507 D14 1.59697 -0.00097 0.00000 0.04224 0.04225 1.63921 D15 0.08121 0.00053 0.00000 0.17182 0.17213 0.25334 D16 -3.06372 0.00062 0.00000 0.15922 0.15994 -2.90378 D17 -2.45438 -0.00040 0.00000 0.05995 0.05953 -2.39486 D18 0.68387 -0.00032 0.00000 0.04735 0.04733 0.73121 D19 2.07216 -0.00296 0.00000 0.13198 0.13203 2.20420 D20 -1.07277 -0.00287 0.00000 0.11938 0.11984 -0.95293 D21 0.71130 0.00011 0.00000 -0.00730 -0.00759 0.70370 D22 2.86738 0.00003 0.00000 0.01262 0.01111 2.87849 D23 -1.16541 -0.00049 0.00000 0.00987 0.00642 -1.15899 D24 -1.44227 0.00027 0.00000 -0.03408 -0.03197 -1.47424 D25 0.71382 0.00019 0.00000 -0.01416 -0.01328 0.70054 D26 2.96421 -0.00034 0.00000 -0.01691 -0.01796 2.94625 D27 2.85098 -0.00019 0.00000 -0.04114 -0.03858 2.81239 D28 -1.27612 -0.00027 0.00000 -0.02123 -0.01988 -1.29601 D29 0.97427 -0.00079 0.00000 -0.02398 -0.02457 0.94970 D30 -0.15263 -0.00062 0.00000 -0.13977 -0.13836 -0.29099 D31 2.98849 -0.00015 0.00000 -0.13548 -0.13444 2.85405 D32 2.99228 -0.00070 0.00000 -0.12731 -0.12652 2.86576 D33 -0.14979 -0.00024 0.00000 -0.12302 -0.12260 -0.27238 D34 -0.00984 0.00016 0.00000 0.00849 0.00915 -0.00068 D35 3.12823 0.00041 0.00000 0.00264 0.00254 3.13077 D36 3.13227 -0.00034 0.00000 0.00384 0.00489 3.13717 D37 -0.01285 -0.00009 0.00000 -0.00201 -0.00172 -0.01456 D38 0.89245 0.00041 0.00000 0.06988 0.06949 0.96194 D39 -1.02075 -0.00047 0.00000 0.11196 0.11327 -0.90747 D40 2.68930 -0.00128 0.00000 -0.01696 -0.01733 2.67197 D41 2.96707 0.00067 0.00000 0.07919 0.07851 3.04557 D42 1.05387 -0.00021 0.00000 0.12127 0.12229 1.17616 D43 -1.51927 -0.00103 0.00000 -0.00765 -0.00831 -1.52758 D44 -1.29905 0.00167 0.00000 0.09434 0.09434 -1.20472 D45 3.07093 0.00079 0.00000 0.13642 0.13813 -3.07413 D46 0.49780 -0.00003 0.00000 0.00750 0.00752 0.50532 D47 0.66038 0.00039 0.00000 0.06726 0.06653 0.72691 D48 -2.64233 -0.00025 0.00000 -0.03287 -0.03306 -2.67539 D49 -1.42482 0.00000 0.00000 0.07018 0.07001 -1.35481 D50 1.55566 -0.00064 0.00000 -0.02995 -0.02958 1.52608 D51 2.84020 0.00003 0.00000 0.06421 0.06331 2.90350 D52 -0.46251 -0.00062 0.00000 -0.03592 -0.03628 -0.49879 D53 -1.63670 -0.00273 0.00000 -0.08606 -0.08601 -1.72271 D54 1.39230 -0.00300 0.00000 -0.07651 -0.07615 1.31616 D55 2.87771 0.00080 0.00000 0.01397 0.01406 2.89177 D56 -0.37647 0.00052 0.00000 0.02352 0.02393 -0.35255 D57 0.33516 -0.00070 0.00000 -0.13144 -0.13121 0.20396 D58 -2.91902 -0.00098 0.00000 -0.12190 -0.12134 -3.04036 D59 0.07805 -0.00159 0.00000 -0.05455 -0.05429 0.02376 D60 -2.98376 -0.00047 0.00000 -0.04480 -0.04509 -3.02885 D61 3.10576 -0.00177 0.00000 -0.04407 -0.04358 3.06218 D62 0.04394 -0.00064 0.00000 -0.03433 -0.03437 0.00957 D63 0.26339 0.00126 0.00000 0.05611 0.05552 0.31891 D64 -2.95844 0.00012 0.00000 0.04654 0.04653 -2.91191 D65 -3.04863 0.00062 0.00000 -0.05139 -0.05230 -3.10093 D66 0.01272 -0.00053 0.00000 -0.06096 -0.06129 -0.04857 Item Value Threshold Converged? Maximum Force 0.006982 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.440415 0.001800 NO RMS Displacement 0.098217 0.001200 NO Predicted change in Energy=-1.546014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033622 0.317292 0.233686 2 6 0 -1.050408 1.055643 -0.549733 3 6 0 -1.062169 2.451425 -0.554787 4 6 0 0.001040 3.226924 0.153986 5 6 0 1.213961 2.439243 0.551279 6 6 0 1.199521 1.105919 0.587825 7 1 0 -1.556795 0.488242 -1.330032 8 1 0 -1.494771 2.980130 -1.412947 9 1 0 2.090737 3.039222 0.806092 10 1 0 2.067825 0.503078 0.863104 11 8 0 -0.081681 4.413856 0.387671 12 8 0 -0.144099 -0.843163 0.571547 13 6 0 -2.341886 1.824915 1.653082 14 1 0 -1.331067 1.835388 2.080490 15 1 0 -3.026037 1.895903 2.525955 16 6 0 -2.654926 2.924758 0.644088 17 1 0 -2.486547 3.969534 0.849704 18 6 0 -3.660904 2.404740 -0.206106 19 1 0 -4.260105 2.987741 -0.883449 20 6 0 -2.673259 0.612561 0.801880 21 1 0 -2.383152 -0.387639 1.077880 22 6 0 -3.657153 0.998601 -0.122720 23 1 0 -4.245570 0.333653 -0.730347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480797 0.000000 3 C 2.496822 1.395841 0.000000 4 C 2.910929 2.513011 1.494714 0.000000 5 C 2.481936 2.872968 2.530672 1.499820 0.000000 6 C 1.505984 2.521655 2.869005 2.474517 1.333903 7 H 2.189633 1.089605 2.167890 3.482749 3.875929 8 H 3.455006 2.155516 1.096865 2.180284 3.389392 9 H 3.499921 3.954698 3.484007 2.197113 1.092538 10 H 2.201537 3.467681 3.950106 3.491960 2.138938 11 O 4.099739 3.618667 2.387618 1.212543 2.367393 12 O 1.213676 2.384141 3.600804 4.094023 3.552313 13 C 3.100919 2.666850 2.627713 3.114839 3.772986 14 H 2.720049 2.757689 2.719650 2.724390 3.029901 15 H 4.086692 3.750867 3.695451 4.069527 4.708731 16 C 3.720019 2.737386 2.048956 2.717657 3.900337 17 H 4.442431 3.537186 2.511196 2.687673 4.015546 18 C 4.208091 2.958519 2.622439 3.770343 4.933471 19 H 5.122738 3.761187 3.259210 4.392134 5.685482 20 C 2.716194 2.157968 2.795994 3.795594 4.302331 21 H 2.594202 2.551155 3.531414 4.427529 4.605192 22 C 3.704212 2.642104 3.005216 4.292361 5.124205 23 H 4.320895 3.280694 3.827509 5.214092 5.990205 6 7 8 9 10 6 C 0.000000 7 H 3.414232 0.000000 8 H 3.843822 2.494039 0.000000 9 H 2.139992 4.937106 4.217048 0.000000 10 H 1.092313 4.236501 4.899826 2.536888 0.000000 11 O 3.553025 4.531767 2.700855 2.604629 4.487828 12 O 2.367382 2.717416 4.514433 4.485801 2.605758 13 C 3.767399 3.361849 3.384178 4.673337 4.670854 14 H 3.027219 3.673883 3.679856 3.844743 3.848318 15 H 4.715481 4.359910 4.362944 5.517833 5.536467 16 C 4.262406 3.322597 2.362291 4.749807 5.311957 17 H 4.675037 4.211304 2.661227 4.671072 5.723531 18 C 5.093231 3.059976 2.545520 5.874392 6.130079 19 H 5.959314 3.708749 2.815581 6.571940 7.019025 20 C 3.909942 2.409771 3.449592 5.346434 4.742743 21 H 3.912341 2.692224 4.281975 5.642067 4.544304 22 C 4.909549 2.475797 3.204222 6.169688 5.830332 23 H 5.655350 2.759172 3.877716 7.059003 6.513582 11 12 13 14 15 11 O 0.000000 12 O 5.260604 0.000000 13 C 3.662296 3.621964 0.000000 14 H 3.327927 3.295518 1.097517 0.000000 15 H 4.425108 4.430322 1.111309 1.753574 0.000000 16 C 2.984083 4.528437 1.525030 2.236645 2.176624 17 H 2.488830 5.359709 2.294719 2.721130 2.720444 18 C 4.147283 4.849901 2.352145 3.313733 2.850637 19 H 4.594430 5.808127 3.386107 4.323438 3.786697 20 C 4.619274 2.927257 1.517944 2.220727 2.178039 21 H 5.369126 2.340349 2.286472 2.655929 2.779349 22 C 4.970761 4.026866 2.359278 3.311347 2.866869 23 H 5.935991 4.461153 3.395380 4.318604 3.812006 16 17 18 19 20 16 C 0.000000 17 H 1.078048 0.000000 18 C 1.416065 2.223158 0.000000 19 H 2.216740 2.667067 1.075976 0.000000 20 C 2.317648 3.362502 2.281094 3.316610 0.000000 21 H 3.351717 4.364369 3.328461 4.331622 1.077375 22 C 2.302723 3.338019 1.408614 2.213354 1.404265 23 H 3.336622 4.337091 2.214964 2.658540 2.213069 21 22 23 21 H 0.000000 22 C 2.232976 0.000000 23 H 2.694169 1.075919 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.041538 -1.499212 -0.207210 2 6 0 0.031027 -0.678641 -0.913109 3 6 0 0.094054 0.714974 -0.865828 4 6 0 1.228782 1.405567 -0.180522 5 6 0 2.414577 0.540864 0.128736 6 6 0 2.330214 -0.790312 0.116460 7 1 0 -0.540371 -1.187664 -1.688762 8 1 0 -0.348425 1.298969 -1.682085 9 1 0 3.333085 1.083953 0.363336 10 1 0 3.176588 -1.447847 0.327289 11 8 0 1.220757 2.585016 0.100714 12 8 0 0.884487 -2.664822 0.092287 13 6 0 -1.114854 0.068897 1.376047 14 1 0 -0.086392 0.009949 1.754644 15 1 0 -1.753443 0.140723 2.282719 16 6 0 -1.414302 1.222570 0.424688 17 1 0 -1.180780 2.248239 0.660606 18 6 0 -2.484703 0.789537 -0.395047 19 1 0 -3.082154 1.429208 -1.020826 20 6 0 -1.549577 -1.089986 0.497321 21 1 0 -1.301273 -2.114036 0.721826 22 6 0 -2.552683 -0.617096 -0.364140 23 1 0 -3.203227 -1.226030 -0.967127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1840403 0.9364234 0.6101576 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5708552971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.000142 0.000028 -0.019191 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.505028870437E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 1.0012 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 0.004853763 0.001794610 -0.001826963 2 6 -0.004539750 -0.009889477 0.007311317 3 6 -0.006477661 0.012944015 -0.001520786 4 6 0.000060391 -0.001843072 0.000222993 5 6 0.000559270 -0.000881437 0.000883073 6 6 0.000140761 -0.000032080 -0.000203897 7 1 0.003197059 -0.000329546 -0.002667563 8 1 0.001498798 0.000325280 -0.000749610 9 1 -0.000270734 -0.000243012 0.000257820 10 1 -0.000507948 0.000110692 0.000859285 11 8 0.000045672 0.000125954 -0.000700679 12 8 0.000644025 -0.001283448 -0.000581221 13 6 -0.000571207 0.000431145 0.002876931 14 1 0.000974586 0.000604469 -0.000154390 15 1 -0.000437611 -0.000270055 -0.000273161 16 6 0.006805336 -0.004018828 -0.000851699 17 1 0.000796469 0.000861290 0.000836163 18 6 -0.005494917 -0.003137232 -0.003274959 19 1 -0.000439069 0.000065331 -0.000199652 20 6 0.010143316 0.000681462 0.000293584 21 1 -0.003022186 -0.001949257 0.001978726 22 6 -0.007563832 0.006092484 -0.002405854 23 1 -0.000394532 -0.000159286 -0.000109459 ------------------------------------------------------------------- Cartesian Forces: Max 0.012944015 RMS 0.003385796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010804139 RMS 0.001934879 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07170 -0.00108 0.00469 0.00864 0.00997 Eigenvalues --- 0.01389 0.01557 0.01758 0.01946 0.02123 Eigenvalues --- 0.02263 0.02452 0.02756 0.03100 0.03434 Eigenvalues --- 0.03592 0.03820 0.03976 0.04534 0.05336 Eigenvalues --- 0.05468 0.05837 0.06012 0.07024 0.07513 Eigenvalues --- 0.08664 0.09188 0.09648 0.10336 0.10453 Eigenvalues --- 0.11556 0.12962 0.13400 0.14044 0.15557 Eigenvalues --- 0.16610 0.17074 0.17415 0.21073 0.22554 Eigenvalues --- 0.24510 0.25387 0.25692 0.26015 0.26180 Eigenvalues --- 0.26355 0.26627 0.27321 0.27534 0.28550 Eigenvalues --- 0.32031 0.32584 0.34326 0.35658 0.36853 Eigenvalues --- 0.37112 0.38915 0.44238 0.52665 0.66795 Eigenvalues --- 0.68448 0.82178 0.83753 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D54 1 0.48794 -0.22222 -0.20515 0.20180 0.18887 D50 D46 D53 D63 A29 1 0.17621 -0.17516 0.16998 -0.16977 -0.16957 RFO step: Lambda0=3.772747594D-04 Lambda=-2.72793312D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09390555 RMS(Int)= 0.00403522 Iteration 2 RMS(Cart)= 0.00532650 RMS(Int)= 0.00154749 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00154746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79830 0.00257 0.00000 0.01641 0.01781 2.81612 R2 2.84590 -0.00121 0.00000 -0.00549 -0.00473 2.84117 R3 2.29352 0.00101 0.00000 0.00201 0.00201 2.29552 R4 2.63776 0.01080 0.00000 0.00254 0.00278 2.64053 R5 2.05905 0.00060 0.00000 -0.00107 -0.00107 2.05798 R6 2.82460 0.00005 0.00000 -0.01196 -0.01317 2.81143 R7 2.07277 0.00015 0.00000 -0.01098 -0.01098 2.06180 R8 3.87197 -0.00155 0.00000 0.14571 0.14571 4.01768 R9 2.83425 0.00101 0.00000 0.00425 0.00327 2.83752 R10 2.29137 -0.00001 0.00000 0.00173 0.00173 2.29310 R11 2.52071 -0.00116 0.00000 -0.00200 -0.00222 2.51849 R12 2.06460 -0.00029 0.00000 -0.00216 -0.00216 2.06244 R13 2.06417 -0.00025 0.00000 -0.00245 -0.00245 2.06172 R14 2.07401 0.00084 0.00000 0.00185 0.00185 2.07586 R15 2.10007 0.00004 0.00000 0.00382 0.00382 2.10389 R16 2.88189 0.00014 0.00000 -0.01432 -0.01475 2.86714 R17 2.86850 0.00047 0.00000 -0.01486 -0.01443 2.85406 R18 2.03721 0.00112 0.00000 0.00776 0.00776 2.04497 R19 2.67598 0.00579 0.00000 -0.00874 -0.00891 2.66706 R20 2.03330 0.00041 0.00000 -0.00034 -0.00034 2.03296 R21 2.66189 -0.00438 0.00000 -0.00721 -0.00721 2.65468 R22 2.03594 0.00150 0.00000 0.00192 0.00192 2.03786 R23 2.65368 0.00771 0.00000 0.02187 0.02204 2.67572 R24 2.03319 0.00038 0.00000 0.00156 0.00156 2.03475 A1 2.01036 0.00175 0.00000 0.01023 0.01111 2.02148 A2 2.16702 -0.00057 0.00000 -0.00695 -0.00743 2.15959 A3 2.10572 -0.00117 0.00000 -0.00342 -0.00387 2.10184 A4 2.10168 -0.00123 0.00000 -0.01809 -0.02450 2.07718 A5 2.02454 -0.00010 0.00000 -0.03472 -0.04076 1.98379 A6 2.11088 0.00048 0.00000 -0.00738 -0.01517 2.09571 A7 2.10726 -0.00297 0.00000 -0.00507 -0.00804 2.09921 A8 2.08077 0.00127 0.00000 0.02844 0.02842 2.10918 A9 1.80846 0.00582 0.00000 -0.00366 -0.00413 1.80433 A10 1.98390 0.00075 0.00000 0.01994 0.01849 2.00238 A11 1.72706 -0.00394 0.00000 -0.05518 -0.05427 1.67280 A12 1.61065 -0.00003 0.00000 -0.02789 -0.02752 1.58313 A13 2.01349 0.00215 0.00000 -0.00825 -0.01264 2.00085 A14 2.15403 -0.00137 0.00000 0.01094 0.01314 2.16718 A15 2.11555 -0.00078 0.00000 -0.00264 -0.00046 2.11510 A16 2.12170 0.00108 0.00000 -0.00954 -0.01247 2.10923 A17 2.00686 -0.00043 0.00000 0.00308 0.00454 2.01140 A18 2.15462 -0.00065 0.00000 0.00646 0.00793 2.16255 A19 2.12452 0.00022 0.00000 -0.01530 -0.01652 2.10800 A20 2.00552 -0.00017 0.00000 0.00643 0.00703 2.01255 A21 2.15310 -0.00005 0.00000 0.00892 0.00952 2.16263 A22 1.83434 0.00022 0.00000 0.00971 0.01008 1.84443 A23 2.02620 -0.00022 0.00000 -0.00840 -0.00816 2.01804 A24 2.01203 0.00129 0.00000 0.02717 0.02660 2.03863 A25 1.92541 0.00018 0.00000 0.00550 0.00423 1.92964 A26 1.93593 -0.00077 0.00000 -0.02516 -0.02547 1.91045 A27 1.73167 -0.00079 0.00000 -0.01155 -0.01015 1.72152 A28 1.63179 0.00052 0.00000 -0.02103 -0.02141 1.61038 A29 1.78653 -0.00262 0.00000 -0.07922 -0.07962 1.70692 A30 1.68716 0.00413 0.00000 0.01269 0.01345 1.70061 A31 2.14205 -0.00033 0.00000 -0.01098 -0.01460 2.12745 A32 1.85273 0.00088 0.00000 0.03019 0.02936 1.88209 A33 2.19120 -0.00121 0.00000 0.02609 0.02491 2.21611 A34 2.18291 0.00043 0.00000 0.01029 0.01004 2.19295 A35 1.90620 -0.00040 0.00000 -0.02520 -0.02497 1.88123 A36 2.18907 0.00005 0.00000 0.01692 0.01670 2.20577 A37 2.14008 0.00070 0.00000 0.01503 0.00977 2.14986 A38 1.87822 -0.00038 0.00000 -0.00629 -0.00801 1.87021 A39 2.23008 -0.00094 0.00000 -0.04460 -0.04693 2.18315 A40 1.89153 0.00002 0.00000 0.00951 0.01012 1.90165 A41 2.19205 -0.00010 0.00000 0.00018 -0.00026 2.19179 A42 2.19583 0.00006 0.00000 -0.00912 -0.00938 2.18646 D1 -0.35639 0.00236 0.00000 0.01336 0.01282 -0.34356 D2 2.46680 -0.00039 0.00000 -0.18962 -0.18703 2.27977 D3 2.79879 0.00175 0.00000 0.02529 0.02426 2.82306 D4 -0.66121 -0.00100 0.00000 -0.17769 -0.17559 -0.83679 D5 0.32573 -0.00136 0.00000 0.06631 0.06640 0.39213 D6 -2.80653 -0.00130 0.00000 0.06116 0.06131 -2.74522 D7 -2.82893 -0.00077 0.00000 0.05480 0.05533 -2.77360 D8 0.32200 -0.00071 0.00000 0.04965 0.05024 0.37223 D9 0.07082 -0.00112 0.00000 -0.15211 -0.15088 -0.08005 D10 2.69226 -0.00294 0.00000 -0.05229 -0.05129 2.64096 D11 -1.83664 0.00103 0.00000 -0.07800 -0.07729 -1.91394 D12 -2.73651 0.00189 0.00000 0.06610 0.06676 -2.66974 D13 -0.11507 0.00007 0.00000 0.16591 0.16635 0.05127 D14 1.63921 0.00405 0.00000 0.14021 0.14034 1.77956 D15 0.25334 -0.00118 0.00000 0.20433 0.20442 0.45776 D16 -2.90378 -0.00131 0.00000 0.20804 0.20817 -2.69561 D17 -2.39486 0.00033 0.00000 0.10677 0.10723 -2.28763 D18 0.73121 0.00019 0.00000 0.11047 0.11098 0.84219 D19 2.20420 0.00201 0.00000 0.15895 0.15973 2.36393 D20 -0.95293 0.00188 0.00000 0.16265 0.16349 -0.78944 D21 0.70370 -0.00164 0.00000 -0.02780 -0.02904 0.67466 D22 2.87849 -0.00241 0.00000 -0.06365 -0.06364 2.81485 D23 -1.15899 -0.00301 0.00000 -0.05664 -0.05687 -1.21586 D24 -1.47424 0.00110 0.00000 0.00137 0.00137 -1.47287 D25 0.70054 0.00032 0.00000 -0.03449 -0.03322 0.66732 D26 2.94625 -0.00028 0.00000 -0.02747 -0.02646 2.91980 D27 2.81239 0.00079 0.00000 -0.00726 -0.00830 2.80410 D28 -1.29601 0.00002 0.00000 -0.04312 -0.04289 -1.33890 D29 0.94970 -0.00058 0.00000 -0.03610 -0.03612 0.91358 D30 -0.29099 0.00123 0.00000 -0.12787 -0.12690 -0.41788 D31 2.85405 0.00056 0.00000 -0.12767 -0.12705 2.72700 D32 2.86576 0.00137 0.00000 -0.13162 -0.13066 2.73510 D33 -0.27238 0.00070 0.00000 -0.13141 -0.13082 -0.40320 D34 -0.00068 -0.00039 0.00000 -0.00282 -0.00263 -0.00332 D35 3.13077 -0.00045 0.00000 0.00274 0.00288 3.13366 D36 3.13717 0.00034 0.00000 -0.00306 -0.00248 3.13469 D37 -0.01456 0.00028 0.00000 0.00251 0.00304 -0.01152 D38 0.96194 -0.00272 0.00000 0.01602 0.01657 0.97851 D39 -0.90747 0.00019 0.00000 0.12986 0.12952 -0.77795 D40 2.67197 0.00184 0.00000 0.02605 0.02672 2.69869 D41 3.04557 -0.00245 0.00000 0.02714 0.02734 3.07292 D42 1.17616 0.00046 0.00000 0.14098 0.14030 1.31646 D43 -1.52758 0.00212 0.00000 0.03717 0.03750 -1.49009 D44 -1.20472 -0.00365 0.00000 -0.00493 -0.00475 -1.20947 D45 -3.07413 -0.00074 0.00000 0.10891 0.10820 -2.96593 D46 0.50532 0.00092 0.00000 0.00510 0.00540 0.51071 D47 0.72691 0.00159 0.00000 0.13600 0.13698 0.86389 D48 -2.67539 -0.00085 0.00000 -0.00292 -0.00361 -2.67900 D49 -1.35481 0.00097 0.00000 0.12319 0.12472 -1.23009 D50 1.52608 -0.00146 0.00000 -0.01573 -0.01587 1.51021 D51 2.90350 0.00145 0.00000 0.13204 0.13385 3.03735 D52 -0.49879 -0.00099 0.00000 -0.00688 -0.00674 -0.50553 D53 -1.72271 0.00084 0.00000 -0.02321 -0.02276 -1.74547 D54 1.31616 0.00166 0.00000 -0.00195 -0.00206 1.31410 D55 2.89177 -0.00109 0.00000 -0.00934 -0.00887 2.88289 D56 -0.35255 -0.00027 0.00000 0.01192 0.01183 -0.34072 D57 0.20396 0.00032 0.00000 -0.10495 -0.10568 0.09828 D58 -3.04036 0.00114 0.00000 -0.08370 -0.08498 -3.12534 D59 0.02376 -0.00074 0.00000 -0.02379 -0.02362 0.00015 D60 -3.02885 -0.00063 0.00000 -0.03007 -0.02910 -3.05795 D61 3.06218 0.00012 0.00000 -0.00294 -0.00323 3.05895 D62 0.00957 0.00022 0.00000 -0.00921 -0.00872 0.00085 D63 0.31891 0.00122 0.00000 0.02197 0.02187 0.34078 D64 -2.91191 0.00110 0.00000 0.02886 0.02792 -2.88399 D65 -3.10093 -0.00106 0.00000 -0.11416 -0.11088 3.07137 D66 -0.04857 -0.00117 0.00000 -0.10727 -0.10483 -0.15340 Item Value Threshold Converged? Maximum Force 0.010804 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.378836 0.001800 NO RMS Displacement 0.094467 0.001200 NO Predicted change in Energy=-1.911447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062983 0.308547 0.265641 2 6 0 -1.018304 0.995175 -0.496022 3 6 0 -1.024017 2.391211 -0.555395 4 6 0 -0.025059 3.178865 0.216017 5 6 0 1.258531 2.453882 0.501404 6 6 0 1.300987 1.121999 0.522744 7 1 0 -1.402631 0.411816 -1.331479 8 1 0 -1.453800 2.912978 -1.411810 9 1 0 2.123151 3.093600 0.686703 10 1 0 2.206231 0.544928 0.717257 11 8 0 -0.197836 4.320857 0.588142 12 8 0 -0.006764 -0.842773 0.646676 13 6 0 -2.400241 1.833000 1.651824 14 1 0 -1.395804 1.854578 2.096051 15 1 0 -3.109284 1.888521 2.508374 16 6 0 -2.695577 2.927829 0.643805 17 1 0 -2.422270 3.959362 0.823521 18 6 0 -3.702724 2.455490 -0.224791 19 1 0 -4.285465 3.060545 -0.896845 20 6 0 -2.740040 0.637281 0.794026 21 1 0 -2.576499 -0.380889 1.109475 22 6 0 -3.727687 1.054047 -0.131021 23 1 0 -4.338947 0.397116 -0.726153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490225 0.000000 3 C 2.488606 1.397310 0.000000 4 C 2.872096 2.502406 1.487747 0.000000 5 C 2.467262 2.882128 2.516104 1.501550 0.000000 6 C 1.503483 2.536352 2.859883 2.466410 1.332730 7 H 2.170134 1.089038 2.159551 3.456733 3.822470 8 H 3.449280 2.169400 1.091055 2.182159 3.350806 9 H 3.489714 3.958657 3.455550 2.200824 1.091395 10 H 2.203030 3.474535 3.932290 3.488198 2.142156 11 O 4.033691 3.592874 2.390353 1.213456 2.369414 12 O 1.214739 2.388938 3.597003 4.044672 3.534120 13 C 3.211375 2.687925 2.660339 3.084539 3.885302 14 H 2.805115 2.756796 2.730635 2.677164 3.153975 15 H 4.193977 3.767845 3.740015 4.053682 4.839977 16 C 3.822734 2.801357 2.126064 2.716189 3.984956 17 H 4.451534 3.535353 2.513089 2.593232 3.989803 18 C 4.362389 3.067930 2.699796 3.773963 5.014121 19 H 5.275781 3.885969 3.346884 4.404942 5.749698 20 C 2.871270 2.180983 2.800347 3.763624 4.401618 21 H 2.855563 2.626621 3.586994 4.469894 4.807611 22 C 3.883592 2.734492 3.045970 4.283076 5.217458 23 H 4.513146 3.381908 3.872252 5.218758 6.088427 6 7 8 9 10 6 C 0.000000 7 H 3.354408 0.000000 8 H 3.812999 2.502975 0.000000 9 H 2.142439 4.867870 4.151019 0.000000 10 H 1.091014 4.151978 4.851434 2.550209 0.000000 11 O 3.533191 4.518526 2.749433 2.627328 4.478152 12 O 2.363451 2.726818 4.520724 4.475843 2.613051 13 C 3.934391 3.451823 3.383483 4.793918 4.873615 14 H 3.206969 3.718813 3.664515 3.988042 4.073194 15 H 4.897017 4.453964 4.376984 5.670016 5.767846 16 C 4.387277 3.450185 2.401621 4.821769 5.450810 17 H 4.690814 4.274198 2.651332 4.629159 5.752623 18 C 5.232029 3.269830 2.583789 5.931174 6.281198 19 H 6.081253 3.938960 2.881890 6.601445 7.146731 20 C 4.079025 2.521363 3.420369 5.449371 4.947728 21 H 4.199741 2.822162 4.297312 5.859822 4.887276 22 C 5.071449 2.694336 3.204155 6.249860 6.015825 23 H 5.821860 2.998097 3.888928 7.143241 6.704075 11 12 13 14 15 11 O 0.000000 12 O 5.167496 0.000000 13 C 3.488760 3.728111 0.000000 14 H 3.129129 3.362413 1.098498 0.000000 15 H 4.252068 4.533378 1.113330 1.762719 0.000000 16 C 2.860479 4.631108 1.517227 2.224927 2.174382 17 H 2.265875 5.378331 2.282101 2.665160 2.756647 18 C 4.052739 5.029723 2.367623 3.327053 2.853737 19 H 4.527945 5.993799 3.399507 4.331504 3.788477 20 C 4.480393 3.111763 1.510305 2.232499 2.154282 21 H 5.294926 2.651614 2.286156 2.713795 2.718639 22 C 4.863034 4.248295 2.355295 3.322406 2.836402 23 H 5.854222 4.710604 3.387494 4.330257 3.768093 16 17 18 19 20 16 C 0.000000 17 H 1.082153 0.000000 18 C 1.411349 2.236102 0.000000 19 H 2.217872 2.690544 1.075795 0.000000 20 C 2.295899 3.337375 2.295786 3.334605 0.000000 21 H 3.343447 4.352394 3.330720 4.334668 1.078389 22 C 2.275228 3.325074 1.404799 2.218927 1.415928 23 H 3.313904 4.331829 2.212024 2.669429 2.219263 21 22 23 21 H 0.000000 22 C 2.218807 0.000000 23 H 2.661023 1.076745 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290645 -1.381147 -0.161379 2 6 0 0.141739 -0.744771 -0.865515 3 6 0 0.059896 0.649548 -0.906152 4 6 0 1.049497 1.480797 -0.169195 5 6 0 2.380947 0.822043 0.049748 6 6 0 2.494368 -0.505851 0.051619 7 1 0 -0.248317 -1.338647 -1.690846 8 1 0 -0.434620 1.156979 -1.735833 9 1 0 3.218112 1.504786 0.205182 10 1 0 3.436525 -1.036044 0.198411 11 8 0 0.833656 2.607883 0.225221 12 8 0 1.298710 -2.538612 0.207135 13 6 0 -1.184965 -0.004957 1.352022 14 1 0 -0.164199 0.065184 1.751792 15 1 0 -1.856939 0.003490 2.239650 16 6 0 -1.582301 1.083485 0.372534 17 1 0 -1.355912 2.126082 0.553626 18 6 0 -2.601015 0.567706 -0.456983 19 1 0 -3.244265 1.148169 -1.094656 20 6 0 -1.499363 -1.207681 0.494332 21 1 0 -1.268510 -2.219074 0.788803 22 6 0 -2.547952 -0.834017 -0.380705 23 1 0 -3.149781 -1.516031 -0.956933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135139 0.8923555 0.5982670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.6952685085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998365 0.007273 0.005239 -0.056457 Ang= 6.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.532066336465E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0013 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 -0.003719005 -0.006054406 0.004508186 2 6 0.003482116 0.003668721 -0.001542363 3 6 -0.006108890 0.001113286 0.000178744 4 6 0.003142972 0.001082828 0.000572705 5 6 0.001184827 0.000777149 0.000688049 6 6 -0.000546213 0.000635585 -0.000900702 7 1 -0.005383094 -0.001485157 0.002122405 8 1 -0.000206394 -0.000178189 -0.000722715 9 1 -0.000139227 -0.000192417 0.000628521 10 1 -0.000331981 -0.000050960 0.001079434 11 8 0.001467375 -0.000086103 -0.001561435 12 8 -0.000369236 0.002768353 -0.001791547 13 6 0.001363232 0.000977692 0.000572676 14 1 0.000083926 -0.000951853 -0.000274712 15 1 0.000555915 0.001048191 0.000384072 16 6 0.000898583 0.006059089 -0.000152021 17 1 -0.002999213 0.000476769 0.000721707 18 6 0.003394019 0.003150561 0.002215769 19 1 0.000262050 -0.000494256 -0.000376461 20 6 -0.003196631 -0.005839070 -0.006031724 21 1 0.003090712 0.000469014 -0.000706917 22 6 0.003500757 -0.006900046 0.000576531 23 1 0.000573398 0.000005219 -0.000188204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006900046 RMS 0.002518546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016623706 RMS 0.003359343 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07083 -0.00421 0.00499 0.00864 0.01003 Eigenvalues --- 0.01377 0.01565 0.01761 0.01928 0.02123 Eigenvalues --- 0.02269 0.02450 0.02745 0.03127 0.03433 Eigenvalues --- 0.03562 0.03806 0.03946 0.04540 0.05321 Eigenvalues --- 0.05638 0.05870 0.06055 0.07601 0.07739 Eigenvalues --- 0.09002 0.09211 0.09632 0.10332 0.10450 Eigenvalues --- 0.11525 0.12701 0.13699 0.13919 0.15584 Eigenvalues --- 0.16657 0.17191 0.17562 0.21025 0.22305 Eigenvalues --- 0.24493 0.25384 0.25576 0.26019 0.26182 Eigenvalues --- 0.26356 0.26628 0.27298 0.27508 0.28543 Eigenvalues --- 0.31890 0.32526 0.34356 0.35595 0.36662 Eigenvalues --- 0.37041 0.38968 0.44180 0.53142 0.66883 Eigenvalues --- 0.68331 0.82149 0.83713 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D54 1 0.43987 -0.22010 -0.21175 0.20048 0.19501 D53 D46 D50 D63 D41 1 0.18047 -0.17846 0.17843 -0.17597 -0.16074 RFO step: Lambda0=1.985745767D-03 Lambda=-6.62519897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.07793816 RMS(Int)= 0.00513023 Iteration 2 RMS(Cart)= 0.01002858 RMS(Int)= 0.00084471 Iteration 3 RMS(Cart)= 0.00002206 RMS(Int)= 0.00084466 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00084466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81612 -0.00128 0.00000 0.02339 0.02339 2.83950 R2 2.84117 0.00211 0.00000 -0.00047 -0.00054 2.84063 R3 2.29552 -0.00316 0.00000 -0.00921 -0.00921 2.28632 R4 2.64053 -0.00163 0.00000 -0.01265 -0.01256 2.62798 R5 2.05798 0.00107 0.00000 0.00942 0.00942 2.06740 R6 2.81143 0.00312 0.00000 -0.01326 -0.01316 2.79827 R7 2.06180 0.00056 0.00000 -0.01146 -0.01146 2.05034 R8 4.01768 -0.00826 0.00000 0.25017 0.25017 4.26785 R9 2.83752 0.00061 0.00000 0.00965 0.00962 2.84714 R10 2.29310 -0.00077 0.00000 -0.00093 -0.00093 2.29217 R11 2.51849 0.00218 0.00000 0.00145 0.00136 2.51985 R12 2.06244 -0.00012 0.00000 -0.00290 -0.00290 2.05954 R13 2.06172 -0.00006 0.00000 -0.00069 -0.00069 2.06102 R14 2.07586 -0.00005 0.00000 -0.00113 -0.00113 2.07473 R15 2.10389 -0.00001 0.00000 -0.00278 -0.00278 2.10111 R16 2.86714 0.00181 0.00000 -0.00336 -0.00227 2.86487 R17 2.85406 0.00548 0.00000 0.02590 0.02538 2.87944 R18 2.04497 -0.00018 0.00000 -0.01545 -0.01545 2.02952 R19 2.66706 -0.00200 0.00000 -0.02629 -0.02556 2.64151 R20 2.03296 -0.00018 0.00000 0.00054 0.00054 2.03350 R21 2.65468 0.00699 0.00000 0.01309 0.01272 2.66740 R22 2.03786 -0.00018 0.00000 0.00182 0.00182 2.03968 R23 2.67572 -0.00335 0.00000 -0.01445 -0.01541 2.66031 R24 2.03475 -0.00022 0.00000 -0.00124 -0.00124 2.03351 A1 2.02148 -0.00196 0.00000 -0.01902 -0.01955 2.00193 A2 2.15959 0.00001 0.00000 -0.00022 0.00002 2.15961 A3 2.10184 0.00194 0.00000 0.01950 0.01973 2.12158 A4 2.07718 0.00154 0.00000 -0.00307 -0.00366 2.07353 A5 1.98379 -0.00016 0.00000 -0.00366 -0.00339 1.98040 A6 2.09571 0.00031 0.00000 -0.00085 -0.00071 2.09500 A7 2.09921 0.00034 0.00000 -0.00749 -0.00875 2.09047 A8 2.10918 0.00027 0.00000 0.01708 0.01462 2.12380 A9 1.80433 -0.01662 0.00000 -0.04706 -0.04699 1.75734 A10 2.00238 0.00016 0.00000 0.02633 0.02559 2.02798 A11 1.67280 0.01106 0.00000 0.00578 0.00571 1.67851 A12 1.58313 0.00481 0.00000 -0.04420 -0.04391 1.53922 A13 2.00085 -0.00101 0.00000 -0.00600 -0.00671 1.99414 A14 2.16718 0.00127 0.00000 0.01580 0.01614 2.18332 A15 2.11510 -0.00024 0.00000 -0.00972 -0.00938 2.10572 A16 2.10923 -0.00138 0.00000 -0.01495 -0.01572 2.09351 A17 2.01140 0.00085 0.00000 0.00892 0.00930 2.02070 A18 2.16255 0.00052 0.00000 0.00602 0.00640 2.16896 A19 2.10800 0.00147 0.00000 -0.00086 -0.00169 2.10631 A20 2.01255 -0.00084 0.00000 -0.00023 0.00013 2.01268 A21 2.16263 -0.00062 0.00000 0.00114 0.00151 2.16414 A22 1.84443 -0.00004 0.00000 -0.00754 -0.00725 1.83718 A23 2.01804 0.00005 0.00000 -0.00327 -0.00434 2.01371 A24 2.03863 -0.00241 0.00000 -0.01722 -0.01754 2.02109 A25 1.92964 -0.00031 0.00000 0.00454 0.00453 1.93417 A26 1.91045 0.00210 0.00000 0.00705 0.00608 1.91653 A27 1.72152 0.00081 0.00000 0.01882 0.02062 1.74214 A28 1.61038 -0.00899 0.00000 -0.08058 -0.08139 1.52898 A29 1.70692 0.00891 0.00000 0.01066 0.01184 1.71876 A30 1.70061 -0.00468 0.00000 -0.06581 -0.06623 1.63438 A31 2.12745 0.00092 0.00000 0.01284 0.00988 2.13733 A32 1.88209 -0.00032 0.00000 -0.00470 -0.00829 1.87380 A33 2.21611 0.00044 0.00000 0.03698 0.03462 2.25073 A34 2.19295 0.00031 0.00000 0.00625 0.00531 2.19826 A35 1.88123 0.00061 0.00000 0.01756 0.01923 1.90046 A36 2.20577 -0.00107 0.00000 -0.02547 -0.02642 2.17935 A37 2.14986 -0.00047 0.00000 -0.02604 -0.02614 2.12372 A38 1.87021 -0.00070 0.00000 -0.01194 -0.01317 1.85704 A39 2.18315 0.00177 0.00000 0.01078 0.00940 2.19255 A40 1.90165 0.00008 0.00000 0.00286 0.00301 1.90466 A41 2.19179 0.00013 0.00000 -0.00637 -0.00644 2.18535 A42 2.18646 -0.00035 0.00000 0.00256 0.00244 2.18890 D1 -0.34356 -0.00170 0.00000 -0.05695 -0.05678 -0.40034 D2 2.27977 0.00153 0.00000 -0.07142 -0.07124 2.20854 D3 2.82306 -0.00115 0.00000 -0.06895 -0.06898 2.75408 D4 -0.83679 0.00209 0.00000 -0.08341 -0.08343 -0.92023 D5 0.39213 0.00098 0.00000 0.06712 0.06678 0.45891 D6 -2.74522 0.00002 0.00000 0.05216 0.05179 -2.69343 D7 -2.77360 0.00042 0.00000 0.07841 0.07839 -2.69520 D8 0.37223 -0.00054 0.00000 0.06345 0.06341 0.43564 D9 -0.08005 0.00102 0.00000 -0.01335 -0.01311 -0.09316 D10 2.64096 0.00319 0.00000 0.09213 0.09242 2.73338 D11 -1.91394 -0.00157 0.00000 0.01405 0.01376 -1.90018 D12 -2.66974 -0.00232 0.00000 0.00295 0.00319 -2.66655 D13 0.05127 -0.00015 0.00000 0.10843 0.10872 0.16000 D14 1.77956 -0.00490 0.00000 0.03035 0.03007 1.80962 D15 0.45776 0.00101 0.00000 0.07692 0.07693 0.53469 D16 -2.69561 0.00247 0.00000 0.08400 0.08400 -2.61161 D17 -2.28763 -0.00106 0.00000 -0.02093 -0.02102 -2.30865 D18 0.84219 0.00040 0.00000 -0.01385 -0.01394 0.82824 D19 2.36393 -0.01159 0.00000 0.02194 0.02200 2.38593 D20 -0.78944 -0.01013 0.00000 0.02902 0.02908 -0.76036 D21 0.67466 0.00015 0.00000 -0.01838 -0.01704 0.65762 D22 2.81485 0.00060 0.00000 -0.01901 -0.01970 2.79515 D23 -1.21586 0.00223 0.00000 0.00411 0.00156 -1.21430 D24 -1.47287 0.00052 0.00000 0.00060 0.00261 -1.47026 D25 0.66732 0.00097 0.00000 -0.00004 -0.00005 0.66727 D26 2.91980 0.00260 0.00000 0.02309 0.02121 2.94101 D27 2.80410 -0.00089 0.00000 -0.02102 -0.01846 2.78564 D28 -1.33890 -0.00044 0.00000 -0.02166 -0.02112 -1.36002 D29 0.91358 0.00119 0.00000 0.00146 0.00014 0.91372 D30 -0.41788 -0.00140 0.00000 -0.06681 -0.06687 -0.48475 D31 2.72700 0.00044 0.00000 -0.06374 -0.06395 2.66305 D32 2.73510 -0.00283 0.00000 -0.07384 -0.07379 2.66131 D33 -0.40320 -0.00099 0.00000 -0.07078 -0.07086 -0.47407 D34 -0.00332 0.00068 0.00000 -0.00758 -0.00789 -0.01121 D35 3.13366 0.00173 0.00000 0.00871 0.00844 -3.14109 D36 3.13469 -0.00133 0.00000 -0.01092 -0.01108 3.12361 D37 -0.01152 -0.00028 0.00000 0.00537 0.00526 -0.00627 D38 0.97851 0.00443 0.00000 0.04869 0.04849 1.02699 D39 -0.77795 -0.00053 0.00000 0.08562 0.08534 -0.69261 D40 2.69869 -0.00351 0.00000 -0.04780 -0.04732 2.65136 D41 3.07292 0.00417 0.00000 0.03993 0.03936 3.11227 D42 1.31646 -0.00080 0.00000 0.07686 0.07621 1.39267 D43 -1.49009 -0.00377 0.00000 -0.05656 -0.05646 -1.54654 D44 -1.20947 0.00681 0.00000 0.05845 0.05800 -1.15147 D45 -2.96593 0.00184 0.00000 0.09538 0.09486 -2.87107 D46 0.51071 -0.00113 0.00000 -0.03804 -0.03781 0.47290 D47 0.86389 -0.00100 0.00000 0.08922 0.08851 0.95240 D48 -2.67900 0.00086 0.00000 0.02806 0.02770 -2.65130 D49 -1.23009 -0.00091 0.00000 0.10567 0.10543 -1.12466 D50 1.51021 0.00095 0.00000 0.04451 0.04462 1.55483 D51 3.03735 -0.00165 0.00000 0.08952 0.08839 3.12574 D52 -0.50553 0.00021 0.00000 0.02836 0.02758 -0.47795 D53 -1.74547 -0.00771 0.00000 -0.05149 -0.05077 -1.79625 D54 1.31410 -0.00978 0.00000 -0.07364 -0.07333 1.24077 D55 2.88289 0.00345 0.00000 0.05683 0.05723 2.94012 D56 -0.34072 0.00138 0.00000 0.03468 0.03468 -0.30604 D57 0.09828 0.00018 0.00000 -0.07868 -0.07988 0.01840 D58 -3.12534 -0.00189 0.00000 -0.10084 -0.10243 3.05542 D59 0.00015 -0.00133 0.00000 -0.01623 -0.01613 -0.01598 D60 -3.05795 0.00052 0.00000 -0.00448 -0.00469 -3.06264 D61 3.05895 -0.00334 0.00000 -0.03667 -0.03651 3.02244 D62 0.00085 -0.00148 0.00000 -0.02492 -0.02507 -0.02422 D63 0.34078 0.00028 0.00000 -0.01283 -0.01270 0.32808 D64 -2.88399 -0.00154 0.00000 -0.02506 -0.02470 -2.90869 D65 3.07137 0.00152 0.00000 -0.08636 -0.08731 2.98406 D66 -0.15340 -0.00031 0.00000 -0.09860 -0.09931 -0.25271 Item Value Threshold Converged? Maximum Force 0.016624 0.000450 NO RMS Force 0.003359 0.000300 NO Maximum Displacement 0.346070 0.001800 NO RMS Displacement 0.075843 0.001200 NO Predicted change in Energy=-2.842630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007841 0.320536 0.349284 2 6 0 -1.053126 1.013575 -0.458090 3 6 0 -1.013531 2.399356 -0.567608 4 6 0 -0.009485 3.169396 0.201575 5 6 0 1.280374 2.431019 0.448625 6 6 0 1.283687 1.098988 0.510020 7 1 0 -1.434175 0.409458 -1.286782 8 1 0 -1.484646 2.919312 -1.395197 9 1 0 2.166419 3.053331 0.572924 10 1 0 2.177262 0.498838 0.685679 11 8 0 -0.163588 4.299767 0.613636 12 8 0 -0.126197 -0.781692 0.829808 13 6 0 -2.400975 1.839873 1.640255 14 1 0 -1.392683 1.907371 2.069413 15 1 0 -3.088193 1.794908 2.513145 16 6 0 -2.787366 2.971190 0.707971 17 1 0 -2.520750 3.993533 0.900739 18 6 0 -3.718686 2.462342 -0.201773 19 1 0 -4.319328 3.041336 -0.881441 20 6 0 -2.652935 0.649652 0.722836 21 1 0 -2.469099 -0.363763 1.045634 22 6 0 -3.649204 1.052607 -0.186503 23 1 0 -4.202681 0.397033 -0.836007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502600 0.000000 3 C 2.491061 1.390666 0.000000 4 C 2.852740 2.484332 1.480781 0.000000 5 C 2.466445 2.876891 2.509130 1.506642 0.000000 6 C 1.503199 2.530855 2.851219 2.460492 1.333449 7 H 2.182665 1.094023 2.157278 3.444156 3.803568 8 H 3.467617 2.167075 1.084991 2.188224 3.359084 9 H 3.489648 3.948299 3.441014 2.210414 1.089861 10 H 2.202576 3.465338 3.919676 3.485412 2.143344 11 O 3.991685 3.569164 2.393596 1.212964 2.367377 12 O 1.209866 2.396010 3.585973 4.002424 3.527783 13 C 3.126881 2.627264 2.666961 3.091384 3.914303 14 H 2.727335 2.702303 2.709185 2.644761 3.169605 15 H 4.054811 3.685134 3.763059 4.087910 4.873526 16 C 3.868824 2.863484 2.258447 2.830608 4.111636 17 H 4.493193 3.588939 2.639915 2.733950 4.134538 18 C 4.333358 3.044640 2.730506 3.797471 5.041289 19 H 5.257550 3.867702 3.382147 4.445680 5.787765 20 C 2.706951 2.021489 2.722931 3.688990 4.326590 21 H 2.662405 2.482585 3.515118 4.386952 4.714422 22 C 3.767887 2.610538 2.984250 4.228352 5.157921 23 H 4.374844 3.231508 3.775184 5.132784 5.987593 6 7 8 9 10 6 C 0.000000 7 H 3.330274 0.000000 8 H 3.821923 2.512702 0.000000 9 H 2.145374 4.838683 4.149908 0.000000 10 H 1.090647 4.115953 4.857809 2.557003 0.000000 11 O 3.514303 4.512260 2.772411 2.642763 4.464508 12 O 2.372129 2.758550 4.526971 4.475431 2.639404 13 C 3.924675 3.398284 3.349450 4.844870 4.865166 14 H 3.201272 3.675528 3.610541 4.027395 4.079606 15 H 4.859027 4.369747 4.371588 5.740996 5.722275 16 C 4.485286 3.517475 2.474487 4.956306 5.546219 17 H 4.796331 4.337221 2.738391 4.791764 5.859220 18 C 5.233461 3.257386 2.573717 5.965223 6.277349 19 H 6.091195 3.926218 2.883446 6.646821 7.150233 20 C 3.967894 2.362548 3.316975 5.387608 4.832693 21 H 4.063241 2.666289 4.207777 5.778236 4.739443 22 C 4.982039 2.555505 3.103360 6.196862 5.917353 23 H 5.692518 2.804991 3.749974 7.043184 6.559692 11 12 13 14 15 11 O 0.000000 12 O 5.086192 0.000000 13 C 3.480075 3.564273 0.000000 14 H 3.058353 3.220506 1.097901 0.000000 15 H 4.293689 4.271523 1.111857 1.756218 0.000000 16 C 2.942486 4.602258 1.516024 2.220445 2.175497 17 H 2.394247 5.342442 2.280237 2.643938 2.784923 18 C 4.084084 4.949130 2.348807 3.297964 2.865967 19 H 4.592285 5.926741 3.388590 4.307977 3.820011 20 C 4.419515 2.905958 1.523734 2.232344 2.169393 21 H 5.220203 2.389651 2.283468 2.713825 2.682671 22 C 4.830507 4.099893 2.348385 3.303282 2.855494 23 H 5.800610 4.558734 3.385233 4.314936 3.796440 16 17 18 19 20 16 C 0.000000 17 H 1.073978 0.000000 18 C 1.397826 2.234979 0.000000 19 H 2.208633 2.705130 1.076083 0.000000 20 C 2.325474 3.351218 2.297079 3.327270 0.000000 21 H 3.367079 4.360011 3.332320 4.328009 1.079354 22 C 2.285566 3.332349 1.411528 2.210667 1.407773 23 H 3.318624 4.333589 2.214047 2.647264 2.212583 21 22 23 21 H 0.000000 22 C 2.217412 0.000000 23 H 2.669211 1.076089 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234429 -1.384673 -0.129498 2 6 0 0.101844 -0.716960 -0.856971 3 6 0 0.072531 0.671944 -0.920514 4 6 0 1.079779 1.463462 -0.177773 5 6 0 2.413138 0.779263 -0.022864 6 6 0 2.480265 -0.552408 -0.007700 7 1 0 -0.294616 -1.311505 -1.685357 8 1 0 -0.464835 1.195353 -1.704406 9 1 0 3.275297 1.438407 0.077187 10 1 0 3.408244 -1.115025 0.101062 11 8 0 0.896431 2.571499 0.280396 12 8 0 1.176247 -2.506844 0.318969 13 6 0 -1.169366 -0.022947 1.335035 14 1 0 -0.143909 0.078281 1.713951 15 1 0 -1.806718 -0.128281 2.239973 16 6 0 -1.655553 1.118185 0.463386 17 1 0 -1.425888 2.145266 0.677364 18 6 0 -2.609561 0.595374 -0.414369 19 1 0 -3.271004 1.166865 -1.041939 20 6 0 -1.415087 -1.193698 0.391251 21 1 0 -1.168546 -2.207135 0.669042 22 6 0 -2.475331 -0.809272 -0.451318 23 1 0 -3.031985 -1.469077 -1.093784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291763 0.9040823 0.6084594 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2759112706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003864 -0.000799 0.006647 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.525404653861E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0013 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 0.001581860 0.001756105 -0.000207918 2 6 0.001601781 -0.007117009 -0.002422358 3 6 -0.000025017 0.007267347 0.001129093 4 6 0.001748522 0.001400653 -0.000402263 5 6 -0.000940211 -0.001459821 0.000323884 6 6 0.000059554 -0.000735036 0.000555726 7 1 -0.000663348 -0.000845039 -0.000593406 8 1 -0.000095290 0.000925298 -0.001056320 9 1 -0.000212331 -0.000036037 0.000459215 10 1 -0.000196571 0.000086060 0.000800742 11 8 -0.000132160 0.000954973 -0.001775279 12 8 0.000524198 -0.001948797 -0.000351677 13 6 0.000204336 0.000883021 0.004423131 14 1 0.000516632 -0.000115027 0.000552470 15 1 -0.000205398 0.000609352 0.000006392 16 6 0.003446110 -0.004369261 0.001749780 17 1 -0.001623113 0.002416776 0.000622025 18 6 -0.001844085 0.002219981 -0.003952216 19 1 -0.000477989 0.000548176 0.000052075 20 6 0.002425049 -0.000041988 0.003314506 21 1 0.001112360 -0.001464059 0.000201461 22 6 -0.006341995 -0.000813489 -0.003152505 23 1 -0.000462894 -0.000122180 -0.000276556 ------------------------------------------------------------------- Cartesian Forces: Max 0.007267347 RMS 0.002088058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008055079 RMS 0.001476774 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07524 -0.00015 0.00486 0.00866 0.01000 Eigenvalues --- 0.01420 0.01552 0.01752 0.01894 0.02131 Eigenvalues --- 0.02259 0.02446 0.02727 0.03103 0.03430 Eigenvalues --- 0.03524 0.03777 0.03901 0.04514 0.05286 Eigenvalues --- 0.05637 0.05867 0.06066 0.07795 0.07942 Eigenvalues --- 0.09037 0.09218 0.09646 0.10319 0.10441 Eigenvalues --- 0.11466 0.12573 0.13742 0.13916 0.15555 Eigenvalues --- 0.16623 0.17161 0.17634 0.20949 0.22094 Eigenvalues --- 0.24478 0.25377 0.25479 0.26026 0.26182 Eigenvalues --- 0.26355 0.26628 0.27275 0.27478 0.28518 Eigenvalues --- 0.31773 0.32464 0.34349 0.35553 0.36456 Eigenvalues --- 0.36951 0.39067 0.44113 0.54511 0.66849 Eigenvalues --- 0.68245 0.82130 0.83698 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D54 1 0.48703 -0.21316 -0.19928 0.19818 0.18552 D46 D50 D10 D53 D63 1 -0.17867 0.17591 0.17318 0.17167 -0.16841 RFO step: Lambda0=4.560891285D-06 Lambda=-3.06764751D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.08682988 RMS(Int)= 0.00561820 Iteration 2 RMS(Cart)= 0.01029346 RMS(Int)= 0.00135283 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00135279 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83950 0.00139 0.00000 -0.03277 -0.03155 2.80795 R2 2.84063 -0.00070 0.00000 0.00344 0.00399 2.84462 R3 2.28632 0.00158 0.00000 0.00475 0.00475 2.29107 R4 2.62798 0.00806 0.00000 -0.00559 -0.00509 2.62289 R5 2.06740 0.00115 0.00000 -0.00599 -0.00599 2.06142 R6 2.79827 0.00037 0.00000 0.02383 0.02310 2.82137 R7 2.05034 0.00129 0.00000 0.01114 0.01114 2.06148 R8 4.26785 0.00449 0.00000 -0.24666 -0.24666 4.02119 R9 2.84714 0.00075 0.00000 -0.00692 -0.00799 2.83916 R10 2.29217 0.00030 0.00000 -0.00009 -0.00009 2.29208 R11 2.51985 0.00048 0.00000 0.00072 0.00024 2.52009 R12 2.05954 -0.00014 0.00000 0.00231 0.00231 2.06185 R13 2.06102 -0.00008 0.00000 0.00122 0.00122 2.06225 R14 2.07473 0.00068 0.00000 0.00109 0.00109 2.07582 R15 2.10111 0.00011 0.00000 -0.00034 -0.00034 2.10077 R16 2.86487 0.00146 0.00000 0.01227 0.01288 2.87775 R17 2.87944 0.00173 0.00000 -0.01446 -0.01428 2.86516 R18 2.02952 0.00201 0.00000 0.00455 0.00455 2.03407 R19 2.64151 0.00387 0.00000 0.01338 0.01345 2.65496 R20 2.03350 0.00053 0.00000 0.00057 0.00057 2.03407 R21 2.66740 0.00160 0.00000 0.00212 0.00161 2.66901 R22 2.03968 0.00162 0.00000 -0.00375 -0.00375 2.03593 R23 2.66031 0.00698 0.00000 -0.01632 -0.01673 2.64357 R24 2.03351 0.00048 0.00000 0.00102 0.00102 2.03453 A1 2.00193 0.00062 0.00000 0.00717 0.00719 2.00911 A2 2.15961 -0.00002 0.00000 0.00453 0.00452 2.16413 A3 2.12158 -0.00060 0.00000 -0.01168 -0.01169 2.10989 A4 2.07353 -0.00099 0.00000 0.03618 0.03183 2.10536 A5 1.98040 0.00064 0.00000 0.02606 0.02216 2.00256 A6 2.09500 0.00033 0.00000 0.01716 0.01295 2.10795 A7 2.09047 -0.00023 0.00000 0.00370 0.00044 2.09090 A8 2.12380 -0.00023 0.00000 -0.01227 -0.01477 2.10904 A9 1.75734 0.00358 0.00000 0.04368 0.04363 1.80097 A10 2.02798 -0.00003 0.00000 -0.02557 -0.02700 2.00097 A11 1.67851 -0.00202 0.00000 0.01725 0.01775 1.69626 A12 1.53922 -0.00013 0.00000 0.04829 0.04865 1.58788 A13 1.99414 -0.00022 0.00000 0.02895 0.02508 2.01922 A14 2.18332 -0.00085 0.00000 -0.02689 -0.02498 2.15833 A15 2.10572 0.00107 0.00000 -0.00212 -0.00024 2.10548 A16 2.09351 0.00170 0.00000 0.02052 0.01707 2.11058 A17 2.02070 -0.00088 0.00000 -0.01020 -0.00848 2.01222 A18 2.16896 -0.00081 0.00000 -0.01028 -0.00857 2.16039 A19 2.10631 0.00047 0.00000 0.01185 0.01003 2.11634 A20 2.01268 -0.00023 0.00000 -0.00525 -0.00433 2.00835 A21 2.16414 -0.00023 0.00000 -0.00658 -0.00567 2.15847 A22 1.83718 -0.00014 0.00000 -0.00264 -0.00223 1.83494 A23 2.01371 0.00018 0.00000 0.00409 0.00319 2.01689 A24 2.02109 0.00069 0.00000 -0.00644 -0.00731 2.01378 A25 1.93417 0.00000 0.00000 -0.00370 -0.00419 1.92998 A26 1.91653 0.00003 0.00000 0.01118 0.01051 1.92704 A27 1.74214 -0.00077 0.00000 -0.00180 0.00069 1.74283 A28 1.52898 0.00326 0.00000 0.06934 0.06935 1.59833 A29 1.71876 -0.00178 0.00000 0.03098 0.03146 1.75021 A30 1.63438 0.00083 0.00000 0.04274 0.04337 1.67775 A31 2.13733 -0.00061 0.00000 -0.00285 -0.00771 2.12962 A32 1.87380 0.00150 0.00000 -0.00799 -0.01085 1.86295 A33 2.25073 -0.00124 0.00000 -0.02011 -0.02381 2.22693 A34 2.19826 -0.00018 0.00000 -0.00153 -0.00214 2.19612 A35 1.90046 -0.00038 0.00000 0.00090 0.00207 1.90253 A36 2.17935 0.00066 0.00000 -0.00085 -0.00152 2.17783 A37 2.12372 -0.00050 0.00000 0.02147 0.01691 2.14063 A38 1.85704 0.00067 0.00000 0.02008 0.01773 1.87476 A39 2.19255 -0.00019 0.00000 0.02778 0.02332 2.21587 A40 1.90466 -0.00127 0.00000 -0.00297 -0.00225 1.90241 A41 2.18535 0.00036 0.00000 -0.00029 -0.00070 2.18465 A42 2.18890 0.00092 0.00000 0.00456 0.00415 2.19305 D1 -0.40034 0.00076 0.00000 0.04414 0.04373 -0.35661 D2 2.20854 0.00086 0.00000 0.19260 0.19339 2.40193 D3 2.75408 0.00047 0.00000 0.04283 0.04229 2.79637 D4 -0.92023 0.00057 0.00000 0.19130 0.19195 -0.72828 D5 0.45891 -0.00117 0.00000 -0.08388 -0.08410 0.37481 D6 -2.69343 -0.00084 0.00000 -0.08118 -0.08109 -2.77452 D7 -2.69520 -0.00088 0.00000 -0.08248 -0.08258 -2.77778 D8 0.43564 -0.00055 0.00000 -0.07978 -0.07957 0.35608 D9 -0.09316 0.00098 0.00000 0.09133 0.09181 -0.00135 D10 2.73338 -0.00085 0.00000 -0.04095 -0.04037 2.69301 D11 -1.90018 0.00121 0.00000 0.04174 0.04183 -1.85835 D12 -2.66655 0.00081 0.00000 -0.07032 -0.07022 -2.73677 D13 0.16000 -0.00102 0.00000 -0.20260 -0.20240 -0.04241 D14 1.80962 0.00104 0.00000 -0.11992 -0.12021 1.68942 D15 0.53469 -0.00259 0.00000 -0.18516 -0.18487 0.34982 D16 -2.61161 -0.00220 0.00000 -0.19977 -0.19914 -2.81075 D17 -2.30865 -0.00083 0.00000 -0.06192 -0.06227 -2.37092 D18 0.82824 -0.00044 0.00000 -0.07653 -0.07654 0.75171 D19 2.38593 0.00032 0.00000 -0.12157 -0.12135 2.26458 D20 -0.76036 0.00070 0.00000 -0.13618 -0.13561 -0.89598 D21 0.65762 0.00077 0.00000 0.03115 0.03081 0.68843 D22 2.79515 0.00057 0.00000 0.04007 0.03932 2.83447 D23 -1.21430 -0.00088 0.00000 0.03646 0.03484 -1.17946 D24 -1.47026 0.00072 0.00000 0.01158 0.01266 -1.45760 D25 0.66727 0.00052 0.00000 0.02050 0.02117 0.68843 D26 2.94101 -0.00093 0.00000 0.01689 0.01669 2.95769 D27 2.78564 0.00080 0.00000 0.03193 0.03289 2.81853 D28 -1.36002 0.00059 0.00000 0.04085 0.04139 -1.31862 D29 0.91372 -0.00085 0.00000 0.03724 0.03692 0.95064 D30 -0.48475 0.00123 0.00000 0.14539 0.14628 -0.33847 D31 2.66305 0.00102 0.00000 0.13905 0.13962 2.80268 D32 2.66131 0.00087 0.00000 0.15937 0.16016 2.82147 D33 -0.47407 0.00066 0.00000 0.15303 0.15350 -0.32057 D34 -0.01121 0.00032 0.00000 -0.01566 -0.01534 -0.02656 D35 -3.14109 -0.00005 0.00000 -0.01863 -0.01864 3.12345 D36 3.12361 0.00054 0.00000 -0.00874 -0.00809 3.11552 D37 -0.00627 0.00018 0.00000 -0.01170 -0.01139 -0.01766 D38 1.02699 -0.00084 0.00000 -0.07800 -0.07768 0.94931 D39 -0.69261 -0.00078 0.00000 -0.15877 -0.15867 -0.85128 D40 2.65136 0.00100 0.00000 -0.01145 -0.01117 2.64019 D41 3.11227 -0.00090 0.00000 -0.08140 -0.08156 3.03071 D42 1.39267 -0.00084 0.00000 -0.16217 -0.16254 1.23013 D43 -1.54654 0.00094 0.00000 -0.01485 -0.01505 -1.56159 D44 -1.15147 -0.00125 0.00000 -0.07102 -0.07087 -1.22234 D45 -2.87107 -0.00119 0.00000 -0.15179 -0.15186 -3.02293 D46 0.47290 0.00059 0.00000 -0.00447 -0.00436 0.46854 D47 0.95240 -0.00031 0.00000 -0.12296 -0.12339 0.82901 D48 -2.65130 -0.00035 0.00000 0.01953 0.01922 -2.63208 D49 -1.12466 -0.00063 0.00000 -0.12355 -0.12336 -1.24802 D50 1.55483 -0.00066 0.00000 0.01893 0.01924 1.57408 D51 3.12574 -0.00026 0.00000 -0.12267 -0.12292 3.00282 D52 -0.47795 -0.00029 0.00000 0.01982 0.01969 -0.45827 D53 -1.79625 0.00229 0.00000 0.08125 0.08138 -1.71487 D54 1.24077 0.00335 0.00000 0.06614 0.06616 1.30693 D55 2.94012 -0.00147 0.00000 -0.00436 -0.00385 2.93627 D56 -0.30604 -0.00041 0.00000 -0.01946 -0.01907 -0.32512 D57 0.01840 0.00033 0.00000 0.15287 0.15185 0.17025 D58 3.05542 0.00139 0.00000 0.13776 0.13663 -3.09114 D59 -0.01598 0.00005 0.00000 0.03771 0.03759 0.02161 D60 -3.06264 -0.00019 0.00000 0.02301 0.02306 -3.03958 D61 3.02244 0.00103 0.00000 0.02276 0.02252 3.04495 D62 -0.02422 0.00079 0.00000 0.00806 0.00798 -0.01623 D63 0.32808 0.00026 0.00000 -0.03444 -0.03473 0.29335 D64 -2.90869 0.00046 0.00000 -0.02003 -0.02044 -2.92913 D65 2.98406 0.00013 0.00000 0.11303 0.11355 3.09762 D66 -0.25271 0.00033 0.00000 0.12744 0.12784 -0.12486 Item Value Threshold Converged? Maximum Force 0.008055 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.419732 0.001800 NO RMS Displacement 0.086355 0.001200 NO Predicted change in Energy=-2.590363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001105 0.316163 0.243239 2 6 0 -1.030527 1.045000 -0.539351 3 6 0 -1.040614 2.432437 -0.576532 4 6 0 -0.007302 3.202426 0.177425 5 6 0 1.235605 2.440935 0.541525 6 6 0 1.242757 1.107463 0.556446 7 1 0 -1.496532 0.461899 -1.334837 8 1 0 -1.479675 2.966058 -1.420638 9 1 0 2.104140 3.055023 0.784442 10 1 0 2.123356 0.509800 0.797831 11 8 0 -0.124406 4.372625 0.474209 12 8 0 -0.111998 -0.834595 0.607695 13 6 0 -2.359101 1.832577 1.643218 14 1 0 -1.335482 1.852295 2.041296 15 1 0 -3.018906 1.889022 2.536134 16 6 0 -2.700896 2.939016 0.654274 17 1 0 -2.481487 3.973177 0.856693 18 6 0 -3.686647 2.424103 -0.204230 19 1 0 -4.275389 2.994759 -0.901608 20 6 0 -2.706987 0.618308 0.804578 21 1 0 -2.482442 -0.387873 1.117478 22 6 0 -3.676070 1.014074 -0.123440 23 1 0 -4.263567 0.353277 -0.737703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485905 0.000000 3 C 2.497162 1.387972 0.000000 4 C 2.887025 2.493039 1.493007 0.000000 5 C 2.475403 2.872679 2.536001 1.502417 0.000000 6 C 1.505309 2.524380 2.872801 2.468841 1.333575 7 H 2.180477 1.090855 2.160071 3.466299 3.860297 8 H 3.461666 2.160755 1.090889 2.185762 3.390956 9 H 3.495284 3.952057 3.482721 2.201904 1.091084 10 H 2.202048 3.467200 3.949192 3.489246 2.140812 11 O 4.064970 3.594642 2.389106 1.212914 2.363385 12 O 1.212380 2.385852 3.596974 4.061235 3.542528 13 C 3.135287 2.673760 2.650572 3.091277 3.808640 14 H 2.716463 2.721114 2.697506 2.657241 3.034188 15 H 4.105084 3.758275 3.727952 4.044539 4.731166 16 C 3.788022 2.793236 2.127920 2.748130 3.969489 17 H 4.462436 3.553652 2.550319 2.679003 4.032849 18 C 4.271200 3.011512 2.672109 3.780083 4.978454 19 H 5.174354 3.802883 3.299340 4.407267 5.723671 20 C 2.782113 2.190600 2.824063 3.789365 4.351460 21 H 2.725430 2.627978 3.592031 4.460972 4.707202 22 C 3.760737 2.678214 3.026990 4.282436 5.157776 23 H 4.376191 3.312155 3.838789 5.202970 6.019604 6 7 8 9 10 6 C 0.000000 7 H 3.390783 0.000000 8 H 3.843810 2.505685 0.000000 9 H 2.141717 4.917364 4.208802 0.000000 10 H 1.091293 4.201685 4.892508 2.545331 0.000000 11 O 3.540789 4.522074 2.721329 2.607439 4.480913 12 O 2.368454 2.715007 4.519916 4.480138 2.615407 13 C 3.831481 3.389926 3.383102 4.706632 4.749404 14 H 3.067063 3.654779 3.639539 3.854508 3.913062 15 H 4.763588 4.397581 4.380100 5.538373 5.600607 16 C 4.349317 3.397523 2.407773 4.808198 5.403250 17 H 4.708765 4.254646 2.684055 4.677200 5.762207 18 C 5.158604 3.150416 2.577613 5.908362 6.198775 19 H 6.011468 3.784853 2.843630 6.598847 7.071566 20 C 3.987647 2.463080 3.459742 5.393044 4.831566 21 H 4.053135 2.776326 4.323937 5.744665 4.703336 22 C 4.966470 2.553970 3.212026 6.196817 5.893757 23 H 5.706420 2.832817 3.878541 7.082658 6.570780 11 12 13 14 15 11 O 0.000000 12 O 5.208946 0.000000 13 C 3.579425 3.638075 0.000000 14 H 3.205390 3.281997 1.098476 0.000000 15 H 4.335660 4.425729 1.111677 1.755030 0.000000 16 C 2.953973 4.576539 1.522840 2.229159 2.178306 17 H 2.421091 5.365739 2.283806 2.686029 2.730026 18 C 4.116622 4.904738 2.350606 3.301110 2.870851 19 H 4.584980 5.854552 3.391013 4.313810 3.823542 20 C 4.568782 2.980547 1.516177 2.221085 2.170320 21 H 5.351306 2.465451 2.285173 2.680916 2.735804 22 C 4.924567 4.081023 2.350624 3.296520 2.875888 23 H 5.895468 4.522904 3.388821 4.306225 3.824357 16 17 18 19 20 16 C 0.000000 17 H 1.076384 0.000000 18 C 1.404944 2.231053 0.000000 19 H 2.214250 2.695739 1.076383 0.000000 20 C 2.325578 3.362843 2.288739 3.319409 0.000000 21 H 3.366076 4.368841 3.332301 4.328229 1.077370 22 C 2.293731 3.338260 1.412381 2.210846 1.398917 23 H 3.326498 4.338385 2.214893 2.646589 2.207219 21 22 23 21 H 0.000000 22 C 2.220378 0.000000 23 H 2.676454 1.076627 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144784 -1.452064 -0.190591 2 6 0 0.084790 -0.694780 -0.905328 3 6 0 0.084726 0.693192 -0.904714 4 6 0 1.157739 1.434905 -0.178372 5 6 0 2.409460 0.654853 0.107926 6 6 0 2.406035 -0.678548 0.086667 7 1 0 -0.421837 -1.252634 -1.694056 8 1 0 -0.387778 1.252746 -1.713218 9 1 0 3.293299 1.255829 0.327292 10 1 0 3.291633 -1.288888 0.271391 11 8 0 1.064138 2.597403 0.154794 12 8 0 1.038681 -2.611476 0.147601 13 6 0 -1.136387 0.042625 1.356078 14 1 0 -0.095583 0.044125 1.707323 15 1 0 -1.754372 0.079486 2.279421 16 6 0 -1.513489 1.178013 0.413883 17 1 0 -1.276379 2.204673 0.633775 18 6 0 -2.541598 0.693778 -0.412179 19 1 0 -3.156632 1.287435 -1.066323 20 6 0 -1.532310 -1.145823 0.501895 21 1 0 -1.302254 -2.161741 0.777051 22 6 0 -2.539250 -0.717967 -0.369875 23 1 0 -3.159647 -1.357547 -0.974169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954772 0.9176567 0.6057000 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7023449631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.000123 -0.002055 0.026285 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.503818750562E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 1.0012 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 0.001016460 0.000845843 0.001257673 2 6 0.003371386 -0.001363619 -0.004463102 3 6 0.005084584 0.000786270 -0.003535358 4 6 0.000766534 0.001981007 0.001002259 5 6 -0.000961568 -0.001877218 -0.000685159 6 6 -0.000065275 -0.000140614 0.000525073 7 1 -0.001058911 -0.000551135 0.000386154 8 1 -0.000890782 0.000710314 -0.000220711 9 1 -0.000119654 0.000081222 0.000232305 10 1 -0.000213166 -0.000007074 0.000951176 11 8 -0.000096012 0.000175979 -0.001121384 12 8 0.000569012 -0.000841483 -0.000809649 13 6 0.002116728 0.000718366 0.002190161 14 1 0.000357393 0.000146142 0.000522414 15 1 -0.000521111 0.000319672 -0.000440716 16 6 -0.005394269 -0.003913095 0.003952899 17 1 -0.000278687 0.001442372 -0.000411912 18 6 0.001760211 0.006595157 -0.002095471 19 1 -0.000417569 0.000575490 0.000465501 20 6 -0.003476000 0.000005452 0.002942960 21 1 0.001393326 -0.000483603 -0.000509603 22 6 -0.002840759 -0.005221905 0.000211275 23 1 -0.000101871 0.000016460 -0.000346785 ------------------------------------------------------------------- Cartesian Forces: Max 0.006595157 RMS 0.002002381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009572027 RMS 0.001483285 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09637 0.00230 0.00464 0.00873 0.00956 Eigenvalues --- 0.01434 0.01593 0.01777 0.02023 0.02232 Eigenvalues --- 0.02349 0.02507 0.02755 0.03100 0.03439 Eigenvalues --- 0.03616 0.03805 0.03952 0.04536 0.05314 Eigenvalues --- 0.05692 0.05838 0.06062 0.07626 0.08126 Eigenvalues --- 0.08937 0.09197 0.09664 0.10326 0.10452 Eigenvalues --- 0.11521 0.12883 0.13966 0.14337 0.15616 Eigenvalues --- 0.16682 0.17295 0.17853 0.21094 0.22427 Eigenvalues --- 0.24497 0.25391 0.25631 0.26055 0.26200 Eigenvalues --- 0.26357 0.26628 0.27319 0.27514 0.28541 Eigenvalues --- 0.31952 0.32542 0.34344 0.35702 0.36797 Eigenvalues --- 0.37011 0.39105 0.44190 0.55267 0.66782 Eigenvalues --- 0.68413 0.82191 0.83738 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D54 1 0.49188 -0.21830 0.19430 -0.19420 0.18102 D46 D53 D10 D50 D63 1 -0.17191 0.17162 0.17092 0.17002 -0.16556 RFO step: Lambda0=8.402645177D-04 Lambda=-1.55974535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04654267 RMS(Int)= 0.00100682 Iteration 2 RMS(Cart)= 0.00147987 RMS(Int)= 0.00022722 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00022722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80795 0.00145 0.00000 -0.00303 -0.00298 2.80497 R2 2.84462 -0.00098 0.00000 -0.00395 -0.00395 2.84067 R3 2.29107 0.00050 0.00000 0.00276 0.00276 2.29383 R4 2.62289 0.00249 0.00000 0.02634 0.02631 2.64920 R5 2.06142 0.00047 0.00000 -0.00349 -0.00349 2.05793 R6 2.82137 0.00063 0.00000 0.00397 0.00390 2.82527 R7 2.06148 0.00088 0.00000 0.00149 0.00149 2.06297 R8 4.02119 0.00957 0.00000 -0.07747 -0.07747 3.94372 R9 2.83916 0.00041 0.00000 -0.00230 -0.00228 2.83688 R10 2.29208 -0.00010 0.00000 0.00003 0.00003 2.29211 R11 2.52009 -0.00047 0.00000 -0.00273 -0.00272 2.51737 R12 2.06185 0.00000 0.00000 0.00155 0.00155 2.06340 R13 2.06225 0.00004 0.00000 0.00083 0.00083 2.06308 R14 2.07582 0.00052 0.00000 0.00022 0.00022 2.07604 R15 2.10077 -0.00003 0.00000 0.00111 0.00111 2.10188 R16 2.87775 0.00114 0.00000 -0.00024 -0.00023 2.87752 R17 2.86516 0.00129 0.00000 0.00048 0.00039 2.86555 R18 2.03407 0.00125 0.00000 0.00617 0.00617 2.04024 R19 2.65496 -0.00062 0.00000 0.01348 0.01357 2.66853 R20 2.03407 0.00023 0.00000 -0.00038 -0.00038 2.03369 R21 2.66901 0.00490 0.00000 -0.00477 -0.00471 2.66430 R22 2.03593 0.00059 0.00000 0.00180 0.00180 2.03774 R23 2.64357 0.00195 0.00000 0.01626 0.01620 2.65977 R24 2.03453 0.00024 0.00000 -0.00068 -0.00068 2.03386 A1 2.00911 0.00046 0.00000 0.01105 0.01038 2.01950 A2 2.16413 -0.00008 0.00000 -0.00468 -0.00434 2.15978 A3 2.10989 -0.00038 0.00000 -0.00638 -0.00604 2.10384 A4 2.10536 -0.00038 0.00000 0.00532 0.00445 2.10981 A5 2.00256 0.00042 0.00000 0.00682 0.00716 2.00971 A6 2.10795 0.00026 0.00000 -0.00312 -0.00292 2.10502 A7 2.09090 -0.00025 0.00000 -0.00274 -0.00325 2.08765 A8 2.10904 -0.00032 0.00000 -0.01155 -0.01141 2.09763 A9 1.80097 0.00442 0.00000 -0.00024 -0.00026 1.80071 A10 2.00097 0.00026 0.00000 0.00543 0.00552 2.00650 A11 1.69626 -0.00323 0.00000 -0.00491 -0.00470 1.69156 A12 1.58788 -0.00070 0.00000 0.02701 0.02697 1.61485 A13 2.01922 -0.00035 0.00000 0.00829 0.00748 2.02669 A14 2.15833 -0.00049 0.00000 -0.00844 -0.00810 2.15023 A15 2.10548 0.00083 0.00000 0.00044 0.00078 2.10626 A16 2.11058 0.00131 0.00000 0.01251 0.01185 2.12243 A17 2.01222 -0.00075 0.00000 -0.00751 -0.00720 2.00501 A18 2.16039 -0.00056 0.00000 -0.00499 -0.00468 2.15571 A19 2.11634 -0.00017 0.00000 0.00396 0.00327 2.11961 A20 2.00835 0.00009 0.00000 -0.00146 -0.00113 2.00722 A21 2.15847 0.00008 0.00000 -0.00244 -0.00211 2.15636 A22 1.83494 0.00018 0.00000 0.00576 0.00577 1.84072 A23 2.01689 -0.00013 0.00000 0.00600 0.00600 2.02290 A24 2.01378 0.00095 0.00000 0.00969 0.00978 2.02356 A25 1.92998 -0.00035 0.00000 -0.00830 -0.00833 1.92165 A26 1.92704 -0.00092 0.00000 -0.00315 -0.00334 1.92371 A27 1.74283 0.00016 0.00000 -0.01154 -0.01160 1.73123 A28 1.59833 0.00391 0.00000 0.02652 0.02633 1.62466 A29 1.75021 -0.00318 0.00000 0.00406 0.00406 1.75427 A30 1.67775 0.00131 0.00000 0.01267 0.01263 1.69038 A31 2.12962 -0.00042 0.00000 0.00664 0.00617 2.13579 A32 1.86295 0.00083 0.00000 0.00189 0.00161 1.86457 A33 2.22693 -0.00085 0.00000 -0.02350 -0.02360 2.20332 A34 2.19612 -0.00054 0.00000 -0.01198 -0.01225 2.18387 A35 1.90253 -0.00006 0.00000 -0.00261 -0.00264 1.89989 A36 2.17783 0.00076 0.00000 0.01823 0.01803 2.19586 A37 2.14063 -0.00025 0.00000 0.00353 0.00357 2.14420 A38 1.87476 0.00044 0.00000 0.00231 0.00202 1.87678 A39 2.21587 -0.00001 0.00000 -0.00019 -0.00013 2.21574 A40 1.90241 -0.00121 0.00000 -0.00770 -0.00774 1.89467 A41 2.18465 0.00037 0.00000 0.00549 0.00543 2.19008 A42 2.19305 0.00087 0.00000 0.00098 0.00096 2.19401 D1 -0.35661 0.00030 0.00000 0.03511 0.03520 -0.32141 D2 2.40193 0.00118 0.00000 0.05893 0.05912 2.46105 D3 2.79637 0.00007 0.00000 0.03575 0.03576 2.83213 D4 -0.72828 0.00096 0.00000 0.05957 0.05969 -0.66859 D5 0.37481 -0.00097 0.00000 -0.07698 -0.07705 0.29776 D6 -2.77452 -0.00075 0.00000 -0.06830 -0.06824 -2.84276 D7 -2.77778 -0.00075 0.00000 -0.07759 -0.07759 -2.85537 D8 0.35608 -0.00053 0.00000 -0.06891 -0.06878 0.28730 D9 -0.00135 0.00086 0.00000 0.04044 0.04052 0.03917 D10 2.69301 0.00009 0.00000 0.01903 0.01919 2.71220 D11 -1.85835 0.00198 0.00000 0.04774 0.04776 -1.81059 D12 -2.73677 -0.00010 0.00000 0.01286 0.01298 -2.72379 D13 -0.04241 -0.00087 0.00000 -0.00855 -0.00835 -0.05076 D14 1.68942 0.00102 0.00000 0.02016 0.02022 1.70964 D15 0.34982 -0.00175 0.00000 -0.07959 -0.07948 0.27034 D16 -2.81075 -0.00157 0.00000 -0.06225 -0.06213 -2.87288 D17 -2.37092 -0.00090 0.00000 -0.05541 -0.05519 -2.42611 D18 0.75171 -0.00072 0.00000 -0.03807 -0.03784 0.71386 D19 2.26458 0.00136 0.00000 -0.08402 -0.08393 2.18066 D20 -0.89598 0.00154 0.00000 -0.06668 -0.06658 -0.96256 D21 0.68843 0.00036 0.00000 -0.00596 -0.00612 0.68231 D22 2.83447 0.00037 0.00000 0.00767 0.00742 2.84189 D23 -1.17946 -0.00103 0.00000 -0.01185 -0.01220 -1.19166 D24 -1.45760 0.00046 0.00000 -0.00118 -0.00088 -1.45848 D25 0.68843 0.00047 0.00000 0.01246 0.01266 0.70109 D26 2.95769 -0.00093 0.00000 -0.00706 -0.00696 2.95074 D27 2.81853 0.00056 0.00000 -0.01026 -0.01011 2.80841 D28 -1.31862 0.00057 0.00000 0.00338 0.00343 -1.31520 D29 0.95064 -0.00083 0.00000 -0.01615 -0.01619 0.93445 D30 -0.33847 0.00074 0.00000 0.03644 0.03683 -0.30164 D31 2.80268 0.00072 0.00000 0.04569 0.04597 2.84865 D32 2.82147 0.00058 0.00000 0.01978 0.02006 2.84153 D33 -0.32057 0.00057 0.00000 0.02902 0.02920 -0.29136 D34 -0.02656 0.00048 0.00000 0.04003 0.04021 0.01365 D35 3.12345 0.00024 0.00000 0.03058 0.03062 -3.12912 D36 3.11552 0.00049 0.00000 0.02998 0.03026 -3.13741 D37 -0.01766 0.00025 0.00000 0.02053 0.02067 0.00301 D38 0.94931 -0.00142 0.00000 0.01172 0.01176 0.96107 D39 -0.85128 -0.00009 0.00000 -0.01148 -0.01165 -0.86293 D40 2.64019 0.00120 0.00000 0.03322 0.03328 2.67347 D41 3.03071 -0.00154 0.00000 0.01716 0.01717 3.04788 D42 1.23013 -0.00021 0.00000 -0.00604 -0.00624 1.22388 D43 -1.56159 0.00108 0.00000 0.03867 0.03869 -1.52290 D44 -1.22234 -0.00263 0.00000 0.00462 0.00462 -1.21772 D45 -3.02293 -0.00130 0.00000 -0.01858 -0.01879 -3.04172 D46 0.46854 -0.00001 0.00000 0.02612 0.02614 0.49468 D47 0.82901 -0.00070 0.00000 -0.05281 -0.05279 0.77622 D48 -2.63208 -0.00015 0.00000 -0.03614 -0.03620 -2.66828 D49 -1.24802 -0.00090 0.00000 -0.06464 -0.06461 -1.31263 D50 1.57408 -0.00035 0.00000 -0.04797 -0.04802 1.52605 D51 3.00282 -0.00024 0.00000 -0.04826 -0.04827 2.95455 D52 -0.45827 0.00031 0.00000 -0.03158 -0.03168 -0.48995 D53 -1.71487 0.00317 0.00000 -0.01538 -0.01512 -1.72999 D54 1.30693 0.00460 0.00000 0.01842 0.01831 1.32524 D55 2.93627 -0.00145 0.00000 -0.04742 -0.04701 2.88926 D56 -0.32512 -0.00003 0.00000 -0.01361 -0.01358 -0.33870 D57 0.17025 -0.00021 0.00000 -0.00788 -0.00803 0.16222 D58 -3.09114 0.00121 0.00000 0.02592 0.02540 -3.06574 D59 0.02161 0.00024 0.00000 -0.00826 -0.00829 0.01331 D60 -3.03958 -0.00021 0.00000 0.00781 0.00777 -3.03181 D61 3.04495 0.00154 0.00000 0.02257 0.02285 3.06780 D62 -0.01623 0.00109 0.00000 0.03864 0.03891 0.02268 D63 0.29335 -0.00042 0.00000 0.02659 0.02673 0.32008 D64 -2.92913 0.00001 0.00000 0.01068 0.01087 -2.91826 D65 3.09762 0.00011 0.00000 0.04511 0.04510 -3.14047 D66 -0.12486 0.00054 0.00000 0.02920 0.02924 -0.09562 Item Value Threshold Converged? Maximum Force 0.009572 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.262366 0.001800 NO RMS Displacement 0.046632 0.001200 NO Predicted change in Energy=-4.343590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015431 0.315547 0.223788 2 6 0 -1.033516 1.043994 -0.573770 3 6 0 -1.056038 2.445378 -0.604285 4 6 0 -0.011169 3.217339 0.135690 5 6 0 1.200233 2.443263 0.568059 6 6 0 1.197400 1.112015 0.616653 7 1 0 -1.499730 0.464481 -1.369225 8 1 0 -1.501336 2.968844 -1.452491 9 1 0 2.062535 3.054684 0.841663 10 1 0 2.055732 0.518100 0.936669 11 8 0 -0.110632 4.400464 0.383730 12 8 0 -0.117863 -0.850728 0.544287 13 6 0 -2.314862 1.819036 1.640523 14 1 0 -1.292427 1.833570 2.042170 15 1 0 -2.982902 1.882825 2.527534 16 6 0 -2.655535 2.922726 0.648313 17 1 0 -2.446572 3.963193 0.846812 18 6 0 -3.678435 2.421070 -0.186025 19 1 0 -4.290889 3.016131 -0.840982 20 6 0 -2.678714 0.613299 0.795994 21 1 0 -2.425506 -0.396256 1.077894 22 6 0 -3.684571 1.013614 -0.103461 23 1 0 -4.290837 0.355378 -0.701394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484328 0.000000 3 C 2.510925 1.401897 0.000000 4 C 2.903132 2.504387 1.495071 0.000000 5 C 2.474578 2.872518 2.542667 1.501211 0.000000 6 C 1.503217 2.529569 2.889035 2.474743 1.332137 7 H 2.182434 1.089009 2.169320 3.472580 3.867616 8 H 3.472435 2.167037 1.091677 2.191954 3.414283 9 H 3.493220 3.953714 3.491062 2.196612 1.091906 10 H 2.199760 3.478713 3.971404 3.492784 2.138692 11 O 4.089155 3.610320 2.385860 1.212931 2.362833 12 O 1.213840 2.382948 3.614374 4.089927 3.548001 13 C 3.091116 2.673131 2.648793 3.086547 3.727698 14 H 2.691027 2.744742 2.726520 2.681623 2.959406 15 H 4.070564 3.757903 3.719888 4.041417 4.653199 16 C 3.734669 2.766598 2.086925 2.709658 3.886293 17 H 4.427632 3.540692 2.518537 2.644462 3.960692 18 C 4.244852 3.007038 2.655655 3.766482 4.936653 19 H 5.167827 3.817225 3.293334 4.394358 5.697895 20 C 2.740283 2.183673 2.819641 3.785871 4.294992 21 H 2.654171 2.596142 3.574920 4.446891 4.633442 22 C 3.749264 2.692621 3.034792 4.290394 5.133824 23 H 4.374545 3.331759 3.852461 5.216041 6.010210 6 7 8 9 10 6 C 0.000000 7 H 3.411381 0.000000 8 H 3.874576 2.505747 0.000000 9 H 2.138470 4.928176 4.239302 0.000000 10 H 1.091733 4.238082 4.936290 2.538372 0.000000 11 O 3.546702 4.527075 2.712066 2.596821 4.480137 12 O 2.363792 2.702010 4.526615 4.482724 2.598493 13 C 3.726146 3.399682 3.398619 4.618074 4.614101 14 H 2.958374 3.681711 3.680372 3.766710 3.763345 15 H 4.660530 4.404116 4.383501 5.447188 5.457212 16 C 4.257321 3.383684 2.397432 4.723873 5.297302 17 H 4.632572 4.248331 2.677498 4.599724 5.669875 18 C 5.111915 3.158315 2.577548 5.866545 6.145113 19 H 5.989297 3.818446 2.856184 6.572578 7.048391 20 C 3.912178 2.469883 3.462730 5.333094 4.737492 21 H 3.951338 2.754327 4.310549 5.666331 4.575750 22 C 4.935776 2.584035 3.226348 6.171584 5.854783 23 H 5.694777 2.871964 3.895595 7.073373 6.556574 11 12 13 14 15 11 O 0.000000 12 O 5.253650 0.000000 13 C 3.619659 3.627144 0.000000 14 H 3.276584 3.290700 1.098592 0.000000 15 H 4.379993 4.428773 1.112267 1.759464 0.000000 16 C 2.954698 4.548577 1.522718 2.233195 2.172565 17 H 2.421212 5.356140 2.290139 2.701152 2.727712 18 C 4.119690 4.890366 2.357553 3.317083 2.852522 19 H 4.570651 5.855400 3.390515 4.324557 3.787099 20 C 4.594304 2.960521 1.516383 2.227961 2.168515 21 H 5.371129 2.411742 2.288299 2.680639 2.757963 22 C 4.947843 4.076365 2.359298 3.316385 2.858321 23 H 5.917290 4.518863 3.395783 4.324657 3.803914 16 17 18 19 20 16 C 0.000000 17 H 1.079647 0.000000 18 C 1.412128 2.227640 0.000000 19 H 2.213845 2.673402 1.076182 0.000000 20 C 2.314261 3.358313 2.287322 3.324516 0.000000 21 H 3.354564 4.365620 3.332363 4.336603 1.078324 22 C 2.295384 3.337015 1.409888 2.218475 1.407488 23 H 3.329744 4.337577 2.215338 2.664412 2.215318 21 22 23 21 H 0.000000 22 C 2.229031 0.000000 23 H 2.685196 1.076270 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099634 -1.472066 -0.211675 2 6 0 0.065084 -0.689363 -0.933001 3 6 0 0.079231 0.712321 -0.913084 4 6 0 1.178568 1.429959 -0.197758 5 6 0 2.387609 0.610055 0.148089 6 6 0 2.350907 -0.721575 0.149909 7 1 0 -0.453860 -1.227454 -1.724895 8 1 0 -0.391356 1.277509 -1.719849 9 1 0 3.278198 1.188951 0.401051 10 1 0 3.206978 -1.348415 0.406998 11 8 0 1.123152 2.605410 0.096258 12 8 0 0.980845 -2.646257 0.072179 13 6 0 -1.088404 0.036861 1.366497 14 1 0 -0.048074 0.010719 1.718543 15 1 0 -1.711699 0.085278 2.286441 16 6 0 -1.445576 1.184283 0.431338 17 1 0 -1.199250 2.211170 0.655983 18 6 0 -2.520102 0.739561 -0.369736 19 1 0 -3.146496 1.373489 -0.973005 20 6 0 -1.524480 -1.127653 0.498647 21 1 0 -1.285730 -2.152926 0.732301 22 6 0 -2.560563 -0.669355 -0.336527 23 1 0 -3.212133 -1.289721 -0.927254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1823937 0.9329033 0.6097270 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1607887809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.003010 -0.003312 0.009344 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.498916300205E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0012 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 0.000928562 0.000789517 -0.000816040 2 6 -0.001580969 0.002498037 0.002020124 3 6 0.000259232 -0.003367587 0.001732478 4 6 -0.000599575 -0.000376848 -0.000530481 5 6 -0.000135056 0.000999075 0.000014435 6 6 -0.000067782 -0.000779589 -0.000070847 7 1 -0.000492525 -0.000276627 -0.000303717 8 1 0.000513123 0.000424911 -0.000503125 9 1 -0.000041834 0.000088179 0.000507823 10 1 -0.000042148 -0.000061873 0.000392946 11 8 0.000426793 0.000857124 -0.001078529 12 8 0.000387843 -0.000865770 -0.000846290 13 6 -0.000396708 0.000507843 0.001234243 14 1 -0.000019032 -0.000083376 -0.000093601 15 1 0.000112989 0.000093445 0.000116961 16 6 0.002014826 -0.000792302 0.000047501 17 1 -0.000460039 0.000400482 0.000453564 18 6 -0.001441001 0.000507802 -0.000205215 19 1 -0.000065956 -0.000472670 -0.000547267 20 6 0.001554987 -0.000157290 -0.001888120 21 1 -0.000706417 -0.000441807 0.000544339 22 6 0.000004833 0.000555070 -0.000343370 23 1 -0.000154146 -0.000045744 0.000162189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367587 RMS 0.000890103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117756 RMS 0.000437808 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 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10189 -0.00259 0.00059 0.00464 0.00879 Eigenvalues --- 0.01251 0.01611 0.01840 0.02032 0.02215 Eigenvalues --- 0.02397 0.02751 0.02834 0.03122 0.03434 Eigenvalues --- 0.03646 0.03814 0.03973 0.04469 0.05316 Eigenvalues --- 0.05827 0.05969 0.06234 0.07589 0.08106 Eigenvalues --- 0.08857 0.09204 0.09636 0.10335 0.10451 Eigenvalues --- 0.11540 0.12992 0.14060 0.14365 0.15639 Eigenvalues --- 0.16694 0.17340 0.17792 0.21163 0.22516 Eigenvalues --- 0.24507 0.25399 0.25703 0.26074 0.26206 Eigenvalues --- 0.26357 0.26628 0.27339 0.27531 0.28550 Eigenvalues --- 0.32040 0.32592 0.34358 0.35784 0.36942 Eigenvalues --- 0.37073 0.39143 0.44241 0.55875 0.66777 Eigenvalues --- 0.68498 0.82225 0.83750 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D10 1 0.53080 -0.21718 0.19368 -0.18877 0.17751 D54 D46 D50 D63 D53 1 0.17557 -0.17343 0.16874 -0.16297 0.16100 RFO step: Lambda0=2.269738675D-05 Lambda=-3.38655684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10007273 RMS(Int)= 0.00934599 Iteration 2 RMS(Cart)= 0.01217792 RMS(Int)= 0.00141102 Iteration 3 RMS(Cart)= 0.00017086 RMS(Int)= 0.00140195 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00140195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80497 0.00026 0.00000 0.00455 0.00355 2.80853 R2 2.84067 0.00004 0.00000 -0.00330 -0.00430 2.83637 R3 2.29383 0.00058 0.00000 0.00179 0.00179 2.29562 R4 2.64920 -0.00212 0.00000 -0.03826 -0.03827 2.61093 R5 2.05793 0.00058 0.00000 0.00748 0.00748 2.06541 R6 2.82527 -0.00048 0.00000 -0.01409 -0.01310 2.81218 R7 2.06297 0.00039 0.00000 -0.00129 -0.00129 2.06168 R8 3.94372 -0.00064 0.00000 0.10996 0.10996 4.05368 R9 2.83688 -0.00019 0.00000 -0.00283 -0.00182 2.83505 R10 2.29211 0.00058 0.00000 0.00358 0.00358 2.29569 R11 2.51737 0.00081 0.00000 0.00080 0.00080 2.51817 R12 2.06340 0.00014 0.00000 0.00182 0.00182 2.06523 R13 2.06308 0.00012 0.00000 0.00143 0.00143 2.06451 R14 2.07604 -0.00005 0.00000 0.00227 0.00227 2.07831 R15 2.10188 0.00003 0.00000 -0.00067 -0.00067 2.10121 R16 2.87752 0.00012 0.00000 -0.00507 -0.00488 2.87264 R17 2.86555 0.00100 0.00000 0.00219 0.00217 2.86772 R18 2.04024 0.00038 0.00000 -0.00526 -0.00526 2.03497 R19 2.66853 0.00130 0.00000 -0.00782 -0.00760 2.66094 R20 2.03369 0.00011 0.00000 0.00109 0.00109 2.03478 R21 2.66430 -0.00049 0.00000 0.00236 0.00225 2.66655 R22 2.03774 0.00039 0.00000 0.00019 0.00019 2.03792 R23 2.65977 0.00027 0.00000 -0.01336 -0.01364 2.64612 R24 2.03386 0.00002 0.00000 0.00125 0.00125 2.03511 A1 2.01950 0.00021 0.00000 0.02581 0.01854 2.03804 A2 2.15978 -0.00021 0.00000 -0.01959 -0.01609 2.14370 A3 2.10384 0.00000 0.00000 -0.00647 -0.00294 2.10090 A4 2.10981 -0.00009 0.00000 0.01627 0.00946 2.11928 A5 2.00971 0.00004 0.00000 -0.02420 -0.02158 1.98813 A6 2.10502 -0.00017 0.00000 -0.01180 -0.00970 2.09532 A7 2.08765 0.00071 0.00000 0.01983 0.01675 2.10440 A8 2.09763 -0.00003 0.00000 0.00817 0.00855 2.10617 A9 1.80071 -0.00039 0.00000 -0.01033 -0.00949 1.79122 A10 2.00650 -0.00077 0.00000 0.00104 0.00098 2.00748 A11 1.69156 0.00034 0.00000 -0.04419 -0.04322 1.64834 A12 1.61485 0.00017 0.00000 -0.01148 -0.01179 1.60306 A13 2.02669 0.00012 0.00000 0.01434 0.01139 2.03808 A14 2.15023 -0.00021 0.00000 -0.00793 -0.00648 2.14375 A15 2.10626 0.00009 0.00000 -0.00640 -0.00495 2.10131 A16 2.12243 -0.00036 0.00000 0.00849 0.00434 2.12677 A17 2.00501 0.00019 0.00000 -0.00491 -0.00284 2.00217 A18 2.15571 0.00018 0.00000 -0.00364 -0.00157 2.15413 A19 2.11961 -0.00024 0.00000 0.00966 0.00356 2.12317 A20 2.00722 0.00010 0.00000 -0.00482 -0.00179 2.00543 A21 2.15636 0.00013 0.00000 -0.00485 -0.00181 2.15455 A22 1.84072 -0.00011 0.00000 0.01054 0.01065 1.85137 A23 2.02290 0.00023 0.00000 -0.01114 -0.01137 2.01153 A24 2.02356 -0.00001 0.00000 -0.00145 -0.00172 2.02184 A25 1.92165 0.00006 0.00000 0.00153 0.00141 1.92307 A26 1.92371 0.00033 0.00000 -0.00277 -0.00292 1.92079 A27 1.73123 -0.00048 0.00000 0.00259 0.00322 1.73445 A28 1.62466 -0.00026 0.00000 -0.03521 -0.03538 1.58928 A29 1.75427 0.00053 0.00000 0.00004 0.00041 1.75467 A30 1.69038 -0.00021 0.00000 -0.03824 -0.03820 1.65218 A31 2.13579 0.00004 0.00000 0.01042 0.00955 2.14534 A32 1.86457 0.00025 0.00000 0.00191 0.00100 1.86556 A33 2.20332 -0.00034 0.00000 0.01681 0.01589 2.21921 A34 2.18387 0.00076 0.00000 0.02343 0.02300 2.20687 A35 1.89989 -0.00028 0.00000 -0.00303 -0.00254 1.89736 A36 2.19586 -0.00050 0.00000 -0.02229 -0.02261 2.17325 A37 2.14420 0.00000 0.00000 0.00092 0.00024 2.14443 A38 1.87678 0.00012 0.00000 -0.00177 -0.00221 1.87458 A39 2.21574 -0.00026 0.00000 -0.01571 -0.01613 2.19961 A40 1.89467 0.00026 0.00000 0.00578 0.00586 1.90053 A41 2.19008 -0.00007 0.00000 -0.00575 -0.00584 2.18424 A42 2.19401 -0.00018 0.00000 -0.00102 -0.00106 2.19294 D1 -0.32141 0.00089 0.00000 0.22295 0.22383 -0.09758 D2 2.46105 0.00018 0.00000 0.16197 0.16249 2.62354 D3 2.83213 0.00087 0.00000 0.24675 0.24728 3.07941 D4 -0.66859 0.00016 0.00000 0.18577 0.18593 -0.48266 D5 0.29776 -0.00066 0.00000 -0.23138 -0.23112 0.06664 D6 -2.84276 -0.00053 0.00000 -0.22220 -0.22217 -3.06492 D7 -2.85537 -0.00064 0.00000 -0.25447 -0.25406 -3.10943 D8 0.28730 -0.00051 0.00000 -0.24528 -0.24510 0.04220 D9 0.03917 -0.00047 0.00000 -0.05473 -0.05475 -0.01559 D10 2.71220 -0.00087 0.00000 0.01552 0.01510 2.72731 D11 -1.81059 -0.00092 0.00000 -0.00207 -0.00231 -1.81289 D12 -2.72379 0.00023 0.00000 0.01164 0.01234 -2.71145 D13 -0.05076 -0.00017 0.00000 0.08189 0.08220 0.03144 D14 1.70964 -0.00022 0.00000 0.06430 0.06479 1.77443 D15 0.27034 -0.00023 0.00000 -0.11597 -0.11636 0.15398 D16 -2.87288 -0.00043 0.00000 -0.10503 -0.10533 -2.97821 D17 -2.42611 -0.00002 0.00000 -0.18423 -0.18414 -2.61025 D18 0.71386 -0.00021 0.00000 -0.17329 -0.17311 0.54075 D19 2.18066 -0.00024 0.00000 -0.15034 -0.15055 2.03011 D20 -0.96256 -0.00044 0.00000 -0.13939 -0.13952 -1.10208 D21 0.68231 0.00004 0.00000 -0.04818 -0.04848 0.63383 D22 2.84189 0.00012 0.00000 -0.04652 -0.04733 2.79455 D23 -1.19166 -0.00016 0.00000 -0.04149 -0.04271 -1.23437 D24 -1.45848 -0.00073 0.00000 -0.05060 -0.04920 -1.50768 D25 0.70109 -0.00065 0.00000 -0.04893 -0.04805 0.65304 D26 2.95074 -0.00093 0.00000 -0.04390 -0.04343 2.90731 D27 2.80841 -0.00002 0.00000 -0.04515 -0.04481 2.76361 D28 -1.31520 0.00006 0.00000 -0.04348 -0.04366 -1.35886 D29 0.93445 -0.00021 0.00000 -0.03845 -0.03904 0.89541 D30 -0.30164 0.00068 0.00000 0.11426 0.11421 -0.18743 D31 2.84865 0.00043 0.00000 0.12054 0.12053 2.96918 D32 2.84153 0.00087 0.00000 0.10362 0.10346 2.94499 D33 -0.29136 0.00062 0.00000 0.10990 0.10979 -0.18157 D34 0.01365 -0.00014 0.00000 0.06359 0.06345 0.07710 D35 -3.12912 -0.00028 0.00000 0.05360 0.05372 -3.07540 D36 -3.13741 0.00013 0.00000 0.05676 0.05656 -3.08085 D37 0.00301 -0.00002 0.00000 0.04677 0.04683 0.04984 D38 0.96107 0.00019 0.00000 0.03886 0.03888 0.99995 D39 -0.86293 -0.00028 0.00000 0.06007 0.06019 -0.80273 D40 2.67347 -0.00009 0.00000 -0.01211 -0.01202 2.66146 D41 3.04788 0.00026 0.00000 0.04610 0.04598 3.09387 D42 1.22388 -0.00021 0.00000 0.06731 0.06730 1.29118 D43 -1.52290 -0.00002 0.00000 -0.00487 -0.00491 -1.52782 D44 -1.21772 0.00041 0.00000 0.04479 0.04478 -1.17294 D45 -3.04172 -0.00006 0.00000 0.06600 0.06609 -2.97563 D46 0.49468 0.00013 0.00000 -0.00618 -0.00612 0.48856 D47 0.77622 0.00038 0.00000 0.07876 0.07883 0.85506 D48 -2.66828 -0.00013 0.00000 0.02349 0.02325 -2.64503 D49 -1.31263 0.00027 0.00000 0.06806 0.06828 -1.24435 D50 1.52605 -0.00024 0.00000 0.01279 0.01270 1.53875 D51 2.95455 0.00032 0.00000 0.06606 0.06617 3.02073 D52 -0.48995 -0.00019 0.00000 0.01079 0.01059 -0.47936 D53 -1.72999 -0.00021 0.00000 -0.02397 -0.02363 -1.75362 D54 1.32524 -0.00050 0.00000 -0.04827 -0.04831 1.27693 D55 2.88926 0.00009 0.00000 0.02495 0.02535 2.91462 D56 -0.33870 -0.00019 0.00000 0.00065 0.00068 -0.33802 D57 0.16222 0.00017 0.00000 -0.04876 -0.04876 0.11345 D58 -3.06574 -0.00011 0.00000 -0.07306 -0.07344 -3.13918 D59 0.01331 -0.00008 0.00000 0.00565 0.00572 0.01904 D60 -3.03181 -0.00010 0.00000 0.01636 0.01635 -3.01546 D61 3.06780 -0.00029 0.00000 -0.01602 -0.01557 3.05223 D62 0.02268 -0.00031 0.00000 -0.00530 -0.00494 0.01773 D63 0.32008 0.00020 0.00000 -0.01093 -0.01094 0.30914 D64 -2.91826 0.00022 0.00000 -0.02201 -0.02197 -2.94022 D65 -3.14047 -0.00027 0.00000 -0.06524 -0.06497 3.07774 D66 -0.09562 -0.00025 0.00000 -0.07631 -0.07600 -0.17162 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.539007 0.001800 NO RMS Displacement 0.105057 0.001200 NO Predicted change in Energy=-2.413904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009616 0.298451 0.173271 2 6 0 -1.061818 1.024285 -0.584917 3 6 0 -1.070301 2.403594 -0.664786 4 6 0 -0.028116 3.208365 0.028576 5 6 0 1.120653 2.453038 0.629034 6 6 0 1.109959 1.124810 0.735865 7 1 0 -1.533545 0.427648 -1.369824 8 1 0 -1.570217 2.910169 -1.491667 9 1 0 1.945921 3.078437 0.978572 10 1 0 1.904196 0.553411 1.221899 11 8 0 -0.086532 4.417866 0.126030 12 8 0 -0.012584 -0.908276 0.312964 13 6 0 -2.245869 1.808537 1.636690 14 1 0 -1.204655 1.826866 1.990365 15 1 0 -2.881311 1.829163 2.548909 16 6 0 -2.633276 2.942925 0.701870 17 1 0 -2.380402 3.971881 0.894055 18 6 0 -3.672611 2.461323 -0.117038 19 1 0 -4.311633 3.050650 -0.752452 20 6 0 -2.627194 0.627417 0.763506 21 1 0 -2.404168 -0.393500 1.029935 22 6 0 -3.655017 1.050650 -0.088084 23 1 0 -4.262928 0.410258 -0.704629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486208 0.000000 3 C 2.501803 1.381645 0.000000 4 C 2.913568 2.493014 1.488139 0.000000 5 C 2.475373 2.877185 2.544935 1.500246 0.000000 6 C 1.500943 2.543853 2.889748 2.477231 1.332560 7 H 2.172601 1.092969 2.148496 3.457488 3.891324 8 H 3.468222 2.153421 1.090994 2.185894 3.456461 9 H 3.492986 3.963652 3.500519 2.194583 1.092871 10 H 2.197111 3.504789 3.978742 3.493799 2.138694 11 O 4.120403 3.601808 2.377074 1.214826 2.360266 12 O 1.214789 2.375263 3.611542 4.126481 3.561258 13 C 3.069655 2.636772 2.651950 3.076358 3.572705 14 H 2.658195 2.701225 2.720384 2.672340 2.766292 15 H 4.029065 3.712041 3.733304 4.049073 4.482282 16 C 3.762480 2.794008 2.145115 2.703820 3.786460 17 H 4.431055 3.551668 2.570190 2.620165 3.825508 18 C 4.263781 3.016658 2.659958 3.723120 4.850987 19 H 5.190272 3.833474 3.306449 4.356995 5.636965 20 C 2.703389 2.103842 2.760206 3.735856 4.171011 21 H 2.635631 2.533725 3.531998 4.429647 4.548391 22 C 3.731362 2.640496 2.973852 4.221819 5.028715 23 H 4.344408 3.261666 3.764019 5.128414 5.910546 6 7 8 9 10 6 C 0.000000 7 H 3.450808 0.000000 8 H 3.915706 2.485780 0.000000 9 H 2.138784 4.964708 4.300421 0.000000 10 H 1.092491 4.307077 4.998929 2.537066 0.000000 11 O 3.556362 4.500362 2.662970 2.579102 4.483072 12 O 2.360590 2.632450 4.501492 4.491397 2.576186 13 C 3.541264 3.384285 3.384777 4.429094 4.355506 14 H 2.724719 3.654702 3.664931 3.537837 3.446329 15 H 4.439986 4.374606 4.383354 5.227697 5.127335 16 C 4.161552 3.439178 2.437780 4.589551 5.154499 17 H 4.507046 4.289977 2.734100 4.418423 5.491011 18 C 5.038520 3.206385 2.551691 5.757525 6.044307 19 H 5.942863 3.870279 2.842805 6.492627 6.983609 20 C 3.770210 2.405633 3.378455 5.192989 4.555117 21 H 3.839379 2.681625 4.238889 5.565991 4.415369 22 C 4.836258 2.555705 3.126379 6.051461 5.733075 23 H 5.608344 2.809327 3.757616 6.964349 6.462617 11 12 13 14 15 11 O 0.000000 12 O 5.329934 0.000000 13 C 3.708561 3.757776 0.000000 14 H 3.382192 3.422821 1.099794 0.000000 15 H 4.514700 4.552209 1.111915 1.767244 0.000000 16 C 2.998825 4.674507 1.520134 2.224132 2.171068 17 H 2.459798 5.455287 2.291214 2.680553 2.753305 18 C 4.092323 4.993484 2.353143 3.306733 2.851851 19 H 4.526863 5.940541 3.393851 4.321343 3.799583 20 C 4.607477 3.065538 1.517532 2.228784 2.167125 21 H 5.416430 2.549258 2.289580 2.700237 2.734076 22 C 4.911015 4.155183 2.352645 3.305561 2.856297 23 H 5.847495 4.565025 3.391974 4.315414 3.808892 16 17 18 19 20 16 C 0.000000 17 H 1.076862 0.000000 18 C 1.408108 2.230224 0.000000 19 H 2.223407 2.699871 1.076758 0.000000 20 C 2.316336 3.356097 2.287239 3.317758 0.000000 21 H 3.360334 4.367560 3.327838 4.321747 1.078423 22 C 2.291001 3.335091 1.411079 2.207380 1.400268 23 H 3.323914 4.334150 2.213730 2.641274 2.208665 21 22 23 21 H 0.000000 22 C 2.213630 0.000000 23 H 2.666407 1.076933 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180362 -1.423207 -0.220375 2 6 0 0.077390 -0.703669 -0.909238 3 6 0 0.025365 0.676691 -0.938311 4 6 0 1.070973 1.488064 -0.257918 5 6 0 2.264826 0.747593 0.268538 6 6 0 2.297304 -0.583281 0.327158 7 1 0 -0.408287 -1.286413 -1.696072 8 1 0 -0.522406 1.196569 -1.725673 9 1 0 3.085024 1.385274 0.607663 10 1 0 3.127035 -1.146858 0.760131 11 8 0 0.981263 2.691012 -0.114143 12 8 0 1.218343 -2.633636 -0.124812 13 6 0 -1.037585 -0.034988 1.384724 14 1 0 0.016192 0.002762 1.697259 15 1 0 -1.635669 -0.066064 2.321572 16 6 0 -1.495729 1.119275 0.508032 17 1 0 -1.265406 2.148077 0.727465 18 6 0 -2.553045 0.635236 -0.286043 19 1 0 -3.234367 1.226752 -0.873678 20 6 0 -1.419493 -1.195690 0.484823 21 1 0 -1.156066 -2.218055 0.704758 22 6 0 -2.493080 -0.774377 -0.309317 23 1 0 -3.106633 -1.410947 -0.924228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1567612 0.9528479 0.6157739 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9140959720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 0.000741 -0.002822 -0.028748 Ang= 3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.496785170782E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0012 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 0.003222815 -0.003342655 0.000850629 2 6 -0.000823713 -0.014496469 -0.002741787 3 6 0.003672127 0.015323135 0.000088161 4 6 -0.000189408 0.002480204 -0.001545399 5 6 0.000679442 0.000594816 0.000784515 6 6 -0.000202345 -0.000086404 0.000158123 7 1 -0.000326476 -0.001133930 -0.001547267 8 1 0.000255185 0.000922690 -0.001102589 9 1 -0.000377366 -0.000060565 0.000979134 10 1 0.000499567 -0.000081480 -0.000918068 11 8 0.000943570 -0.000019979 -0.000811635 12 8 -0.000445151 0.000733417 0.000122891 13 6 -0.000019064 0.002270895 0.003880358 14 1 -0.000950832 -0.000330837 0.001169793 15 1 0.000478743 0.000246408 0.000445856 16 6 -0.002015769 -0.002301628 -0.000445320 17 1 -0.001148734 0.000973977 0.000760394 18 6 -0.000559065 0.001430471 -0.002069567 19 1 0.000527839 0.001194679 0.000633639 20 6 0.005750372 -0.004593262 0.003745198 21 1 0.000005410 -0.000768507 0.001261528 22 6 -0.008116278 0.001174387 -0.004201370 23 1 -0.000860867 -0.000129360 0.000502783 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323135 RMS 0.003207666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016174293 RMS 0.002320269 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10207 -0.00054 0.00170 0.00505 0.00882 Eigenvalues --- 0.01249 0.01618 0.01828 0.02028 0.02215 Eigenvalues --- 0.02398 0.02750 0.02826 0.03136 0.03433 Eigenvalues --- 0.03646 0.03820 0.03955 0.04468 0.05311 Eigenvalues --- 0.05842 0.05970 0.06232 0.07680 0.08108 Eigenvalues --- 0.08948 0.09214 0.09654 0.10343 0.10454 Eigenvalues --- 0.11560 0.13196 0.14222 0.14429 0.15615 Eigenvalues --- 0.16700 0.17299 0.17823 0.21138 0.22417 Eigenvalues --- 0.24504 0.25400 0.25881 0.26076 0.26207 Eigenvalues --- 0.26357 0.26631 0.27357 0.27558 0.28547 Eigenvalues --- 0.32185 0.32655 0.34375 0.35896 0.37040 Eigenvalues --- 0.37372 0.39164 0.44296 0.56494 0.66782 Eigenvalues --- 0.68749 0.82318 0.83775 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D10 1 0.53414 -0.21722 0.19385 -0.18735 0.17657 D54 D46 D50 D63 D53 1 0.17499 -0.17370 0.16888 -0.16245 0.16116 RFO step: Lambda0=5.953067682D-05 Lambda=-3.06776433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09724188 RMS(Int)= 0.01800873 Iteration 2 RMS(Cart)= 0.01924325 RMS(Int)= 0.00200785 Iteration 3 RMS(Cart)= 0.00044016 RMS(Int)= 0.00197145 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00197145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80853 0.00293 0.00000 -0.02789 -0.02588 2.78265 R2 2.83637 0.00110 0.00000 0.00554 0.00776 2.84413 R3 2.29562 -0.00071 0.00000 0.00560 0.00560 2.30121 R4 2.61093 0.01617 0.00000 0.04687 0.04664 2.65757 R5 2.06541 0.00187 0.00000 -0.00927 -0.00927 2.05614 R6 2.81218 0.00074 0.00000 0.00477 0.00253 2.81471 R7 2.06168 0.00115 0.00000 0.01503 0.01503 2.07671 R8 4.05368 0.00844 0.00000 -0.22487 -0.22487 3.82881 R9 2.83505 0.00155 0.00000 -0.00347 -0.00545 2.82960 R10 2.29569 -0.00013 0.00000 -0.00080 -0.00080 2.29489 R11 2.51817 0.00195 0.00000 0.00144 0.00166 2.51984 R12 2.06523 -0.00001 0.00000 0.00304 0.00304 2.06827 R13 2.06451 0.00000 0.00000 0.00218 0.00218 2.06669 R14 2.07831 -0.00053 0.00000 -0.00211 -0.00211 2.07620 R15 2.10121 0.00010 0.00000 0.00218 0.00218 2.10340 R16 2.87264 0.00266 0.00000 0.00202 0.00294 2.87558 R17 2.86772 0.00259 0.00000 -0.01478 -0.01514 2.85258 R18 2.03497 0.00080 0.00000 0.00760 0.00760 2.04258 R19 2.66094 0.00106 0.00000 0.02092 0.02171 2.68265 R20 2.03478 -0.00003 0.00000 -0.00046 -0.00046 2.03431 R21 2.66655 0.00193 0.00000 -0.01206 -0.01243 2.65412 R22 2.03792 0.00104 0.00000 -0.00369 -0.00369 2.03424 R23 2.64612 0.00935 0.00000 0.02374 0.02271 2.66883 R24 2.03511 0.00028 0.00000 0.00016 0.00016 2.03527 A1 2.03804 -0.00053 0.00000 0.00309 0.00138 2.03942 A2 2.14370 -0.00004 0.00000 0.00432 0.00509 2.14879 A3 2.10090 0.00059 0.00000 -0.00678 -0.00602 2.09488 A4 2.11928 -0.00210 0.00000 -0.00316 -0.00950 2.10978 A5 1.98813 0.00073 0.00000 0.03344 0.03400 2.02213 A6 2.09532 0.00110 0.00000 0.01263 0.01264 2.10796 A7 2.10440 -0.00028 0.00000 0.01819 0.01081 2.11521 A8 2.10617 -0.00035 0.00000 -0.03565 -0.03487 2.07130 A9 1.79122 0.00441 0.00000 0.03720 0.03707 1.82829 A10 2.00748 -0.00010 0.00000 -0.02194 -0.02177 1.98571 A11 1.64834 -0.00130 0.00000 0.04168 0.04275 1.69109 A12 1.60306 -0.00146 0.00000 0.02179 0.02215 1.62521 A13 2.03808 -0.00056 0.00000 -0.00041 -0.01123 2.02685 A14 2.14375 0.00074 0.00000 -0.00818 -0.00309 2.14067 A15 2.10131 -0.00017 0.00000 0.00890 0.01398 2.11529 A16 2.12677 0.00170 0.00000 0.01782 0.00975 2.13653 A17 2.00217 -0.00069 0.00000 -0.00738 -0.00360 1.99858 A18 2.15413 -0.00100 0.00000 -0.00999 -0.00619 2.14795 A19 2.12317 0.00204 0.00000 0.01221 0.00846 2.13163 A20 2.00543 -0.00103 0.00000 -0.00560 -0.00374 2.00168 A21 2.15455 -0.00101 0.00000 -0.00672 -0.00490 2.14965 A22 1.85137 -0.00054 0.00000 -0.01948 -0.01914 1.83223 A23 2.01153 0.00040 0.00000 0.00947 0.00853 2.02006 A24 2.02184 0.00033 0.00000 0.00964 0.00898 2.03082 A25 1.92307 -0.00023 0.00000 0.00551 0.00531 1.92838 A26 1.92079 -0.00053 0.00000 0.00207 0.00147 1.92227 A27 1.73445 0.00057 0.00000 -0.00545 -0.00343 1.73102 A28 1.58928 0.00624 0.00000 0.09012 0.08956 1.67884 A29 1.75467 -0.00381 0.00000 0.00363 0.00480 1.75948 A30 1.65218 0.00106 0.00000 0.04846 0.04827 1.70045 A31 2.14534 -0.00108 0.00000 -0.01322 -0.01741 2.12792 A32 1.86556 0.00069 0.00000 -0.00044 -0.00358 1.86198 A33 2.21921 -0.00045 0.00000 -0.03232 -0.03507 2.18414 A34 2.20687 -0.00204 0.00000 -0.02563 -0.02677 2.18010 A35 1.89736 0.00097 0.00000 -0.00434 -0.00260 1.89476 A36 2.17325 0.00126 0.00000 0.03315 0.03211 2.20536 A37 2.14443 -0.00006 0.00000 0.00754 0.00654 2.15098 A38 1.87458 -0.00147 0.00000 0.00519 0.00410 1.87868 A39 2.19961 0.00119 0.00000 0.01484 0.01383 2.21344 A40 1.90053 -0.00106 0.00000 -0.00461 -0.00449 1.89605 A41 2.18424 0.00046 0.00000 0.00875 0.00857 2.19281 A42 2.19294 0.00073 0.00000 -0.00188 -0.00205 2.19090 D1 -0.09758 0.00032 0.00000 0.07823 0.07843 -0.01914 D2 2.62354 -0.00004 0.00000 0.18804 0.18926 2.81280 D3 3.07941 0.00000 0.00000 0.05780 0.05710 3.13651 D4 -0.48266 -0.00037 0.00000 0.16760 0.16793 -0.31473 D5 0.06664 -0.00036 0.00000 -0.10431 -0.10510 -0.03846 D6 -3.06492 0.00017 0.00000 -0.09185 -0.09294 3.12532 D7 -3.10943 -0.00006 0.00000 -0.08418 -0.08422 3.08953 D8 0.04220 0.00048 0.00000 -0.07172 -0.07207 -0.02987 D9 -0.01559 0.00086 0.00000 0.12062 0.12148 0.10589 D10 2.72731 -0.00129 0.00000 0.00033 0.00109 2.72840 D11 -1.81289 -0.00035 0.00000 0.03873 0.03857 -1.77433 D12 -2.71145 0.00140 0.00000 -0.00031 0.00059 -2.71086 D13 0.03144 -0.00075 0.00000 -0.12059 -0.11980 -0.08836 D14 1.77443 0.00019 0.00000 -0.08220 -0.08232 1.69211 D15 0.15398 -0.00182 0.00000 -0.28659 -0.28621 -0.13224 D16 -2.97821 -0.00204 0.00000 -0.32420 -0.32465 2.98033 D17 -2.61025 0.00027 0.00000 -0.16909 -0.16794 -2.77819 D18 0.54075 0.00005 0.00000 -0.20670 -0.20638 0.33437 D19 2.03011 0.00252 0.00000 -0.21055 -0.20926 1.82085 D20 -1.10208 0.00230 0.00000 -0.24816 -0.24769 -1.34977 D21 0.63383 0.00082 0.00000 0.02039 0.01987 0.65371 D22 2.79455 0.00063 0.00000 0.02861 0.02696 2.82151 D23 -1.23437 -0.00049 0.00000 0.01048 0.00696 -1.22740 D24 -1.50768 0.00049 0.00000 -0.02071 -0.01751 -1.52519 D25 0.65304 0.00029 0.00000 -0.01248 -0.01043 0.64262 D26 2.90731 -0.00083 0.00000 -0.03061 -0.03042 2.87689 D27 2.76361 0.00083 0.00000 -0.00387 -0.00240 2.76120 D28 -1.35886 0.00063 0.00000 0.00436 0.00468 -1.35418 D29 0.89541 -0.00049 0.00000 -0.01377 -0.01531 0.88010 D30 -0.18743 0.00136 0.00000 0.26392 0.26327 0.07583 D31 2.96918 0.00084 0.00000 0.23239 0.23114 -3.08286 D32 2.94499 0.00158 0.00000 0.30047 0.30100 -3.03719 D33 -0.18157 0.00106 0.00000 0.26894 0.26888 0.08731 D34 0.07710 -0.00030 0.00000 -0.06869 -0.06999 0.00711 D35 -3.07540 -0.00088 0.00000 -0.08221 -0.08316 3.12462 D36 -3.08085 0.00027 0.00000 -0.03432 -0.03507 -3.11591 D37 0.04984 -0.00031 0.00000 -0.04784 -0.04825 0.00159 D38 0.99995 -0.00105 0.00000 -0.04735 -0.04732 0.95264 D39 -0.80273 -0.00046 0.00000 -0.10979 -0.10949 -0.91222 D40 2.66146 0.00201 0.00000 0.03095 0.03105 2.69250 D41 3.09387 -0.00166 0.00000 -0.06204 -0.06239 3.03148 D42 1.29118 -0.00107 0.00000 -0.12448 -0.12457 1.16662 D43 -1.52782 0.00140 0.00000 0.01626 0.01597 -1.51184 D44 -1.17294 -0.00206 0.00000 -0.06038 -0.06051 -1.23345 D45 -2.97563 -0.00147 0.00000 -0.12282 -0.12268 -3.09831 D46 0.48856 0.00100 0.00000 0.01792 0.01786 0.50642 D47 0.85506 -0.00047 0.00000 -0.10107 -0.10129 0.75377 D48 -2.64503 -0.00115 0.00000 -0.02475 -0.02536 -2.67039 D49 -1.24435 0.00041 0.00000 -0.08384 -0.08354 -1.32789 D50 1.53875 -0.00026 0.00000 -0.00752 -0.00761 1.53114 D51 3.02073 0.00059 0.00000 -0.08814 -0.08837 2.93235 D52 -0.47936 -0.00008 0.00000 -0.01182 -0.01244 -0.49180 D53 -1.75362 0.00444 0.00000 0.05812 0.05872 -1.69490 D54 1.27693 0.00639 0.00000 0.09142 0.09128 1.36821 D55 2.91462 -0.00251 0.00000 -0.05132 -0.05032 2.86429 D56 -0.33802 -0.00056 0.00000 -0.01801 -0.01776 -0.35578 D57 0.11345 0.00024 0.00000 0.09218 0.09143 0.20489 D58 -3.13918 0.00219 0.00000 0.12549 0.12400 -3.01519 D59 0.01904 0.00025 0.00000 0.01143 0.01149 0.03053 D60 -3.01546 -0.00098 0.00000 -0.01035 -0.01053 -3.02598 D61 3.05223 0.00190 0.00000 0.03940 0.03998 3.09220 D62 0.01773 0.00067 0.00000 0.01762 0.01796 0.03569 D63 0.30914 -0.00007 0.00000 0.00206 0.00207 0.31121 D64 -2.94022 0.00114 0.00000 0.02479 0.02487 -2.91535 D65 3.07774 -0.00113 0.00000 0.07945 0.07947 -3.12597 D66 -0.17162 0.00008 0.00000 0.10218 0.10228 -0.06934 Item Value Threshold Converged? Maximum Force 0.016174 0.000450 NO RMS Force 0.002320 0.000300 NO Maximum Displacement 0.536012 0.001800 NO RMS Displacement 0.109951 0.001200 NO Predicted change in Energy=-2.916534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029284 0.308136 0.061143 2 6 0 -1.025249 1.026314 -0.674031 3 6 0 -1.079125 2.431603 -0.669702 4 6 0 -0.001945 3.242953 -0.037295 5 6 0 1.030568 2.481181 0.734531 6 6 0 1.046152 1.148798 0.785329 7 1 0 -1.548927 0.451406 -1.435035 8 1 0 -1.590191 2.942299 -1.497765 9 1 0 1.775836 3.106671 1.235756 10 1 0 1.803148 0.579739 1.332312 11 8 0 0.065902 4.449474 -0.157616 12 8 0 0.111428 -0.906513 0.089334 13 6 0 -2.214865 1.776897 1.646988 14 1 0 -1.177206 1.746076 2.006718 15 1 0 -2.834917 1.879311 2.565668 16 6 0 -2.539090 2.887887 0.659002 17 1 0 -2.307732 3.923056 0.866877 18 6 0 -3.639766 2.436190 -0.115423 19 1 0 -4.261610 3.065958 -0.728270 20 6 0 -2.678702 0.590904 0.836482 21 1 0 -2.455310 -0.428350 1.101072 22 6 0 -3.705963 1.036210 -0.024323 23 1 0 -4.372785 0.401765 -0.583609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472516 0.000000 3 C 2.504359 1.406327 0.000000 4 C 2.936633 2.523107 1.489478 0.000000 5 C 2.485587 2.885666 2.534784 1.497362 0.000000 6 C 1.505050 2.536816 2.877412 2.482075 1.333441 7 H 2.179410 1.088065 2.174311 3.484188 3.934564 8 H 3.462904 2.160716 1.098948 2.178507 3.473348 9 H 3.501707 3.977593 3.498183 2.190829 1.094481 10 H 2.199143 3.496380 3.967991 3.496697 2.137687 11 O 4.147273 3.629782 2.375947 1.214403 2.366577 12 O 1.217750 2.368667 3.624441 4.152945 3.568973 13 C 3.115825 2.713980 2.661879 3.143747 3.444042 14 H 2.703433 2.779849 2.764560 2.792824 2.652000 15 H 4.116416 3.807643 3.722291 4.081747 4.319408 16 C 3.689051 2.744840 2.026117 2.654809 3.593546 17 H 4.379326 3.522822 2.468803 2.568409 3.638787 18 C 4.245199 3.022497 2.619949 3.727025 4.747259 19 H 5.161446 3.825848 3.245620 4.318972 5.521675 20 C 2.830954 2.281477 2.866254 3.868059 4.164400 21 H 2.792323 2.704091 3.634398 4.559971 4.555333 22 C 3.806503 2.758341 3.043668 4.311570 5.009843 23 H 4.450021 3.406499 3.869864 5.241665 5.937818 6 7 8 9 10 6 C 0.000000 7 H 3.485800 0.000000 8 H 3.921665 2.492024 0.000000 9 H 2.137426 5.023704 4.339272 0.000000 10 H 1.093647 4.348687 5.010566 2.528924 0.000000 11 O 3.569943 4.497112 2.609640 2.582339 4.495860 12 O 2.362715 2.631430 4.497526 4.493349 2.572130 13 C 3.430917 3.420419 3.411429 4.226476 4.204359 14 H 2.606118 3.695945 3.725977 3.341565 3.270730 15 H 4.331968 4.438278 4.380727 4.953192 4.972092 16 C 3.986771 3.361823 2.356908 4.358795 4.963459 17 H 4.353354 4.234022 2.658624 4.180680 5.319186 18 C 4.942323 3.170544 2.523445 5.621741 5.930233 19 H 5.842843 3.833281 2.782785 6.349000 6.870849 20 C 3.766749 2.540795 3.487495 5.131414 4.509207 21 H 3.853222 2.833256 4.343230 5.515170 4.382257 22 C 4.821909 2.642898 3.206353 5.993724 5.692023 23 H 5.638876 2.949842 3.877218 6.959320 6.468738 11 12 13 14 15 11 O 0.000000 12 O 5.361871 0.000000 13 C 3.949830 3.877966 0.000000 14 H 3.679404 3.517552 1.098677 0.000000 15 H 4.736745 4.751210 1.113070 1.754475 0.000000 16 C 3.145060 4.663394 1.521689 2.230426 2.177180 17 H 2.638340 5.457257 2.285431 2.704916 2.709374 18 C 4.217472 5.028623 2.360318 3.323242 2.854145 19 H 4.578987 5.964265 3.390088 4.328486 3.780689 20 C 4.838352 3.253508 1.509519 2.226739 2.162055 21 H 5.633291 2.800071 2.284503 2.679902 2.759428 22 C 5.088723 4.284806 2.359083 3.320188 2.859649 23 H 6.022239 4.719387 3.394580 4.327666 3.803436 16 17 18 19 20 16 C 0.000000 17 H 1.080886 0.000000 18 C 1.419596 2.224859 0.000000 19 H 2.218853 2.663973 1.076513 0.000000 20 C 2.308056 3.352877 2.287979 3.328654 0.000000 21 H 3.346621 4.360202 3.329922 4.338133 1.076471 22 C 2.292866 3.329139 1.404502 2.219045 1.412284 23 H 3.329763 4.332187 2.212555 2.670432 2.218637 21 22 23 21 H 0.000000 22 C 2.230601 0.000000 23 H 2.684018 1.077020 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073880 -1.506364 -0.288660 2 6 0 0.053809 -0.690923 -0.968964 3 6 0 0.081129 0.712897 -0.889610 4 6 0 1.210795 1.426518 -0.231472 5 6 0 2.206807 0.566907 0.483457 6 6 0 2.146125 -0.765004 0.463571 7 1 0 -0.511216 -1.193461 -1.751325 8 1 0 -0.409495 1.295515 -1.681779 9 1 0 2.992848 1.121173 1.005775 10 1 0 2.875526 -1.404751 0.968310 11 8 0 1.346671 2.631928 -0.288904 12 8 0 1.086163 -2.723482 -0.325899 13 6 0 -1.062702 0.000731 1.406053 14 1 0 -0.024321 -0.108376 1.748037 15 1 0 -1.664787 0.088914 2.338063 16 6 0 -1.334100 1.179732 0.483104 17 1 0 -1.040955 2.187413 0.741867 18 6 0 -2.468175 0.833612 -0.297489 19 1 0 -3.059944 1.529713 -0.866816 20 6 0 -1.603827 -1.111775 0.541091 21 1 0 -1.436444 -2.154811 0.748094 22 6 0 -2.613912 -0.563192 -0.279476 23 1 0 -3.322855 -1.127740 -0.861420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1260016 0.9357103 0.6123618 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0949266288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999055 -0.006843 0.005817 0.042527 Ang= -4.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.496164476415E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0012 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 0.000425746 -0.004010663 0.000492548 2 6 -0.002330681 0.009149012 0.004116222 3 6 -0.008255774 -0.006630935 -0.003566183 4 6 0.004703896 0.000344815 -0.000131696 5 6 0.002346616 0.001115970 0.001672803 6 6 0.000556534 -0.000211347 -0.000828755 7 1 -0.000611596 0.000115814 0.000237571 8 1 0.001909895 -0.000441579 -0.001221355 9 1 -0.000390438 -0.000537826 0.000039475 10 1 -0.000466599 0.000242052 -0.000072739 11 8 -0.000886340 -0.001818896 0.000983778 12 8 -0.000311864 0.002649800 0.000446724 13 6 0.001023810 0.000311054 0.001214941 14 1 0.000315521 -0.000538329 -0.000319183 15 1 -0.000204238 0.000596879 -0.000218935 16 6 0.000600342 0.003134994 -0.000701058 17 1 -0.001327539 0.000294832 0.000811559 18 6 0.000534817 0.003511756 0.001695271 19 1 0.000055763 -0.000690534 -0.000848018 20 6 -0.002796813 -0.000879731 -0.005863116 21 1 0.000460786 0.000232328 -0.000623619 22 6 0.004393253 -0.005889157 0.002551027 23 1 0.000254901 -0.000050307 0.000132734 ------------------------------------------------------------------- Cartesian Forces: Max 0.009149012 RMS 0.002516071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007890926 RMS 0.001901463 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10224 0.00123 0.00184 0.00520 0.00882 Eigenvalues --- 0.01257 0.01621 0.01848 0.02040 0.02225 Eigenvalues --- 0.02406 0.02766 0.02830 0.03143 0.03437 Eigenvalues --- 0.03672 0.03839 0.04005 0.04506 0.05335 Eigenvalues --- 0.05821 0.05979 0.06233 0.07549 0.08244 Eigenvalues --- 0.08781 0.09202 0.09632 0.10345 0.10474 Eigenvalues --- 0.11612 0.13334 0.14243 0.14624 0.15665 Eigenvalues --- 0.16734 0.17377 0.17853 0.21213 0.22638 Eigenvalues --- 0.24518 0.25410 0.25979 0.26089 0.26216 Eigenvalues --- 0.26359 0.26632 0.27375 0.27585 0.28567 Eigenvalues --- 0.32271 0.32776 0.34388 0.35998 0.37170 Eigenvalues --- 0.37563 0.39248 0.44347 0.57109 0.66823 Eigenvalues --- 0.68855 0.82366 0.83811 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D10 1 0.54416 -0.21689 0.19396 -0.18397 0.17462 D46 D54 D50 D63 R23 1 -0.17330 0.17061 0.16898 -0.16264 -0.15777 RFO step: Lambda0=2.080771025D-04 Lambda=-1.81756464D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03241868 RMS(Int)= 0.00046238 Iteration 2 RMS(Cart)= 0.00076603 RMS(Int)= 0.00014822 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78265 0.00153 0.00000 0.01248 0.01256 2.79521 R2 2.84413 0.00019 0.00000 -0.00233 -0.00223 2.84190 R3 2.30121 -0.00265 0.00000 -0.00506 -0.00506 2.29616 R4 2.65757 -0.00789 0.00000 -0.01769 -0.01771 2.63986 R5 2.05614 0.00007 0.00000 0.00574 0.00574 2.06188 R6 2.81471 0.00418 0.00000 0.01216 0.01206 2.82677 R7 2.07671 -0.00017 0.00000 -0.00796 -0.00796 2.06876 R8 3.82881 -0.00380 0.00000 0.08038 0.08038 3.90918 R9 2.82960 0.00125 0.00000 0.00465 0.00458 2.83418 R10 2.29489 -0.00195 0.00000 -0.00210 -0.00210 2.29279 R11 2.51984 -0.00013 0.00000 -0.00071 -0.00068 2.51915 R12 2.06827 -0.00056 0.00000 -0.00292 -0.00292 2.06535 R13 2.06669 -0.00049 0.00000 -0.00210 -0.00210 2.06460 R14 2.07620 0.00021 0.00000 -0.00044 -0.00044 2.07576 R15 2.10340 -0.00001 0.00000 -0.00143 -0.00143 2.10197 R16 2.87558 0.00061 0.00000 0.00185 0.00195 2.87752 R17 2.85258 0.00260 0.00000 0.01184 0.01180 2.86437 R18 2.04258 0.00015 0.00000 -0.00288 -0.00288 2.03970 R19 2.68265 -0.00077 0.00000 -0.01123 -0.01114 2.67151 R20 2.03431 0.00005 0.00000 0.00010 0.00010 2.03442 R21 2.65412 0.00434 0.00000 0.01124 0.01121 2.66533 R22 2.03424 -0.00028 0.00000 0.00101 0.00101 2.03525 R23 2.66883 -0.00525 0.00000 -0.01500 -0.01512 2.65371 R24 2.03527 -0.00020 0.00000 -0.00053 -0.00053 2.03474 A1 2.03942 0.00015 0.00000 -0.00109 -0.00124 2.03818 A2 2.14879 0.00014 0.00000 -0.00176 -0.00169 2.14711 A3 2.09488 -0.00029 0.00000 0.00290 0.00298 2.09786 A4 2.10978 0.00171 0.00000 0.01555 0.01517 2.12495 A5 2.02213 -0.00082 0.00000 -0.01398 -0.01386 2.00826 A6 2.10796 -0.00087 0.00000 -0.00861 -0.00862 2.09934 A7 2.11521 -0.00106 0.00000 -0.01643 -0.01704 2.09817 A8 2.07130 0.00095 0.00000 0.01987 0.02005 2.09135 A9 1.82829 -0.00764 0.00000 -0.02140 -0.02154 1.80675 A10 1.98571 0.00027 0.00000 0.00815 0.00823 1.99394 A11 1.69109 0.00550 0.00000 -0.00788 -0.00811 1.68298 A12 1.62521 0.00248 0.00000 0.00896 0.00909 1.63430 A13 2.02685 0.00105 0.00000 0.01507 0.01454 2.04140 A14 2.14067 -0.00078 0.00000 -0.00676 -0.00653 2.13414 A15 2.11529 -0.00025 0.00000 -0.00802 -0.00778 2.10751 A16 2.13653 -0.00158 0.00000 -0.00317 -0.00355 2.13298 A17 1.99858 0.00107 0.00000 0.00218 0.00236 2.00093 A18 2.14795 0.00052 0.00000 0.00111 0.00129 2.14924 A19 2.13163 -0.00013 0.00000 -0.00219 -0.00246 2.12917 A20 2.00168 0.00005 0.00000 0.00085 0.00090 2.00258 A21 2.14965 0.00009 0.00000 0.00173 0.00178 2.15143 A22 1.83223 0.00019 0.00000 0.00549 0.00553 1.83776 A23 2.02006 0.00021 0.00000 0.00324 0.00315 2.02321 A24 2.03082 -0.00104 0.00000 -0.00881 -0.00885 2.02198 A25 1.92838 -0.00027 0.00000 -0.00662 -0.00661 1.92177 A26 1.92227 0.00114 0.00000 0.00492 0.00488 1.92715 A27 1.73102 -0.00018 0.00000 0.00129 0.00143 1.73245 A28 1.67884 -0.00503 0.00000 -0.02787 -0.02796 1.65088 A29 1.75948 0.00460 0.00000 0.01239 0.01249 1.77196 A30 1.70045 -0.00194 0.00000 -0.02017 -0.02022 1.68023 A31 2.12792 0.00044 0.00000 0.00437 0.00426 2.13218 A32 1.86198 -0.00004 0.00000 0.00131 0.00098 1.86296 A33 2.18414 0.00028 0.00000 0.00966 0.00955 2.19369 A34 2.18010 0.00123 0.00000 0.00873 0.00859 2.18869 A35 1.89476 -0.00071 0.00000 0.00394 0.00409 1.89884 A36 2.20536 -0.00063 0.00000 -0.01384 -0.01395 2.19140 A37 2.15098 -0.00005 0.00000 -0.00583 -0.00579 2.14519 A38 1.87868 0.00041 0.00000 0.00066 0.00058 1.87925 A39 2.21344 -0.00028 0.00000 0.00236 0.00235 2.21579 A40 1.89605 0.00059 0.00000 0.00012 0.00011 1.89615 A41 2.19281 -0.00008 0.00000 -0.00398 -0.00398 2.18884 A42 2.19090 -0.00059 0.00000 0.00325 0.00325 2.19415 D1 -0.01914 -0.00053 0.00000 -0.00995 -0.00969 -0.02884 D2 2.81280 -0.00064 0.00000 -0.03622 -0.03599 2.77681 D3 3.13651 -0.00024 0.00000 -0.01457 -0.01444 3.12206 D4 -0.31473 -0.00035 0.00000 -0.04084 -0.04075 -0.35548 D5 -0.03846 0.00083 0.00000 0.04045 0.04050 0.00204 D6 3.12532 0.00011 0.00000 0.02112 0.02101 -3.13686 D7 3.08953 0.00055 0.00000 0.04488 0.04507 3.13460 D8 -0.02987 -0.00017 0.00000 0.02555 0.02558 -0.00429 D9 0.10589 -0.00064 0.00000 -0.04777 -0.04751 0.05838 D10 2.72840 -0.00022 0.00000 -0.01999 -0.01992 2.70847 D11 -1.77433 -0.00157 0.00000 -0.01471 -0.01488 -1.78920 D12 -2.71086 -0.00057 0.00000 -0.01957 -0.01925 -2.73012 D13 -0.08836 -0.00015 0.00000 0.00822 0.00833 -0.08002 D14 1.69211 -0.00150 0.00000 0.01349 0.01338 1.70549 D15 -0.13224 0.00124 0.00000 0.07270 0.07254 -0.05970 D16 2.98033 0.00205 0.00000 0.08417 0.08390 3.06422 D17 -2.77819 0.00063 0.00000 0.04247 0.04259 -2.73560 D18 0.33437 0.00143 0.00000 0.05394 0.05395 0.38832 D19 1.82085 -0.00468 0.00000 0.03477 0.03487 1.85572 D20 -1.34977 -0.00387 0.00000 0.04623 0.04623 -1.30354 D21 0.65371 -0.00057 0.00000 0.00179 0.00199 0.65569 D22 2.82151 -0.00044 0.00000 0.00113 0.00109 2.82260 D23 -1.22740 0.00063 0.00000 0.00838 0.00812 -1.21928 D24 -1.52519 0.00088 0.00000 0.02989 0.03015 -1.49504 D25 0.64262 0.00101 0.00000 0.02923 0.02925 0.67187 D26 2.87689 0.00208 0.00000 0.03648 0.03629 2.91317 D27 2.76120 -0.00041 0.00000 0.02113 0.02136 2.78256 D28 -1.35418 -0.00028 0.00000 0.02046 0.02046 -1.33372 D29 0.88010 0.00079 0.00000 0.02771 0.02749 0.90758 D30 0.07583 -0.00089 0.00000 -0.04139 -0.04166 0.03417 D31 -3.08286 -0.00011 0.00000 -0.03349 -0.03372 -3.11658 D32 -3.03719 -0.00167 0.00000 -0.05269 -0.05285 -3.09004 D33 0.08731 -0.00089 0.00000 -0.04479 -0.04491 0.04240 D34 0.00711 -0.00020 0.00000 -0.01334 -0.01355 -0.00643 D35 3.12462 0.00058 0.00000 0.00762 0.00761 3.13223 D36 -3.11591 -0.00105 0.00000 -0.02192 -0.02217 -3.13809 D37 0.00159 -0.00027 0.00000 -0.00096 -0.00102 0.00058 D38 0.95264 0.00194 0.00000 0.00806 0.00806 0.96070 D39 -0.91222 -0.00034 0.00000 0.01074 0.01075 -0.90147 D40 2.69250 -0.00174 0.00000 -0.02202 -0.02201 2.67049 D41 3.03148 0.00214 0.00000 0.01249 0.01246 3.04393 D42 1.16662 -0.00014 0.00000 0.01516 0.01515 1.18176 D43 -1.51184 -0.00154 0.00000 -0.01759 -0.01761 -1.52945 D44 -1.23345 0.00324 0.00000 0.01628 0.01628 -1.21717 D45 -3.09831 0.00096 0.00000 0.01895 0.01897 -3.07934 D46 0.50642 -0.00044 0.00000 -0.01380 -0.01379 0.49263 D47 0.75377 -0.00002 0.00000 0.01674 0.01670 0.77047 D48 -2.67039 0.00021 0.00000 0.00774 0.00769 -2.66270 D49 -1.32789 -0.00043 0.00000 0.01185 0.01186 -1.31603 D50 1.53114 -0.00021 0.00000 0.00285 0.00284 1.53398 D51 2.93235 -0.00045 0.00000 0.01691 0.01684 2.94920 D52 -0.49180 -0.00022 0.00000 0.00791 0.00783 -0.48397 D53 -1.69490 -0.00405 0.00000 -0.00625 -0.00617 -1.70106 D54 1.36821 -0.00545 0.00000 -0.02230 -0.02232 1.34589 D55 2.86429 0.00191 0.00000 0.02956 0.02967 2.89397 D56 -0.35578 0.00051 0.00000 0.01350 0.01352 -0.34226 D57 0.20489 0.00040 0.00000 -0.00264 -0.00264 0.20224 D58 -3.01519 -0.00100 0.00000 -0.01869 -0.01880 -3.03399 D59 0.03053 -0.00066 0.00000 -0.00893 -0.00893 0.02160 D60 -3.02598 0.00031 0.00000 -0.00170 -0.00178 -3.02776 D61 3.09220 -0.00198 0.00000 -0.02397 -0.02383 3.06837 D62 0.03569 -0.00101 0.00000 -0.01675 -0.01668 0.01901 D63 0.31121 0.00041 0.00000 -0.00028 -0.00028 0.31093 D64 -2.91535 -0.00054 0.00000 -0.00793 -0.00790 -2.92325 D65 -3.12597 0.00069 0.00000 -0.01142 -0.01148 -3.13746 D66 -0.06934 -0.00025 0.00000 -0.01907 -0.01911 -0.08845 Item Value Threshold Converged? Maximum Force 0.007891 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.128518 0.001800 NO RMS Displacement 0.032437 0.001200 NO Predicted change in Energy=-8.602109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006017 0.305047 0.081940 2 6 0 -1.045054 1.041441 -0.653511 3 6 0 -1.081425 2.437631 -0.682023 4 6 0 -0.000313 3.232523 -0.021006 5 6 0 1.051271 2.463820 0.722377 6 6 0 1.058691 1.131536 0.767809 7 1 0 -1.568749 0.461726 -1.415205 8 1 0 -1.573886 2.952605 -1.513129 9 1 0 1.808207 3.082583 1.210941 10 1 0 1.820628 0.554142 1.296684 11 8 0 0.048174 4.442902 -0.089607 12 8 0 0.048396 -0.907971 0.138505 13 6 0 -2.214178 1.797581 1.643738 14 1 0 -1.173159 1.785155 1.994036 15 1 0 -2.832655 1.880390 2.564536 16 6 0 -2.575188 2.910157 0.668792 17 1 0 -2.359242 3.947389 0.875038 18 6 0 -3.649626 2.431561 -0.115481 19 1 0 -4.279497 3.035906 -0.745581 20 6 0 -2.648847 0.601325 0.820594 21 1 0 -2.403939 -0.412891 1.087671 22 6 0 -3.680018 1.023814 -0.033926 23 1 0 -4.326674 0.379594 -0.605050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479160 0.000000 3 C 2.512785 1.396955 0.000000 4 C 2.929292 2.508462 1.495861 0.000000 5 C 2.482543 2.882847 2.553707 1.499784 0.000000 6 C 1.503870 2.540474 2.896204 2.481504 1.333079 7 H 2.178504 1.091103 2.163155 3.475787 3.929650 8 H 3.471297 2.161285 1.094738 2.186530 3.482506 9 H 3.498176 3.972850 3.514150 2.193381 1.092938 10 H 2.197831 3.500407 3.985564 3.496549 2.137430 11 O 4.141624 3.617053 2.376566 1.213291 2.362686 12 O 1.215075 2.371313 3.625302 4.143851 3.565900 13 C 3.097763 2.686252 2.664950 3.119555 3.457736 14 H 2.690220 2.753003 2.755982 2.744237 2.650621 15 H 4.086936 3.775603 3.730613 4.066380 4.338066 16 C 3.713975 2.753525 2.068650 2.685092 3.654216 17 H 4.414761 3.536678 2.517266 2.622684 3.722349 18 C 4.233764 3.000951 2.629955 3.737371 4.775089 19 H 5.148594 3.801052 3.254173 4.344546 5.558712 20 C 2.771586 2.222350 2.843710 3.827038 4.143598 21 H 2.708286 2.644497 3.606430 4.505066 4.510807 22 C 3.757247 2.706886 3.028464 4.291711 5.003070 23 H 4.387450 3.348047 3.843576 5.215142 5.918475 6 7 8 9 10 6 C 0.000000 7 H 3.481040 0.000000 8 H 3.930577 2.492808 0.000000 9 H 2.136521 5.016908 4.344652 0.000000 10 H 1.092538 4.341746 5.017010 2.529924 0.000000 11 O 3.566714 4.496823 2.622686 2.576744 4.492866 12 O 2.361421 2.627783 4.501526 4.491277 2.572928 13 C 3.452903 3.399738 3.421967 4.244775 4.236300 14 H 2.629069 3.678434 3.718027 3.344413 3.311261 15 H 4.351044 4.410035 4.400170 4.981474 5.001942 16 C 4.047020 3.369092 2.401080 4.420159 5.026753 17 H 4.429762 4.244990 2.703649 4.269467 5.400298 18 C 4.963720 3.146360 2.556091 5.654305 5.953367 19 H 5.866279 3.797757 2.813610 6.394552 6.895036 20 C 3.745630 2.486945 3.482860 5.116086 4.495007 21 H 3.804914 2.779728 4.333556 5.475007 4.338871 22 C 4.807260 2.584827 3.216219 5.992398 5.678751 23 H 5.608236 2.875629 3.875929 6.945555 6.437109 11 12 13 14 15 11 O 0.000000 12 O 5.355733 0.000000 13 C 3.888502 3.834707 0.000000 14 H 3.591218 3.491148 1.098446 0.000000 15 H 4.680825 4.686261 1.112313 1.757404 0.000000 16 C 3.131534 4.662885 1.522719 2.233290 2.172684 17 H 2.640403 5.469344 2.287710 2.708175 2.711275 18 C 4.209500 4.989223 2.357391 3.316744 2.855472 19 H 4.597682 5.921692 3.392321 4.326571 3.792815 20 C 4.781224 3.165176 1.515761 2.226224 2.170513 21 H 5.565750 2.675812 2.287227 2.677260 2.761171 22 C 5.058921 4.202689 2.358381 3.313097 2.864219 23 H 5.992950 4.620815 3.395641 4.321516 3.811923 16 17 18 19 20 16 C 0.000000 17 H 1.079361 0.000000 18 C 1.413703 2.223500 0.000000 19 H 2.218318 2.672936 1.076568 0.000000 20 C 2.314989 3.359015 2.286385 3.322516 0.000000 21 H 3.353720 4.365691 3.330198 4.332751 1.077007 22 C 2.296248 3.334360 1.410434 2.216831 1.404285 23 H 3.330785 4.334814 2.215545 2.660445 2.212856 21 22 23 21 H 0.000000 22 C 2.224968 0.000000 23 H 2.681464 1.076739 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064262 -1.503352 -0.278557 2 6 0 0.037805 -0.679520 -0.953539 3 6 0 0.072980 0.716437 -0.914153 4 6 0 1.206956 1.422217 -0.240676 5 6 0 2.232420 0.565740 0.440664 6 6 0 2.171984 -0.765836 0.421904 7 1 0 -0.530563 -1.193901 -1.729989 8 1 0 -0.409112 1.295851 -1.708079 9 1 0 3.030107 1.120692 0.940902 10 1 0 2.913741 -1.406298 0.904858 11 8 0 1.316449 2.630503 -0.252185 12 8 0 1.045114 -2.718274 -0.281276 13 6 0 -1.043568 0.021030 1.403538 14 1 0 0.002358 -0.061211 1.728897 15 1 0 -1.638012 0.089683 2.341175 16 6 0 -1.366501 1.196978 0.491652 17 1 0 -1.093134 2.210580 0.742453 18 6 0 -2.480004 0.812422 -0.289874 19 1 0 -3.090576 1.478062 -0.875642 20 6 0 -1.556129 -1.109842 0.534089 21 1 0 -1.358498 -2.147036 0.746489 22 6 0 -2.581352 -0.594291 -0.275319 23 1 0 -3.271929 -1.176159 -0.861748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320681 0.9439930 0.6148128 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6851068171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001687 -0.002887 -0.001768 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.486978206604E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0012 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 0.000308262 -0.000019248 -0.000189287 2 6 -0.000499685 0.000747729 -0.000368857 3 6 0.001673057 -0.001310086 0.000956215 4 6 0.000032247 -0.000405763 -0.000995191 5 6 0.000182406 0.000300675 0.000033180 6 6 -0.000437552 -0.000043500 -0.000143689 7 1 0.000082273 -0.000172459 -0.000168838 8 1 0.000376662 0.000157765 -0.000328663 9 1 0.000082652 0.000053201 -0.000062557 10 1 0.000123870 -0.000032441 -0.000072038 11 8 -0.000245670 0.000223102 0.000286345 12 8 -0.000127841 -0.000164043 0.000077116 13 6 -0.000038721 0.000093100 0.000448017 14 1 -0.000036729 0.000026355 0.000073398 15 1 -0.000130748 -0.000042993 -0.000143491 16 6 -0.001327990 0.000647142 0.000432955 17 1 -0.000153325 0.000121295 0.000019621 18 6 -0.000232139 0.001738494 0.000293801 19 1 0.000033645 -0.000111931 -0.000162144 20 6 0.000531989 -0.000440831 0.000079517 21 1 -0.000031927 -0.000087690 -0.000008849 22 6 -0.000071076 -0.001269736 -0.000124078 23 1 -0.000093663 -0.000008138 0.000067518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738494 RMS 0.000490848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909149 RMS 0.000270589 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10370 -0.00063 0.00219 0.00532 0.00887 Eigenvalues --- 0.01242 0.01622 0.01847 0.02053 0.02231 Eigenvalues --- 0.02398 0.02762 0.02822 0.03143 0.03435 Eigenvalues --- 0.03653 0.03833 0.03998 0.04517 0.05397 Eigenvalues --- 0.05819 0.05985 0.06285 0.07562 0.08179 Eigenvalues --- 0.08826 0.09203 0.09630 0.10338 0.10468 Eigenvalues --- 0.11591 0.13317 0.14262 0.14578 0.15646 Eigenvalues --- 0.16738 0.17374 0.17861 0.21192 0.22622 Eigenvalues --- 0.24516 0.25407 0.25966 0.26086 0.26216 Eigenvalues --- 0.26359 0.26633 0.27371 0.27582 0.28563 Eigenvalues --- 0.32262 0.32755 0.34385 0.35993 0.37163 Eigenvalues --- 0.37537 0.39263 0.44339 0.57109 0.66755 Eigenvalues --- 0.68842 0.82361 0.83808 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D46 1 0.55631 -0.21789 0.19287 -0.18080 -0.17253 D10 D54 D50 D63 R23 1 0.17061 0.16744 0.16721 -0.16074 -0.15669 RFO step: Lambda0=8.618463751D-06 Lambda=-1.25066724D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.09366074 RMS(Int)= 0.00573870 Iteration 2 RMS(Cart)= 0.01059619 RMS(Int)= 0.00127521 Iteration 3 RMS(Cart)= 0.00003400 RMS(Int)= 0.00127507 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79521 -0.00002 0.00000 0.02552 0.02681 2.82202 R2 2.84190 -0.00004 0.00000 -0.00918 -0.00834 2.83357 R3 2.29616 0.00016 0.00000 -0.00204 -0.00204 2.29411 R4 2.63986 -0.00055 0.00000 0.01108 0.01144 2.65130 R5 2.06188 0.00017 0.00000 0.00639 0.00639 2.06827 R6 2.82677 -0.00052 0.00000 -0.03731 -0.03821 2.78856 R7 2.06876 0.00015 0.00000 -0.00212 -0.00212 2.06664 R8 3.90918 0.00191 0.00000 0.24743 0.24743 4.15661 R9 2.83418 -0.00011 0.00000 0.00904 0.00781 2.84199 R10 2.29279 0.00020 0.00000 0.00313 0.00313 2.29592 R11 2.51915 0.00020 0.00000 0.00068 0.00030 2.51946 R12 2.06535 0.00006 0.00000 -0.00047 -0.00047 2.06488 R13 2.06460 0.00007 0.00000 0.00210 0.00210 2.06670 R14 2.07576 -0.00001 0.00000 -0.00070 -0.00070 2.07507 R15 2.10197 -0.00005 0.00000 -0.00019 -0.00019 2.10177 R16 2.87752 0.00043 0.00000 -0.01196 -0.01146 2.86606 R17 2.86437 0.00025 0.00000 0.01484 0.01511 2.87949 R18 2.03970 0.00009 0.00000 -0.00368 -0.00368 2.03601 R19 2.67151 -0.00009 0.00000 -0.01251 -0.01230 2.65921 R20 2.03442 0.00001 0.00000 -0.00098 -0.00098 2.03344 R21 2.66533 0.00144 0.00000 0.00222 0.00173 2.66706 R22 2.03525 0.00007 0.00000 0.00453 0.00453 2.03978 R23 2.65371 0.00030 0.00000 0.03170 0.03116 2.68487 R24 2.03474 0.00003 0.00000 -0.00181 -0.00181 2.03293 A1 2.03818 -0.00016 0.00000 -0.00163 -0.00146 2.03672 A2 2.14711 0.00000 0.00000 -0.00907 -0.00917 2.13794 A3 2.09786 0.00016 0.00000 0.01063 0.01052 2.10838 A4 2.12495 -0.00005 0.00000 -0.02903 -0.03279 2.09216 A5 2.00826 -0.00016 0.00000 -0.01722 -0.02047 1.98780 A6 2.09934 0.00018 0.00000 0.00137 -0.00213 2.09721 A7 2.09817 0.00032 0.00000 0.03884 0.03652 2.13469 A8 2.09135 -0.00018 0.00000 0.00022 -0.00211 2.08923 A9 1.80675 0.00015 0.00000 -0.03914 -0.03906 1.76769 A10 1.99394 -0.00029 0.00000 0.00536 0.00473 1.99866 A11 1.68298 0.00034 0.00000 -0.00083 0.00032 1.68330 A12 1.63430 -0.00019 0.00000 -0.05579 -0.05634 1.57796 A13 2.04140 0.00001 0.00000 -0.01109 -0.01548 2.02591 A14 2.13414 -0.00006 0.00000 0.01949 0.02157 2.15571 A15 2.10751 0.00005 0.00000 -0.00805 -0.00596 2.10155 A16 2.13298 -0.00026 0.00000 -0.00052 -0.00416 2.12881 A17 2.00093 0.00010 0.00000 -0.00039 0.00139 2.00232 A18 2.14924 0.00016 0.00000 0.00103 0.00281 2.15205 A19 2.12917 0.00014 0.00000 0.01073 0.00906 2.13823 A20 2.00258 -0.00006 0.00000 -0.00525 -0.00449 1.99809 A21 2.15143 -0.00008 0.00000 -0.00553 -0.00475 2.14668 A22 1.83776 0.00008 0.00000 0.00788 0.00823 1.84599 A23 2.02321 -0.00008 0.00000 -0.00425 -0.00481 2.01840 A24 2.02198 -0.00018 0.00000 0.01047 0.00951 2.03149 A25 1.92177 -0.00010 0.00000 0.00224 0.00164 1.92340 A26 1.92715 -0.00002 0.00000 -0.01270 -0.01299 1.91416 A27 1.73245 0.00029 0.00000 -0.00527 -0.00325 1.72920 A28 1.65088 0.00014 0.00000 -0.07473 -0.07451 1.57637 A29 1.77196 0.00008 0.00000 -0.02716 -0.02632 1.74565 A30 1.68023 -0.00009 0.00000 -0.03513 -0.03434 1.64589 A31 2.13218 -0.00006 0.00000 0.02192 0.01756 2.14974 A32 1.86296 0.00003 0.00000 0.01554 0.01286 1.87583 A33 2.19369 -0.00003 0.00000 0.02371 0.02051 2.21420 A34 2.18869 0.00022 0.00000 0.00854 0.00800 2.19669 A35 1.89884 -0.00019 0.00000 -0.00603 -0.00501 1.89384 A36 2.19140 -0.00003 0.00000 -0.00158 -0.00210 2.18930 A37 2.14519 0.00015 0.00000 -0.00269 -0.00688 2.13830 A38 1.87925 -0.00020 0.00000 -0.02114 -0.02332 1.85593 A39 2.21579 0.00003 0.00000 -0.01685 -0.02046 2.19533 A40 1.89615 0.00002 0.00000 0.00030 0.00062 1.89677 A41 2.18884 -0.00001 0.00000 0.00228 0.00209 2.19092 A42 2.19415 0.00000 0.00000 -0.00318 -0.00334 2.19081 D1 -0.02884 -0.00010 0.00000 -0.04397 -0.04530 -0.07414 D2 2.77681 -0.00019 0.00000 -0.18734 -0.18683 2.58998 D3 3.12206 -0.00007 0.00000 -0.03494 -0.03607 3.08599 D4 -0.35548 -0.00016 0.00000 -0.17832 -0.17760 -0.53308 D5 0.00204 0.00000 0.00000 0.06257 0.06236 0.06440 D6 -3.13686 0.00009 0.00000 0.07945 0.07986 -3.05700 D7 3.13460 -0.00003 0.00000 0.05371 0.05319 -3.09540 D8 -0.00429 0.00006 0.00000 0.07058 0.07068 0.06639 D9 0.05838 0.00017 0.00000 -0.08034 -0.08066 -0.02228 D10 2.70847 -0.00026 0.00000 0.02341 0.02365 2.73213 D11 -1.78920 -0.00047 0.00000 -0.06908 -0.06855 -1.85775 D12 -2.73012 0.00034 0.00000 0.07425 0.07369 -2.65643 D13 -0.08002 -0.00010 0.00000 0.17800 0.17801 0.09798 D14 1.70549 -0.00031 0.00000 0.08551 0.08580 1.79129 D15 -0.05970 -0.00014 0.00000 0.18389 0.18444 0.12474 D16 3.06422 -0.00008 0.00000 0.20619 0.20720 -3.01176 D17 -2.73560 0.00025 0.00000 0.08764 0.08751 -2.64809 D18 0.38832 0.00031 0.00000 0.10994 0.11027 0.49860 D19 1.85572 0.00036 0.00000 0.14903 0.14909 2.00482 D20 -1.30354 0.00042 0.00000 0.17133 0.17186 -1.13168 D21 0.65569 0.00035 0.00000 -0.00846 -0.00940 0.64629 D22 2.82260 0.00035 0.00000 -0.01437 -0.01522 2.80738 D23 -1.21928 0.00031 0.00000 -0.00954 -0.01159 -1.23087 D24 -1.49504 -0.00015 0.00000 -0.03825 -0.03721 -1.53225 D25 0.67187 -0.00015 0.00000 -0.04417 -0.04303 0.62884 D26 2.91317 -0.00019 0.00000 -0.03933 -0.03940 2.87378 D27 2.78256 0.00013 0.00000 -0.03500 -0.03409 2.74847 D28 -1.33372 0.00013 0.00000 -0.04092 -0.03991 -1.37362 D29 0.90758 0.00009 0.00000 -0.03608 -0.03628 0.87131 D30 0.03417 0.00003 0.00000 -0.17156 -0.17035 -0.13617 D31 -3.11658 -0.00002 0.00000 -0.15831 -0.15746 3.00915 D32 -3.09004 -0.00003 0.00000 -0.19380 -0.19266 3.00049 D33 0.04240 -0.00008 0.00000 -0.18055 -0.17977 -0.13737 D34 -0.00643 0.00003 0.00000 0.04881 0.04951 0.04308 D35 3.13223 -0.00007 0.00000 0.03049 0.03053 -3.12043 D36 -3.13809 0.00009 0.00000 0.03444 0.03552 -3.10257 D37 0.00058 -0.00001 0.00000 0.01612 0.01653 0.01711 D38 0.96070 0.00018 0.00000 0.08444 0.08457 1.04526 D39 -0.90147 0.00001 0.00000 0.16226 0.16286 -0.73862 D40 2.67049 0.00014 0.00000 0.02589 0.02607 2.69656 D41 3.04393 0.00016 0.00000 0.09354 0.09326 3.13719 D42 1.18176 -0.00001 0.00000 0.17135 0.17155 1.35331 D43 -1.52945 0.00011 0.00000 0.03498 0.03476 -1.49470 D44 -1.21717 0.00024 0.00000 0.07751 0.07769 -1.13948 D45 -3.07934 0.00007 0.00000 0.15532 0.15598 -2.92336 D46 0.49263 0.00020 0.00000 0.01895 0.01919 0.51182 D47 0.77047 -0.00002 0.00000 0.10550 0.10529 0.87576 D48 -2.66270 -0.00008 0.00000 -0.03188 -0.03199 -2.69469 D49 -1.31603 0.00002 0.00000 0.09754 0.09784 -1.21819 D50 1.53398 -0.00004 0.00000 -0.03984 -0.03944 1.49454 D51 2.94920 0.00000 0.00000 0.10217 0.10215 3.05135 D52 -0.48397 -0.00007 0.00000 -0.03522 -0.03513 -0.51910 D53 -1.70106 0.00011 0.00000 -0.08446 -0.08442 -1.78548 D54 1.34589 0.00006 0.00000 -0.07427 -0.07417 1.27172 D55 2.89397 -0.00001 0.00000 0.00316 0.00338 2.89735 D56 -0.34226 -0.00006 0.00000 0.01335 0.01363 -0.32864 D57 0.20224 0.00013 0.00000 -0.13871 -0.13889 0.06335 D58 -3.03399 0.00008 0.00000 -0.12852 -0.12865 3.12055 D59 0.02160 0.00006 0.00000 -0.04351 -0.04347 -0.02187 D60 -3.02776 -0.00004 0.00000 -0.03656 -0.03641 -3.06417 D61 3.06837 0.00003 0.00000 -0.03261 -0.03260 3.03577 D62 0.01901 -0.00007 0.00000 -0.02567 -0.02554 -0.00653 D63 0.31093 -0.00003 0.00000 0.04939 0.04894 0.35987 D64 -2.92325 0.00006 0.00000 0.04278 0.04224 -2.88101 D65 -3.13746 -0.00007 0.00000 -0.09215 -0.09124 3.05449 D66 -0.08845 0.00002 0.00000 -0.09876 -0.09794 -0.18639 Item Value Threshold Converged? Maximum Force 0.001909 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.438069 0.001800 NO RMS Displacement 0.095680 0.001200 NO Predicted change in Energy=-9.832285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007830 0.285481 0.181481 2 6 0 -1.069014 1.002787 -0.564150 3 6 0 -1.045861 2.402967 -0.650135 4 6 0 0.000826 3.215808 -0.001096 5 6 0 1.138772 2.454098 0.620714 6 6 0 1.125977 1.124872 0.723280 7 1 0 -1.525055 0.410232 -1.363398 8 1 0 -1.565323 2.904110 -1.471726 9 1 0 1.962939 3.075592 0.979126 10 1 0 1.935188 0.555681 1.189402 11 8 0 -0.027654 4.429338 0.050164 12 8 0 0.004456 -0.918898 0.333923 13 6 0 -2.278926 1.807799 1.652240 14 1 0 -1.256982 1.850371 2.051730 15 1 0 -2.949448 1.784348 2.539294 16 6 0 -2.670876 2.945713 0.729332 17 1 0 -2.417286 3.974987 0.921954 18 6 0 -3.690414 2.471562 -0.116790 19 1 0 -4.328433 3.077662 -0.736030 20 6 0 -2.599579 0.633561 0.735622 21 1 0 -2.377519 -0.388445 1.002655 22 6 0 -3.663632 1.060532 -0.103475 23 1 0 -4.281053 0.417809 -0.705971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493348 0.000000 3 C 2.507109 1.403009 0.000000 4 C 2.936017 2.521716 1.475641 0.000000 5 C 2.484925 2.895605 2.527903 1.503918 0.000000 6 C 1.499459 2.547620 2.869961 2.482479 1.333239 7 H 2.179897 1.094483 2.170107 3.472094 3.900008 8 H 3.473489 2.164497 1.093617 2.170883 3.448615 9 H 3.499058 3.983838 3.487089 2.197813 1.092687 10 H 2.191716 3.507147 3.960179 3.497902 2.135807 11 O 4.146089 3.633603 2.373467 1.214946 2.363821 12 O 1.213993 2.377340 3.620265 4.148258 3.570157 13 C 3.116061 2.650343 2.678733 3.148537 3.628003 14 H 2.747082 2.756185 2.765865 2.767778 2.855158 15 H 4.068338 3.711904 3.765474 4.148105 4.565419 16 C 3.814766 2.830904 2.199586 2.782889 3.842772 17 H 4.476822 3.586128 2.612187 2.697340 3.879355 18 C 4.306381 3.037954 2.698671 3.767299 4.885207 19 H 5.238442 3.867616 3.352293 4.393369 5.667443 20 C 2.688273 2.041657 2.732245 3.738029 4.159666 21 H 2.611205 2.470342 3.506710 4.433360 4.537646 22 C 3.763182 2.635829 2.992273 4.252523 5.052678 23 H 4.381734 3.267951 3.796108 5.163345 5.939786 6 7 8 9 10 6 C 0.000000 7 H 3.448610 0.000000 8 H 3.902158 2.496555 0.000000 9 H 2.138053 4.975707 4.299385 0.000000 10 H 1.093650 4.302467 4.985008 2.528822 0.000000 11 O 3.564190 4.515926 2.647054 2.580322 4.489525 12 O 2.363558 2.643272 4.509985 4.495319 2.575646 13 C 3.594819 3.408166 3.386783 4.478148 4.420495 14 H 2.823052 3.716041 3.690553 3.608260 3.551025 15 H 4.510200 4.375854 4.388388 5.313472 5.214547 16 C 4.210890 3.481535 2.463460 4.642360 5.209582 17 H 4.551631 4.327400 2.757231 4.471974 5.541409 18 C 5.071185 3.239119 2.557139 5.790188 6.084746 19 H 5.974409 3.920166 2.864637 6.520976 7.021440 20 C 3.757833 2.368621 3.331286 5.180674 4.558079 21 H 3.826574 2.638709 4.197993 5.553349 4.418788 22 C 4.860866 2.565894 3.110272 6.073779 5.768292 23 H 5.637257 2.833336 3.760753 6.992195 6.500238 11 12 13 14 15 11 O 0.000000 12 O 5.355855 0.000000 13 C 3.808851 3.792976 0.000000 14 H 3.488350 3.494415 1.098077 0.000000 15 H 4.661397 4.571296 1.112211 1.762532 0.000000 16 C 3.106290 4.716880 1.516652 2.224321 2.168486 17 H 2.583950 5.491877 2.291106 2.671458 2.774505 18 C 4.156509 5.034920 2.358463 3.318124 2.841843 19 H 4.576224 5.990927 3.393651 4.325697 3.781799 20 C 4.636009 3.058183 1.523759 2.239494 2.167937 21 H 5.444276 2.530293 2.292416 2.714491 2.722020 22 C 4.959113 4.190981 2.357616 3.325766 2.831642 23 H 5.895380 4.608009 3.391422 4.336144 3.764617 16 17 18 19 20 16 C 0.000000 17 H 1.077411 0.000000 18 C 1.407195 2.227134 0.000000 19 H 2.216346 2.684508 1.076050 0.000000 20 C 2.313260 3.351578 2.301038 3.335915 0.000000 21 H 3.358180 4.364359 3.340133 4.340851 1.079404 22 C 2.287584 3.331505 1.411347 2.216055 1.420774 23 H 3.323110 4.333275 2.216729 2.660444 2.225330 21 22 23 21 H 0.000000 22 C 2.230951 0.000000 23 H 2.681956 1.075780 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190243 -1.436274 -0.216188 2 6 0 0.070102 -0.716266 -0.892176 3 6 0 0.051766 0.686491 -0.911410 4 6 0 1.096373 1.497954 -0.257315 5 6 0 2.274717 0.741232 0.290997 6 6 0 2.301990 -0.591161 0.329870 7 1 0 -0.395415 -1.283487 -1.704238 8 1 0 -0.508035 1.210492 -1.691181 9 1 0 3.092745 1.368871 0.652750 10 1 0 3.141475 -1.157893 0.742363 11 8 0 1.036110 2.706369 -0.146881 12 8 0 1.225119 -2.646091 -0.121813 13 6 0 -1.088115 -0.052310 1.397368 14 1 0 -0.055166 0.001123 1.766060 15 1 0 -1.728237 -0.137109 2.302943 16 6 0 -1.541423 1.115977 0.543054 17 1 0 -1.310148 2.141968 0.776872 18 6 0 -2.574727 0.652773 -0.292363 19 1 0 -3.249226 1.268567 -0.861338 20 6 0 -1.406171 -1.190837 0.435891 21 1 0 -1.147338 -2.217400 0.646338 22 6 0 -2.508589 -0.755935 -0.347774 23 1 0 -3.127491 -1.387231 -0.960740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1477531 0.9362517 0.6064672 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3571806772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 0.003015 0.000463 -0.038858 Ang= 4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.488803473294E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 1.0012 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 0.001099842 -0.000090309 0.000552504 2 6 -0.004646520 -0.000356308 0.004637601 3 6 -0.006825074 0.002906811 -0.001501913 4 6 0.000748820 -0.001839107 0.002356795 5 6 -0.000301125 0.000192846 0.000285188 6 6 0.001270562 -0.000465716 -0.000283159 7 1 0.000758792 0.000582212 -0.001496358 8 1 0.000766106 -0.000453357 -0.000223398 9 1 -0.000277078 -0.000128693 0.000641146 10 1 -0.000114003 0.000113523 -0.000033202 11 8 0.000236766 0.000371116 -0.000657095 12 8 0.000110313 0.000309506 0.000049191 13 6 -0.000531029 0.000527812 0.000973123 14 1 0.000386492 -0.000533133 -0.000600750 15 1 0.000450110 0.000218306 0.000627894 16 6 0.007169034 0.000107166 -0.001988957 17 1 -0.000581731 0.000304345 0.000810393 18 6 -0.002679890 -0.007062265 -0.001210427 19 1 0.000102942 0.000198219 -0.000205515 20 6 0.004788449 0.000880084 -0.004230531 21 1 -0.001698918 -0.000627295 0.001504864 22 6 -0.000302269 0.005012159 -0.000093824 23 1 0.000069408 -0.000167922 0.000086429 ------------------------------------------------------------------- Cartesian Forces: Max 0.007169034 RMS 0.002117339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294768 RMS 0.001256483 Search for a saddle point. Step number 17 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 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11420 -0.00064 0.00174 0.00459 0.00894 Eigenvalues --- 0.01171 0.01611 0.01831 0.02062 0.02234 Eigenvalues --- 0.02404 0.02720 0.02751 0.03128 0.03432 Eigenvalues --- 0.03577 0.03824 0.04012 0.04515 0.05438 Eigenvalues --- 0.05820 0.05988 0.06317 0.07763 0.08247 Eigenvalues --- 0.09023 0.09222 0.09626 0.10346 0.10463 Eigenvalues --- 0.11406 0.13236 0.14330 0.14484 0.15611 Eigenvalues --- 0.16735 0.17404 0.17839 0.21139 0.22405 Eigenvalues --- 0.24506 0.25409 0.25904 0.26075 0.26212 Eigenvalues --- 0.26360 0.26632 0.27356 0.27564 0.28540 Eigenvalues --- 0.32205 0.32682 0.34418 0.35938 0.37155 Eigenvalues --- 0.37421 0.39265 0.44314 0.57107 0.66716 Eigenvalues --- 0.68784 0.82336 0.83782 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D54 1 0.48002 -0.21514 -0.19991 0.19817 0.18362 D53 D63 D50 D46 D12 1 0.17942 -0.17735 0.17676 -0.17511 -0.16650 RFO step: Lambda0=6.927824988D-04 Lambda=-1.29989481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09986822 RMS(Int)= 0.00631020 Iteration 2 RMS(Cart)= 0.00972674 RMS(Int)= 0.00099313 Iteration 3 RMS(Cart)= 0.00005516 RMS(Int)= 0.00099213 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00099213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82202 0.00166 0.00000 0.02381 0.02422 2.84624 R2 2.83357 0.00019 0.00000 -0.00786 -0.00789 2.82567 R3 2.29411 -0.00030 0.00000 -0.00275 -0.00275 2.29137 R4 2.65130 0.00024 0.00000 -0.03311 -0.03261 2.61869 R5 2.06827 0.00046 0.00000 0.01035 0.01035 2.07863 R6 2.78856 0.00102 0.00000 -0.00622 -0.00619 2.78236 R7 2.06664 -0.00040 0.00000 -0.01166 -0.01166 2.05497 R8 4.15661 -0.00829 0.00000 0.23557 0.23557 4.39218 R9 2.84199 0.00019 0.00000 0.00439 0.00392 2.84591 R10 2.29592 0.00034 0.00000 0.00287 0.00287 2.29878 R11 2.51946 -0.00009 0.00000 -0.00110 -0.00153 2.51792 R12 2.06488 -0.00007 0.00000 0.00076 0.00076 2.06564 R13 2.06670 -0.00016 0.00000 -0.00125 -0.00125 2.06545 R14 2.07507 0.00012 0.00000 -0.00108 -0.00108 2.07398 R15 2.10177 0.00022 0.00000 0.00040 0.00040 2.10217 R16 2.86606 -0.00047 0.00000 -0.00873 -0.00837 2.85769 R17 2.87949 0.00029 0.00000 0.01842 0.01860 2.89809 R18 2.03601 0.00030 0.00000 -0.00521 -0.00521 2.03080 R19 2.65921 0.00315 0.00000 -0.01193 -0.01191 2.64730 R20 2.03344 0.00017 0.00000 0.00084 0.00084 2.03428 R21 2.66706 -0.00458 0.00000 0.00498 0.00463 2.67169 R22 2.03978 0.00062 0.00000 0.00488 0.00488 2.04466 R23 2.68487 0.00063 0.00000 -0.01380 -0.01405 2.67082 R24 2.03293 0.00001 0.00000 0.00101 0.00101 2.03394 A1 2.03672 0.00060 0.00000 0.00993 0.00738 2.04410 A2 2.13794 -0.00014 0.00000 -0.01512 -0.01403 2.12390 A3 2.10838 -0.00046 0.00000 0.00568 0.00675 2.11513 A4 2.09216 -0.00035 0.00000 0.00769 0.00485 2.09701 A5 1.98780 0.00076 0.00000 -0.01732 -0.01712 1.97068 A6 2.09721 -0.00092 0.00000 -0.02374 -0.02396 2.07324 A7 2.13469 -0.00062 0.00000 -0.00698 -0.01072 2.12396 A8 2.08923 0.00020 0.00000 0.02627 0.02582 2.11506 A9 1.76769 -0.00306 0.00000 -0.02990 -0.03052 1.73717 A10 1.99866 0.00072 0.00000 0.01589 0.01495 2.01361 A11 1.68330 0.00043 0.00000 -0.05120 -0.05128 1.63202 A12 1.57796 0.00217 0.00000 -0.01123 -0.01059 1.56737 A13 2.02591 0.00066 0.00000 0.02013 0.01671 2.04262 A14 2.15571 -0.00047 0.00000 -0.01067 -0.00907 2.14664 A15 2.10155 -0.00019 0.00000 -0.00935 -0.00778 2.09377 A16 2.12881 0.00010 0.00000 0.00504 0.00123 2.13005 A17 2.00232 0.00012 0.00000 -0.00103 0.00080 2.00312 A18 2.15205 -0.00022 0.00000 -0.00394 -0.00214 2.14991 A19 2.13823 -0.00042 0.00000 -0.01051 -0.01400 2.12423 A20 1.99809 0.00025 0.00000 0.00622 0.00773 2.00582 A21 2.14668 0.00017 0.00000 0.00490 0.00638 2.15306 A22 1.84599 -0.00025 0.00000 -0.00184 -0.00170 1.84429 A23 2.01840 0.00066 0.00000 0.01154 0.01099 2.02939 A24 2.03149 -0.00043 0.00000 -0.01342 -0.01397 2.01752 A25 1.92340 0.00022 0.00000 -0.00240 -0.00245 1.92096 A26 1.91416 0.00098 0.00000 -0.00008 -0.00033 1.91384 A27 1.72920 -0.00111 0.00000 0.00632 0.00754 1.73674 A28 1.57637 -0.00341 0.00000 -0.05031 -0.05023 1.52614 A29 1.74565 0.00253 0.00000 0.00874 0.00903 1.75467 A30 1.64589 -0.00038 0.00000 -0.05094 -0.05079 1.59510 A31 2.14974 -0.00015 0.00000 0.01567 0.01452 2.16426 A32 1.87583 0.00012 0.00000 0.00525 0.00343 1.87925 A33 2.21420 0.00024 0.00000 0.00631 0.00494 2.21914 A34 2.19669 0.00005 0.00000 -0.01210 -0.01251 2.18417 A35 1.89384 -0.00019 0.00000 0.00523 0.00580 1.89964 A36 2.18930 0.00009 0.00000 0.00862 0.00825 2.19755 A37 2.13830 -0.00048 0.00000 -0.02632 -0.02850 2.10981 A38 1.85593 0.00033 0.00000 -0.00606 -0.00733 1.84860 A39 2.19533 -0.00035 0.00000 -0.01490 -0.01772 2.17760 A40 1.89677 0.00064 0.00000 0.00322 0.00364 1.90042 A41 2.19092 -0.00010 0.00000 -0.00093 -0.00113 2.18979 A42 2.19081 -0.00061 0.00000 -0.00178 -0.00199 2.18882 D1 -0.07414 0.00072 0.00000 0.15401 0.15438 0.08024 D2 2.58998 -0.00057 0.00000 0.07713 0.07725 2.66723 D3 3.08599 0.00067 0.00000 0.12357 0.12440 -3.07280 D4 -0.53308 -0.00062 0.00000 0.04668 0.04726 -0.48582 D5 0.06440 0.00021 0.00000 -0.07121 -0.07054 -0.00614 D6 -3.05700 -0.00023 0.00000 -0.10465 -0.10376 3.12243 D7 -3.09540 0.00027 0.00000 -0.04155 -0.04095 -3.13634 D8 0.06639 -0.00018 0.00000 -0.07499 -0.07417 -0.00778 D9 -0.02228 -0.00132 0.00000 -0.06547 -0.06514 -0.08742 D10 2.73213 -0.00023 0.00000 0.04606 0.04678 2.77891 D11 -1.85775 0.00055 0.00000 0.02198 0.02200 -1.83575 D12 -2.65643 -0.00042 0.00000 0.01374 0.01394 -2.64249 D13 0.09798 0.00067 0.00000 0.12527 0.12586 0.22384 D14 1.79129 0.00146 0.00000 0.10119 0.10107 1.89237 D15 0.12474 0.00099 0.00000 -0.10185 -0.10182 0.02292 D16 -3.01176 0.00106 0.00000 -0.12660 -0.12641 -3.13817 D17 -2.64809 0.00004 0.00000 -0.21054 -0.21030 -2.85840 D18 0.49860 0.00011 0.00000 -0.23529 -0.23489 0.26371 D19 2.00482 -0.00266 0.00000 -0.17659 -0.17610 1.82872 D20 -1.13168 -0.00260 0.00000 -0.20134 -0.20069 -1.33237 D21 0.64629 -0.00003 0.00000 -0.00886 -0.00819 0.63810 D22 2.80738 -0.00060 0.00000 -0.00263 -0.00280 2.80458 D23 -1.23087 0.00014 0.00000 -0.00856 -0.00956 -1.24043 D24 -1.53225 0.00133 0.00000 0.02325 0.02431 -1.50794 D25 0.62884 0.00076 0.00000 0.02948 0.02970 0.65855 D26 2.87378 0.00151 0.00000 0.02355 0.02294 2.89672 D27 2.74847 0.00030 0.00000 0.01173 0.01251 2.76098 D28 -1.37362 -0.00027 0.00000 0.01796 0.01790 -1.35572 D29 0.87131 0.00047 0.00000 0.01203 0.01114 0.88245 D30 -0.13617 -0.00009 0.00000 0.18881 0.18948 0.05330 D31 3.00915 0.00012 0.00000 0.16961 0.17050 -3.10354 D32 3.00049 -0.00015 0.00000 0.21273 0.21328 -3.06942 D33 -0.13737 0.00006 0.00000 0.19353 0.19430 0.05693 D34 0.04308 -0.00054 0.00000 -0.10353 -0.10237 -0.05929 D35 -3.12043 -0.00005 0.00000 -0.06725 -0.06631 3.09645 D36 -3.10257 -0.00075 0.00000 -0.08266 -0.08177 3.09885 D37 0.01711 -0.00027 0.00000 -0.04638 -0.04571 -0.02860 D38 1.04526 0.00036 0.00000 0.03258 0.03259 1.07785 D39 -0.73862 -0.00038 0.00000 0.05347 0.05386 -0.68476 D40 2.69656 -0.00112 0.00000 -0.03660 -0.03662 2.65994 D41 3.13719 0.00067 0.00000 0.03641 0.03618 -3.10981 D42 1.35331 -0.00007 0.00000 0.05729 0.05746 1.41077 D43 -1.49470 -0.00081 0.00000 -0.03277 -0.03302 -1.52772 D44 -1.13948 0.00131 0.00000 0.03852 0.03858 -1.10090 D45 -2.92336 0.00057 0.00000 0.05941 0.05986 -2.86351 D46 0.51182 -0.00017 0.00000 -0.03066 -0.03062 0.48119 D47 0.87576 0.00095 0.00000 0.10503 0.10451 0.98027 D48 -2.69469 -0.00017 0.00000 0.00068 0.00080 -2.69389 D49 -1.21819 0.00081 0.00000 0.11690 0.11661 -1.10158 D50 1.49454 -0.00031 0.00000 0.01255 0.01290 1.50744 D51 3.05135 0.00075 0.00000 0.11663 0.11589 -3.11595 D52 -0.51910 -0.00037 0.00000 0.01228 0.01218 -0.50692 D53 -1.78548 -0.00281 0.00000 -0.05285 -0.05279 -1.83827 D54 1.27172 -0.00350 0.00000 -0.03028 -0.03027 1.24144 D55 2.89735 0.00088 0.00000 0.01579 0.01590 2.91325 D56 -0.32864 0.00019 0.00000 0.03835 0.03841 -0.29022 D57 0.06335 0.00020 0.00000 -0.08061 -0.08033 -0.01698 D58 3.12055 -0.00049 0.00000 -0.05804 -0.05782 3.06273 D59 -0.02187 -0.00069 0.00000 -0.03273 -0.03267 -0.05454 D60 -3.06417 -0.00004 0.00000 -0.03812 -0.03828 -3.10245 D61 3.03577 -0.00137 0.00000 -0.01154 -0.01120 3.02458 D62 -0.00653 -0.00073 0.00000 -0.01692 -0.01681 -0.02334 D63 0.35987 0.00086 0.00000 0.00946 0.00916 0.36903 D64 -2.88101 0.00025 0.00000 0.01491 0.01483 -2.86618 D65 3.05449 -0.00034 0.00000 -0.10283 -0.10301 2.95148 D66 -0.18639 -0.00095 0.00000 -0.09738 -0.09734 -0.28373 Item Value Threshold Converged? Maximum Force 0.008295 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.469373 0.001800 NO RMS Displacement 0.100134 0.001200 NO Predicted change in Energy=-7.136723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000511 0.276138 0.129160 2 6 0 -1.087929 1.001765 -0.617366 3 6 0 -1.040098 2.380175 -0.751528 4 6 0 -0.001870 3.186383 -0.088231 5 6 0 1.028415 2.443772 0.721121 6 6 0 1.047795 1.113325 0.791112 7 1 0 -1.517877 0.404578 -1.434942 8 1 0 -1.594621 2.889085 -1.536416 9 1 0 1.758769 3.080168 1.227507 10 1 0 1.809083 0.551243 1.338041 11 8 0 0.060318 4.397241 -0.186918 12 8 0 0.024311 -0.933888 0.203476 13 6 0 -2.199611 1.825906 1.640847 14 1 0 -1.161402 1.884989 1.991770 15 1 0 -2.823041 1.747420 2.558809 16 6 0 -2.682424 2.973417 0.782400 17 1 0 -2.426745 4.002709 0.955803 18 6 0 -3.691318 2.482063 -0.056172 19 1 0 -4.364780 3.088924 -0.636701 20 6 0 -2.515739 0.655981 0.701022 21 1 0 -2.319353 -0.365191 0.999906 22 6 0 -3.622166 1.070083 -0.074778 23 1 0 -4.251293 0.421678 -0.659779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506166 0.000000 3 C 2.507080 1.385750 0.000000 4 C 2.918354 2.496411 1.472363 0.000000 5 C 2.470960 2.889610 2.539977 1.505991 0.000000 6 C 1.495282 2.560776 2.888589 2.484474 1.332427 7 H 2.183669 1.099962 2.144367 3.442433 3.910309 8 H 3.485123 2.159483 1.087444 2.173128 3.489283 9 H 3.487180 3.978317 3.498604 2.200522 1.093089 10 H 2.192718 3.524099 3.978584 3.501110 2.138154 11 O 4.133639 3.610127 2.366063 1.216463 2.361734 12 O 1.212540 2.378573 3.609434 4.130668 3.561568 13 C 3.086667 2.648503 2.715721 3.109771 3.412888 14 H 2.721720 2.755553 2.790270 2.713770 2.592698 15 H 4.005036 3.695227 3.812820 4.127523 4.323854 16 C 3.860075 2.896407 2.324243 2.826434 3.748947 17 H 4.523521 3.643207 2.733201 2.763407 3.797827 18 C 4.304655 3.046942 2.742785 3.756211 4.783464 19 H 5.249197 3.885146 3.401326 4.398330 5.598790 20 C 2.608222 1.973918 2.694487 3.653135 3.969588 21 H 2.559545 2.449600 3.498721 4.378179 4.378989 22 C 3.714259 2.592570 2.973450 4.193501 4.914100 23 H 4.326828 3.216390 3.762433 5.101751 5.819885 6 7 8 9 10 6 C 0.000000 7 H 3.469915 0.000000 8 H 3.943739 2.487762 0.000000 9 H 2.136444 4.998382 4.349829 0.000000 10 H 1.092991 4.333544 5.031224 2.531839 0.000000 11 O 3.565916 4.470975 2.614289 2.572939 4.491702 12 O 2.363032 2.618062 4.501476 4.491061 2.584234 13 C 3.431540 3.456213 3.404609 4.172864 4.217356 14 H 2.630132 3.749806 3.693776 3.246528 3.321148 15 H 4.302348 4.410978 4.425300 4.953944 4.937377 16 C 4.168279 3.587717 2.562682 4.464719 5.133158 17 H 4.521957 4.414550 2.853725 4.294582 5.477314 18 C 5.005050 3.307688 2.598640 5.631075 5.993856 19 H 5.936127 3.993465 2.919452 6.401031 6.961036 20 C 3.593891 2.370922 3.292619 4.942194 4.372740 21 H 3.683380 2.676452 4.189091 5.343536 4.242425 22 C 4.749754 2.592484 3.091293 5.889894 5.635931 23 H 5.537490 2.841256 3.730214 6.837416 6.382494 11 12 13 14 15 11 O 0.000000 12 O 5.345525 0.000000 13 C 3.880692 3.824700 0.000000 14 H 3.542695 3.542595 1.097505 0.000000 15 H 4.782712 4.565569 1.112421 1.761109 0.000000 16 C 3.238748 4.788382 1.512224 2.227276 2.162977 17 H 2.765312 5.562703 2.293326 2.675642 2.795176 18 C 4.214235 5.053913 2.352786 3.309235 2.851619 19 H 4.636323 6.012739 3.386797 4.315084 3.793135 20 C 4.628340 3.037613 1.533601 2.238464 2.176476 21 H 5.454553 2.539779 2.286056 2.718079 2.673388 22 C 4.964197 4.170146 2.353359 3.315125 2.834284 23 H 5.883765 4.567664 3.387349 4.326594 3.762553 16 17 18 19 20 16 C 0.000000 17 H 1.074654 0.000000 18 C 1.400892 2.221622 0.000000 19 H 2.203976 2.669654 1.076496 0.000000 20 C 2.324848 3.357592 2.299979 3.335815 0.000000 21 H 3.365328 4.369443 3.332333 4.335108 1.081985 22 C 2.289225 3.330379 1.413795 2.223275 1.413338 23 H 3.324546 4.331613 2.218807 2.669759 2.217842 21 22 23 21 H 0.000000 22 C 2.216366 0.000000 23 H 2.665729 1.076316 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224245 -1.400321 -0.237909 2 6 0 0.076643 -0.703444 -0.920483 3 6 0 0.037535 0.680580 -0.977519 4 6 0 1.040065 1.511740 -0.290526 5 6 0 2.132130 0.790870 0.454959 6 6 0 2.233898 -0.537653 0.449311 7 1 0 -0.335183 -1.280121 -1.761768 8 1 0 -0.565013 1.196671 -1.721239 9 1 0 2.834093 1.442386 0.981854 10 1 0 3.040457 -1.080807 0.948386 11 8 0 1.026287 2.727721 -0.321897 12 8 0 1.323211 -2.608804 -0.232528 13 6 0 -1.030099 -0.075516 1.402317 14 1 0 0.010503 0.028316 1.735308 15 1 0 -1.626046 -0.242963 2.326594 16 6 0 -1.601586 1.085475 0.619806 17 1 0 -1.404915 2.117496 0.845938 18 6 0 -2.598049 0.579566 -0.224952 19 1 0 -3.320470 1.174636 -0.756783 20 6 0 -1.296414 -1.209168 0.404398 21 1 0 -1.031463 -2.231140 0.641178 22 6 0 -2.443728 -0.822242 -0.324632 23 1 0 -3.045781 -1.475122 -0.932691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1320153 0.9492562 0.6197782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1661080998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000035 0.000075 -0.014113 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.497966441055E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0012 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 0.000413051 -0.000614386 -0.001477823 2 6 0.001013596 -0.013434622 0.000001725 3 6 0.002755077 0.012884416 0.002529043 4 6 -0.001207190 0.001438973 -0.000628319 5 6 0.000665313 0.001720193 -0.000502762 6 6 0.000023908 -0.000537269 0.000766479 7 1 -0.001068647 -0.000631261 0.000865541 8 1 -0.000330743 0.000376401 -0.001174079 9 1 0.000335103 0.000026493 -0.000868543 10 1 -0.000240475 0.000057723 0.000132690 11 8 0.000262275 0.000178389 0.000813480 12 8 0.000673006 -0.000798809 -0.000309078 13 6 -0.000349145 -0.000653691 -0.000344167 14 1 -0.000019321 0.000711164 0.000120750 15 1 0.000430128 -0.000221368 0.000233634 16 6 0.001856364 -0.003177031 -0.003109355 17 1 0.000069424 0.000366414 0.001221534 18 6 -0.001260463 0.000055905 0.001307871 19 1 -0.000148647 -0.000794335 -0.001138284 20 6 0.000988201 0.000449230 0.005665187 21 1 -0.000111469 -0.000792180 -0.000152533 22 6 -0.004768690 0.003283275 -0.003286652 23 1 0.000019345 0.000106377 -0.000666338 ------------------------------------------------------------------- Cartesian Forces: Max 0.013434622 RMS 0.002664290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013882816 RMS 0.001701201 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11426 0.00009 0.00203 0.00574 0.00905 Eigenvalues --- 0.01178 0.01628 0.01825 0.02055 0.02230 Eigenvalues --- 0.02398 0.02707 0.02742 0.03145 0.03429 Eigenvalues --- 0.03552 0.03816 0.03966 0.04497 0.05437 Eigenvalues --- 0.05829 0.05994 0.06301 0.07812 0.08270 Eigenvalues --- 0.09053 0.09225 0.09611 0.10329 0.10467 Eigenvalues --- 0.11359 0.13290 0.14332 0.14482 0.15564 Eigenvalues --- 0.16740 0.17325 0.17810 0.21061 0.22233 Eigenvalues --- 0.24494 0.25400 0.25972 0.26075 0.26208 Eigenvalues --- 0.26358 0.26633 0.27356 0.27567 0.28518 Eigenvalues --- 0.32220 0.32710 0.34415 0.35980 0.37092 Eigenvalues --- 0.37556 0.39282 0.44320 0.57416 0.66701 Eigenvalues --- 0.68856 0.82371 0.83800 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D54 1 0.47955 -0.21235 -0.20155 0.19846 0.18483 D53 D63 D50 D46 D12 1 0.18091 -0.17727 0.17627 -0.17625 -0.16529 RFO step: Lambda0=2.650287358D-08 Lambda=-2.39802138D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04119906 RMS(Int)= 0.00101906 Iteration 2 RMS(Cart)= 0.00127210 RMS(Int)= 0.00037468 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00037468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84624 0.00049 0.00000 -0.02027 -0.02020 2.82604 R2 2.82567 0.00140 0.00000 0.00904 0.00886 2.83453 R3 2.29137 0.00079 0.00000 0.00186 0.00186 2.29322 R4 2.61869 0.01388 0.00000 0.03844 0.03869 2.65738 R5 2.07863 0.00012 0.00000 -0.00736 -0.00736 2.07127 R6 2.78236 -0.00006 0.00000 0.00681 0.00699 2.78936 R7 2.05497 0.00119 0.00000 0.00801 0.00801 2.06298 R8 4.39218 0.00206 0.00000 -0.16268 -0.16268 4.22950 R9 2.84591 -0.00027 0.00000 -0.00389 -0.00397 2.84194 R10 2.29878 0.00012 0.00000 -0.00165 -0.00165 2.29713 R11 2.51792 0.00195 0.00000 0.00323 0.00299 2.52091 R12 2.06564 -0.00016 0.00000 -0.00080 -0.00080 2.06484 R13 2.06545 -0.00013 0.00000 0.00032 0.00032 2.06577 R14 2.07398 0.00006 0.00000 0.00169 0.00169 2.07567 R15 2.10217 -0.00003 0.00000 0.00033 0.00033 2.10250 R16 2.85769 -0.00010 0.00000 0.00420 0.00448 2.86217 R17 2.89809 -0.00069 0.00000 -0.01840 -0.01827 2.87982 R18 2.03080 0.00056 0.00000 0.00534 0.00534 2.03614 R19 2.64730 0.00145 0.00000 0.00504 0.00513 2.65243 R20 2.03428 0.00026 0.00000 0.00131 0.00131 2.03559 R21 2.67169 -0.00270 0.00000 -0.00249 -0.00276 2.66893 R22 2.04466 0.00069 0.00000 -0.00285 -0.00285 2.04180 R23 2.67082 0.00479 0.00000 0.00650 0.00623 2.67705 R24 2.03394 0.00029 0.00000 0.00045 0.00045 2.03439 A1 2.04410 -0.00018 0.00000 -0.00283 -0.00306 2.04104 A2 2.12390 0.00049 0.00000 0.00998 0.01000 2.13390 A3 2.11513 -0.00031 0.00000 -0.00694 -0.00692 2.10821 A4 2.09701 -0.00199 0.00000 -0.00449 -0.00473 2.09228 A5 1.97068 0.00025 0.00000 0.02073 0.02001 1.99069 A6 2.07324 0.00151 0.00000 0.01599 0.01522 2.08846 A7 2.12396 -0.00031 0.00000 0.00428 0.00359 2.12756 A8 2.11506 0.00057 0.00000 -0.01936 -0.01985 2.09521 A9 1.73717 0.00332 0.00000 0.01516 0.01495 1.75211 A10 2.01361 -0.00056 0.00000 -0.00080 -0.00164 2.01197 A11 1.63202 -0.00012 0.00000 0.03370 0.03349 1.66551 A12 1.56737 -0.00232 0.00000 0.01112 0.01134 1.57871 A13 2.04262 -0.00001 0.00000 -0.00571 -0.00564 2.03697 A14 2.14664 0.00080 0.00000 0.00171 0.00167 2.14831 A15 2.09377 -0.00081 0.00000 0.00404 0.00400 2.09777 A16 2.13005 0.00087 0.00000 -0.00045 -0.00086 2.12919 A17 2.00312 -0.00064 0.00000 -0.00026 -0.00007 2.00305 A18 2.14991 -0.00025 0.00000 0.00080 0.00099 2.15090 A19 2.12423 0.00161 0.00000 0.01097 0.01043 2.13467 A20 2.00582 -0.00083 0.00000 -0.00606 -0.00586 1.99996 A21 2.15306 -0.00078 0.00000 -0.00471 -0.00450 2.14855 A22 1.84429 -0.00023 0.00000 -0.00564 -0.00554 1.83874 A23 2.02939 -0.00018 0.00000 -0.00968 -0.01003 2.01935 A24 2.01752 0.00129 0.00000 0.01070 0.01030 2.02782 A25 1.92096 0.00026 0.00000 0.00610 0.00609 1.92704 A26 1.91384 -0.00067 0.00000 0.00237 0.00231 1.91615 A27 1.73674 -0.00052 0.00000 -0.00275 -0.00202 1.73472 A28 1.52614 0.00337 0.00000 0.04731 0.04720 1.57334 A29 1.75467 -0.00273 0.00000 -0.00625 -0.00587 1.74881 A30 1.59510 0.00139 0.00000 0.03355 0.03345 1.62855 A31 2.16426 -0.00026 0.00000 -0.01848 -0.01925 2.14501 A32 1.87925 0.00059 0.00000 0.00381 0.00271 1.88196 A33 2.21914 -0.00061 0.00000 -0.00040 -0.00132 2.21782 A34 2.18417 0.00076 0.00000 0.01915 0.01867 2.20285 A35 1.89964 0.00060 0.00000 -0.00436 -0.00407 1.89557 A36 2.19755 -0.00135 0.00000 -0.01680 -0.01715 2.18039 A37 2.10981 0.00030 0.00000 0.02098 0.01968 2.12949 A38 1.84860 0.00044 0.00000 0.01425 0.01336 1.86196 A39 2.17760 -0.00041 0.00000 0.01116 0.00944 2.18705 A40 1.90042 -0.00093 0.00000 -0.00137 -0.00123 1.89919 A41 2.18979 0.00015 0.00000 -0.00035 -0.00042 2.18937 A42 2.18882 0.00083 0.00000 0.00094 0.00086 2.18968 D1 0.08024 0.00016 0.00000 0.02198 0.02184 0.10208 D2 2.66723 0.00029 0.00000 0.08458 0.08467 2.75190 D3 -3.07280 0.00019 0.00000 0.04263 0.04258 -3.03022 D4 -0.48582 0.00032 0.00000 0.10524 0.10541 -0.38040 D5 -0.00614 -0.00057 0.00000 -0.06298 -0.06308 -0.06922 D6 3.12243 -0.00014 0.00000 -0.04672 -0.04676 3.07567 D7 -3.13634 -0.00060 0.00000 -0.08364 -0.08362 3.06323 D8 -0.00778 -0.00018 0.00000 -0.06739 -0.06730 -0.07507 D9 -0.08742 0.00020 0.00000 0.02859 0.02857 -0.05885 D10 2.77891 -0.00118 0.00000 -0.04160 -0.04114 2.73777 D11 -1.83575 -0.00175 0.00000 -0.02331 -0.02327 -1.85902 D12 -2.64249 0.00053 0.00000 -0.03855 -0.03876 -2.68125 D13 0.22384 -0.00085 0.00000 -0.10874 -0.10846 0.11538 D14 1.89237 -0.00141 0.00000 -0.09045 -0.09059 1.80177 D15 0.02292 -0.00036 0.00000 -0.04248 -0.04244 -0.01952 D16 -3.13817 -0.00103 0.00000 -0.04031 -0.04029 3.10473 D17 -2.85840 0.00079 0.00000 0.02673 0.02694 -2.83145 D18 0.26371 0.00011 0.00000 0.02890 0.02909 0.29279 D19 1.82872 0.00346 0.00000 -0.00158 -0.00146 1.82726 D20 -1.33237 0.00278 0.00000 0.00059 0.00069 -1.33168 D21 0.63810 -0.00089 0.00000 -0.00077 -0.00006 0.63804 D22 2.80458 -0.00070 0.00000 -0.01086 -0.01056 2.79402 D23 -1.24043 -0.00146 0.00000 -0.00380 -0.00419 -1.24462 D24 -1.50794 -0.00115 0.00000 -0.01602 -0.01569 -1.52362 D25 0.65855 -0.00096 0.00000 -0.02612 -0.02619 0.63236 D26 2.89672 -0.00172 0.00000 -0.01905 -0.01981 2.87691 D27 2.76098 -0.00043 0.00000 -0.01681 -0.01636 2.74462 D28 -1.35572 -0.00024 0.00000 -0.02691 -0.02686 -1.38258 D29 0.88245 -0.00100 0.00000 -0.01985 -0.02049 0.86196 D30 0.05330 0.00009 0.00000 0.00167 0.00183 0.05514 D31 -3.10354 -0.00049 0.00000 0.00739 0.00748 -3.09606 D32 -3.06942 0.00073 0.00000 -0.00040 -0.00022 -3.06964 D33 0.05693 0.00014 0.00000 0.00531 0.00543 0.06235 D34 -0.05929 0.00020 0.00000 0.05009 0.05014 -0.00915 D35 3.09645 -0.00026 0.00000 0.03243 0.03242 3.12887 D36 3.09885 0.00084 0.00000 0.04389 0.04402 -3.14032 D37 -0.02860 0.00038 0.00000 0.02624 0.02630 -0.00230 D38 1.07785 -0.00122 0.00000 -0.04499 -0.04512 1.03273 D39 -0.68476 -0.00019 0.00000 -0.06796 -0.06749 -0.75224 D40 2.65994 0.00128 0.00000 0.00514 0.00508 2.66502 D41 -3.10981 -0.00144 0.00000 -0.05452 -0.05477 3.11860 D42 1.41077 -0.00040 0.00000 -0.07748 -0.07714 1.33363 D43 -1.52772 0.00107 0.00000 -0.00439 -0.00458 -1.53230 D44 -1.10090 -0.00235 0.00000 -0.05101 -0.05098 -1.15188 D45 -2.86351 -0.00131 0.00000 -0.07397 -0.07335 -2.93685 D46 0.48119 0.00016 0.00000 -0.00088 -0.00078 0.48041 D47 0.98027 0.00007 0.00000 -0.04894 -0.04926 0.93100 D48 -2.69389 0.00047 0.00000 0.02969 0.02979 -2.66411 D49 -1.10158 -0.00001 0.00000 -0.05065 -0.05083 -1.15241 D50 1.50744 0.00040 0.00000 0.02799 0.02822 1.53566 D51 -3.11595 0.00018 0.00000 -0.05702 -0.05751 3.10973 D52 -0.50692 0.00059 0.00000 0.02162 0.02154 -0.48538 D53 -1.83827 0.00321 0.00000 0.07461 0.07480 -1.76347 D54 1.24144 0.00333 0.00000 0.03986 0.03984 1.28128 D55 2.91325 -0.00078 0.00000 0.01425 0.01440 2.92765 D56 -0.29022 -0.00066 0.00000 -0.02051 -0.02056 -0.31079 D57 -0.01698 0.00069 0.00000 0.09301 0.09353 0.07655 D58 3.06273 0.00081 0.00000 0.05825 0.05858 3.12130 D59 -0.05454 0.00102 0.00000 0.03720 0.03711 -0.01743 D60 -3.10245 0.00044 0.00000 0.04593 0.04558 -3.05687 D61 3.02458 0.00123 0.00000 0.00371 0.00429 3.02887 D62 -0.02334 0.00065 0.00000 0.01244 0.01277 -0.01057 D63 0.36903 -0.00081 0.00000 -0.03420 -0.03445 0.33458 D64 -2.86618 -0.00028 0.00000 -0.04301 -0.04301 -2.90919 D65 2.95148 -0.00009 0.00000 0.05229 0.05203 3.00351 D66 -0.28373 0.00044 0.00000 0.04348 0.04347 -0.24026 Item Value Threshold Converged? Maximum Force 0.013883 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.158075 0.001800 NO RMS Displacement 0.040884 0.001200 NO Predicted change in Energy=-1.412036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027500 0.282190 0.100442 2 6 0 -1.076055 0.997985 -0.611074 3 6 0 -1.048195 2.399995 -0.716238 4 6 0 0.008848 3.209179 -0.078550 5 6 0 1.045718 2.462626 0.714697 6 6 0 1.054455 1.130761 0.789792 7 1 0 -1.560945 0.404805 -1.394900 8 1 0 -1.598987 2.899225 -1.515719 9 1 0 1.786573 3.095252 1.209511 10 1 0 1.805844 0.569363 1.351260 11 8 0 0.075042 4.418175 -0.186270 12 8 0 0.107555 -0.928533 0.119826 13 6 0 -2.217823 1.805973 1.650128 14 1 0 -1.177086 1.840891 1.999592 15 1 0 -2.838072 1.784977 2.573554 16 6 0 -2.647423 2.946646 0.751069 17 1 0 -2.386324 3.974075 0.943896 18 6 0 -3.679890 2.476837 -0.075611 19 1 0 -4.324631 3.079378 -0.693340 20 6 0 -2.587130 0.630174 0.753756 21 1 0 -2.399301 -0.393201 1.045046 22 6 0 -3.657027 1.064713 -0.066824 23 1 0 -4.283713 0.426481 -0.665901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495476 0.000000 3 C 2.511809 1.406224 0.000000 4 C 2.932516 2.519915 1.476064 0.000000 5 C 2.483622 2.899096 2.536921 1.503889 0.000000 6 C 1.499971 2.553258 2.881010 2.483372 1.334009 7 H 2.185004 1.096068 2.168935 3.472974 3.934428 8 H 3.479411 2.169459 1.091683 2.178683 3.487096 9 H 3.498241 3.988445 3.496828 2.198269 1.092668 10 H 2.193062 3.512807 3.971310 3.498883 2.137159 11 O 4.146183 3.633618 2.369721 1.215589 2.361806 12 O 1.213522 2.376262 3.621307 4.143641 3.568470 13 C 3.124887 2.658856 2.705657 3.148870 3.457878 14 H 2.736302 2.745228 2.775778 2.756325 2.641660 15 H 4.072610 3.723696 3.795344 4.143304 4.358713 16 C 3.831169 2.849897 2.238157 2.795169 3.724901 17 H 4.490877 3.604421 2.650351 2.714279 3.757116 18 C 4.311869 3.041987 2.709636 3.760735 4.791258 19 H 5.234061 3.859043 3.346209 4.378796 5.586018 20 C 2.717389 2.069153 2.767936 3.752746 4.069028 21 H 2.690315 2.535570 3.567851 4.476472 4.486985 22 C 3.770419 2.638575 3.001786 4.247060 4.967972 23 H 4.381170 3.258634 3.790233 5.149220 5.869818 6 7 8 9 10 6 C 0.000000 7 H 3.484281 0.000000 8 H 3.934921 2.497634 0.000000 9 H 2.138080 5.022683 4.350554 0.000000 10 H 1.093160 4.347844 5.024012 2.529937 0.000000 11 O 3.566376 4.499376 2.622407 2.574426 4.491440 12 O 2.363507 2.618412 4.498780 4.494148 2.577655 13 C 3.450202 3.415693 3.405987 4.229843 4.220002 14 H 2.635845 3.705708 3.695333 3.313748 3.306809 15 H 4.331463 4.391418 4.415771 4.996477 4.953552 16 C 4.123450 3.499511 2.497958 4.460109 5.083629 17 H 4.466223 4.346367 2.797304 4.272699 5.415929 18 C 4.997486 3.244036 2.565635 5.649442 5.980610 19 H 5.910276 3.909410 2.852700 6.400618 6.932769 20 C 3.676007 2.391771 3.357906 5.041190 4.433839 21 H 3.783656 2.700554 4.247128 5.451413 4.324759 22 C 4.789178 2.567649 3.114524 5.948521 5.665624 23 H 5.577732 2.818753 3.747587 6.891145 6.416545 11 12 13 14 15 11 O 0.000000 12 O 5.355562 0.000000 13 C 3.931054 3.902144 0.000000 14 H 3.603916 3.585182 1.098398 0.000000 15 H 4.799645 4.696875 1.112594 1.758247 0.000000 16 C 3.233545 4.796393 1.514595 2.223375 2.169625 17 H 2.744599 5.561843 2.286443 2.669687 2.766228 18 C 4.228540 5.097007 2.359210 3.312843 2.864507 19 H 4.626729 6.030660 3.398830 4.323514 3.815485 20 C 4.724379 3.176911 1.523933 2.237446 2.169840 21 H 5.548681 2.725241 2.288106 2.719584 2.696908 22 C 5.018796 4.263795 2.359809 3.320036 2.856757 23 H 5.929790 4.662259 3.396306 4.330882 3.798612 16 17 18 19 20 16 C 0.000000 17 H 1.077481 0.000000 18 C 1.403606 2.225854 0.000000 19 H 2.217423 2.690364 1.077189 0.000000 20 C 2.317258 3.355317 2.300465 3.333406 0.000000 21 H 3.361929 4.368467 3.336600 4.334477 1.080475 22 C 2.286902 3.331760 1.412336 2.212937 1.416636 23 H 3.322120 4.333239 2.217432 2.653355 2.221556 21 22 23 21 H 0.000000 22 C 2.223431 0.000000 23 H 2.673991 1.076554 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201502 -1.432911 -0.246156 2 6 0 0.066170 -0.716914 -0.905565 3 6 0 0.050085 0.688789 -0.940282 4 6 0 1.091766 1.497388 -0.277082 5 6 0 2.162620 0.744540 0.463306 6 6 0 2.212707 -0.588506 0.471032 7 1 0 -0.412424 -1.284890 -1.711616 8 1 0 -0.527594 1.210081 -1.705993 9 1 0 2.891457 1.374251 0.979237 10 1 0 2.989135 -1.153761 0.993185 11 8 0 1.119783 2.711724 -0.324605 12 8 0 1.318363 -2.640035 -0.288929 13 6 0 -1.065038 -0.058629 1.408855 14 1 0 -0.020648 -0.009059 1.745411 15 1 0 -1.670290 -0.144915 2.338419 16 6 0 -1.542474 1.111721 0.574389 17 1 0 -1.309623 2.135811 0.815191 18 6 0 -2.572708 0.652116 -0.260770 19 1 0 -3.244646 1.264552 -0.838487 20 6 0 -1.412230 -1.199018 0.459463 21 1 0 -1.189189 -2.229375 0.696200 22 6 0 -2.507086 -0.757300 -0.323501 23 1 0 -3.123231 -1.383867 -0.945392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1262185 0.9334505 0.6113870 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.8810364319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.000665 0.002229 0.013097 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.490094446540E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0012 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 -0.000948557 0.000197621 0.000556935 2 6 0.001426100 0.009283724 -0.001932275 3 6 -0.002721056 -0.010267164 0.000677019 4 6 0.000592872 0.000053364 0.000278512 5 6 -0.000220771 -0.001149891 -0.000164150 6 6 0.000074023 0.000569084 0.000292498 7 1 0.000360669 0.000536612 0.000346900 8 1 0.000680042 -0.000246264 0.000107392 9 1 0.000103756 -0.000072966 -0.000201697 10 1 0.000053080 0.000061178 -0.000172921 11 8 -0.000550155 -0.000379456 0.000441750 12 8 -0.000264173 0.000443123 0.000108641 13 6 -0.000548552 -0.000303629 -0.000009330 14 1 0.000061252 -0.000299070 -0.000251694 15 1 0.000015770 0.000262228 0.000005178 16 6 0.000539093 0.001309943 -0.000658828 17 1 -0.000540368 -0.000270428 0.000103205 18 6 0.000455327 -0.000780789 -0.000573764 19 1 0.000340620 0.000481661 0.000530423 20 6 -0.002247433 0.000883647 -0.000601416 21 1 0.001073901 0.000734781 -0.001032503 22 6 0.002322230 -0.001098839 0.001820007 23 1 -0.000057670 0.000051531 0.000330118 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267164 RMS 0.001845491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009737225 RMS 0.001001007 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11425 -0.00274 0.00157 0.00533 0.00910 Eigenvalues --- 0.01185 0.01660 0.01858 0.02065 0.02233 Eigenvalues --- 0.02404 0.02738 0.02753 0.03199 0.03433 Eigenvalues --- 0.03575 0.03853 0.04002 0.04532 0.05487 Eigenvalues --- 0.05830 0.06003 0.06327 0.07780 0.08479 Eigenvalues --- 0.09037 0.09224 0.09678 0.10340 0.10471 Eigenvalues --- 0.11413 0.13317 0.14427 0.14555 0.15601 Eigenvalues --- 0.16766 0.17391 0.17955 0.21200 0.22385 Eigenvalues --- 0.24504 0.25416 0.25983 0.26082 0.26213 Eigenvalues --- 0.26362 0.26633 0.27364 0.27578 0.28546 Eigenvalues --- 0.32249 0.32737 0.34460 0.35996 0.37098 Eigenvalues --- 0.37601 0.39316 0.44376 0.58139 0.66706 Eigenvalues --- 0.68981 0.82384 0.83806 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D54 1 0.46788 -0.21062 -0.20415 0.20081 0.18698 D53 D63 D50 D46 D12 1 0.18571 -0.17974 0.17888 -0.17535 -0.16817 RFO step: Lambda0=2.141026063D-05 Lambda=-3.64594756D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.04268523 RMS(Int)= 0.00530153 Iteration 2 RMS(Cart)= 0.01067960 RMS(Int)= 0.00092093 Iteration 3 RMS(Cart)= 0.00001997 RMS(Int)= 0.00092088 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00092088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82604 -0.00063 0.00000 -0.02307 -0.02287 2.80317 R2 2.83453 -0.00056 0.00000 0.00494 0.00467 2.83921 R3 2.29322 -0.00046 0.00000 0.00137 0.00137 2.29459 R4 2.65738 -0.00974 0.00000 -0.04811 -0.04768 2.60970 R5 2.07127 -0.00070 0.00000 -0.00640 -0.00640 2.06487 R6 2.78936 0.00028 0.00000 0.03301 0.03325 2.82261 R7 2.06298 -0.00053 0.00000 0.00556 0.00556 2.06854 R8 4.22950 -0.00100 0.00000 -0.25660 -0.25660 3.97290 R9 2.84194 -0.00009 0.00000 -0.00520 -0.00539 2.83655 R10 2.29713 -0.00045 0.00000 -0.00418 -0.00418 2.29295 R11 2.52091 -0.00140 0.00000 -0.00219 -0.00261 2.51830 R12 2.06484 -0.00006 0.00000 0.00011 0.00011 2.06495 R13 2.06577 -0.00008 0.00000 -0.00139 -0.00139 2.06438 R14 2.07567 -0.00003 0.00000 0.00110 0.00110 2.07677 R15 2.10250 -0.00001 0.00000 -0.00259 -0.00259 2.09991 R16 2.86217 -0.00046 0.00000 0.01570 0.01600 2.87817 R17 2.87982 -0.00085 0.00000 -0.01346 -0.01316 2.86666 R18 2.03614 -0.00037 0.00000 -0.00007 -0.00007 2.03607 R19 2.65243 -0.00099 0.00000 0.01600 0.01597 2.66840 R20 2.03559 -0.00024 0.00000 -0.00223 -0.00223 2.03337 R21 2.66893 0.00029 0.00000 -0.00336 -0.00376 2.66517 R22 2.04180 -0.00079 0.00000 -0.00815 -0.00815 2.03366 R23 2.67705 -0.00256 0.00000 -0.01960 -0.01983 2.65722 R24 2.03439 -0.00018 0.00000 -0.00032 -0.00032 2.03408 A1 2.04104 0.00003 0.00000 -0.00368 -0.00372 2.03732 A2 2.13390 -0.00017 0.00000 0.00871 0.00871 2.14261 A3 2.10821 0.00014 0.00000 -0.00514 -0.00517 2.10303 A4 2.09228 0.00146 0.00000 0.03496 0.03332 2.12560 A5 1.99069 -0.00038 0.00000 0.00666 0.00361 1.99430 A6 2.08846 -0.00079 0.00000 0.01385 0.01126 2.09972 A7 2.12756 0.00028 0.00000 -0.02140 -0.02261 2.10495 A8 2.09521 -0.00038 0.00000 0.00552 0.00134 2.09655 A9 1.75211 0.00010 0.00000 0.05810 0.05792 1.81003 A10 2.01197 0.00011 0.00000 -0.02068 -0.02231 1.98965 A11 1.66551 -0.00081 0.00000 0.00254 0.00315 1.66866 A12 1.57871 0.00067 0.00000 0.04891 0.04860 1.62732 A13 2.03697 -0.00007 0.00000 0.00273 0.00286 2.03984 A14 2.14831 -0.00020 0.00000 -0.01060 -0.01070 2.13761 A15 2.09777 0.00027 0.00000 0.00804 0.00795 2.10572 A16 2.12919 -0.00052 0.00000 0.00236 0.00178 2.13098 A17 2.00305 0.00029 0.00000 -0.00172 -0.00144 2.00161 A18 2.15090 0.00023 0.00000 -0.00059 -0.00031 2.15059 A19 2.13467 -0.00114 0.00000 -0.00728 -0.00797 2.12669 A20 1.99996 0.00060 0.00000 0.00398 0.00430 2.00427 A21 2.14855 0.00054 0.00000 0.00328 0.00358 2.15214 A22 1.83874 0.00003 0.00000 0.00069 0.00099 1.83973 A23 2.01935 -0.00012 0.00000 -0.00150 -0.00218 2.01718 A24 2.02782 -0.00033 0.00000 -0.00968 -0.01042 2.01740 A25 1.92704 0.00021 0.00000 0.00068 0.00035 1.92740 A26 1.91615 0.00040 0.00000 0.01599 0.01568 1.93183 A27 1.73472 -0.00015 0.00000 -0.00490 -0.00324 1.73147 A28 1.57334 -0.00127 0.00000 0.04841 0.04876 1.62210 A29 1.74881 0.00109 0.00000 0.03199 0.03230 1.78111 A30 1.62855 -0.00031 0.00000 0.03728 0.03784 1.66639 A31 2.14501 -0.00009 0.00000 -0.01165 -0.01479 2.13022 A32 1.88196 -0.00005 0.00000 -0.01702 -0.01886 1.86310 A33 2.21782 0.00021 0.00000 -0.00627 -0.00947 2.20835 A34 2.20285 -0.00049 0.00000 -0.02052 -0.02095 2.18190 A35 1.89557 -0.00043 0.00000 0.00252 0.00333 1.89889 A36 2.18039 0.00090 0.00000 0.01832 0.01793 2.19832 A37 2.12949 -0.00016 0.00000 0.01985 0.01637 2.14586 A38 1.86196 0.00022 0.00000 0.01210 0.01051 1.87247 A39 2.18705 0.00009 0.00000 0.02640 0.02305 2.21010 A40 1.89919 0.00026 0.00000 -0.00338 -0.00277 1.89643 A41 2.18937 -0.00011 0.00000 -0.00034 -0.00067 2.18870 A42 2.18968 -0.00019 0.00000 0.00426 0.00396 2.19364 D1 0.10208 -0.00035 0.00000 -0.09086 -0.09164 0.01044 D2 2.75190 -0.00002 0.00000 0.02552 0.02521 2.77711 D3 -3.03022 -0.00022 0.00000 -0.07766 -0.07846 -3.10868 D4 -0.38040 0.00011 0.00000 0.03872 0.03839 -0.34201 D5 -0.06922 0.00030 0.00000 0.03493 0.03409 -0.03513 D6 3.07567 0.00030 0.00000 0.04548 0.04490 3.12056 D7 3.06323 0.00017 0.00000 0.02202 0.02131 3.08453 D8 -0.07507 0.00016 0.00000 0.03257 0.03211 -0.04296 D9 -0.05885 0.00025 0.00000 0.08623 0.08614 0.02729 D10 2.73777 0.00032 0.00000 -0.04365 -0.04336 2.69441 D11 -1.85902 0.00109 0.00000 0.05064 0.05133 -1.80769 D12 -2.68125 -0.00026 0.00000 -0.03513 -0.03602 -2.71727 D13 0.11538 -0.00019 0.00000 -0.16501 -0.16552 -0.05015 D14 1.80177 0.00057 0.00000 -0.07072 -0.07083 1.73094 D15 -0.01952 0.00006 0.00000 -0.02307 -0.02212 -0.04164 D16 3.10473 0.00026 0.00000 -0.01132 -0.01049 3.09423 D17 -2.83145 0.00009 0.00000 0.09616 0.09556 -2.73590 D18 0.29279 0.00028 0.00000 0.10791 0.10718 0.39997 D19 1.82726 -0.00028 0.00000 0.04303 0.04319 1.87045 D20 -1.33168 -0.00009 0.00000 0.05478 0.05482 -1.27686 D21 0.63804 0.00054 0.00000 0.01757 0.01746 0.65550 D22 2.79402 0.00030 0.00000 0.02009 0.01983 2.81385 D23 -1.24462 0.00068 0.00000 0.03085 0.03009 -1.21453 D24 -1.52362 0.00046 0.00000 0.02540 0.02535 -1.49827 D25 0.63236 0.00022 0.00000 0.02792 0.02773 0.66008 D26 2.87691 0.00060 0.00000 0.03868 0.03798 2.91489 D27 2.74462 0.00031 0.00000 0.04073 0.04169 2.78631 D28 -1.38258 0.00008 0.00000 0.04325 0.04406 -1.33852 D29 0.86196 0.00045 0.00000 0.05401 0.05432 0.91628 D30 0.05514 -0.00029 0.00000 -0.03777 -0.03749 0.01764 D31 -3.09606 -0.00014 0.00000 -0.03161 -0.03174 -3.12779 D32 -3.06964 -0.00047 0.00000 -0.04897 -0.04870 -3.11834 D33 0.06235 -0.00032 0.00000 -0.04281 -0.04294 0.01941 D34 -0.00915 0.00014 0.00000 0.03000 0.02959 0.02044 D35 3.12887 0.00015 0.00000 0.01855 0.01785 -3.13647 D36 -3.14032 -0.00002 0.00000 0.02332 0.02334 -3.11698 D37 -0.00230 -0.00002 0.00000 0.01187 0.01161 0.00930 D38 1.03273 0.00022 0.00000 -0.05194 -0.05175 0.98098 D39 -0.75224 -0.00022 0.00000 -0.12072 -0.12011 -0.87235 D40 2.66502 -0.00051 0.00000 0.00246 0.00227 2.66729 D41 3.11860 0.00034 0.00000 -0.05156 -0.05171 3.06689 D42 1.33363 -0.00010 0.00000 -0.12035 -0.12006 1.21357 D43 -1.53230 -0.00039 0.00000 0.00284 0.00232 -1.52998 D44 -1.15188 0.00080 0.00000 -0.03572 -0.03551 -1.18739 D45 -2.93685 0.00035 0.00000 -0.10451 -0.10387 -3.04072 D46 0.48041 0.00006 0.00000 0.01868 0.01851 0.49892 D47 0.93100 -0.00030 0.00000 -0.12858 -0.12886 0.80214 D48 -2.66411 0.00006 0.00000 -0.00431 -0.00455 -2.66866 D49 -1.15241 -0.00042 0.00000 -0.13508 -0.13490 -1.28731 D50 1.53566 -0.00006 0.00000 -0.01080 -0.01059 1.52508 D51 3.10973 -0.00073 0.00000 -0.13921 -0.13937 2.97036 D52 -0.48538 -0.00038 0.00000 -0.01493 -0.01506 -0.50044 D53 -1.76347 -0.00119 0.00000 0.03311 0.03304 -1.73043 D54 1.28128 -0.00128 0.00000 0.03789 0.03777 1.31905 D55 2.92765 0.00025 0.00000 -0.02878 -0.02843 2.89921 D56 -0.31079 0.00016 0.00000 -0.02400 -0.02370 -0.33449 D57 0.07655 0.00001 0.00000 0.10225 0.10226 0.17881 D58 3.12130 -0.00008 0.00000 0.10703 0.10699 -3.05489 D59 -0.01743 -0.00037 0.00000 0.01933 0.01946 0.00202 D60 -3.05687 0.00006 0.00000 0.01363 0.01372 -3.04315 D61 3.02887 -0.00055 0.00000 0.02137 0.02155 3.05042 D62 -0.01057 -0.00012 0.00000 0.01568 0.01581 0.00524 D63 0.33458 0.00049 0.00000 -0.00068 -0.00094 0.33364 D64 -2.90919 0.00007 0.00000 0.00468 0.00448 -2.90471 D65 3.00351 0.00078 0.00000 0.12648 0.12687 3.13038 D66 -0.24026 0.00036 0.00000 0.13184 0.13229 -0.10797 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.194999 0.001800 NO RMS Displacement 0.044232 0.001200 NO Predicted change in Energy=-1.729332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006200 0.296420 0.083202 2 6 0 -1.055028 1.035647 -0.643249 3 6 0 -1.080575 2.415707 -0.687056 4 6 0 -0.008202 3.217528 -0.025145 5 6 0 1.046030 2.454265 0.722606 6 6 0 1.047570 1.123004 0.782947 7 1 0 -1.563838 0.450059 -1.412764 8 1 0 -1.571354 2.929919 -1.519475 9 1 0 1.804679 3.076227 1.203921 10 1 0 1.801864 0.547929 1.324903 11 8 0 0.029255 4.428940 -0.083081 12 8 0 0.064760 -0.916209 0.105461 13 6 0 -2.211936 1.813474 1.642196 14 1 0 -1.168165 1.820142 1.986078 15 1 0 -2.827416 1.870536 2.565637 16 6 0 -2.593959 2.929564 0.678804 17 1 0 -2.370332 3.963405 0.883858 18 6 0 -3.658577 2.440197 -0.109240 19 1 0 -4.292799 3.044554 -0.733992 20 6 0 -2.617080 0.617709 0.801240 21 1 0 -2.367714 -0.395237 1.065603 22 6 0 -3.669493 1.031885 -0.034298 23 1 0 -4.314955 0.382304 -0.600011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483372 0.000000 3 C 2.503149 1.380992 0.000000 4 C 2.923152 2.497699 1.493661 0.000000 5 C 2.479189 2.879667 2.551682 1.501035 0.000000 6 C 1.502443 2.542162 2.891538 2.480867 1.332629 7 H 2.174061 1.092682 2.150341 3.464732 3.922761 8 H 3.463029 2.150031 1.094623 2.181555 3.479062 9 H 3.495407 3.969122 3.512374 2.194791 1.092726 10 H 2.197609 3.503331 3.980581 3.496531 2.137326 11 O 4.135929 3.606092 2.376892 1.213375 2.362691 12 O 1.214246 2.371547 3.611307 4.136443 3.564246 13 C 3.106774 2.677071 2.658586 3.099651 3.445374 14 H 2.705882 2.746196 2.740076 2.709838 2.627000 15 H 4.082855 3.759700 3.732114 4.058880 4.329097 16 C 3.748202 2.775438 2.102369 2.695294 3.671151 17 H 4.442492 3.554412 2.554724 2.638613 3.738320 18 C 4.250106 3.006059 2.642076 3.733169 4.777603 19 H 5.167344 3.811443 3.273536 4.346280 5.565358 20 C 2.738686 2.168231 2.794400 3.774680 4.098474 21 H 2.660633 2.586648 3.553864 4.450741 4.459927 22 C 3.750391 2.684448 3.007250 4.264055 4.983194 23 H 4.375675 3.325033 3.821455 5.188168 5.897668 6 7 8 9 10 6 C 0.000000 7 H 3.477565 0.000000 8 H 3.927449 2.482166 0.000000 9 H 2.136706 5.009062 4.340033 0.000000 10 H 1.092422 4.339626 5.014276 2.531193 0.000000 11 O 3.565977 4.487482 2.621495 2.576498 4.492974 12 O 2.362899 2.612284 4.484416 4.491489 2.578423 13 C 3.440849 3.407595 3.413643 4.233182 4.220530 14 H 2.615914 3.685893 3.699063 3.320741 3.297992 15 H 4.330393 4.409315 4.403195 4.976371 4.971814 16 C 4.066355 3.403491 2.424491 4.432299 5.041120 17 H 4.445235 4.274167 2.735410 4.280216 5.409919 18 C 4.967778 3.169818 2.566143 5.654741 5.954314 19 H 5.874777 3.826142 2.834852 6.398105 6.900514 20 C 3.699367 2.457486 3.438834 5.075275 4.450411 21 H 3.748215 2.739168 4.286430 5.429462 4.282777 22 C 4.788202 2.583112 3.195383 5.973197 5.658391 23 H 5.587296 2.869460 3.855270 6.925411 6.414686 11 12 13 14 15 11 O 0.000000 12 O 5.348591 0.000000 13 C 3.852296 3.872476 0.000000 14 H 3.538511 3.541813 1.098980 0.000000 15 H 4.660655 4.709893 1.111222 1.758278 0.000000 16 C 3.116063 4.710359 1.523063 2.229949 2.176277 17 H 2.628633 5.508739 2.285250 2.693264 2.723492 18 C 4.189974 5.017449 2.356497 3.313152 2.858376 19 H 4.584796 5.948163 3.389958 4.319873 3.796474 20 C 4.723409 3.166904 1.516971 2.224644 2.174147 21 H 5.507960 2.666499 2.288041 2.682181 2.755931 22 C 5.022260 4.214172 2.354991 3.310575 2.858687 23 H 5.959416 4.622308 3.390933 4.319435 3.801175 16 17 18 19 20 16 C 0.000000 17 H 1.077443 0.000000 18 C 1.412057 2.228448 0.000000 19 H 2.212526 2.675370 1.076011 0.000000 20 C 2.315210 3.355800 2.288045 3.324838 0.000000 21 H 3.354862 4.362430 3.329605 4.333204 1.076165 22 C 2.294879 3.335361 1.410346 2.220117 1.406143 23 H 3.329524 4.336785 2.215087 2.665712 2.213978 21 22 23 21 H 0.000000 22 C 2.222856 0.000000 23 H 2.677795 1.076387 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134807 -1.461567 -0.261596 2 6 0 0.060916 -0.691071 -0.935012 3 6 0 0.041050 0.689748 -0.925897 4 6 0 1.132061 1.461582 -0.258819 5 6 0 2.199324 0.666286 0.435125 6 6 0 2.195803 -0.666302 0.444928 7 1 0 -0.468086 -1.244977 -1.714305 8 1 0 -0.466042 1.237158 -1.726772 9 1 0 2.971720 1.266499 0.922156 10 1 0 2.959439 -1.264539 0.947281 11 8 0 1.174044 2.674163 -0.271653 12 8 0 1.187997 -2.674389 -0.286650 13 6 0 -1.039945 0.003946 1.404168 14 1 0 0.011397 -0.006596 1.724054 15 1 0 -1.633981 0.028323 2.342966 16 6 0 -1.438380 1.157339 0.492765 17 1 0 -1.205154 2.181748 0.731669 18 6 0 -2.522996 0.702491 -0.288661 19 1 0 -3.168334 1.332659 -0.875370 20 6 0 -1.469882 -1.157389 0.528008 21 1 0 -1.219467 -2.180628 0.748016 22 6 0 -2.539011 -0.707596 -0.266906 23 1 0 -3.200303 -1.332650 -0.841892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1338019 0.9479483 0.6171837 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1308415902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.001549 -0.003098 0.016527 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.489604432072E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 1.0012 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 0.001283471 -0.000546285 0.000005159 2 6 -0.001033249 -0.014736104 0.000011527 3 6 0.003347059 0.016065759 -0.001107635 4 6 -0.000145062 0.000122612 -0.000167112 5 6 0.000149942 0.000999472 -0.000061943 6 6 0.000110814 -0.000707335 -0.000361582 7 1 -0.000464387 -0.000658882 -0.000688805 8 1 -0.000478821 0.000575929 -0.000157223 9 1 -0.000013929 0.000095901 0.000181546 10 1 0.000185993 -0.000092365 -0.000113059 11 8 0.000104045 0.000358239 -0.000068945 12 8 -0.000184866 -0.000336130 0.000555887 13 6 0.001477803 0.000762106 0.000133832 14 1 -0.000323186 0.000064833 0.000650444 15 1 -0.000380936 -0.000077079 -0.000262963 16 6 -0.001387655 -0.002171007 0.001379318 17 1 -0.000175949 0.000604530 -0.000666618 18 6 0.000148592 0.002434680 0.001071864 19 1 -0.000530888 -0.000523325 -0.000496255 20 6 -0.000420767 -0.000973649 0.001052455 21 1 -0.000353433 -0.000770851 0.000735344 22 6 -0.000853148 -0.000396796 -0.001470379 23 1 -0.000061443 -0.000094251 -0.000154858 ------------------------------------------------------------------- Cartesian Forces: Max 0.016065759 RMS 0.002751124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015138440 RMS 0.001509832 Search for a saddle point. Step number 20 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 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11483 0.00097 0.00240 0.00450 0.00903 Eigenvalues --- 0.01143 0.01673 0.01904 0.02072 0.02240 Eigenvalues --- 0.02409 0.02751 0.02775 0.03215 0.03436 Eigenvalues --- 0.03637 0.03889 0.04043 0.04567 0.05565 Eigenvalues --- 0.05799 0.06008 0.06361 0.07631 0.08383 Eigenvalues --- 0.08927 0.09201 0.09703 0.10344 0.10470 Eigenvalues --- 0.11488 0.13324 0.14372 0.14590 0.15676 Eigenvalues --- 0.16777 0.17502 0.18043 0.21292 0.22613 Eigenvalues --- 0.24520 0.25471 0.25972 0.26089 0.26217 Eigenvalues --- 0.26363 0.26637 0.27372 0.27590 0.28607 Eigenvalues --- 0.32264 0.32754 0.34635 0.35999 0.37204 Eigenvalues --- 0.37597 0.39330 0.44774 0.59165 0.66737 Eigenvalues --- 0.69137 0.82378 0.83803 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D50 1 -0.49731 0.22473 -0.19635 0.19105 -0.17674 D54 D53 D46 D12 D63 1 -0.17586 -0.17457 0.17275 0.17158 0.17145 RFO step: Lambda0=3.861372822D-06 Lambda=-1.07782686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03961663 RMS(Int)= 0.00078152 Iteration 2 RMS(Cart)= 0.00113474 RMS(Int)= 0.00017090 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00017090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80317 0.00107 0.00000 0.00042 0.00039 2.80355 R2 2.83921 0.00074 0.00000 -0.00027 -0.00026 2.83895 R3 2.29459 0.00034 0.00000 0.00093 0.00093 2.29552 R4 2.60970 0.01514 0.00000 0.04226 0.04221 2.65191 R5 2.06487 0.00105 0.00000 -0.00144 -0.00144 2.06343 R6 2.82261 -0.00030 0.00000 -0.00624 -0.00626 2.81635 R7 2.06854 0.00060 0.00000 -0.00182 -0.00182 2.06672 R8 3.97290 0.00306 0.00000 0.00057 0.00057 3.97347 R9 2.83655 0.00042 0.00000 -0.00055 -0.00052 2.83603 R10 2.29295 0.00036 0.00000 0.00090 0.00090 2.29384 R11 2.51830 0.00190 0.00000 0.00061 0.00066 2.51896 R12 2.06495 0.00012 0.00000 0.00064 0.00064 2.06559 R13 2.06438 0.00012 0.00000 0.00081 0.00081 2.06519 R14 2.07677 -0.00010 0.00000 -0.00225 -0.00225 2.07452 R15 2.09991 -0.00001 0.00000 0.00216 0.00216 2.10207 R16 2.87817 0.00075 0.00000 -0.00444 -0.00443 2.87374 R17 2.86666 0.00108 0.00000 0.00471 0.00472 2.87138 R18 2.03607 0.00042 0.00000 0.00262 0.00262 2.03869 R19 2.66840 0.00014 0.00000 0.00148 0.00149 2.66989 R20 2.03337 0.00031 0.00000 0.00067 0.00067 2.03404 R21 2.66517 0.00103 0.00000 0.00168 0.00167 2.66683 R22 2.03366 0.00082 0.00000 0.00278 0.00278 2.03644 R23 2.65722 0.00133 0.00000 0.00039 0.00038 2.65760 R24 2.03408 0.00018 0.00000 0.00037 0.00037 2.03444 A1 2.03732 -0.00012 0.00000 0.00144 0.00076 2.03808 A2 2.14261 0.00023 0.00000 0.00128 0.00160 2.14421 A3 2.10303 -0.00010 0.00000 -0.00254 -0.00222 2.10082 A4 2.12560 -0.00205 0.00000 -0.00848 -0.00923 2.11637 A5 1.99430 0.00074 0.00000 0.01074 0.01111 2.00541 A6 2.09972 0.00117 0.00000 -0.00235 -0.00204 2.09768 A7 2.10495 -0.00055 0.00000 0.00086 0.00054 2.10549 A8 2.09655 0.00042 0.00000 -0.00312 -0.00307 2.09348 A9 1.81003 0.00022 0.00000 -0.01510 -0.01499 1.79504 A10 1.98965 0.00002 0.00000 0.00439 0.00457 1.99422 A11 1.66866 0.00094 0.00000 0.01604 0.01617 1.68483 A12 1.62732 -0.00093 0.00000 -0.00436 -0.00450 1.62282 A13 2.03984 -0.00010 0.00000 0.00041 -0.00022 2.03961 A14 2.13761 0.00011 0.00000 -0.00023 0.00008 2.13770 A15 2.10572 -0.00001 0.00000 -0.00021 0.00011 2.10582 A16 2.13098 0.00122 0.00000 0.00324 0.00267 2.13365 A17 2.00161 -0.00063 0.00000 -0.00130 -0.00102 2.00059 A18 2.15059 -0.00059 0.00000 -0.00193 -0.00165 2.14894 A19 2.12669 0.00160 0.00000 0.00555 0.00496 2.13165 A20 2.00427 -0.00083 0.00000 -0.00287 -0.00259 2.00168 A21 2.15214 -0.00077 0.00000 -0.00260 -0.00231 2.14983 A22 1.83973 0.00002 0.00000 0.00106 0.00111 1.84084 A23 2.01718 0.00035 0.00000 0.01010 0.01008 2.02726 A24 2.01740 0.00026 0.00000 0.00457 0.00452 2.02192 A25 1.92740 -0.00057 0.00000 -0.00857 -0.00860 1.91880 A26 1.93183 -0.00058 0.00000 -0.00792 -0.00796 1.92387 A27 1.73147 0.00044 0.00000 -0.00063 -0.00065 1.73082 A28 1.62210 0.00266 0.00000 0.00990 0.00985 1.63195 A29 1.78111 -0.00165 0.00000 -0.01087 -0.01097 1.77014 A30 1.66639 0.00007 0.00000 0.00638 0.00635 1.67274 A31 2.13022 0.00012 0.00000 0.01678 0.01682 2.14704 A32 1.86310 -0.00015 0.00000 0.00184 0.00182 1.86492 A33 2.20835 -0.00024 0.00000 -0.01945 -0.01946 2.18889 A34 2.18190 0.00061 0.00000 0.01116 0.01114 2.19304 A35 1.89889 0.00033 0.00000 -0.00175 -0.00176 1.89714 A36 2.19832 -0.00091 0.00000 -0.01009 -0.01010 2.18823 A37 2.14586 0.00022 0.00000 -0.00375 -0.00377 2.14208 A38 1.87247 -0.00036 0.00000 0.00066 0.00066 1.87312 A39 2.21010 0.00013 0.00000 0.00525 0.00526 2.21536 A40 1.89643 -0.00004 0.00000 0.00045 0.00042 1.89685 A41 2.18870 0.00005 0.00000 0.00000 -0.00001 2.18869 A42 2.19364 0.00008 0.00000 0.00027 0.00027 2.19391 D1 0.01044 -0.00014 0.00000 -0.06674 -0.06655 -0.05611 D2 2.77711 -0.00026 0.00000 -0.06719 -0.06714 2.70997 D3 -3.10868 -0.00025 0.00000 -0.07592 -0.07573 3.09877 D4 -0.34201 -0.00037 0.00000 -0.07637 -0.07633 -0.41834 D5 -0.03513 0.00015 0.00000 0.07131 0.07148 0.03635 D6 3.12056 0.00011 0.00000 0.06513 0.06521 -3.09741 D7 3.08453 0.00026 0.00000 0.08031 0.08047 -3.11818 D8 -0.04296 0.00022 0.00000 0.07413 0.07421 0.03125 D9 0.02729 0.00006 0.00000 0.00281 0.00282 0.03011 D10 2.69441 -0.00019 0.00000 0.00913 0.00898 2.70338 D11 -1.80769 -0.00103 0.00000 -0.00707 -0.00714 -1.81483 D12 -2.71727 0.00033 0.00000 0.00068 0.00083 -2.71644 D13 -0.05015 0.00008 0.00000 0.00701 0.00699 -0.04316 D14 1.73094 -0.00075 0.00000 -0.00920 -0.00913 1.72181 D15 -0.04164 0.00001 0.00000 0.05792 0.05774 0.01611 D16 3.09423 -0.00018 0.00000 0.05291 0.05275 -3.13620 D17 -2.73590 0.00013 0.00000 0.05382 0.05380 -2.68210 D18 0.39997 -0.00006 0.00000 0.04881 0.04881 0.44878 D19 1.87045 0.00072 0.00000 0.05064 0.05060 1.92105 D20 -1.27686 0.00053 0.00000 0.04563 0.04561 -1.23125 D21 0.65550 -0.00031 0.00000 0.01094 0.01078 0.66627 D22 2.81385 0.00025 0.00000 0.02910 0.02887 2.84272 D23 -1.21453 -0.00048 0.00000 0.00740 0.00717 -1.20736 D24 -1.49827 -0.00012 0.00000 0.00850 0.00874 -1.48953 D25 0.66008 0.00043 0.00000 0.02666 0.02683 0.68692 D26 2.91489 -0.00029 0.00000 0.00496 0.00513 2.92002 D27 2.78631 -0.00012 0.00000 0.00293 0.00300 2.78931 D28 -1.33852 0.00044 0.00000 0.02109 0.02109 -1.31743 D29 0.91628 -0.00029 0.00000 -0.00061 -0.00061 0.91568 D30 0.01764 0.00007 0.00000 -0.05418 -0.05430 -0.03666 D31 -3.12779 0.00004 0.00000 -0.05229 -0.05231 3.10308 D32 -3.11834 0.00026 0.00000 -0.04927 -0.04941 3.11544 D33 0.01941 0.00023 0.00000 -0.04738 -0.04742 -0.02801 D34 0.02044 -0.00008 0.00000 -0.01082 -0.01079 0.00965 D35 -3.13647 -0.00003 0.00000 -0.00410 -0.00398 -3.14045 D36 -3.11698 -0.00004 0.00000 -0.01288 -0.01295 -3.12993 D37 0.00930 0.00000 0.00000 -0.00616 -0.00614 0.00316 D38 0.98098 -0.00010 0.00000 0.00306 0.00310 0.98408 D39 -0.87235 0.00008 0.00000 0.00560 0.00559 -0.86675 D40 2.66729 0.00078 0.00000 0.01296 0.01299 2.68028 D41 3.06689 -0.00026 0.00000 0.00500 0.00499 3.07189 D42 1.21357 -0.00008 0.00000 0.00753 0.00749 1.22106 D43 -1.52998 0.00062 0.00000 0.01490 0.01489 -1.51509 D44 -1.18739 -0.00091 0.00000 -0.00737 -0.00735 -1.19474 D45 -3.04072 -0.00073 0.00000 -0.00483 -0.00485 -3.04557 D46 0.49892 -0.00003 0.00000 0.00253 0.00254 0.50146 D47 0.80214 -0.00025 0.00000 -0.01758 -0.01758 0.78456 D48 -2.66866 -0.00027 0.00000 -0.01010 -0.01013 -2.67878 D49 -1.28731 -0.00002 0.00000 -0.01615 -0.01611 -1.30342 D50 1.52508 -0.00004 0.00000 -0.00867 -0.00866 1.51642 D51 2.97036 0.00062 0.00000 -0.00326 -0.00325 2.96711 D52 -0.50044 0.00060 0.00000 0.00422 0.00420 -0.49624 D53 -1.73043 0.00216 0.00000 0.01236 0.01238 -1.71805 D54 1.31905 0.00240 0.00000 0.00398 0.00395 1.32300 D55 2.89921 -0.00064 0.00000 -0.00024 -0.00019 2.89902 D56 -0.33449 -0.00040 0.00000 -0.00862 -0.00863 -0.34312 D57 0.17881 -0.00002 0.00000 -0.00355 -0.00351 0.17530 D58 -3.05489 0.00023 0.00000 -0.01194 -0.01195 -3.06684 D59 0.00202 0.00080 0.00000 0.01062 0.01061 0.01263 D60 -3.04315 -0.00013 0.00000 0.00280 0.00279 -3.04037 D61 3.05042 0.00115 0.00000 0.00355 0.00361 3.05403 D62 0.00524 0.00022 0.00000 -0.00427 -0.00422 0.00103 D63 0.33364 -0.00095 0.00000 -0.00960 -0.00959 0.32405 D64 -2.90471 -0.00002 0.00000 -0.00177 -0.00176 -2.90647 D65 3.13038 -0.00096 0.00000 -0.00401 -0.00399 3.12639 D66 -0.10797 -0.00002 0.00000 0.00382 0.00384 -0.10413 Item Value Threshold Converged? Maximum Force 0.015138 0.000450 NO RMS Force 0.001510 0.000300 NO Maximum Displacement 0.177073 0.001800 NO RMS Displacement 0.039590 0.001200 NO Predicted change in Energy=-5.788202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000134 0.295708 0.108937 2 6 0 -1.055023 1.032926 -0.628732 3 6 0 -1.070717 2.435590 -0.669005 4 6 0 0.000311 3.226613 0.000566 5 6 0 1.086402 2.451846 0.687900 6 6 0 1.084550 1.119992 0.742596 7 1 0 -1.562639 0.455659 -1.404216 8 1 0 -1.557875 2.952482 -1.500628 9 1 0 1.872302 3.066901 1.133837 10 1 0 1.866694 0.540790 1.239692 11 8 0 0.016671 4.440318 -0.008525 12 8 0 0.017347 -0.915551 0.199164 13 6 0 -2.238078 1.813642 1.649419 14 1 0 -1.205300 1.820117 2.021532 15 1 0 -2.880415 1.871735 2.555724 16 6 0 -2.608054 2.924904 0.679469 17 1 0 -2.400470 3.966020 0.871460 18 6 0 -3.663490 2.434713 -0.121719 19 1 0 -4.295402 3.028835 -0.759112 20 6 0 -2.629995 0.613660 0.803706 21 1 0 -2.377984 -0.398177 1.075701 22 6 0 -3.667599 1.025227 -0.051742 23 1 0 -4.302436 0.374016 -0.627878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483577 0.000000 3 C 2.516150 1.403330 0.000000 4 C 2.932907 2.514360 1.490351 0.000000 5 C 2.482762 2.886616 2.548454 1.500761 0.000000 6 C 1.502307 2.542812 2.892852 2.482747 1.332979 7 H 2.181164 1.091919 2.168559 3.477702 3.921624 8 H 3.475132 2.167432 1.093662 2.180981 3.468789 9 H 3.497848 3.976547 3.508583 2.194119 1.093064 10 H 2.196069 3.502804 3.982685 3.497493 2.136695 11 O 4.146307 3.625397 2.374359 1.213850 2.362912 12 O 1.214737 2.373173 3.628739 4.146957 3.566666 13 C 3.112363 2.683116 2.669203 3.118587 3.519089 14 H 2.726704 2.768781 2.763315 2.741538 2.725720 15 H 4.094899 3.765159 3.740564 4.082048 4.422775 16 C 3.747109 2.775405 2.102668 2.712104 3.724629 17 H 4.451464 3.558629 2.546270 2.658746 3.805876 18 C 4.248609 3.004358 2.649904 3.750399 4.818428 19 H 5.164796 3.807980 3.280038 4.366850 5.602729 20 C 2.738864 2.169839 2.814188 3.793556 4.147764 21 H 2.659240 2.589088 3.575358 4.466689 4.502776 22 C 3.743031 2.675543 3.018929 4.278130 5.018250 23 H 4.365907 3.313587 3.833508 5.200566 5.923532 6 7 8 9 10 6 C 0.000000 7 H 3.472427 0.000000 8 H 3.920777 2.498689 0.000000 9 H 2.136370 5.005908 4.326617 0.000000 10 H 1.092853 4.331030 5.005326 2.528333 0.000000 11 O 3.567788 4.507736 2.630442 2.575777 4.492988 12 O 2.361710 2.635792 4.509135 4.491591 2.573657 13 C 3.513309 3.409549 3.417957 4.328014 4.317080 14 H 2.714639 3.704752 3.716473 3.437165 3.418347 15 H 4.424196 4.407146 4.401264 5.102794 5.102784 16 C 4.110599 3.395851 2.420012 4.505574 5.101100 17 H 4.501316 4.266532 2.713674 4.374224 5.484203 18 C 5.001941 3.158326 2.569647 5.711486 6.001943 19 H 5.902770 3.808594 2.837204 6.451765 6.939525 20 C 3.749394 2.457465 3.453909 5.137903 4.518363 21 H 3.795385 2.746600 4.305458 5.484075 4.350385 22 C 4.819012 2.566018 3.203828 6.022003 5.703585 23 H 5.608414 2.848834 3.865591 6.962949 6.447775 11 12 13 14 15 11 O 0.000000 12 O 5.359894 0.000000 13 C 3.838242 3.826053 0.000000 14 H 3.532676 3.507103 1.097789 0.000000 15 H 4.643932 4.660405 1.112368 1.758988 0.000000 16 C 3.107893 4.676807 1.520720 2.233698 2.168797 17 H 2.615703 5.488858 2.294411 2.712194 2.730041 18 C 4.192714 4.987564 2.356790 3.318727 2.845849 19 H 4.598874 5.922523 3.392683 4.329170 3.785394 20 C 4.723121 3.116469 1.519470 2.228990 2.171413 21 H 5.506447 2.602615 2.289295 2.681532 2.755977 22 C 5.023799 4.172337 2.357770 3.315604 2.852212 23 H 5.964319 4.583395 3.394140 4.324678 3.794817 16 17 18 19 20 16 C 0.000000 17 H 1.078830 0.000000 18 C 1.412846 2.219578 0.000000 19 H 2.219788 2.669803 1.076366 0.000000 20 C 2.314685 3.360892 2.289270 3.324012 0.000000 21 H 3.354520 4.369032 3.333407 4.334448 1.077638 22 C 2.294793 3.332594 1.411228 2.215616 1.406343 23 H 3.329732 4.332203 2.216059 2.658069 2.214481 21 22 23 21 H 0.000000 22 C 2.227176 0.000000 23 H 2.683651 1.076581 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101137 -1.485163 -0.258029 2 6 0 0.046051 -0.692378 -0.935735 3 6 0 0.064499 0.710708 -0.917226 4 6 0 1.172007 1.446856 -0.244428 5 6 0 2.255762 0.617951 0.380612 6 6 0 2.221929 -0.714598 0.379923 7 1 0 -0.495794 -1.224056 -1.720598 8 1 0 -0.430916 1.273779 -1.713223 9 1 0 3.068123 1.194614 0.830410 10 1 0 3.001912 -1.332852 0.831272 11 8 0 1.218558 2.659122 -0.203493 12 8 0 1.090300 -2.699216 -0.218730 13 6 0 -1.057662 0.019592 1.403928 14 1 0 -0.015757 -0.014407 1.748047 15 1 0 -1.674656 0.054749 2.328831 16 6 0 -1.424648 1.179363 0.491326 17 1 0 -1.186118 2.206170 0.720774 18 6 0 -2.512438 0.748875 -0.300840 19 1 0 -3.145546 1.384354 -0.895738 20 6 0 -1.501317 -1.133875 0.519920 21 1 0 -1.267802 -2.162043 0.742732 22 6 0 -2.550078 -0.661805 -0.289432 23 1 0 -3.215754 -1.272706 -0.874841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1364011 0.9440912 0.6122757 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5913571358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001392 0.000027 0.010629 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.486195609420E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0012 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 0.000034223 0.000478176 -0.000625183 2 6 -0.001183055 0.004638956 0.001494335 3 6 -0.000611126 -0.004754770 0.001335033 4 6 -0.000212426 -0.000576035 -0.000188904 5 6 -0.000075719 0.000393343 0.000310581 6 6 -0.000121718 -0.000060362 -0.000142932 7 1 0.000392501 0.000174079 -0.000242310 8 1 0.000064501 -0.000262444 -0.000226026 9 1 -0.000038391 0.000018249 0.000065941 10 1 0.000034905 -0.000028983 -0.000027541 11 8 0.000156745 0.000272498 0.000090257 12 8 -0.000035692 -0.000181698 0.000074491 13 6 -0.000117404 -0.000308584 0.000096448 14 1 0.000374874 0.000172000 -0.000348176 15 1 0.000124963 -0.000166649 0.000135121 16 6 0.000347762 0.000425105 -0.001636452 17 1 0.000667103 -0.000135290 0.000683302 18 6 -0.000388505 -0.001681939 -0.000560803 19 1 0.000036444 0.000135706 0.000129444 20 6 0.003418003 0.000154186 0.000104082 21 1 -0.000731581 -0.000249185 0.000389833 22 6 -0.002182844 0.001590254 -0.000815293 23 1 0.000046436 -0.000046613 -0.000095248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004754770 RMS 0.001076217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004816784 RMS 0.000615607 Search for a saddle point. Step number 21 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 14 15 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11321 -0.00117 0.00170 0.00424 0.00904 Eigenvalues --- 0.01077 0.01683 0.01924 0.02076 0.02239 Eigenvalues --- 0.02404 0.02755 0.02789 0.03226 0.03435 Eigenvalues --- 0.03651 0.03902 0.04034 0.04567 0.05572 Eigenvalues --- 0.05777 0.06000 0.06353 0.07613 0.08292 Eigenvalues --- 0.08948 0.09202 0.09719 0.10341 0.10464 Eigenvalues --- 0.11434 0.13292 0.14317 0.14593 0.15711 Eigenvalues --- 0.16770 0.17498 0.18137 0.21336 0.22588 Eigenvalues --- 0.24531 0.25504 0.25943 0.26087 0.26215 Eigenvalues --- 0.26363 0.26640 0.27371 0.27590 0.28634 Eigenvalues --- 0.32252 0.32735 0.34741 0.35980 0.37196 Eigenvalues --- 0.37546 0.39331 0.44955 0.59489 0.66711 Eigenvalues --- 0.69183 0.82363 0.83797 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D54 1 0.49031 -0.22798 0.19576 -0.19426 0.17987 D53 D50 D12 D46 D63 1 0.17786 0.17596 -0.17504 -0.17370 -0.16926 RFO step: Lambda0=2.624267602D-05 Lambda=-1.19269811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08885419 RMS(Int)= 0.00616662 Iteration 2 RMS(Cart)= 0.00835957 RMS(Int)= 0.00116647 Iteration 3 RMS(Cart)= 0.00007247 RMS(Int)= 0.00116455 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80355 -0.00028 0.00000 -0.00638 -0.00702 2.79654 R2 2.83895 -0.00015 0.00000 0.00162 0.00098 2.83993 R3 2.29552 0.00019 0.00000 0.00131 0.00131 2.29683 R4 2.65191 -0.00482 0.00000 -0.03910 -0.03911 2.61280 R5 2.06343 -0.00010 0.00000 -0.00223 -0.00223 2.06120 R6 2.81635 0.00002 0.00000 0.00939 0.01003 2.82638 R7 2.06672 0.00002 0.00000 0.00589 0.00589 2.07261 R8 3.97347 -0.00242 0.00000 -0.08349 -0.08349 3.88998 R9 2.83603 -0.00036 0.00000 -0.00251 -0.00186 2.83417 R10 2.29384 0.00027 0.00000 -0.00046 -0.00046 2.29339 R11 2.51896 -0.00020 0.00000 -0.00024 -0.00024 2.51872 R12 2.06559 0.00001 0.00000 -0.00016 -0.00016 2.06543 R13 2.06519 0.00003 0.00000 -0.00027 -0.00027 2.06493 R14 2.07452 0.00024 0.00000 0.00160 0.00160 2.07612 R15 2.10207 0.00003 0.00000 -0.00005 -0.00005 2.10202 R16 2.87374 -0.00001 0.00000 0.01256 0.01257 2.88631 R17 2.87138 -0.00031 0.00000 -0.01137 -0.01129 2.86009 R18 2.03869 0.00012 0.00000 0.00424 0.00424 2.04293 R19 2.66989 0.00081 0.00000 -0.00199 -0.00198 2.66792 R20 2.03404 -0.00002 0.00000 -0.00071 -0.00071 2.03333 R21 2.66683 -0.00110 0.00000 -0.00106 -0.00113 2.66571 R22 2.03644 0.00016 0.00000 0.00072 0.00072 2.03716 R23 2.65760 0.00211 0.00000 0.00784 0.00779 2.66540 R24 2.03444 0.00005 0.00000 -0.00053 -0.00053 2.03392 A1 2.03808 0.00008 0.00000 -0.00616 -0.01202 2.02606 A2 2.14421 -0.00004 0.00000 0.00933 0.01208 2.15629 A3 2.10082 -0.00004 0.00000 -0.00284 -0.00008 2.10073 A4 2.11637 0.00038 0.00000 0.00685 0.00136 2.11773 A5 2.00541 -0.00015 0.00000 0.00024 0.00256 2.00797 A6 2.09768 -0.00033 0.00000 0.00463 0.00698 2.10466 A7 2.10549 0.00045 0.00000 0.00033 -0.00213 2.10336 A8 2.09348 -0.00020 0.00000 -0.00520 -0.00450 2.08898 A9 1.79504 -0.00076 0.00000 0.01987 0.02007 1.81511 A10 1.99422 -0.00011 0.00000 -0.01234 -0.01160 1.98262 A11 1.68483 -0.00011 0.00000 0.01491 0.01546 1.70029 A12 1.62282 0.00057 0.00000 0.00217 0.00197 1.62479 A13 2.03961 0.00013 0.00000 -0.00432 -0.00730 2.03232 A14 2.13770 0.00014 0.00000 0.00294 0.00441 2.14211 A15 2.10582 -0.00027 0.00000 0.00127 0.00272 2.10854 A16 2.13365 -0.00065 0.00000 -0.00349 -0.00717 2.12648 A17 2.00059 0.00031 0.00000 0.00101 0.00284 2.00343 A18 2.14894 0.00034 0.00000 0.00246 0.00429 2.15323 A19 2.13165 -0.00038 0.00000 -0.00404 -0.00898 2.12268 A20 2.00168 0.00018 0.00000 0.00147 0.00383 2.00550 A21 2.14983 0.00021 0.00000 0.00273 0.00509 2.15492 A22 1.84084 0.00004 0.00000 0.00635 0.00635 1.84719 A23 2.02726 -0.00015 0.00000 -0.00235 -0.00236 2.02489 A24 2.02192 0.00004 0.00000 0.00095 0.00082 2.02274 A25 1.91880 0.00019 0.00000 -0.00104 -0.00103 1.91776 A26 1.92387 0.00006 0.00000 -0.00233 -0.00222 1.92164 A27 1.73082 -0.00017 0.00000 -0.00239 -0.00236 1.72846 A28 1.63195 -0.00172 0.00000 -0.00482 -0.00494 1.62701 A29 1.77014 0.00063 0.00000 -0.00045 -0.00104 1.76909 A30 1.67274 0.00058 0.00000 0.04278 0.04260 1.71534 A31 2.14704 -0.00026 0.00000 -0.03269 -0.03266 2.11438 A32 1.86492 0.00032 0.00000 0.00017 0.00010 1.86502 A33 2.18889 0.00009 0.00000 0.01665 0.01588 2.20477 A34 2.19304 -0.00017 0.00000 -0.00695 -0.00701 2.18603 A35 1.89714 0.00009 0.00000 -0.00104 -0.00096 1.89618 A36 2.18823 0.00008 0.00000 0.00872 0.00870 2.19693 A37 2.14208 0.00012 0.00000 0.01181 0.01167 2.15376 A38 1.87312 -0.00005 0.00000 0.00269 0.00268 1.87581 A39 2.21536 -0.00020 0.00000 -0.00547 -0.00572 2.20964 A40 1.89685 -0.00024 0.00000 -0.00070 -0.00069 1.89616 A41 2.18869 0.00013 0.00000 0.00420 0.00418 2.19288 A42 2.19391 0.00006 0.00000 -0.00414 -0.00415 2.18976 D1 -0.05611 0.00030 0.00000 -0.19498 -0.19480 -0.25091 D2 2.70997 -0.00007 0.00000 -0.16101 -0.16101 2.54896 D3 3.09877 0.00017 0.00000 -0.22276 -0.22304 2.87573 D4 -0.41834 -0.00019 0.00000 -0.18878 -0.18924 -0.60758 D5 0.03635 -0.00003 0.00000 0.21486 0.21398 0.25033 D6 -3.09741 -0.00010 0.00000 0.19302 0.19270 -2.90471 D7 -3.11818 0.00009 0.00000 0.24200 0.24136 -2.87682 D8 0.03125 0.00002 0.00000 0.22017 0.22008 0.25133 D9 0.03011 -0.00042 0.00000 0.02765 0.02756 0.05767 D10 2.70338 -0.00009 0.00000 -0.01771 -0.01794 2.68545 D11 -1.81483 0.00005 0.00000 -0.00433 -0.00446 -1.81929 D12 -2.71644 -0.00008 0.00000 -0.00721 -0.00706 -2.72350 D13 -0.04316 0.00024 0.00000 -0.05256 -0.05256 -0.09572 D14 1.72181 0.00038 0.00000 -0.03919 -0.03908 1.68272 D15 0.01611 0.00025 0.00000 0.12773 0.12783 0.14394 D16 -3.13620 0.00034 0.00000 0.11584 0.11613 -3.02007 D17 -2.68210 -0.00002 0.00000 0.16910 0.16914 -2.51296 D18 0.44878 0.00006 0.00000 0.15721 0.15743 0.60622 D19 1.92105 -0.00059 0.00000 0.16177 0.16184 2.08290 D20 -1.23125 -0.00050 0.00000 0.14988 0.15014 -1.08112 D21 0.66627 0.00033 0.00000 0.04727 0.04641 0.71268 D22 2.84272 -0.00030 0.00000 0.01171 0.01082 2.85354 D23 -1.20736 0.00017 0.00000 0.04360 0.04276 -1.16460 D24 -1.48953 0.00010 0.00000 0.03598 0.03683 -1.45270 D25 0.68692 -0.00053 0.00000 0.00041 0.00124 0.68816 D26 2.92002 -0.00006 0.00000 0.03230 0.03318 2.95320 D27 2.78931 0.00014 0.00000 0.04650 0.04651 2.83581 D28 -1.31743 -0.00049 0.00000 0.01093 0.01092 -1.30651 D29 0.91568 -0.00002 0.00000 0.04282 0.04286 0.95853 D30 -0.03666 0.00006 0.00000 -0.11145 -0.11067 -0.14732 D31 3.10308 0.00002 0.00000 -0.11974 -0.11932 2.98376 D32 3.11544 -0.00003 0.00000 -0.09980 -0.09921 3.01623 D33 -0.02801 -0.00007 0.00000 -0.10809 -0.10787 -0.13587 D34 0.00965 -0.00017 0.00000 -0.06244 -0.06225 -0.05260 D35 -3.14045 -0.00009 0.00000 -0.03874 -0.03912 3.10362 D36 -3.12993 -0.00013 0.00000 -0.05343 -0.05284 3.10041 D37 0.00316 -0.00005 0.00000 -0.02974 -0.02972 -0.02656 D38 0.98408 -0.00027 0.00000 -0.04246 -0.04241 0.94167 D39 -0.86675 0.00021 0.00000 -0.03037 -0.03011 -0.89687 D40 2.68028 -0.00017 0.00000 0.00095 0.00077 2.68105 D41 3.07189 -0.00018 0.00000 -0.03655 -0.03651 3.03537 D42 1.22106 0.00031 0.00000 -0.02446 -0.02421 1.19684 D43 -1.51509 -0.00007 0.00000 0.00685 0.00667 -1.50842 D44 -1.19474 -0.00012 0.00000 -0.04067 -0.04049 -1.23524 D45 -3.04557 0.00036 0.00000 -0.02858 -0.02819 -3.07377 D46 0.50146 -0.00001 0.00000 0.00274 0.00269 0.50415 D47 0.78456 0.00053 0.00000 -0.02186 -0.02194 0.76262 D48 -2.67878 0.00010 0.00000 0.00332 0.00343 -2.67535 D49 -1.30342 0.00040 0.00000 -0.02907 -0.02915 -1.33258 D50 1.51642 -0.00003 0.00000 -0.00390 -0.00378 1.51264 D51 2.96711 0.00024 0.00000 -0.02593 -0.02608 2.94103 D52 -0.49624 -0.00018 0.00000 -0.00076 -0.00071 -0.49694 D53 -1.71805 -0.00123 0.00000 -0.00202 -0.00218 -1.72023 D54 1.32300 -0.00124 0.00000 0.00635 0.00626 1.32926 D55 2.89902 0.00036 0.00000 -0.01040 -0.01048 2.88854 D56 -0.34312 0.00034 0.00000 -0.00203 -0.00204 -0.34516 D57 0.17530 0.00007 0.00000 0.03669 0.03723 0.21253 D58 -3.06684 0.00005 0.00000 0.04505 0.04567 -3.02117 D59 0.01263 -0.00054 0.00000 0.00263 0.00268 0.01531 D60 -3.04037 -0.00006 0.00000 0.01045 0.01039 -3.02997 D61 3.05403 -0.00057 0.00000 0.00984 0.01005 3.06407 D62 0.00103 -0.00009 0.00000 0.01766 0.01777 0.01879 D63 0.32405 0.00050 0.00000 0.00094 0.00088 0.32493 D64 -2.90647 0.00003 0.00000 -0.00637 -0.00629 -2.91276 D65 3.12639 0.00013 0.00000 0.03173 0.03154 -3.12526 D66 -0.10413 -0.00035 0.00000 0.02441 0.02437 -0.07976 Item Value Threshold Converged? Maximum Force 0.004817 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.450632 0.001800 NO RMS Displacement 0.090757 0.001200 NO Predicted change in Energy=-5.251971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016344 0.311115 0.159736 2 6 0 -1.035112 1.059713 -0.609488 3 6 0 -1.059764 2.442115 -0.614869 4 6 0 -0.005435 3.223248 0.102915 5 6 0 1.152746 2.440064 0.645656 6 6 0 1.162469 1.107249 0.644553 7 1 0 -1.523122 0.492789 -1.403315 8 1 0 -1.495190 2.974351 -1.469300 9 1 0 1.978336 3.046990 1.025984 10 1 0 2.005490 0.510492 1.001228 11 8 0 -0.054035 4.429286 0.229237 12 8 0 -0.104585 -0.873791 0.415640 13 6 0 -2.277127 1.828219 1.635621 14 1 0 -1.247344 1.843568 2.018124 15 1 0 -2.934148 1.912364 2.529236 16 6 0 -2.632787 2.916905 0.625112 17 1 0 -2.433441 3.958996 0.832535 18 6 0 -3.680999 2.408599 -0.172421 19 1 0 -4.304980 2.994102 -0.824791 20 6 0 -2.661271 0.612434 0.820164 21 1 0 -2.402163 -0.395877 1.099973 22 6 0 -3.689912 1.002275 -0.062637 23 1 0 -4.312346 0.332759 -0.630750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479863 0.000000 3 C 2.495977 1.382632 0.000000 4 C 2.912709 2.499728 1.495658 0.000000 5 C 2.476957 2.875322 2.546394 1.499776 0.000000 6 C 1.502824 2.530661 2.882071 2.476858 1.332851 7 H 2.178650 1.090741 2.153188 3.468070 3.892355 8 H 3.454501 2.148671 1.096779 2.180179 3.430753 9 H 3.494874 3.962942 3.505470 2.195102 1.092981 10 H 2.199016 3.484439 3.967205 3.494257 2.139358 11 O 4.118930 3.608323 2.381775 1.213608 2.363625 12 O 1.215432 2.378068 3.601325 4.110153 3.551820 13 C 3.096931 2.678380 2.631263 3.075042 3.621935 14 H 2.705066 2.750239 2.706676 2.667186 2.828411 15 H 4.085599 3.766291 3.698561 4.022787 4.530899 16 C 3.721894 2.743349 2.058490 2.696204 3.815502 17 H 4.427421 3.527123 2.506571 2.639864 3.899078 18 C 4.235501 3.001872 2.658525 3.774815 4.902583 19 H 5.153651 3.805293 3.298512 4.404456 5.679431 20 C 2.742736 2.210963 2.823451 3.792659 4.232896 21 H 2.660078 2.628655 3.577277 4.453818 4.570158 22 C 3.744631 2.711145 3.048898 4.305288 5.101005 23 H 4.368177 3.356959 3.876716 5.238576 5.994762 6 7 8 9 10 6 C 0.000000 7 H 3.432744 0.000000 8 H 3.875255 2.482596 0.000000 9 H 2.138626 4.968465 4.277511 0.000000 10 H 1.092712 4.270040 4.942557 2.536764 0.000000 11 O 3.562063 4.507710 2.660600 2.583810 4.493835 12 O 2.362700 2.681116 4.504995 4.481473 2.590670 13 C 3.651416 3.403972 3.400821 4.468336 4.525447 14 H 2.869854 3.688753 3.674537 3.582956 3.659522 15 H 4.580668 4.412612 4.380264 5.261145 5.357246 16 C 4.204664 3.349957 2.384112 4.630343 5.238884 17 H 4.593296 4.224014 2.673628 4.509207 5.623588 18 C 5.081352 3.137174 2.603792 5.819947 6.108716 19 H 5.967595 3.785497 2.882829 6.550437 7.023154 20 C 3.859621 2.500711 3.489992 5.243603 4.671385 21 H 3.895305 2.798015 4.333843 5.572035 4.500962 22 C 4.904768 2.598456 3.268730 6.123315 5.814746 23 H 5.674490 2.898661 3.951904 7.048723 6.527633 11 12 13 14 15 11 O 0.000000 12 O 5.306592 0.000000 13 C 3.699406 3.675479 0.000000 14 H 3.363040 3.355278 1.098635 0.000000 15 H 4.463177 4.498486 1.112343 1.763882 0.000000 16 C 3.015622 4.561256 1.527370 2.238746 2.173847 17 H 2.499343 5.380818 2.282454 2.699534 2.705219 18 C 4.171255 4.889850 2.361506 3.322713 2.846574 19 H 4.608824 5.843165 3.394864 4.330708 3.781381 20 C 4.659960 2.984819 1.513495 2.224857 2.164534 21 H 5.436366 2.444499 2.291103 2.681739 2.766546 22 C 5.004917 4.074671 2.358437 3.317149 2.849078 23 H 5.971124 4.500661 3.393369 4.323577 3.792109 16 17 18 19 20 16 C 0.000000 17 H 1.081072 0.000000 18 C 1.411801 2.229365 0.000000 19 H 2.214590 2.679629 1.075990 0.000000 20 C 2.312886 3.354331 2.291566 3.328663 0.000000 21 H 3.354579 4.363189 3.334589 4.337901 1.078017 22 C 2.292667 3.335005 1.410631 2.219586 1.410466 23 H 3.328050 4.338328 2.217606 2.668418 2.215721 21 22 23 21 H 0.000000 22 C 2.228180 0.000000 23 H 2.678640 1.076303 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059901 -1.498047 -0.252006 2 6 0 0.048813 -0.671614 -0.948212 3 6 0 0.092373 0.709507 -0.900461 4 6 0 1.212513 1.410187 -0.199515 5 6 0 2.351756 0.551557 0.263311 6 6 0 2.295487 -0.779101 0.211594 7 1 0 -0.498689 -1.182574 -1.741230 8 1 0 -0.350761 1.295470 -1.714834 9 1 0 3.221215 1.102708 0.630572 10 1 0 3.121833 -1.429199 0.509156 11 8 0 1.228835 2.611201 -0.025894 12 8 0 0.923692 -2.686599 -0.037373 13 6 0 -1.060838 0.065691 1.375314 14 1 0 -0.016780 0.016555 1.713731 15 1 0 -1.675808 0.145629 2.298747 16 6 0 -1.403227 1.209409 0.422665 17 1 0 -1.144264 2.231711 0.660475 18 6 0 -2.507028 0.783902 -0.347887 19 1 0 -3.127432 1.424028 -0.950457 20 6 0 -1.537669 -1.096985 0.531819 21 1 0 -1.317531 -2.126852 0.762113 22 6 0 -2.580999 -0.623634 -0.290869 23 1 0 -3.258494 -1.239518 -0.856656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1677836 0.9393679 0.6104291 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1796078423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000839 -0.001159 0.012505 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.497023205036E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0012 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 0.000462603 -0.001909287 0.001592888 2 6 -0.000761528 -0.015291174 0.000811384 3 6 -0.001242310 0.016119293 -0.003118952 4 6 0.000396336 0.001421182 0.000801677 5 6 0.000537064 0.000395473 -0.000310277 6 6 0.000501173 -0.000386470 0.000604968 7 1 -0.000913073 -0.000792742 0.000191845 8 1 -0.000388114 0.000548363 0.000138707 9 1 -0.000024779 -0.000149712 -0.000295741 10 1 -0.000437501 0.000189208 0.000699890 11 8 0.000150412 -0.000495348 -0.000311450 12 8 0.001216645 0.000276724 -0.001532815 13 6 -0.001047592 0.000558577 0.000318261 14 1 -0.000349050 0.000103950 0.000116691 15 1 0.000485478 0.000183479 0.000314775 16 6 0.003180508 0.000732380 0.004542716 17 1 -0.000565367 0.000181615 -0.001079487 18 6 -0.000706850 -0.001076893 -0.000511424 19 1 -0.000222238 -0.000427718 -0.000395327 20 6 -0.003039626 0.000190437 -0.003995232 21 1 -0.000165964 -0.000055374 0.000518908 22 6 0.003061694 -0.000500209 0.000866254 23 1 -0.000127921 0.000184246 0.000031744 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119293 RMS 0.002941107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016511194 RMS 0.001613410 Search for a saddle point. Step number 22 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 8 9 13 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11152 0.00111 0.00168 0.00700 0.00886 Eigenvalues --- 0.01057 0.01696 0.01935 0.02091 0.02236 Eigenvalues --- 0.02405 0.02741 0.02830 0.03233 0.03426 Eigenvalues --- 0.03651 0.03901 0.04046 0.04573 0.05582 Eigenvalues --- 0.05771 0.05990 0.06254 0.07577 0.08317 Eigenvalues --- 0.08897 0.09203 0.09708 0.10325 0.10461 Eigenvalues --- 0.11453 0.13156 0.14192 0.14561 0.15676 Eigenvalues --- 0.16753 0.17528 0.18157 0.21379 0.22634 Eigenvalues --- 0.24544 0.25518 0.25815 0.26085 0.26215 Eigenvalues --- 0.26360 0.26633 0.27359 0.27566 0.28650 Eigenvalues --- 0.32172 0.32651 0.34827 0.35900 0.37171 Eigenvalues --- 0.37348 0.39313 0.45217 0.59577 0.66739 Eigenvalues --- 0.69118 0.82293 0.83777 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D46 1 0.55644 -0.23034 0.18778 -0.17720 -0.17302 D50 D12 D54 R23 D53 1 0.16655 -0.16450 0.16311 -0.15688 0.15679 RFO step: Lambda0=1.412647903D-04 Lambda=-1.82267309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04969693 RMS(Int)= 0.00147910 Iteration 2 RMS(Cart)= 0.00212925 RMS(Int)= 0.00037275 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00037275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79654 0.00193 0.00000 0.00875 0.00844 2.80497 R2 2.83993 0.00108 0.00000 -0.00017 -0.00053 2.83939 R3 2.29683 -0.00068 0.00000 -0.00184 -0.00184 2.29499 R4 2.61280 0.01651 0.00000 0.02913 0.02919 2.64198 R5 2.06120 0.00068 0.00000 0.00186 0.00186 2.06306 R6 2.82638 0.00072 0.00000 -0.00831 -0.00794 2.81845 R7 2.07261 0.00031 0.00000 -0.00563 -0.00563 2.06698 R8 3.88998 0.00007 0.00000 0.08352 0.08352 3.97350 R9 2.83417 0.00085 0.00000 0.00164 0.00194 2.83611 R10 2.29339 -0.00053 0.00000 0.00020 0.00020 2.29358 R11 2.51872 0.00141 0.00000 0.00027 0.00021 2.51894 R12 2.06543 -0.00020 0.00000 -0.00033 -0.00033 2.06511 R13 2.06493 -0.00021 0.00000 -0.00012 -0.00012 2.06480 R14 2.07612 -0.00029 0.00000 -0.00051 -0.00051 2.07561 R15 2.10202 -0.00002 0.00000 -0.00054 -0.00054 2.10148 R16 2.88631 -0.00076 0.00000 -0.01021 -0.01013 2.87618 R17 2.86009 0.00193 0.00000 0.00907 0.00911 2.86920 R18 2.04293 -0.00014 0.00000 -0.00407 -0.00407 2.03886 R19 2.66792 0.00163 0.00000 -0.00027 -0.00022 2.66770 R20 2.03333 0.00014 0.00000 0.00056 0.00056 2.03389 R21 2.66571 -0.00100 0.00000 0.00069 0.00062 2.66633 R22 2.03716 0.00015 0.00000 -0.00009 -0.00009 2.03707 R23 2.66540 -0.00333 0.00000 -0.00706 -0.00715 2.65824 R24 2.03392 -0.00006 0.00000 0.00032 0.00032 2.03424 A1 2.02606 -0.00006 0.00000 0.01073 0.00870 2.03476 A2 2.15629 0.00040 0.00000 -0.00918 -0.00827 2.14802 A3 2.10073 -0.00034 0.00000 -0.00126 -0.00036 2.10038 A4 2.11773 -0.00184 0.00000 -0.00048 -0.00221 2.11552 A5 2.00797 0.00059 0.00000 -0.00436 -0.00383 2.00415 A6 2.10466 0.00109 0.00000 -0.00584 -0.00526 2.09940 A7 2.10336 -0.00134 0.00000 0.00353 0.00266 2.10603 A8 2.08898 0.00108 0.00000 0.00588 0.00579 2.09477 A9 1.81511 -0.00013 0.00000 -0.01735 -0.01737 1.79774 A10 1.98262 0.00016 0.00000 0.01123 0.01116 1.99379 A11 1.70029 0.00093 0.00000 -0.01682 -0.01671 1.68358 A12 1.62479 -0.00053 0.00000 -0.00700 -0.00694 1.61785 A13 2.03232 0.00010 0.00000 0.00491 0.00440 2.03672 A14 2.14211 -0.00008 0.00000 -0.00072 -0.00049 2.14162 A15 2.10854 -0.00003 0.00000 -0.00398 -0.00376 2.10479 A16 2.12648 0.00167 0.00000 0.00602 0.00505 2.13153 A17 2.00343 -0.00079 0.00000 -0.00255 -0.00208 2.00135 A18 2.15323 -0.00088 0.00000 -0.00340 -0.00293 2.15030 A19 2.12268 0.00157 0.00000 0.00886 0.00720 2.12988 A20 2.00550 -0.00070 0.00000 -0.00390 -0.00312 2.00238 A21 2.15492 -0.00087 0.00000 -0.00478 -0.00400 2.15092 A22 1.84719 -0.00036 0.00000 -0.00544 -0.00542 1.84177 A23 2.02489 0.00016 0.00000 -0.00128 -0.00134 2.02355 A24 2.02274 0.00022 0.00000 -0.00145 -0.00157 2.02117 A25 1.91776 0.00024 0.00000 0.00356 0.00354 1.92130 A26 1.92164 0.00042 0.00000 0.00294 0.00296 1.92461 A27 1.72846 -0.00063 0.00000 0.00276 0.00289 1.73135 A28 1.62701 0.00112 0.00000 -0.00529 -0.00531 1.62170 A29 1.76909 0.00023 0.00000 -0.00285 -0.00295 1.76615 A30 1.71534 -0.00155 0.00000 -0.03554 -0.03563 1.67971 A31 2.11438 0.00089 0.00000 0.02375 0.02361 2.13799 A32 1.86502 -0.00065 0.00000 0.00099 0.00074 1.86576 A33 2.20477 -0.00012 0.00000 -0.00408 -0.00482 2.19996 A34 2.18603 0.00043 0.00000 0.00334 0.00325 2.18928 A35 1.89618 0.00030 0.00000 0.00220 0.00235 1.89852 A36 2.19693 -0.00077 0.00000 -0.00558 -0.00564 2.19129 A37 2.15376 -0.00062 0.00000 -0.01030 -0.01043 2.14333 A38 1.87581 0.00081 0.00000 -0.00129 -0.00136 1.87445 A39 2.20964 -0.00020 0.00000 0.00271 0.00246 2.21210 A40 1.89616 0.00019 0.00000 0.00018 0.00019 1.89634 A41 2.19288 -0.00026 0.00000 -0.00367 -0.00367 2.18920 A42 2.18976 0.00010 0.00000 0.00374 0.00374 2.19350 D1 -0.25091 0.00072 0.00000 0.11993 0.11986 -0.13105 D2 2.54896 0.00045 0.00000 0.08541 0.08535 2.63431 D3 2.87573 0.00118 0.00000 0.14270 0.14253 3.01826 D4 -0.60758 0.00091 0.00000 0.10818 0.10802 -0.49957 D5 0.25033 -0.00027 0.00000 -0.12391 -0.12416 0.12617 D6 -2.90471 -0.00030 0.00000 -0.10952 -0.10959 -3.01430 D7 -2.87682 -0.00072 0.00000 -0.14583 -0.14610 -3.02291 D8 0.25133 -0.00074 0.00000 -0.13144 -0.13153 0.11980 D9 0.05767 -0.00028 0.00000 -0.03667 -0.03673 0.02094 D10 2.68545 -0.00043 0.00000 0.01206 0.01209 2.69754 D11 -1.81929 -0.00075 0.00000 -0.00523 -0.00522 -1.82451 D12 -2.72350 0.00014 0.00000 -0.00062 -0.00068 -2.72418 D13 -0.09572 -0.00001 0.00000 0.04811 0.04814 -0.04758 D14 1.68272 -0.00033 0.00000 0.03082 0.03083 1.71355 D15 0.14394 -0.00013 0.00000 -0.04734 -0.04717 0.09677 D16 -3.02007 -0.00020 0.00000 -0.03686 -0.03666 -3.05673 D17 -2.51296 -0.00028 0.00000 -0.09200 -0.09203 -2.60499 D18 0.60622 -0.00034 0.00000 -0.08152 -0.08152 0.52470 D19 2.08290 -0.00015 0.00000 -0.07865 -0.07858 2.00432 D20 -1.08112 -0.00021 0.00000 -0.06817 -0.06806 -1.14918 D21 0.71268 -0.00174 0.00000 -0.03454 -0.03458 0.67810 D22 2.85354 -0.00046 0.00000 -0.01189 -0.01210 2.84144 D23 -1.16460 -0.00111 0.00000 -0.03091 -0.03110 -1.19570 D24 -1.45270 -0.00061 0.00000 -0.02616 -0.02591 -1.47862 D25 0.68816 0.00066 0.00000 -0.00350 -0.00343 0.68473 D26 2.95320 0.00002 0.00000 -0.02253 -0.02243 2.93077 D27 2.83581 -0.00080 0.00000 -0.03440 -0.03428 2.80153 D28 -1.30651 0.00048 0.00000 -0.01174 -0.01180 -1.31831 D29 0.95853 -0.00017 0.00000 -0.03077 -0.03080 0.92773 D30 -0.14732 -0.00021 0.00000 0.04275 0.04300 -0.10433 D31 2.98376 -0.00011 0.00000 0.04945 0.04956 3.03332 D32 3.01623 -0.00015 0.00000 0.03244 0.03267 3.04890 D33 -0.13587 -0.00005 0.00000 0.03915 0.03924 -0.09663 D34 -0.05260 0.00025 0.00000 0.04411 0.04413 -0.00848 D35 3.10362 0.00028 0.00000 0.02844 0.02828 3.13190 D36 3.10041 0.00014 0.00000 0.03681 0.03699 3.13740 D37 -0.02656 0.00016 0.00000 0.02114 0.02114 -0.00541 D38 0.94167 0.00087 0.00000 0.02930 0.02929 0.97095 D39 -0.89687 -0.00032 0.00000 0.03076 0.03099 -0.86587 D40 2.68105 -0.00047 0.00000 -0.00960 -0.00971 2.67134 D41 3.03537 0.00070 0.00000 0.02400 0.02396 3.05933 D42 1.19684 -0.00049 0.00000 0.02546 0.02567 1.22251 D43 -1.50842 -0.00064 0.00000 -0.01490 -0.01504 -1.52346 D44 -1.23524 0.00095 0.00000 0.02983 0.02991 -1.20533 D45 -3.07377 -0.00024 0.00000 0.03129 0.03161 -3.04215 D46 0.50415 -0.00039 0.00000 -0.00907 -0.00909 0.49506 D47 0.76262 0.00009 0.00000 0.03366 0.03358 0.79620 D48 -2.67535 0.00006 0.00000 0.00544 0.00550 -2.66985 D49 -1.33258 0.00008 0.00000 0.03958 0.03952 -1.29305 D50 1.51264 0.00004 0.00000 0.01136 0.01145 1.52408 D51 2.94103 -0.00004 0.00000 0.03325 0.03311 2.97414 D52 -0.49694 -0.00007 0.00000 0.00503 0.00504 -0.49190 D53 -1.72023 0.00055 0.00000 -0.00750 -0.00756 -1.72779 D54 1.32926 0.00017 0.00000 -0.00832 -0.00830 1.32096 D55 2.88854 -0.00003 0.00000 0.00929 0.00923 2.89778 D56 -0.34516 -0.00041 0.00000 0.00848 0.00849 -0.33667 D57 0.21253 -0.00050 0.00000 -0.04291 -0.04263 0.16990 D58 -3.02117 -0.00089 0.00000 -0.04373 -0.04338 -3.06455 D59 0.01531 0.00034 0.00000 -0.00609 -0.00604 0.00927 D60 -3.02997 0.00001 0.00000 -0.00904 -0.00908 -3.03905 D61 3.06407 0.00003 0.00000 -0.00632 -0.00619 3.05788 D62 0.01879 -0.00030 0.00000 -0.00927 -0.00923 0.00956 D63 0.32493 -0.00030 0.00000 -0.00131 -0.00136 0.32357 D64 -2.91276 0.00001 0.00000 0.00112 0.00118 -2.91158 D65 -3.12526 -0.00042 0.00000 -0.03357 -0.03373 3.12420 D66 -0.07976 -0.00011 0.00000 -0.03114 -0.03119 -0.11095 Item Value Threshold Converged? Maximum Force 0.016511 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.255690 0.001800 NO RMS Displacement 0.049704 0.001200 NO Predicted change in Energy=-1.020167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003595 0.297396 0.138747 2 6 0 -1.049847 1.036506 -0.611123 3 6 0 -1.063317 2.434007 -0.648904 4 6 0 -0.005648 3.223980 0.045164 5 6 0 1.120827 2.447135 0.661584 6 6 0 1.125161 1.114745 0.700425 7 1 0 -1.546913 0.459745 -1.393514 8 1 0 -1.534583 2.954268 -1.487732 9 1 0 1.929266 3.060283 1.067426 10 1 0 1.939319 0.530936 1.136533 11 8 0 -0.028150 4.435781 0.109431 12 8 0 -0.028344 -0.906219 0.298770 13 6 0 -2.260086 1.821315 1.643656 14 1 0 -1.227194 1.834242 2.016981 15 1 0 -2.904286 1.881121 2.548146 16 6 0 -2.628428 2.927767 0.665600 17 1 0 -2.417789 3.967772 0.860748 18 6 0 -3.671869 2.429216 -0.144051 19 1 0 -4.299717 3.021077 -0.787402 20 6 0 -2.644014 0.616604 0.803090 21 1 0 -2.396508 -0.394275 1.083955 22 6 0 -3.674842 1.020494 -0.064676 23 1 0 -4.300509 0.364069 -0.644711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484329 0.000000 3 C 2.511675 1.398077 0.000000 4 C 2.928080 2.511196 1.491459 0.000000 5 C 2.481746 2.884699 2.547163 1.500803 0.000000 6 C 1.502541 2.541051 2.889736 2.481324 1.332964 7 H 2.180828 1.091725 2.164722 3.476533 3.910241 8 H 3.471070 2.163613 1.093798 2.181778 3.453686 9 H 3.497419 3.973451 3.506218 2.194473 1.092809 10 H 2.196596 3.499288 3.978101 3.496636 2.137129 11 O 4.138561 3.621896 2.377759 1.213713 2.362146 12 O 1.214458 2.376037 3.623033 4.138039 3.563315 13 C 3.111082 2.676683 2.657721 3.099215 3.575849 14 H 2.717876 2.752229 2.737428 2.703998 2.779558 15 H 4.089914 3.759428 3.730413 4.058360 4.481186 16 C 3.753155 2.774673 2.102687 2.711394 3.779939 17 H 4.452109 3.553870 2.542849 2.652702 3.856658 18 C 4.252160 3.005461 2.656962 3.756145 4.859970 19 H 5.170382 3.811988 3.292129 4.378739 5.640148 20 C 2.741361 2.172024 2.812445 3.786005 4.188663 21 H 2.664180 2.594980 3.574826 4.459491 4.541328 22 C 3.747306 2.681317 3.026451 4.281401 5.055809 23 H 4.368262 3.319654 3.842405 5.205847 5.952853 6 7 8 9 10 6 C 0.000000 7 H 3.457395 0.000000 8 H 3.904627 2.496332 0.000000 9 H 2.136913 4.990275 4.305615 0.000000 10 H 1.092646 4.308134 4.982700 2.530311 0.000000 11 O 3.564923 4.513795 2.648613 2.577057 4.491512 12 O 2.361396 2.652496 4.512616 4.489566 2.576617 13 C 3.584525 3.403952 3.408156 4.406558 4.422358 14 H 2.790084 3.690926 3.692147 3.516827 3.535618 15 H 4.498649 4.404481 4.395001 5.190971 5.222658 16 C 4.168656 3.391276 2.415375 4.577292 5.179854 17 H 4.551699 4.259857 2.706031 4.445575 5.556283 18 C 5.045044 3.155220 2.578594 5.765296 6.060428 19 H 5.939447 3.808638 2.853224 6.499396 6.987696 20 C 3.803336 2.460347 3.455918 5.191949 4.596245 21 H 3.850504 2.754817 4.309203 5.535934 4.433754 22 C 4.861511 2.570668 3.216407 6.070290 5.762063 23 H 5.640106 2.855197 3.882030 7.000791 6.491234 11 12 13 14 15 11 O 0.000000 12 O 5.345354 0.000000 13 C 3.764415 3.772112 0.000000 14 H 3.441578 3.449582 1.098365 0.000000 15 H 4.554753 4.593474 1.112058 1.759822 0.000000 16 C 3.056939 4.646983 1.522007 2.232820 2.171531 17 H 2.548310 5.457202 2.290217 2.703024 2.727289 18 C 4.167403 4.959485 2.357662 3.316698 2.852633 19 H 4.588244 5.903224 3.392575 4.325915 3.791122 20 C 4.680814 3.068397 1.518314 2.227903 2.170706 21 H 5.467015 2.546920 2.289260 2.684049 2.753020 22 C 4.999286 4.140201 2.358229 3.314584 2.856795 23 H 5.949842 4.555785 3.394630 4.323341 3.800687 16 17 18 19 20 16 C 0.000000 17 H 1.078918 0.000000 18 C 1.411686 2.224746 0.000000 19 H 2.216558 2.674750 1.076287 0.000000 20 C 2.315301 3.359290 2.288913 3.324531 0.000000 21 H 3.356303 4.367806 3.332664 4.334607 1.077971 22 C 2.294772 3.335123 1.410960 2.217010 1.406681 23 H 3.329462 4.335634 2.216006 2.660837 2.214470 21 22 23 21 H 0.000000 22 C 2.225997 0.000000 23 H 2.681155 1.076472 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109179 -1.480034 -0.247565 2 6 0 0.053346 -0.692606 -0.931966 3 6 0 0.067639 0.705316 -0.916855 4 6 0 1.164746 1.447473 -0.231285 5 6 0 2.295364 0.625877 0.315608 6 6 0 2.273332 -0.706856 0.304317 7 1 0 -0.482218 -1.229292 -1.717462 8 1 0 -0.421283 1.266296 -1.718511 9 1 0 3.129854 1.207228 0.715468 10 1 0 3.089696 -1.322629 0.689349 11 8 0 1.169664 2.656146 -0.120903 12 8 0 1.064934 -2.688170 -0.131986 13 6 0 -1.062050 0.028974 1.391790 14 1 0 -0.016883 0.007527 1.728794 15 1 0 -1.673377 0.066742 2.319975 16 6 0 -1.440733 1.178918 0.469438 17 1 0 -1.201932 2.206417 0.695895 18 6 0 -2.521542 0.732049 -0.321142 19 1 0 -3.158706 1.360151 -0.919392 20 6 0 -1.499622 -1.135067 0.520689 21 1 0 -1.263669 -2.160558 0.754601 22 6 0 -2.551067 -0.678351 -0.294557 23 1 0 -3.209823 -1.299848 -0.876428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1485199 0.9420236 0.6101233 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7118128856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000469 0.000346 -0.014740 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.487120393222E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0012 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 -0.000073780 0.000467241 -0.000046016 2 6 -0.000206120 0.000481753 0.000870936 3 6 -0.000073269 -0.000331378 0.000049327 4 6 -0.000192659 -0.000454238 0.000033231 5 6 -0.000007711 0.000099986 -0.000042111 6 6 -0.000219220 0.000064015 -0.000031334 7 1 0.000022080 -0.000065766 -0.000106177 8 1 -0.000093145 -0.000038218 -0.000086189 9 1 0.000012683 0.000028203 0.000076923 10 1 -0.000095590 -0.000035561 0.000275770 11 8 0.000126457 0.000308216 -0.000281512 12 8 0.000144838 -0.000401138 -0.000405679 13 6 -0.000058900 0.000024306 0.000365544 14 1 0.000103213 0.000038043 -0.000084283 15 1 0.000060263 -0.000046258 0.000087651 16 6 0.000598304 -0.000510730 0.000026213 17 1 0.000099721 0.000147716 0.000100712 18 6 -0.000530951 -0.000088402 -0.000091419 19 1 -0.000023076 -0.000115810 -0.000188597 20 6 0.001651588 -0.000150379 -0.000086364 21 1 -0.000310542 -0.000190931 0.000273682 22 6 -0.000872144 0.000796900 -0.000700634 23 1 -0.000062041 -0.000027568 -0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651588 RMS 0.000348621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176480 RMS 0.000209649 Search for a saddle point. Step number 23 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 14 16 17 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11255 0.00015 0.00116 0.00595 0.00904 Eigenvalues --- 0.00988 0.01712 0.01932 0.02100 0.02238 Eigenvalues --- 0.02408 0.02746 0.02837 0.03251 0.03426 Eigenvalues --- 0.03650 0.03897 0.04042 0.04567 0.05568 Eigenvalues --- 0.05775 0.05995 0.06271 0.07635 0.08316 Eigenvalues --- 0.08967 0.09211 0.09713 0.10338 0.10462 Eigenvalues --- 0.11390 0.13232 0.14308 0.14566 0.15672 Eigenvalues --- 0.16770 0.17504 0.18184 0.21386 0.22572 Eigenvalues --- 0.24545 0.25520 0.25891 0.26085 0.26215 Eigenvalues --- 0.26358 0.26637 0.27368 0.27579 0.28649 Eigenvalues --- 0.32229 0.32682 0.34843 0.35945 0.37242 Eigenvalues --- 0.37443 0.39331 0.45275 0.59955 0.66699 Eigenvalues --- 0.69248 0.82338 0.83786 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D54 1 0.52261 -0.23019 0.18935 -0.18736 0.17392 D46 D12 D50 D53 R23 1 -0.17365 -0.17117 0.16800 0.16647 -0.15882 RFO step: Lambda0=8.976207969D-06 Lambda=-7.55013569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10611901 RMS(Int)= 0.00683340 Iteration 2 RMS(Cart)= 0.00992055 RMS(Int)= 0.00141616 Iteration 3 RMS(Cart)= 0.00006044 RMS(Int)= 0.00141528 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80497 -0.00028 0.00000 0.01162 0.01161 2.81658 R2 2.83939 -0.00004 0.00000 -0.00581 -0.00572 2.83367 R3 2.29499 0.00034 0.00000 -0.00017 -0.00017 2.29483 R4 2.64198 -0.00052 0.00000 -0.02337 -0.02346 2.61852 R5 2.06306 0.00010 0.00000 0.00708 0.00708 2.07014 R6 2.81845 -0.00023 0.00000 -0.01790 -0.01799 2.80046 R7 2.06698 0.00009 0.00000 -0.00068 -0.00068 2.06630 R8 3.97350 -0.00071 0.00000 0.14294 0.14294 4.11644 R9 2.83611 -0.00011 0.00000 0.00358 0.00359 2.83970 R10 2.29358 0.00029 0.00000 0.00227 0.00227 2.29586 R11 2.51894 0.00002 0.00000 -0.00001 0.00009 2.51902 R12 2.06511 0.00005 0.00000 0.00099 0.00099 2.06610 R13 2.06480 0.00006 0.00000 0.00201 0.00201 2.06682 R14 2.07561 0.00007 0.00000 -0.00148 -0.00148 2.07413 R15 2.10148 0.00003 0.00000 0.00129 0.00129 2.10277 R16 2.87618 0.00013 0.00000 -0.00552 -0.00552 2.87065 R17 2.86920 0.00011 0.00000 0.00560 0.00578 2.87498 R18 2.03886 0.00018 0.00000 -0.00344 -0.00344 2.03542 R19 2.66770 0.00052 0.00000 -0.01190 -0.01192 2.65578 R20 2.03389 0.00006 0.00000 0.00047 0.00047 2.03436 R21 2.66633 -0.00045 0.00000 0.00111 0.00099 2.66732 R22 2.03707 0.00018 0.00000 -0.00007 -0.00007 2.03700 R23 2.65824 0.00118 0.00000 0.01369 0.01363 2.67187 R24 2.03424 0.00006 0.00000 -0.00026 -0.00026 2.03398 A1 2.03476 -0.00002 0.00000 0.01067 0.00531 2.04007 A2 2.14802 -0.00011 0.00000 -0.01570 -0.01303 2.13499 A3 2.10038 0.00013 0.00000 0.00508 0.00775 2.10813 A4 2.11552 0.00005 0.00000 -0.00239 -0.00931 2.10621 A5 2.00415 0.00000 0.00000 -0.01624 -0.01463 1.98952 A6 2.09940 -0.00009 0.00000 -0.01080 -0.00946 2.08994 A7 2.10603 0.00011 0.00000 0.01908 0.01549 2.12151 A8 2.09477 -0.00003 0.00000 0.00108 0.00168 2.09645 A9 1.79774 -0.00034 0.00000 -0.01936 -0.01864 1.77910 A10 1.99379 -0.00003 0.00000 0.00572 0.00640 2.00019 A11 1.68358 -0.00010 0.00000 -0.02004 -0.01886 1.66472 A12 1.61785 0.00033 0.00000 -0.01945 -0.01988 1.59797 A13 2.03672 0.00002 0.00000 0.00564 0.00014 2.03686 A14 2.14162 -0.00006 0.00000 -0.00177 0.00094 2.14256 A15 2.10479 0.00004 0.00000 -0.00399 -0.00127 2.10351 A16 2.13153 -0.00015 0.00000 0.00074 -0.00456 2.12697 A17 2.00135 0.00008 0.00000 0.00049 0.00312 2.00447 A18 2.15030 0.00007 0.00000 -0.00126 0.00138 2.15168 A19 2.12988 0.00001 0.00000 0.00505 -0.00018 2.12970 A20 2.00238 -0.00002 0.00000 -0.00278 -0.00017 2.00222 A21 2.15092 0.00001 0.00000 -0.00227 0.00035 2.15127 A22 1.84177 -0.00003 0.00000 0.00245 0.00259 1.84436 A23 2.02355 0.00004 0.00000 0.00241 0.00227 2.02582 A24 2.02117 -0.00001 0.00000 0.00824 0.00788 2.02905 A25 1.92130 0.00007 0.00000 -0.00110 -0.00142 1.91988 A26 1.92461 0.00013 0.00000 -0.00945 -0.00957 1.91503 A27 1.73135 -0.00019 0.00000 -0.00379 -0.00305 1.72830 A28 1.62170 -0.00052 0.00000 -0.03614 -0.03617 1.58553 A29 1.76615 0.00026 0.00000 -0.00485 -0.00477 1.76137 A30 1.67971 0.00012 0.00000 -0.02493 -0.02460 1.65510 A31 2.13799 -0.00005 0.00000 0.00165 0.00078 2.13878 A32 1.86576 0.00028 0.00000 0.00900 0.00823 1.87399 A33 2.19996 -0.00019 0.00000 0.01586 0.01521 2.21517 A34 2.18928 0.00022 0.00000 0.01857 0.01822 2.20750 A35 1.89852 -0.00008 0.00000 -0.00712 -0.00691 1.89161 A36 2.19129 -0.00015 0.00000 -0.01401 -0.01426 2.17703 A37 2.14333 0.00001 0.00000 -0.00047 -0.00266 2.14068 A38 1.87445 -0.00004 0.00000 -0.01433 -0.01528 1.85916 A39 2.21210 -0.00003 0.00000 -0.01645 -0.01807 2.19403 A40 1.89634 -0.00002 0.00000 0.00381 0.00411 1.90045 A41 2.18920 0.00000 0.00000 0.00140 0.00122 2.19042 A42 2.19350 0.00001 0.00000 -0.00497 -0.00510 2.18840 D1 -0.13105 0.00026 0.00000 0.20912 0.20924 0.07819 D2 2.63431 0.00013 0.00000 0.12394 0.12403 2.75834 D3 3.01826 0.00028 0.00000 0.20109 0.20127 -3.06366 D4 -0.49957 0.00015 0.00000 0.11592 0.11606 -0.38350 D5 0.12617 -0.00022 0.00000 -0.18022 -0.18001 -0.05384 D6 -3.01430 -0.00022 0.00000 -0.18340 -0.18338 3.08551 D7 -3.02291 -0.00025 0.00000 -0.17253 -0.17227 3.08801 D8 0.11980 -0.00024 0.00000 -0.17570 -0.17564 -0.05584 D9 0.02094 -0.00014 0.00000 -0.03898 -0.03883 -0.01788 D10 2.69754 -0.00001 0.00000 0.02646 0.02609 2.72363 D11 -1.82451 0.00017 0.00000 -0.00887 -0.00890 -1.83341 D12 -2.72418 -0.00002 0.00000 0.05179 0.05229 -2.67189 D13 -0.04758 0.00011 0.00000 0.11723 0.11721 0.06963 D14 1.71355 0.00029 0.00000 0.08189 0.08222 1.79577 D15 0.09677 -0.00002 0.00000 -0.16202 -0.16203 -0.06526 D16 -3.05673 0.00001 0.00000 -0.17424 -0.17448 3.05198 D17 -2.60499 -0.00014 0.00000 -0.22248 -0.22226 -2.82725 D18 0.52470 -0.00010 0.00000 -0.23470 -0.23471 0.28999 D19 2.00432 -0.00046 0.00000 -0.19254 -0.19240 1.81192 D20 -1.14918 -0.00042 0.00000 -0.20476 -0.20485 -1.35403 D21 0.67810 0.00005 0.00000 -0.02765 -0.02877 0.64933 D22 2.84144 -0.00010 0.00000 -0.03674 -0.03805 2.80339 D23 -1.19570 -0.00018 0.00000 -0.02984 -0.03142 -1.22712 D24 -1.47862 0.00006 0.00000 -0.03533 -0.03379 -1.51241 D25 0.68473 -0.00009 0.00000 -0.04443 -0.04307 0.64166 D26 2.93077 -0.00017 0.00000 -0.03753 -0.03644 2.89433 D27 2.80153 0.00005 0.00000 -0.03619 -0.03596 2.76557 D28 -1.31831 -0.00009 0.00000 -0.04528 -0.04525 -1.36355 D29 0.92773 -0.00018 0.00000 -0.03838 -0.03861 0.88912 D30 -0.10433 0.00008 0.00000 0.19575 0.19532 0.09100 D31 3.03332 0.00011 0.00000 0.18684 0.18656 -3.06330 D32 3.04890 0.00004 0.00000 0.20768 0.20746 -3.02683 D33 -0.09663 0.00007 0.00000 0.19877 0.19870 0.10207 D34 -0.00848 0.00006 0.00000 -0.02250 -0.02259 -0.03106 D35 3.13190 0.00005 0.00000 -0.01905 -0.01892 3.11297 D36 3.13740 0.00003 0.00000 -0.01283 -0.01309 3.12431 D37 -0.00541 0.00002 0.00000 -0.00938 -0.00942 -0.01483 D38 0.97095 -0.00003 0.00000 0.06212 0.06227 1.03322 D39 -0.86587 0.00003 0.00000 0.09196 0.09197 -0.77390 D40 2.67134 -0.00004 0.00000 0.02547 0.02567 2.69701 D41 3.05933 0.00002 0.00000 0.06616 0.06616 3.12550 D42 1.22251 0.00007 0.00000 0.09600 0.09586 1.31837 D43 -1.52346 0.00000 0.00000 0.02952 0.02956 -1.49391 D44 -1.20533 0.00009 0.00000 0.05333 0.05348 -1.15185 D45 -3.04215 0.00014 0.00000 0.08317 0.08317 -2.95898 D46 0.49506 0.00008 0.00000 0.01669 0.01687 0.51193 D47 0.79620 0.00023 0.00000 0.06896 0.06901 0.86520 D48 -2.66985 0.00003 0.00000 -0.02627 -0.02638 -2.69623 D49 -1.29305 0.00018 0.00000 0.06722 0.06748 -1.22557 D50 1.52408 -0.00002 0.00000 -0.02801 -0.02790 1.49618 D51 2.97414 0.00014 0.00000 0.07366 0.07388 3.04802 D52 -0.49190 -0.00005 0.00000 -0.02157 -0.02150 -0.51341 D53 -1.72779 -0.00033 0.00000 -0.01356 -0.01334 -1.74113 D54 1.32096 -0.00045 0.00000 -0.04351 -0.04362 1.27734 D55 2.89778 0.00015 0.00000 0.03114 0.03154 2.92932 D56 -0.33667 0.00003 0.00000 0.00120 0.00126 -0.33540 D57 0.16990 0.00003 0.00000 -0.03415 -0.03419 0.13570 D58 -3.06455 -0.00009 0.00000 -0.06409 -0.06447 -3.12902 D59 0.00927 -0.00015 0.00000 -0.01975 -0.01984 -0.01056 D60 -3.03905 -0.00003 0.00000 -0.02218 -0.02217 -3.06122 D61 3.05788 -0.00024 0.00000 -0.04757 -0.04731 3.01057 D62 0.00956 -0.00012 0.00000 -0.05000 -0.04964 -0.04008 D63 0.32357 0.00017 0.00000 0.02669 0.02660 0.35017 D64 -2.91158 0.00005 0.00000 0.02955 0.02935 -2.88223 D65 3.12420 -0.00002 0.00000 -0.06952 -0.06881 3.05539 D66 -0.11095 -0.00014 0.00000 -0.06666 -0.06607 -0.17701 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.582901 0.001800 NO RMS Displacement 0.108113 0.001200 NO Predicted change in Energy=-6.656200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010978 0.289749 0.087479 2 6 0 -1.073671 1.017439 -0.630511 3 6 0 -1.065102 2.400855 -0.708916 4 6 0 0.000773 3.207289 -0.068818 5 6 0 1.020938 2.457414 0.740544 6 6 0 1.034584 1.125630 0.796056 7 1 0 -1.556247 0.431286 -1.420197 8 1 0 -1.593931 2.907671 -1.520757 9 1 0 1.747208 3.087098 1.261507 10 1 0 1.781620 0.556276 1.356396 11 8 0 0.081115 4.412531 -0.199027 12 8 0 0.076646 -0.922678 0.107478 13 6 0 -2.195069 1.811363 1.641813 14 1 0 -1.157555 1.841594 1.998659 15 1 0 -2.827860 1.809817 2.557107 16 6 0 -2.617297 2.942679 0.720148 17 1 0 -2.366151 3.972058 0.913653 18 6 0 -3.677304 2.466547 -0.070275 19 1 0 -4.326149 3.057249 -0.693972 20 6 0 -2.568507 0.631095 0.757454 21 1 0 -2.344146 -0.389059 1.023713 22 6 0 -3.654653 1.055526 -0.042069 23 1 0 -4.301287 0.408538 -0.609320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490472 0.000000 3 C 2.499793 1.385663 0.000000 4 C 2.921741 2.503072 1.481941 0.000000 5 C 2.478968 2.888028 2.540807 1.502703 0.000000 6 C 1.499515 2.547849 2.880941 2.479935 1.333010 7 H 2.179293 1.095473 2.150895 3.457850 3.926306 8 H 3.466363 2.153180 1.093439 2.177379 3.486224 9 H 3.495425 3.977509 3.501797 2.198692 1.093331 10 H 2.194620 3.509011 3.971374 3.497216 2.138278 11 O 4.133320 3.611974 2.370789 1.214915 2.364011 12 O 1.214369 2.373165 3.607765 4.134425 3.566158 13 C 3.098049 2.655429 2.673995 3.113935 3.401818 14 H 2.725123 2.756592 2.766276 2.735198 2.589965 15 H 4.058161 3.723701 3.758131 4.104823 4.304942 16 C 3.787629 2.813113 2.178326 2.747140 3.670512 17 H 4.460124 3.575573 2.606557 2.674407 3.714363 18 C 4.285646 3.031943 2.689939 3.751926 4.767703 19 H 5.203883 3.839722 3.326485 4.374424 5.568571 20 C 2.686843 2.076112 2.746364 3.731045 4.027386 21 H 2.623723 2.515711 3.524426 4.430123 4.416603 22 C 3.747005 2.647486 2.993388 4.241809 4.943574 23 H 4.369813 3.284617 3.801597 5.160704 5.860555 6 7 8 9 10 6 C 0.000000 7 H 3.479411 0.000000 8 H 3.930952 2.478712 0.000000 9 H 2.138185 5.015744 4.351597 0.000000 10 H 1.093712 4.343553 5.020101 2.532834 0.000000 11 O 3.564129 4.474654 2.611006 2.581821 4.492411 12 O 2.363758 2.614068 4.484814 4.494537 2.579542 13 C 3.408253 3.418861 3.400751 4.160970 4.179804 14 H 2.600832 3.719744 3.703138 3.245353 3.271588 15 H 4.299754 4.397305 4.399640 4.923542 4.925482 16 C 4.079665 3.466121 2.463769 4.400322 5.044819 17 H 4.436325 4.317392 2.766875 4.221833 5.391437 18 C 4.974985 3.234727 2.576611 5.619969 5.956876 19 H 5.889719 3.885285 2.858489 6.380474 6.911130 20 C 3.637075 2.409721 3.364943 4.991133 4.391803 21 H 3.709707 2.695635 4.231498 5.373955 4.245737 22 C 4.764065 2.586932 3.140626 5.916646 5.635425 23 H 5.564245 2.862390 3.795544 6.874515 6.394343 11 12 13 14 15 11 O 0.000000 12 O 5.344008 0.000000 13 C 3.916093 3.871673 0.000000 14 H 3.601923 3.569456 1.097583 0.000000 15 H 4.778340 4.680104 1.112740 1.761475 0.000000 16 C 3.207301 4.751177 1.519085 2.231104 2.168440 17 H 2.724186 5.529523 2.286501 2.678959 2.754887 18 C 4.234282 5.060690 2.357442 3.319667 2.838307 19 H 4.637428 5.988886 3.398474 4.332213 3.790841 20 C 4.715359 3.135843 1.521374 2.235326 2.166887 21 H 5.516544 2.642815 2.290443 2.708197 2.724029 22 C 5.024947 4.225902 2.353112 3.319333 2.829887 23 H 5.950273 4.631656 3.386986 4.328770 3.763088 16 17 18 19 20 16 C 0.000000 17 H 1.077098 0.000000 18 C 1.405376 2.225713 0.000000 19 H 2.221044 2.694982 1.076535 0.000000 20 C 2.312399 3.350728 2.298576 3.328989 0.000000 21 H 3.356671 4.362562 3.335957 4.330799 1.077936 22 C 2.284388 3.328634 1.411485 2.209702 1.413893 23 H 3.320418 4.331614 2.217054 2.650180 2.218137 21 22 23 21 H 0.000000 22 C 2.222644 0.000000 23 H 2.670835 1.076337 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.163383 -1.443746 -0.260834 2 6 0 0.056326 -0.697185 -0.923086 3 6 0 0.043884 0.688397 -0.931397 4 6 0 1.109030 1.477479 -0.268854 5 6 0 2.153504 0.703183 0.484577 6 6 0 2.187028 -0.629348 0.472279 7 1 0 -0.431367 -1.249961 -1.733429 8 1 0 -0.505964 1.227495 -1.707701 9 1 0 2.879594 1.316655 1.024778 10 1 0 2.951597 -1.214925 0.990681 11 8 0 1.169986 2.688828 -0.339106 12 8 0 1.246609 -2.654512 -0.303400 13 6 0 -1.037037 -0.035876 1.404687 14 1 0 0.005920 -0.008060 1.745502 15 1 0 -1.653924 -0.093121 2.329005 16 6 0 -1.491074 1.134002 0.548618 17 1 0 -1.251295 2.155976 0.789898 18 6 0 -2.557630 0.682436 -0.247390 19 1 0 -3.225424 1.294006 -0.829593 20 6 0 -1.408802 -1.175523 0.467897 21 1 0 -1.165424 -2.204314 0.678379 22 6 0 -2.514446 -0.727711 -0.291120 23 1 0 -3.161470 -1.354928 -0.879730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1307829 0.9460844 0.6181023 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0802631196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.001843 0.001885 -0.016349 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.490403214159E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0012 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 0.001379629 -0.002559557 0.000524849 2 6 -0.002100935 -0.012308915 0.000530535 3 6 -0.001559254 0.014063030 -0.000777127 4 6 0.000876357 0.001132099 -0.000498656 5 6 0.000551918 0.000792426 0.000065520 6 6 0.000832064 -0.000657369 0.000762828 7 1 -0.000343238 -0.000579923 -0.000253548 8 1 0.000292308 0.000383214 -0.000367775 9 1 0.000090498 -0.000202601 -0.000648102 10 1 -0.000246968 0.000264376 -0.000174445 11 8 -0.000297039 -0.000381836 0.000932800 12 8 0.000216280 0.000817231 0.000099602 13 6 -0.001297807 0.000619767 0.000901681 14 1 -0.000207348 0.000028003 0.000035749 15 1 0.000500919 0.000152706 0.000392715 16 6 0.003394800 0.001517109 0.001509405 17 1 -0.000522392 0.000282244 -0.000045678 18 6 -0.000324648 -0.003979545 -0.003354262 19 1 -0.000187941 0.001044497 0.001119300 20 6 0.000620340 -0.000462614 -0.000633438 21 1 -0.000267911 -0.000628103 0.000762869 22 6 -0.001484468 0.000612212 -0.000579920 23 1 0.000084836 0.000051550 -0.000304901 ------------------------------------------------------------------- Cartesian Forces: Max 0.014063030 RMS 0.002491953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013590660 RMS 0.001369868 Search for a saddle point. Step number 24 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 16 18 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11102 0.00158 0.00203 0.00570 0.00965 Eigenvalues --- 0.01084 0.01737 0.01935 0.02089 0.02234 Eigenvalues --- 0.02407 0.02729 0.02831 0.03268 0.03428 Eigenvalues --- 0.03646 0.03893 0.04048 0.04556 0.05549 Eigenvalues --- 0.05809 0.05997 0.06263 0.07797 0.08396 Eigenvalues --- 0.09077 0.09230 0.09879 0.10338 0.10469 Eigenvalues --- 0.11425 0.13318 0.14448 0.14634 0.15653 Eigenvalues --- 0.16783 0.17464 0.18331 0.21481 0.22513 Eigenvalues --- 0.24545 0.25544 0.25989 0.26089 0.26216 Eigenvalues --- 0.26364 0.26649 0.27379 0.27591 0.28674 Eigenvalues --- 0.32292 0.32761 0.34919 0.36020 0.37278 Eigenvalues --- 0.37628 0.39350 0.45367 0.60577 0.66702 Eigenvalues --- 0.69472 0.82397 0.83815 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D53 1 0.48929 -0.23411 -0.19743 0.19034 0.17765 D54 D12 D46 D50 D63 1 0.17674 -0.17567 -0.17360 0.17068 -0.16359 RFO step: Lambda0=1.688339570D-04 Lambda=-1.11281177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04137841 RMS(Int)= 0.00087938 Iteration 2 RMS(Cart)= 0.00135183 RMS(Int)= 0.00020311 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00020311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81658 0.00239 0.00000 -0.00440 -0.00432 2.81226 R2 2.83367 0.00117 0.00000 0.00361 0.00366 2.83733 R3 2.29483 -0.00080 0.00000 -0.00049 -0.00049 2.29434 R4 2.61852 0.01359 0.00000 0.02169 0.02171 2.64023 R5 2.07014 0.00064 0.00000 -0.00344 -0.00344 2.06671 R6 2.80046 0.00083 0.00000 0.00815 0.00810 2.80856 R7 2.06630 0.00031 0.00000 -0.00063 -0.00063 2.06567 R8 4.11644 -0.00054 0.00000 -0.05315 -0.05315 4.06329 R9 2.83970 0.00070 0.00000 -0.00131 -0.00138 2.83832 R10 2.29586 -0.00050 0.00000 -0.00115 -0.00115 2.29471 R11 2.51902 0.00149 0.00000 0.00051 0.00049 2.51951 R12 2.06610 -0.00037 0.00000 -0.00098 -0.00098 2.06511 R13 2.06682 -0.00040 0.00000 -0.00161 -0.00161 2.06521 R14 2.07413 -0.00018 0.00000 0.00124 0.00124 2.07537 R15 2.10277 0.00004 0.00000 -0.00097 -0.00097 2.10181 R16 2.87065 0.00005 0.00000 0.00021 0.00013 2.87078 R17 2.87498 0.00156 0.00000 -0.00182 -0.00175 2.87324 R18 2.03542 0.00014 0.00000 0.00115 0.00115 2.03657 R19 2.65578 0.00268 0.00000 0.00775 0.00775 2.66353 R20 2.03436 0.00004 0.00000 -0.00010 -0.00010 2.03426 R21 2.66732 -0.00070 0.00000 -0.00079 -0.00079 2.66653 R22 2.03700 0.00073 0.00000 0.00074 0.00074 2.03775 R23 2.67187 0.00128 0.00000 -0.00678 -0.00678 2.66509 R24 2.03398 0.00008 0.00000 0.00021 0.00021 2.03419 A1 2.04007 -0.00003 0.00000 -0.00025 -0.00079 2.03927 A2 2.13499 0.00033 0.00000 0.00468 0.00493 2.13992 A3 2.10813 -0.00031 0.00000 -0.00443 -0.00418 2.10395 A4 2.10621 -0.00170 0.00000 0.00585 0.00494 2.11114 A5 1.98952 0.00036 0.00000 0.00777 0.00772 1.99724 A6 2.08994 0.00114 0.00000 0.00591 0.00579 2.09573 A7 2.12151 -0.00101 0.00000 -0.00734 -0.00778 2.11374 A8 2.09645 0.00078 0.00000 0.00082 0.00089 2.09734 A9 1.77910 -0.00040 0.00000 0.00479 0.00491 1.78401 A10 2.00019 0.00007 0.00000 -0.00119 -0.00112 1.99907 A11 1.66472 0.00154 0.00000 0.00763 0.00779 1.67252 A12 1.59797 -0.00067 0.00000 0.00816 0.00810 1.60607 A13 2.03686 0.00015 0.00000 0.00298 0.00218 2.03904 A14 2.14256 0.00026 0.00000 -0.00139 -0.00101 2.14155 A15 2.10351 -0.00041 0.00000 -0.00141 -0.00102 2.10249 A16 2.12697 0.00142 0.00000 0.00516 0.00440 2.13137 A17 2.00447 -0.00074 0.00000 -0.00312 -0.00274 2.00173 A18 2.15168 -0.00067 0.00000 -0.00199 -0.00161 2.15006 A19 2.12970 0.00119 0.00000 0.00269 0.00205 2.13175 A20 2.00222 -0.00052 0.00000 -0.00101 -0.00070 2.00152 A21 2.15127 -0.00067 0.00000 -0.00167 -0.00135 2.14991 A22 1.84436 -0.00023 0.00000 -0.00409 -0.00406 1.84030 A23 2.02582 -0.00002 0.00000 -0.00370 -0.00364 2.02218 A24 2.02905 0.00004 0.00000 -0.00547 -0.00556 2.02349 A25 1.91988 0.00007 0.00000 0.00393 0.00382 1.92370 A26 1.91503 0.00012 0.00000 0.00694 0.00697 1.92200 A27 1.72830 0.00006 0.00000 0.00385 0.00389 1.73219 A28 1.58553 0.00197 0.00000 0.02139 0.02128 1.60682 A29 1.76137 -0.00028 0.00000 0.00230 0.00224 1.76362 A30 1.65510 -0.00133 0.00000 0.00115 0.00126 1.65637 A31 2.13878 0.00024 0.00000 0.00374 0.00359 2.14237 A32 1.87399 -0.00063 0.00000 -0.00359 -0.00368 1.87031 A33 2.21517 0.00031 0.00000 -0.00831 -0.00838 2.20679 A34 2.20750 -0.00156 0.00000 -0.01807 -0.01829 2.18921 A35 1.89161 0.00080 0.00000 0.00636 0.00628 1.89789 A36 2.17703 0.00082 0.00000 0.01512 0.01500 2.19203 A37 2.14068 -0.00033 0.00000 -0.00035 -0.00089 2.13979 A38 1.85916 0.00035 0.00000 0.01004 0.00980 1.86896 A39 2.19403 -0.00007 0.00000 0.00973 0.00940 2.20343 A40 1.90045 -0.00049 0.00000 -0.00372 -0.00366 1.89679 A41 2.19042 0.00014 0.00000 -0.00067 -0.00072 2.18971 A42 2.18840 0.00037 0.00000 0.00403 0.00402 2.19242 D1 0.07819 -0.00025 0.00000 -0.07121 -0.07113 0.00706 D2 2.75834 -0.00035 0.00000 -0.02641 -0.02633 2.73201 D3 -3.06366 -0.00002 0.00000 -0.06122 -0.06113 -3.12479 D4 -0.38350 -0.00012 0.00000 -0.01641 -0.01633 -0.39983 D5 -0.05384 0.00005 0.00000 0.05247 0.05254 -0.00130 D6 3.08551 0.00015 0.00000 0.05751 0.05752 -3.14016 D7 3.08801 -0.00018 0.00000 0.04264 0.04276 3.13076 D8 -0.05584 -0.00007 0.00000 0.04768 0.04773 -0.00811 D9 -0.01788 0.00002 0.00000 0.01453 0.01458 -0.00330 D10 2.72363 -0.00041 0.00000 -0.00840 -0.00846 2.71517 D11 -1.83341 -0.00123 0.00000 0.00458 0.00457 -1.82884 D12 -2.67189 0.00038 0.00000 -0.03329 -0.03319 -2.70508 D13 0.06963 -0.00005 0.00000 -0.05622 -0.05624 0.01339 D14 1.79577 -0.00087 0.00000 -0.04325 -0.04321 1.75257 D15 -0.06526 0.00029 0.00000 0.05961 0.05955 -0.00571 D16 3.05198 0.00023 0.00000 0.06850 0.06842 3.12040 D17 -2.82725 0.00052 0.00000 0.08084 0.08085 -2.74641 D18 0.28999 0.00047 0.00000 0.08972 0.08971 0.37970 D19 1.81192 0.00054 0.00000 0.06840 0.06839 1.88031 D20 -1.35403 0.00049 0.00000 0.07728 0.07726 -1.27677 D21 0.64933 -0.00093 0.00000 0.00760 0.00742 0.65675 D22 2.80339 -0.00025 0.00000 0.01693 0.01681 2.82020 D23 -1.22712 -0.00042 0.00000 0.00916 0.00899 -1.21813 D24 -1.51241 -0.00025 0.00000 0.01168 0.01183 -1.50057 D25 0.64166 0.00043 0.00000 0.02102 0.02122 0.66287 D26 2.89433 0.00025 0.00000 0.01325 0.01340 2.90773 D27 2.76557 -0.00036 0.00000 0.01137 0.01135 2.77691 D28 -1.36355 0.00032 0.00000 0.02070 0.02073 -1.34282 D29 0.88912 0.00015 0.00000 0.01293 0.01291 0.90203 D30 0.09100 -0.00025 0.00000 -0.07929 -0.07938 0.01162 D31 -3.06330 -0.00037 0.00000 -0.07431 -0.07435 -3.13765 D32 -3.02683 -0.00020 0.00000 -0.08795 -0.08803 -3.11486 D33 0.10207 -0.00033 0.00000 -0.08298 -0.08301 0.01906 D34 -0.03106 0.00010 0.00000 0.02298 0.02297 -0.00810 D35 3.11297 -0.00002 0.00000 0.01750 0.01756 3.13054 D36 3.12431 0.00023 0.00000 0.01758 0.01752 -3.14136 D37 -0.01483 0.00012 0.00000 0.01211 0.01211 -0.00272 D38 1.03322 0.00060 0.00000 -0.03283 -0.03278 1.00044 D39 -0.77390 -0.00040 0.00000 -0.05034 -0.05034 -0.82424 D40 2.69701 -0.00020 0.00000 -0.02503 -0.02496 2.67205 D41 3.12550 0.00034 0.00000 -0.03776 -0.03773 3.08777 D42 1.31837 -0.00066 0.00000 -0.05526 -0.05529 1.26308 D43 -1.49391 -0.00046 0.00000 -0.02995 -0.02991 -1.52382 D44 -1.15185 0.00053 0.00000 -0.02681 -0.02671 -1.17856 D45 -2.95898 -0.00047 0.00000 -0.04431 -0.04427 -3.00325 D46 0.51193 -0.00027 0.00000 -0.01900 -0.01889 0.49304 D47 0.86520 0.00007 0.00000 -0.02266 -0.02259 0.84261 D48 -2.69623 -0.00004 0.00000 0.02305 0.02305 -2.67317 D49 -1.22557 0.00025 0.00000 -0.01886 -0.01875 -1.24433 D50 1.49618 0.00014 0.00000 0.02686 0.02689 1.52307 D51 3.04802 0.00010 0.00000 -0.02745 -0.02732 3.02070 D52 -0.51341 -0.00001 0.00000 0.01827 0.01832 -0.49509 D53 -1.74113 0.00076 0.00000 -0.00064 -0.00045 -1.74158 D54 1.27734 0.00144 0.00000 0.03042 0.03032 1.30765 D55 2.92932 -0.00083 0.00000 -0.02317 -0.02287 2.90645 D56 -0.33540 -0.00015 0.00000 0.00789 0.00790 -0.32751 D57 0.13570 -0.00059 0.00000 0.00057 0.00073 0.13644 D58 -3.12902 0.00009 0.00000 0.03163 0.03150 -3.09751 D59 -0.01056 0.00024 0.00000 0.00687 0.00679 -0.00377 D60 -3.06122 -0.00008 0.00000 0.01078 0.01070 -3.05052 D61 3.01057 0.00070 0.00000 0.03436 0.03470 3.04528 D62 -0.04008 0.00038 0.00000 0.03828 0.03861 -0.00148 D63 0.35017 -0.00031 0.00000 -0.01709 -0.01706 0.33311 D64 -2.88223 -0.00001 0.00000 -0.02130 -0.02128 -2.90351 D65 3.05539 -0.00051 0.00000 0.02731 0.02754 3.08293 D66 -0.17701 -0.00020 0.00000 0.02310 0.02332 -0.15369 Item Value Threshold Converged? Maximum Force 0.013591 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.218717 0.001800 NO RMS Displacement 0.041337 0.001200 NO Predicted change in Energy=-5.367258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009203 0.290844 0.101179 2 6 0 -1.062429 1.023021 -0.626979 3 6 0 -1.064234 2.418757 -0.689820 4 6 0 0.000047 3.218530 -0.029107 5 6 0 1.062468 2.454996 0.708594 6 6 0 1.068932 1.122887 0.763776 7 1 0 -1.560857 0.438672 -1.405557 8 1 0 -1.574072 2.931067 -1.509870 9 1 0 1.824776 3.077128 1.184067 10 1 0 1.838511 0.549659 1.286749 11 8 0 0.038690 4.431012 -0.083287 12 8 0 0.049495 -0.921152 0.160388 13 6 0 -2.223778 1.813133 1.645806 14 1 0 -1.185382 1.832283 2.002866 15 1 0 -2.852770 1.842102 2.562638 16 6 0 -2.620519 2.934827 0.701229 17 1 0 -2.389420 3.969444 0.895166 18 6 0 -3.669102 2.448132 -0.105142 19 1 0 -4.306843 3.049722 -0.729796 20 6 0 -2.609026 0.620774 0.784623 21 1 0 -2.379875 -0.395402 1.063315 22 6 0 -3.664603 1.038059 -0.052388 23 1 0 -4.300277 0.389473 -0.630307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488184 0.000000 3 C 2.511167 1.397152 0.000000 4 C 2.930597 2.511288 1.486227 0.000000 5 C 2.482312 2.889549 2.545532 1.501973 0.000000 6 C 1.501451 2.546934 2.888359 2.482518 1.333267 7 H 2.181100 1.093653 2.163251 3.472556 3.926453 8 H 3.474624 2.163773 1.093105 2.180170 3.478443 9 H 3.497474 3.979346 3.505893 2.195774 1.092811 10 H 2.195206 3.507403 3.978226 3.497756 2.137011 11 O 4.144380 3.622494 2.373497 1.214307 2.362167 12 O 1.214110 2.374053 3.621911 4.144311 3.567214 13 C 3.112786 2.671809 2.677026 3.118632 3.477034 14 H 2.723871 2.754289 2.758475 2.730537 2.667534 15 H 4.081185 3.748316 3.756311 4.092708 4.375180 16 C 3.777054 2.801212 2.150202 2.735186 3.714119 17 H 4.462724 3.572009 2.583201 2.669776 3.774108 18 C 4.269237 3.016290 2.669840 3.749926 4.801038 19 H 5.189429 3.826789 3.303668 4.366779 5.590363 20 C 2.725999 2.132226 2.791614 3.770643 4.104877 21 H 2.665395 2.569958 3.567055 4.462949 4.483338 22 C 3.752168 2.664900 3.012402 4.264347 4.993195 23 H 4.372232 3.299251 3.820145 5.182450 5.900684 6 7 8 9 10 6 C 0.000000 7 H 3.477060 0.000000 8 H 3.927397 2.494612 0.000000 9 H 2.137054 5.012995 4.339446 0.000000 10 H 1.092860 4.337803 5.013771 2.529591 0.000000 11 O 3.566875 4.499525 2.624113 2.574741 4.492355 12 O 2.362504 2.625745 4.501702 4.492859 2.575374 13 C 3.477981 3.411660 3.410305 4.266342 4.269365 14 H 2.668430 3.701416 3.701043 3.358739 3.361826 15 H 4.374120 4.402866 4.405250 5.030427 5.030549 16 C 4.110850 3.433980 2.446226 4.473705 5.090659 17 H 4.481110 4.294904 2.743577 4.317308 5.451942 18 C 4.996024 3.189624 2.568197 5.678063 5.989605 19 H 5.902745 3.848983 2.844403 6.423424 6.934129 20 C 3.712132 2.434894 3.416619 5.084469 4.476357 21 H 3.780105 2.731629 4.282055 5.454552 4.328723 22 C 4.804131 2.572174 3.174595 5.984974 5.684724 23 H 5.595513 2.847429 3.829560 6.930492 6.433154 11 12 13 14 15 11 O 0.000000 12 O 5.357718 0.000000 13 C 3.868050 3.853641 0.000000 14 H 3.550180 3.535682 1.098237 0.000000 15 H 4.697224 4.672208 1.112228 1.758871 0.000000 16 C 3.150464 4.721235 1.519153 2.229233 2.170905 17 H 2.658220 5.514176 2.289230 2.691499 2.742396 18 C 4.204760 5.024992 2.357542 3.315394 2.854947 19 H 4.605386 5.961371 3.392903 4.323553 3.796418 20 C 4.720336 3.136071 1.520451 2.231284 2.170804 21 H 5.518915 2.644529 2.289386 2.696692 2.734597 22 C 5.022694 4.204558 2.358088 3.316835 2.853755 23 H 5.954821 4.611231 3.394016 4.326415 3.794773 16 17 18 19 20 16 C 0.000000 17 H 1.077706 0.000000 18 C 1.409480 2.225442 0.000000 19 H 2.214660 2.676359 1.076483 0.000000 20 C 2.315584 3.357683 2.292309 3.328038 0.000000 21 H 3.358487 4.368094 3.333629 4.335588 1.078328 22 C 2.292548 3.334212 1.411067 2.217688 1.410304 23 H 3.327672 4.335278 2.216361 2.662117 2.217173 21 22 23 21 H 0.000000 22 C 2.224888 0.000000 23 H 2.678120 1.076446 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139701 -1.464511 -0.256852 2 6 0 0.054078 -0.698438 -0.927109 3 6 0 0.055341 0.698713 -0.928108 4 6 0 1.137020 1.466084 -0.257300 5 6 0 2.213552 0.668283 0.421313 6 6 0 2.216976 -0.664974 0.417369 7 1 0 -0.463897 -1.246631 -1.719109 8 1 0 -0.471448 1.247962 -1.712771 9 1 0 2.988532 1.267060 0.906192 10 1 0 2.996452 -1.262501 0.896664 11 8 0 1.178327 2.679688 -0.258683 12 8 0 1.177425 -2.678027 -0.252239 13 6 0 -1.052471 -0.007180 1.404473 14 1 0 -0.006130 -0.006159 1.738080 15 1 0 -1.660250 -0.017448 2.335898 16 6 0 -1.467073 1.156118 0.519788 17 1 0 -1.228265 2.180618 0.753927 18 6 0 -2.535376 0.707931 -0.283014 19 1 0 -3.185281 1.338002 -0.865637 20 6 0 -1.461146 -1.159378 0.500484 21 1 0 -1.228967 -2.187403 0.728628 22 6 0 -2.534224 -0.703102 -0.292784 23 1 0 -3.185029 -1.324051 -0.884062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1325977 0.9427560 0.6132278 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5393373555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000713 -0.000606 0.007809 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485505974989E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0012 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 -0.000080963 0.000148853 -0.000066805 2 6 0.000108135 0.000841330 -0.000168310 3 6 -0.000003791 -0.000881200 0.000213018 4 6 0.000116650 -0.000139320 -0.000092520 5 6 -0.000079304 -0.000113762 -0.000076187 6 6 -0.000119446 0.000068413 0.000128875 7 1 0.000055671 0.000082034 -0.000022859 8 1 0.000099609 -0.000099477 -0.000114613 9 1 0.000098091 0.000014836 -0.000103872 10 1 0.000041651 -0.000014059 -0.000016274 11 8 -0.000188484 0.000058247 0.000208237 12 8 -0.000021750 -0.000050474 0.000077571 13 6 0.000075358 -0.000049399 -0.000010080 14 1 0.000058062 -0.000055145 -0.000039036 15 1 -0.000000402 0.000034700 -0.000005079 16 6 -0.000281256 -0.000399422 -0.000366939 17 1 -0.000040251 0.000023722 0.000043740 18 6 0.000211999 0.000605108 0.000417829 19 1 -0.000109957 -0.000212302 -0.000138946 20 6 -0.000383807 0.000088260 0.000061378 21 1 0.000076055 0.000080058 -0.000066382 22 6 0.000328411 -0.000032552 0.000158125 23 1 0.000039719 0.000001552 -0.000020871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881200 RMS 0.000216389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942697 RMS 0.000118100 Search for a saddle point. Step number 25 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 15 16 17 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11173 0.00155 0.00183 0.00594 0.01003 Eigenvalues --- 0.01090 0.01746 0.01941 0.02096 0.02239 Eigenvalues --- 0.02406 0.02728 0.02846 0.03283 0.03430 Eigenvalues --- 0.03658 0.03896 0.04051 0.04561 0.05566 Eigenvalues --- 0.05800 0.05996 0.06269 0.07744 0.08397 Eigenvalues --- 0.09040 0.09223 0.09891 0.10340 0.10468 Eigenvalues --- 0.11440 0.13301 0.14418 0.14666 0.15701 Eigenvalues --- 0.16783 0.17474 0.18435 0.21534 0.22557 Eigenvalues --- 0.24550 0.25561 0.25966 0.26088 0.26218 Eigenvalues --- 0.26365 0.26653 0.27379 0.27594 0.28692 Eigenvalues --- 0.32281 0.32749 0.34959 0.36004 0.37294 Eigenvalues --- 0.37594 0.39354 0.45489 0.60874 0.66707 Eigenvalues --- 0.69557 0.82386 0.83809 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D12 1 0.51259 -0.23459 -0.19099 0.19058 -0.17625 D46 D54 D53 D50 D63 1 -0.17377 0.17100 0.17017 0.16995 -0.16027 RFO step: Lambda0=1.918006243D-06 Lambda=-6.40138817D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01958936 RMS(Int)= 0.00024390 Iteration 2 RMS(Cart)= 0.00034880 RMS(Int)= 0.00005699 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81226 -0.00009 0.00000 -0.00166 -0.00164 2.81062 R2 2.83733 -0.00007 0.00000 0.00011 0.00013 2.83747 R3 2.29434 0.00005 0.00000 0.00029 0.00029 2.29462 R4 2.64023 -0.00094 0.00000 -0.00213 -0.00213 2.63810 R5 2.06671 -0.00005 0.00000 -0.00058 -0.00058 2.06612 R6 2.80856 -0.00007 0.00000 0.00205 0.00202 2.81058 R7 2.06567 -0.00001 0.00000 0.00033 0.00033 2.06600 R8 4.06329 0.00006 0.00000 -0.02159 -0.02159 4.04170 R9 2.83832 -0.00008 0.00000 -0.00064 -0.00066 2.83766 R10 2.29471 0.00004 0.00000 -0.00002 -0.00002 2.29469 R11 2.51951 -0.00014 0.00000 -0.00032 -0.00031 2.51920 R12 2.06511 0.00003 0.00000 0.00022 0.00022 2.06533 R13 2.06521 0.00003 0.00000 0.00017 0.00017 2.06538 R14 2.07537 0.00004 0.00000 0.00033 0.00033 2.07569 R15 2.10181 0.00000 0.00000 -0.00035 -0.00035 2.10146 R16 2.87078 0.00002 0.00000 0.00153 0.00153 2.87232 R17 2.87324 -0.00022 0.00000 -0.00085 -0.00085 2.87239 R18 2.03657 0.00002 0.00000 0.00154 0.00154 2.03811 R19 2.66353 -0.00039 0.00000 -0.00081 -0.00081 2.66272 R20 2.03426 0.00003 0.00000 0.00010 0.00010 2.03436 R21 2.66653 0.00003 0.00000 0.00003 0.00003 2.66656 R22 2.03775 -0.00008 0.00000 -0.00025 -0.00025 2.03750 R23 2.66509 -0.00032 0.00000 -0.00072 -0.00073 2.66436 R24 2.03419 -0.00001 0.00000 0.00003 0.00003 2.03422 A1 2.03927 -0.00001 0.00000 -0.00083 -0.00101 2.03827 A2 2.13992 0.00003 0.00000 0.00165 0.00173 2.14165 A3 2.10395 -0.00002 0.00000 -0.00083 -0.00074 2.10321 A4 2.11114 0.00011 0.00000 0.00221 0.00198 2.11312 A5 1.99724 0.00001 0.00000 0.00076 0.00087 1.99810 A6 2.09573 -0.00010 0.00000 -0.00053 -0.00044 2.09530 A7 2.11374 0.00008 0.00000 -0.00121 -0.00136 2.11238 A8 2.09734 -0.00011 0.00000 -0.00216 -0.00212 2.09522 A9 1.78401 0.00012 0.00000 0.00233 0.00235 1.78636 A10 1.99907 0.00003 0.00000 0.00039 0.00044 1.99951 A11 1.67252 -0.00020 0.00000 -0.00038 -0.00033 1.67218 A12 1.60607 0.00009 0.00000 0.00559 0.00558 1.61165 A13 2.03904 -0.00002 0.00000 -0.00015 -0.00043 2.03861 A14 2.14155 -0.00004 0.00000 0.00015 0.00028 2.14183 A15 2.10249 0.00006 0.00000 0.00009 0.00023 2.10272 A16 2.13137 -0.00006 0.00000 0.00037 0.00013 2.13150 A17 2.00173 0.00003 0.00000 -0.00018 -0.00007 2.00166 A18 2.15006 0.00003 0.00000 -0.00016 -0.00005 2.15002 A19 2.13175 -0.00010 0.00000 0.00012 -0.00007 2.13168 A20 2.00152 0.00005 0.00000 -0.00008 0.00001 2.00153 A21 2.14991 0.00005 0.00000 -0.00005 0.00004 2.14996 A22 1.84030 0.00001 0.00000 0.00076 0.00076 1.84106 A23 2.02218 0.00004 0.00000 0.00074 0.00074 2.02291 A24 2.02349 -0.00001 0.00000 -0.00138 -0.00139 2.02210 A25 1.92370 -0.00002 0.00000 -0.00019 -0.00019 1.92351 A26 1.92200 0.00003 0.00000 0.00211 0.00211 1.92411 A27 1.73219 -0.00005 0.00000 -0.00199 -0.00198 1.73021 A28 1.60682 -0.00008 0.00000 0.00229 0.00228 1.60909 A29 1.76362 0.00000 0.00000 -0.00027 -0.00026 1.76335 A30 1.65637 0.00010 0.00000 0.00756 0.00756 1.66392 A31 2.14237 -0.00006 0.00000 -0.00211 -0.00211 2.14025 A32 1.87031 0.00009 0.00000 0.00105 0.00103 1.87134 A33 2.20679 -0.00004 0.00000 -0.00235 -0.00237 2.20441 A34 2.18921 0.00034 0.00000 0.00668 0.00666 2.19587 A35 1.89789 -0.00014 0.00000 -0.00182 -0.00182 1.89607 A36 2.19203 -0.00021 0.00000 -0.00539 -0.00540 2.18663 A37 2.13979 0.00000 0.00000 0.00045 0.00043 2.14022 A38 1.86896 -0.00002 0.00000 0.00103 0.00102 1.86998 A39 2.20343 0.00004 0.00000 0.00191 0.00190 2.20533 A40 1.89679 0.00012 0.00000 0.00076 0.00076 1.89755 A41 2.18971 -0.00005 0.00000 -0.00018 -0.00018 2.18952 A42 2.19242 -0.00007 0.00000 -0.00063 -0.00063 2.19179 D1 0.00706 -0.00004 0.00000 -0.03676 -0.03676 -0.02970 D2 2.73201 -0.00002 0.00000 -0.03084 -0.03084 2.70118 D3 -3.12479 -0.00005 0.00000 -0.03488 -0.03488 3.12352 D4 -0.39983 -0.00003 0.00000 -0.02895 -0.02896 -0.42879 D5 -0.00130 0.00000 0.00000 0.02841 0.02840 0.02710 D6 -3.14016 0.00004 0.00000 0.03246 0.03245 -3.10771 D7 3.13076 0.00001 0.00000 0.02658 0.02658 -3.12585 D8 -0.00811 0.00005 0.00000 0.03063 0.03063 0.02252 D9 -0.00330 0.00003 0.00000 0.00434 0.00435 0.00105 D10 2.71517 0.00001 0.00000 -0.00380 -0.00380 2.71137 D11 -1.82884 0.00016 0.00000 0.00368 0.00368 -1.82516 D12 -2.70508 -0.00002 0.00000 -0.00227 -0.00225 -2.70733 D13 0.01339 -0.00004 0.00000 -0.01040 -0.01040 0.00299 D14 1.75257 0.00011 0.00000 -0.00292 -0.00292 1.74965 D15 -0.00571 0.00002 0.00000 0.03591 0.03591 0.03021 D16 3.12040 0.00007 0.00000 0.04258 0.04257 -3.12021 D17 -2.74641 0.00007 0.00000 0.04418 0.04420 -2.70221 D18 0.37970 0.00012 0.00000 0.05084 0.05086 0.43056 D19 1.88031 0.00006 0.00000 0.03810 0.03811 1.91842 D20 -1.27677 0.00011 0.00000 0.04476 0.04477 -1.23200 D21 0.65675 0.00013 0.00000 0.00507 0.00501 0.66176 D22 2.82020 0.00005 0.00000 0.00344 0.00337 2.82357 D23 -1.21813 0.00004 0.00000 0.00330 0.00323 -1.21491 D24 -1.50057 0.00009 0.00000 0.00586 0.00593 -1.49464 D25 0.66287 0.00000 0.00000 0.00423 0.00429 0.66716 D26 2.90773 0.00000 0.00000 0.00408 0.00414 2.91187 D27 2.77691 0.00007 0.00000 0.00478 0.00479 2.78170 D28 -1.34282 -0.00002 0.00000 0.00315 0.00315 -1.33968 D29 0.90203 -0.00002 0.00000 0.00300 0.00300 0.90503 D30 0.01162 -0.00006 0.00000 -0.04514 -0.04513 -0.03351 D31 -3.13765 -0.00007 0.00000 -0.04114 -0.04114 3.10439 D32 -3.11486 -0.00012 0.00000 -0.05164 -0.05163 3.11670 D33 0.01906 -0.00012 0.00000 -0.04765 -0.04764 -0.02858 D34 -0.00810 0.00005 0.00000 0.01281 0.01280 0.00471 D35 3.13054 0.00001 0.00000 0.00841 0.00840 3.13894 D36 -3.14136 0.00006 0.00000 0.00847 0.00848 -3.13288 D37 -0.00272 0.00001 0.00000 0.00408 0.00408 0.00135 D38 1.00044 -0.00009 0.00000 -0.00845 -0.00845 0.99200 D39 -0.82424 -0.00003 0.00000 -0.00923 -0.00923 -0.83347 D40 2.67205 0.00000 0.00000 0.00027 0.00027 2.67231 D41 3.08777 -0.00006 0.00000 -0.00707 -0.00708 3.08069 D42 1.26308 0.00000 0.00000 -0.00786 -0.00786 1.25523 D43 -1.52382 0.00003 0.00000 0.00164 0.00164 -1.52218 D44 -1.17856 -0.00006 0.00000 -0.00574 -0.00573 -1.18430 D45 -3.00325 0.00001 0.00000 -0.00652 -0.00651 -3.00976 D46 0.49304 0.00003 0.00000 0.00298 0.00298 0.49602 D47 0.84261 -0.00003 0.00000 -0.00754 -0.00754 0.83508 D48 -2.67317 0.00004 0.00000 0.00140 0.00139 -2.67178 D49 -1.24433 -0.00005 0.00000 -0.00919 -0.00919 -1.25351 D50 1.52307 0.00002 0.00000 -0.00025 -0.00025 1.52282 D51 3.02070 -0.00002 0.00000 -0.00877 -0.00876 3.01194 D52 -0.49509 0.00005 0.00000 0.00017 0.00017 -0.49492 D53 -1.74158 0.00000 0.00000 0.00652 0.00654 -1.73504 D54 1.30765 -0.00007 0.00000 0.00002 0.00002 1.30767 D55 2.90645 0.00004 0.00000 0.00162 0.00164 2.90809 D56 -0.32751 -0.00003 0.00000 -0.00488 -0.00488 -0.33239 D57 0.13644 0.00007 0.00000 0.01147 0.01148 0.14792 D58 -3.09751 0.00000 0.00000 0.00496 0.00495 -3.09256 D59 -0.00377 0.00004 0.00000 0.00474 0.00473 0.00096 D60 -3.05052 0.00005 0.00000 0.00541 0.00540 -3.04512 D61 3.04528 0.00001 0.00000 -0.00099 -0.00096 3.04432 D62 -0.00148 0.00002 0.00000 -0.00031 -0.00029 -0.00176 D63 0.33311 -0.00003 0.00000 -0.00241 -0.00241 0.33069 D64 -2.90351 -0.00003 0.00000 -0.00306 -0.00305 -2.90656 D65 3.08293 0.00004 0.00000 0.00653 0.00653 3.08946 D66 -0.15369 0.00003 0.00000 0.00588 0.00589 -0.14780 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.116071 0.001800 NO RMS Displacement 0.019582 0.001200 NO Predicted change in Energy=-3.196854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002778 0.292232 0.114957 2 6 0 -1.060244 1.026634 -0.621751 3 6 0 -1.064123 2.421420 -0.680372 4 6 0 -0.004169 3.219963 -0.008898 5 6 0 1.079487 2.452850 0.692607 6 6 0 1.081126 1.121039 0.751209 7 1 0 -1.554113 0.444359 -1.404343 8 1 0 -1.563435 2.933177 -1.507447 9 1 0 1.859375 3.072422 1.142493 10 1 0 1.861885 0.545379 1.254773 11 8 0 0.010284 4.434104 -0.021865 12 8 0 0.024850 -0.918813 0.200494 13 6 0 -2.230519 1.814697 1.644495 14 1 0 -1.192596 1.832098 2.003543 15 1 0 -2.861778 1.850218 2.559313 16 6 0 -2.622590 2.932667 0.692279 17 1 0 -2.394729 3.968763 0.886680 18 6 0 -3.671393 2.446024 -0.113084 19 1 0 -4.308370 3.040789 -0.745099 20 6 0 -2.615141 0.620676 0.786133 21 1 0 -2.382436 -0.394577 1.064739 22 6 0 -3.666442 1.036086 -0.056525 23 1 0 -4.298771 0.385760 -0.636189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487314 0.000000 3 C 2.510830 1.396022 0.000000 4 C 2.930358 2.510294 1.487297 0.000000 5 C 2.482187 2.887920 2.545805 1.501627 0.000000 6 C 1.501523 2.545466 2.888340 2.482158 1.333101 7 H 2.180671 1.093344 2.161711 3.471825 3.920088 8 H 3.472724 2.161611 1.093280 2.181560 3.472174 9 H 3.497462 3.977685 3.506206 2.195510 1.092928 10 H 2.195345 3.505964 3.978170 3.497488 2.136966 11 O 4.144138 3.621705 2.374633 1.214297 2.361998 12 O 1.214262 2.374506 3.622007 4.144171 3.566868 13 C 3.105641 2.669542 2.670879 3.108877 3.502781 14 H 2.714197 2.749265 2.750855 2.718170 2.695598 15 H 4.075277 3.747397 3.748785 4.078951 4.402423 16 C 3.767991 2.792948 2.138776 2.725860 3.733041 17 H 4.456509 3.565436 2.573020 2.660364 3.795501 18 C 4.265015 3.015212 2.668384 3.749449 4.818718 19 H 5.184618 3.823919 3.303475 4.370382 5.607288 20 C 2.722472 2.136502 2.792663 3.769024 4.125032 21 H 2.657639 2.571436 3.565557 4.457999 4.497915 22 C 3.747786 2.666803 3.013370 4.264250 5.009218 23 H 4.367641 3.301360 3.822147 5.183609 5.913055 6 7 8 9 10 6 C 0.000000 7 H 3.471136 0.000000 8 H 3.921616 2.490970 0.000000 9 H 2.136977 5.004497 4.330958 0.000000 10 H 1.092952 4.330144 5.006421 2.529537 0.000000 11 O 3.566616 4.502960 2.633691 2.574693 4.492262 12 O 2.362202 2.631893 4.503059 4.492527 2.574890 13 C 3.499445 3.410391 3.410386 4.308261 4.302420 14 H 2.691423 3.697324 3.698236 3.405046 3.397963 15 H 4.398572 4.404203 4.404206 5.078429 5.071235 16 C 4.123467 3.424785 2.441435 4.506687 5.111365 17 H 4.495492 4.286822 2.737760 4.355027 5.474834 18 C 5.008894 3.186987 2.573917 5.705983 6.008381 19 H 5.913632 3.842133 2.850863 6.450200 6.949720 20 C 3.730143 2.440298 3.422609 5.114620 4.502116 21 H 3.793633 2.736111 4.284957 5.478968 4.351309 22 C 4.816539 2.574624 3.182258 6.009905 5.702867 23 H 5.604355 2.850726 3.838031 6.950152 6.446308 11 12 13 14 15 11 O 0.000000 12 O 5.357553 0.000000 13 C 3.828740 3.826735 0.000000 14 H 3.509934 3.507231 1.098409 0.000000 15 H 4.646255 4.643725 1.112044 1.759368 0.000000 16 C 3.113894 4.699435 1.519965 2.230594 2.171341 17 H 2.612677 5.496690 2.289377 2.694039 2.739355 18 C 4.185156 5.008260 2.358765 3.316843 2.855200 19 H 4.595124 5.945535 3.395722 4.327126 3.798582 20 C 4.699782 3.111679 1.520001 2.230082 2.171813 21 H 5.497452 2.610895 2.289123 2.693539 2.739092 22 C 5.006600 4.184892 2.358300 3.316237 2.855329 23 H 5.944277 4.592999 3.394266 4.325321 3.797475 16 17 18 19 20 16 C 0.000000 17 H 1.078520 0.000000 18 C 1.409050 2.224440 0.000000 19 H 2.218018 2.680645 1.076536 0.000000 20 C 2.313908 3.356840 2.292630 3.326957 0.000000 21 H 3.356629 4.366989 3.334320 4.334337 1.078198 22 C 2.290711 3.332789 1.411081 2.214733 1.409919 23 H 3.325830 4.333868 2.216287 2.657279 2.216482 21 22 23 21 H 0.000000 22 C 2.225466 0.000000 23 H 2.678511 1.076463 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135085 -1.465268 -0.252505 2 6 0 0.055130 -0.697551 -0.928085 3 6 0 0.055419 0.698471 -0.928389 4 6 0 1.136864 1.465089 -0.253983 5 6 0 2.236335 0.666099 0.384502 6 6 0 2.234067 -0.666997 0.387474 7 1 0 -0.462631 -1.245142 -1.720215 8 1 0 -0.464473 1.245828 -1.719195 9 1 0 3.030945 1.263998 0.837936 10 1 0 3.026073 -1.265526 0.844677 11 8 0 1.155992 2.678663 -0.216730 12 8 0 1.154490 -2.678889 -0.218166 13 6 0 -1.048667 -0.001361 1.400736 14 1 0 -0.001137 -0.002081 1.731166 15 1 0 -1.654201 -0.002202 2.333458 16 6 0 -1.462308 1.156585 0.507229 17 1 0 -1.224853 2.182967 0.738227 18 6 0 -2.535019 0.707153 -0.288210 19 1 0 -3.186777 1.329708 -0.876908 20 6 0 -1.461860 -1.157321 0.504393 21 1 0 -1.225748 -2.184019 0.733856 22 6 0 -2.534357 -0.703925 -0.290625 23 1 0 -3.185187 -1.327570 -0.879064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1371342 0.9448810 0.6129714 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7249756462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000434 -0.001019 0.000299 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485321686397E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0012 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 0.000101574 -0.000013066 -0.000038879 2 6 -0.000231293 -0.001038272 0.000134865 3 6 -0.000048004 0.000932369 0.000183920 4 6 -0.000131643 0.000076146 0.000012202 5 6 -0.000034222 0.000024865 0.000018383 6 6 0.000121960 -0.000075705 -0.000062640 7 1 -0.000040366 -0.000081956 -0.000026635 8 1 0.000055272 0.000121559 -0.000006560 9 1 -0.000033569 0.000009089 0.000038690 10 1 -0.000005172 0.000003310 -0.000001750 11 8 0.000047754 0.000017617 -0.000096355 12 8 0.000029399 -0.000040666 -0.000006053 13 6 -0.000135997 0.000004384 -0.000024309 14 1 -0.000033605 0.000057844 0.000012083 15 1 -0.000000243 -0.000020452 -0.000002914 16 6 0.000612466 0.000782027 0.000248996 17 1 -0.000039908 -0.000045135 0.000056214 18 6 -0.000286849 -0.000846117 -0.000569476 19 1 0.000076209 0.000234367 0.000203049 20 6 0.000191836 0.000003799 -0.000133137 21 1 -0.000084707 -0.000078836 0.000027170 22 6 -0.000091707 -0.000018804 0.000006457 23 1 -0.000039184 -0.000008366 0.000026681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038272 RMS 0.000256652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115656 RMS 0.000130963 Search for a saddle point. Step number 26 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 14 16 17 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11093 0.00174 0.00196 0.00641 0.00985 Eigenvalues --- 0.01077 0.01754 0.01941 0.02059 0.02240 Eigenvalues --- 0.02407 0.02704 0.02833 0.03298 0.03433 Eigenvalues --- 0.03654 0.03898 0.04045 0.04568 0.05569 Eigenvalues --- 0.05792 0.05990 0.06255 0.07730 0.08370 Eigenvalues --- 0.09029 0.09221 0.09924 0.10342 0.10465 Eigenvalues --- 0.11381 0.13273 0.14351 0.14671 0.15711 Eigenvalues --- 0.16776 0.17452 0.18457 0.21546 0.22579 Eigenvalues --- 0.24554 0.25572 0.25948 0.26088 0.26218 Eigenvalues --- 0.26364 0.26654 0.27379 0.27591 0.28703 Eigenvalues --- 0.32267 0.32734 0.34993 0.36002 0.37301 Eigenvalues --- 0.37562 0.39354 0.45559 0.61066 0.66684 Eigenvalues --- 0.69608 0.82377 0.83804 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D12 1 0.50042 -0.23396 -0.19195 0.19127 -0.17834 D46 D54 D53 D50 D63 1 -0.17396 0.17348 0.17241 0.17107 -0.16211 RFO step: Lambda0=3.195566591D-06 Lambda=-1.42866022D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340880 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81062 0.00010 0.00000 -0.00003 -0.00003 2.81058 R2 2.83747 0.00007 0.00000 0.00017 0.00017 2.83763 R3 2.29462 0.00004 0.00000 0.00005 0.00005 2.29468 R4 2.63810 0.00112 0.00000 0.00103 0.00103 2.63913 R5 2.06612 0.00008 0.00000 0.00002 0.00002 2.06614 R6 2.81058 -0.00010 0.00000 -0.00037 -0.00037 2.81021 R7 2.06600 0.00004 0.00000 0.00005 0.00005 2.06605 R8 4.04170 -0.00020 0.00000 0.00315 0.00315 4.04485 R9 2.83766 0.00005 0.00000 -0.00001 -0.00001 2.83766 R10 2.29469 0.00002 0.00000 0.00001 0.00001 2.29469 R11 2.51920 0.00013 0.00000 0.00008 0.00008 2.51927 R12 2.06533 0.00000 0.00000 0.00002 0.00002 2.06536 R13 2.06538 -0.00001 0.00000 -0.00006 -0.00006 2.06532 R14 2.07569 -0.00003 0.00000 -0.00004 -0.00004 2.07566 R15 2.10146 0.00000 0.00000 0.00012 0.00012 2.10157 R16 2.87232 -0.00005 0.00000 -0.00004 -0.00004 2.87228 R17 2.87239 0.00019 0.00000 -0.00015 -0.00015 2.87224 R18 2.03811 -0.00004 0.00000 -0.00078 -0.00078 2.03733 R19 2.66272 0.00054 0.00000 0.00111 0.00111 2.66383 R20 2.03436 -0.00003 0.00000 -0.00013 -0.00013 2.03423 R21 2.66656 -0.00005 0.00000 -0.00007 -0.00007 2.66649 R22 2.03750 0.00006 0.00000 0.00004 0.00004 2.03754 R23 2.66436 0.00007 0.00000 -0.00080 -0.00080 2.66356 R24 2.03422 0.00001 0.00000 0.00005 0.00005 2.03427 A1 2.03827 0.00001 0.00000 0.00034 0.00033 2.03860 A2 2.14165 0.00002 0.00000 -0.00011 -0.00011 2.14155 A3 2.10321 -0.00003 0.00000 -0.00022 -0.00022 2.10299 A4 2.11312 -0.00018 0.00000 -0.00054 -0.00055 2.11257 A5 1.99810 0.00002 0.00000 0.00013 0.00013 1.99824 A6 2.09530 0.00012 0.00000 0.00062 0.00063 2.09592 A7 2.11238 0.00000 0.00000 0.00044 0.00044 2.11282 A8 2.09522 0.00006 0.00000 0.00110 0.00110 2.09632 A9 1.78636 0.00000 0.00000 0.00089 0.00089 1.78725 A10 1.99951 -0.00007 0.00000 -0.00135 -0.00135 1.99817 A11 1.67218 0.00007 0.00000 -0.00020 -0.00020 1.67199 A12 1.61165 -0.00006 0.00000 -0.00137 -0.00137 1.61027 A13 2.03861 -0.00003 0.00000 -0.00010 -0.00011 2.03849 A14 2.14183 0.00000 0.00000 -0.00021 -0.00021 2.14162 A15 2.10272 0.00003 0.00000 0.00030 0.00030 2.10302 A16 2.13150 0.00012 0.00000 0.00028 0.00028 2.13178 A17 2.00166 -0.00007 0.00000 -0.00024 -0.00024 2.00142 A18 2.15002 -0.00005 0.00000 -0.00005 -0.00004 2.14997 A19 2.13168 0.00008 0.00000 -0.00010 -0.00011 2.13157 A20 2.00153 -0.00004 0.00000 0.00004 0.00005 2.00157 A21 2.14996 -0.00004 0.00000 0.00007 0.00007 2.15003 A22 1.84106 0.00001 0.00000 -0.00019 -0.00019 1.84087 A23 2.02291 -0.00007 0.00000 -0.00072 -0.00072 2.02219 A24 2.02210 0.00001 0.00000 0.00033 0.00033 2.02244 A25 1.92351 0.00001 0.00000 -0.00003 -0.00003 1.92348 A26 1.92411 -0.00003 0.00000 -0.00085 -0.00085 1.92326 A27 1.73021 0.00008 0.00000 0.00145 0.00144 1.73165 A28 1.60909 0.00002 0.00000 -0.00079 -0.00079 1.60830 A29 1.76335 0.00008 0.00000 0.00122 0.00122 1.76457 A30 1.66392 -0.00013 0.00000 -0.00201 -0.00201 1.66191 A31 2.14025 0.00006 0.00000 0.00057 0.00057 2.14082 A32 1.87134 -0.00017 0.00000 -0.00137 -0.00137 1.86997 A33 2.20441 0.00011 0.00000 0.00126 0.00126 2.20567 A34 2.19587 -0.00034 0.00000 -0.00441 -0.00441 2.19146 A35 1.89607 0.00010 0.00000 0.00135 0.00135 1.89742 A36 2.18663 0.00025 0.00000 0.00351 0.00351 2.19014 A37 2.14022 0.00002 0.00000 0.00039 0.00039 2.14061 A38 1.86998 0.00005 0.00000 0.00014 0.00014 1.87012 A39 2.20533 -0.00009 0.00000 -0.00042 -0.00042 2.20491 A40 1.89755 -0.00006 0.00000 -0.00035 -0.00035 1.89719 A41 2.18952 0.00003 0.00000 -0.00009 -0.00009 2.18944 A42 2.19179 0.00003 0.00000 0.00049 0.00049 2.19227 D1 -0.02970 0.00005 0.00000 0.00589 0.00589 -0.02382 D2 2.70118 -0.00001 0.00000 0.00659 0.00659 2.70776 D3 3.12352 0.00005 0.00000 0.00511 0.00511 3.12862 D4 -0.42879 -0.00001 0.00000 0.00581 0.00581 -0.42298 D5 0.02710 0.00001 0.00000 -0.00184 -0.00184 0.02526 D6 -3.10771 -0.00001 0.00000 -0.00377 -0.00377 -3.11148 D7 -3.12585 0.00001 0.00000 -0.00108 -0.00108 -3.12693 D8 0.02252 -0.00001 0.00000 -0.00301 -0.00301 0.01951 D9 0.00105 -0.00006 0.00000 -0.00233 -0.00233 -0.00128 D10 2.71137 -0.00009 0.00000 -0.00213 -0.00213 2.70924 D11 -1.82516 -0.00014 0.00000 -0.00286 -0.00286 -1.82802 D12 -2.70733 0.00003 0.00000 -0.00293 -0.00293 -2.71026 D13 0.00299 -0.00001 0.00000 -0.00273 -0.00273 0.00026 D14 1.74965 -0.00006 0.00000 -0.00347 -0.00347 1.74618 D15 0.03021 0.00001 0.00000 -0.00493 -0.00493 0.02527 D16 -3.12021 -0.00004 0.00000 -0.00748 -0.00748 -3.12769 D17 -2.70221 0.00002 0.00000 -0.00566 -0.00566 -2.70787 D18 0.43056 -0.00003 0.00000 -0.00821 -0.00821 0.42235 D19 1.91842 0.00006 0.00000 -0.00386 -0.00385 1.91457 D20 -1.23200 0.00001 0.00000 -0.00640 -0.00640 -1.23840 D21 0.66176 -0.00010 0.00000 0.00049 0.00049 0.66226 D22 2.82357 -0.00002 0.00000 0.00109 0.00109 2.82466 D23 -1.21491 0.00007 0.00000 0.00210 0.00210 -1.21281 D24 -1.49464 -0.00012 0.00000 -0.00015 -0.00014 -1.49479 D25 0.66716 -0.00004 0.00000 0.00045 0.00045 0.66761 D26 2.91187 0.00006 0.00000 0.00146 0.00146 2.91334 D27 2.78170 -0.00005 0.00000 0.00141 0.00141 2.78311 D28 -1.33968 0.00003 0.00000 0.00201 0.00201 -1.33767 D29 0.90503 0.00012 0.00000 0.00302 0.00302 0.90805 D30 -0.03351 0.00004 0.00000 0.00910 0.00910 -0.02441 D31 3.10439 0.00001 0.00000 0.00738 0.00738 3.11177 D32 3.11670 0.00009 0.00000 0.01159 0.01159 3.12829 D33 -0.02858 0.00006 0.00000 0.00987 0.00987 -0.01872 D34 0.00471 -0.00005 0.00000 -0.00568 -0.00569 -0.00098 D35 3.13894 -0.00002 0.00000 -0.00359 -0.00359 3.13535 D36 -3.13288 -0.00002 0.00000 -0.00382 -0.00382 -3.13670 D37 0.00135 0.00000 0.00000 -0.00172 -0.00172 -0.00037 D38 0.99200 0.00012 0.00000 0.00099 0.00099 0.99298 D39 -0.83347 -0.00001 0.00000 -0.00007 -0.00007 -0.83353 D40 2.67231 -0.00002 0.00000 -0.00147 -0.00147 2.67084 D41 3.08069 0.00009 0.00000 0.00021 0.00021 3.08090 D42 1.25523 -0.00004 0.00000 -0.00084 -0.00084 1.25438 D43 -1.52218 -0.00005 0.00000 -0.00225 -0.00225 -1.52442 D44 -1.18430 0.00009 0.00000 -0.00006 -0.00005 -1.18435 D45 -3.00976 -0.00004 0.00000 -0.00111 -0.00111 -3.01087 D46 0.49602 -0.00005 0.00000 -0.00251 -0.00251 0.49351 D47 0.83508 0.00004 0.00000 0.00054 0.00054 0.83561 D48 -2.67178 -0.00004 0.00000 0.00073 0.00073 -2.67105 D49 -1.25351 0.00004 0.00000 0.00121 0.00121 -1.25231 D50 1.52282 -0.00003 0.00000 0.00140 0.00140 1.52422 D51 3.01194 0.00001 0.00000 0.00084 0.00084 3.01277 D52 -0.49492 -0.00006 0.00000 0.00103 0.00103 -0.49389 D53 -1.73504 -0.00009 0.00000 -0.00413 -0.00412 -1.73916 D54 1.30767 0.00000 0.00000 0.00100 0.00100 1.30867 D55 2.90809 -0.00005 0.00000 -0.00250 -0.00249 2.90560 D56 -0.33239 0.00004 0.00000 0.00263 0.00263 -0.32976 D57 0.14792 -0.00005 0.00000 -0.00376 -0.00375 0.14417 D58 -3.09256 0.00004 0.00000 0.00137 0.00137 -3.09119 D59 0.00096 -0.00004 0.00000 -0.00147 -0.00147 -0.00051 D60 -3.04512 -0.00005 0.00000 -0.00202 -0.00203 -3.04715 D61 3.04432 0.00001 0.00000 0.00307 0.00309 3.04741 D62 -0.00176 0.00000 0.00000 0.00252 0.00253 0.00077 D63 0.33069 0.00002 0.00000 -0.00010 -0.00010 0.33060 D64 -2.90656 0.00003 0.00000 0.00042 0.00042 -2.90614 D65 3.08946 -0.00003 0.00000 0.00033 0.00033 3.08979 D66 -0.14780 -0.00001 0.00000 0.00085 0.00086 -0.14694 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.018091 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-5.553395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005038 0.291333 0.110631 2 6 0 -1.060143 1.025683 -0.622969 3 6 0 -1.063735 2.421038 -0.680993 4 6 0 -0.003703 3.219487 -0.009967 5 6 0 1.076754 2.452301 0.696369 6 6 0 1.081090 1.120277 0.750785 7 1 0 -1.556701 0.443335 -1.403820 8 1 0 -1.563183 2.934354 -1.507058 9 1 0 1.853053 3.072153 1.152067 10 1 0 1.861417 0.544668 1.255006 11 8 0 0.014523 4.433497 -0.029242 12 8 0 0.030246 -0.920000 0.191505 13 6 0 -2.230722 1.816233 1.644527 14 1 0 -1.192761 1.834662 2.003355 15 1 0 -2.861690 1.851771 2.559620 16 6 0 -2.623091 2.934243 0.692515 17 1 0 -2.396137 3.970160 0.886637 18 6 0 -3.670555 2.444765 -0.113905 19 1 0 -4.307394 3.042031 -0.743582 20 6 0 -2.615395 0.620974 0.788055 21 1 0 -2.383006 -0.394026 1.067922 22 6 0 -3.666103 1.034945 -0.055341 23 1 0 -4.298869 0.384083 -0.633974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487296 0.000000 3 C 2.510895 1.396566 0.000000 4 C 2.930649 2.510898 1.487099 0.000000 5 C 2.482227 2.888290 2.545545 1.501623 0.000000 6 C 1.501611 2.545786 2.888295 2.482378 1.333142 7 H 2.180756 1.093357 2.162592 3.472989 3.921967 8 H 3.473010 2.162797 1.093309 2.180495 3.472280 9 H 3.497529 3.978128 3.505954 2.195353 1.092940 10 H 2.195431 3.506234 3.978112 3.497640 2.137015 11 O 4.144536 3.622239 2.374323 1.214300 2.362199 12 O 1.214291 2.374447 3.622235 4.144526 3.566859 13 C 3.110753 2.671472 2.671272 3.109033 3.498998 14 H 2.720108 2.751292 2.750674 2.717547 2.690797 15 H 4.080520 3.749248 3.749437 4.079401 4.398145 16 C 3.772350 2.795694 2.140442 2.726910 3.731103 17 H 4.461121 3.568436 2.575372 2.662921 3.794874 18 C 4.265873 3.014497 2.667894 3.749240 4.815967 19 H 5.185855 3.824245 3.303160 4.369375 5.604488 20 C 2.726579 2.138594 2.793918 3.769621 4.122393 21 H 2.662495 2.573840 3.567039 4.458744 4.495506 22 C 3.749371 2.667080 3.014135 4.264675 5.006861 23 H 4.368828 3.301684 3.823282 5.184337 5.911401 6 7 8 9 10 6 C 0.000000 7 H 3.472538 0.000000 8 H 3.921851 2.493166 0.000000 9 H 2.137000 5.006962 4.331351 0.000000 10 H 1.092920 4.331646 5.006744 2.529594 0.000000 11 O 3.566992 4.503288 2.630689 2.574673 4.492583 12 O 2.362160 2.630998 4.503352 4.492504 2.574777 13 C 3.500176 3.410510 3.410029 4.300822 4.302814 14 H 2.692522 3.698254 3.697233 3.396035 3.398840 15 H 4.399145 4.404038 4.404087 5.069451 5.071318 16 C 4.124903 3.425847 2.441624 4.501785 5.112463 17 H 4.497933 4.288280 2.737971 4.351148 5.476902 18 C 5.008002 3.184020 2.573245 5.701451 6.007246 19 H 5.912870 3.841282 2.850471 6.445580 6.948770 20 C 3.730240 2.440636 3.424387 5.109580 4.501745 21 H 3.793897 2.737420 4.287278 5.474091 4.351009 22 C 4.815908 2.572543 3.183946 6.005759 5.701830 23 H 5.603883 2.848800 3.840591 6.947072 6.445398 11 12 13 14 15 11 O 0.000000 12 O 5.358070 0.000000 13 C 3.833105 3.835391 0.000000 14 H 3.513250 3.516633 1.098390 0.000000 15 H 4.651893 4.653383 1.112105 1.759275 0.000000 16 C 3.118605 4.705996 1.519943 2.230072 2.171349 17 H 2.620075 5.503110 2.289359 2.693608 2.739194 18 C 4.188319 5.011073 2.358020 3.315793 2.855459 19 H 4.596240 5.948714 3.393849 4.324852 3.797094 20 C 4.703166 3.119277 1.519922 2.230219 2.171166 21 H 5.500626 2.620790 2.289303 2.694210 2.738230 22 C 5.009775 4.188764 2.358025 3.315901 2.855225 23 H 5.947167 4.596008 3.394091 4.325227 3.797187 16 17 18 19 20 16 C 0.000000 17 H 1.078108 0.000000 18 C 1.409639 2.225322 0.000000 19 H 2.216048 2.678048 1.076468 0.000000 20 C 2.315254 3.357803 2.291966 3.327205 0.000000 21 H 3.357967 4.367970 3.333652 4.334894 1.078219 22 C 2.292269 3.334011 1.411043 2.216602 1.409495 23 H 3.327329 4.335043 2.216226 2.660221 2.216386 21 22 23 21 H 0.000000 22 C 2.224863 0.000000 23 H 2.678140 1.076489 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138914 -1.464242 -0.253391 2 6 0 0.056400 -0.698806 -0.927424 3 6 0 0.054918 0.697759 -0.928148 4 6 0 1.134634 1.466404 -0.253714 5 6 0 2.231603 0.669255 0.391333 6 6 0 2.233897 -0.663884 0.391027 7 1 0 -0.462420 -1.247890 -1.717842 8 1 0 -0.465124 1.245275 -1.718785 9 1 0 3.021453 1.268716 0.851007 10 1 0 3.025934 -1.260873 0.850109 11 8 0 1.155525 2.680155 -0.223747 12 8 0 1.163098 -2.677909 -0.222890 13 6 0 -1.050952 -0.000106 1.401171 14 1 0 -0.003708 0.002011 1.732435 15 1 0 -1.657090 -0.001156 2.333573 16 6 0 -1.465740 1.156595 0.506620 17 1 0 -1.230949 2.183334 0.736829 18 6 0 -2.535707 0.702192 -0.290732 19 1 0 -3.187611 1.325745 -0.878088 20 6 0 -1.461562 -1.158655 0.507121 21 1 0 -1.224427 -2.184630 0.738849 22 6 0 -2.533390 -0.708849 -0.290084 23 1 0 -3.183133 -1.334472 -0.877672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1361974 0.9441093 0.6127422 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6502242060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000306 0.000284 -0.000764 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485275937840E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0012 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 -0.000008602 -0.000034464 0.000042148 2 6 -0.000008512 -0.000017868 -0.000000397 3 6 0.000006694 0.000076124 -0.000029088 4 6 0.000021066 0.000009396 0.000002208 5 6 0.000031401 0.000028946 0.000005711 6 6 -0.000029590 -0.000000965 -0.000000437 7 1 0.000003472 -0.000003529 -0.000014908 8 1 -0.000026018 -0.000022612 -0.000013268 9 1 0.000002569 -0.000006352 -0.000000917 10 1 -0.000007128 0.000000031 0.000009509 11 8 0.000010658 0.000002722 0.000003825 12 8 0.000000990 0.000020437 -0.000021042 13 6 0.000028056 0.000048686 0.000079645 14 1 0.000001916 -0.000013645 0.000007766 15 1 -0.000001276 0.000009121 0.000001922 16 6 0.000000927 -0.000244837 -0.000085314 17 1 -0.000014526 0.000034139 0.000005573 18 6 -0.000002200 0.000161640 0.000113758 19 1 -0.000014329 -0.000050227 -0.000052386 20 6 0.000098909 -0.000041843 0.000032356 21 1 0.000011961 -0.000012930 0.000014368 22 6 -0.000100144 0.000059333 -0.000102857 23 1 -0.000006296 -0.000001304 0.000001823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244837 RMS 0.000050572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133152 RMS 0.000021990 Search for a saddle point. Step number 27 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 14 15 16 17 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11064 0.00022 0.00202 0.00673 0.00996 Eigenvalues --- 0.01114 0.01769 0.01943 0.02035 0.02247 Eigenvalues --- 0.02407 0.02682 0.02848 0.03306 0.03444 Eigenvalues --- 0.03658 0.03911 0.04057 0.04620 0.05575 Eigenvalues --- 0.05784 0.06001 0.06324 0.07728 0.08305 Eigenvalues --- 0.09026 0.09223 0.10061 0.10342 0.10465 Eigenvalues --- 0.11393 0.13264 0.14323 0.14679 0.15707 Eigenvalues --- 0.16775 0.17439 0.18454 0.21547 0.22592 Eigenvalues --- 0.24578 0.25581 0.25952 0.26088 0.26217 Eigenvalues --- 0.26365 0.26655 0.27380 0.27591 0.28711 Eigenvalues --- 0.32297 0.32730 0.35019 0.36013 0.37361 Eigenvalues --- 0.37591 0.39354 0.45663 0.61150 0.66623 Eigenvalues --- 0.69641 0.82381 0.83803 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.50485 -0.23456 0.19190 -0.18981 -0.17753 D46 D53 D50 D54 D63 1 -0.17300 0.17229 0.17131 0.17110 -0.16310 RFO step: Lambda0=1.306602573D-08 Lambda=-5.58283218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01820859 RMS(Int)= 0.00019099 Iteration 2 RMS(Cart)= 0.00028617 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81058 0.00000 0.00000 -0.00009 -0.00007 2.81051 R2 2.83763 0.00000 0.00000 -0.00010 -0.00007 2.83756 R3 2.29468 -0.00002 0.00000 -0.00024 -0.00024 2.29443 R4 2.63913 0.00002 0.00000 0.00051 0.00050 2.63963 R5 2.06614 0.00001 0.00000 0.00020 0.00020 2.06634 R6 2.81021 0.00004 0.00000 0.00035 0.00032 2.81054 R7 2.06605 0.00001 0.00000 0.00015 0.00015 2.06620 R8 4.04485 0.00000 0.00000 -0.00017 -0.00017 4.04468 R9 2.83766 0.00001 0.00000 0.00029 0.00028 2.83794 R10 2.29469 0.00000 0.00000 -0.00016 -0.00016 2.29454 R11 2.51927 0.00002 0.00000 0.00020 0.00022 2.51949 R12 2.06536 0.00000 0.00000 -0.00019 -0.00019 2.06517 R13 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R14 2.07566 0.00000 0.00000 -0.00028 -0.00028 2.07537 R15 2.10157 0.00000 0.00000 0.00008 0.00008 2.10165 R16 2.87228 0.00002 0.00000 -0.00049 -0.00049 2.87179 R17 2.87224 0.00002 0.00000 0.00048 0.00048 2.87271 R18 2.03733 0.00003 0.00000 0.00071 0.00071 2.03804 R19 2.66383 -0.00005 0.00000 -0.00137 -0.00137 2.66247 R20 2.03423 0.00001 0.00000 0.00021 0.00021 2.03444 R21 2.66649 -0.00001 0.00000 0.00038 0.00038 2.66686 R22 2.03754 0.00002 0.00000 -0.00010 -0.00010 2.03744 R23 2.66356 0.00013 0.00000 0.00194 0.00194 2.66550 R24 2.03427 0.00000 0.00000 -0.00011 -0.00011 2.03416 A1 2.03860 -0.00001 0.00000 0.00039 0.00026 2.03886 A2 2.14155 -0.00001 0.00000 -0.00099 -0.00092 2.14063 A3 2.10299 0.00001 0.00000 0.00060 0.00066 2.10365 A4 2.11257 0.00000 0.00000 0.00037 0.00019 2.11276 A5 1.99824 0.00001 0.00000 0.00035 0.00044 1.99868 A6 2.09592 0.00000 0.00000 -0.00031 -0.00023 2.09569 A7 2.11282 0.00000 0.00000 -0.00043 -0.00054 2.11228 A8 2.09632 -0.00002 0.00000 -0.00137 -0.00132 2.09500 A9 1.78725 -0.00004 0.00000 -0.00243 -0.00241 1.78484 A10 1.99817 0.00002 0.00000 0.00146 0.00151 1.99968 A11 1.67199 0.00001 0.00000 0.00286 0.00289 1.67488 A12 1.61027 0.00003 0.00000 0.00072 0.00070 1.61097 A13 2.03849 -0.00001 0.00000 0.00103 0.00080 2.03929 A14 2.14162 0.00002 0.00000 -0.00072 -0.00061 2.14101 A15 2.10302 -0.00001 0.00000 -0.00032 -0.00021 2.10281 A16 2.13178 -0.00001 0.00000 -0.00042 -0.00060 2.13118 A17 2.00142 0.00001 0.00000 0.00052 0.00061 2.00203 A18 2.14997 0.00000 0.00000 -0.00010 -0.00001 2.14996 A19 2.13157 0.00002 0.00000 0.00051 0.00037 2.13194 A20 2.00157 -0.00001 0.00000 -0.00020 -0.00013 2.00144 A21 2.15003 -0.00001 0.00000 -0.00031 -0.00024 2.14979 A22 1.84087 -0.00001 0.00000 -0.00039 -0.00039 1.84047 A23 2.02219 0.00002 0.00000 0.00159 0.00159 2.02378 A24 2.02244 0.00000 0.00000 0.00040 0.00040 2.02283 A25 1.92348 0.00000 0.00000 -0.00039 -0.00039 1.92309 A26 1.92326 0.00002 0.00000 0.00033 0.00033 1.92359 A27 1.73165 -0.00003 0.00000 -0.00156 -0.00157 1.73009 A28 1.60830 0.00001 0.00000 0.00365 0.00365 1.61195 A29 1.76457 -0.00001 0.00000 -0.00050 -0.00050 1.76407 A30 1.66191 0.00003 0.00000 0.00057 0.00057 1.66248 A31 2.14082 -0.00002 0.00000 -0.00067 -0.00067 2.14015 A32 1.86997 0.00006 0.00000 0.00159 0.00159 1.87156 A33 2.20567 -0.00004 0.00000 -0.00214 -0.00214 2.20353 A34 2.19146 0.00007 0.00000 0.00379 0.00378 2.19525 A35 1.89742 -0.00001 0.00000 -0.00134 -0.00134 1.89608 A36 2.19014 -0.00006 0.00000 -0.00271 -0.00271 2.18743 A37 2.14061 0.00000 0.00000 -0.00021 -0.00021 2.14040 A38 1.87012 -0.00002 0.00000 -0.00057 -0.00057 1.86955 A39 2.20491 0.00002 0.00000 0.00049 0.00049 2.20540 A40 1.89719 -0.00001 0.00000 -0.00004 -0.00004 1.89715 A41 2.18944 0.00000 0.00000 0.00041 0.00041 2.18984 A42 2.19227 0.00000 0.00000 -0.00029 -0.00029 2.19198 D1 -0.02382 0.00000 0.00000 0.02802 0.02801 0.00420 D2 2.70776 0.00000 0.00000 0.02900 0.02898 2.73675 D3 3.12862 0.00000 0.00000 0.02762 0.02763 -3.12694 D4 -0.42298 0.00001 0.00000 0.02860 0.02860 -0.39438 D5 0.02526 -0.00001 0.00000 -0.02967 -0.02967 -0.00442 D6 -3.11148 0.00000 0.00000 -0.02973 -0.02973 -3.14121 D7 -3.12693 -0.00001 0.00000 -0.02930 -0.02930 3.12695 D8 0.01951 -0.00001 0.00000 -0.02936 -0.02936 -0.00984 D9 -0.00128 0.00001 0.00000 0.00544 0.00543 0.00415 D10 2.70924 0.00002 0.00000 0.00485 0.00483 2.71407 D11 -1.82802 0.00002 0.00000 0.00374 0.00373 -1.82429 D12 -2.71026 0.00000 0.00000 0.00424 0.00425 -2.70601 D13 0.00026 0.00001 0.00000 0.00365 0.00365 0.00390 D14 1.74618 0.00002 0.00000 0.00254 0.00255 1.74873 D15 0.02527 0.00000 0.00000 -0.03721 -0.03722 -0.01194 D16 -3.12769 0.00001 0.00000 -0.03889 -0.03889 3.11660 D17 -2.70787 -0.00001 0.00000 -0.03603 -0.03602 -2.74389 D18 0.42235 0.00000 0.00000 -0.03770 -0.03769 0.38465 D19 1.91457 -0.00004 0.00000 -0.03837 -0.03837 1.87620 D20 -1.23840 -0.00004 0.00000 -0.04004 -0.04004 -1.27844 D21 0.66226 0.00003 0.00000 -0.00305 -0.00311 0.65915 D22 2.82466 0.00001 0.00000 -0.00288 -0.00293 2.82173 D23 -1.21281 -0.00003 0.00000 -0.00509 -0.00514 -1.21795 D24 -1.49479 0.00004 0.00000 -0.00290 -0.00284 -1.49763 D25 0.66761 0.00001 0.00000 -0.00272 -0.00266 0.66495 D26 2.91334 -0.00002 0.00000 -0.00493 -0.00488 2.90846 D27 2.78311 0.00002 0.00000 -0.00472 -0.00472 2.77839 D28 -1.33767 -0.00001 0.00000 -0.00454 -0.00454 -1.34221 D29 0.90805 -0.00004 0.00000 -0.00675 -0.00676 0.90130 D30 -0.02441 -0.00001 0.00000 0.03632 0.03632 0.01191 D31 3.11177 0.00000 0.00000 0.03530 0.03531 -3.13611 D32 3.12829 -0.00002 0.00000 0.03796 0.03796 -3.11693 D33 -0.01872 -0.00001 0.00000 0.03694 0.03695 0.01823 D34 -0.00098 0.00001 0.00000 -0.00285 -0.00285 -0.00383 D35 3.13535 0.00001 0.00000 -0.00279 -0.00279 3.13256 D36 -3.13670 0.00000 0.00000 -0.00176 -0.00175 -3.13845 D37 -0.00037 0.00000 0.00000 -0.00169 -0.00169 -0.00206 D38 0.99298 -0.00002 0.00000 0.00195 0.00195 0.99493 D39 -0.83353 -0.00001 0.00000 0.00023 0.00023 -0.83330 D40 2.67084 0.00002 0.00000 0.00381 0.00381 2.67465 D41 3.08090 -0.00001 0.00000 0.00224 0.00224 3.08314 D42 1.25438 0.00000 0.00000 0.00053 0.00053 1.25491 D43 -1.52442 0.00002 0.00000 0.00410 0.00410 -1.52032 D44 -1.18435 -0.00001 0.00000 0.00171 0.00171 -1.18264 D45 -3.01087 0.00000 0.00000 0.00000 0.00000 -3.01087 D46 0.49351 0.00003 0.00000 0.00357 0.00358 0.49709 D47 0.83561 0.00000 0.00000 -0.00262 -0.00261 0.83300 D48 -2.67105 0.00000 0.00000 -0.00327 -0.00327 -2.67432 D49 -1.25231 -0.00001 0.00000 -0.00263 -0.00263 -1.25494 D50 1.52422 -0.00001 0.00000 -0.00329 -0.00328 1.52093 D51 3.01277 0.00000 0.00000 -0.00155 -0.00154 3.01123 D52 -0.49389 0.00000 0.00000 -0.00220 -0.00220 -0.49609 D53 -1.73916 0.00002 0.00000 0.00426 0.00427 -1.73489 D54 1.30867 0.00000 0.00000 0.00115 0.00115 1.30982 D55 2.90560 0.00000 0.00000 0.00006 0.00006 2.90566 D56 -0.32976 -0.00002 0.00000 -0.00306 -0.00306 -0.33282 D57 0.14417 0.00002 0.00000 0.00336 0.00337 0.14753 D58 -3.09119 0.00000 0.00000 0.00025 0.00025 -3.09094 D59 -0.00051 0.00001 0.00000 0.00101 0.00101 0.00050 D60 -3.04715 0.00000 0.00000 0.00027 0.00027 -3.04688 D61 3.04741 -0.00001 0.00000 -0.00166 -0.00166 3.04575 D62 0.00077 -0.00001 0.00000 -0.00240 -0.00240 -0.00163 D63 0.33060 0.00000 0.00000 0.00109 0.00110 0.33169 D64 -2.90614 0.00001 0.00000 0.00188 0.00188 -2.90426 D65 3.08979 0.00000 0.00000 0.00020 0.00020 3.09000 D66 -0.14694 0.00000 0.00000 0.00099 0.00099 -0.14595 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.101045 0.001800 NO RMS Displacement 0.018212 0.001200 NO Predicted change in Energy=-2.820174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006554 0.292598 0.099785 2 6 0 -1.061560 1.026209 -0.630206 3 6 0 -1.065763 2.421774 -0.689510 4 6 0 0.000943 3.220303 -0.028855 5 6 0 1.061267 2.455488 0.710123 6 6 0 1.064749 1.123434 0.766609 7 1 0 -1.562092 0.443184 -1.408158 8 1 0 -1.572887 2.933045 -1.512263 9 1 0 1.824094 3.076362 1.186473 10 1 0 1.831879 0.549161 1.292158 11 8 0 0.040599 4.432677 -0.082712 12 8 0 0.046766 -0.919533 0.157338 13 6 0 -2.220582 1.811879 1.645575 14 1 0 -1.181872 1.827819 2.001886 15 1 0 -2.848944 1.846894 2.562527 16 6 0 -2.615343 2.931047 0.696327 17 1 0 -2.386536 3.966751 0.891492 18 6 0 -3.668720 2.447068 -0.104427 19 1 0 -4.308677 3.044400 -0.731067 20 6 0 -2.609916 0.619133 0.787258 21 1 0 -2.376650 -0.396676 1.063236 22 6 0 -3.665660 1.036890 -0.049675 23 1 0 -4.302712 0.388061 -0.625771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487258 0.000000 3 C 2.511223 1.396831 0.000000 4 C 2.930535 2.510893 1.487271 0.000000 5 C 2.482545 2.888895 2.546442 1.501771 0.000000 6 C 1.501573 2.545925 2.888780 2.482197 1.333256 7 H 2.181104 1.093462 2.162779 3.472455 3.926639 8 H 3.473513 2.162292 1.093387 2.181732 3.479343 9 H 3.497669 3.978750 3.507003 2.195819 1.092840 10 H 2.195311 3.506429 3.978696 3.497485 2.136982 11 O 4.144240 3.621951 2.374020 1.214218 2.362123 12 O 1.214162 2.373715 3.622044 4.144274 3.567289 13 C 3.107703 2.672038 2.675482 3.118099 3.472727 14 H 2.717949 2.754081 2.758601 2.731661 2.663511 15 H 4.078579 3.749908 3.753128 4.089421 4.369387 16 C 3.767176 2.793267 2.140351 2.730294 3.707263 17 H 4.455680 3.566219 2.575066 2.665385 3.768840 18 C 4.265100 3.015388 2.668022 3.751003 4.799618 19 H 5.184973 3.824531 3.302406 4.369996 5.591077 20 C 2.724915 2.138299 2.795491 3.774746 4.105574 21 H 2.661390 2.573287 3.568501 4.464095 4.480937 22 C 3.749862 2.668046 3.014424 4.267516 4.993351 23 H 4.370963 3.303380 3.823335 5.186458 5.901791 6 7 8 9 10 6 C 0.000000 7 H 3.477448 0.000000 8 H 3.927477 2.492060 0.000000 9 H 2.137012 5.013182 4.340875 0.000000 10 H 1.092923 4.338430 5.013992 2.529422 0.000000 11 O 3.566696 4.499053 2.625994 2.575126 4.492288 12 O 2.362460 2.626061 4.500356 4.492794 2.575172 13 C 3.469862 3.410604 3.412985 4.262522 4.259320 14 H 2.658829 3.700024 3.704547 3.355531 3.349832 15 H 4.366430 4.403718 4.405901 5.024182 5.020763 16 C 4.100668 3.424566 2.442251 4.468776 5.079978 17 H 4.473412 4.287613 2.740184 4.313839 5.443848 18 C 4.991637 3.186400 2.571126 5.677449 5.984070 19 H 5.899733 3.842982 2.847318 6.425641 6.930086 20 C 3.709166 2.439005 3.423072 5.085056 4.470947 21 H 3.773850 2.734348 4.285589 5.451919 4.319575 22 C 4.801102 2.573512 3.180294 5.985391 5.679906 23 H 5.593669 2.850643 3.835982 6.931734 6.429433 11 12 13 14 15 11 O 0.000000 12 O 5.357594 0.000000 13 C 3.868914 3.849198 0.000000 14 H 3.553206 3.529852 1.098240 0.000000 15 H 4.693935 4.671530 1.112145 1.758924 0.000000 16 C 3.148940 4.712143 1.519685 2.230793 2.170866 17 H 2.656528 5.507787 2.289030 2.694295 2.738609 18 C 4.207393 5.020693 2.358617 3.317294 2.853925 19 H 4.611278 5.955830 3.395243 4.327357 3.796393 20 C 4.724955 3.134047 1.520175 2.230595 2.171661 21 H 5.520773 2.639503 2.289364 2.693870 2.739441 22 C 5.026809 4.201494 2.358544 3.317179 2.854248 23 H 5.959713 4.608798 3.394338 4.326330 3.795639 16 17 18 19 20 16 C 0.000000 17 H 1.078483 0.000000 18 C 1.408916 2.223800 0.000000 19 H 2.217585 2.679190 1.076581 0.000000 20 C 2.313707 3.356682 2.292927 3.327614 0.000000 21 H 3.356387 4.366817 3.334631 4.335119 1.078167 22 C 2.290745 3.332572 1.411244 2.215369 1.410522 23 H 3.325949 4.333687 2.216587 2.658431 2.217116 21 22 23 21 H 0.000000 22 C 2.226035 0.000000 23 H 2.679230 1.076430 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127726 -1.470138 -0.259046 2 6 0 0.050215 -0.695425 -0.930410 3 6 0 0.058036 0.701380 -0.927265 4 6 0 1.147243 1.460332 -0.256744 5 6 0 2.216873 0.654112 0.422385 6 6 0 2.208876 -0.679116 0.419275 7 1 0 -0.473620 -1.238681 -1.721693 8 1 0 -0.462921 1.253345 -1.714306 9 1 0 2.996359 1.246456 0.908008 10 1 0 2.982330 -1.282916 0.900602 11 8 0 1.197278 2.673518 -0.257359 12 8 0 1.157621 -2.683930 -0.256597 13 6 0 -1.048649 -0.002693 1.404629 14 1 0 -0.001925 -0.011631 1.736924 15 1 0 -1.655423 -0.003451 2.336665 16 6 0 -1.454353 1.161244 0.515755 17 1 0 -1.211201 2.185162 0.751542 18 6 0 -2.530435 0.722683 -0.280962 19 1 0 -3.178856 1.352961 -0.865193 20 6 0 -1.469014 -1.152383 0.503276 21 1 0 -1.239225 -2.181502 0.728122 22 6 0 -2.539644 -0.688506 -0.289279 23 1 0 -3.195952 -1.305381 -0.878708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1326332 0.9436650 0.6137393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6130600330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001128 0.000496 0.003664 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485515081132E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0012 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 0.000099029 0.000180942 -0.000208883 2 6 -0.000214303 0.000043758 0.000070052 3 6 -0.000115813 -0.000273236 0.000358017 4 6 -0.000078526 -0.000071587 -0.000087984 5 6 -0.000105544 -0.000129390 -0.000070120 6 6 0.000072861 0.000006392 0.000073745 7 1 0.000101005 0.000025829 -0.000056715 8 1 0.000162504 0.000062665 -0.000023730 9 1 0.000064434 0.000025111 -0.000103065 10 1 0.000026345 -0.000001606 -0.000024340 11 8 -0.000172789 0.000021601 0.000128815 12 8 -0.000013585 -0.000137565 0.000117284 13 6 -0.000169583 -0.000186458 -0.000307679 14 1 -0.000008360 0.000064774 -0.000038358 15 1 -0.000002602 -0.000026956 -0.000014639 16 6 0.000537869 0.001176387 0.000354187 17 1 0.000000895 -0.000142484 0.000021200 18 6 -0.000310947 -0.000838561 -0.000445423 19 1 0.000100278 0.000149995 0.000130435 20 6 -0.000363967 0.000210972 -0.000290042 21 1 -0.000114362 0.000034546 -0.000017920 22 6 0.000478980 -0.000196951 0.000444069 23 1 0.000026181 0.000001822 -0.000008908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176387 RMS 0.000250600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617628 RMS 0.000111812 Search for a saddle point. Step number 28 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 15 16 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10981 0.00094 0.00213 0.00589 0.01012 Eigenvalues --- 0.01121 0.01774 0.01938 0.02028 0.02248 Eigenvalues --- 0.02409 0.02667 0.02844 0.03314 0.03448 Eigenvalues --- 0.03661 0.03912 0.04072 0.04640 0.05598 Eigenvalues --- 0.05777 0.06007 0.06412 0.07734 0.08264 Eigenvalues --- 0.09030 0.09224 0.10092 0.10343 0.10466 Eigenvalues --- 0.11430 0.13278 0.14335 0.14715 0.15719 Eigenvalues --- 0.16785 0.17473 0.18532 0.21573 0.22672 Eigenvalues --- 0.24619 0.25587 0.25967 0.26092 0.26219 Eigenvalues --- 0.26370 0.26657 0.27384 0.27594 0.28726 Eigenvalues --- 0.32334 0.32740 0.35048 0.36022 0.37400 Eigenvalues --- 0.37639 0.39356 0.45723 0.61314 0.66621 Eigenvalues --- 0.69710 0.82390 0.83808 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.50649 -0.23184 0.19127 -0.19031 -0.17936 D53 D46 D54 D50 D63 1 0.17385 -0.17114 0.16968 0.16905 -0.16333 RFO step: Lambda0=3.530626387D-08 Lambda=-4.81967671D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01649523 RMS(Int)= 0.00015784 Iteration 2 RMS(Cart)= 0.00023653 RMS(Int)= 0.00003728 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81051 0.00006 0.00000 -0.00019 -0.00018 2.81034 R2 2.83756 0.00000 0.00000 0.00009 0.00012 2.83768 R3 2.29443 0.00014 0.00000 0.00024 0.00024 2.29467 R4 2.63963 -0.00005 0.00000 -0.00050 -0.00051 2.63912 R5 2.06634 -0.00002 0.00000 -0.00024 -0.00024 2.06610 R6 2.81054 -0.00025 0.00000 -0.00001 -0.00004 2.81050 R7 2.06620 -0.00003 0.00000 -0.00005 -0.00005 2.06615 R8 4.04468 -0.00018 0.00000 -0.00206 -0.00206 4.04261 R9 2.83794 -0.00004 0.00000 -0.00028 -0.00029 2.83764 R10 2.29454 0.00001 0.00000 0.00012 0.00012 2.29465 R11 2.51949 -0.00007 0.00000 -0.00019 -0.00018 2.51931 R12 2.06517 0.00001 0.00000 0.00016 0.00016 2.06533 R13 2.06533 0.00001 0.00000 0.00000 0.00000 2.06533 R14 2.07537 -0.00002 0.00000 0.00026 0.00026 2.07563 R15 2.10165 -0.00001 0.00000 -0.00008 -0.00008 2.10157 R16 2.87179 -0.00014 0.00000 0.00048 0.00048 2.87227 R17 2.87271 -0.00003 0.00000 -0.00049 -0.00049 2.87222 R18 2.03804 -0.00013 0.00000 -0.00052 -0.00052 2.03751 R19 2.66247 0.00047 0.00000 0.00135 0.00135 2.66382 R20 2.03444 -0.00005 0.00000 -0.00018 -0.00018 2.03426 R21 2.66686 -0.00004 0.00000 -0.00029 -0.00029 2.66657 R22 2.03744 -0.00006 0.00000 0.00007 0.00007 2.03751 R23 2.66550 -0.00062 0.00000 -0.00185 -0.00185 2.66365 R24 2.03416 -0.00001 0.00000 0.00010 0.00010 2.03426 A1 2.03886 0.00002 0.00000 -0.00019 -0.00030 2.03856 A2 2.14063 0.00004 0.00000 0.00088 0.00093 2.14156 A3 2.10365 -0.00006 0.00000 -0.00070 -0.00064 2.10301 A4 2.11276 -0.00004 0.00000 0.00018 0.00003 2.11278 A5 1.99868 -0.00001 0.00000 -0.00033 -0.00026 1.99842 A6 2.09569 0.00002 0.00000 0.00025 0.00032 2.09602 A7 2.11228 0.00003 0.00000 0.00046 0.00037 2.11265 A8 2.09500 0.00002 0.00000 0.00094 0.00099 2.09598 A9 1.78484 0.00023 0.00000 0.00244 0.00245 1.78729 A10 1.99968 -0.00008 0.00000 -0.00144 -0.00140 1.99828 A11 1.67488 -0.00010 0.00000 -0.00244 -0.00241 1.67246 A12 1.61097 -0.00009 0.00000 -0.00019 -0.00021 1.61076 A13 2.03929 0.00002 0.00000 -0.00051 -0.00070 2.03859 A14 2.14101 -0.00010 0.00000 0.00037 0.00047 2.14148 A15 2.10281 0.00007 0.00000 0.00016 0.00025 2.10306 A16 2.13118 0.00005 0.00000 0.00066 0.00051 2.13169 A17 2.00203 -0.00005 0.00000 -0.00058 -0.00050 2.00152 A18 2.14996 0.00000 0.00000 -0.00007 0.00000 2.14996 A19 2.13194 -0.00009 0.00000 -0.00015 -0.00026 2.13168 A20 2.00144 0.00005 0.00000 0.00003 0.00008 2.00153 A21 2.14979 0.00004 0.00000 0.00012 0.00018 2.14996 A22 1.84047 0.00004 0.00000 0.00036 0.00036 1.84084 A23 2.02378 -0.00010 0.00000 -0.00136 -0.00136 2.02242 A24 2.02283 0.00001 0.00000 -0.00042 -0.00042 2.02241 A25 1.92309 0.00000 0.00000 0.00029 0.00029 1.92338 A26 1.92359 -0.00007 0.00000 -0.00017 -0.00017 1.92342 A27 1.73009 0.00013 0.00000 0.00134 0.00133 1.73142 A28 1.61195 -0.00001 0.00000 -0.00249 -0.00249 1.60946 A29 1.76407 0.00007 0.00000 0.00061 0.00061 1.76468 A30 1.66248 -0.00016 0.00000 -0.00005 -0.00005 1.66243 A31 2.14015 0.00011 0.00000 0.00053 0.00053 2.14068 A32 1.87156 -0.00028 0.00000 -0.00144 -0.00144 1.87012 A33 2.20353 0.00020 0.00000 0.00149 0.00149 2.20502 A34 2.19525 -0.00022 0.00000 -0.00294 -0.00294 2.19230 A35 1.89608 0.00002 0.00000 0.00115 0.00115 1.89723 A36 2.18743 0.00020 0.00000 0.00195 0.00195 2.18938 A37 2.14040 0.00001 0.00000 0.00024 0.00024 2.14064 A38 1.86955 0.00011 0.00000 0.00070 0.00070 1.87025 A39 2.20540 -0.00013 0.00000 -0.00023 -0.00023 2.20517 A40 1.89715 0.00005 0.00000 0.00001 0.00001 1.89716 A41 2.18984 -0.00002 0.00000 -0.00037 -0.00037 2.18948 A42 2.19198 -0.00004 0.00000 0.00030 0.00031 2.19228 D1 0.00420 0.00000 0.00000 -0.02603 -0.02604 -0.02184 D2 2.73675 -0.00007 0.00000 -0.02572 -0.02573 2.71102 D3 -3.12694 -0.00002 0.00000 -0.02539 -0.02539 3.13086 D4 -0.39438 -0.00010 0.00000 -0.02508 -0.02508 -0.41947 D5 -0.00442 0.00001 0.00000 0.02633 0.02633 0.02192 D6 -3.14121 0.00003 0.00000 0.02672 0.02673 -3.11448 D7 3.12695 0.00003 0.00000 0.02571 0.02571 -3.13052 D8 -0.00984 0.00005 0.00000 0.02611 0.02611 0.01626 D9 0.00415 -0.00003 0.00000 -0.00375 -0.00375 0.00040 D10 2.71407 -0.00011 0.00000 -0.00419 -0.00420 2.70987 D11 -1.82429 -0.00008 0.00000 -0.00259 -0.00260 -1.82689 D12 -2.70601 0.00006 0.00000 -0.00395 -0.00394 -2.70995 D13 0.00390 -0.00002 0.00000 -0.00438 -0.00439 -0.00048 D14 1.74873 0.00002 0.00000 -0.00279 -0.00278 1.74595 D15 -0.01194 0.00005 0.00000 0.03319 0.03318 0.02124 D16 3.11660 0.00002 0.00000 0.03506 0.03505 -3.13153 D17 -2.74389 0.00010 0.00000 0.03307 0.03308 -2.71081 D18 0.38465 0.00008 0.00000 0.03494 0.03495 0.41960 D19 1.87620 0.00026 0.00000 0.03464 0.03464 1.91084 D20 -1.27844 0.00024 0.00000 0.03651 0.03651 -1.24193 D21 0.65915 -0.00012 0.00000 0.00301 0.00297 0.66211 D22 2.82173 0.00000 0.00000 0.00301 0.00296 2.82469 D23 -1.21795 0.00018 0.00000 0.00473 0.00469 -1.21326 D24 -1.49763 -0.00019 0.00000 0.00267 0.00271 -1.49491 D25 0.66495 -0.00007 0.00000 0.00267 0.00271 0.66766 D26 2.90846 0.00011 0.00000 0.00439 0.00444 2.91290 D27 2.77839 -0.00009 0.00000 0.00438 0.00438 2.78277 D28 -1.34221 0.00003 0.00000 0.00437 0.00437 -1.33784 D29 0.90130 0.00021 0.00000 0.00610 0.00610 0.90739 D30 0.01191 -0.00003 0.00000 -0.03359 -0.03358 -0.02167 D31 -3.13611 -0.00008 0.00000 -0.03240 -0.03239 3.11469 D32 -3.11693 0.00000 0.00000 -0.03541 -0.03541 3.13084 D33 0.01823 -0.00005 0.00000 -0.03422 -0.03422 -0.01599 D34 -0.00383 0.00000 0.00000 0.00378 0.00378 -0.00005 D35 3.13256 -0.00002 0.00000 0.00335 0.00335 3.13591 D36 -3.13845 0.00005 0.00000 0.00249 0.00249 -3.13595 D37 -0.00206 0.00003 0.00000 0.00206 0.00206 0.00000 D38 0.99493 0.00011 0.00000 -0.00251 -0.00251 0.99242 D39 -0.83330 0.00001 0.00000 -0.00168 -0.00168 -0.83498 D40 2.67465 -0.00008 0.00000 -0.00345 -0.00345 2.67120 D41 3.08314 0.00009 0.00000 -0.00276 -0.00276 3.08038 D42 1.25491 -0.00001 0.00000 -0.00193 -0.00193 1.25298 D43 -1.52032 -0.00010 0.00000 -0.00371 -0.00371 -1.52403 D44 -1.18264 0.00007 0.00000 -0.00220 -0.00220 -1.18484 D45 -3.01087 -0.00003 0.00000 -0.00137 -0.00137 -3.01224 D46 0.49709 -0.00012 0.00000 -0.00315 -0.00314 0.49394 D47 0.83300 0.00003 0.00000 0.00130 0.00130 0.83429 D48 -2.67432 0.00000 0.00000 0.00310 0.00310 -2.67122 D49 -1.25494 0.00003 0.00000 0.00125 0.00125 -1.25369 D50 1.52093 0.00000 0.00000 0.00305 0.00305 1.52399 D51 3.01123 0.00000 0.00000 0.00033 0.00033 3.01156 D52 -0.49609 -0.00003 0.00000 0.00213 0.00213 -0.49395 D53 -1.73489 -0.00006 0.00000 -0.00225 -0.00225 -1.73714 D54 1.30982 -0.00002 0.00000 -0.00039 -0.00039 1.30943 D55 2.90566 0.00003 0.00000 0.00055 0.00055 2.90621 D56 -0.33282 0.00007 0.00000 0.00241 0.00241 -0.33040 D57 0.14753 -0.00003 0.00000 -0.00101 -0.00101 0.14653 D58 -3.09094 0.00001 0.00000 0.00085 0.00085 -3.09009 D59 0.00050 -0.00001 0.00000 -0.00044 -0.00045 0.00005 D60 -3.04688 -0.00001 0.00000 0.00009 0.00009 -3.04679 D61 3.04575 0.00000 0.00000 0.00107 0.00107 3.04682 D62 -0.00163 0.00000 0.00000 0.00160 0.00161 -0.00003 D63 0.33169 -0.00003 0.00000 -0.00135 -0.00135 0.33034 D64 -2.90426 -0.00003 0.00000 -0.00193 -0.00193 -2.90619 D65 3.09000 -0.00002 0.00000 0.00067 0.00067 3.09067 D66 -0.14595 -0.00002 0.00000 0.00009 0.00009 -0.14586 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.092557 0.001800 NO RMS Displacement 0.016490 0.001200 NO Predicted change in Energy=-2.450473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004982 0.291689 0.109355 2 6 0 -1.059990 1.026128 -0.624196 3 6 0 -1.064087 2.421499 -0.681693 4 6 0 -0.003188 3.219885 -0.011626 5 6 0 1.075460 2.452746 0.697505 6 6 0 1.079198 1.120727 0.752520 7 1 0 -1.557119 0.443836 -1.404696 8 1 0 -1.564066 2.934650 -1.507606 9 1 0 1.850859 3.072509 1.154816 10 1 0 1.857949 0.545140 1.259205 11 8 0 0.016816 4.433798 -0.033733 12 8 0 0.031664 -0.919774 0.187734 13 6 0 -2.229642 1.815586 1.644755 14 1 0 -1.191566 1.833242 2.003247 15 1 0 -2.860261 1.852000 2.560054 16 6 0 -2.621659 2.933471 0.692456 17 1 0 -2.394961 3.969499 0.886829 18 6 0 -3.670144 2.444735 -0.113076 19 1 0 -4.306899 3.041592 -0.743253 20 6 0 -2.615520 0.620460 0.788653 21 1 0 -2.382826 -0.394581 1.068055 22 6 0 -3.666349 1.034870 -0.054455 23 1 0 -4.299718 0.384263 -0.632705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487166 0.000000 3 C 2.510927 1.396561 0.000000 4 C 2.930705 2.510904 1.487251 0.000000 5 C 2.482340 2.888301 2.545747 1.501616 0.000000 6 C 1.501634 2.545667 2.888364 2.482326 1.333160 7 H 2.180747 1.093335 2.162629 3.473009 3.922428 8 H 3.472998 2.162629 1.093360 2.180746 3.473017 9 H 3.497601 3.978141 3.506208 2.195404 1.092924 10 H 2.195423 3.506126 3.978203 3.497585 2.136997 11 O 4.144596 3.622205 2.374353 1.214279 2.362203 12 O 1.214289 2.374336 3.622247 4.144603 3.566969 13 C 3.110186 2.671979 2.671705 3.110105 3.496707 14 H 2.719364 2.751764 2.751582 2.719326 2.688523 15 H 4.080455 3.749998 3.749599 4.080136 4.395439 16 C 3.770710 2.794698 2.139259 2.726564 3.728245 17 H 4.459874 3.567742 2.574450 2.662653 3.792124 18 C 4.265165 3.014397 2.667470 3.749362 4.814339 19 H 5.184710 3.823439 3.302141 4.369095 5.602884 20 C 2.727007 2.140183 2.795103 3.771171 4.121761 21 H 2.663024 2.575271 3.568052 4.460129 4.494922 22 C 3.749376 2.667918 3.014620 4.265544 5.006053 23 H 4.369172 3.302711 3.823877 5.185235 5.911059 6 7 8 9 10 6 C 0.000000 7 H 3.473029 0.000000 8 H 3.922414 2.492949 0.000000 9 H 2.136997 5.007529 4.332345 0.000000 10 H 1.092924 4.332358 5.007513 2.529533 0.000000 11 O 3.566972 4.502955 2.630386 2.574776 4.492562 12 O 2.362193 2.630494 4.503012 4.492554 2.574751 13 C 3.496760 3.410739 3.410671 4.297718 4.297800 14 H 2.688562 3.698399 3.698371 3.392929 3.392985 15 H 4.395597 4.404582 4.404329 5.065470 5.065728 16 C 4.121406 3.424846 2.441061 4.498502 5.108054 17 H 4.494811 4.287583 2.737631 4.347804 5.472855 18 C 5.005847 3.183826 2.572993 5.699397 6.004284 19 H 5.910761 3.840199 2.849352 6.443726 6.946039 20 C 3.728607 2.441759 3.425469 5.108342 4.498780 21 H 3.792272 2.738473 4.288144 5.472872 4.347849 22 C 4.814436 2.573193 3.184400 6.004489 5.699422 23 H 5.603032 2.849801 3.841057 6.946330 6.443762 11 12 13 14 15 11 O 0.000000 12 O 5.358171 0.000000 13 C 3.836526 3.836484 0.000000 14 H 3.517438 3.517311 1.098376 0.000000 15 H 4.655211 4.655519 1.112105 1.759241 0.000000 16 C 3.120879 4.705567 1.519940 2.230211 2.171274 17 H 2.622914 5.502930 2.289350 2.694094 2.738611 18 C 4.190029 5.011366 2.358145 3.316036 2.855323 19 H 4.597409 5.948301 3.394211 4.325352 3.797331 20 C 4.706066 3.121058 1.519915 2.230185 2.171278 21 H 5.503223 2.623080 2.289299 2.693860 2.738819 22 C 5.011870 4.189819 2.358169 3.316035 2.855369 23 H 5.948947 4.597228 3.394220 4.325320 3.797367 16 17 18 19 20 16 C 0.000000 17 H 1.078206 0.000000 18 C 1.409633 2.225042 0.000000 19 H 2.216525 2.678374 1.076484 0.000000 20 C 2.315019 3.357730 2.292014 3.327067 0.000000 21 H 3.357685 4.367859 3.333763 4.334764 1.078203 22 C 2.292147 3.333840 1.411088 2.216230 1.409542 23 H 3.327220 4.334860 2.216286 2.659637 2.216432 21 22 23 21 H 0.000000 22 C 2.225038 0.000000 23 H 2.678369 1.076485 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136421 -1.465585 -0.254134 2 6 0 0.055518 -0.698190 -0.928237 3 6 0 0.055685 0.698371 -0.927969 4 6 0 1.137190 1.465120 -0.253907 5 6 0 2.230985 0.666020 0.394093 6 6 0 2.230656 -0.667140 0.393971 7 1 0 -0.464437 -1.246181 -1.718638 8 1 0 -0.463780 1.246769 -1.718446 9 1 0 3.020739 1.263970 0.855859 10 1 0 3.020113 -1.265563 0.855631 11 8 0 1.161632 2.678841 -0.226421 12 8 0 1.160144 -2.679330 -0.226553 13 6 0 -1.050586 0.000300 1.401595 14 1 0 -0.003350 -0.000052 1.732843 15 1 0 -1.656682 0.000743 2.334025 16 6 0 -1.462958 1.157809 0.506977 17 1 0 -1.226922 2.184215 0.737859 18 6 0 -2.534345 0.706010 -0.289937 19 1 0 -3.185026 1.330361 -0.877829 20 6 0 -1.463863 -1.157210 0.507439 21 1 0 -1.228084 -2.183644 0.738441 22 6 0 -2.534844 -0.705078 -0.289671 23 1 0 -3.185937 -1.329276 -0.877271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1357958 0.9440993 0.6128510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6449393513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000983 -0.000457 -0.002904 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485272088382E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0012 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 -0.000003758 -0.000003792 0.000008150 2 6 0.000000616 0.000002379 -0.000001061 3 6 0.000011902 -0.000000066 -0.000014789 4 6 0.000003293 0.000004044 0.000009073 5 6 -0.000000127 -0.000000723 -0.000002383 6 6 0.000000985 0.000002524 0.000000179 7 1 -0.000005693 0.000001029 0.000001521 8 1 -0.000002300 -0.000004535 -0.000005170 9 1 0.000001136 0.000000385 -0.000000719 10 1 0.000001138 -0.000000461 -0.000000876 11 8 -0.000002098 -0.000001241 0.000003590 12 8 -0.000001274 0.000003207 0.000000710 13 6 0.000008797 0.000000479 -0.000001350 14 1 0.000000473 -0.000000736 0.000002103 15 1 -0.000003192 -0.000001730 -0.000001889 16 6 -0.000045750 -0.000019892 -0.000036501 17 1 0.000002847 0.000000463 0.000004670 18 6 0.000021834 0.000032098 0.000018335 19 1 0.000001531 0.000008187 0.000006730 20 6 -0.000014155 -0.000005406 0.000000160 21 1 0.000003884 0.000000670 -0.000002786 22 6 0.000019312 -0.000016328 0.000011027 23 1 0.000000598 -0.000000554 0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045750 RMS 0.000010520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045350 RMS 0.000005734 Search for a saddle point. Step number 29 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 14 15 16 17 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11002 0.00199 0.00204 0.00609 0.00979 Eigenvalues --- 0.01124 0.01767 0.01939 0.02001 0.02249 Eigenvalues --- 0.02405 0.02641 0.02837 0.03310 0.03448 Eigenvalues --- 0.03657 0.03905 0.04075 0.04638 0.05588 Eigenvalues --- 0.05769 0.06008 0.06427 0.07732 0.08223 Eigenvalues --- 0.09026 0.09224 0.10132 0.10344 0.10466 Eigenvalues --- 0.11401 0.13250 0.14292 0.14726 0.15723 Eigenvalues --- 0.16784 0.17467 0.18549 0.21574 0.22669 Eigenvalues --- 0.24611 0.25595 0.25954 0.26089 0.26218 Eigenvalues --- 0.26371 0.26659 0.27383 0.27591 0.28727 Eigenvalues --- 0.32323 0.32723 0.35068 0.36022 0.37401 Eigenvalues --- 0.37611 0.39355 0.45788 0.61389 0.66581 Eigenvalues --- 0.69735 0.82384 0.83804 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.50856 -0.23341 0.19191 -0.18835 -0.17897 D46 D53 D50 D54 D63 1 -0.17172 0.17160 0.16950 0.16832 -0.16409 RFO step: Lambda0=5.455446928D-10 Lambda=-5.44912749D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043276 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81034 0.00000 0.00000 0.00007 0.00007 2.81041 R2 2.83768 0.00000 0.00000 -0.00002 -0.00002 2.83766 R3 2.29467 0.00000 0.00000 -0.00001 -0.00001 2.29466 R4 2.63912 0.00000 0.00000 0.00005 0.00005 2.63917 R5 2.06610 0.00000 0.00000 0.00002 0.00002 2.06613 R6 2.81050 0.00001 0.00000 -0.00004 -0.00004 2.81046 R7 2.06615 0.00000 0.00000 -0.00003 -0.00003 2.06612 R8 4.04261 0.00000 0.00000 0.00054 0.00054 4.04315 R9 2.83764 0.00000 0.00000 0.00001 0.00001 2.83765 R10 2.29465 0.00000 0.00000 0.00001 0.00001 2.29466 R11 2.51931 0.00000 0.00000 -0.00001 -0.00001 2.51930 R12 2.06533 0.00000 0.00000 0.00001 0.00001 2.06533 R13 2.06533 0.00000 0.00000 0.00001 0.00001 2.06533 R14 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R15 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 R16 2.87227 0.00001 0.00000 0.00003 0.00003 2.87230 R17 2.87222 0.00000 0.00000 0.00004 0.00004 2.87226 R18 2.03751 0.00000 0.00000 0.00002 0.00002 2.03754 R19 2.66382 -0.00005 0.00000 -0.00018 -0.00018 2.66364 R20 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R21 2.66657 0.00002 0.00000 0.00003 0.00003 2.66660 R22 2.03751 0.00000 0.00000 0.00002 0.00002 2.03753 R23 2.66365 -0.00001 0.00000 0.00004 0.00004 2.66369 R24 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.03856 0.00000 0.00000 -0.00001 -0.00001 2.03855 A2 2.14156 0.00000 0.00000 -0.00001 -0.00001 2.14155 A3 2.10301 0.00000 0.00000 0.00002 0.00002 2.10303 A4 2.11278 0.00000 0.00000 -0.00004 -0.00004 2.11275 A5 1.99842 0.00000 0.00000 0.00001 0.00002 1.99844 A6 2.09602 0.00000 0.00000 -0.00005 -0.00005 2.09597 A7 2.11265 0.00000 0.00000 0.00001 0.00001 2.11266 A8 2.09598 0.00000 0.00000 -0.00001 -0.00001 2.09597 A9 1.78729 -0.00001 0.00000 -0.00019 -0.00019 1.78710 A10 1.99828 0.00000 0.00000 0.00015 0.00015 1.99842 A11 1.67246 0.00000 0.00000 -0.00015 -0.00015 1.67231 A12 1.61076 0.00001 0.00000 0.00000 0.00000 1.61076 A13 2.03859 0.00000 0.00000 -0.00001 -0.00001 2.03858 A14 2.14148 0.00000 0.00000 0.00004 0.00004 2.14152 A15 2.10306 0.00000 0.00000 -0.00003 -0.00003 2.10303 A16 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A17 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A18 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A19 2.13168 0.00000 0.00000 0.00000 0.00000 2.13169 A20 2.00153 0.00000 0.00000 -0.00001 -0.00001 2.00152 A21 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A22 1.84084 0.00000 0.00000 0.00002 0.00002 1.84085 A23 2.02242 0.00000 0.00000 0.00002 0.00002 2.02244 A24 2.02241 0.00000 0.00000 0.00001 0.00001 2.02242 A25 1.92338 0.00000 0.00000 0.00000 0.00000 1.92339 A26 1.92342 0.00000 0.00000 -0.00001 -0.00001 1.92341 A27 1.73142 0.00000 0.00000 -0.00004 -0.00004 1.73138 A28 1.60946 -0.00001 0.00000 -0.00021 -0.00021 1.60924 A29 1.76468 0.00000 0.00000 -0.00009 -0.00009 1.76459 A30 1.66243 0.00001 0.00000 0.00006 0.00006 1.66249 A31 2.14068 0.00000 0.00000 -0.00016 -0.00016 2.14052 A32 1.87012 0.00000 0.00000 0.00009 0.00009 1.87021 A33 2.20502 0.00000 0.00000 0.00016 0.00016 2.20518 A34 2.19230 -0.00001 0.00000 -0.00007 -0.00007 2.19224 A35 1.89723 0.00000 0.00000 -0.00005 -0.00005 1.89719 A36 2.18938 0.00001 0.00000 0.00013 0.00013 2.18951 A37 2.14064 0.00000 0.00000 -0.00001 -0.00001 2.14063 A38 1.87025 -0.00001 0.00000 -0.00006 -0.00006 1.87019 A39 2.20517 0.00001 0.00000 -0.00003 -0.00003 2.20514 A40 1.89716 0.00000 0.00000 0.00004 0.00004 1.89720 A41 2.18948 0.00000 0.00000 -0.00001 -0.00001 2.18946 A42 2.19228 0.00000 0.00000 -0.00003 -0.00003 2.19226 D1 -0.02184 0.00000 0.00000 -0.00059 -0.00059 -0.02243 D2 2.71102 0.00000 0.00000 -0.00077 -0.00077 2.71024 D3 3.13086 0.00000 0.00000 -0.00055 -0.00055 3.13031 D4 -0.41947 0.00000 0.00000 -0.00073 -0.00073 -0.42020 D5 0.02192 0.00000 0.00000 0.00078 0.00078 0.02269 D6 -3.11448 0.00000 0.00000 0.00075 0.00075 -3.11373 D7 -3.13052 0.00000 0.00000 0.00073 0.00073 -3.12979 D8 0.01626 0.00000 0.00000 0.00071 0.00071 0.01697 D9 0.00040 0.00000 0.00000 -0.00038 -0.00038 0.00002 D10 2.70987 0.00000 0.00000 0.00006 0.00006 2.70992 D11 -1.82689 0.00000 0.00000 -0.00007 -0.00007 -1.82696 D12 -2.70995 -0.00001 0.00000 -0.00019 -0.00019 -2.71015 D13 -0.00048 0.00000 0.00000 0.00024 0.00024 -0.00024 D14 1.74595 0.00000 0.00000 0.00011 0.00011 1.74606 D15 0.02124 0.00001 0.00000 0.00115 0.00115 0.02239 D16 -3.13153 0.00001 0.00000 0.00118 0.00118 -3.13035 D17 -2.71081 0.00000 0.00000 0.00078 0.00078 -2.71004 D18 0.41960 0.00000 0.00000 0.00081 0.00081 0.42041 D19 1.91084 -0.00001 0.00000 0.00083 0.00083 1.91167 D20 -1.24193 -0.00001 0.00000 0.00086 0.00086 -1.24107 D21 0.66211 0.00000 0.00000 0.00007 0.00007 0.66218 D22 2.82469 0.00000 0.00000 -0.00017 -0.00017 2.82453 D23 -1.21326 0.00000 0.00000 -0.00001 -0.00001 -1.21327 D24 -1.49491 0.00000 0.00000 0.00015 0.00015 -1.49476 D25 0.66766 0.00000 0.00000 -0.00008 -0.00008 0.66758 D26 2.91290 0.00000 0.00000 0.00008 0.00008 2.91298 D27 2.78277 0.00000 0.00000 0.00002 0.00002 2.78279 D28 -1.33784 0.00000 0.00000 -0.00021 -0.00021 -1.33805 D29 0.90739 0.00000 0.00000 -0.00005 -0.00005 0.90734 D30 -0.02167 0.00000 0.00000 -0.00099 -0.00099 -0.02266 D31 3.11469 0.00000 0.00000 -0.00094 -0.00094 3.11375 D32 3.13084 -0.00001 0.00000 -0.00102 -0.00102 3.12982 D33 -0.01599 0.00000 0.00000 -0.00097 -0.00097 -0.01696 D34 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D35 3.13591 0.00000 0.00000 0.00005 0.00005 3.13596 D36 -3.13595 0.00000 0.00000 -0.00003 -0.00003 -3.13598 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.99242 0.00000 0.00000 0.00002 0.00002 0.99244 D39 -0.83498 0.00000 0.00000 0.00030 0.00030 -0.83468 D40 2.67120 0.00000 0.00000 0.00001 0.00001 2.67122 D41 3.08038 0.00000 0.00000 0.00006 0.00006 3.08044 D42 1.25298 0.00000 0.00000 0.00035 0.00035 1.25332 D43 -1.52403 0.00000 0.00000 0.00006 0.00006 -1.52397 D44 -1.18484 0.00000 0.00000 0.00002 0.00003 -1.18481 D45 -3.01224 0.00000 0.00000 0.00031 0.00031 -3.01193 D46 0.49394 0.00000 0.00000 0.00002 0.00002 0.49397 D47 0.83429 0.00000 0.00000 0.00024 0.00024 0.83454 D48 -2.67122 0.00000 0.00000 -0.00001 -0.00001 -2.67122 D49 -1.25369 0.00000 0.00000 0.00022 0.00022 -1.25346 D50 1.52399 0.00000 0.00000 -0.00002 -0.00002 1.52396 D51 3.01156 0.00000 0.00000 0.00024 0.00024 3.01180 D52 -0.49395 0.00000 0.00000 0.00000 0.00000 -0.49396 D53 -1.73714 -0.00001 0.00000 -0.00037 -0.00037 -1.73752 D54 1.30943 -0.00001 0.00000 -0.00018 -0.00018 1.30924 D55 2.90621 0.00000 0.00000 -0.00017 -0.00017 2.90604 D56 -0.33040 0.00000 0.00000 0.00002 0.00002 -0.33039 D57 0.14653 0.00000 0.00000 -0.00039 -0.00039 0.14614 D58 -3.09009 0.00000 0.00000 -0.00020 -0.00020 -3.09029 D59 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D60 -3.04679 0.00000 0.00000 -0.00009 -0.00009 -3.04688 D61 3.04682 0.00000 0.00000 0.00013 0.00013 3.04695 D62 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D63 0.33034 0.00000 0.00000 0.00005 0.00005 0.33039 D64 -2.90619 0.00000 0.00000 0.00009 0.00009 -2.90610 D65 3.09067 0.00000 0.00000 -0.00021 -0.00021 3.09047 D66 -0.14586 0.00000 0.00000 -0.00016 -0.00016 -0.14602 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002261 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-2.697278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004848 0.291662 0.109830 2 6 0 -1.060021 1.026080 -0.623969 3 6 0 -1.063946 2.421468 -0.681693 4 6 0 -0.003297 3.219855 -0.011274 5 6 0 1.075783 2.452699 0.697188 6 6 0 1.079497 1.120686 0.752269 7 1 0 -1.557023 0.443755 -1.404542 8 1 0 -1.563829 2.934529 -1.507696 9 1 0 1.851488 3.072452 1.154000 10 1 0 1.858530 0.545088 1.258514 11 8 0 0.016210 4.433795 -0.032537 12 8 0 0.031098 -0.919761 0.188892 13 6 0 -2.229746 1.815640 1.644635 14 1 0 -1.191685 1.833439 2.003159 15 1 0 -2.860414 1.851863 2.559906 16 6 0 -2.621950 2.933517 0.692383 17 1 0 -2.395122 3.969517 0.886831 18 6 0 -3.670282 2.444794 -0.113188 19 1 0 -4.307139 3.041731 -0.743183 20 6 0 -2.615408 0.620514 0.788401 21 1 0 -2.382738 -0.394536 1.067828 22 6 0 -3.666300 1.034908 -0.054670 23 1 0 -4.299618 0.384270 -0.632940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487204 0.000000 3 C 2.510956 1.396586 0.000000 4 C 2.930708 2.510918 1.487232 0.000000 5 C 2.482332 2.888314 2.545728 1.501620 0.000000 6 C 1.501626 2.545686 2.888361 2.482328 1.333156 7 H 2.180801 1.093347 2.162633 3.473037 3.922345 8 H 3.473022 2.162631 1.093342 2.180814 3.472928 9 H 3.497594 3.978153 3.506181 2.195409 1.092927 10 H 2.195413 3.506142 3.978199 3.497590 2.136997 11 O 4.144595 3.622235 2.374364 1.214283 2.362189 12 O 1.214283 2.374359 3.622271 4.144595 3.566961 13 C 3.109911 2.671746 2.671689 3.109812 3.497145 14 H 2.719093 2.751539 2.751459 2.718889 2.688951 15 H 4.080052 3.749719 3.749627 4.079887 4.395949 16 C 3.770787 2.794766 2.139545 2.726621 3.728866 17 H 4.459844 3.567749 2.574637 2.662595 3.792610 18 C 4.265242 3.014483 2.667719 3.749384 4.814759 19 H 5.184953 3.823720 3.302545 4.369264 5.603345 20 C 2.726599 2.139743 2.794931 3.770832 4.121906 21 H 2.662554 2.574861 3.567901 4.459824 4.495052 22 C 3.749240 2.667746 3.014623 4.265380 5.006274 23 H 4.369062 3.302573 3.823888 5.185111 5.911224 6 7 8 9 10 6 C 0.000000 7 H 3.472939 0.000000 8 H 3.922326 2.492918 0.000000 9 H 2.136995 5.007407 4.332210 0.000000 10 H 1.092927 4.332220 5.007383 2.529533 0.000000 11 O 3.566958 4.503096 2.630669 2.574756 4.492548 12 O 2.362193 2.630653 4.503083 4.492551 2.574758 13 C 3.497194 3.410588 3.410653 4.298462 4.298534 14 H 2.689054 3.698259 3.698242 3.393689 3.393841 15 H 4.396028 4.404366 4.404393 5.066402 5.066528 16 C 4.121972 3.424920 2.441304 4.499338 5.108796 17 H 4.495211 4.287633 2.737884 4.348540 5.473428 18 C 5.006263 3.183962 2.573254 5.699971 6.004848 19 H 5.911229 3.840575 2.849863 6.444294 6.946617 20 C 3.728779 2.441397 3.425280 5.108700 4.499201 21 H 3.792433 2.738093 4.287961 5.473217 4.348288 22 C 4.814675 2.573066 3.184373 6.004870 5.699835 23 H 5.603212 2.849690 3.841036 6.946623 6.444086 11 12 13 14 15 11 O 0.000000 12 O 5.358154 0.000000 13 C 3.835618 3.835756 0.000000 14 H 3.516379 3.516657 1.098375 0.000000 15 H 4.654255 4.654508 1.112103 1.759250 0.000000 16 C 3.120293 4.705307 1.519953 2.230238 2.171286 17 H 2.622082 5.502609 2.289280 2.693933 2.738637 18 C 4.189613 5.011157 2.358161 3.316040 2.855326 19 H 4.597195 5.948318 3.394191 4.325322 3.797261 20 C 4.705365 3.120233 1.519934 2.230204 2.171285 21 H 5.502594 2.622022 2.289321 2.693943 2.738755 22 C 5.011368 4.189369 2.358150 3.316027 2.855324 23 H 5.948572 4.596847 3.394192 4.325316 3.797289 16 17 18 19 20 16 C 0.000000 17 H 1.078219 0.000000 18 C 1.409537 2.225051 0.000000 19 H 2.216398 2.678347 1.076482 0.000000 20 C 2.315004 3.357683 2.292077 3.327160 0.000000 21 H 3.357696 4.367823 3.333821 4.334860 1.078213 22 C 2.292046 3.333804 1.411105 2.216318 1.409562 23 H 3.327117 4.334836 2.216295 2.659757 2.216435 21 22 23 21 H 0.000000 22 C 2.225049 0.000000 23 H 2.678354 1.076483 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136597 -1.465436 -0.253947 2 6 0 0.055571 -0.698248 -0.928173 3 6 0 0.055663 0.698339 -0.928158 4 6 0 1.136883 1.465272 -0.253891 5 6 0 2.231314 0.666380 0.393299 6 6 0 2.231193 -0.666776 0.393265 7 1 0 -0.464267 -1.246371 -1.718575 8 1 0 -0.463907 1.246547 -1.718672 9 1 0 3.021318 1.264484 0.854445 10 1 0 3.021083 -1.265049 0.854383 11 8 0 1.160645 2.678992 -0.225570 12 8 0 1.160120 -2.679162 -0.225655 13 6 0 -1.050432 0.000205 1.401452 14 1 0 -0.003166 0.000180 1.732601 15 1 0 -1.656456 0.000370 2.333926 16 6 0 -1.463305 1.157619 0.506921 17 1 0 -1.227284 2.184037 0.737825 18 6 0 -2.534566 0.705636 -0.289890 19 1 0 -3.185529 1.329939 -0.877519 20 6 0 -1.463413 -1.157385 0.507230 21 1 0 -1.227452 -2.183785 0.738243 22 6 0 -2.534639 -0.705469 -0.289710 23 1 0 -3.185650 -1.329818 -0.877238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358991 0.9441545 0.6128458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6494371879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000027 -0.000084 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485271896076E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0012 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 0.000002150 0.000002466 -0.000004649 2 6 -0.000001987 0.000009477 -0.000002611 3 6 0.000008683 -0.000020118 0.000002809 4 6 -0.000003265 0.000004278 -0.000005591 5 6 0.000000363 0.000000816 -0.000000686 6 6 0.000000332 -0.000002306 0.000002001 7 1 0.000004138 0.000000947 -0.000001726 8 1 -0.000001405 0.000001434 -0.000000682 9 1 -0.000000183 0.000000137 -0.000000355 10 1 0.000000141 0.000000156 -0.000000457 11 8 0.000000423 0.000000685 0.000000434 12 8 0.000000498 -0.000002437 0.000000364 13 6 -0.000002391 -0.000002481 -0.000001500 14 1 -0.000001605 0.000001102 0.000003202 15 1 -0.000002069 -0.000000547 -0.000001488 16 6 0.000024543 0.000011232 0.000022387 17 1 -0.000004062 0.000001690 -0.000003273 18 6 -0.000015899 -0.000002195 -0.000003273 19 1 -0.000000517 -0.000002567 -0.000004008 20 6 -0.000009439 0.000004912 -0.000002767 21 1 -0.000000930 0.000000075 0.000000178 22 6 0.000001870 -0.000006195 0.000002293 23 1 0.000000611 -0.000000560 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024543 RMS 0.000005996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020023 RMS 0.000003971 Search for a saddle point. Step number 30 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 14 15 16 17 19 20 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11027 0.00060 0.00210 0.00618 0.00966 Eigenvalues --- 0.01127 0.01765 0.01946 0.02022 0.02252 Eigenvalues --- 0.02406 0.02622 0.02844 0.03331 0.03448 Eigenvalues --- 0.03654 0.03903 0.04067 0.04646 0.05579 Eigenvalues --- 0.05763 0.06013 0.06477 0.07731 0.08182 Eigenvalues --- 0.09025 0.09224 0.10174 0.10345 0.10466 Eigenvalues --- 0.11384 0.13237 0.14270 0.14733 0.15723 Eigenvalues --- 0.16787 0.17464 0.18560 0.21578 0.22689 Eigenvalues --- 0.24621 0.25600 0.25953 0.26089 0.26218 Eigenvalues --- 0.26372 0.26660 0.27383 0.27590 0.28729 Eigenvalues --- 0.32326 0.32717 0.35096 0.36035 0.37421 Eigenvalues --- 0.37614 0.39354 0.45854 0.61447 0.66525 Eigenvalues --- 0.69761 0.82383 0.83803 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.51163 -0.23410 0.19196 -0.18729 -0.18099 D46 D50 D53 D54 D63 1 -0.17168 0.16909 0.16791 0.16679 -0.16435 RFO step: Lambda0=1.806845167D-09 Lambda=-2.37806506D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050286 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81041 0.00000 0.00000 0.00008 0.00008 2.81049 R2 2.83766 0.00000 0.00000 -0.00002 -0.00002 2.83764 R3 2.29466 0.00000 0.00000 0.00000 0.00000 2.29466 R4 2.63917 -0.00001 0.00000 -0.00008 -0.00008 2.63909 R5 2.06613 0.00000 0.00000 0.00001 0.00001 2.06614 R6 2.81046 0.00000 0.00000 -0.00010 -0.00010 2.81036 R7 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R8 4.04315 0.00002 0.00000 0.00081 0.00081 4.04396 R9 2.83765 0.00000 0.00000 0.00003 0.00003 2.83768 R10 2.29466 0.00000 0.00000 0.00001 0.00001 2.29467 R11 2.51930 0.00000 0.00000 0.00001 0.00001 2.51931 R12 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06533 R13 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R14 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 R15 2.10157 0.00000 0.00000 0.00001 0.00001 2.10158 R16 2.87230 0.00000 0.00000 -0.00010 -0.00010 2.87219 R17 2.87226 0.00000 0.00000 0.00006 0.00006 2.87232 R18 2.03754 0.00000 0.00000 -0.00002 -0.00002 2.03752 R19 2.66364 0.00002 0.00000 0.00013 0.00013 2.66377 R20 2.03426 0.00000 0.00000 0.00001 0.00001 2.03426 R21 2.66660 0.00000 0.00000 -0.00003 -0.00003 2.66658 R22 2.03753 0.00000 0.00000 0.00003 0.00003 2.03755 R23 2.66369 -0.00001 0.00000 0.00003 0.00003 2.66371 R24 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 A1 2.03855 0.00000 0.00000 0.00000 0.00000 2.03855 A2 2.14155 0.00000 0.00000 -0.00001 -0.00001 2.14154 A3 2.10303 0.00000 0.00000 0.00001 0.00001 2.10304 A4 2.11275 0.00000 0.00000 -0.00009 -0.00009 2.11266 A5 1.99844 0.00000 0.00000 -0.00010 -0.00010 1.99833 A6 2.09597 0.00000 0.00000 -0.00002 -0.00002 2.09595 A7 2.11266 0.00000 0.00000 0.00012 0.00012 2.11278 A8 2.09597 0.00000 0.00000 0.00003 0.00003 2.09600 A9 1.78710 0.00001 0.00000 -0.00003 -0.00003 1.78707 A10 1.99842 0.00000 0.00000 0.00001 0.00001 1.99843 A11 1.67231 -0.00001 0.00000 -0.00016 -0.00016 1.67215 A12 1.61076 -0.00001 0.00000 -0.00020 -0.00020 1.61056 A13 2.03858 0.00000 0.00000 -0.00006 -0.00006 2.03852 A14 2.14152 0.00000 0.00000 0.00009 0.00009 2.14161 A15 2.10303 0.00000 0.00000 -0.00003 -0.00003 2.10300 A16 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A17 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A18 2.14996 0.00000 0.00000 0.00001 0.00001 2.14997 A19 2.13169 0.00000 0.00000 0.00000 0.00000 2.13169 A20 2.00152 0.00000 0.00000 0.00000 0.00000 2.00152 A21 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A22 1.84085 0.00000 0.00000 0.00001 0.00001 1.84087 A23 2.02244 0.00000 0.00000 -0.00001 -0.00001 2.02243 A24 2.02242 0.00000 0.00000 0.00003 0.00003 2.02245 A25 1.92339 0.00000 0.00000 0.00001 0.00001 1.92340 A26 1.92341 0.00000 0.00000 -0.00006 -0.00006 1.92334 A27 1.73138 0.00000 0.00000 0.00001 0.00001 1.73139 A28 1.60924 0.00001 0.00000 -0.00015 -0.00015 1.60910 A29 1.76459 -0.00001 0.00000 -0.00005 -0.00005 1.76454 A30 1.66249 0.00000 0.00000 -0.00022 -0.00022 1.66227 A31 2.14052 0.00000 0.00000 0.00033 0.00033 2.14085 A32 1.87021 -0.00001 0.00000 -0.00001 -0.00001 1.87020 A33 2.20518 0.00000 0.00000 -0.00016 -0.00016 2.20502 A34 2.19224 0.00000 0.00000 0.00007 0.00007 2.19231 A35 1.89719 0.00000 0.00000 0.00001 0.00001 1.89720 A36 2.18951 0.00000 0.00000 -0.00009 -0.00009 2.18941 A37 2.14063 0.00000 0.00000 -0.00009 -0.00009 2.14054 A38 1.87019 0.00001 0.00000 -0.00001 -0.00001 1.87019 A39 2.20514 0.00000 0.00000 -0.00009 -0.00009 2.20505 A40 1.89720 0.00000 0.00000 -0.00002 -0.00002 1.89718 A41 2.18946 0.00000 0.00000 0.00002 0.00002 2.18949 A42 2.19226 0.00000 0.00000 -0.00001 -0.00001 2.19225 D1 -0.02243 0.00000 0.00000 -0.00052 -0.00052 -0.02295 D2 2.71024 0.00000 0.00000 -0.00108 -0.00108 2.70917 D3 3.13031 0.00000 0.00000 -0.00051 -0.00051 3.12980 D4 -0.42020 0.00000 0.00000 -0.00107 -0.00107 -0.42126 D5 0.02269 0.00000 0.00000 0.00061 0.00061 0.02330 D6 -3.11373 0.00000 0.00000 0.00066 0.00066 -3.11307 D7 -3.12979 0.00000 0.00000 0.00060 0.00060 -3.12919 D8 0.01697 0.00000 0.00000 0.00065 0.00065 0.01762 D9 0.00002 0.00000 0.00000 -0.00027 -0.00027 -0.00025 D10 2.70992 0.00000 0.00000 0.00016 0.00016 2.71008 D11 -1.82696 0.00000 0.00000 -0.00010 -0.00010 -1.82705 D12 -2.71015 0.00000 0.00000 0.00033 0.00033 -2.70982 D13 -0.00024 0.00000 0.00000 0.00076 0.00076 0.00052 D14 1.74606 0.00000 0.00000 0.00051 0.00051 1.74657 D15 0.02239 0.00000 0.00000 0.00097 0.00097 0.02336 D16 -3.13035 0.00000 0.00000 0.00106 0.00106 -3.12929 D17 -2.71004 0.00000 0.00000 0.00056 0.00056 -2.70947 D18 0.42041 0.00000 0.00000 0.00065 0.00065 0.42106 D19 1.91167 0.00001 0.00000 0.00086 0.00086 1.91253 D20 -1.24107 0.00001 0.00000 0.00095 0.00095 -1.24012 D21 0.66218 0.00000 0.00000 -0.00018 -0.00018 0.66200 D22 2.82453 0.00000 0.00000 0.00012 0.00012 2.82464 D23 -1.21327 0.00000 0.00000 -0.00014 -0.00014 -1.21341 D24 -1.49476 -0.00001 0.00000 -0.00025 -0.00025 -1.49501 D25 0.66758 0.00000 0.00000 0.00005 0.00005 0.66763 D26 2.91298 0.00000 0.00000 -0.00021 -0.00021 2.91277 D27 2.78279 0.00000 0.00000 -0.00021 -0.00021 2.78258 D28 -1.33805 0.00000 0.00000 0.00008 0.00008 -1.33797 D29 0.90734 0.00000 0.00000 -0.00017 -0.00017 0.90717 D30 -0.02266 0.00000 0.00000 -0.00090 -0.00090 -0.02356 D31 3.11375 0.00000 0.00000 -0.00088 -0.00088 3.11287 D32 3.12982 0.00000 0.00000 -0.00099 -0.00099 3.12884 D33 -0.01696 0.00000 0.00000 -0.00096 -0.00096 -0.01792 D34 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D35 3.13596 0.00000 0.00000 0.00006 0.00006 3.13602 D36 -3.13598 0.00000 0.00000 0.00009 0.00009 -3.13589 D37 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D38 0.99244 0.00000 0.00000 0.00033 0.00033 0.99276 D39 -0.83468 0.00000 0.00000 0.00042 0.00042 -0.83426 D40 2.67122 0.00000 0.00000 0.00004 0.00004 2.67126 D41 3.08044 0.00000 0.00000 0.00034 0.00034 3.08078 D42 1.25332 0.00000 0.00000 0.00044 0.00044 1.25376 D43 -1.52397 0.00000 0.00000 0.00006 0.00006 -1.52391 D44 -1.18481 0.00000 0.00000 0.00028 0.00028 -1.18453 D45 -3.01193 0.00000 0.00000 0.00038 0.00038 -3.01155 D46 0.49397 0.00000 0.00000 0.00000 0.00000 0.49397 D47 0.83454 0.00000 0.00000 0.00046 0.00046 0.83499 D48 -2.67122 0.00000 0.00000 -0.00006 -0.00006 -2.67129 D49 -1.25346 0.00000 0.00000 0.00046 0.00046 -1.25300 D50 1.52396 0.00000 0.00000 -0.00005 -0.00005 1.52391 D51 3.01180 0.00000 0.00000 0.00047 0.00047 3.01227 D52 -0.49396 0.00000 0.00000 -0.00005 -0.00005 -0.49400 D53 -1.73752 0.00001 0.00000 -0.00004 -0.00004 -1.73755 D54 1.30924 0.00001 0.00000 -0.00020 -0.00020 1.30904 D55 2.90604 0.00000 0.00000 0.00019 0.00019 2.90623 D56 -0.33039 0.00000 0.00000 0.00003 0.00003 -0.33036 D57 0.14614 0.00000 0.00000 -0.00033 -0.00033 0.14580 D58 -3.09029 0.00000 0.00000 -0.00050 -0.00050 -3.09079 D59 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D60 -3.04688 0.00000 0.00000 0.00001 0.00001 -3.04687 D61 3.04695 0.00000 0.00000 -0.00022 -0.00022 3.04673 D62 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D63 0.33039 0.00000 0.00000 0.00005 0.00005 0.33044 D64 -2.90610 0.00000 0.00000 -0.00002 -0.00002 -2.90612 D65 3.09047 0.00000 0.00000 -0.00049 -0.00049 3.08997 D66 -0.14602 0.00000 0.00000 -0.00056 -0.00056 -0.14659 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.098692D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004915 0.291601 0.110240 2 6 0 -1.060015 1.025928 -0.623652 3 6 0 -1.063829 2.421268 -0.681539 4 6 0 -0.003394 3.219789 -0.011057 5 6 0 1.076230 2.452694 0.696674 6 6 0 1.079972 1.120685 0.751894 7 1 0 -1.556623 0.443558 -1.404451 8 1 0 -1.563826 2.934303 -1.507490 9 1 0 1.852269 3.072493 1.152850 10 1 0 1.859357 0.545138 1.257653 11 8 0 0.015581 4.433756 -0.031576 12 8 0 0.030863 -0.919787 0.189932 13 6 0 -2.230107 1.815642 1.644759 14 1 0 -1.192130 1.833485 2.003531 15 1 0 -2.861009 1.851587 2.559886 16 6 0 -2.622186 2.933637 0.692681 17 1 0 -2.395342 3.969666 0.886911 18 6 0 -3.670361 2.444955 -0.113238 19 1 0 -4.307071 3.041876 -0.743401 20 6 0 -2.615497 0.620617 0.788204 21 1 0 -2.383124 -0.394473 1.067788 22 6 0 -3.666302 1.035073 -0.054967 23 1 0 -4.299435 0.384476 -0.633487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487249 0.000000 3 C 2.510899 1.396546 0.000000 4 C 2.930711 2.510925 1.487180 0.000000 5 C 2.482327 2.888333 2.545646 1.501635 0.000000 6 C 1.501616 2.545713 2.888275 2.482341 1.333159 7 H 2.180775 1.093353 2.162587 3.472970 3.922151 8 H 3.473021 2.162612 1.093342 2.180771 3.472778 9 H 3.497587 3.978163 3.506095 2.195418 1.092924 10 H 2.195402 3.506166 3.978108 3.497602 2.136997 11 O 4.144596 3.622258 2.374381 1.214289 2.362188 12 O 1.214284 2.374393 3.622218 4.144594 3.566961 13 C 3.110108 2.671788 2.671826 3.109920 3.498081 14 H 2.719353 2.751671 2.751645 2.719098 2.690122 15 H 4.080177 3.749694 3.749831 4.080157 4.397129 16 C 3.771108 2.795078 2.139972 2.726756 3.729558 17 H 4.460114 3.567982 2.574976 2.662720 3.793311 18 C 4.265504 3.014642 2.667871 3.749327 4.815199 19 H 5.185166 3.823841 3.302666 4.369166 5.603649 20 C 2.726618 2.139425 2.794667 3.770622 4.122346 21 H 2.662767 2.574709 3.567784 4.459810 4.495689 22 C 3.749384 2.667624 3.014464 4.265185 5.006619 23 H 4.369118 3.302333 3.823608 5.184823 5.911399 6 7 8 9 10 6 C 0.000000 7 H 3.472746 0.000000 8 H 3.922206 2.492886 0.000000 9 H 2.136999 5.007158 4.331998 0.000000 10 H 1.092925 4.331978 5.007225 2.529537 0.000000 11 O 3.566959 4.503143 2.630819 2.574747 4.492546 12 O 2.362193 2.630757 4.503142 4.492553 2.574766 13 C 3.498113 3.410847 3.410574 4.299702 4.299738 14 H 2.690192 3.698526 3.698274 3.395167 3.395254 15 H 4.397088 4.404535 4.404374 5.068071 5.067985 16 C 4.122654 3.425475 2.441491 4.500198 5.109633 17 H 4.495858 4.288033 2.737984 4.349464 5.474240 18 C 5.006777 3.184447 2.573109 5.700546 6.005533 19 H 5.911609 3.840990 2.849702 6.444701 6.947140 20 C 3.729327 2.441372 3.424817 5.109363 4.500044 21 H 3.793222 2.738131 4.287664 5.474088 4.349433 22 C 4.815130 2.573274 3.183914 6.005375 5.700519 23 H 5.603509 2.849718 3.840451 6.946934 6.444606 11 12 13 14 15 11 O 0.000000 12 O 5.358145 0.000000 13 C 3.835067 3.835502 0.000000 14 H 3.515912 3.516442 1.098376 0.000000 15 H 4.653820 4.654043 1.112109 1.759265 0.000000 16 C 3.119731 4.705348 1.519899 2.230184 2.171249 17 H 2.621364 5.502636 2.289423 2.694035 2.738968 18 C 4.189053 5.011233 2.358161 3.316057 2.855298 19 H 4.596667 5.948408 3.394222 4.325355 3.797313 20 C 4.704747 3.119935 1.519966 2.230256 2.171271 21 H 5.502198 2.621816 2.289305 2.694046 2.738524 22 C 5.010774 4.189330 2.358180 3.316082 2.855284 23 H 5.947969 4.596804 3.394225 4.325371 3.797251 16 17 18 19 20 16 C 0.000000 17 H 1.078211 0.000000 18 C 1.409605 2.225020 0.000000 19 H 2.216503 2.678324 1.076485 0.000000 20 C 2.315001 3.357728 2.292061 3.327121 0.000000 21 H 3.357703 4.367903 3.333789 4.334798 1.078226 22 C 2.292095 3.333813 1.411091 2.216254 1.409576 23 H 3.327177 4.334832 2.216296 2.659683 2.216442 21 22 23 21 H 0.000000 22 C 2.225023 0.000000 23 H 2.678310 1.076485 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137241 -1.465104 -0.253705 2 6 0 0.055852 -0.698407 -0.928006 3 6 0 0.055548 0.698139 -0.928193 4 6 0 1.136304 1.465607 -0.253906 5 6 0 2.231570 0.667214 0.392523 6 6 0 2.231959 -0.665944 0.392659 7 1 0 -0.463430 -1.246772 -1.718616 8 1 0 -0.464357 1.246114 -1.718647 9 1 0 3.021691 1.265683 0.852986 10 1 0 3.022419 -1.263854 0.853271 11 8 0 1.159120 2.679334 -0.224856 12 8 0 1.160915 -2.678811 -0.224746 13 6 0 -1.050694 -0.000134 1.401463 14 1 0 -0.003494 0.000260 1.732828 15 1 0 -1.656925 -0.000436 2.333809 16 6 0 -1.463883 1.157221 0.507094 17 1 0 -1.228213 2.183768 0.737749 18 6 0 -2.534861 0.704890 -0.290018 19 1 0 -3.185926 1.328936 -0.877813 20 6 0 -1.463026 -1.157780 0.506960 21 1 0 -1.226981 -2.184135 0.738151 22 6 0 -2.534356 -0.706201 -0.290054 23 1 0 -3.184986 -1.330748 -0.877797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359772 0.9441096 0.6128064 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6462489634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000005 -0.000181 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485272153863E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0012 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 -0.000006362 -0.000006964 0.000010063 2 6 0.000010249 -0.000017971 -0.000002668 3 6 -0.000003152 0.000027354 -0.000007475 4 6 0.000002334 0.000001644 0.000011847 5 6 -0.000001225 -0.000002850 -0.000001457 6 6 0.000000268 0.000003782 -0.000002418 7 1 -0.000010734 -0.000002023 0.000006688 8 1 0.000000476 -0.000000702 -0.000000752 9 1 -0.000001258 0.000000244 0.000003151 10 1 -0.000000825 -0.000000165 0.000002050 11 8 0.000002160 -0.000002619 -0.000006527 12 8 0.000001069 0.000005301 -0.000003258 13 6 0.000007240 -0.000000730 -0.000005029 14 1 0.000001715 -0.000001927 -0.000002578 15 1 0.000000194 0.000000296 -0.000000284 16 6 -0.000054270 -0.000014122 -0.000050356 17 1 0.000005859 -0.000004670 0.000013395 18 6 0.000034718 0.000020608 0.000017996 19 1 0.000002747 0.000004991 0.000006503 20 6 -0.000006358 -0.000006766 0.000011951 21 1 0.000009048 0.000002537 -0.000007649 22 6 0.000006947 -0.000005952 0.000004940 23 1 -0.000000841 0.000000706 0.000001867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054270 RMS 0.000012289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049780 RMS 0.000007326 Search for a saddle point. Step number 31 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 14 15 16 17 19 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11019 -0.00010 0.00208 0.00599 0.00948 Eigenvalues --- 0.01105 0.01756 0.01955 0.02058 0.02271 Eigenvalues --- 0.02409 0.02611 0.02857 0.03373 0.03448 Eigenvalues --- 0.03657 0.03905 0.04050 0.04666 0.05571 Eigenvalues --- 0.05753 0.06019 0.06530 0.07729 0.08153 Eigenvalues --- 0.09025 0.09226 0.10211 0.10347 0.10466 Eigenvalues --- 0.11345 0.13225 0.14254 0.14730 0.15710 Eigenvalues --- 0.16790 0.17453 0.18573 0.21589 0.22709 Eigenvalues --- 0.24647 0.25605 0.25954 0.26090 0.26218 Eigenvalues --- 0.26372 0.26661 0.27382 0.27589 0.28730 Eigenvalues --- 0.32345 0.32713 0.35117 0.36045 0.37455 Eigenvalues --- 0.37628 0.39353 0.45904 0.61473 0.66472 Eigenvalues --- 0.69781 0.82385 0.83803 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.50776 -0.23441 0.19152 -0.18783 -0.18174 D46 D53 D54 D50 D63 1 -0.17119 0.16987 0.16837 0.16804 -0.16421 RFO step: Lambda0=9.027233544D-10 Lambda=-9.96525124D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.09998618 RMS(Int)= 0.02243802 Iteration 2 RMS(Cart)= 0.02589633 RMS(Int)= 0.00263650 Iteration 3 RMS(Cart)= 0.00068596 RMS(Int)= 0.00258040 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00258040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81049 0.00000 0.00000 -0.02662 -0.02453 2.78597 R2 2.83764 0.00000 0.00000 0.00678 0.00907 2.84671 R3 2.29466 -0.00001 0.00000 0.00386 0.00386 2.29852 R4 2.63909 0.00002 0.00000 -0.01860 -0.01882 2.62027 R5 2.06614 0.00000 0.00000 -0.00624 -0.00624 2.05989 R6 2.81036 0.00000 0.00000 0.02174 0.01936 2.82972 R7 2.06612 0.00000 0.00000 0.01125 0.01125 2.07737 R8 4.04396 -0.00001 0.00000 -0.22870 -0.22870 3.81526 R9 2.83768 0.00000 0.00000 -0.00504 -0.00704 2.83063 R10 2.29467 0.00000 0.00000 -0.00247 -0.00247 2.29221 R11 2.51931 0.00000 0.00000 0.00148 0.00173 2.52103 R12 2.06533 0.00000 0.00000 -0.00081 -0.00081 2.06452 R13 2.06533 0.00000 0.00000 -0.00108 -0.00108 2.06425 R14 2.07563 0.00000 0.00000 0.00012 0.00012 2.07575 R15 2.10158 0.00000 0.00000 0.00097 0.00097 2.10255 R16 2.87219 0.00000 0.00000 -0.00260 -0.00198 2.87021 R17 2.87232 -0.00001 0.00000 -0.00817 -0.00864 2.86368 R18 2.03752 0.00000 0.00000 0.00196 0.00196 2.03948 R19 2.66377 -0.00005 0.00000 0.04103 0.04107 2.70483 R20 2.03426 0.00000 0.00000 0.00006 0.00006 2.03433 R21 2.66658 0.00001 0.00000 -0.00625 -0.00632 2.66025 R22 2.03755 0.00000 0.00000 -0.00430 -0.00430 2.03325 R23 2.66371 0.00000 0.00000 -0.01681 -0.01695 2.64676 R24 2.03426 0.00000 0.00000 0.00167 0.00167 2.03593 A1 2.03855 0.00000 0.00000 0.00249 -0.00143 2.03712 A2 2.14154 0.00000 0.00000 0.00526 0.00718 2.14872 A3 2.10304 0.00000 0.00000 -0.00762 -0.00570 2.09734 A4 2.11266 0.00000 0.00000 0.01822 0.00964 2.12230 A5 1.99833 0.00000 0.00000 0.00821 0.00981 2.00814 A6 2.09595 0.00000 0.00000 0.01022 0.01228 2.10823 A7 2.11278 0.00000 0.00000 -0.01344 -0.02303 2.08976 A8 2.09600 0.00000 0.00000 -0.01130 -0.01146 2.08454 A9 1.78707 -0.00002 0.00000 0.04948 0.05091 1.83798 A10 1.99843 0.00000 0.00000 -0.02516 -0.02462 1.97381 A11 1.67215 0.00001 0.00000 0.04673 0.04866 1.72081 A12 1.61056 0.00001 0.00000 0.02276 0.02240 1.63295 A13 2.03852 0.00000 0.00000 0.00728 -0.00635 2.03217 A14 2.14161 0.00000 0.00000 -0.01484 -0.00812 2.13349 A15 2.10300 0.00000 0.00000 0.00738 0.01411 2.11711 A16 2.13169 0.00000 0.00000 -0.00197 -0.01254 2.11914 A17 2.00152 0.00000 0.00000 0.00042 0.00554 2.00706 A18 2.14997 0.00000 0.00000 0.00142 0.00655 2.15651 A19 2.13169 0.00000 0.00000 -0.00303 -0.00931 2.12238 A20 2.00152 0.00000 0.00000 0.00171 0.00485 2.00637 A21 2.14996 0.00000 0.00000 0.00134 0.00447 2.15444 A22 1.84087 0.00000 0.00000 -0.00439 -0.00412 1.83675 A23 2.02243 0.00000 0.00000 0.00329 0.00252 2.02496 A24 2.02245 0.00000 0.00000 -0.00226 -0.00216 2.02029 A25 1.92340 0.00000 0.00000 -0.00122 -0.00139 1.92200 A26 1.92334 0.00000 0.00000 0.00590 0.00475 1.92809 A27 1.73139 0.00000 0.00000 -0.00064 0.00100 1.73239 A28 1.60910 -0.00002 0.00000 0.08171 0.08086 1.68996 A29 1.76454 0.00001 0.00000 0.02323 0.02125 1.78579 A30 1.66227 0.00001 0.00000 0.02011 0.02093 1.68320 A31 2.14085 -0.00001 0.00000 0.04017 0.03429 2.17514 A32 1.87020 0.00001 0.00000 -0.01625 -0.01799 1.85221 A33 2.20502 0.00000 0.00000 -0.07001 -0.07030 2.13472 A34 2.19231 -0.00001 0.00000 0.00568 0.00552 2.19782 A35 1.89720 0.00000 0.00000 0.00001 0.00038 1.89758 A36 2.18941 0.00001 0.00000 -0.00739 -0.00784 2.18157 A37 2.14054 0.00000 0.00000 0.00369 0.00208 2.14262 A38 1.87019 -0.00001 0.00000 0.01886 0.01743 1.88762 A39 2.20505 0.00001 0.00000 0.01187 0.01027 2.21533 A40 1.89718 0.00000 0.00000 -0.00434 -0.00400 1.89318 A41 2.18949 0.00000 0.00000 0.00194 0.00177 2.19126 A42 2.19225 0.00000 0.00000 0.00300 0.00276 2.19501 D1 -0.02295 0.00000 0.00000 0.13809 0.13712 0.11417 D2 2.70917 0.00000 0.00000 0.23375 0.23259 2.94176 D3 3.12980 0.00000 0.00000 0.12401 0.12378 -3.02960 D4 -0.42126 0.00001 0.00000 0.21967 0.21925 -0.20201 D5 0.02330 0.00000 0.00000 -0.16572 -0.16527 -0.14197 D6 -3.11307 0.00000 0.00000 -0.16899 -0.16844 3.00167 D7 -3.12919 0.00000 0.00000 -0.15188 -0.15226 3.00173 D8 0.01762 0.00000 0.00000 -0.15515 -0.15543 -0.13781 D9 -0.00025 0.00000 0.00000 0.10582 0.10494 0.10468 D10 2.71008 0.00000 0.00000 -0.03479 -0.03563 2.67445 D11 -1.82705 0.00000 0.00000 0.01990 0.01955 -1.80750 D12 -2.70982 -0.00001 0.00000 0.00520 0.00467 -2.70514 D13 0.00052 0.00000 0.00000 -0.13541 -0.13590 -0.13538 D14 1.74657 0.00000 0.00000 -0.08072 -0.08071 1.66586 D15 0.02336 0.00000 0.00000 -0.31711 -0.31634 -0.29297 D16 -3.12929 0.00000 0.00000 -0.33631 -0.33596 2.81793 D17 -2.70947 0.00000 0.00000 -0.18688 -0.18716 -2.89663 D18 0.42106 0.00000 0.00000 -0.20609 -0.20678 0.21427 D19 1.91253 -0.00002 0.00000 -0.23031 -0.22990 1.68263 D20 -1.24012 -0.00002 0.00000 -0.24952 -0.24953 -1.48965 D21 0.66200 0.00000 0.00000 0.00698 0.00516 0.66716 D22 2.82464 -0.00001 0.00000 0.07409 0.07179 2.89643 D23 -1.21341 0.00000 0.00000 0.01311 0.01033 -1.20307 D24 -1.49501 0.00001 0.00000 -0.00754 -0.00475 -1.49976 D25 0.66763 0.00000 0.00000 0.05957 0.06188 0.72952 D26 2.91277 0.00000 0.00000 -0.00141 0.00042 2.91319 D27 2.78258 0.00000 0.00000 0.01062 0.01109 2.79366 D28 -1.33797 -0.00001 0.00000 0.07773 0.07772 -1.26025 D29 0.90717 0.00000 0.00000 0.01675 0.01626 0.92343 D30 -0.02356 0.00000 0.00000 0.29495 0.29393 0.27037 D31 3.11287 0.00000 0.00000 0.26787 0.26738 -2.90293 D32 3.12884 0.00000 0.00000 0.31386 0.31351 -2.84084 D33 -0.01792 0.00000 0.00000 0.28678 0.28695 0.26904 D34 0.00010 0.00000 0.00000 -0.05536 -0.05487 -0.05477 D35 3.13602 0.00000 0.00000 -0.05181 -0.05143 3.08459 D36 -3.13589 0.00000 0.00000 -0.02595 -0.02598 3.12132 D37 0.00003 0.00000 0.00000 -0.02240 -0.02254 -0.02250 D38 0.99276 0.00000 0.00000 -0.03664 -0.03542 0.95735 D39 -0.83426 0.00000 0.00000 -0.12796 -0.13014 -0.96440 D40 2.67126 0.00000 0.00000 0.00900 0.00968 2.68094 D41 3.08078 0.00000 0.00000 -0.04103 -0.04013 3.04065 D42 1.25376 0.00000 0.00000 -0.13235 -0.13485 1.11891 D43 -1.52391 0.00000 0.00000 0.00461 0.00497 -1.51894 D44 -1.18453 0.00000 0.00000 -0.03515 -0.03481 -1.21934 D45 -3.01155 0.00000 0.00000 -0.12647 -0.12953 -3.14108 D46 0.49397 0.00000 0.00000 0.01048 0.01029 0.50425 D47 0.83499 0.00000 0.00000 -0.09157 -0.09187 0.74312 D48 -2.67129 0.00000 0.00000 0.00025 -0.00041 -2.67169 D49 -1.25300 0.00000 0.00000 -0.08875 -0.08859 -1.34159 D50 1.52391 0.00000 0.00000 0.00307 0.00287 1.52678 D51 3.01227 0.00000 0.00000 -0.08917 -0.08921 2.92306 D52 -0.49400 0.00000 0.00000 0.00265 0.00225 -0.49175 D53 -1.73755 -0.00002 0.00000 0.07786 0.07807 -1.65948 D54 1.30904 -0.00002 0.00000 0.05843 0.05793 1.36697 D55 2.90623 0.00000 0.00000 -0.01266 -0.01114 2.89509 D56 -0.33036 0.00000 0.00000 -0.03209 -0.03128 -0.36164 D57 0.14580 0.00000 0.00000 0.10048 0.09696 0.24277 D58 -3.09079 0.00000 0.00000 0.08105 0.07682 -3.01397 D59 -0.00006 -0.00001 0.00000 0.03985 0.03914 0.03908 D60 -3.04687 0.00000 0.00000 0.03302 0.03297 -3.01390 D61 3.04673 -0.00001 0.00000 0.02134 0.02013 3.06686 D62 -0.00008 0.00000 0.00000 0.01452 0.01396 0.01388 D63 0.33044 0.00000 0.00000 -0.02734 -0.02707 0.30337 D64 -2.90612 0.00000 0.00000 -0.02058 -0.02096 -2.92708 D65 3.08997 0.00001 0.00000 0.06673 0.06718 -3.12603 D66 -0.14659 0.00000 0.00000 0.07350 0.07329 -0.07330 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.583108 0.001800 NO RMS Displacement 0.119940 0.001200 NO Predicted change in Energy=-5.060373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042022 0.317942 -0.026175 2 6 0 -1.043545 1.056823 -0.696305 3 6 0 -1.098582 2.442194 -0.677979 4 6 0 0.031810 3.222552 -0.081717 5 6 0 0.973187 2.463247 0.802019 6 6 0 1.001060 1.129469 0.805064 7 1 0 -1.600155 0.486025 -1.439663 8 1 0 -1.604906 2.973617 -1.496317 9 1 0 1.640660 3.082637 1.405661 10 1 0 1.708033 0.543501 1.396734 11 8 0 0.203330 4.399130 -0.321670 12 8 0 0.181469 -0.886819 -0.118636 13 6 0 -2.192307 1.805232 1.669405 14 1 0 -1.152340 1.775942 2.021804 15 1 0 -2.809175 1.921674 2.588015 16 6 0 -2.527451 2.901073 0.672549 17 1 0 -2.357803 3.953904 0.838509 18 6 0 -3.634620 2.416059 -0.094042 19 1 0 -4.263150 3.005999 -0.738879 20 6 0 -2.651414 0.601308 0.871777 21 1 0 -2.407624 -0.409007 1.150164 22 6 0 -3.677632 1.012977 0.012065 23 1 0 -4.331933 0.362487 -0.544240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474271 0.000000 3 C 2.497653 1.386585 0.000000 4 C 2.905158 2.494892 1.497422 0.000000 5 C 2.480989 2.879273 2.546187 1.497907 0.000000 6 C 1.506415 2.537675 2.886375 2.471199 1.334073 7 H 2.173234 1.090049 2.158318 3.463511 3.944190 8 H 3.453447 2.151568 1.099296 2.177591 3.491331 9 H 3.499905 3.965746 3.500739 2.195511 1.092496 10 H 2.202530 3.495067 3.973230 3.488962 2.139885 11 O 4.095049 3.586929 2.377294 1.212985 2.367065 12 O 1.216324 2.368989 3.610226 4.112261 3.563336 13 C 3.174783 2.734292 2.666865 3.165742 3.347491 14 H 2.783250 2.813731 2.781297 2.814195 2.545217 15 H 4.187513 3.827815 3.723410 4.109860 4.217741 16 C 3.709848 2.734410 2.018951 2.687393 3.530286 17 H 4.441515 3.532139 2.484077 2.663070 3.649505 18 C 4.233721 2.987291 2.602528 3.754103 4.694362 19 H 5.125241 3.763901 3.214976 4.350337 5.485268 20 C 2.853280 2.291641 2.863895 3.870370 4.075465 21 H 2.813004 2.723750 3.631122 4.544952 4.449824 22 C 3.784225 2.728025 3.028254 4.318678 4.935324 23 H 4.404754 3.364331 3.846769 5.237953 5.862585 6 7 8 9 10 6 C 0.000000 7 H 3.495589 0.000000 8 H 3.935517 2.488241 0.000000 9 H 2.141185 5.033999 4.355119 0.000000 10 H 1.092356 4.358046 5.025015 2.540045 0.000000 11 O 3.549167 4.451388 2.584879 2.604370 4.481396 12 O 2.364395 2.608448 4.471254 4.495476 2.583129 13 C 3.376586 3.428886 3.425196 4.048822 4.108402 14 H 2.556465 3.721046 3.743851 3.144508 3.176689 15 H 4.280700 4.443536 4.386185 4.748349 4.870695 16 C 3.950510 3.339727 2.358036 4.235985 4.901215 17 H 4.388680 4.217853 2.641824 4.131401 5.336055 18 C 4.894204 3.110430 2.529226 5.524673 5.854299 19 H 5.798019 3.732680 2.764240 6.281711 6.802923 20 C 3.691066 2.541888 3.511538 4.986374 4.391321 21 H 3.755679 2.856623 4.369252 5.352145 4.231631 22 C 4.746849 2.588649 3.227309 5.874507 5.580600 23 H 5.554250 2.877439 3.893730 6.846401 6.346758 11 12 13 14 15 11 O 0.000000 12 O 5.289892 0.000000 13 C 4.053612 4.009868 0.000000 14 H 3.769725 3.667536 1.098442 0.000000 15 H 4.866132 4.915032 1.112622 1.756967 0.000000 16 C 3.269528 4.723595 1.518852 2.230995 2.169700 17 H 2.846690 5.549471 2.309669 2.756238 2.719277 18 C 4.325996 5.046994 2.358627 3.323894 2.849422 19 H 4.697267 5.940822 3.395595 4.337228 3.789199 20 C 4.898707 3.349726 1.515395 2.224759 2.171112 21 H 5.665823 2.922595 2.284475 2.666364 2.767803 22 C 5.161325 4.303367 2.362336 3.316363 2.866263 23 H 6.075577 4.702415 3.399961 4.323454 3.815872 16 17 18 19 20 16 C 0.000000 17 H 1.079248 0.000000 18 C 1.431336 2.205648 0.000000 19 H 2.239596 2.648967 1.076519 0.000000 20 C 2.311705 3.365593 2.278776 3.312770 0.000000 21 H 3.346506 4.374312 3.321831 4.321310 1.075950 22 C 2.307393 3.327764 1.407746 2.208820 1.400606 23 H 3.343823 4.325213 2.214968 2.651560 2.210494 21 22 23 21 H 0.000000 22 C 2.220411 0.000000 23 H 2.677531 1.077369 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064734 -1.504702 -0.306129 2 6 0 0.039964 -0.667193 -0.955666 3 6 0 0.076281 0.716715 -0.877565 4 6 0 1.247152 1.393852 -0.235057 5 6 0 2.123678 0.536450 0.625344 6 6 0 2.063362 -0.795132 0.570534 7 1 0 -0.542507 -1.167347 -1.729475 8 1 0 -0.382163 1.315182 -1.677638 9 1 0 2.821952 1.083636 1.262955 10 1 0 2.721616 -1.451641 1.144066 11 8 0 1.499390 2.565579 -0.421508 12 8 0 1.125616 -2.711017 -0.449455 13 6 0 -1.090366 0.054202 1.427252 14 1 0 -0.059716 -0.059319 1.789810 15 1 0 -1.711188 0.172075 2.343010 16 6 0 -1.338211 1.211552 0.475399 17 1 0 -1.101781 2.242687 0.689029 18 6 0 -2.463987 0.834569 -0.324123 19 1 0 -3.042960 1.492088 -0.949705 20 6 0 -1.616596 -1.081265 0.572722 21 1 0 -1.444039 -2.116549 0.809530 22 6 0 -2.601067 -0.565786 -0.279801 23 1 0 -3.288927 -1.146876 -0.871331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1244754 0.9231213 0.6187924 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.0062449677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 -0.002645 0.009992 0.031628 Ang= -3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.506069102075E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0012 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 0.000446405 -0.002603843 0.001930870 2 6 -0.000181600 -0.010011781 0.001512955 3 6 -0.001925195 0.011611627 -0.002730154 4 6 0.001178261 0.001700763 0.001643981 5 6 0.001801121 -0.000243858 -0.000384475 6 6 -0.000298998 0.000224622 -0.000394099 7 1 -0.000552035 -0.000369079 -0.000105514 8 1 0.000571099 -0.000177053 -0.000791974 9 1 0.000388080 -0.000334581 -0.000563189 10 1 -0.000370798 0.000083809 0.000052028 11 8 -0.001095550 -0.000931753 0.001113267 12 8 -0.000415755 0.001571182 0.000496443 13 6 0.001169284 -0.000486920 -0.000736262 14 1 0.000171056 -0.000186312 -0.000210776 15 1 -0.000133905 -0.000208305 -0.000173705 16 6 -0.012418481 -0.000131980 -0.009883241 17 1 0.002571599 -0.000792904 0.003101300 18 6 0.006283674 0.003663582 0.003442001 19 1 0.000687919 0.000999710 0.000965862 20 6 0.001972638 -0.002106341 0.002166370 21 1 0.000829429 0.000002164 -0.000532517 22 6 -0.000612013 -0.001383370 -0.000034810 23 1 -0.000066233 0.000110619 0.000115641 ------------------------------------------------------------------- Cartesian Forces: Max 0.012418481 RMS 0.003028696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010493927 RMS 0.001635989 Search for a saddle point. Step number 32 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 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11000 0.00162 0.00225 0.00614 0.00953 Eigenvalues --- 0.01105 0.01762 0.01956 0.02084 0.02282 Eigenvalues --- 0.02412 0.02619 0.02888 0.03390 0.03450 Eigenvalues --- 0.03677 0.03950 0.04076 0.04687 0.05608 Eigenvalues --- 0.05711 0.06016 0.06547 0.07552 0.08224 Eigenvalues --- 0.08867 0.09208 0.10229 0.10342 0.10475 Eigenvalues --- 0.11404 0.13242 0.14365 0.14749 0.15728 Eigenvalues --- 0.16793 0.17525 0.18620 0.21683 0.22895 Eigenvalues --- 0.24678 0.25614 0.26002 0.26101 0.26225 Eigenvalues --- 0.26374 0.26661 0.27391 0.27599 0.28749 Eigenvalues --- 0.32408 0.32778 0.35160 0.36102 0.37512 Eigenvalues --- 0.37693 0.39353 0.46019 0.61550 0.66492 Eigenvalues --- 0.69831 0.82410 0.83814 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.51543 -0.23313 0.19403 -0.18436 -0.18222 D50 D46 D53 D54 D63 1 0.16950 -0.16914 0.16612 0.16596 -0.16314 RFO step: Lambda0=1.655038286D-04 Lambda=-2.95172140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04991462 RMS(Int)= 0.00154079 Iteration 2 RMS(Cart)= 0.00202708 RMS(Int)= 0.00059582 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00059581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78597 0.00098 0.00000 0.00952 0.00996 2.79593 R2 2.84671 0.00010 0.00000 -0.00525 -0.00479 2.84193 R3 2.29852 -0.00164 0.00000 -0.00298 -0.00298 2.29554 R4 2.62027 0.01049 0.00000 0.02436 0.02433 2.64459 R5 2.05989 0.00055 0.00000 0.00244 0.00244 2.06234 R6 2.82972 0.00177 0.00000 -0.00189 -0.00238 2.82734 R7 2.07737 0.00024 0.00000 -0.00707 -0.00707 2.07030 R8 3.81526 -0.00163 0.00000 0.09070 0.09070 3.90597 R9 2.83063 0.00116 0.00000 0.00439 0.00397 2.83460 R10 2.29221 -0.00128 0.00000 -0.00036 -0.00036 2.29185 R11 2.52103 0.00053 0.00000 -0.00124 -0.00120 2.51984 R12 2.06452 -0.00026 0.00000 -0.00001 -0.00001 2.06450 R13 2.06425 -0.00026 0.00000 0.00036 0.00036 2.06461 R14 2.07575 0.00010 0.00000 -0.00043 -0.00043 2.07532 R15 2.10255 -0.00009 0.00000 -0.00085 -0.00085 2.10170 R16 2.87021 0.00159 0.00000 0.01116 0.01126 2.88148 R17 2.86368 -0.00111 0.00000 -0.00068 -0.00089 2.86279 R18 2.03948 0.00011 0.00000 -0.00084 -0.00084 2.03865 R19 2.70483 -0.00855 0.00000 -0.03751 -0.03758 2.66725 R20 2.03433 -0.00043 0.00000 -0.00006 -0.00006 2.03426 R21 2.66025 0.00318 0.00000 0.00894 0.00902 2.66928 R22 2.03325 0.00005 0.00000 0.00093 0.00093 2.03419 R23 2.64676 0.00132 0.00000 0.00733 0.00744 2.65420 R24 2.03593 -0.00009 0.00000 -0.00136 -0.00136 2.03458 A1 2.03712 0.00001 0.00000 0.00180 0.00103 2.03815 A2 2.14872 0.00003 0.00000 -0.00359 -0.00325 2.14547 A3 2.09734 -0.00005 0.00000 0.00182 0.00217 2.09951 A4 2.12230 -0.00095 0.00000 0.00127 -0.00015 2.12214 A5 2.00814 0.00035 0.00000 -0.00025 0.00030 2.00845 A6 2.10823 0.00071 0.00000 -0.00666 -0.00606 2.10217 A7 2.08976 -0.00092 0.00000 0.00725 0.00531 2.09506 A8 2.08454 0.00115 0.00000 0.00824 0.00835 2.09289 A9 1.83798 -0.00443 0.00000 -0.02944 -0.02904 1.80894 A10 1.97381 0.00019 0.00000 0.01063 0.01094 1.98475 A11 1.72081 0.00254 0.00000 -0.01657 -0.01626 1.70455 A12 1.63295 0.00154 0.00000 -0.00032 -0.00037 1.63258 A13 2.03217 -0.00014 0.00000 0.01144 0.00873 2.04090 A14 2.13349 -0.00023 0.00000 -0.00374 -0.00239 2.13110 A15 2.11711 0.00037 0.00000 -0.00761 -0.00625 2.11086 A16 2.11914 0.00100 0.00000 0.01122 0.00908 2.12822 A17 2.00706 -0.00028 0.00000 -0.00406 -0.00309 2.00398 A18 2.15651 -0.00070 0.00000 -0.00657 -0.00559 2.15093 A19 2.12238 0.00155 0.00000 0.00881 0.00759 2.12997 A20 2.00637 -0.00084 0.00000 -0.00467 -0.00407 2.00231 A21 2.15444 -0.00071 0.00000 -0.00413 -0.00353 2.15091 A22 1.83675 0.00028 0.00000 0.00194 0.00196 1.83871 A23 2.02496 -0.00007 0.00000 -0.00158 -0.00175 2.02320 A24 2.02029 -0.00095 0.00000 -0.00018 0.00009 2.02039 A25 1.92200 -0.00035 0.00000 -0.00254 -0.00247 1.91953 A26 1.92809 0.00012 0.00000 -0.00093 -0.00130 1.92679 A27 1.73239 0.00096 0.00000 0.00295 0.00311 1.73550 A28 1.68996 -0.00380 0.00000 -0.03975 -0.04026 1.64970 A29 1.78579 0.00200 0.00000 -0.00413 -0.00609 1.77970 A30 1.68320 0.00096 0.00000 0.00086 0.00088 1.68408 A31 2.17514 -0.00145 0.00000 -0.04918 -0.05051 2.12463 A32 1.85221 0.00088 0.00000 0.00845 0.00833 1.86054 A33 2.13472 0.00088 0.00000 0.06301 0.06352 2.19824 A34 2.19782 -0.00162 0.00000 -0.00838 -0.00830 2.18953 A35 1.89758 0.00055 0.00000 0.00253 0.00238 1.89996 A36 2.18157 0.00108 0.00000 0.00701 0.00699 2.18856 A37 2.14262 0.00095 0.00000 0.00614 0.00622 2.14884 A38 1.88762 -0.00231 0.00000 -0.01100 -0.01119 1.87643 A39 2.21533 0.00146 0.00000 0.00173 0.00174 2.21707 A40 1.89318 0.00002 0.00000 0.00369 0.00376 1.89693 A41 2.19126 -0.00010 0.00000 -0.00394 -0.00396 2.18730 A42 2.19501 0.00002 0.00000 0.00018 0.00013 2.19514 D1 0.11417 -0.00107 0.00000 -0.05956 -0.05951 0.05466 D2 2.94176 -0.00058 0.00000 -0.08006 -0.08020 2.86156 D3 -3.02960 -0.00053 0.00000 -0.04682 -0.04672 -3.07632 D4 -0.20201 -0.00005 0.00000 -0.06733 -0.06741 -0.26942 D5 -0.14197 0.00083 0.00000 0.06100 0.06116 -0.08081 D6 3.00167 0.00047 0.00000 0.06006 0.06011 3.06179 D7 3.00173 0.00032 0.00000 0.04867 0.04873 3.05047 D8 -0.13781 -0.00005 0.00000 0.04773 0.04769 -0.09012 D9 0.10468 -0.00038 0.00000 -0.04008 -0.04021 0.06448 D10 2.67445 0.00050 0.00000 0.01374 0.01348 2.68793 D11 -1.80750 0.00001 0.00000 -0.00219 -0.00235 -1.80985 D12 -2.70514 -0.00081 0.00000 -0.01966 -0.01962 -2.72477 D13 -0.13538 0.00007 0.00000 0.03416 0.03407 -0.10131 D14 1.66586 -0.00042 0.00000 0.01823 0.01824 1.68410 D15 -0.29297 0.00190 0.00000 0.13628 0.13615 -0.15683 D16 2.81793 0.00180 0.00000 0.13966 0.13947 2.95740 D17 -2.89663 0.00075 0.00000 0.08632 0.08624 -2.81039 D18 0.21427 0.00065 0.00000 0.08970 0.08956 0.30384 D19 1.68263 -0.00215 0.00000 0.09191 0.09186 1.77449 D20 -1.48965 -0.00224 0.00000 0.09528 0.09518 -1.39447 D21 0.66716 0.00005 0.00000 0.00397 0.00358 0.67075 D22 2.89643 -0.00226 0.00000 -0.06476 -0.06523 2.83120 D23 -1.20307 -0.00042 0.00000 0.00139 0.00101 -1.20206 D24 -1.49976 0.00159 0.00000 0.01401 0.01444 -1.48532 D25 0.72952 -0.00072 0.00000 -0.05472 -0.05438 0.67513 D26 2.91319 0.00113 0.00000 0.01143 0.01186 2.92506 D27 2.79366 0.00076 0.00000 0.00547 0.00551 2.79918 D28 -1.26025 -0.00155 0.00000 -0.06326 -0.06331 -1.32356 D29 0.92343 0.00029 0.00000 0.00289 0.00294 0.92637 D30 0.27037 -0.00162 0.00000 -0.13579 -0.13614 0.13423 D31 -2.90293 -0.00088 0.00000 -0.11576 -0.11593 -3.01887 D32 -2.84084 -0.00151 0.00000 -0.13920 -0.13949 -2.98033 D33 0.26904 -0.00077 0.00000 -0.11917 -0.11928 0.14975 D34 -0.05477 0.00044 0.00000 0.03886 0.03881 -0.01596 D35 3.08459 0.00084 0.00000 0.03988 0.03995 3.12454 D36 3.12132 -0.00038 0.00000 0.01699 0.01680 3.13812 D37 -0.02250 0.00002 0.00000 0.01800 0.01794 -0.00457 D38 0.95735 -0.00015 0.00000 0.00028 0.00091 0.95826 D39 -0.96440 0.00081 0.00000 0.05522 0.05399 -0.91041 D40 2.68094 -0.00017 0.00000 -0.00978 -0.00951 2.67143 D41 3.04065 -0.00010 0.00000 -0.00022 0.00039 3.04104 D42 1.11891 0.00087 0.00000 0.05472 0.05346 1.17237 D43 -1.51894 -0.00012 0.00000 -0.01028 -0.01003 -1.52898 D44 -1.21934 0.00038 0.00000 -0.00074 -0.00046 -1.21980 D45 -3.14108 0.00135 0.00000 0.05420 0.05262 -3.08847 D46 0.50425 0.00036 0.00000 -0.01079 -0.01088 0.49337 D47 0.74312 -0.00016 0.00000 0.01849 0.01841 0.76153 D48 -2.67169 0.00037 0.00000 0.00738 0.00716 -2.66453 D49 -1.34159 0.00005 0.00000 0.01678 0.01676 -1.32483 D50 1.52678 0.00058 0.00000 0.00567 0.00551 1.53230 D51 2.92306 -0.00008 0.00000 0.01851 0.01848 2.94154 D52 -0.49175 0.00045 0.00000 0.00741 0.00724 -0.48451 D53 -1.65948 -0.00289 0.00000 -0.03167 -0.03179 -1.69127 D54 1.36697 -0.00272 0.00000 -0.02038 -0.02080 1.34617 D55 2.89509 0.00067 0.00000 0.00858 0.00907 2.90416 D56 -0.36164 0.00083 0.00000 0.01987 0.02006 -0.34158 D57 0.24277 0.00054 0.00000 -0.01491 -0.01596 0.22680 D58 -3.01397 0.00071 0.00000 -0.00361 -0.00497 -3.01894 D59 0.03908 -0.00078 0.00000 -0.01750 -0.01779 0.02129 D60 -3.01390 -0.00009 0.00000 -0.01687 -0.01693 -3.03083 D61 3.06686 -0.00083 0.00000 -0.00759 -0.00805 3.05881 D62 0.01388 -0.00015 0.00000 -0.00696 -0.00719 0.00669 D63 0.30337 0.00048 0.00000 0.00792 0.00806 0.31143 D64 -2.92708 -0.00022 0.00000 0.00703 0.00694 -2.92014 D65 -3.12603 0.00090 0.00000 -0.00303 -0.00298 -3.12901 D66 -0.07330 0.00020 0.00000 -0.00392 -0.00410 -0.07740 Item Value Threshold Converged? Maximum Force 0.010494 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.249068 0.001800 NO RMS Displacement 0.049860 0.001200 NO Predicted change in Energy=-1.713252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015442 0.305441 0.036564 2 6 0 -1.052689 1.045876 -0.670467 3 6 0 -1.086387 2.444811 -0.688589 4 6 0 0.018041 3.228878 -0.052994 5 6 0 1.016063 2.459819 0.760961 6 6 0 1.021282 1.126824 0.795036 7 1 0 -1.595088 0.469863 -1.422158 8 1 0 -1.580082 2.968777 -1.514401 9 1 0 1.734960 3.075606 1.306420 10 1 0 1.747465 0.545267 1.367838 11 8 0 0.128396 4.426973 -0.205521 12 8 0 0.105974 -0.905702 0.013166 13 6 0 -2.198033 1.806828 1.646227 14 1 0 -1.154234 1.801518 1.987587 15 1 0 -2.809797 1.893097 2.571010 16 6 0 -2.573703 2.914327 0.667775 17 1 0 -2.365494 3.951785 0.877895 18 6 0 -3.651260 2.424669 -0.101180 19 1 0 -4.286132 3.018751 -0.735864 20 6 0 -2.632057 0.602260 0.836512 21 1 0 -2.374642 -0.408664 1.102035 22 6 0 -3.673820 1.015263 -0.010188 23 1 0 -4.325271 0.365699 -0.569522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479541 0.000000 3 C 2.513320 1.399457 0.000000 4 C 2.924810 2.508631 1.496163 0.000000 5 C 2.483412 2.885819 2.553765 1.500007 0.000000 6 C 1.503883 2.540788 2.894909 2.478765 1.333440 7 H 2.179155 1.091343 2.167330 3.476918 3.942593 8 H 3.470526 2.165160 1.095555 2.181137 3.489452 9 H 3.499013 3.974779 3.512544 2.195292 1.092489 10 H 2.197660 3.499451 3.983450 3.494487 2.137465 11 O 4.130181 3.611502 2.374452 1.212796 2.364685 12 O 1.214747 2.370340 3.624931 4.136044 3.565696 13 C 3.121642 2.694055 2.663483 3.133777 3.397132 14 H 2.722660 2.765241 2.753243 2.752372 2.578403 15 H 4.114128 3.783171 3.728206 4.082447 4.270206 16 C 3.729395 2.755990 2.066949 2.708429 3.619624 17 H 4.435372 3.544741 2.522094 2.659020 3.697914 18 C 4.237312 2.996286 2.631355 3.756707 4.746412 19 H 5.144146 3.788360 3.251155 4.363069 5.537704 20 C 2.781595 2.227596 2.847810 3.835800 4.094510 21 H 2.712504 2.646698 3.606695 4.504524 4.454370 22 C 3.757218 2.703189 3.032926 4.304853 4.967536 23 H 4.383236 3.344043 3.850617 5.227710 5.889429 6 7 8 9 10 6 C 0.000000 7 H 3.491839 0.000000 8 H 3.936163 2.500661 0.000000 9 H 2.137428 5.032321 4.354072 0.000000 10 H 1.092545 4.354587 5.025264 2.531115 0.000000 11 O 3.562210 4.484342 2.599692 2.587123 4.490488 12 O 2.362260 2.616476 4.493088 4.491872 2.575838 13 C 3.398664 3.400883 3.423676 4.146529 4.151625 14 H 2.571042 3.687007 3.715879 3.230283 3.222129 15 H 4.291669 4.409820 4.399986 4.863367 4.902337 16 C 4.016874 3.361683 2.398362 4.358722 4.977452 17 H 4.411068 4.243531 2.703009 4.214861 5.362914 18 C 4.931557 3.129552 2.565741 5.605036 5.902237 19 H 5.838808 3.769556 2.816261 6.358279 6.851860 20 C 3.691039 2.488860 3.497691 5.040743 4.412003 21 H 3.739555 2.784073 4.345592 5.391729 4.239387 22 C 4.764956 2.571429 3.234596 5.935770 5.613393 23 H 5.570184 2.862121 3.899343 6.898489 6.376812 11 12 13 14 15 11 O 0.000000 12 O 5.337204 0.000000 13 C 3.963130 3.915758 0.000000 14 H 3.653474 3.579875 1.098213 0.000000 15 H 4.771020 4.783050 1.112170 1.757743 0.000000 16 C 3.217465 4.711879 1.524811 2.234981 2.172776 17 H 2.760269 5.518251 2.284561 2.705959 2.702266 18 C 4.278541 5.022077 2.355213 3.314575 2.851531 19 H 4.663948 5.937422 3.391648 4.325232 3.792372 20 C 4.830565 3.232440 1.514925 2.224220 2.169409 21 H 5.599847 2.754295 2.288175 2.675539 2.765023 22 C 5.112217 4.239988 2.355469 3.310229 2.860019 23 H 6.038343 4.646711 3.392866 4.319243 3.806908 16 17 18 19 20 16 C 0.000000 17 H 1.078805 0.000000 18 C 1.411449 2.223481 0.000000 19 H 2.216647 2.676495 1.076485 0.000000 20 C 2.318950 3.360370 2.288933 3.323817 0.000000 21 H 3.357153 4.366216 3.332455 4.333456 1.076445 22 C 2.297028 3.335202 1.412521 2.217092 1.404543 23 H 3.330826 4.335408 2.216527 2.658550 2.213564 21 22 23 21 H 0.000000 22 C 2.225414 0.000000 23 H 2.683038 1.076651 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058145 -1.507971 -0.288437 2 6 0 0.029647 -0.675629 -0.950585 3 6 0 0.076119 0.722268 -0.903611 4 6 0 1.227821 1.411553 -0.242572 5 6 0 2.185383 0.549662 0.525699 6 6 0 2.114365 -0.781597 0.497974 7 1 0 -0.549789 -1.184026 -1.723123 8 1 0 -0.392091 1.311548 -1.699708 9 1 0 2.941958 1.097308 1.092454 10 1 0 2.809722 -1.429732 1.036541 11 8 0 1.405711 2.607230 -0.340475 12 8 0 1.078911 -2.719885 -0.368715 13 6 0 -1.055028 0.040223 1.409281 14 1 0 -0.011046 -0.040512 1.740423 15 1 0 -1.654790 0.117889 2.342648 16 6 0 -1.372938 1.211858 0.486646 17 1 0 -1.104205 2.224807 0.742650 18 6 0 -2.481800 0.820885 -0.294221 19 1 0 -3.085683 1.479199 -0.894860 20 6 0 -1.562697 -1.098482 0.548688 21 1 0 -1.361958 -2.133739 0.764746 22 6 0 -2.584561 -0.587656 -0.268375 23 1 0 -3.275830 -1.172182 -0.851173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1255230 0.9364837 0.6160028 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3544401426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000560 -0.006205 -0.004591 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.490342033305E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 1.0012 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 -0.000021222 0.000653851 -0.000570025 2 6 -0.000309077 0.003278754 0.000271501 3 6 0.001569830 -0.003564495 -0.000412296 4 6 -0.000039386 -0.000807816 -0.000630561 5 6 -0.000166103 0.000052961 -0.000105846 6 6 -0.000109814 0.000009096 0.000189743 7 1 0.000434574 0.000250382 -0.000272732 8 1 -0.000117379 -0.000417429 -0.000108527 9 1 0.000310328 0.000069914 -0.000345758 10 1 0.000223674 -0.000027074 -0.000177275 11 8 -0.000468352 0.000504757 0.000858488 12 8 -0.000316106 -0.000370367 0.000434196 13 6 0.000103714 0.000321543 0.000437156 14 1 -0.000146895 0.000126124 0.000216510 15 1 -0.000102161 -0.000070546 -0.000034456 16 6 0.000515888 -0.000154671 0.002445087 17 1 0.000094871 0.000182673 -0.000664089 18 6 -0.000921559 0.000034171 -0.001036287 19 1 -0.000281771 -0.000036452 0.000048540 20 6 -0.000244831 0.000369263 -0.000979023 21 1 -0.000259823 0.000005356 0.000233694 22 6 0.000234541 -0.000386525 0.000228628 23 1 0.000017059 -0.000023472 -0.000026667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564495 RMS 0.000773847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003556640 RMS 0.000428874 Search for a saddle point. Step number 33 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 15 16 20 24 25 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11121 -0.00020 0.00222 0.00644 0.00989 Eigenvalues --- 0.01151 0.01763 0.01968 0.02104 0.02303 Eigenvalues --- 0.02399 0.02617 0.02947 0.03404 0.03450 Eigenvalues --- 0.03697 0.03991 0.04066 0.04691 0.05601 Eigenvalues --- 0.05713 0.06017 0.06604 0.07588 0.08241 Eigenvalues --- 0.08917 0.09211 0.10233 0.10344 0.10472 Eigenvalues --- 0.11380 0.13270 0.14336 0.14762 0.15701 Eigenvalues --- 0.16815 0.17571 0.18658 0.21773 0.22982 Eigenvalues --- 0.24702 0.25611 0.25995 0.26102 0.26232 Eigenvalues --- 0.26378 0.26660 0.27390 0.27609 0.28744 Eigenvalues --- 0.32415 0.32757 0.35204 0.36114 0.37507 Eigenvalues --- 0.37711 0.39341 0.46211 0.61624 0.66463 Eigenvalues --- 0.69861 0.82406 0.83816 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 0.52729 -0.23476 0.19157 -0.18325 -0.18055 D46 D50 D53 D54 D63 1 -0.17039 0.16703 0.16420 0.16348 -0.16123 RFO step: Lambda0=2.187534554D-05 Lambda=-1.74900156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.09873186 RMS(Int)= 0.01008264 Iteration 2 RMS(Cart)= 0.01097184 RMS(Int)= 0.00182369 Iteration 3 RMS(Cart)= 0.00013139 RMS(Int)= 0.00181987 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00181987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79593 -0.00026 0.00000 0.02412 0.02559 2.82152 R2 2.84193 -0.00008 0.00000 -0.00818 -0.00686 2.83507 R3 2.29554 0.00034 0.00000 -0.00058 -0.00058 2.29496 R4 2.64459 -0.00356 0.00000 -0.02356 -0.02345 2.62114 R5 2.06234 -0.00016 0.00000 0.00799 0.00799 2.07032 R6 2.82734 -0.00031 0.00000 -0.03260 -0.03393 2.79340 R7 2.07030 -0.00006 0.00000 -0.00547 -0.00547 2.06483 R8 3.90597 0.00137 0.00000 0.23844 0.23844 4.14441 R9 2.83460 -0.00031 0.00000 0.00554 0.00408 2.83868 R10 2.29185 0.00035 0.00000 0.00623 0.00623 2.29809 R11 2.51984 -0.00024 0.00000 -0.00066 -0.00078 2.51906 R12 2.06450 0.00007 0.00000 0.00151 0.00151 2.06601 R13 2.06461 0.00007 0.00000 0.00123 0.00123 2.06584 R14 2.07532 -0.00007 0.00000 -0.00070 -0.00070 2.07462 R15 2.10170 0.00002 0.00000 0.00023 0.00023 2.10192 R16 2.88148 -0.00026 0.00000 -0.02407 -0.02381 2.85767 R17 2.86279 0.00044 0.00000 0.02200 0.02282 2.88561 R18 2.03865 0.00006 0.00000 -0.00136 -0.00136 2.03729 R19 2.66725 0.00141 0.00000 0.00937 0.00944 2.67669 R20 2.03426 0.00012 0.00000 -0.00023 -0.00023 2.03403 R21 2.66928 -0.00005 0.00000 -0.00803 -0.00872 2.66055 R22 2.03419 -0.00001 0.00000 0.00610 0.00610 2.04029 R23 2.65420 -0.00041 0.00000 0.01802 0.01748 2.67168 R24 2.03458 0.00002 0.00000 -0.00026 -0.00026 2.03432 A1 2.03815 0.00005 0.00000 0.00356 0.00207 2.04022 A2 2.14547 -0.00006 0.00000 -0.00977 -0.00903 2.13644 A3 2.09951 0.00000 0.00000 0.00627 0.00700 2.10651 A4 2.12214 0.00039 0.00000 -0.01261 -0.01904 2.10310 A5 2.00845 -0.00015 0.00000 -0.02042 -0.02290 1.98555 A6 2.10217 -0.00028 0.00000 -0.01259 -0.01454 2.08763 A7 2.09506 0.00022 0.00000 0.03533 0.02935 2.12441 A8 2.09289 -0.00026 0.00000 0.00211 0.00022 2.09311 A9 1.80894 0.00047 0.00000 -0.04034 -0.03937 1.76957 A10 1.98475 0.00004 0.00000 0.02479 0.02339 2.00814 A11 1.70455 -0.00017 0.00000 -0.04553 -0.04387 1.66068 A12 1.63258 -0.00034 0.00000 -0.04049 -0.04068 1.59189 A13 2.04090 0.00017 0.00000 0.00295 -0.00461 2.03629 A14 2.13110 0.00004 0.00000 0.01590 0.01951 2.15060 A15 2.11086 -0.00021 0.00000 -0.01818 -0.01457 2.09629 A16 2.12822 -0.00034 0.00000 0.00692 0.00091 2.12913 A17 2.00398 0.00012 0.00000 -0.00569 -0.00268 2.00130 A18 2.15093 0.00022 0.00000 -0.00120 0.00180 2.15272 A19 2.12997 -0.00045 0.00000 0.00200 -0.00123 2.12874 A20 2.00231 0.00025 0.00000 -0.00069 0.00092 2.00323 A21 2.15091 0.00021 0.00000 -0.00131 0.00030 2.15121 A22 1.83871 -0.00008 0.00000 0.00380 0.00406 1.84278 A23 2.02320 0.00007 0.00000 0.00486 0.00437 2.02757 A24 2.02039 0.00021 0.00000 0.00450 0.00304 2.02342 A25 1.91953 0.00009 0.00000 0.00661 0.00598 1.92552 A26 1.92679 0.00000 0.00000 -0.00567 -0.00534 1.92145 A27 1.73550 -0.00028 0.00000 -0.01474 -0.01280 1.72269 A28 1.64970 0.00078 0.00000 -0.06302 -0.06223 1.58747 A29 1.77970 -0.00040 0.00000 -0.02134 -0.02030 1.75940 A30 1.68408 -0.00023 0.00000 -0.04092 -0.04049 1.64358 A31 2.12463 0.00015 0.00000 0.05573 0.05333 2.17795 A32 1.86054 0.00000 0.00000 0.01852 0.01612 1.87666 A33 2.19824 -0.00017 0.00000 -0.01607 -0.02016 2.17808 A34 2.18953 0.00026 0.00000 0.00750 0.00681 2.19634 A35 1.89996 -0.00022 0.00000 -0.00898 -0.00785 1.89211 A36 2.18856 -0.00003 0.00000 0.00289 0.00240 2.19096 A37 2.14884 -0.00025 0.00000 -0.01727 -0.02265 2.12619 A38 1.87643 0.00049 0.00000 -0.00772 -0.01002 1.86641 A39 2.21707 -0.00029 0.00000 -0.02040 -0.02556 2.19151 A40 1.89693 -0.00004 0.00000 -0.00237 -0.00177 1.89516 A41 2.18730 0.00004 0.00000 0.00676 0.00642 2.19372 A42 2.19514 0.00001 0.00000 -0.00521 -0.00546 2.18968 D1 0.05466 -0.00015 0.00000 -0.07032 -0.07200 -0.01734 D2 2.86156 -0.00033 0.00000 -0.21912 -0.21959 2.64197 D3 -3.07632 -0.00020 0.00000 -0.07650 -0.07772 3.12915 D4 -0.26942 -0.00038 0.00000 -0.22530 -0.22531 -0.49473 D5 -0.08081 0.00018 0.00000 0.13433 0.13368 0.05287 D6 3.06179 0.00024 0.00000 0.13670 0.13687 -3.08453 D7 3.05047 0.00022 0.00000 0.14023 0.13919 -3.09353 D8 -0.09012 0.00029 0.00000 0.14260 0.14238 0.05226 D9 0.06448 -0.00001 0.00000 -0.12444 -0.12486 -0.06038 D10 2.68793 0.00000 0.00000 0.01810 0.01774 2.70567 D11 -1.80985 -0.00021 0.00000 -0.05611 -0.05562 -1.86546 D12 -2.72477 0.00015 0.00000 0.03367 0.03288 -2.69189 D13 -0.10131 0.00015 0.00000 0.17621 0.17548 0.07417 D14 1.68410 -0.00006 0.00000 0.10200 0.10212 1.78622 D15 -0.15683 0.00016 0.00000 0.25775 0.25856 0.10174 D16 2.95740 0.00024 0.00000 0.28551 0.28703 -3.03876 D17 -2.81039 0.00024 0.00000 0.13016 0.12906 -2.68133 D18 0.30384 0.00032 0.00000 0.15792 0.15753 0.46136 D19 1.77449 0.00069 0.00000 0.19126 0.19100 1.96549 D20 -1.39447 0.00077 0.00000 0.21902 0.21947 -1.17500 D21 0.67075 0.00006 0.00000 -0.00799 -0.00899 0.66176 D22 2.83120 0.00037 0.00000 0.02602 0.02513 2.85633 D23 -1.20206 -0.00002 0.00000 -0.01286 -0.01500 -1.21706 D24 -1.48532 -0.00026 0.00000 -0.01577 -0.01407 -1.49939 D25 0.67513 0.00004 0.00000 0.01824 0.02004 0.69517 D26 2.92506 -0.00035 0.00000 -0.02064 -0.02008 2.90498 D27 2.79918 -0.00022 0.00000 -0.02797 -0.02763 2.77155 D28 -1.32356 0.00008 0.00000 0.00605 0.00649 -1.31707 D29 0.92637 -0.00031 0.00000 -0.03283 -0.03364 0.89273 D30 0.13423 -0.00023 0.00000 -0.20189 -0.20078 -0.06655 D31 -3.01887 -0.00031 0.00000 -0.19841 -0.19769 3.06663 D32 -2.98033 -0.00031 0.00000 -0.22987 -0.22887 3.07398 D33 0.14975 -0.00039 0.00000 -0.22639 -0.22578 -0.07602 D34 -0.01596 0.00002 0.00000 0.00601 0.00666 -0.00930 D35 3.12454 -0.00004 0.00000 0.00344 0.00320 3.12774 D36 3.13812 0.00011 0.00000 0.00226 0.00332 3.14144 D37 -0.00457 0.00005 0.00000 -0.00032 -0.00014 -0.00470 D38 0.95826 0.00011 0.00000 0.07361 0.07327 1.03153 D39 -0.91041 0.00003 0.00000 0.12647 0.12888 -0.78153 D40 2.67143 0.00011 0.00000 0.01319 0.01252 2.68395 D41 3.04104 0.00012 0.00000 0.08698 0.08630 3.12733 D42 1.17237 0.00003 0.00000 0.13984 0.14191 1.31427 D43 -1.52898 0.00012 0.00000 0.02656 0.02555 -1.50342 D44 -1.21980 0.00002 0.00000 0.07585 0.07622 -1.14357 D45 -3.08847 -0.00007 0.00000 0.12871 0.13183 -2.95663 D46 0.49337 0.00002 0.00000 0.01543 0.01548 0.50885 D47 0.76153 0.00007 0.00000 0.12575 0.12533 0.88685 D48 -2.66453 -0.00014 0.00000 -0.03115 -0.03074 -2.69527 D49 -1.32483 0.00003 0.00000 0.12194 0.12197 -1.20287 D50 1.53230 -0.00017 0.00000 -0.03496 -0.03410 1.49819 D51 2.94154 0.00007 0.00000 0.12380 0.12334 3.06488 D52 -0.48451 -0.00014 0.00000 -0.03311 -0.03273 -0.51724 D53 -1.69127 0.00048 0.00000 -0.08183 -0.08232 -1.77359 D54 1.34617 0.00053 0.00000 -0.06757 -0.06753 1.27864 D55 2.90416 -0.00027 0.00000 -0.00534 -0.00593 2.89823 D56 -0.34158 -0.00022 0.00000 0.00892 0.00886 -0.33272 D57 0.22680 -0.00029 0.00000 -0.14884 -0.14624 0.08056 D58 -3.01894 -0.00024 0.00000 -0.13458 -0.13145 3.13279 D59 0.02129 0.00014 0.00000 -0.03857 -0.03803 -0.01674 D60 -3.03083 0.00000 0.00000 -0.02868 -0.02857 -3.05940 D61 3.05881 0.00021 0.00000 -0.02397 -0.02296 3.03584 D62 0.00669 0.00007 0.00000 -0.01409 -0.01351 -0.00682 D63 0.31143 -0.00004 0.00000 0.04441 0.04364 0.35507 D64 -2.92014 0.00010 0.00000 0.03524 0.03497 -2.88517 D65 -3.12901 -0.00024 0.00000 -0.11964 -0.11915 3.03503 D66 -0.07740 -0.00010 0.00000 -0.12881 -0.12781 -0.20521 Item Value Threshold Converged? Maximum Force 0.003557 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.449541 0.001800 NO RMS Displacement 0.105270 0.001200 NO Predicted change in Energy=-1.742168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009172 0.283066 0.131245 2 6 0 -1.072508 1.017253 -0.590029 3 6 0 -1.048256 2.401509 -0.674591 4 6 0 -0.006270 3.203289 0.001062 5 6 0 1.101803 2.441811 0.671010 6 6 0 1.111012 1.109925 0.725397 7 1 0 -1.545398 0.434343 -1.388064 8 1 0 -1.559498 2.906395 -1.497775 9 1 0 1.892223 3.066063 1.096242 10 1 0 1.912558 0.534708 1.196273 11 8 0 -0.016803 4.418935 0.032366 12 8 0 0.015746 -0.926711 0.237340 13 6 0 -2.251874 1.832230 1.656590 14 1 0 -1.224367 1.867867 2.041578 15 1 0 -2.907649 1.829320 2.554999 16 6 0 -2.651606 2.948625 0.718154 17 1 0 -2.434318 3.992654 0.876450 18 6 0 -3.685029 2.455481 -0.115608 19 1 0 -4.327951 3.050289 -0.741239 20 6 0 -2.587593 0.643929 0.758279 21 1 0 -2.372131 -0.371909 1.053818 22 6 0 -3.652633 1.048428 -0.078906 23 1 0 -4.269695 0.390467 -0.666448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493084 0.000000 3 C 2.501065 1.387048 0.000000 4 C 2.923164 2.502999 1.478206 0.000000 5 C 2.478985 2.889154 2.536734 1.502167 0.000000 6 C 1.500254 2.550822 2.879339 2.480958 1.333028 7 H 2.178962 1.095568 2.150799 3.459140 3.908630 8 H 3.463566 2.151748 1.092662 2.178802 3.464389 9 H 3.496022 3.978789 3.496269 2.196024 1.093287 10 H 2.195561 3.512029 3.968815 3.497393 2.137818 11 O 4.137132 3.615705 2.373540 1.216094 2.359696 12 O 1.214438 2.376517 3.611200 4.136812 3.565744 13 C 3.136705 2.665031 2.684619 3.108588 3.548254 14 H 2.771747 2.769830 2.773691 2.725953 2.760242 15 H 4.095526 3.730737 3.770278 4.102242 4.472166 16 C 3.811745 2.816929 2.193127 2.752613 3.787765 17 H 4.504111 3.585819 2.618901 2.699041 3.866714 18 C 4.292719 3.019741 2.695913 3.755809 4.851053 19 H 5.218178 3.841094 3.343914 4.387636 5.643308 20 C 2.695660 2.062229 2.740759 3.713076 4.105075 21 H 2.636425 2.514165 3.525888 4.414480 4.486845 22 C 3.746834 2.630450 2.994737 4.236247 5.010844 23 H 4.353912 3.258943 3.797634 5.151149 5.903372 6 7 8 9 10 6 C 0.000000 7 H 3.461163 0.000000 8 H 3.911703 2.474526 0.000000 9 H 2.138760 4.991490 4.320740 0.000000 10 H 1.093195 4.318140 4.993793 2.533413 0.000000 11 O 3.563959 4.497911 2.647455 2.570306 4.490471 12 O 2.363407 2.632789 4.492741 4.494566 2.579378 13 C 3.563404 3.423904 3.403415 4.360031 4.386109 14 H 2.785821 3.731018 3.703764 3.470226 3.511717 15 H 4.473769 4.398800 4.404836 5.166844 5.172674 16 C 4.187859 3.461425 2.470794 4.561044 5.185285 17 H 4.571904 4.310428 2.753582 4.430106 5.563723 18 C 5.051714 3.206581 2.575187 5.739959 6.061632 19 H 5.958049 3.873520 2.873566 6.485919 7.001861 20 C 3.727990 2.395179 3.356413 5.103891 4.522734 21 H 3.799470 2.701170 4.232998 5.477788 4.381872 22 C 4.831460 2.555667 3.137904 6.016416 5.732482 23 H 5.604182 2.818590 3.790272 6.945151 6.458389 11 12 13 14 15 11 O 0.000000 12 O 5.349673 0.000000 13 C 3.784797 3.842932 0.000000 14 H 3.464548 3.550045 1.097842 0.000000 15 H 4.628906 4.638264 1.112290 1.760263 0.000000 16 C 3.094237 4.729077 1.512212 2.226319 2.166195 17 H 2.595876 5.532760 2.304200 2.708547 2.778774 18 C 4.163283 5.025886 2.362850 3.324695 2.851059 19 H 4.588861 5.970079 3.397550 4.332946 3.791201 20 C 4.624562 3.084746 1.527000 2.236798 2.176188 21 H 5.435358 2.583873 2.288236 2.703632 2.717671 22 C 4.959028 4.178300 2.363984 3.326321 2.846446 23 H 5.899490 4.573489 3.398056 4.334759 3.781955 16 17 18 19 20 16 C 0.000000 17 H 1.078086 0.000000 18 C 1.416444 2.216159 0.000000 19 H 2.224926 2.662858 1.076364 0.000000 20 C 2.305933 3.354313 2.291236 3.326856 0.000000 21 H 3.349137 4.368608 3.329473 4.331155 1.079673 22 C 2.290875 3.326480 1.407904 2.214088 1.413793 23 H 3.328589 4.327227 2.215748 2.661511 2.218909 21 22 23 21 H 0.000000 22 C 2.222636 0.000000 23 H 2.672318 1.076514 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206204 -1.423342 -0.232117 2 6 0 0.074789 -0.711464 -0.897272 3 6 0 0.041159 0.674612 -0.936803 4 6 0 1.070190 1.496466 -0.265429 5 6 0 2.227506 0.760045 0.346787 6 6 0 2.291553 -0.571405 0.356935 7 1 0 -0.398296 -1.287572 -1.700117 8 1 0 -0.514448 1.184071 -1.727793 9 1 0 3.004824 1.402277 0.769387 10 1 0 3.129280 -1.128027 0.785258 11 8 0 1.012048 2.709054 -0.193761 12 8 0 1.264301 -2.634598 -0.166209 13 6 0 -1.067880 -0.017231 1.408099 14 1 0 -0.031471 0.048154 1.764241 15 1 0 -1.695613 -0.075517 2.324474 16 6 0 -1.540022 1.111140 0.518916 17 1 0 -1.359940 2.157625 0.705219 18 6 0 -2.577601 0.602883 -0.300485 19 1 0 -3.262354 1.190478 -0.887346 20 6 0 -1.382805 -1.189118 0.481152 21 1 0 -1.118114 -2.204171 0.736690 22 6 0 -2.487927 -0.802121 -0.311155 23 1 0 -3.095654 -1.465767 -0.902022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1449735 0.9417268 0.6118265 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7518738162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998805 0.006800 -0.003598 -0.048255 Ang= 5.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.489658300311E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0012 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 0.000492664 -0.001928953 0.001571851 2 6 -0.001962651 -0.013916930 0.002373673 3 6 -0.003934634 0.014311819 0.000107761 4 6 0.000345980 0.002775597 0.001689076 5 6 0.000836582 -0.000155946 -0.000145272 6 6 -0.000074472 -0.000327054 -0.000090848 7 1 0.000063085 -0.000701963 -0.000598747 8 1 0.000341928 0.000862896 -0.000139615 9 1 -0.000146409 -0.000285799 0.000040446 10 1 -0.000349731 0.000083661 0.000128406 11 8 0.000097265 -0.000938715 -0.000750623 12 8 0.000270425 0.001027360 -0.000298090 13 6 -0.000203117 -0.001201737 -0.001336170 14 1 0.000462796 -0.000010536 -0.000501210 15 1 0.000209820 -0.000190583 0.000056453 16 6 -0.003308753 0.001346836 -0.007978089 17 1 0.001460789 -0.000702304 0.002155436 18 6 0.002755212 -0.001033145 0.002631422 19 1 0.000505503 0.000266456 0.000295925 20 6 0.004799734 -0.001635025 0.002188612 21 1 -0.000024103 -0.000368417 0.000068442 22 6 -0.002582889 0.002701291 -0.001471835 23 1 -0.000055025 0.000021190 0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.014311819 RMS 0.002939992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014660929 RMS 0.001687556 Search for a saddle point. Step number 34 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 14 17 21 23 25 26 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11217 0.00071 0.00210 0.00671 0.00979 Eigenvalues --- 0.01125 0.01780 0.01961 0.02136 0.02312 Eigenvalues --- 0.02402 0.02583 0.02955 0.03391 0.03447 Eigenvalues --- 0.03705 0.04011 0.04046 0.04666 0.05531 Eigenvalues --- 0.05787 0.06025 0.06581 0.07826 0.08200 Eigenvalues --- 0.09115 0.09241 0.10226 0.10346 0.10467 Eigenvalues --- 0.11252 0.13211 0.14256 0.14791 0.15677 Eigenvalues --- 0.16820 0.17592 0.18719 0.21914 0.23045 Eigenvalues --- 0.24726 0.25599 0.25934 0.26089 0.26245 Eigenvalues --- 0.26388 0.26661 0.27378 0.27603 0.28721 Eigenvalues --- 0.32378 0.32681 0.35241 0.36076 0.37443 Eigenvalues --- 0.37642 0.39338 0.46291 0.61535 0.66450 Eigenvalues --- 0.69861 0.82378 0.83794 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D53 1 0.48582 -0.23015 0.19354 -0.19247 0.17518 D12 D46 D54 D50 D63 1 -0.17490 -0.17286 0.17247 0.17027 -0.16835 RFO step: Lambda0=5.893268695D-04 Lambda=-1.40113498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02436646 RMS(Int)= 0.00033900 Iteration 2 RMS(Cart)= 0.00043156 RMS(Int)= 0.00008127 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82152 0.00089 0.00000 -0.00011 -0.00009 2.82143 R2 2.83507 0.00037 0.00000 -0.00034 -0.00032 2.83475 R3 2.29496 -0.00105 0.00000 -0.00161 -0.00161 2.29335 R4 2.62114 0.01466 0.00000 0.02057 0.02057 2.64171 R5 2.07032 0.00078 0.00000 -0.00105 -0.00105 2.06927 R6 2.79340 0.00119 0.00000 0.00738 0.00736 2.80076 R7 2.06483 0.00034 0.00000 -0.00209 -0.00209 2.06274 R8 4.14441 -0.00561 0.00000 0.00889 0.00889 4.15330 R9 2.83868 0.00124 0.00000 0.00171 0.00169 2.84037 R10 2.29809 -0.00096 0.00000 -0.00239 -0.00239 2.29570 R11 2.51906 0.00127 0.00000 0.00024 0.00024 2.51930 R12 2.06601 -0.00025 0.00000 -0.00075 -0.00075 2.06527 R13 2.06584 -0.00025 0.00000 -0.00035 -0.00035 2.06549 R14 2.07462 0.00026 0.00000 0.00111 0.00111 2.07573 R15 2.10192 -0.00008 0.00000 -0.00053 -0.00053 2.10139 R16 2.85767 0.00117 0.00000 0.01098 0.01095 2.86862 R17 2.88561 -0.00123 0.00000 -0.00779 -0.00785 2.87777 R18 2.03729 -0.00007 0.00000 -0.00155 -0.00155 2.03573 R19 2.67669 -0.00389 0.00000 -0.02281 -0.02285 2.65384 R20 2.03403 -0.00033 0.00000 0.00061 0.00061 2.03464 R21 2.66055 -0.00057 0.00000 0.00674 0.00679 2.66734 R22 2.04029 0.00036 0.00000 -0.00077 -0.00077 2.03951 R23 2.67168 0.00334 0.00000 -0.00087 -0.00079 2.67089 R24 2.03432 0.00002 0.00000 -0.00030 -0.00030 2.03402 A1 2.04022 -0.00011 0.00000 -0.00114 -0.00116 2.03906 A2 2.13644 0.00020 0.00000 0.00128 0.00129 2.13773 A3 2.10651 -0.00009 0.00000 -0.00016 -0.00015 2.10636 A4 2.10310 -0.00163 0.00000 0.00207 0.00193 2.10503 A5 1.98555 0.00043 0.00000 0.00548 0.00539 1.99093 A6 2.08763 0.00103 0.00000 0.00408 0.00399 2.09162 A7 2.12441 -0.00080 0.00000 -0.00489 -0.00493 2.11949 A8 2.09311 0.00102 0.00000 0.01099 0.01102 2.10414 A9 1.76957 -0.00251 0.00000 0.00047 0.00044 1.77001 A10 2.00814 -0.00009 0.00000 -0.00533 -0.00531 2.00283 A11 1.66068 0.00112 0.00000 -0.00177 -0.00176 1.65891 A12 1.59189 0.00125 0.00000 -0.00104 -0.00105 1.59084 A13 2.03629 -0.00075 0.00000 0.00029 0.00016 2.03645 A14 2.15060 0.00002 0.00000 -0.00396 -0.00393 2.14667 A15 2.09629 0.00073 0.00000 0.00369 0.00372 2.10001 A16 2.12913 0.00142 0.00000 0.00288 0.00280 2.13193 A17 2.00130 -0.00053 0.00000 0.00018 0.00022 2.00152 A18 2.15272 -0.00089 0.00000 -0.00304 -0.00300 2.14972 A19 2.12874 0.00182 0.00000 0.00358 0.00354 2.13228 A20 2.00323 -0.00097 0.00000 -0.00193 -0.00192 2.00131 A21 2.15121 -0.00084 0.00000 -0.00164 -0.00162 2.14959 A22 1.84278 0.00025 0.00000 -0.00139 -0.00142 1.84136 A23 2.02757 -0.00027 0.00000 -0.00652 -0.00653 2.02104 A24 2.02342 -0.00080 0.00000 -0.00124 -0.00110 2.02232 A25 1.92552 -0.00016 0.00000 0.00035 0.00038 1.92590 A26 1.92145 0.00012 0.00000 -0.00158 -0.00166 1.91979 A27 1.72269 0.00089 0.00000 0.01082 0.01073 1.73342 A28 1.58747 -0.00372 0.00000 -0.00965 -0.00973 1.57774 A29 1.75940 0.00179 0.00000 -0.00510 -0.00560 1.75380 A30 1.64358 0.00092 0.00000 0.00434 0.00426 1.64784 A31 2.17795 -0.00081 0.00000 -0.03555 -0.03566 2.14229 A32 1.87666 0.00015 0.00000 -0.00126 -0.00130 1.87536 A33 2.17808 0.00087 0.00000 0.03985 0.03998 2.21806 A34 2.19634 -0.00087 0.00000 -0.00276 -0.00270 2.19364 A35 1.89211 0.00079 0.00000 0.00618 0.00608 1.89819 A36 2.19096 0.00007 0.00000 -0.00355 -0.00352 2.18744 A37 2.12619 0.00085 0.00000 0.00755 0.00752 2.13370 A38 1.86641 -0.00196 0.00000 -0.00327 -0.00342 1.86300 A39 2.19151 0.00104 0.00000 0.00544 0.00537 2.19688 A40 1.89516 0.00013 0.00000 0.00304 0.00305 1.89821 A41 2.19372 -0.00011 0.00000 -0.00412 -0.00412 2.18960 A42 2.18968 -0.00008 0.00000 0.00106 0.00105 2.19072 D1 -0.01734 -0.00010 0.00000 0.00578 0.00573 -0.01161 D2 2.64197 -0.00012 0.00000 0.03133 0.03134 2.67331 D3 3.12915 0.00017 0.00000 0.00963 0.00959 3.13874 D4 -0.49473 0.00015 0.00000 0.03519 0.03520 -0.45954 D5 0.05287 0.00021 0.00000 -0.01479 -0.01483 0.03804 D6 -3.08453 0.00000 0.00000 -0.01683 -0.01682 -3.10135 D7 -3.09353 -0.00005 0.00000 -0.01857 -0.01861 -3.11213 D8 0.05226 -0.00026 0.00000 -0.02061 -0.02060 0.03166 D9 -0.06038 -0.00028 0.00000 0.01813 0.01814 -0.04224 D10 2.70567 0.00010 0.00000 0.01952 0.01956 2.72524 D11 -1.86546 0.00034 0.00000 0.02171 0.02174 -1.84372 D12 -2.69189 -0.00004 0.00000 -0.00923 -0.00926 -2.70115 D13 0.07417 0.00034 0.00000 -0.00784 -0.00784 0.06633 D14 1.78622 0.00058 0.00000 -0.00565 -0.00566 1.78056 D15 0.10174 0.00054 0.00000 -0.03233 -0.03229 0.06945 D16 -3.03876 0.00042 0.00000 -0.04401 -0.04394 -3.08270 D17 -2.68133 -0.00007 0.00000 -0.03696 -0.03694 -2.71827 D18 0.46136 -0.00018 0.00000 -0.04864 -0.04859 0.41277 D19 1.96549 -0.00197 0.00000 -0.03432 -0.03431 1.93118 D20 -1.17500 -0.00209 0.00000 -0.04600 -0.04596 -1.22096 D21 0.66176 -0.00028 0.00000 0.00038 0.00031 0.66207 D22 2.85633 -0.00175 0.00000 -0.03943 -0.03945 2.81688 D23 -1.21706 -0.00016 0.00000 0.00226 0.00227 -1.21479 D24 -1.49939 0.00083 0.00000 0.00592 0.00590 -1.49349 D25 0.69517 -0.00064 0.00000 -0.03389 -0.03386 0.66132 D26 2.90498 0.00095 0.00000 0.00781 0.00786 2.91284 D27 2.77155 0.00072 0.00000 0.01152 0.01148 2.78303 D28 -1.31707 -0.00076 0.00000 -0.02830 -0.02829 -1.34535 D29 0.89273 0.00083 0.00000 0.01340 0.01343 0.90616 D30 -0.06655 -0.00062 0.00000 0.02283 0.02289 -0.04365 D31 3.06663 -0.00020 0.00000 0.02497 0.02500 3.09164 D32 3.07398 -0.00051 0.00000 0.03412 0.03421 3.10819 D33 -0.07602 -0.00009 0.00000 0.03626 0.03632 -0.03970 D34 -0.00930 0.00013 0.00000 -0.00008 -0.00004 -0.00934 D35 3.12774 0.00036 0.00000 0.00214 0.00212 3.12986 D36 3.14144 -0.00033 0.00000 -0.00242 -0.00235 3.13909 D37 -0.00470 -0.00010 0.00000 -0.00021 -0.00019 -0.00489 D38 1.03153 -0.00011 0.00000 -0.01998 -0.01988 1.01165 D39 -0.78153 0.00052 0.00000 -0.00004 -0.00028 -0.78182 D40 2.68395 -0.00032 0.00000 -0.01854 -0.01855 2.66541 D41 3.12733 -0.00010 0.00000 -0.02620 -0.02607 3.10126 D42 1.31427 0.00053 0.00000 -0.00626 -0.00648 1.30780 D43 -1.50342 -0.00031 0.00000 -0.02476 -0.02474 -1.52817 D44 -1.14357 0.00040 0.00000 -0.02263 -0.02259 -1.16617 D45 -2.95663 0.00103 0.00000 -0.00269 -0.00300 -2.95963 D46 0.50885 0.00019 0.00000 -0.02119 -0.02126 0.48759 D47 0.88685 0.00028 0.00000 0.00329 0.00327 0.89012 D48 -2.69527 0.00033 0.00000 0.02451 0.02448 -2.67079 D49 -1.20287 0.00043 0.00000 0.00720 0.00716 -1.19570 D50 1.49819 0.00048 0.00000 0.02842 0.02838 1.52657 D51 3.06488 0.00014 0.00000 0.00218 0.00216 3.06705 D52 -0.51724 0.00019 0.00000 0.02340 0.02338 -0.49387 D53 -1.77359 -0.00265 0.00000 0.00912 0.00903 -1.76456 D54 1.27864 -0.00277 0.00000 0.00747 0.00733 1.28597 D55 2.89823 0.00096 0.00000 0.01799 0.01803 2.91626 D56 -0.33272 0.00084 0.00000 0.01635 0.01633 -0.31639 D57 0.08056 0.00051 0.00000 0.01707 0.01693 0.09750 D58 3.13279 0.00039 0.00000 0.01543 0.01523 -3.13516 D59 -0.01674 -0.00084 0.00000 0.00077 0.00070 -0.01604 D60 -3.05940 -0.00012 0.00000 0.00079 0.00078 -3.05862 D61 3.03584 -0.00102 0.00000 -0.00082 -0.00094 3.03490 D62 -0.00682 -0.00030 0.00000 -0.00080 -0.00087 -0.00769 D63 0.35507 0.00057 0.00000 -0.01544 -0.01542 0.33966 D64 -2.88517 -0.00015 0.00000 -0.01583 -0.01586 -2.90102 D65 3.03503 0.00051 0.00000 0.00735 0.00735 3.04238 D66 -0.20521 -0.00020 0.00000 0.00696 0.00691 -0.19830 Item Value Threshold Converged? Maximum Force 0.014661 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.091464 0.001800 NO RMS Displacement 0.024410 0.001200 NO Predicted change in Energy=-4.249201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004149 0.283188 0.126844 2 6 0 -1.068254 1.014806 -0.610611 3 6 0 -1.050788 2.410215 -0.692743 4 6 0 -0.006206 3.211619 -0.012141 5 6 0 1.080618 2.446799 0.690037 6 6 0 1.087056 1.114917 0.747971 7 1 0 -1.545588 0.428310 -1.402584 8 1 0 -1.562584 2.924587 -1.508207 9 1 0 1.859504 3.068591 1.138506 10 1 0 1.874183 0.541866 1.244674 11 8 0 0.002274 4.426417 -0.014935 12 8 0 0.020826 -0.926552 0.221959 13 6 0 -2.231614 1.824437 1.640416 14 1 0 -1.192858 1.862045 1.995547 15 1 0 -2.859653 1.824910 2.558090 16 6 0 -2.653354 2.948660 0.711649 17 1 0 -2.410851 3.981378 0.899228 18 6 0 -3.683481 2.455651 -0.105652 19 1 0 -4.328162 3.049759 -0.730689 20 6 0 -2.591395 0.632318 0.763788 21 1 0 -2.373561 -0.383679 1.055518 22 6 0 -3.657885 1.044920 -0.066870 23 1 0 -4.283443 0.392805 -0.651651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493035 0.000000 3 C 2.511744 1.397933 0.000000 4 C 2.931745 2.512389 1.482100 0.000000 5 C 2.481368 2.891356 2.540928 1.503060 0.000000 6 C 1.500087 2.549731 2.885105 2.483777 1.333157 7 H 2.182177 1.095010 2.162556 3.471287 3.917948 8 H 3.479229 2.167327 1.091556 2.177823 3.470890 9 H 3.496323 3.981106 3.500962 2.196661 1.092892 10 H 2.193965 3.510511 3.974892 3.499003 2.136852 11 O 4.145655 3.624906 2.373486 1.214831 2.361926 12 O 1.213588 2.376581 3.622023 4.144875 3.566757 13 C 3.108856 2.660081 2.679760 3.099622 3.501633 14 H 2.723540 2.743246 2.747286 2.694495 2.686073 15 H 4.060693 3.729081 3.765965 4.083039 4.404782 16 C 3.809077 2.828552 2.197831 2.756885 3.767609 17 H 4.483906 3.589252 2.617766 2.684295 3.819561 18 C 4.286288 3.028272 2.697742 3.755341 4.830097 19 H 5.211353 3.844796 3.339407 4.384269 5.624671 20 C 2.695263 2.086919 2.766924 3.733371 4.096519 21 H 2.638304 2.536843 3.551336 4.435136 4.480685 22 C 3.745431 2.646271 3.008771 4.246450 4.999158 23 H 4.359073 3.275059 3.810733 5.162309 5.898488 6 7 8 9 10 6 C 0.000000 7 H 3.468015 0.000000 8 H 3.922478 2.498569 0.000000 9 H 2.136828 5.002287 4.328570 0.000000 10 H 1.093010 4.326165 5.006704 2.528997 0.000000 11 O 3.567185 4.506252 2.633275 2.573601 4.492259 12 O 2.362442 2.632193 4.509095 4.492434 2.576263 13 C 3.509053 3.417550 3.401728 4.305471 4.319626 14 H 2.704193 3.705039 3.679944 3.392225 3.422488 15 H 4.399674 4.400477 4.407545 5.082559 5.077447 16 C 4.165885 3.471210 2.473484 4.534587 5.155130 17 H 4.524912 4.321031 2.762627 4.373370 5.505551 18 C 5.028346 3.219120 2.585588 5.713870 6.031052 19 H 5.937562 3.881515 2.875522 6.463858 6.975720 20 C 3.710008 2.414228 3.387464 5.087863 4.492307 21 H 3.783682 2.717927 4.263214 5.462956 4.351522 22 C 4.814908 2.574129 3.162418 5.999147 5.707626 23 H 5.596664 2.839192 3.814011 6.935437 6.444736 11 12 13 14 15 11 O 0.000000 12 O 5.358240 0.000000 13 C 3.807984 3.827982 0.000000 14 H 3.470790 3.520642 1.098429 0.000000 15 H 4.645312 4.617923 1.112007 1.759556 0.000000 16 C 3.124748 4.733741 1.518008 2.227594 2.171340 17 H 2.618573 5.519015 2.287767 2.678991 2.757463 18 C 4.180543 5.026780 2.356926 3.312191 2.858680 19 H 4.600018 5.969279 3.393975 4.321245 3.804319 20 C 4.661407 3.089880 1.522849 2.232794 2.171119 21 H 5.470602 2.592801 2.288675 2.705733 2.715120 22 C 4.983371 4.183664 2.357270 3.316266 2.852363 23 H 5.919696 4.585916 3.393102 4.326435 3.792168 16 17 18 19 20 16 C 0.000000 17 H 1.077264 0.000000 18 C 1.404351 2.226480 0.000000 19 H 2.212587 2.683398 1.076684 0.000000 20 C 2.317757 3.356656 2.296327 3.330742 0.000000 21 H 3.361699 4.368013 3.335566 4.335839 1.079263 22 C 2.288974 3.333350 1.411496 2.215695 1.413376 23 H 3.323879 4.334706 2.216619 2.658505 2.218976 21 22 23 21 H 0.000000 22 C 2.224891 0.000000 23 H 2.676752 1.076357 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180433 -1.439911 -0.241312 2 6 0 0.068244 -0.708684 -0.917695 3 6 0 0.047875 0.688842 -0.944579 4 6 0 1.091714 1.490412 -0.263031 5 6 0 2.218099 0.727783 0.376377 6 6 0 2.260019 -0.604707 0.380934 7 1 0 -0.417563 -1.276194 -1.718302 8 1 0 -0.500968 1.220976 -1.723744 9 1 0 2.994051 1.351980 0.826589 10 1 0 3.075929 -1.175686 0.831427 11 8 0 1.069318 2.704187 -0.217616 12 8 0 1.230602 -2.651578 -0.195044 13 6 0 -1.047369 -0.018854 1.396516 14 1 0 0.000263 0.032351 1.722692 15 1 0 -1.647472 -0.070929 2.331248 16 6 0 -1.525072 1.129269 0.525905 17 1 0 -1.303312 2.159922 0.747436 18 6 0 -2.566373 0.641480 -0.280293 19 1 0 -3.244321 1.242289 -0.862242 20 6 0 -1.402899 -1.184883 0.483804 21 1 0 -1.150753 -2.205384 0.728362 22 6 0 -2.503885 -0.768513 -0.298563 23 1 0 -3.129937 -1.413603 -0.890562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1377565 0.9443602 0.6123708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6665945460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.002151 -0.000644 0.007194 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.486089530035E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0012 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 -0.000051687 0.000381839 -0.000116481 2 6 0.000507211 0.001372809 -0.000645895 3 6 -0.000069545 -0.001059817 0.000503034 4 6 -0.000179935 -0.000453742 -0.000008710 5 6 0.000106728 0.000041977 -0.000119144 6 6 0.000043288 0.000029183 0.000141929 7 1 -0.000121311 0.000153411 0.000166645 8 1 -0.000109066 -0.000369282 -0.000127648 9 1 0.000040472 0.000005413 -0.000070734 10 1 -0.000063387 0.000006314 0.000098957 11 8 0.000046039 0.000082545 -0.000089663 12 8 0.000087029 -0.000219353 -0.000117630 13 6 -0.000104984 -0.000041578 0.000264891 14 1 -0.000063170 -0.000010717 0.000114567 15 1 0.000005790 0.000150588 0.000058024 16 6 0.001711081 -0.000477003 0.000877625 17 1 -0.000348221 0.000226349 0.000002045 18 6 -0.000991215 -0.000137167 -0.000895354 19 1 -0.000045616 0.000026931 -0.000053410 20 6 -0.001370550 0.000773431 0.000004776 21 1 0.000174329 -0.000017200 -0.000299138 22 6 0.000827790 -0.000455940 0.000281514 23 1 -0.000031072 -0.000008994 0.000029800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711081 RMS 0.000455758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001572080 RMS 0.000265897 Search for a saddle point. Step number 35 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 14 17 19 20 21 23 24 25 26 27 28 29 30 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11122 0.00013 0.00187 0.00703 0.00983 Eigenvalues --- 0.01129 0.01780 0.01951 0.02137 0.02310 Eigenvalues --- 0.02406 0.02556 0.02935 0.03395 0.03448 Eigenvalues --- 0.03728 0.04040 0.04122 0.04665 0.05516 Eigenvalues --- 0.05782 0.06028 0.06599 0.07811 0.08237 Eigenvalues --- 0.09095 0.09239 0.10224 0.10345 0.10468 Eigenvalues --- 0.11185 0.13222 0.14322 0.14768 0.15666 Eigenvalues --- 0.16831 0.17592 0.18694 0.21993 0.23347 Eigenvalues --- 0.24890 0.25599 0.25945 0.26093 0.26273 Eigenvalues --- 0.26395 0.26662 0.27379 0.27616 0.28719 Eigenvalues --- 0.32455 0.32701 0.35342 0.36126 0.37457 Eigenvalues --- 0.37719 0.39345 0.46477 0.61571 0.66428 Eigenvalues --- 0.69908 0.82384 0.83799 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D53 1 -0.48953 0.22916 -0.19388 0.19167 -0.17809 D46 D54 D12 D50 D63 1 0.17422 -0.17356 0.17036 -0.16934 0.16731 RFO step: Lambda0=6.714570078D-06 Lambda=-2.99727174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07109474 RMS(Int)= 0.00312267 Iteration 2 RMS(Cart)= 0.00435853 RMS(Int)= 0.00082507 Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00082505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82143 -0.00001 0.00000 -0.01113 -0.01066 2.81076 R2 2.83475 -0.00001 0.00000 0.00294 0.00365 2.83840 R3 2.29335 0.00021 0.00000 0.00164 0.00164 2.29499 R4 2.64171 -0.00157 0.00000 -0.00463 -0.00487 2.63684 R5 2.06927 -0.00015 0.00000 -0.00325 -0.00325 2.06602 R6 2.80076 -0.00018 0.00000 0.00683 0.00613 2.80689 R7 2.06274 -0.00003 0.00000 0.00565 0.00565 2.06839 R8 4.15330 0.00043 0.00000 -0.11807 -0.11807 4.03523 R9 2.84037 -0.00009 0.00000 -0.00191 -0.00237 2.83800 R10 2.29570 0.00008 0.00000 -0.00105 -0.00105 2.29465 R11 2.51930 -0.00018 0.00000 0.00044 0.00067 2.51997 R12 2.06527 0.00000 0.00000 -0.00038 -0.00038 2.06488 R13 2.06549 0.00000 0.00000 -0.00032 -0.00032 2.06517 R14 2.07573 -0.00002 0.00000 -0.00053 -0.00053 2.07520 R15 2.10139 0.00004 0.00000 0.00065 0.00065 2.10204 R16 2.86862 -0.00021 0.00000 0.00047 0.00058 2.86920 R17 2.87777 0.00007 0.00000 -0.00564 -0.00565 2.87212 R18 2.03573 0.00014 0.00000 0.00129 0.00129 2.03702 R19 2.65384 0.00116 0.00000 0.02009 0.02007 2.67391 R20 2.03464 0.00007 0.00000 -0.00058 -0.00058 2.03406 R21 2.66734 -0.00011 0.00000 -0.00257 -0.00264 2.66470 R22 2.03951 -0.00003 0.00000 -0.00203 -0.00203 2.03748 R23 2.67089 -0.00080 0.00000 -0.00923 -0.00925 2.66164 R24 2.03402 0.00001 0.00000 0.00074 0.00074 2.03476 A1 2.03906 0.00010 0.00000 0.00312 0.00129 2.04035 A2 2.13773 -0.00005 0.00000 0.00036 0.00128 2.13901 A3 2.10636 -0.00005 0.00000 -0.00349 -0.00257 2.10379 A4 2.10503 0.00013 0.00000 0.00582 0.00261 2.10764 A5 1.99093 0.00005 0.00000 0.00757 0.00873 1.99967 A6 2.09162 -0.00015 0.00000 0.00275 0.00388 2.09550 A7 2.11949 0.00001 0.00000 -0.00242 -0.00538 2.11411 A8 2.10414 -0.00021 0.00000 -0.01928 -0.01884 2.08530 A9 1.77001 0.00055 0.00000 0.01747 0.01787 1.78787 A10 2.00283 0.00012 0.00000 -0.00018 0.00000 2.00283 A11 1.65891 -0.00010 0.00000 0.02654 0.02706 1.68597 A12 1.59084 -0.00025 0.00000 0.01735 0.01721 1.60805 A13 2.03645 0.00022 0.00000 0.00635 0.00195 2.03841 A14 2.14667 -0.00012 0.00000 -0.00985 -0.00771 2.13896 A15 2.10001 -0.00010 0.00000 0.00335 0.00548 2.10549 A16 2.13193 -0.00021 0.00000 -0.00101 -0.00434 2.12760 A17 2.00152 0.00010 0.00000 0.00068 0.00234 2.00385 A18 2.14972 0.00011 0.00000 0.00029 0.00194 2.15166 A19 2.13228 -0.00025 0.00000 -0.00005 -0.00222 2.13006 A20 2.00131 0.00012 0.00000 -0.00016 0.00092 2.00223 A21 2.14959 0.00012 0.00000 0.00020 0.00128 2.15087 A22 1.84136 -0.00009 0.00000 -0.00381 -0.00378 1.83758 A23 2.02104 0.00008 0.00000 0.00135 0.00119 2.02224 A24 2.02232 0.00019 0.00000 0.00364 0.00358 2.02590 A25 1.92590 0.00005 0.00000 -0.00190 -0.00188 1.92402 A26 1.91979 0.00009 0.00000 0.00560 0.00548 1.92527 A27 1.73342 -0.00031 0.00000 -0.00446 -0.00419 1.72924 A28 1.57774 0.00083 0.00000 0.04365 0.04358 1.62132 A29 1.75380 -0.00021 0.00000 0.01584 0.01582 1.76962 A30 1.64784 -0.00033 0.00000 0.00218 0.00232 1.65016 A31 2.14229 0.00006 0.00000 -0.00086 -0.00212 2.14018 A32 1.87536 0.00000 0.00000 -0.00503 -0.00543 1.86993 A33 2.21806 -0.00012 0.00000 -0.01368 -0.01409 2.20397 A34 2.19364 0.00014 0.00000 -0.00133 -0.00137 2.19227 A35 1.89819 -0.00029 0.00000 -0.00493 -0.00484 1.89335 A36 2.18744 0.00015 0.00000 0.00566 0.00559 2.19303 A37 2.13370 -0.00012 0.00000 0.00766 0.00725 2.14095 A38 1.86300 0.00059 0.00000 0.00925 0.00898 1.87197 A39 2.19688 -0.00039 0.00000 0.00346 0.00291 2.19979 A40 1.89821 0.00002 0.00000 -0.00009 -0.00002 1.89820 A41 2.18960 -0.00001 0.00000 -0.00055 -0.00060 2.18900 A42 2.19072 0.00001 0.00000 0.00146 0.00140 2.19212 D1 -0.01161 0.00000 0.00000 0.08516 0.08502 0.07342 D2 2.67331 0.00003 0.00000 0.12198 0.12185 2.79516 D3 3.13874 0.00002 0.00000 0.08612 0.08607 -3.05838 D4 -0.45954 0.00005 0.00000 0.12294 0.12289 -0.33664 D5 0.03804 -0.00014 0.00000 -0.12025 -0.12025 -0.08221 D6 -3.10135 -0.00005 0.00000 -0.11564 -0.11561 3.06622 D7 -3.11213 -0.00016 0.00000 -0.12118 -0.12125 3.04980 D8 0.03166 -0.00007 0.00000 -0.11657 -0.11661 -0.08495 D9 -0.04224 0.00017 0.00000 0.06735 0.06718 0.02494 D10 2.72524 -0.00008 0.00000 -0.00218 -0.00210 2.72314 D11 -1.84372 -0.00009 0.00000 0.02394 0.02376 -1.81996 D12 -2.70115 0.00008 0.00000 0.02714 0.02714 -2.67400 D13 0.06633 -0.00016 0.00000 -0.04239 -0.04214 0.02419 D14 1.78056 -0.00017 0.00000 -0.01628 -0.01628 1.76428 D15 0.06945 -0.00019 0.00000 -0.18360 -0.18362 -0.11417 D16 -3.08270 -0.00028 0.00000 -0.20019 -0.20029 3.00020 D17 -2.71827 0.00010 0.00000 -0.11400 -0.11366 -2.83194 D18 0.41277 0.00001 0.00000 -0.13060 -0.13033 0.28243 D19 1.93118 0.00041 0.00000 -0.14560 -0.14550 1.78568 D20 -1.22096 0.00032 0.00000 -0.16219 -0.16217 -1.38313 D21 0.66207 -0.00003 0.00000 -0.02356 -0.02460 0.63748 D22 2.81688 0.00018 0.00000 -0.01249 -0.01321 2.80367 D23 -1.21479 -0.00009 0.00000 -0.02221 -0.02324 -1.23803 D24 -1.49349 -0.00015 0.00000 -0.03318 -0.03234 -1.52583 D25 0.66132 0.00007 0.00000 -0.02212 -0.02096 0.64036 D26 2.91284 -0.00021 0.00000 -0.03184 -0.03099 2.88184 D27 2.78303 -0.00023 0.00000 -0.03654 -0.03666 2.74636 D28 -1.34535 -0.00002 0.00000 -0.02547 -0.02528 -1.37063 D29 0.90616 -0.00029 0.00000 -0.03519 -0.03531 0.87086 D30 -0.04365 0.00006 0.00000 0.15107 0.15100 0.10734 D31 3.09164 0.00001 0.00000 0.14427 0.14419 -3.04736 D32 3.10819 0.00015 0.00000 0.16728 0.16741 -3.00758 D33 -0.03970 0.00010 0.00000 0.16048 0.16060 0.12090 D34 -0.00934 0.00011 0.00000 -0.00017 -0.00014 -0.00948 D35 3.12986 0.00001 0.00000 -0.00517 -0.00518 3.12468 D36 3.13909 0.00017 0.00000 0.00721 0.00726 -3.13684 D37 -0.00489 0.00007 0.00000 0.00221 0.00221 -0.00268 D38 1.01165 0.00010 0.00000 -0.00160 -0.00156 1.01009 D39 -0.78182 -0.00021 0.00000 -0.04931 -0.04935 -0.83117 D40 2.66541 0.00002 0.00000 0.01431 0.01431 2.67972 D41 3.10126 0.00007 0.00000 -0.00712 -0.00712 3.09414 D42 1.30780 -0.00024 0.00000 -0.05482 -0.05492 1.25288 D43 -1.52817 -0.00001 0.00000 0.00880 0.00874 -1.51942 D44 -1.16617 0.00004 0.00000 -0.00368 -0.00367 -1.16984 D45 -2.95963 -0.00027 0.00000 -0.05138 -0.05147 -3.01110 D46 0.48759 -0.00004 0.00000 0.01224 0.01220 0.49979 D47 0.89012 -0.00010 0.00000 -0.05085 -0.05097 0.83915 D48 -2.67079 -0.00001 0.00000 -0.00529 -0.00532 -2.67611 D49 -1.19570 -0.00018 0.00000 -0.05266 -0.05272 -1.24843 D50 1.52657 -0.00009 0.00000 -0.00709 -0.00707 1.51950 D51 3.06705 -0.00012 0.00000 -0.05037 -0.05053 3.01651 D52 -0.49387 -0.00003 0.00000 -0.00481 -0.00488 -0.49875 D53 -1.76456 0.00056 0.00000 0.03257 0.03255 -1.73201 D54 1.28597 0.00055 0.00000 0.02594 0.02592 1.31189 D55 2.91626 -0.00021 0.00000 -0.01359 -0.01350 2.90276 D56 -0.31639 -0.00023 0.00000 -0.02022 -0.02013 -0.33652 D57 0.09750 -0.00002 0.00000 0.05059 0.05035 0.14784 D58 -3.13516 -0.00003 0.00000 0.04396 0.04372 -3.09144 D59 -0.01604 0.00025 0.00000 0.01911 0.01906 0.00302 D60 -3.05862 0.00009 0.00000 0.01030 0.01025 -3.04837 D61 3.03490 0.00023 0.00000 0.01206 0.01198 3.04687 D62 -0.00769 0.00008 0.00000 0.00325 0.00317 -0.00452 D63 0.33966 -0.00014 0.00000 -0.00806 -0.00812 0.33154 D64 -2.90102 0.00002 0.00000 0.00062 0.00057 -2.90046 D65 3.04238 0.00006 0.00000 0.04102 0.04094 3.08332 D66 -0.19830 0.00022 0.00000 0.04969 0.04962 -0.14868 Item Value Threshold Converged? Maximum Force 0.001572 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.417917 0.001800 NO RMS Displacement 0.071150 0.001200 NO Predicted change in Energy=-2.066505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020321 0.298286 0.077311 2 6 0 -1.066057 1.021215 -0.636476 3 6 0 -1.076092 2.415250 -0.696353 4 6 0 0.010210 3.218212 -0.078741 5 6 0 1.026494 2.469629 0.735019 6 6 0 1.033790 1.137787 0.801311 7 1 0 -1.568900 0.436109 -1.411125 8 1 0 -1.609616 2.915573 -1.510639 9 1 0 1.756083 3.099598 1.249615 10 1 0 1.771874 0.570610 1.373885 11 8 0 0.105894 4.418444 -0.236087 12 8 0 0.108178 -0.912988 0.078641 13 6 0 -2.208138 1.793836 1.654134 14 1 0 -1.169406 1.798852 2.010413 15 1 0 -2.833627 1.825761 2.573413 16 6 0 -2.592669 2.925407 0.717669 17 1 0 -2.354044 3.956324 0.923183 18 6 0 -3.658282 2.456997 -0.086823 19 1 0 -4.294166 3.068913 -0.703100 20 6 0 -2.610028 0.614813 0.783292 21 1 0 -2.391070 -0.406756 1.049643 22 6 0 -3.663338 1.047509 -0.045639 23 1 0 -4.308475 0.408586 -0.624401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487392 0.000000 3 C 2.506434 1.395357 0.000000 4 C 2.924111 2.509226 1.485343 0.000000 5 C 2.481873 2.890964 2.544141 1.501805 0.000000 6 C 1.502018 2.547583 2.885569 2.479996 1.333511 7 H 2.181756 1.093289 2.161193 3.465391 3.934108 8 H 3.468209 2.155971 1.094547 2.183061 3.491550 9 H 3.497787 3.980137 3.503761 2.196969 1.092689 10 H 2.196180 3.506915 3.974858 3.496196 2.137759 11 O 4.132946 3.615930 2.371017 1.214277 2.363986 12 O 1.214457 2.373048 3.616666 4.135357 3.565983 13 C 3.112727 2.673609 2.681879 3.154801 3.429915 14 H 2.721035 2.760693 2.777632 2.787588 2.626509 15 H 4.087630 3.751664 3.758697 4.130406 4.323748 16 C 3.760257 2.791093 2.135351 2.737696 3.647790 17 H 4.442336 3.564592 2.575067 2.671770 3.697797 18 C 4.268382 3.013838 2.653484 3.746645 4.756334 19 H 5.186541 3.823375 3.283797 4.351984 5.544074 20 C 2.741775 2.136527 2.789961 3.792945 4.082519 21 H 2.693941 2.576384 3.569508 4.492192 4.477982 22 C 3.761089 2.663766 2.997998 4.267084 4.962498 23 H 4.386689 3.299808 3.805283 5.181002 5.878590 6 7 8 9 10 6 C 0.000000 7 H 3.487294 0.000000 8 H 3.936144 2.481795 0.000000 9 H 2.138080 5.022870 4.356696 0.000000 10 H 1.092840 4.351453 5.025317 2.532088 0.000000 11 O 3.563691 4.477124 2.612676 2.582593 4.491472 12 O 2.363194 2.617643 4.487149 4.493063 2.578101 13 C 3.415817 3.412897 3.410618 4.193292 4.173167 14 H 2.598655 3.704537 3.720035 3.290781 3.250365 15 H 4.309359 4.405362 4.400611 4.943738 4.921881 16 C 4.043981 3.431686 2.435538 4.384627 5.002492 17 H 4.408676 4.296203 2.749696 4.211138 5.356248 18 C 4.954254 3.194258 2.536647 5.613764 5.931165 19 H 5.863413 3.854871 2.807569 6.357637 6.881296 20 C 3.681200 2.435437 3.399477 5.045249 4.421744 21 H 3.765229 2.727960 4.266567 5.434463 4.288413 22 C 4.773729 2.573914 3.139055 5.937919 5.637732 23 H 5.577113 2.850433 3.788700 6.894371 6.402348 11 12 13 14 15 11 O 0.000000 12 O 5.340713 0.000000 13 C 3.976964 3.895433 0.000000 14 H 3.679051 3.566236 1.098146 0.000000 15 H 4.822456 4.730629 1.112353 1.757079 0.000000 16 C 3.228166 4.736687 1.518316 2.228451 2.170500 17 H 2.758398 5.521412 2.287342 2.690748 2.737254 18 C 4.247185 5.056718 2.360853 3.320551 2.855760 19 H 4.625999 5.987261 3.396157 4.329011 3.796596 20 C 4.783615 3.196772 1.519860 2.232300 2.172769 21 H 5.583053 2.728619 2.289427 2.698193 2.738953 22 C 5.060295 4.252450 2.358779 3.318368 2.855439 23 H 5.976320 4.663438 3.394415 4.327683 3.795995 16 17 18 19 20 16 C 0.000000 17 H 1.077947 0.000000 18 C 1.414972 2.229155 0.000000 19 H 2.221322 2.682605 1.076378 0.000000 20 C 2.311590 3.354220 2.291195 3.326904 0.000000 21 H 3.354721 4.365069 3.331435 4.332916 1.078188 22 C 2.292482 3.333778 1.410098 2.217268 1.408480 23 H 3.328593 4.336043 2.215339 2.661529 2.215594 21 22 23 21 H 0.000000 22 C 2.221080 0.000000 23 H 2.672761 1.076750 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119361 -1.473522 -0.268999 2 6 0 0.040418 -0.690074 -0.928109 3 6 0 0.057629 0.705037 -0.908388 4 6 0 1.166003 1.450198 -0.258398 5 6 0 2.175378 0.636785 0.499850 6 6 0 2.156737 -0.696560 0.490105 7 1 0 -0.481893 -1.220098 -1.729075 8 1 0 -0.474072 1.261324 -1.686766 9 1 0 2.922621 1.222064 1.041187 10 1 0 2.889146 -1.309723 1.021055 11 8 0 1.284040 2.655382 -0.348214 12 8 0 1.183009 -2.684365 -0.337644 13 6 0 -1.062565 -0.027668 1.415570 14 1 0 -0.020358 -0.063142 1.759768 15 1 0 -1.677878 -0.036232 2.342202 16 6 0 -1.433944 1.162813 0.549478 17 1 0 -1.172684 2.175483 0.810649 18 6 0 -2.516857 0.761876 -0.268259 19 1 0 -3.146643 1.420216 -0.841448 20 6 0 -1.496797 -1.146984 0.483610 21 1 0 -1.295588 -2.186155 0.688858 22 6 0 -2.549655 -0.647299 -0.307351 23 1 0 -3.213301 -1.239483 -0.914214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1269728 0.9378576 0.6156637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4273798789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.005903 0.003627 0.022533 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.488815184169E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0012 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 -0.000013821 -0.000912894 0.000020460 2 6 -0.000286490 -0.002664437 0.001223998 3 6 -0.002246816 0.002220736 -0.000064209 4 6 0.000930763 0.000569086 -0.000400507 5 6 -0.000124757 -0.000126951 0.000019863 6 6 0.000022304 0.000051036 -0.000041954 7 1 0.000081852 -0.000238508 -0.000097795 8 1 0.001056892 0.000596730 -0.000292982 9 1 0.000100382 -0.000050028 -0.000214101 10 1 0.000045024 0.000034931 -0.000140105 11 8 -0.000531093 -0.000138789 0.000997989 12 8 -0.000238729 0.000547258 0.000350865 13 6 -0.000168948 0.000030884 -0.000221673 14 1 0.000108303 -0.000140603 -0.000189284 15 1 -0.000106798 -0.000130704 -0.000161259 16 6 -0.001487980 0.000171683 -0.002884148 17 1 -0.000368739 -0.000247909 -0.000099030 18 6 0.002437302 0.000521413 0.002149309 19 1 0.000094650 -0.000050691 0.000189854 20 6 0.002577602 -0.001518837 0.000864272 21 1 0.000406015 0.000144097 0.000063351 22 6 -0.002377420 0.001330283 -0.000996939 23 1 0.000090503 0.000002214 -0.000075976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884148 RMS 0.000967151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003039497 RMS 0.000605720 Search for a saddle point. Step number 36 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 15 16 19 20 24 25 26 27 28 29 30 31 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11012 0.00183 0.00211 0.00680 0.01048 Eigenvalues --- 0.01156 0.01777 0.01928 0.02132 0.02306 Eigenvalues --- 0.02407 0.02512 0.02942 0.03401 0.03448 Eigenvalues --- 0.03736 0.04059 0.04142 0.04674 0.05553 Eigenvalues --- 0.05772 0.06028 0.06613 0.07757 0.08322 Eigenvalues --- 0.09056 0.09233 0.10235 0.10348 0.10475 Eigenvalues --- 0.11237 0.13274 0.14428 0.14768 0.15668 Eigenvalues --- 0.16836 0.17666 0.18699 0.22017 0.23476 Eigenvalues --- 0.25013 0.25610 0.25994 0.26108 0.26286 Eigenvalues --- 0.26397 0.26661 0.27389 0.27628 0.28743 Eigenvalues --- 0.32541 0.32784 0.35376 0.36162 0.37581 Eigenvalues --- 0.37860 0.39347 0.46529 0.61673 0.66455 Eigenvalues --- 0.69950 0.82409 0.83816 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D53 1 0.51454 -0.22900 0.19383 -0.18623 0.17661 D46 D54 D12 D50 D63 1 -0.17350 0.16862 -0.16861 0.16729 -0.16540 RFO step: Lambda0=6.845241957D-05 Lambda=-6.42072190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04991097 RMS(Int)= 0.00147453 Iteration 2 RMS(Cart)= 0.00213563 RMS(Int)= 0.00035567 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00035566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81076 -0.00004 0.00000 -0.00040 -0.00026 2.81050 R2 2.83840 0.00007 0.00000 -0.00110 -0.00085 2.83755 R3 2.29499 -0.00056 0.00000 -0.00035 -0.00035 2.29464 R4 2.63684 0.00304 0.00000 0.00254 0.00243 2.63927 R5 2.06602 0.00016 0.00000 0.00033 0.00033 2.06635 R6 2.80689 0.00050 0.00000 0.00380 0.00355 2.81044 R7 2.06839 -0.00002 0.00000 -0.00217 -0.00217 2.06622 R8 4.03523 -0.00173 0.00000 0.01455 0.01455 4.04978 R9 2.83800 0.00011 0.00000 0.00021 0.00007 2.83807 R10 2.29465 -0.00031 0.00000 -0.00006 -0.00006 2.29459 R11 2.51997 0.00019 0.00000 -0.00055 -0.00044 2.51953 R12 2.06488 -0.00006 0.00000 0.00013 0.00013 2.06501 R13 2.06517 -0.00006 0.00000 -0.00002 -0.00002 2.06515 R14 2.07520 0.00004 0.00000 0.00038 0.00038 2.07558 R15 2.10204 -0.00008 0.00000 -0.00048 -0.00048 2.10156 R16 2.86920 0.00033 0.00000 0.00278 0.00277 2.87197 R17 2.87212 -0.00036 0.00000 0.00026 0.00026 2.87238 R18 2.03702 -0.00034 0.00000 0.00048 0.00048 2.03750 R19 2.67391 -0.00290 0.00000 -0.00981 -0.00983 2.66408 R20 2.03406 -0.00019 0.00000 0.00028 0.00028 2.03434 R21 2.66470 -0.00009 0.00000 0.00245 0.00246 2.66716 R22 2.03748 -0.00004 0.00000 0.00025 0.00025 2.03773 R23 2.66164 0.00221 0.00000 0.00186 0.00188 2.66352 R24 2.03476 -0.00001 0.00000 -0.00036 -0.00036 2.03440 A1 2.04035 -0.00017 0.00000 -0.00028 -0.00126 2.03909 A2 2.13901 0.00013 0.00000 0.00142 0.00191 2.14092 A3 2.10379 0.00005 0.00000 -0.00115 -0.00066 2.10312 A4 2.10764 -0.00011 0.00000 0.00665 0.00520 2.11284 A5 1.99967 -0.00020 0.00000 -0.00216 -0.00152 1.99815 A6 2.09550 0.00030 0.00000 -0.00032 0.00031 2.09581 A7 2.11411 -0.00024 0.00000 -0.00104 -0.00201 2.11210 A8 2.08530 0.00055 0.00000 0.01035 0.01076 2.09606 A9 1.78787 -0.00119 0.00000 -0.00177 -0.00158 1.78629 A10 2.00283 -0.00024 0.00000 -0.00462 -0.00423 1.99860 A11 1.68597 0.00042 0.00000 -0.00922 -0.00898 1.67699 A12 1.60805 0.00070 0.00000 -0.00025 -0.00039 1.60765 A13 2.03841 -0.00032 0.00000 0.00296 0.00111 2.03952 A14 2.13896 0.00030 0.00000 0.00059 0.00147 2.14044 A15 2.10549 0.00002 0.00000 -0.00324 -0.00235 2.10314 A16 2.12760 0.00049 0.00000 0.00499 0.00356 2.13116 A17 2.00385 -0.00024 0.00000 -0.00263 -0.00192 2.00193 A18 2.15166 -0.00025 0.00000 -0.00229 -0.00158 2.15007 A19 2.13006 0.00041 0.00000 0.00263 0.00159 2.13165 A20 2.00223 -0.00019 0.00000 -0.00122 -0.00070 2.00153 A21 2.15087 -0.00021 0.00000 -0.00139 -0.00088 2.14999 A22 1.83758 0.00017 0.00000 0.00254 0.00254 1.84012 A23 2.02224 -0.00013 0.00000 0.00014 0.00015 2.02239 A24 2.02590 -0.00045 0.00000 -0.00374 -0.00373 2.02217 A25 1.92402 -0.00001 0.00000 -0.00037 -0.00036 1.92365 A26 1.92527 0.00003 0.00000 -0.00155 -0.00155 1.92372 A27 1.72924 0.00039 0.00000 0.00274 0.00271 1.73195 A28 1.62132 -0.00183 0.00000 -0.01138 -0.01139 1.60993 A29 1.76962 0.00090 0.00000 -0.00546 -0.00549 1.76413 A30 1.65016 0.00058 0.00000 0.01061 0.01062 1.66078 A31 2.14018 0.00011 0.00000 -0.00006 -0.00011 2.14006 A32 1.86993 0.00024 0.00000 0.00056 0.00058 1.87051 A33 2.20397 -0.00030 0.00000 0.00196 0.00197 2.20594 A34 2.19227 -0.00037 0.00000 0.00046 0.00047 2.19274 A35 1.89335 0.00071 0.00000 0.00366 0.00364 1.89699 A36 2.19303 -0.00034 0.00000 -0.00396 -0.00395 2.18908 A37 2.14095 0.00022 0.00000 -0.00072 -0.00074 2.14022 A38 1.87197 -0.00118 0.00000 -0.00156 -0.00156 1.87041 A39 2.19979 0.00092 0.00000 0.00485 0.00485 2.20464 A40 1.89820 -0.00030 0.00000 -0.00070 -0.00069 1.89750 A41 2.18900 0.00015 0.00000 0.00002 0.00002 2.18902 A42 2.19212 0.00011 0.00000 0.00034 0.00034 2.19246 D1 0.07342 -0.00020 0.00000 -0.07359 -0.07354 -0.00012 D2 2.79516 -0.00013 0.00000 -0.06352 -0.06355 2.73160 D3 -3.05838 -0.00019 0.00000 -0.07224 -0.07221 -3.13060 D4 -0.33664 -0.00012 0.00000 -0.06217 -0.06223 -0.39887 D5 -0.08221 0.00033 0.00000 0.08207 0.08205 -0.00016 D6 3.06622 0.00017 0.00000 0.07968 0.07963 -3.13733 D7 3.04980 0.00032 0.00000 0.08076 0.08076 3.13056 D8 -0.08495 0.00016 0.00000 0.07838 0.07835 -0.00661 D9 0.02494 -0.00025 0.00000 -0.02183 -0.02182 0.00312 D10 2.72314 -0.00013 0.00000 -0.01075 -0.01089 2.71225 D11 -1.81996 0.00015 0.00000 -0.00881 -0.00888 -1.82884 D12 -2.67400 -0.00020 0.00000 -0.03214 -0.03202 -2.70603 D13 0.02419 -0.00007 0.00000 -0.02107 -0.02109 0.00311 D14 1.76428 0.00021 0.00000 -0.01912 -0.01908 1.74520 D15 -0.11417 0.00055 0.00000 0.10874 0.10861 -0.00556 D16 3.00020 0.00084 0.00000 0.12147 0.12132 3.12152 D17 -2.83194 0.00025 0.00000 0.09462 0.09469 -2.73725 D18 0.28243 0.00054 0.00000 0.10734 0.10740 0.38983 D19 1.78568 -0.00069 0.00000 0.10000 0.10000 1.88569 D20 -1.38313 -0.00040 0.00000 0.11273 0.11272 -1.27041 D21 0.63748 -0.00002 0.00000 0.02480 0.02433 0.66181 D22 2.80367 -0.00024 0.00000 0.02050 0.02011 2.82378 D23 -1.23803 -0.00013 0.00000 0.02453 0.02414 -1.21389 D24 -1.52583 0.00043 0.00000 0.02958 0.02996 -1.49587 D25 0.64036 0.00021 0.00000 0.02529 0.02573 0.66609 D26 2.88184 0.00032 0.00000 0.02932 0.02976 2.91161 D27 2.74636 0.00053 0.00000 0.03518 0.03512 2.78148 D28 -1.37063 0.00031 0.00000 0.03088 0.03090 -1.33974 D29 0.87086 0.00042 0.00000 0.03491 0.03493 0.90578 D30 0.10734 -0.00035 0.00000 -0.10192 -0.10200 0.00534 D31 -3.04736 -0.00021 0.00000 -0.09563 -0.09572 3.14011 D32 -3.00758 -0.00064 0.00000 -0.11444 -0.11449 -3.12207 D33 0.12090 -0.00051 0.00000 -0.10816 -0.10820 0.01269 D34 -0.00948 -0.00007 0.00000 0.00700 0.00692 -0.00256 D35 3.12468 0.00010 0.00000 0.00959 0.00955 3.13423 D36 -3.13684 -0.00022 0.00000 0.00017 0.00010 -3.13674 D37 -0.00268 -0.00004 0.00000 0.00276 0.00272 0.00005 D38 1.01009 -0.00006 0.00000 -0.01764 -0.01764 0.99245 D39 -0.83117 0.00007 0.00000 -0.00330 -0.00331 -0.83448 D40 2.67972 -0.00001 0.00000 -0.01004 -0.01005 2.66967 D41 3.09414 0.00006 0.00000 -0.01449 -0.01449 3.07965 D42 1.25288 0.00020 0.00000 -0.00015 -0.00015 1.25273 D43 -1.51942 0.00011 0.00000 -0.00689 -0.00689 -1.52631 D44 -1.16984 0.00029 0.00000 -0.01503 -0.01503 -1.18487 D45 -3.01110 0.00042 0.00000 -0.00069 -0.00070 -3.01180 D46 0.49979 0.00034 0.00000 -0.00743 -0.00744 0.49235 D47 0.83915 -0.00004 0.00000 -0.00104 -0.00103 0.83812 D48 -2.67611 0.00002 0.00000 0.00656 0.00656 -2.66954 D49 -1.24843 0.00003 0.00000 -0.00056 -0.00056 -1.24899 D50 1.51950 0.00009 0.00000 0.00704 0.00704 1.52654 D51 3.01651 -0.00016 0.00000 -0.00093 -0.00093 3.01559 D52 -0.49875 -0.00010 0.00000 0.00667 0.00667 -0.49207 D53 -1.73201 -0.00135 0.00000 -0.00310 -0.00311 -1.73512 D54 1.31189 -0.00144 0.00000 -0.00157 -0.00157 1.31032 D55 2.90276 0.00037 0.00000 0.00546 0.00546 2.90822 D56 -0.33652 0.00028 0.00000 0.00700 0.00700 -0.32953 D57 0.14784 0.00016 0.00000 -0.00102 -0.00102 0.14682 D58 -3.09144 0.00007 0.00000 0.00051 0.00052 -3.09092 D59 0.00302 -0.00049 0.00000 -0.00260 -0.00261 0.00041 D60 -3.04837 0.00001 0.00000 0.00123 0.00123 -3.04714 D61 3.04687 -0.00059 0.00000 -0.00076 -0.00077 3.04611 D62 -0.00452 -0.00008 0.00000 0.00308 0.00307 -0.00145 D63 0.33154 0.00045 0.00000 -0.00273 -0.00273 0.32880 D64 -2.90046 -0.00006 0.00000 -0.00659 -0.00660 -2.90706 D65 3.08332 0.00029 0.00000 0.00360 0.00361 3.08692 D66 -0.14868 -0.00021 0.00000 -0.00026 -0.00026 -0.14894 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.310140 0.001800 NO RMS Displacement 0.049689 0.001200 NO Predicted change in Energy=-3.413577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008079 0.292156 0.099243 2 6 0 -1.060554 1.027066 -0.628669 3 6 0 -1.064670 2.422530 -0.685884 4 6 0 0.002069 3.219762 -0.023829 5 6 0 1.067021 2.453476 0.707067 6 6 0 1.070332 1.121322 0.761672 7 1 0 -1.560989 0.445124 -1.407498 8 1 0 -1.570722 2.936068 -1.507898 9 1 0 1.833351 3.073419 1.178799 10 1 0 1.839702 0.545916 1.282496 11 8 0 0.038611 4.432500 -0.071968 12 8 0 0.046366 -0.920078 0.158217 13 6 0 -2.225869 1.814799 1.646394 14 1 0 -1.186792 1.832429 2.001890 15 1 0 -2.853192 1.850572 2.563975 16 6 0 -2.620829 2.933238 0.696221 17 1 0 -2.393113 3.968938 0.891122 18 6 0 -3.670266 2.444657 -0.108406 19 1 0 -4.307728 3.041266 -0.738178 20 6 0 -2.613793 0.619710 0.791018 21 1 0 -2.382841 -0.395524 1.071621 22 6 0 -3.665524 1.034445 -0.050696 23 1 0 -4.299712 0.384176 -0.628564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487255 0.000000 3 C 2.511117 1.396642 0.000000 4 C 2.930198 2.510560 1.487221 0.000000 5 C 2.482360 2.888843 2.546640 1.501841 0.000000 6 C 1.501569 2.546097 2.889082 2.482267 1.333277 7 H 2.180743 1.093465 2.162683 3.472219 3.925723 8 H 3.473584 2.162777 1.093397 2.180966 3.478024 9 H 3.497497 3.978591 3.507024 2.195751 1.092759 10 H 2.195296 3.506501 3.978891 3.497547 2.137040 11 O 4.143994 3.621472 2.373625 1.214243 2.362426 12 O 1.214271 2.373991 3.622145 4.144077 3.567049 13 C 3.114907 2.674770 2.675302 3.118858 3.483299 14 H 2.724009 2.753977 2.754498 2.727934 2.672441 15 H 4.085392 3.752957 3.753335 4.089489 4.379459 16 C 3.773970 2.797013 2.143051 2.734988 3.718941 17 H 4.462233 3.569326 2.577419 2.671198 3.781934 18 C 4.266919 3.015100 2.668914 3.754195 4.806970 19 H 5.185081 3.822712 3.301968 4.372242 5.596620 20 C 2.731311 2.143362 2.798425 3.777165 4.113166 21 H 2.671128 2.581316 3.573210 4.467449 4.489014 22 C 3.750844 2.668328 3.015740 4.269375 4.998483 23 H 4.369810 3.302340 3.824091 5.187636 5.904891 6 7 8 9 10 6 C 0.000000 7 H 3.476549 0.000000 8 H 3.926757 2.492986 0.000000 9 H 2.137025 5.011827 4.338769 0.000000 10 H 1.092831 4.337156 5.012995 2.529638 0.000000 11 O 3.566974 4.499058 2.625101 2.575385 4.492664 12 O 2.362197 2.626562 4.501197 4.492540 2.574722 13 C 3.482612 3.412379 3.411161 4.275516 4.274501 14 H 2.671783 3.699806 3.699194 3.367313 3.366350 15 H 4.378828 4.406548 4.404904 5.037633 5.036623 16 C 4.112419 3.426311 2.441490 4.482437 5.093070 17 H 4.485658 4.288747 2.738329 4.329862 5.457745 18 C 4.998152 3.183523 2.570632 5.687006 5.991625 19 H 5.904173 3.838296 2.845125 6.433403 6.935473 20 C 3.718232 2.443839 3.426153 5.093933 4.481140 21 H 3.784349 2.743749 4.291033 5.460891 4.331357 22 C 4.805811 2.572407 3.182421 5.992219 5.685382 23 H 5.595848 2.847992 3.838329 6.936357 6.432007 11 12 13 14 15 11 O 0.000000 12 O 5.357530 0.000000 13 C 3.864324 3.854513 0.000000 14 H 3.544414 3.534983 1.098348 0.000000 15 H 4.687970 4.676709 1.112100 1.758737 0.000000 16 C 3.148098 4.717141 1.519779 2.230025 2.171327 17 H 2.656260 5.512775 2.288826 2.693267 2.738171 18 C 4.208160 5.020546 2.358459 3.315994 2.856951 19 H 4.611944 5.954318 3.394781 4.325448 3.799689 20 C 4.724125 3.138125 1.519997 2.230074 2.171568 21 H 5.520963 2.647737 2.289220 2.694385 2.737388 22 C 5.026713 4.200230 2.358319 3.315720 2.857000 23 H 5.959847 4.605269 3.394546 4.325159 3.799348 16 17 18 19 20 16 C 0.000000 17 H 1.078200 0.000000 18 C 1.409772 2.225671 0.000000 19 H 2.216935 2.679728 1.076528 0.000000 20 C 2.315480 3.357983 2.292494 3.327430 0.000000 21 H 3.358306 4.368205 3.334149 4.334984 1.078321 22 C 2.292311 3.334262 1.411400 2.216391 1.409476 23 H 3.327375 4.335330 2.216382 2.659363 2.216532 21 22 23 21 H 0.000000 22 C 2.224787 0.000000 23 H 2.678237 1.076558 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132033 -1.468810 -0.257673 2 6 0 0.052853 -0.695994 -0.928532 3 6 0 0.058356 0.700635 -0.925829 4 6 0 1.146131 1.461353 -0.255099 5 6 0 2.221453 0.657087 0.417483 6 6 0 2.215582 -0.676174 0.414903 7 1 0 -0.469763 -1.240480 -1.719780 8 1 0 -0.462287 1.252486 -1.713172 9 1 0 3.003177 1.250921 0.897474 10 1 0 2.992109 -1.278688 0.892672 11 8 0 1.191057 2.674760 -0.252095 12 8 0 1.162166 -2.682692 -0.251563 13 6 0 -1.054044 0.001160 1.404524 14 1 0 -0.007019 -0.003617 1.736316 15 1 0 -1.659965 0.001745 2.337061 16 6 0 -1.461815 1.162089 0.512506 17 1 0 -1.221612 2.186870 0.746258 18 6 0 -2.533132 0.715740 -0.287812 19 1 0 -3.180109 1.343218 -0.876543 20 6 0 -1.470727 -1.153370 0.507961 21 1 0 -1.241386 -2.181284 0.739415 22 6 0 -2.538112 -0.695649 -0.290666 23 1 0 -3.190392 -1.316121 -0.881024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1330473 0.9418138 0.6127667 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4787517936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.003822 -0.002578 -0.006235 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485409732275E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0012 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 -0.000149388 -0.000037019 0.000051826 2 6 0.000391141 0.000840525 -0.000436051 3 6 0.000357093 -0.001104113 -0.000200029 4 6 -0.000072914 0.000041952 0.000000133 5 6 -0.000184016 -0.000129991 -0.000115072 6 6 -0.000047116 0.000149363 0.000073376 7 1 -0.000074689 0.000019220 0.000131358 8 1 0.000051024 -0.000003326 0.000021803 9 1 0.000055789 0.000043863 -0.000030762 10 1 0.000069162 -0.000018415 -0.000029573 11 8 -0.000119335 -0.000027286 0.000192875 12 8 -0.000063716 0.000053992 0.000055974 13 6 0.000130634 -0.000074820 -0.000325177 14 1 0.000022843 0.000011324 -0.000023029 15 1 -0.000059689 -0.000015048 -0.000054287 16 6 -0.000822571 -0.000021134 -0.000037481 17 1 -0.000028060 -0.000125958 -0.000104985 18 6 0.000744217 0.000540743 0.000396543 19 1 0.000024349 0.000005403 0.000069597 20 6 -0.000840035 0.000078796 0.000186196 21 1 0.000172456 0.000172275 -0.000198895 22 6 0.000398170 -0.000410898 0.000364089 23 1 0.000044652 0.000010553 0.000011575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104113 RMS 0.000290509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903515 RMS 0.000153848 Search for a saddle point. Step number 37 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 15 16 17 19 20 21 23 24 25 26 27 28 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11426 0.00178 0.00224 0.00632 0.00949 Eigenvalues --- 0.01126 0.01755 0.01935 0.01994 0.02271 Eigenvalues --- 0.02362 0.02528 0.03003 0.03364 0.03449 Eigenvalues --- 0.03731 0.04049 0.04084 0.04659 0.05385 Eigenvalues --- 0.05767 0.06028 0.06620 0.07750 0.08316 Eigenvalues --- 0.09038 0.09233 0.10215 0.10346 0.10472 Eigenvalues --- 0.11270 0.13244 0.14311 0.14811 0.15641 Eigenvalues --- 0.16837 0.17635 0.18755 0.22081 0.23490 Eigenvalues --- 0.25042 0.25611 0.25959 0.26110 0.26283 Eigenvalues --- 0.26403 0.26663 0.27386 0.27628 0.28743 Eigenvalues --- 0.32521 0.32742 0.35374 0.36152 0.37563 Eigenvalues --- 0.37916 0.39337 0.46561 0.61704 0.66389 Eigenvalues --- 0.69971 0.82396 0.83806 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D53 1 0.51005 -0.22645 0.19495 -0.19223 0.17521 D46 D54 D12 D63 D50 1 -0.17256 0.17020 -0.16758 -0.16671 0.16604 RFO step: Lambda0=9.090590188D-06 Lambda=-3.70210679D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01291403 RMS(Int)= 0.00010814 Iteration 2 RMS(Cart)= 0.00015267 RMS(Int)= 0.00002616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81050 -0.00009 0.00000 0.00031 0.00032 2.81082 R2 2.83755 0.00000 0.00000 -0.00003 -0.00001 2.83754 R3 2.29464 -0.00005 0.00000 0.00003 0.00003 2.29467 R4 2.63927 -0.00087 0.00000 -0.00004 -0.00004 2.63923 R5 2.06635 -0.00007 0.00000 -0.00006 -0.00006 2.06629 R6 2.81044 -0.00014 0.00000 -0.00055 -0.00057 2.80987 R7 2.06622 -0.00004 0.00000 -0.00015 -0.00015 2.06607 R8 4.04978 0.00038 0.00000 -0.00171 -0.00171 4.04807 R9 2.83807 -0.00016 0.00000 -0.00031 -0.00032 2.83775 R10 2.29459 -0.00004 0.00000 0.00016 0.00016 2.29475 R11 2.51953 -0.00015 0.00000 -0.00019 -0.00018 2.51935 R12 2.06501 0.00005 0.00000 0.00034 0.00034 2.06536 R13 2.06515 0.00004 0.00000 0.00022 0.00022 2.06537 R14 2.07558 0.00001 0.00000 -0.00006 -0.00006 2.07552 R15 2.10156 -0.00001 0.00000 0.00015 0.00015 2.10172 R16 2.87197 -0.00012 0.00000 0.00020 0.00020 2.87216 R17 2.87238 -0.00022 0.00000 0.00004 0.00004 2.87242 R18 2.03750 -0.00015 0.00000 -0.00004 -0.00004 2.03746 R19 2.66408 -0.00090 0.00000 -0.00029 -0.00029 2.66379 R20 2.03434 -0.00005 0.00000 -0.00009 -0.00009 2.03425 R21 2.66716 0.00027 0.00000 -0.00038 -0.00038 2.66678 R22 2.03773 -0.00018 0.00000 -0.00008 -0.00008 2.03765 R23 2.66352 -0.00062 0.00000 -0.00019 -0.00019 2.66334 R24 2.03440 -0.00004 0.00000 -0.00009 -0.00009 2.03430 A1 2.03909 -0.00005 0.00000 -0.00038 -0.00045 2.03863 A2 2.14092 0.00000 0.00000 0.00037 0.00041 2.14133 A3 2.10312 0.00005 0.00000 0.00000 0.00004 2.10317 A4 2.11284 0.00008 0.00000 -0.00048 -0.00058 2.11226 A5 1.99815 0.00000 0.00000 -0.00007 -0.00002 1.99813 A6 2.09581 -0.00002 0.00000 -0.00006 -0.00002 2.09579 A7 2.11210 0.00012 0.00000 0.00117 0.00109 2.11319 A8 2.09606 -0.00006 0.00000 -0.00032 -0.00030 2.09576 A9 1.78629 0.00027 0.00000 0.00025 0.00026 1.78655 A10 1.99860 -0.00003 0.00000 0.00039 0.00042 1.99902 A11 1.67699 -0.00043 0.00000 -0.00522 -0.00520 1.67179 A12 1.60765 0.00005 0.00000 0.00196 0.00195 1.60961 A13 2.03952 -0.00005 0.00000 -0.00095 -0.00108 2.03844 A14 2.14044 0.00003 0.00000 0.00120 0.00126 2.14170 A15 2.10314 0.00002 0.00000 -0.00020 -0.00014 2.10300 A16 2.13116 -0.00001 0.00000 0.00061 0.00050 2.13166 A17 2.00193 -0.00002 0.00000 -0.00043 -0.00038 2.00155 A18 2.15007 0.00003 0.00000 -0.00016 -0.00011 2.14996 A19 2.13165 -0.00010 0.00000 0.00017 0.00009 2.13174 A20 2.00153 0.00006 0.00000 -0.00006 -0.00003 2.00151 A21 2.14999 0.00004 0.00000 -0.00011 -0.00007 2.14992 A22 1.84012 0.00005 0.00000 0.00095 0.00095 1.84107 A23 2.02239 -0.00005 0.00000 0.00038 0.00038 2.02276 A24 2.02217 0.00003 0.00000 0.00079 0.00079 2.02296 A25 1.92365 -0.00002 0.00000 -0.00078 -0.00078 1.92287 A26 1.92372 -0.00010 0.00000 -0.00114 -0.00114 1.92258 A27 1.73195 0.00007 0.00000 -0.00043 -0.00043 1.73152 A28 1.60993 -0.00002 0.00000 -0.00161 -0.00161 1.60832 A29 1.76413 -0.00009 0.00000 -0.00041 -0.00041 1.76373 A30 1.66078 0.00011 0.00000 0.00116 0.00116 1.66193 A31 2.14006 0.00004 0.00000 0.00040 0.00040 2.14046 A32 1.87051 -0.00001 0.00000 -0.00041 -0.00041 1.87010 A33 2.20594 -0.00002 0.00000 0.00031 0.00031 2.20625 A34 2.19274 -0.00007 0.00000 -0.00011 -0.00011 2.19264 A35 1.89699 0.00006 0.00000 0.00004 0.00004 1.89702 A36 2.18908 0.00001 0.00000 0.00015 0.00015 2.18923 A37 2.14022 0.00004 0.00000 0.00019 0.00019 2.14041 A38 1.87041 -0.00006 0.00000 -0.00052 -0.00052 1.86989 A39 2.20464 0.00007 0.00000 0.00021 0.00021 2.20485 A40 1.89750 -0.00002 0.00000 -0.00007 -0.00007 1.89743 A41 2.18902 0.00002 0.00000 0.00028 0.00028 2.18931 A42 2.19246 0.00000 0.00000 -0.00024 -0.00024 2.19222 D1 -0.00012 -0.00005 0.00000 -0.02095 -0.02095 -0.02108 D2 2.73160 0.00010 0.00000 -0.02250 -0.02251 2.70909 D3 -3.13060 -0.00008 0.00000 -0.02094 -0.02094 3.13165 D4 -0.39887 0.00007 0.00000 -0.02249 -0.02249 -0.42136 D5 -0.00016 0.00005 0.00000 0.02216 0.02216 0.02199 D6 -3.13733 0.00004 0.00000 0.02353 0.02354 -3.11380 D7 3.13056 0.00008 0.00000 0.02215 0.02214 -3.13048 D8 -0.00661 0.00007 0.00000 0.02352 0.02352 0.01692 D9 0.00312 0.00000 0.00000 -0.00456 -0.00456 -0.00144 D10 2.71225 0.00008 0.00000 -0.00117 -0.00118 2.71108 D11 -1.82884 0.00029 0.00000 0.00124 0.00123 -1.82760 D12 -2.70603 -0.00016 0.00000 -0.00291 -0.00290 -2.70893 D13 0.00311 -0.00007 0.00000 0.00048 0.00048 0.00358 D14 1.74520 0.00014 0.00000 0.00288 0.00289 1.74809 D15 -0.00556 0.00004 0.00000 0.02881 0.02881 0.02324 D16 3.12152 0.00009 0.00000 0.03292 0.03292 -3.12874 D17 -2.73725 -0.00002 0.00000 0.02578 0.02578 -2.71147 D18 0.38983 0.00002 0.00000 0.02989 0.02989 0.41973 D19 1.88569 0.00012 0.00000 0.02599 0.02599 1.91167 D20 -1.27041 0.00017 0.00000 0.03010 0.03010 -1.24031 D21 0.66181 0.00002 0.00000 -0.00005 -0.00008 0.66173 D22 2.82378 0.00004 0.00000 -0.00014 -0.00017 2.82361 D23 -1.21389 0.00003 0.00000 0.00045 0.00042 -1.21347 D24 -1.49587 -0.00004 0.00000 0.00039 0.00041 -1.49546 D25 0.66609 -0.00002 0.00000 0.00030 0.00033 0.66642 D26 2.91161 -0.00003 0.00000 0.00089 0.00092 2.91253 D27 2.78148 0.00002 0.00000 0.00020 0.00020 2.78169 D28 -1.33974 0.00004 0.00000 0.00012 0.00012 -1.33962 D29 0.90578 0.00003 0.00000 0.00070 0.00071 0.90649 D30 0.00534 -0.00005 0.00000 -0.02819 -0.02819 -0.02285 D31 3.14011 -0.00004 0.00000 -0.02632 -0.02631 3.11379 D32 -3.12207 -0.00009 0.00000 -0.03222 -0.03222 3.12890 D33 0.01269 -0.00008 0.00000 -0.03035 -0.03034 -0.01765 D34 -0.00256 0.00000 0.00000 0.00269 0.00270 0.00014 D35 3.13423 0.00000 0.00000 0.00120 0.00120 3.13543 D36 -3.13674 -0.00001 0.00000 0.00066 0.00067 -3.13608 D37 0.00005 0.00000 0.00000 -0.00083 -0.00083 -0.00079 D38 0.99245 -0.00009 0.00000 0.00201 0.00201 0.99446 D39 -0.83448 0.00003 0.00000 0.00350 0.00350 -0.83098 D40 2.66967 0.00002 0.00000 0.00268 0.00268 2.67235 D41 3.07965 -0.00008 0.00000 0.00291 0.00291 3.08256 D42 1.25273 0.00004 0.00000 0.00440 0.00440 1.25713 D43 -1.52631 0.00004 0.00000 0.00359 0.00359 -1.52272 D44 -1.18487 -0.00016 0.00000 0.00114 0.00114 -1.18373 D45 -3.01180 -0.00004 0.00000 0.00263 0.00263 -3.00917 D46 0.49235 -0.00005 0.00000 0.00181 0.00181 0.49416 D47 0.83812 -0.00008 0.00000 -0.00268 -0.00268 0.83544 D48 -2.66954 0.00005 0.00000 -0.00296 -0.00296 -2.67250 D49 -1.24899 -0.00010 0.00000 -0.00360 -0.00360 -1.25259 D50 1.52654 0.00004 0.00000 -0.00387 -0.00387 1.52266 D51 3.01559 -0.00007 0.00000 -0.00210 -0.00210 3.01349 D52 -0.49207 0.00006 0.00000 -0.00237 -0.00237 -0.49445 D53 -1.73512 0.00003 0.00000 -0.00287 -0.00287 -1.73799 D54 1.31032 0.00007 0.00000 -0.00203 -0.00203 1.30830 D55 2.90822 0.00001 0.00000 -0.00149 -0.00149 2.90672 D56 -0.32953 0.00006 0.00000 -0.00065 -0.00065 -0.33017 D57 0.14682 -0.00001 0.00000 -0.00236 -0.00236 0.14446 D58 -3.09092 0.00003 0.00000 -0.00152 -0.00152 -3.09244 D59 0.00041 -0.00001 0.00000 -0.00096 -0.00096 -0.00055 D60 -3.04714 0.00001 0.00000 -0.00062 -0.00062 -3.04776 D61 3.04611 0.00003 0.00000 -0.00013 -0.00013 3.04597 D62 -0.00145 0.00005 0.00000 0.00020 0.00020 -0.00124 D63 0.32880 -0.00003 0.00000 0.00219 0.00219 0.33099 D64 -2.90706 -0.00005 0.00000 0.00189 0.00189 -2.90517 D65 3.08692 0.00010 0.00000 0.00189 0.00189 3.08881 D66 -0.14894 0.00008 0.00000 0.00159 0.00159 -0.14735 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.073429 0.001800 NO RMS Displacement 0.012920 0.001200 NO Predicted change in Energy=-1.420446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005251 0.291264 0.110140 2 6 0 -1.060126 1.025392 -0.623656 3 6 0 -1.063120 2.420774 -0.682358 4 6 0 -0.002998 3.219458 -0.012147 5 6 0 1.076013 2.452569 0.696822 6 6 0 1.079665 1.120556 0.752480 7 1 0 -1.556062 0.442934 -1.404928 8 1 0 -1.564244 2.933409 -1.507841 9 1 0 1.851569 3.072504 1.153673 10 1 0 1.858902 0.545155 1.258681 11 8 0 0.016043 4.433456 -0.033111 12 8 0 0.031734 -0.920166 0.189068 13 6 0 -2.230080 1.815896 1.644746 14 1 0 -1.192474 1.834203 2.004382 15 1 0 -2.861999 1.850779 2.559299 16 6 0 -2.622707 2.934313 0.693415 17 1 0 -2.394295 3.969961 0.887646 18 6 0 -3.670835 2.445611 -0.112578 19 1 0 -4.307813 3.042254 -0.742726 20 6 0 -2.614857 0.621091 0.787516 21 1 0 -2.382831 -0.394106 1.067206 22 6 0 -3.666127 1.035606 -0.054713 23 1 0 -4.299675 0.385053 -0.632872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487424 0.000000 3 C 2.510833 1.396620 0.000000 4 C 2.930758 2.511053 1.486921 0.000000 5 C 2.482331 2.888527 2.545395 1.501672 0.000000 6 C 1.501563 2.545881 2.888053 2.482378 1.333180 7 H 2.180856 1.093433 2.162627 3.472885 3.922220 8 H 3.473055 2.162510 1.093318 2.180921 3.473141 9 H 3.497591 3.978383 3.505876 2.195483 1.092940 10 H 2.195366 3.506358 3.977913 3.497652 2.137014 11 O 4.144683 3.622401 2.374237 1.214329 2.362256 12 O 1.214287 2.374420 3.622149 4.144656 3.567026 13 C 3.110663 2.671954 2.672655 3.110494 3.497737 14 H 2.720912 2.752867 2.753065 2.720326 2.690376 15 H 4.080636 3.749562 3.750893 4.081606 4.397603 16 C 3.772543 2.796483 2.142145 2.728003 3.729962 17 H 4.460398 3.568548 2.576222 2.662928 3.792352 18 C 4.266664 3.015631 2.669353 3.749927 4.815365 19 H 5.186313 3.824837 3.304227 4.369963 5.604070 20 C 2.726278 2.138237 2.794151 3.769984 4.121294 21 H 2.662451 2.573624 3.567375 4.459423 4.494925 22 C 3.749699 2.667404 3.014677 4.264919 5.006045 23 H 4.369582 3.302241 3.823859 5.184649 5.911068 6 7 8 9 10 6 C 0.000000 7 H 3.472843 0.000000 8 H 3.922466 2.492614 0.000000 9 H 2.137028 5.007297 4.332526 0.000000 10 H 1.092949 4.332118 5.007528 2.529539 0.000000 11 O 3.567037 4.503073 2.631022 2.574840 4.492632 12 O 2.362232 2.630581 4.502964 4.492624 2.574837 13 C 3.497720 3.411721 3.410422 4.298845 4.299256 14 H 2.690570 3.700165 3.698943 3.394597 3.395381 15 H 4.397106 4.404838 4.404303 5.068147 5.067856 16 C 4.123198 3.427498 2.442513 4.500008 5.110031 17 H 4.495084 4.289342 2.738939 4.347822 5.473267 18 C 5.007130 3.186401 2.573409 5.700292 6.005837 19 H 5.912146 3.842799 2.850336 6.444782 6.947625 20 C 3.728296 2.441229 3.423341 5.108077 4.499143 21 H 3.792379 2.737815 4.286410 5.473116 4.348699 22 C 4.814699 2.574241 3.182946 6.004508 5.700131 23 H 5.603344 2.850760 3.839566 6.946361 6.444508 11 12 13 14 15 11 O 0.000000 12 O 5.358253 0.000000 13 C 3.835608 3.836774 0.000000 14 H 3.516818 3.518607 1.098316 0.000000 15 H 4.655528 4.655085 1.112181 1.759409 0.000000 16 C 3.120620 4.707168 1.519883 2.230346 2.170906 17 H 2.621517 5.503360 2.289140 2.693127 2.739362 18 C 4.189381 5.012829 2.358072 3.316265 2.854290 19 H 4.597252 5.949846 3.394252 4.325658 3.796493 20 C 4.704167 3.120586 1.520018 2.230600 2.170812 21 H 5.501878 2.622592 2.289322 2.694552 2.737783 22 C 5.010412 4.190304 2.357806 3.316111 2.853803 23 H 5.947663 4.597856 3.393830 4.325487 3.795421 16 17 18 19 20 16 C 0.000000 17 H 1.078177 0.000000 18 C 1.409619 2.225679 0.000000 19 H 2.216694 2.679609 1.076480 0.000000 20 C 2.315148 3.357619 2.292189 3.327125 0.000000 21 H 3.357922 4.367775 3.333892 4.334740 1.078281 22 C 2.292054 3.334073 1.411200 2.216248 1.409376 23 H 3.327159 4.335207 2.216313 2.659483 2.216264 21 22 23 21 H 0.000000 22 C 2.224776 0.000000 23 H 2.677992 1.076508 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139040 -1.464227 -0.253390 2 6 0 0.056543 -0.698867 -0.927819 3 6 0 0.055567 0.697752 -0.928827 4 6 0 1.135049 1.466528 -0.254559 5 6 0 2.230436 0.669440 0.393360 6 6 0 2.232152 -0.663739 0.393924 7 1 0 -0.461332 -1.247842 -1.719038 8 1 0 -0.465863 1.244768 -1.718908 9 1 0 3.019363 1.268846 0.854689 10 1 0 3.023007 -1.260691 0.855154 11 8 0 1.156632 2.680328 -0.225939 12 8 0 1.164501 -2.677920 -0.225215 13 6 0 -1.051098 -0.000990 1.401439 14 1 0 -0.004317 0.000932 1.733921 15 1 0 -1.658563 -0.002975 2.333065 16 6 0 -1.465842 1.156329 0.507769 17 1 0 -1.229736 2.182738 0.738427 18 6 0 -2.536127 0.702859 -0.289652 19 1 0 -3.187990 1.325944 -0.877571 20 6 0 -1.461423 -1.158815 0.506157 21 1 0 -1.224689 -2.185034 0.737501 22 6 0 -2.533497 -0.708339 -0.290128 23 1 0 -3.183746 -1.333536 -0.877642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358163 0.9439357 0.6127556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6295119139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000532 -0.000704 -0.002784 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485276812097E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0012 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 -0.000038622 -0.000044446 0.000041291 2 6 0.000107975 0.000188792 -0.000080058 3 6 -0.000047818 -0.000210546 -0.000091177 4 6 -0.000043578 0.000032678 0.000090426 5 6 0.000003979 -0.000018375 0.000004404 6 6 0.000036630 0.000022228 -0.000039932 7 1 -0.000043892 0.000008626 0.000061317 8 1 0.000021189 0.000020295 0.000017707 9 1 -0.000002030 -0.000006102 -0.000011678 10 1 -0.000022087 0.000006133 0.000019168 11 8 0.000026631 -0.000032382 -0.000020257 12 8 0.000003431 0.000042342 -0.000003435 13 6 -0.000021631 0.000024557 -0.000011787 14 1 0.000014780 -0.000006652 -0.000039161 15 1 0.000038569 0.000008892 0.000029329 16 6 -0.000188339 -0.000125784 -0.000070863 17 1 -0.000062142 -0.000001727 -0.000031007 18 6 0.000245412 0.000122079 0.000102704 19 1 0.000011176 0.000017823 0.000027723 20 6 0.000053945 -0.000084439 0.000156351 21 1 0.000021600 0.000015506 -0.000013241 22 6 -0.000127508 0.000014871 -0.000118138 23 1 0.000012331 0.000005631 -0.000019687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245412 RMS 0.000072290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256619 RMS 0.000036697 Search for a saddle point. Step number 38 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 14 15 16 17 19 20 21 23 24 25 26 27 28 29 30 31 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12304 0.00193 0.00209 0.00607 0.00979 Eigenvalues --- 0.01176 0.01716 0.01867 0.01969 0.02238 Eigenvalues --- 0.02347 0.02458 0.02992 0.03351 0.03449 Eigenvalues --- 0.03745 0.04051 0.04132 0.04645 0.05292 Eigenvalues --- 0.05760 0.06029 0.06634 0.07750 0.08283 Eigenvalues --- 0.09038 0.09231 0.10238 0.10347 0.10467 Eigenvalues --- 0.11185 0.13225 0.14261 0.14768 0.15640 Eigenvalues --- 0.16831 0.17626 0.18704 0.22138 0.23533 Eigenvalues --- 0.25048 0.25613 0.25947 0.26109 0.26285 Eigenvalues --- 0.26410 0.26661 0.27385 0.27629 0.28750 Eigenvalues --- 0.32515 0.32723 0.35380 0.36126 0.37555 Eigenvalues --- 0.37958 0.39335 0.46528 0.61715 0.66334 Eigenvalues --- 0.69979 0.82391 0.83802 Eigenvectors required to have negative eigenvalues: R8 R4 D44 D52 D53 1 0.51081 -0.22999 -0.19437 0.19139 0.18007 D54 D46 D12 R23 D63 1 0.17235 -0.16977 -0.16872 -0.16428 -0.16414 RFO step: Lambda0=9.869641482D-08 Lambda=-1.06241720D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065795 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81082 0.00000 0.00000 -0.00035 -0.00035 2.81047 R2 2.83754 -0.00001 0.00000 0.00011 0.00011 2.83765 R3 2.29467 -0.00004 0.00000 -0.00002 -0.00002 2.29465 R4 2.63923 -0.00018 0.00000 -0.00006 -0.00006 2.63917 R5 2.06629 -0.00003 0.00000 -0.00015 -0.00015 2.06613 R6 2.80987 0.00003 0.00000 0.00057 0.00057 2.81044 R7 2.06607 -0.00001 0.00000 0.00008 0.00008 2.06615 R8 4.04807 0.00001 0.00000 -0.00478 -0.00478 4.04328 R9 2.83775 -0.00001 0.00000 -0.00011 -0.00011 2.83764 R10 2.29475 -0.00003 0.00000 -0.00009 -0.00009 2.29465 R11 2.51935 -0.00004 0.00000 -0.00005 -0.00005 2.51930 R12 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R13 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R14 2.07552 0.00000 0.00000 0.00008 0.00008 2.07560 R15 2.10172 0.00000 0.00000 -0.00010 -0.00010 2.10161 R16 2.87216 0.00001 0.00000 0.00010 0.00010 2.87227 R17 2.87242 0.00000 0.00000 -0.00012 -0.00012 2.87230 R18 2.03746 -0.00002 0.00000 0.00009 0.00009 2.03755 R19 2.66379 -0.00026 0.00000 -0.00027 -0.00027 2.66353 R20 2.03425 -0.00001 0.00000 -0.00001 -0.00001 2.03424 R21 2.66678 0.00003 0.00000 -0.00017 -0.00017 2.66661 R22 2.03765 -0.00001 0.00000 -0.00014 -0.00014 2.03752 R23 2.66334 0.00014 0.00000 0.00048 0.00048 2.66382 R24 2.03430 0.00000 0.00000 -0.00006 -0.00006 2.03424 A1 2.03863 0.00000 0.00000 -0.00007 -0.00007 2.03857 A2 2.14133 0.00000 0.00000 0.00020 0.00020 2.14153 A3 2.10317 0.00000 0.00000 -0.00013 -0.00013 2.10303 A4 2.11226 0.00003 0.00000 0.00038 0.00038 2.11264 A5 1.99813 -0.00001 0.00000 0.00031 0.00031 1.99844 A6 2.09579 -0.00001 0.00000 0.00012 0.00012 2.09591 A7 2.11319 0.00000 0.00000 -0.00041 -0.00041 2.11278 A8 2.09576 0.00002 0.00000 0.00010 0.00010 2.09586 A9 1.78655 -0.00003 0.00000 0.00041 0.00041 1.78696 A10 1.99902 -0.00001 0.00000 -0.00057 -0.00057 1.99844 A11 1.67179 0.00001 0.00000 0.00052 0.00052 1.67231 A12 1.60961 0.00002 0.00000 0.00124 0.00124 1.61085 A13 2.03844 0.00000 0.00000 0.00009 0.00009 2.03853 A14 2.14170 0.00001 0.00000 -0.00018 -0.00018 2.14152 A15 2.10300 -0.00002 0.00000 0.00008 0.00008 2.10308 A16 2.13166 -0.00001 0.00000 0.00002 0.00002 2.13168 A17 2.00155 0.00001 0.00000 -0.00002 -0.00002 2.00153 A18 2.14996 0.00001 0.00000 0.00000 0.00000 2.14996 A19 2.13174 -0.00002 0.00000 -0.00001 -0.00002 2.13172 A20 2.00151 0.00001 0.00000 0.00000 0.00000 2.00150 A21 2.14992 0.00001 0.00000 0.00002 0.00002 2.14995 A22 1.84107 0.00000 0.00000 -0.00017 -0.00017 1.84090 A23 2.02276 0.00000 0.00000 -0.00019 -0.00019 2.02258 A24 2.02296 -0.00001 0.00000 -0.00037 -0.00037 2.02259 A25 1.92287 0.00000 0.00000 0.00039 0.00039 1.92326 A26 1.92258 0.00001 0.00000 0.00064 0.00064 1.92322 A27 1.73152 0.00000 0.00000 -0.00021 -0.00021 1.73130 A28 1.60832 -0.00003 0.00000 0.00091 0.00091 1.60923 A29 1.76373 0.00002 0.00000 0.00081 0.00081 1.76454 A30 1.66193 0.00000 0.00000 0.00060 0.00060 1.66253 A31 2.14046 0.00000 0.00000 0.00041 0.00041 2.14086 A32 1.87010 0.00005 0.00000 0.00010 0.00010 1.87020 A33 2.20625 -0.00005 0.00000 -0.00138 -0.00138 2.20487 A34 2.19264 -0.00006 0.00000 -0.00047 -0.00047 2.19216 A35 1.89702 0.00006 0.00000 0.00016 0.00016 1.89718 A36 2.18923 0.00000 0.00000 0.00040 0.00040 2.18963 A37 2.14041 0.00001 0.00000 0.00024 0.00024 2.14065 A38 1.86989 -0.00004 0.00000 0.00019 0.00019 1.87008 A39 2.20485 0.00004 0.00000 0.00030 0.00030 2.20515 A40 1.89743 -0.00005 0.00000 -0.00028 -0.00028 1.89715 A41 2.18931 0.00002 0.00000 0.00022 0.00022 2.18953 A42 2.19222 0.00003 0.00000 0.00000 0.00000 2.19223 D1 -0.02108 -0.00002 0.00000 -0.00124 -0.00124 -0.02232 D2 2.70909 0.00002 0.00000 0.00082 0.00082 2.70991 D3 3.13165 -0.00001 0.00000 -0.00123 -0.00123 3.13042 D4 -0.42136 0.00003 0.00000 0.00083 0.00083 -0.42054 D5 0.02199 0.00002 0.00000 0.00050 0.00050 0.02249 D6 -3.11380 0.00000 0.00000 -0.00006 -0.00006 -3.11386 D7 -3.13048 0.00001 0.00000 0.00049 0.00049 -3.12998 D8 0.01692 -0.00001 0.00000 -0.00007 -0.00007 0.01685 D9 -0.00144 0.00000 0.00000 0.00141 0.00141 -0.00003 D10 2.71108 0.00002 0.00000 -0.00113 -0.00113 2.70994 D11 -1.82760 0.00002 0.00000 0.00064 0.00064 -1.82696 D12 -2.70893 -0.00004 0.00000 -0.00081 -0.00081 -2.70974 D13 0.00358 -0.00003 0.00000 -0.00335 -0.00335 0.00023 D14 1.74809 -0.00002 0.00000 -0.00158 -0.00158 1.74651 D15 0.02324 0.00002 0.00000 -0.00079 -0.00079 0.02245 D16 -3.12874 0.00000 0.00000 -0.00153 -0.00153 -3.13027 D17 -2.71147 0.00000 0.00000 0.00146 0.00146 -2.71001 D18 0.41973 -0.00002 0.00000 0.00072 0.00072 0.42045 D19 1.91167 -0.00002 0.00000 -0.00008 -0.00008 1.91159 D20 -1.24031 -0.00004 0.00000 -0.00081 -0.00081 -1.24113 D21 0.66173 0.00001 0.00000 0.00024 0.00024 0.66196 D22 2.82361 0.00001 0.00000 0.00104 0.00104 2.82465 D23 -1.21347 -0.00004 0.00000 0.00000 0.00000 -1.21347 D24 -1.49546 0.00002 0.00000 0.00039 0.00039 -1.49507 D25 0.66642 0.00002 0.00000 0.00120 0.00120 0.66762 D26 2.91253 -0.00003 0.00000 0.00015 0.00015 2.91268 D27 2.78169 0.00003 0.00000 0.00076 0.00076 2.78245 D28 -1.33962 0.00003 0.00000 0.00156 0.00156 -1.33805 D29 0.90649 -0.00002 0.00000 0.00052 0.00052 0.90701 D30 -0.02285 -0.00002 0.00000 0.00005 0.00005 -0.02280 D31 3.11379 -0.00001 0.00000 -0.00011 -0.00011 3.11368 D32 3.12890 0.00000 0.00000 0.00077 0.00077 3.12966 D33 -0.01765 0.00001 0.00000 0.00061 0.00061 -0.01704 D34 0.00014 0.00000 0.00000 0.00007 0.00007 0.00020 D35 3.13543 0.00002 0.00000 0.00068 0.00068 3.13610 D36 -3.13608 -0.00001 0.00000 0.00023 0.00023 -3.13584 D37 -0.00079 0.00002 0.00000 0.00084 0.00084 0.00006 D38 0.99446 -0.00001 0.00000 -0.00143 -0.00143 0.99303 D39 -0.83098 -0.00002 0.00000 -0.00310 -0.00310 -0.83408 D40 2.67235 -0.00002 0.00000 -0.00051 -0.00051 2.67185 D41 3.08256 -0.00001 0.00000 -0.00148 -0.00148 3.08108 D42 1.25713 -0.00002 0.00000 -0.00316 -0.00316 1.25397 D43 -1.52272 -0.00002 0.00000 -0.00056 -0.00056 -1.52328 D44 -1.18373 0.00000 0.00000 -0.00073 -0.00073 -1.18446 D45 -3.00917 0.00000 0.00000 -0.00240 -0.00240 -3.01157 D46 0.49416 -0.00001 0.00000 0.00020 0.00020 0.49436 D47 0.83544 0.00000 0.00000 -0.00128 -0.00128 0.83415 D48 -2.67250 0.00004 0.00000 0.00068 0.00068 -2.67182 D49 -1.25259 0.00000 0.00000 -0.00130 -0.00130 -1.25389 D50 1.52266 0.00004 0.00000 0.00066 0.00066 1.52332 D51 3.01349 -0.00001 0.00000 -0.00186 -0.00186 3.01163 D52 -0.49445 0.00004 0.00000 0.00010 0.00010 -0.49435 D53 -1.73799 -0.00002 0.00000 -0.00031 -0.00031 -1.73830 D54 1.30830 -0.00001 0.00000 0.00071 0.00071 1.30901 D55 2.90672 0.00001 0.00000 -0.00147 -0.00147 2.90526 D56 -0.33017 0.00001 0.00000 -0.00045 -0.00045 -0.33062 D57 0.14446 -0.00001 0.00000 0.00075 0.00075 0.14521 D58 -3.09244 -0.00001 0.00000 0.00177 0.00177 -3.09067 D59 -0.00055 -0.00001 0.00000 0.00050 0.00050 -0.00004 D60 -3.04776 0.00001 0.00000 0.00106 0.00106 -3.04670 D61 3.04597 0.00000 0.00000 0.00146 0.00146 3.04743 D62 -0.00124 0.00001 0.00000 0.00202 0.00202 0.00077 D63 0.33099 -0.00001 0.00000 -0.00032 -0.00032 0.33068 D64 -2.90517 -0.00003 0.00000 -0.00086 -0.00086 -2.90603 D65 3.08881 0.00002 0.00000 0.00172 0.00172 3.09053 D66 -0.14735 0.00001 0.00000 0.00118 0.00118 -0.14618 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002059 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-4.818600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004737 0.291567 0.110203 2 6 0 -1.060167 1.025881 -0.623715 3 6 0 -1.063874 2.421257 -0.681721 4 6 0 -0.003166 3.219763 -0.011557 5 6 0 1.075898 2.452670 0.696987 6 6 0 1.079421 1.120674 0.752467 7 1 0 -1.556977 0.443523 -1.404391 8 1 0 -1.563800 2.934126 -1.507843 9 1 0 1.851718 3.072452 1.153575 10 1 0 1.858383 0.545132 1.258894 11 8 0 0.016369 4.433694 -0.033082 12 8 0 0.030950 -0.919836 0.189476 13 6 0 -2.229754 1.815564 1.644632 14 1 0 -1.191878 1.833354 2.003641 15 1 0 -2.860910 1.851558 2.559603 16 6 0 -2.621786 2.933559 0.692471 17 1 0 -2.394916 3.969607 0.886653 18 6 0 -3.670231 2.445103 -0.113010 19 1 0 -4.307407 3.042337 -0.742388 20 6 0 -2.615226 0.620608 0.788033 21 1 0 -2.382484 -0.394497 1.067187 22 6 0 -3.666331 1.035201 -0.054790 23 1 0 -4.299636 0.384673 -0.633181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487237 0.000000 3 C 2.510907 1.396586 0.000000 4 C 2.930738 2.510997 1.487223 0.000000 5 C 2.482352 2.888383 2.545672 1.501614 0.000000 6 C 1.501622 2.545722 2.888273 2.482317 1.333155 7 H 2.180835 1.093351 2.162600 3.473014 3.922308 8 H 3.472967 2.162575 1.093361 2.180834 3.472906 9 H 3.497611 3.978227 3.506143 2.195410 1.092931 10 H 2.195402 3.506176 3.978117 3.497580 2.136990 11 O 4.144621 3.622288 2.374354 1.214279 2.362215 12 O 1.214277 2.374369 3.622227 4.144618 3.566971 13 C 3.109661 2.671504 2.671714 3.110054 3.497324 14 H 2.719210 2.751793 2.751942 2.719594 2.689556 15 H 4.079836 3.749391 3.749676 4.080386 4.396491 16 C 3.770647 2.794680 2.139613 2.726671 3.728826 17 H 4.459730 3.567673 2.574657 2.662615 3.792575 18 C 4.265318 3.014539 2.667789 3.749367 4.814758 19 H 5.185387 3.824232 3.303018 4.369449 5.603524 20 C 2.726156 2.139039 2.794496 3.770651 4.121788 21 H 2.661828 2.573936 3.567336 4.459565 4.494866 22 C 3.749261 2.667556 3.014461 4.265320 5.006308 23 H 4.369086 3.302332 3.823635 5.184960 5.911203 6 7 8 9 10 6 C 0.000000 7 H 3.472919 0.000000 8 H 3.922273 2.492761 0.000000 9 H 2.136999 5.007361 4.332210 0.000000 10 H 1.092932 4.332216 5.007341 2.529522 0.000000 11 O 3.566969 4.503041 2.630695 2.574809 4.492564 12 O 2.362189 2.630717 4.503015 4.492555 2.574742 13 C 3.497066 3.410523 3.410685 4.298757 4.298332 14 H 2.689266 3.698596 3.698722 3.394326 3.393856 15 H 4.396150 4.404095 4.404380 5.067184 5.066588 16 C 4.121781 3.425044 2.441457 4.499349 5.108555 17 H 4.495046 4.287691 2.737989 4.348567 5.473221 18 C 5.006232 3.184310 2.573277 5.699975 6.004797 19 H 5.911454 3.841477 2.850440 6.444408 6.946807 20 C 3.728505 2.440897 3.424750 5.108693 4.498953 21 H 3.792042 2.737232 4.287279 5.473177 4.347943 22 C 4.814679 2.573107 3.184010 6.004948 5.699859 23 H 5.603211 2.849633 3.840514 6.946640 6.444136 11 12 13 14 15 11 O 0.000000 12 O 5.358174 0.000000 13 C 3.835935 3.835449 0.000000 14 H 3.517083 3.516612 1.098358 0.000000 15 H 4.654908 4.654135 1.112126 1.759287 0.000000 16 C 3.120367 4.705174 1.519939 2.230304 2.171195 17 H 2.622133 5.502503 2.289479 2.694168 2.738986 18 C 4.189499 5.011292 2.358092 3.316125 2.854848 19 H 4.597176 5.948826 3.394036 4.325371 3.796505 20 C 4.705226 3.119853 1.519957 2.230331 2.171188 21 H 5.502410 2.621263 2.289353 2.694032 2.738788 22 C 5.011238 4.189477 2.358125 3.316188 2.854854 23 H 5.948326 4.597008 3.394155 4.325467 3.796782 16 17 18 19 20 16 C 0.000000 17 H 1.078227 0.000000 18 C 1.409477 2.224829 0.000000 19 H 2.216297 2.677914 1.076475 0.000000 20 C 2.314934 3.357687 2.292095 3.327227 0.000000 21 H 3.357623 4.367854 3.333840 4.334942 1.078208 22 C 2.291994 3.333699 1.411109 2.216386 1.409631 23 H 3.327064 4.334698 2.216326 2.659918 2.216473 21 22 23 21 H 0.000000 22 C 2.225114 0.000000 23 H 2.678400 1.076475 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136629 -1.465368 -0.253860 2 6 0 0.055476 -0.698270 -0.928058 3 6 0 0.055632 0.698317 -0.928077 4 6 0 1.136830 1.465370 -0.253931 5 6 0 2.231338 0.666535 0.393187 6 6 0 2.231176 -0.666620 0.393314 7 1 0 -0.464124 -1.246333 -1.718665 8 1 0 -0.464050 1.246428 -1.718611 9 1 0 3.021392 1.264675 0.854209 10 1 0 3.021068 -1.264847 0.854502 11 8 0 1.160485 2.679089 -0.225652 12 8 0 1.160247 -2.679085 -0.225577 13 6 0 -1.050447 -0.000225 1.401448 14 1 0 -0.003350 -0.000228 1.733077 15 1 0 -1.656959 -0.000509 2.333633 16 6 0 -1.463275 1.157423 0.507224 17 1 0 -1.227325 2.183883 0.738048 18 6 0 -2.534606 0.705737 -0.289554 19 1 0 -3.185941 1.330350 -0.876427 20 6 0 -1.463134 -1.157511 0.506658 21 1 0 -1.226997 -2.183971 0.737204 22 6 0 -2.534619 -0.705372 -0.289928 23 1 0 -3.185561 -1.329568 -0.877680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359258 0.9441887 0.6128509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6527999490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 -0.000072 0.000653 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485272237278E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0012 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 0.000013071 0.000009773 -0.000009974 2 6 -0.000032594 -0.000064854 0.000040748 3 6 -0.000039340 0.000079079 0.000027938 4 6 -0.000019451 -0.000020047 -0.000021639 5 6 -0.000000005 0.000004730 0.000008748 6 6 0.000004876 -0.000006721 -0.000000698 7 1 0.000011661 -0.000003403 -0.000011418 8 1 0.000008131 0.000003530 0.000005062 9 1 -0.000001582 -0.000001692 -0.000000261 10 1 -0.000000321 0.000000702 -0.000002245 11 8 0.000003833 0.000008376 0.000003728 12 8 0.000000701 -0.000011661 0.000001743 13 6 -0.000021628 0.000007312 0.000021250 14 1 0.000002527 -0.000000135 -0.000010812 15 1 0.000010570 0.000002889 0.000005975 16 6 0.000131591 0.000059230 0.000024501 17 1 0.000010825 -0.000005230 0.000025565 18 6 -0.000115726 -0.000103020 -0.000037172 19 1 0.000005739 -0.000011409 -0.000027680 20 6 0.000061770 0.000009165 -0.000039267 21 1 -0.000021827 -0.000009341 0.000017854 22 6 -0.000006066 0.000051858 -0.000026064 23 1 -0.000006753 0.000000871 0.000004119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131591 RMS 0.000033516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135398 RMS 0.000017210 Search for a saddle point. Step number 39 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 14 15 16 17 19 20 21 23 24 25 26 27 28 29 30 31 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11527 0.00169 0.00252 0.00623 0.00961 Eigenvalues --- 0.01084 0.01259 0.01803 0.01970 0.02175 Eigenvalues --- 0.02344 0.02397 0.02978 0.03363 0.03450 Eigenvalues --- 0.03742 0.04053 0.04178 0.04644 0.05216 Eigenvalues --- 0.05749 0.06030 0.06654 0.07749 0.08261 Eigenvalues --- 0.09038 0.09221 0.10255 0.10346 0.10464 Eigenvalues --- 0.11122 0.13216 0.14225 0.14613 0.15596 Eigenvalues --- 0.16835 0.17588 0.18542 0.22165 0.23501 Eigenvalues --- 0.25132 0.25617 0.25946 0.26116 0.26281 Eigenvalues --- 0.26408 0.26661 0.27385 0.27638 0.28764 Eigenvalues --- 0.32552 0.32724 0.35410 0.36181 0.37554 Eigenvalues --- 0.38203 0.39334 0.46585 0.61756 0.66281 Eigenvalues --- 0.69990 0.82393 0.83801 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D44 D12 1 -0.55445 0.22610 -0.18737 0.18532 0.16808 D46 R19 D54 D10 R23 1 0.16665 0.16157 -0.16138 -0.16090 0.15808 RFO step: Lambda0=9.808095372D-08 Lambda=-1.76642647D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030512 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81047 0.00001 0.00000 -0.00005 -0.00005 2.81042 R2 2.83765 0.00000 0.00000 0.00001 0.00001 2.83766 R3 2.29465 0.00001 0.00000 0.00001 0.00001 2.29466 R4 2.63917 0.00007 0.00000 -0.00002 -0.00002 2.63914 R5 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06613 R6 2.81044 -0.00002 0.00000 -0.00001 -0.00001 2.81044 R7 2.06615 -0.00001 0.00000 -0.00003 -0.00003 2.06613 R8 4.04328 -0.00006 0.00000 -0.00002 -0.00002 4.04327 R9 2.83764 0.00001 0.00000 0.00002 0.00002 2.83766 R10 2.29465 0.00001 0.00000 0.00001 0.00001 2.29466 R11 2.51930 0.00001 0.00000 0.00000 0.00000 2.51930 R12 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R13 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R14 2.07560 0.00000 0.00000 0.00003 0.00003 2.07562 R15 2.10161 0.00000 0.00000 -0.00004 -0.00004 2.10158 R16 2.87227 -0.00001 0.00000 0.00001 0.00001 2.87227 R17 2.87230 0.00001 0.00000 -0.00004 -0.00004 2.87226 R18 2.03755 0.00000 0.00000 -0.00002 -0.00002 2.03753 R19 2.66353 0.00014 0.00000 0.00017 0.00017 2.66370 R20 2.03424 0.00001 0.00000 0.00002 0.00002 2.03426 R21 2.66661 -0.00005 0.00000 -0.00001 -0.00001 2.66660 R22 2.03752 0.00001 0.00000 0.00001 0.00001 2.03753 R23 2.66382 0.00003 0.00000 -0.00014 -0.00014 2.66367 R24 2.03424 0.00000 0.00000 0.00002 0.00002 2.03426 A1 2.03857 0.00000 0.00000 -0.00001 -0.00001 2.03856 A2 2.14153 0.00000 0.00000 0.00002 0.00002 2.14154 A3 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10303 A4 2.11264 -0.00001 0.00000 0.00009 0.00009 2.11272 A5 1.99844 0.00000 0.00000 -0.00003 -0.00003 1.99841 A6 2.09591 0.00000 0.00000 0.00006 0.00006 2.09597 A7 2.11278 -0.00001 0.00000 -0.00009 -0.00009 2.11269 A8 2.09586 0.00001 0.00000 0.00011 0.00011 2.09597 A9 1.78696 0.00000 0.00000 0.00016 0.00016 1.78712 A10 1.99844 0.00000 0.00000 -0.00003 -0.00003 1.99841 A11 1.67231 0.00000 0.00000 -0.00002 -0.00002 1.67229 A12 1.61085 0.00000 0.00000 -0.00012 -0.00012 1.61073 A13 2.03853 0.00000 0.00000 0.00004 0.00004 2.03857 A14 2.14152 0.00000 0.00000 0.00001 0.00001 2.14154 A15 2.10308 -0.00001 0.00000 -0.00005 -0.00005 2.10303 A16 2.13168 0.00001 0.00000 0.00001 0.00001 2.13169 A17 2.00153 0.00000 0.00000 -0.00001 -0.00001 2.00152 A18 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A19 2.13172 0.00000 0.00000 -0.00003 -0.00003 2.13169 A20 2.00150 0.00000 0.00000 0.00002 0.00002 2.00152 A21 2.14995 0.00000 0.00000 0.00002 0.00002 2.14996 A22 1.84090 0.00000 0.00000 -0.00004 -0.00004 1.84086 A23 2.02258 0.00000 0.00000 -0.00013 -0.00013 2.02245 A24 2.02259 0.00000 0.00000 -0.00015 -0.00015 2.02245 A25 1.92326 0.00001 0.00000 0.00011 0.00011 1.92336 A26 1.92322 0.00001 0.00000 0.00015 0.00015 1.92337 A27 1.73130 -0.00001 0.00000 0.00009 0.00009 1.73139 A28 1.60923 -0.00001 0.00000 0.00003 0.00003 1.60926 A29 1.76454 0.00002 0.00000 0.00008 0.00008 1.76462 A30 1.66253 -0.00001 0.00000 -0.00011 -0.00011 1.66242 A31 2.14086 -0.00001 0.00000 -0.00027 -0.00027 2.14060 A32 1.87020 -0.00001 0.00000 -0.00002 -0.00002 1.87018 A33 2.20487 0.00002 0.00000 0.00028 0.00028 2.20515 A34 2.19216 0.00002 0.00000 0.00010 0.00009 2.19226 A35 1.89718 -0.00001 0.00000 0.00001 0.00001 1.89719 A36 2.18963 -0.00001 0.00000 -0.00016 -0.00016 2.18947 A37 2.14065 -0.00001 0.00000 -0.00004 -0.00004 2.14061 A38 1.87008 0.00002 0.00000 0.00011 0.00011 1.87019 A39 2.20515 -0.00001 0.00000 -0.00001 -0.00001 2.20514 A40 1.89715 0.00001 0.00000 0.00005 0.00005 1.89720 A41 2.18953 -0.00001 0.00000 -0.00006 -0.00006 2.18947 A42 2.19223 0.00000 0.00000 0.00003 0.00003 2.19226 D1 -0.02232 0.00001 0.00000 -0.00003 -0.00003 -0.02235 D2 2.70991 0.00000 0.00000 0.00029 0.00029 2.71020 D3 3.13042 0.00001 0.00000 -0.00003 -0.00003 3.13039 D4 -0.42054 -0.00001 0.00000 0.00030 0.00030 -0.42024 D5 0.02249 0.00000 0.00000 0.00010 0.00010 0.02259 D6 -3.11386 0.00000 0.00000 0.00005 0.00005 -3.11381 D7 -3.12998 0.00000 0.00000 0.00009 0.00009 -3.12989 D8 0.01685 0.00000 0.00000 0.00005 0.00005 0.01690 D9 -0.00003 -0.00001 0.00000 0.00006 0.00006 0.00003 D10 2.70994 -0.00001 0.00000 0.00003 0.00003 2.70997 D11 -1.82696 -0.00001 0.00000 0.00002 0.00002 -1.82694 D12 -2.70974 0.00001 0.00000 -0.00026 -0.00026 -2.71000 D13 0.00023 0.00001 0.00000 -0.00029 -0.00029 -0.00006 D14 1.74651 0.00001 0.00000 -0.00030 -0.00030 1.74621 D15 0.02245 0.00000 0.00000 -0.00015 -0.00015 0.02230 D16 -3.13027 0.00000 0.00000 -0.00015 -0.00015 -3.13043 D17 -2.71001 0.00000 0.00000 -0.00015 -0.00015 -2.71016 D18 0.42045 0.00000 0.00000 -0.00015 -0.00015 0.42030 D19 1.91159 0.00000 0.00000 0.00000 0.00000 1.91160 D20 -1.24113 0.00000 0.00000 -0.00001 -0.00001 -1.24113 D21 0.66196 0.00000 0.00000 0.00010 0.00010 0.66206 D22 2.82465 -0.00001 0.00000 -0.00016 -0.00016 2.82449 D23 -1.21347 0.00001 0.00000 0.00012 0.00012 -1.21335 D24 -1.49507 0.00000 0.00000 0.00015 0.00015 -1.49492 D25 0.66762 -0.00001 0.00000 -0.00010 -0.00010 0.66751 D26 2.91268 0.00001 0.00000 0.00018 0.00018 2.91285 D27 2.78245 0.00000 0.00000 0.00021 0.00021 2.78265 D28 -1.33805 -0.00001 0.00000 -0.00005 -0.00005 -1.33810 D29 0.90701 0.00001 0.00000 0.00023 0.00023 0.90724 D30 -0.02280 0.00000 0.00000 0.00022 0.00022 -0.02258 D31 3.11368 0.00000 0.00000 0.00014 0.00014 3.11382 D32 3.12966 0.00000 0.00000 0.00022 0.00022 3.12988 D33 -0.01704 0.00000 0.00000 0.00014 0.00014 -0.01690 D34 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D35 3.13610 0.00000 0.00000 -0.00015 -0.00015 3.13596 D36 -3.13584 0.00000 0.00000 -0.00011 -0.00011 -3.13596 D37 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D38 0.99303 0.00001 0.00000 -0.00044 -0.00044 0.99259 D39 -0.83408 0.00000 0.00000 -0.00050 -0.00050 -0.83458 D40 2.67185 -0.00001 0.00000 -0.00055 -0.00055 2.67130 D41 3.08108 0.00001 0.00000 -0.00050 -0.00050 3.08058 D42 1.25397 0.00000 0.00000 -0.00056 -0.00056 1.25342 D43 -1.52328 -0.00001 0.00000 -0.00061 -0.00061 -1.52389 D44 -1.18446 0.00002 0.00000 -0.00025 -0.00025 -1.18471 D45 -3.01157 0.00001 0.00000 -0.00031 -0.00031 -3.01188 D46 0.49436 0.00000 0.00000 -0.00036 -0.00036 0.49400 D47 0.83415 0.00001 0.00000 0.00037 0.00037 0.83453 D48 -2.67182 0.00000 0.00000 0.00052 0.00052 -2.67130 D49 -1.25389 0.00001 0.00000 0.00042 0.00042 -1.25347 D50 1.52332 0.00000 0.00000 0.00057 0.00057 1.52389 D51 3.01163 0.00000 0.00000 0.00020 0.00020 3.01183 D52 -0.49435 -0.00001 0.00000 0.00035 0.00035 -0.49399 D53 -1.73830 -0.00001 0.00000 0.00084 0.00084 -1.73746 D54 1.30901 -0.00002 0.00000 0.00020 0.00020 1.30921 D55 2.90526 0.00001 0.00000 0.00084 0.00084 2.90610 D56 -0.33062 0.00000 0.00000 0.00021 0.00021 -0.33041 D57 0.14521 0.00001 0.00000 0.00094 0.00094 0.14615 D58 -3.09067 -0.00001 0.00000 0.00031 0.00031 -3.09036 D59 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D60 -3.04670 0.00000 0.00000 -0.00016 -0.00016 -3.04686 D61 3.04743 -0.00001 0.00000 -0.00056 -0.00056 3.04687 D62 0.00077 -0.00001 0.00000 -0.00078 -0.00078 0.00000 D63 0.33068 0.00000 0.00000 -0.00028 -0.00028 0.33040 D64 -2.90603 0.00000 0.00000 -0.00007 -0.00007 -2.90610 D65 3.09053 -0.00001 0.00000 -0.00012 -0.00012 3.09041 D66 -0.14618 -0.00001 0.00000 0.00009 0.00009 -0.14609 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-3.928083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5016 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2143 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4872 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1396 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5016 -DE/DX = 0.0 ! ! R10 R(4,11) 1.2143 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3332 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0929 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1121 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5199 -DE/DX = 0.0 ! ! R17 R(13,20) 1.52 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4095 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.0765 -DE/DX = 0.0 ! ! R21 R(18,22) 1.4111 -DE/DX = -0.0001 ! ! R22 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R23 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8014 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7005 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.495 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0451 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.5021 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0534 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0837 -DE/DX = 0.0 ! ! A9 A(2,3,16) 102.3854 -DE/DX = 0.0 ! ! A10 A(4,3,8) 114.5024 -DE/DX = 0.0 ! ! A11 A(4,3,16) 95.8165 -DE/DX = 0.0 ! ! A12 A(8,3,16) 92.2947 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.7991 -DE/DX = 0.0 ! ! A14 A(3,4,11) 122.7002 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4976 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.1364 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.679 -DE/DX = 0.0 ! ! A18 A(6,5,9) 123.1839 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.1387 -DE/DX = 0.0 ! ! A20 A(1,6,10) 114.6777 -DE/DX = 0.0 ! ! A21 A(5,6,10) 123.1829 -DE/DX = 0.0 ! ! A22 A(14,13,15) 105.4758 -DE/DX = 0.0 ! ! A23 A(14,13,16) 115.8852 -DE/DX = 0.0 ! ! A24 A(14,13,20) 115.8861 -DE/DX = 0.0 ! ! A25 A(15,13,16) 110.1944 -DE/DX = 0.0 ! ! A26 A(15,13,20) 110.1926 -DE/DX = 0.0 ! ! A27 A(16,13,20) 99.1963 -DE/DX = 0.0 ! ! A28 A(3,16,13) 92.2019 -DE/DX = 0.0 ! ! A29 A(3,16,17) 101.1006 -DE/DX = 0.0 ! ! A30 A(3,16,18) 95.2561 -DE/DX = 0.0 ! ! A31 A(13,16,17) 122.6625 -DE/DX = 0.0 ! ! A32 A(13,16,18) 107.1546 -DE/DX = 0.0 ! ! A33 A(17,16,18) 126.3295 -DE/DX = 0.0 ! ! A34 A(16,18,19) 125.6018 -DE/DX = 0.0 ! ! A35 A(16,18,22) 108.7005 -DE/DX = 0.0 ! ! A36 A(19,18,22) 125.4568 -DE/DX = 0.0 ! ! A37 A(13,20,21) 122.6504 -DE/DX = 0.0 ! ! A38 A(13,20,22) 107.1478 -DE/DX = 0.0 ! ! A39 A(21,20,22) 126.346 -DE/DX = 0.0 ! ! A40 A(18,22,20) 108.6988 -DE/DX = 0.0 ! ! A41 A(18,22,23) 125.4507 -DE/DX = 0.0 ! ! A42 A(20,22,23) 125.6053 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2787 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 155.2666 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.3598 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -24.095 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2886 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.411 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.3348 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.9655 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 155.2684 -DE/DX = 0.0 ! ! D11 D(1,2,3,16) -104.677 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -155.2569 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.0132 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 100.0679 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.2862 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.3515 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -155.2722 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) 24.0901 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) 109.5263 -DE/DX = 0.0 ! ! D20 D(16,3,4,11) -71.1114 -DE/DX = 0.0 ! ! D21 D(2,3,16,13) 37.9278 -DE/DX = 0.0 ! ! D22 D(2,3,16,17) 161.8406 -DE/DX = 0.0 ! ! D23 D(2,3,16,18) -69.527 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) -85.6612 -DE/DX = 0.0 ! ! D25 D(4,3,16,17) 38.2516 -DE/DX = 0.0 ! ! D26 D(4,3,16,18) 166.8841 -DE/DX = 0.0 ! ! D27 D(8,3,16,13) 159.4225 -DE/DX = 0.0 ! ! D28 D(8,3,16,17) -76.6647 -DE/DX = 0.0 ! ! D29 D(8,3,16,18) 51.9677 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -1.3063 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 178.401 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 179.3164 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) -0.9763 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 0.0116 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 179.6855 -DE/DX = 0.0 ! ! D36 D(9,5,6,1) -179.6706 -DE/DX = 0.0 ! ! D37 D(9,5,6,10) 0.0033 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 56.8962 -DE/DX = 0.0 ! ! D39 D(14,13,16,17) -47.7894 -DE/DX = 0.0 ! ! D40 D(14,13,16,18) 153.0855 -DE/DX = 0.0 ! ! D41 D(15,13,16,3) 176.533 -DE/DX = 0.0 ! ! D42 D(15,13,16,17) 71.8473 -DE/DX = 0.0 ! ! D43 D(15,13,16,18) -87.2778 -DE/DX = 0.0 ! ! D44 D(20,13,16,3) -67.8646 -DE/DX = 0.0 ! ! D45 D(20,13,16,17) -172.5502 -DE/DX = 0.0 ! ! D46 D(20,13,16,18) 28.3247 -DE/DX = 0.0 ! ! D47 D(14,13,20,21) 47.7934 -DE/DX = 0.0 ! ! D48 D(14,13,20,22) -153.0841 -DE/DX = 0.0 ! ! D49 D(15,13,20,21) -71.8426 -DE/DX = 0.0 ! ! D50 D(15,13,20,22) 87.2799 -DE/DX = 0.0 ! ! D51 D(16,13,20,21) 172.5536 -DE/DX = 0.0 ! ! D52 D(16,13,20,22) -28.3239 -DE/DX = 0.0 ! ! D53 D(3,16,18,19) -99.5973 -DE/DX = 0.0 ! ! D54 D(3,16,18,22) 75.0005 -DE/DX = 0.0 ! ! D55 D(13,16,18,19) 166.4589 -DE/DX = 0.0 ! ! D56 D(13,16,18,22) -18.9433 -DE/DX = 0.0 ! ! D57 D(17,16,18,19) 8.32 -DE/DX = 0.0 ! ! D58 D(17,16,18,22) -177.0822 -DE/DX = 0.0 ! ! D59 D(16,18,22,20) -0.0025 -DE/DX = 0.0 ! ! D60 D(16,18,22,23) -174.5632 -DE/DX = 0.0 ! ! D61 D(19,18,22,20) 174.605 -DE/DX = 0.0 ! ! D62 D(19,18,22,23) 0.0443 -DE/DX = 0.0 ! ! D63 D(13,20,22,18) 18.9464 -DE/DX = 0.0 ! ! D64 D(13,20,22,23) -166.5034 -DE/DX = 0.0 ! ! D65 D(21,20,22,18) 177.0746 -DE/DX = 0.0 ! ! D66 D(21,20,22,23) -8.3753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004737 0.291567 0.110203 2 6 0 -1.060167 1.025881 -0.623715 3 6 0 -1.063874 2.421257 -0.681721 4 6 0 -0.003166 3.219763 -0.011557 5 6 0 1.075898 2.452670 0.696987 6 6 0 1.079421 1.120674 0.752467 7 1 0 -1.556977 0.443523 -1.404391 8 1 0 -1.563800 2.934126 -1.507843 9 1 0 1.851718 3.072452 1.153575 10 1 0 1.858383 0.545132 1.258894 11 8 0 0.016369 4.433694 -0.033082 12 8 0 0.030950 -0.919836 0.189476 13 6 0 -2.229754 1.815564 1.644632 14 1 0 -1.191878 1.833354 2.003641 15 1 0 -2.860910 1.851558 2.559603 16 6 0 -2.621786 2.933559 0.692471 17 1 0 -2.394916 3.969607 0.886653 18 6 0 -3.670231 2.445103 -0.113010 19 1 0 -4.307407 3.042337 -0.742388 20 6 0 -2.615226 0.620608 0.788033 21 1 0 -2.382484 -0.394497 1.067187 22 6 0 -3.666331 1.035201 -0.054790 23 1 0 -4.299636 0.384673 -0.633181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487237 0.000000 3 C 2.510907 1.396586 0.000000 4 C 2.930738 2.510997 1.487223 0.000000 5 C 2.482352 2.888383 2.545672 1.501614 0.000000 6 C 1.501622 2.545722 2.888273 2.482317 1.333155 7 H 2.180835 1.093351 2.162600 3.473014 3.922308 8 H 3.472967 2.162575 1.093361 2.180834 3.472906 9 H 3.497611 3.978227 3.506143 2.195410 1.092931 10 H 2.195402 3.506176 3.978117 3.497580 2.136990 11 O 4.144621 3.622288 2.374354 1.214279 2.362215 12 O 1.214277 2.374369 3.622227 4.144618 3.566971 13 C 3.109661 2.671504 2.671714 3.110054 3.497324 14 H 2.719210 2.751793 2.751942 2.719594 2.689556 15 H 4.079836 3.749391 3.749676 4.080386 4.396491 16 C 3.770647 2.794680 2.139613 2.726671 3.728826 17 H 4.459730 3.567673 2.574657 2.662615 3.792575 18 C 4.265318 3.014539 2.667789 3.749367 4.814758 19 H 5.185387 3.824232 3.303018 4.369449 5.603524 20 C 2.726156 2.139039 2.794496 3.770651 4.121788 21 H 2.661828 2.573936 3.567336 4.459565 4.494866 22 C 3.749261 2.667556 3.014461 4.265320 5.006308 23 H 4.369086 3.302332 3.823635 5.184960 5.911203 6 7 8 9 10 6 C 0.000000 7 H 3.472919 0.000000 8 H 3.922273 2.492761 0.000000 9 H 2.136999 5.007361 4.332210 0.000000 10 H 1.092932 4.332216 5.007341 2.529522 0.000000 11 O 3.566969 4.503041 2.630695 2.574809 4.492564 12 O 2.362189 2.630717 4.503015 4.492555 2.574742 13 C 3.497066 3.410523 3.410685 4.298757 4.298332 14 H 2.689266 3.698596 3.698722 3.394326 3.393856 15 H 4.396150 4.404095 4.404380 5.067184 5.066588 16 C 4.121781 3.425044 2.441457 4.499349 5.108555 17 H 4.495046 4.287691 2.737989 4.348567 5.473221 18 C 5.006232 3.184310 2.573277 5.699975 6.004797 19 H 5.911454 3.841477 2.850440 6.444408 6.946807 20 C 3.728505 2.440897 3.424750 5.108693 4.498953 21 H 3.792042 2.737232 4.287279 5.473177 4.347943 22 C 4.814679 2.573107 3.184010 6.004948 5.699859 23 H 5.603211 2.849633 3.840514 6.946640 6.444136 11 12 13 14 15 11 O 0.000000 12 O 5.358174 0.000000 13 C 3.835935 3.835449 0.000000 14 H 3.517083 3.516612 1.098358 0.000000 15 H 4.654908 4.654135 1.112126 1.759287 0.000000 16 C 3.120367 4.705174 1.519939 2.230304 2.171195 17 H 2.622133 5.502503 2.289479 2.694168 2.738986 18 C 4.189499 5.011292 2.358092 3.316125 2.854848 19 H 4.597176 5.948826 3.394036 4.325371 3.796505 20 C 4.705226 3.119853 1.519957 2.230331 2.171188 21 H 5.502410 2.621263 2.289353 2.694032 2.738788 22 C 5.011238 4.189477 2.358125 3.316188 2.854854 23 H 5.948326 4.597008 3.394155 4.325467 3.796782 16 17 18 19 20 16 C 0.000000 17 H 1.078227 0.000000 18 C 1.409477 2.224829 0.000000 19 H 2.216297 2.677914 1.076475 0.000000 20 C 2.314934 3.357687 2.292095 3.327227 0.000000 21 H 3.357623 4.367854 3.333840 4.334942 1.078208 22 C 2.291994 3.333699 1.411109 2.216386 1.409631 23 H 3.327064 4.334698 2.216326 2.659918 2.216473 21 22 23 21 H 0.000000 22 C 2.225114 0.000000 23 H 2.678400 1.076475 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136629 -1.465368 -0.253860 2 6 0 0.055476 -0.698270 -0.928058 3 6 0 0.055632 0.698317 -0.928077 4 6 0 1.136830 1.465370 -0.253931 5 6 0 2.231338 0.666535 0.393187 6 6 0 2.231176 -0.666620 0.393314 7 1 0 -0.464124 -1.246333 -1.718665 8 1 0 -0.464050 1.246428 -1.718611 9 1 0 3.021392 1.264675 0.854209 10 1 0 3.021068 -1.264847 0.854502 11 8 0 1.160485 2.679089 -0.225652 12 8 0 1.160247 -2.679085 -0.225577 13 6 0 -1.050447 -0.000225 1.401448 14 1 0 -0.003350 -0.000228 1.733077 15 1 0 -1.656959 -0.000509 2.333633 16 6 0 -1.463275 1.157423 0.507224 17 1 0 -1.227325 2.183883 0.738048 18 6 0 -2.534606 0.705737 -0.289554 19 1 0 -3.185941 1.330350 -0.876427 20 6 0 -1.463134 -1.157511 0.506658 21 1 0 -1.226997 -2.183971 0.737204 22 6 0 -2.534619 -0.705372 -0.289928 23 1 0 -3.185561 -1.329568 -0.877680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359258 0.9441887 0.6128509 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17772 -1.14762 -1.07605 -0.97690 Alpha occ. eigenvalues -- -0.92817 -0.92757 -0.88869 -0.80573 -0.78190 Alpha occ. eigenvalues -- -0.73768 -0.70103 -0.66026 -0.63175 -0.62402 Alpha occ. eigenvalues -- -0.61735 -0.60449 -0.55873 -0.54742 -0.54295 Alpha occ. eigenvalues -- -0.52786 -0.50978 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49337 -0.48006 -0.44445 -0.42023 -0.39501 Alpha occ. eigenvalues -- -0.37773 -0.36211 -0.34970 Alpha virt. eigenvalues -- -0.06055 -0.01213 -0.00565 0.02404 0.04644 Alpha virt. eigenvalues -- 0.07011 0.09079 0.10822 0.11404 0.11866 Alpha virt. eigenvalues -- 0.12968 0.13600 0.14091 0.15172 0.16056 Alpha virt. eigenvalues -- 0.16683 0.17070 0.18145 0.18298 0.19247 Alpha virt. eigenvalues -- 0.19264 0.19984 0.20122 0.20206 0.20589 Alpha virt. eigenvalues -- 0.20948 0.21047 0.21273 0.21315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.479068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271904 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.479046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240875 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.240916 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820498 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820482 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817198 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817196 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471582 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471571 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322890 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835797 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821946 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.049940 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844808 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172044 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841906 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844794 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171891 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841927 Mulliken charges: 1 1 C 0.520932 2 C -0.271686 3 C -0.271904 4 C 0.520954 5 C -0.240875 6 C -0.240916 7 H 0.179502 8 H 0.179518 9 H 0.182802 10 H 0.182804 11 O -0.471582 12 O -0.471571 13 C -0.322890 14 H 0.164203 15 H 0.178054 16 C -0.049940 17 H 0.155192 18 C -0.172044 19 H 0.158094 20 C -0.050038 21 H 0.155206 22 C -0.171891 23 H 0.158073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520932 2 C -0.092184 3 C -0.092386 4 C 0.520954 5 C -0.058073 6 C -0.058112 11 O -0.471582 12 O -0.471571 13 C 0.019368 16 C 0.105252 18 C -0.013950 20 C 0.105169 22 C -0.013817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8060 Y= -0.0006 Z= 1.0905 Tot= 2.1097 N-N= 4.346527999490D+02 E-N=-7.838314938147D+02 KE=-4.140661803465D+01 1\1\GINC-CX1-1-10-3\FTS\RPM6\ZDO\C11H10O2\SCAN-USER-1\18-Oct-2016\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ultr afine\\Title Card Required\\0,1\C,0.0047371776,0.2915665115,0.11020316 35\C,-1.0601668105,1.0258806374,-0.6237153002\C,-1.0638737003,2.421257 0851,-0.6817205389\C,-0.003165822,3.2197629437,-0.0115571138\C,1.07589 84084,2.4526699743,0.6969865299\C,1.0794211277,1.1206744152,0.75246692 86\H,-1.5569771861,0.4435225611,-1.4043914533\H,-1.5637996607,2.934126 1779,-1.5078428373\H,1.8517176983,3.0724516755,1.1535752922\H,1.858383 0298,0.545131593,1.2588937418\O,0.0163687154,4.4336940832,-0.033081695 6\O,0.0309497438,-0.9198362811,0.1894759994\C,-2.229754044,1.815563504 7,1.6446318942\H,-1.1918781489,1.8333539399,2.0036413141\H,-2.86090953 41,1.8515578076,2.5596027889\C,-2.6217855417,2.9335587133,0.6924705026 \H,-2.3949161267,3.9696069919,0.8866528869\C,-3.6702308569,2.445103034 6,-0.1130100668\H,-4.307406806,3.0423370429,-0.7423881052\C,-2.6152257 681,0.6206075314,0.7880334015\H,-2.3824842946,-0.3944971511,1.06718711 86\C,-3.6663307557,1.0352010759,-0.0547897045\H,-4.2996358649,0.384672 8522,-0.6331807465\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0485272\RM SD=7.165e-09\RMSF=3.352e-05\Dipole=-0.7217195,0.0147937,0.4096723\PG=C 01 [X(C11H10O2)]\\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 59.4 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 18 16:57:46 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0047371776,0.2915665115,0.1102031635 C,0,-1.0601668105,1.0258806374,-0.6237153002 C,0,-1.0638737003,2.4212570851,-0.6817205389 C,0,-0.003165822,3.2197629437,-0.0115571138 C,0,1.0758984084,2.4526699743,0.6969865299 C,0,1.0794211277,1.1206744152,0.7524669286 H,0,-1.5569771861,0.4435225611,-1.4043914533 H,0,-1.5637996607,2.9341261779,-1.5078428373 H,0,1.8517176983,3.0724516755,1.1535752922 H,0,1.8583830298,0.545131593,1.2588937418 O,0,0.0163687154,4.4336940832,-0.0330816956 O,0,0.0309497438,-0.9198362811,0.1894759994 C,0,-2.229754044,1.8155635047,1.6446318942 H,0,-1.1918781489,1.8333539399,2.0036413141 H,0,-2.8609095341,1.8515578076,2.5596027889 C,0,-2.6217855417,2.9335587133,0.6924705026 H,0,-2.3949161267,3.9696069919,0.8866528869 C,0,-3.6702308569,2.4451030346,-0.1130100668 H,0,-4.307406806,3.0423370429,-0.7423881052 C,0,-2.6152257681,0.6206075314,0.7880334015 H,0,-2.3824842946,-0.3944971511,1.0671871186 C,0,-3.6663307557,1.0352010759,-0.0547897045 H,0,-4.2996358649,0.3846728522,-0.6331807465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5016 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.2143 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3966 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4872 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1396 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5016 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.2143 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3332 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0984 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.1121 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.5199 calculate D2E/DX2 analytically ! ! R17 R(13,20) 1.52 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0782 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4095 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0765 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.4111 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.0782 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.0765 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.8014 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.7005 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.495 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.0451 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 114.5021 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.0869 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0534 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 120.0837 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 102.3854 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 114.5024 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.8165 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 92.2947 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.7991 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 122.7002 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.4976 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.1364 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.679 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 123.1839 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 122.1387 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 114.6777 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 123.1829 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 105.4758 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 115.8852 calculate D2E/DX2 analytically ! ! A24 A(14,13,20) 115.8861 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 110.1944 calculate D2E/DX2 analytically ! ! A26 A(15,13,20) 110.1926 calculate D2E/DX2 analytically ! ! A27 A(16,13,20) 99.1963 calculate D2E/DX2 analytically ! ! A28 A(3,16,13) 92.2019 calculate D2E/DX2 analytically ! ! A29 A(3,16,17) 101.1006 calculate D2E/DX2 analytically ! ! A30 A(3,16,18) 95.2561 calculate D2E/DX2 analytically ! ! A31 A(13,16,17) 122.6625 calculate D2E/DX2 analytically ! ! A32 A(13,16,18) 107.1546 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 126.3295 calculate D2E/DX2 analytically ! ! A34 A(16,18,19) 125.6018 calculate D2E/DX2 analytically ! ! A35 A(16,18,22) 108.7005 calculate D2E/DX2 analytically ! ! A36 A(19,18,22) 125.4568 calculate D2E/DX2 analytically ! ! A37 A(13,20,21) 122.6504 calculate D2E/DX2 analytically ! ! A38 A(13,20,22) 107.1478 calculate D2E/DX2 analytically ! ! A39 A(21,20,22) 126.346 calculate D2E/DX2 analytically ! ! A40 A(18,22,20) 108.6988 calculate D2E/DX2 analytically ! ! A41 A(18,22,23) 125.4507 calculate D2E/DX2 analytically ! ! A42 A(20,22,23) 125.6053 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2787 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 155.2666 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.3598 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) -24.095 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.411 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.3348 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) 0.9655 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0017 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 155.2684 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,16) -104.677 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -155.2569 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.0132 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 100.0679 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.2862 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -179.3515 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -155.2722 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,11) 24.0901 calculate D2E/DX2 analytically ! ! D19 D(16,3,4,5) 109.5263 calculate D2E/DX2 analytically ! ! D20 D(16,3,4,11) -71.1114 calculate D2E/DX2 analytically ! ! D21 D(2,3,16,13) 37.9278 calculate D2E/DX2 analytically ! ! D22 D(2,3,16,17) 161.8406 calculate D2E/DX2 analytically ! ! D23 D(2,3,16,18) -69.527 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) -85.6612 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,17) 38.2516 calculate D2E/DX2 analytically ! ! D26 D(4,3,16,18) 166.8841 calculate D2E/DX2 analytically ! ! D27 D(8,3,16,13) 159.4225 calculate D2E/DX2 analytically ! ! D28 D(8,3,16,17) -76.6647 calculate D2E/DX2 analytically ! ! D29 D(8,3,16,18) 51.9677 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -1.3063 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,9) 178.401 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) 179.3164 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) -0.9763 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 0.0116 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 179.6855 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,1) -179.6706 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,10) 0.0033 calculate D2E/DX2 analytically ! ! D38 D(14,13,16,3) 56.8962 calculate D2E/DX2 analytically ! ! D39 D(14,13,16,17) -47.7894 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,18) 153.0855 calculate D2E/DX2 analytically ! ! D41 D(15,13,16,3) 176.533 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,17) 71.8473 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,18) -87.2778 calculate D2E/DX2 analytically ! ! D44 D(20,13,16,3) -67.8646 calculate D2E/DX2 analytically ! ! D45 D(20,13,16,17) -172.5502 calculate D2E/DX2 analytically ! ! D46 D(20,13,16,18) 28.3247 calculate D2E/DX2 analytically ! ! D47 D(14,13,20,21) 47.7934 calculate D2E/DX2 analytically ! ! D48 D(14,13,20,22) -153.0841 calculate D2E/DX2 analytically ! ! D49 D(15,13,20,21) -71.8426 calculate D2E/DX2 analytically ! ! D50 D(15,13,20,22) 87.2799 calculate D2E/DX2 analytically ! ! D51 D(16,13,20,21) 172.5536 calculate D2E/DX2 analytically ! ! D52 D(16,13,20,22) -28.3239 calculate D2E/DX2 analytically ! ! D53 D(3,16,18,19) -99.5973 calculate D2E/DX2 analytically ! ! D54 D(3,16,18,22) 75.0005 calculate D2E/DX2 analytically ! ! D55 D(13,16,18,19) 166.4589 calculate D2E/DX2 analytically ! ! D56 D(13,16,18,22) -18.9433 calculate D2E/DX2 analytically ! ! D57 D(17,16,18,19) 8.32 calculate D2E/DX2 analytically ! ! D58 D(17,16,18,22) -177.0822 calculate D2E/DX2 analytically ! ! D59 D(16,18,22,20) -0.0025 calculate D2E/DX2 analytically ! ! D60 D(16,18,22,23) -174.5632 calculate D2E/DX2 analytically ! ! D61 D(19,18,22,20) 174.605 calculate D2E/DX2 analytically ! ! D62 D(19,18,22,23) 0.0443 calculate D2E/DX2 analytically ! ! D63 D(13,20,22,18) 18.9464 calculate D2E/DX2 analytically ! ! D64 D(13,20,22,23) -166.5034 calculate D2E/DX2 analytically ! ! D65 D(21,20,22,18) 177.0746 calculate D2E/DX2 analytically ! ! D66 D(21,20,22,23) -8.3753 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 0.004737 0.291567 0.110203 2 6 0 -1.060167 1.025881 -0.623715 3 6 0 -1.063874 2.421257 -0.681721 4 6 0 -0.003166 3.219763 -0.011557 5 6 0 1.075898 2.452670 0.696987 6 6 0 1.079421 1.120674 0.752467 7 1 0 -1.556977 0.443523 -1.404391 8 1 0 -1.563800 2.934126 -1.507843 9 1 0 1.851718 3.072452 1.153575 10 1 0 1.858383 0.545132 1.258894 11 8 0 0.016369 4.433694 -0.033082 12 8 0 0.030950 -0.919836 0.189476 13 6 0 -2.229754 1.815564 1.644632 14 1 0 -1.191878 1.833354 2.003641 15 1 0 -2.860910 1.851558 2.559603 16 6 0 -2.621786 2.933559 0.692471 17 1 0 -2.394916 3.969607 0.886653 18 6 0 -3.670231 2.445103 -0.113010 19 1 0 -4.307407 3.042337 -0.742388 20 6 0 -2.615226 0.620608 0.788033 21 1 0 -2.382484 -0.394497 1.067187 22 6 0 -3.666331 1.035201 -0.054790 23 1 0 -4.299636 0.384673 -0.633181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487237 0.000000 3 C 2.510907 1.396586 0.000000 4 C 2.930738 2.510997 1.487223 0.000000 5 C 2.482352 2.888383 2.545672 1.501614 0.000000 6 C 1.501622 2.545722 2.888273 2.482317 1.333155 7 H 2.180835 1.093351 2.162600 3.473014 3.922308 8 H 3.472967 2.162575 1.093361 2.180834 3.472906 9 H 3.497611 3.978227 3.506143 2.195410 1.092931 10 H 2.195402 3.506176 3.978117 3.497580 2.136990 11 O 4.144621 3.622288 2.374354 1.214279 2.362215 12 O 1.214277 2.374369 3.622227 4.144618 3.566971 13 C 3.109661 2.671504 2.671714 3.110054 3.497324 14 H 2.719210 2.751793 2.751942 2.719594 2.689556 15 H 4.079836 3.749391 3.749676 4.080386 4.396491 16 C 3.770647 2.794680 2.139613 2.726671 3.728826 17 H 4.459730 3.567673 2.574657 2.662615 3.792575 18 C 4.265318 3.014539 2.667789 3.749367 4.814758 19 H 5.185387 3.824232 3.303018 4.369449 5.603524 20 C 2.726156 2.139039 2.794496 3.770651 4.121788 21 H 2.661828 2.573936 3.567336 4.459565 4.494866 22 C 3.749261 2.667556 3.014461 4.265320 5.006308 23 H 4.369086 3.302332 3.823635 5.184960 5.911203 6 7 8 9 10 6 C 0.000000 7 H 3.472919 0.000000 8 H 3.922273 2.492761 0.000000 9 H 2.136999 5.007361 4.332210 0.000000 10 H 1.092932 4.332216 5.007341 2.529522 0.000000 11 O 3.566969 4.503041 2.630695 2.574809 4.492564 12 O 2.362189 2.630717 4.503015 4.492555 2.574742 13 C 3.497066 3.410523 3.410685 4.298757 4.298332 14 H 2.689266 3.698596 3.698722 3.394326 3.393856 15 H 4.396150 4.404095 4.404380 5.067184 5.066588 16 C 4.121781 3.425044 2.441457 4.499349 5.108555 17 H 4.495046 4.287691 2.737989 4.348567 5.473221 18 C 5.006232 3.184310 2.573277 5.699975 6.004797 19 H 5.911454 3.841477 2.850440 6.444408 6.946807 20 C 3.728505 2.440897 3.424750 5.108693 4.498953 21 H 3.792042 2.737232 4.287279 5.473177 4.347943 22 C 4.814679 2.573107 3.184010 6.004948 5.699859 23 H 5.603211 2.849633 3.840514 6.946640 6.444136 11 12 13 14 15 11 O 0.000000 12 O 5.358174 0.000000 13 C 3.835935 3.835449 0.000000 14 H 3.517083 3.516612 1.098358 0.000000 15 H 4.654908 4.654135 1.112126 1.759287 0.000000 16 C 3.120367 4.705174 1.519939 2.230304 2.171195 17 H 2.622133 5.502503 2.289479 2.694168 2.738986 18 C 4.189499 5.011292 2.358092 3.316125 2.854848 19 H 4.597176 5.948826 3.394036 4.325371 3.796505 20 C 4.705226 3.119853 1.519957 2.230331 2.171188 21 H 5.502410 2.621263 2.289353 2.694032 2.738788 22 C 5.011238 4.189477 2.358125 3.316188 2.854854 23 H 5.948326 4.597008 3.394155 4.325467 3.796782 16 17 18 19 20 16 C 0.000000 17 H 1.078227 0.000000 18 C 1.409477 2.224829 0.000000 19 H 2.216297 2.677914 1.076475 0.000000 20 C 2.314934 3.357687 2.292095 3.327227 0.000000 21 H 3.357623 4.367854 3.333840 4.334942 1.078208 22 C 2.291994 3.333699 1.411109 2.216386 1.409631 23 H 3.327064 4.334698 2.216326 2.659918 2.216473 21 22 23 21 H 0.000000 22 C 2.225114 0.000000 23 H 2.678400 1.076475 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136629 -1.465368 -0.253860 2 6 0 0.055476 -0.698270 -0.928058 3 6 0 0.055632 0.698317 -0.928077 4 6 0 1.136830 1.465370 -0.253931 5 6 0 2.231338 0.666535 0.393187 6 6 0 2.231176 -0.666620 0.393314 7 1 0 -0.464124 -1.246333 -1.718665 8 1 0 -0.464050 1.246428 -1.718611 9 1 0 3.021392 1.264675 0.854209 10 1 0 3.021068 -1.264847 0.854502 11 8 0 1.160485 2.679089 -0.225652 12 8 0 1.160247 -2.679085 -0.225577 13 6 0 -1.050447 -0.000225 1.401448 14 1 0 -0.003350 -0.000228 1.733077 15 1 0 -1.656959 -0.000509 2.333633 16 6 0 -1.463275 1.157423 0.507224 17 1 0 -1.227325 2.183883 0.738048 18 6 0 -2.534606 0.705737 -0.289554 19 1 0 -3.185941 1.330350 -0.876427 20 6 0 -1.463134 -1.157511 0.506658 21 1 0 -1.226997 -2.183971 0.737204 22 6 0 -2.534619 -0.705372 -0.289928 23 1 0 -3.185561 -1.329568 -0.877680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359258 0.9441887 0.6128509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6527999490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485272237271E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.83D-01 Max=4.23D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.08D-02 Max=6.48D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.17D-02 Max=1.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=4.79D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.03D-04 Max=6.69D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.82D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.45D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=2.99D-07 Max=2.68D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=3.32D-08 Max=2.49D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.36D-09 Max=5.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 107.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17854 -1.17772 -1.14762 -1.07605 -0.97690 Alpha occ. eigenvalues -- -0.92817 -0.92757 -0.88869 -0.80573 -0.78190 Alpha occ. eigenvalues -- -0.73768 -0.70103 -0.66026 -0.63175 -0.62402 Alpha occ. eigenvalues -- -0.61735 -0.60449 -0.55873 -0.54742 -0.54295 Alpha occ. eigenvalues -- -0.52786 -0.50978 -0.50767 -0.50258 -0.50008 Alpha occ. eigenvalues -- -0.49337 -0.48006 -0.44445 -0.42023 -0.39501 Alpha occ. eigenvalues -- -0.37773 -0.36211 -0.34970 Alpha virt. eigenvalues -- -0.06055 -0.01213 -0.00565 0.02404 0.04644 Alpha virt. eigenvalues -- 0.07011 0.09079 0.10822 0.11404 0.11866 Alpha virt. eigenvalues -- 0.12968 0.13600 0.14091 0.15172 0.16056 Alpha virt. eigenvalues -- 0.16683 0.17070 0.18145 0.18298 0.19247 Alpha virt. eigenvalues -- 0.19264 0.19984 0.20122 0.20206 0.20589 Alpha virt. eigenvalues -- 0.20948 0.21047 0.21273 0.21315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.479068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.271686 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.271904 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.479046 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.240875 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.240916 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820498 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820482 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.817198 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.817196 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.471582 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471571 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.322890 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.835797 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821946 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.049940 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844808 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172044 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.841906 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.050038 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.844794 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.171891 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.841927 Mulliken charges: 1 1 C 0.520932 2 C -0.271686 3 C -0.271904 4 C 0.520954 5 C -0.240875 6 C -0.240916 7 H 0.179502 8 H 0.179518 9 H 0.182802 10 H 0.182804 11 O -0.471582 12 O -0.471571 13 C -0.322890 14 H 0.164203 15 H 0.178054 16 C -0.049940 17 H 0.155192 18 C -0.172044 19 H 0.158094 20 C -0.050038 21 H 0.155206 22 C -0.171891 23 H 0.158073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.520932 2 C -0.092184 3 C -0.092386 4 C 0.520954 5 C -0.058073 6 C -0.058112 11 O -0.471582 12 O -0.471571 13 C 0.019368 16 C 0.105252 18 C -0.013950 20 C 0.105169 22 C -0.013817 APT charges: 1 1 C 1.239495 2 C -0.362008 3 C -0.362984 4 C 1.239886 5 C -0.425953 6 C -0.426017 7 H 0.137903 8 H 0.137959 9 H 0.204539 10 H 0.204541 11 O -0.772441 12 O -0.772352 13 C -0.386404 14 H 0.152660 15 H 0.196678 16 C -0.166077 17 H 0.145199 18 C -0.185892 19 H 0.204133 20 C -0.166698 21 H 0.145302 22 C -0.185655 23 H 0.204128 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.239495 2 C -0.224105 3 C -0.225025 4 C 1.239886 5 C -0.221414 6 C -0.221476 11 O -0.772441 12 O -0.772352 13 C -0.037066 16 C -0.020877 18 C 0.018242 20 C -0.021396 22 C 0.018473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8060 Y= -0.0006 Z= 1.0905 Tot= 2.1097 N-N= 4.346527999490D+02 E-N=-7.838314938101D+02 KE=-4.140661803590D+01 Exact polarizability: 117.013 0.016 145.807 4.404 -0.003 58.420 Approx polarizability: 84.461 0.013 130.748 5.929 0.001 44.230 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 --- -816.3649 -2.0873 -1.4588 -0.9832 -0.0148 0.8988 Low frequencies --- 1.3087 58.3258 77.6020 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.4542154 39.6401011 89.9310831 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 -- -816.3649 58.3257 77.6019 Red. masses -- 9.6522 6.5239 4.0334 Frc consts -- 3.7901 0.0131 0.0143 IR Inten -- 103.0257 13.0699 1.9108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.06 2 6 0.28 0.14 -0.29 -0.02 0.00 0.00 0.00 0.03 -0.01 3 6 0.28 -0.14 -0.29 -0.02 0.00 0.00 0.00 0.03 0.01 4 6 0.02 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 0.06 5 6 0.01 0.00 0.01 -0.17 0.00 0.25 0.01 -0.05 0.02 6 6 0.01 0.00 0.01 -0.17 0.00 0.25 -0.01 -0.05 -0.02 7 1 -0.18 -0.06 0.15 -0.04 0.00 0.01 -0.08 0.04 0.04 8 1 -0.18 0.06 0.15 -0.04 0.00 0.01 0.08 0.04 -0.04 9 1 0.01 0.00 0.02 -0.28 0.00 0.45 0.02 -0.08 0.04 10 1 0.01 0.00 0.02 -0.28 0.00 0.45 -0.02 -0.08 -0.04 11 8 -0.01 -0.01 0.00 0.15 0.00 -0.30 0.01 -0.01 0.15 12 8 -0.01 0.01 0.00 0.15 0.00 -0.30 -0.01 -0.01 -0.15 13 6 0.00 0.00 -0.03 0.02 0.00 0.04 0.00 0.21 0.00 14 1 0.02 0.00 -0.15 0.02 0.00 0.04 0.00 0.28 0.00 15 1 0.11 0.00 0.07 0.02 0.00 0.04 0.00 0.37 0.00 16 6 -0.36 0.05 0.23 0.01 0.00 0.04 -0.02 0.05 -0.21 17 1 0.01 0.00 0.02 0.01 0.00 0.04 -0.11 0.10 -0.33 18 6 0.07 0.12 0.06 0.00 0.00 0.06 -0.02 -0.12 -0.12 19 1 0.09 -0.03 -0.12 -0.01 0.00 0.07 -0.05 -0.24 -0.22 20 6 -0.36 -0.05 0.23 0.01 0.00 0.04 0.02 0.05 0.21 21 1 0.01 0.00 0.02 0.01 0.00 0.04 0.11 0.10 0.33 22 6 0.07 -0.12 0.06 0.00 0.00 0.06 0.02 -0.12 0.12 23 1 0.09 0.03 -0.12 -0.01 0.00 0.07 0.05 -0.24 0.22 4 5 6 A A A Frequencies -- 110.3160 142.3371 158.4701 Red. masses -- 7.7013 5.3872 6.0596 Frc consts -- 0.0552 0.0643 0.0897 IR Inten -- 5.5803 5.0238 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.05 0.06 -0.03 -0.01 0.09 0.01 0.03 2 6 0.08 0.15 -0.13 0.04 -0.10 0.00 -0.02 0.00 0.19 3 6 -0.08 0.15 0.13 -0.04 -0.10 0.00 -0.02 0.00 0.19 4 6 0.07 0.10 0.05 -0.06 -0.03 0.01 0.09 -0.01 0.03 5 6 0.02 0.05 0.04 -0.02 0.03 -0.02 0.17 0.00 -0.10 6 6 -0.02 0.05 -0.04 0.01 0.03 0.02 0.17 0.00 -0.10 7 1 -0.03 0.20 -0.07 -0.04 -0.15 0.10 -0.04 0.00 0.20 8 1 0.03 0.20 0.07 0.04 -0.15 -0.10 -0.04 0.00 0.19 9 1 0.03 0.00 0.07 -0.03 0.07 -0.03 0.23 0.00 -0.21 10 1 -0.03 0.00 -0.07 0.03 0.07 0.04 0.23 0.00 -0.21 11 8 0.19 0.10 -0.11 -0.21 -0.03 0.07 0.18 -0.01 -0.09 12 8 -0.19 0.10 0.11 0.21 -0.03 -0.07 0.18 0.01 -0.09 13 6 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 14 1 0.00 -0.36 0.00 0.00 -0.24 0.00 -0.27 0.00 0.10 15 1 0.00 0.06 0.00 0.00 0.20 0.00 -0.31 0.00 0.02 16 6 0.23 -0.19 -0.15 0.25 -0.01 -0.10 -0.19 0.00 0.03 17 1 0.14 -0.19 -0.03 0.32 -0.02 -0.07 -0.19 0.00 0.04 18 6 0.10 -0.13 -0.06 0.14 0.14 -0.05 -0.12 0.00 -0.06 19 1 0.17 -0.08 -0.09 0.25 0.23 -0.08 -0.07 0.00 -0.12 20 6 -0.23 -0.19 0.15 -0.25 -0.01 0.10 -0.19 0.00 0.03 21 1 -0.13 -0.19 0.03 -0.32 -0.02 0.07 -0.19 0.00 0.04 22 6 -0.10 -0.13 0.06 -0.14 0.14 0.05 -0.12 0.00 -0.06 23 1 -0.17 -0.08 0.09 -0.25 0.23 0.08 -0.07 0.00 -0.12 7 8 9 A A A Frequencies -- 252.6967 254.4937 398.9737 Red. masses -- 3.8107 3.6353 10.5351 Frc consts -- 0.1434 0.1387 0.9880 IR Inten -- 1.8018 0.0372 40.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.08 -0.03 -0.12 0.13 0.05 0.12 2 6 0.04 0.00 -0.05 0.02 -0.03 -0.03 0.14 0.03 0.13 3 6 0.04 0.00 -0.05 -0.02 -0.03 0.03 0.14 -0.03 0.13 4 6 0.05 -0.02 0.01 -0.08 -0.03 0.12 0.13 -0.05 0.12 5 6 0.04 0.00 0.05 -0.15 -0.01 0.24 0.23 0.02 0.12 6 6 0.04 0.00 0.05 0.15 -0.01 -0.24 0.23 -0.02 0.12 7 1 0.05 -0.01 -0.03 0.00 -0.01 -0.03 0.18 -0.02 0.13 8 1 0.05 0.01 -0.03 0.00 -0.01 0.03 0.18 0.02 0.13 9 1 0.01 0.01 0.08 -0.32 0.00 0.52 0.25 0.02 0.05 10 1 0.01 -0.01 0.08 0.32 -0.01 -0.52 0.25 -0.02 0.05 11 8 0.07 -0.02 0.06 0.00 -0.02 -0.09 -0.39 -0.03 -0.25 12 8 0.07 0.02 0.06 0.00 -0.02 0.09 -0.39 0.03 -0.25 13 6 0.10 0.00 -0.18 0.00 0.04 0.00 0.02 0.00 -0.05 14 1 0.13 0.00 -0.29 0.00 0.04 0.00 0.02 0.00 -0.04 15 1 0.22 0.00 -0.10 0.00 0.04 0.00 0.02 0.00 -0.05 16 6 -0.03 0.00 -0.12 -0.01 0.04 0.00 0.01 0.00 -0.05 17 1 0.00 0.00 -0.18 -0.02 0.04 -0.01 0.03 0.00 -0.09 18 6 -0.22 0.00 0.13 -0.01 0.03 0.00 -0.04 0.00 0.02 19 1 -0.39 0.00 0.32 -0.01 0.03 0.00 -0.09 0.00 0.08 20 6 -0.03 0.00 -0.12 0.01 0.04 0.00 0.01 0.00 -0.05 21 1 0.00 0.00 -0.18 0.02 0.04 0.01 0.03 0.00 -0.09 22 6 -0.22 0.00 0.13 0.00 0.03 0.00 -0.04 0.00 0.02 23 1 -0.39 0.00 0.32 0.01 0.03 0.00 -0.09 0.00 0.08 10 11 12 A A A Frequencies -- 423.1314 435.4093 444.3290 Red. masses -- 7.2714 4.0207 2.4178 Frc consts -- 0.7670 0.4491 0.2812 IR Inten -- 1.3529 4.2139 1.5571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.28 0.08 -0.03 0.04 0.08 -0.05 0.06 0.05 2 6 0.12 -0.01 0.15 -0.18 -0.03 0.21 -0.09 0.00 0.06 3 6 0.12 0.01 0.15 0.18 -0.03 -0.21 -0.09 0.00 0.06 4 6 -0.02 0.28 0.08 0.03 0.04 -0.08 -0.05 -0.06 0.05 5 6 -0.12 0.02 -0.08 -0.04 0.06 0.08 0.02 0.00 0.02 6 6 -0.12 -0.02 -0.08 0.04 0.06 -0.08 0.02 0.00 0.02 7 1 0.09 0.13 0.06 -0.20 -0.11 0.26 -0.06 -0.03 0.06 8 1 0.09 -0.13 0.06 0.20 -0.11 -0.26 -0.06 0.03 0.06 9 1 0.03 -0.13 -0.12 -0.13 0.07 0.21 0.05 0.03 -0.08 10 1 0.03 0.13 -0.12 0.13 0.07 -0.21 0.05 -0.03 -0.08 11 8 0.00 0.30 -0.03 0.06 0.04 0.06 0.02 -0.07 -0.01 12 8 0.00 -0.30 -0.03 -0.06 0.04 -0.06 0.02 0.07 -0.01 13 6 0.14 0.00 -0.10 0.00 -0.07 0.00 0.20 0.00 -0.10 14 1 0.22 0.00 -0.35 0.00 -0.03 0.00 0.32 0.00 -0.47 15 1 0.41 0.00 0.06 0.00 -0.15 0.00 0.60 0.00 0.15 16 6 -0.05 0.01 -0.01 -0.02 -0.04 0.05 -0.07 0.01 0.04 17 1 -0.11 0.01 0.03 0.06 -0.06 0.01 -0.15 0.01 0.10 18 6 -0.02 0.00 -0.03 0.10 -0.03 -0.10 0.03 0.00 -0.08 19 1 -0.03 0.00 -0.02 0.28 -0.03 -0.29 0.09 0.00 -0.15 20 6 -0.05 -0.01 -0.01 0.02 -0.04 -0.05 -0.07 -0.01 0.03 21 1 -0.11 -0.01 0.03 -0.06 -0.06 -0.01 -0.15 -0.01 0.10 22 6 -0.02 0.00 -0.03 -0.10 -0.03 0.10 0.03 0.00 -0.08 23 1 -0.03 0.00 -0.02 -0.28 -0.03 0.30 0.09 0.00 -0.15 13 14 15 A A A Frequencies -- 468.9730 508.7492 563.2075 Red. masses -- 4.9497 2.4647 2.6735 Frc consts -- 0.6414 0.3759 0.4997 IR Inten -- 1.1812 0.8458 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.12 0.07 -0.01 -0.02 -0.14 0.02 0.20 2 6 0.17 -0.01 0.09 0.09 0.02 -0.06 0.02 0.01 -0.06 3 6 -0.17 -0.01 -0.09 -0.09 0.02 0.06 0.02 -0.01 -0.06 4 6 -0.18 0.00 -0.12 -0.07 -0.01 0.02 -0.14 -0.02 0.20 5 6 -0.17 0.01 -0.08 -0.02 -0.03 -0.06 -0.02 0.00 0.00 6 6 0.17 0.01 0.08 0.02 -0.03 0.06 -0.02 0.00 0.00 7 1 0.25 -0.21 0.17 0.14 0.04 -0.11 0.15 -0.01 -0.13 8 1 -0.25 -0.21 -0.17 -0.14 0.04 0.11 0.15 0.01 -0.13 9 1 -0.29 0.22 -0.11 0.00 0.02 -0.13 0.27 0.01 -0.51 10 1 0.29 0.22 0.11 0.00 0.02 0.14 0.27 -0.01 -0.51 11 8 0.16 -0.01 0.11 0.01 -0.02 -0.01 0.05 -0.02 -0.05 12 8 -0.16 -0.01 -0.11 -0.01 -0.02 0.01 0.05 0.02 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 14 1 0.00 -0.05 0.00 0.00 0.09 0.00 -0.08 0.00 0.15 15 1 0.00 0.09 0.00 0.00 -0.20 0.00 -0.18 0.00 -0.12 16 6 0.04 0.00 -0.04 -0.07 0.03 0.08 0.04 0.02 -0.03 17 1 0.04 0.00 -0.02 -0.14 0.02 0.15 0.08 0.01 -0.06 18 6 -0.04 0.01 0.06 0.10 0.02 -0.14 0.02 0.01 0.03 19 1 -0.13 0.03 0.17 0.34 -0.01 -0.44 -0.03 -0.01 0.07 20 6 -0.04 0.00 0.04 0.07 0.03 -0.08 0.04 -0.02 -0.03 21 1 -0.04 0.00 0.02 0.14 0.02 -0.15 0.08 -0.01 -0.06 22 6 0.04 0.01 -0.06 -0.10 0.02 0.14 0.02 -0.01 0.03 23 1 0.13 0.03 -0.17 -0.35 -0.01 0.44 -0.03 0.01 0.07 16 17 18 A A A Frequencies -- 598.3780 718.4547 727.2713 Red. masses -- 6.8787 4.4136 4.3698 Frc consts -- 1.4511 1.3423 1.3618 IR Inten -- 0.0706 0.3331 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.10 0.00 0.01 -0.02 -0.16 -0.07 0.23 2 6 0.05 0.29 0.16 -0.04 0.01 0.08 0.11 0.06 -0.07 3 6 -0.05 0.29 -0.16 -0.04 -0.01 0.08 -0.11 0.06 0.07 4 6 0.05 0.02 -0.10 0.00 -0.01 -0.02 0.16 -0.07 -0.23 5 6 -0.13 -0.29 -0.03 -0.01 0.00 -0.02 0.05 0.11 0.10 6 6 0.13 -0.29 0.03 -0.01 0.00 -0.02 -0.05 0.11 -0.10 7 1 0.02 0.27 0.17 -0.18 0.00 0.18 0.27 0.09 -0.19 8 1 -0.02 0.26 -0.17 -0.18 0.00 0.18 -0.27 0.09 0.19 9 1 -0.17 -0.32 0.09 -0.09 0.00 0.11 -0.15 0.11 0.43 10 1 0.17 -0.32 -0.09 -0.08 0.00 0.11 0.15 0.11 -0.43 11 8 -0.15 0.03 -0.06 0.00 -0.01 0.01 -0.03 -0.10 0.06 12 8 0.15 0.03 0.06 0.00 0.01 0.01 0.03 -0.10 -0.06 13 6 0.00 -0.03 0.00 -0.09 0.00 -0.30 0.00 0.00 0.00 14 1 0.00 -0.06 0.00 -0.17 0.00 -0.08 0.00 0.06 0.00 15 1 0.00 0.02 0.00 -0.34 0.00 -0.43 0.00 -0.04 0.00 16 6 0.02 -0.01 -0.01 0.01 0.27 -0.01 -0.01 0.01 0.01 17 1 -0.01 -0.01 0.05 0.07 0.23 0.06 -0.03 0.00 0.05 18 6 0.01 -0.02 0.01 0.13 0.04 0.09 0.00 0.00 -0.02 19 1 0.00 -0.01 0.03 -0.03 -0.16 0.04 0.03 -0.01 -0.07 20 6 -0.02 -0.01 0.01 0.01 -0.27 -0.01 0.01 0.01 -0.01 21 1 0.01 -0.01 -0.05 0.07 -0.23 0.06 0.03 0.01 -0.05 22 6 -0.01 -0.02 -0.01 0.13 -0.04 0.09 0.00 0.00 0.02 23 1 0.00 -0.01 -0.03 -0.03 0.16 0.04 -0.03 -0.01 0.07 19 20 21 A A A Frequencies -- 750.0205 765.6395 843.7268 Red. masses -- 6.2623 5.4603 1.1551 Frc consts -- 2.0755 1.8859 0.4845 IR Inten -- 0.3753 2.7996 105.9055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.08 -0.14 -0.14 0.00 0.00 -0.01 2 6 0.01 0.02 0.02 0.03 0.20 0.18 0.00 -0.01 -0.02 3 6 -0.01 0.02 -0.03 -0.03 0.20 -0.18 0.00 0.01 -0.02 4 6 -0.01 -0.03 0.02 -0.08 -0.14 0.14 0.00 0.00 -0.01 5 6 0.01 0.03 0.00 0.10 0.16 0.03 0.01 0.00 0.01 6 6 -0.01 0.03 0.00 -0.10 0.16 -0.03 0.01 0.00 0.01 7 1 0.03 0.03 0.00 -0.19 0.25 0.26 0.02 -0.01 -0.03 8 1 -0.03 0.03 0.00 0.19 0.25 -0.26 0.02 0.01 -0.03 9 1 0.02 0.05 -0.03 0.17 0.23 -0.21 0.02 0.01 -0.02 10 1 -0.02 0.05 0.03 -0.17 0.23 0.21 0.02 -0.01 -0.02 11 8 0.00 -0.03 0.00 0.01 -0.18 -0.04 0.00 0.00 0.00 12 8 0.00 -0.03 0.00 -0.01 -0.18 0.04 0.00 0.00 0.00 13 6 0.00 0.19 0.00 0.00 -0.05 0.00 0.03 0.00 -0.02 14 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.03 0.00 0.15 15 1 0.00 0.16 0.00 0.00 0.02 0.00 -0.14 0.00 -0.10 16 6 0.13 0.16 0.15 -0.01 -0.02 -0.03 0.00 0.00 0.03 17 1 -0.16 0.25 0.01 -0.03 -0.04 0.07 -0.32 0.00 0.32 18 6 0.23 -0.26 0.19 -0.03 0.03 -0.02 0.03 -0.01 -0.06 19 1 0.28 -0.13 0.23 -0.06 0.02 0.01 -0.31 0.05 0.40 20 6 -0.13 0.16 -0.15 0.01 -0.02 0.03 0.00 0.00 0.03 21 1 0.15 0.25 -0.01 0.03 -0.04 -0.07 -0.31 0.00 0.32 22 6 -0.23 -0.26 -0.19 0.03 0.03 0.02 0.03 0.01 -0.06 23 1 -0.28 -0.13 -0.23 0.06 0.02 -0.01 -0.31 -0.05 0.40 22 23 24 A A A Frequencies -- 866.9010 870.7741 893.1674 Red. masses -- 2.1722 1.5567 1.1467 Frc consts -- 0.9618 0.6955 0.5390 IR Inten -- 54.2486 0.4369 21.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.07 0.02 0.02 -0.02 0.01 -0.01 -0.01 2 6 -0.09 -0.03 -0.07 0.05 0.03 0.06 -0.02 0.03 -0.01 3 6 -0.09 0.03 -0.07 0.05 -0.03 0.06 0.03 0.03 0.02 4 6 0.05 0.05 -0.07 0.02 -0.02 -0.02 0.00 -0.02 0.00 5 6 0.05 0.01 0.14 -0.09 -0.01 0.00 -0.04 0.01 -0.01 6 6 0.05 -0.01 0.14 -0.09 0.01 0.00 0.02 0.01 0.02 7 1 -0.23 -0.08 0.07 -0.37 -0.05 0.39 0.09 0.13 -0.16 8 1 -0.23 0.08 0.07 -0.37 0.05 0.39 -0.04 0.11 0.12 9 1 0.37 0.05 -0.46 0.08 -0.04 -0.24 -0.03 0.06 -0.09 10 1 0.37 -0.05 -0.46 0.08 0.04 -0.24 0.06 0.07 0.01 11 8 -0.01 0.07 0.02 0.00 -0.03 0.01 0.00 -0.02 0.00 12 8 -0.01 -0.07 0.02 0.00 0.03 0.01 0.00 -0.01 0.00 13 6 -0.03 0.00 -0.01 0.07 0.00 -0.01 -0.02 0.02 0.01 14 1 0.00 0.00 -0.08 -0.02 0.00 0.24 0.01 0.15 -0.08 15 1 0.03 0.00 0.02 -0.17 0.00 -0.14 0.07 -0.23 0.06 16 6 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.01 -0.01 0.03 17 1 -0.03 0.01 0.06 0.14 -0.05 -0.15 0.46 -0.01 -0.45 18 6 -0.01 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 19 1 0.08 -0.02 -0.10 -0.07 0.05 0.10 0.07 0.00 -0.04 20 6 0.01 -0.02 0.00 0.00 0.05 -0.02 0.02 -0.03 -0.03 21 1 -0.03 -0.01 0.06 0.14 0.05 -0.15 -0.41 -0.02 0.42 22 6 -0.01 0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.03 23 1 0.08 0.02 -0.10 -0.07 -0.05 0.10 -0.14 0.01 0.12 25 26 27 A A A Frequencies -- 893.2880 913.9494 931.3826 Red. masses -- 1.5646 1.5810 2.1042 Frc consts -- 0.7356 0.7781 1.0755 IR Inten -- 16.9158 21.8502 14.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 -0.04 -0.03 0.05 0.02 0.04 -0.01 2 6 -0.05 0.00 -0.04 -0.06 0.01 -0.04 0.13 -0.02 0.07 3 6 -0.03 0.01 -0.03 -0.06 -0.01 -0.04 -0.13 -0.02 -0.07 4 6 -0.03 0.02 0.04 -0.04 0.03 0.05 -0.02 0.04 0.01 5 6 0.06 0.01 -0.01 0.08 0.01 0.00 0.12 -0.03 0.07 6 6 0.07 0.00 -0.01 0.08 -0.01 0.00 -0.12 -0.03 -0.07 7 1 -0.13 -0.05 0.06 -0.27 -0.11 0.18 0.12 -0.30 0.25 8 1 -0.16 0.11 0.13 -0.27 0.11 0.18 -0.12 -0.30 -0.25 9 1 -0.10 0.04 0.21 -0.09 0.04 0.24 0.26 -0.27 0.10 10 1 -0.08 -0.01 0.23 -0.09 -0.04 0.24 -0.26 -0.27 -0.10 11 8 0.01 0.03 -0.01 0.01 0.04 -0.01 0.00 0.04 0.00 12 8 0.01 -0.03 -0.01 0.01 -0.04 -0.01 0.00 0.04 0.00 13 6 0.13 0.01 -0.05 -0.04 0.00 0.04 0.00 0.01 0.00 14 1 -0.06 0.04 0.45 0.03 0.00 -0.13 0.00 0.17 0.00 15 1 -0.40 -0.05 -0.33 0.14 0.00 0.13 0.00 -0.27 0.00 16 6 -0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 17 1 -0.02 -0.03 -0.01 0.28 -0.02 -0.27 0.16 0.00 -0.16 18 6 -0.04 0.00 0.02 0.05 0.02 -0.04 -0.02 0.00 0.03 19 1 0.23 0.02 -0.25 -0.21 0.02 0.26 0.12 0.01 -0.12 20 6 0.00 0.04 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 21 1 -0.23 0.03 0.20 0.28 0.02 -0.27 -0.16 0.00 0.16 22 6 -0.04 0.00 0.01 0.05 -0.02 -0.04 0.02 0.00 -0.03 23 1 0.18 -0.02 -0.21 -0.21 -0.03 0.26 -0.12 0.01 0.12 28 29 30 A A A Frequencies -- 960.6410 987.2931 999.5687 Red. masses -- 1.4802 1.2929 1.3815 Frc consts -- 0.8048 0.7425 0.8132 IR Inten -- 1.8969 0.2843 0.1028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.03 2 6 -0.02 0.00 0.00 0.02 0.01 -0.04 -0.02 0.00 0.05 3 6 0.02 0.00 0.00 -0.02 0.01 0.04 0.02 0.00 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.03 5 6 -0.01 0.00 -0.01 0.03 0.00 -0.10 0.08 -0.01 -0.07 6 6 0.01 0.00 0.01 -0.03 0.00 0.10 -0.08 -0.01 0.07 7 1 -0.02 0.01 -0.01 -0.35 -0.04 0.25 0.31 0.04 -0.21 8 1 0.01 0.01 0.01 0.36 -0.04 -0.25 -0.31 0.04 0.21 9 1 -0.02 0.02 -0.01 -0.28 0.05 0.38 -0.15 -0.06 0.39 10 1 0.02 0.02 0.01 0.28 0.05 -0.38 0.15 -0.06 -0.39 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.34 0.00 15 1 0.00 0.33 0.00 0.00 -0.32 0.00 0.00 0.42 0.00 16 6 0.01 0.00 -0.02 0.01 0.01 0.00 -0.02 0.00 0.01 17 1 -0.09 0.00 0.10 -0.02 0.01 0.00 0.07 -0.01 -0.07 18 6 -0.09 0.01 0.11 -0.01 0.00 0.02 0.01 0.00 -0.03 19 1 0.38 -0.04 -0.48 0.04 0.00 -0.03 -0.05 -0.01 0.03 20 6 -0.01 0.00 0.02 -0.01 0.01 0.00 0.02 0.00 -0.01 21 1 0.09 0.00 -0.10 0.02 0.01 0.00 -0.08 -0.01 0.07 22 6 0.09 0.01 -0.11 0.01 0.00 -0.02 -0.01 0.00 0.03 23 1 -0.39 -0.04 0.48 -0.04 0.00 0.03 0.05 -0.01 -0.03 31 32 33 A A A Frequencies -- 1003.4861 1035.4185 1048.0725 Red. masses -- 1.4812 1.3295 1.4316 Frc consts -- 0.8788 0.8398 0.9265 IR Inten -- 21.4657 0.0059 11.4531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.02 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.04 0.01 0.04 -0.03 -0.01 0.04 -0.01 0.00 0.02 3 6 -0.04 -0.01 0.04 0.03 -0.01 -0.04 -0.01 0.00 0.02 4 6 0.00 0.01 -0.05 -0.02 0.00 0.01 -0.01 0.00 -0.01 5 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.00 0.01 6 6 0.01 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 0.01 7 1 0.25 0.19 -0.29 0.24 0.07 -0.20 0.07 0.08 -0.09 8 1 0.25 -0.19 -0.29 -0.24 0.07 0.20 0.07 -0.08 -0.09 9 1 0.04 0.05 -0.08 -0.03 -0.01 0.06 -0.01 0.03 -0.01 10 1 0.04 -0.05 -0.08 0.03 -0.01 -0.06 -0.01 -0.03 -0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.11 0.00 0.01 0.00 0.07 0.00 -0.05 0.00 -0.13 14 1 -0.01 0.00 0.31 0.00 0.66 0.00 -0.04 0.00 -0.11 15 1 -0.21 0.00 -0.17 0.00 -0.22 0.00 -0.04 0.00 -0.09 16 6 -0.07 0.02 0.04 0.04 -0.07 -0.04 0.00 -0.07 0.05 17 1 0.21 0.05 -0.37 -0.21 -0.05 0.15 0.45 -0.23 0.31 18 6 0.02 0.01 -0.03 0.00 0.01 0.03 -0.01 0.04 -0.01 19 1 -0.11 -0.02 0.09 0.15 0.19 0.06 0.12 0.27 0.10 20 6 -0.07 -0.02 0.04 -0.04 -0.07 0.04 0.00 0.07 0.05 21 1 0.21 -0.05 -0.37 0.21 -0.05 -0.15 0.45 0.23 0.31 22 6 0.02 -0.01 -0.03 0.00 0.01 -0.03 -0.01 -0.04 -0.01 23 1 -0.11 0.02 0.08 -0.15 0.19 -0.06 0.11 -0.27 0.10 34 35 36 A A A Frequencies -- 1063.0556 1093.9277 1116.8794 Red. masses -- 1.4833 1.5233 1.0234 Frc consts -- 0.9876 1.0740 0.7521 IR Inten -- 12.9063 140.1645 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.10 0.00 -0.05 0.00 0.00 0.01 2 6 0.03 0.01 -0.03 0.06 0.03 0.03 -0.01 0.00 0.00 3 6 -0.03 0.01 0.03 0.06 -0.03 0.03 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.10 0.00 -0.05 0.00 0.00 -0.01 5 6 -0.01 0.00 0.01 0.06 0.01 0.03 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.06 -0.01 0.03 0.00 0.00 0.00 7 1 -0.20 -0.04 0.16 -0.23 0.42 -0.06 0.02 0.00 -0.01 8 1 0.20 -0.04 -0.16 -0.23 -0.42 -0.06 -0.02 0.00 0.01 9 1 0.01 0.00 -0.02 -0.19 0.42 -0.10 0.01 0.00 -0.01 10 1 -0.01 0.00 0.02 -0.19 -0.42 -0.10 -0.01 0.00 0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.08 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 14 1 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 -0.37 0.00 15 1 0.00 0.69 0.00 0.04 0.00 0.04 0.00 -0.27 0.00 16 6 -0.05 -0.10 0.05 0.02 -0.01 -0.02 0.00 -0.01 -0.01 17 1 0.00 -0.06 -0.12 -0.12 0.02 0.01 -0.40 0.17 -0.38 18 6 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 19 1 0.16 0.30 0.17 0.03 0.01 -0.02 0.11 0.21 0.07 20 6 0.05 -0.10 -0.06 0.02 0.01 -0.02 0.00 -0.01 0.01 21 1 0.00 -0.06 0.12 -0.13 -0.02 0.01 0.40 0.17 0.38 22 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 23 1 -0.16 0.31 -0.17 0.03 -0.01 -0.02 -0.11 0.21 -0.08 37 38 39 A A A Frequencies -- 1122.1619 1177.6629 1204.9671 Red. masses -- 1.0287 1.0277 2.4132 Frc consts -- 0.7632 0.8398 2.0644 IR Inten -- 1.3400 4.3937 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.19 0.01 0.13 2 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.00 -0.05 3 6 0.00 0.00 0.00 0.01 0.01 0.01 0.05 0.00 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.19 0.01 -0.13 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.01 0.04 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.01 -0.04 7 1 -0.01 0.01 0.00 0.23 -0.41 0.13 -0.32 0.38 -0.09 8 1 0.00 -0.01 0.00 0.23 0.41 0.13 0.32 0.38 0.09 9 1 -0.02 0.03 -0.01 -0.24 0.43 -0.15 0.23 -0.34 0.12 10 1 -0.02 -0.03 -0.01 -0.24 -0.43 -0.15 -0.23 -0.34 -0.12 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 13 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.07 0.00 0.00 0.01 0.00 0.03 0.00 15 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 17 1 0.23 -0.12 0.26 0.02 0.01 -0.02 0.01 0.00 0.03 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.30 -0.48 -0.20 0.00 0.01 0.01 0.00 -0.02 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 21 1 0.23 0.12 0.26 0.02 -0.01 -0.02 -0.01 0.00 -0.03 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 -0.29 0.48 -0.20 0.00 -0.01 0.01 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1214.1898 1233.3827 1245.6180 Red. masses -- 2.6805 2.7353 1.3229 Frc consts -- 2.3283 2.4516 1.2093 IR Inten -- 1.3637 13.7025 0.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.02 0.02 -0.04 0.03 0.01 0.01 0.01 -0.01 8 1 -0.05 -0.02 0.02 0.04 0.03 -0.01 -0.01 0.01 0.01 9 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.10 0.00 0.17 0.00 0.32 0.00 0.00 0.04 0.00 14 1 0.03 0.00 0.31 0.00 -0.65 0.00 0.00 -0.35 0.00 15 1 0.15 0.00 0.15 0.00 -0.42 0.00 0.00 -0.24 0.00 16 6 -0.01 0.18 -0.08 0.06 -0.12 0.07 -0.05 0.04 -0.07 17 1 0.26 0.02 0.36 0.02 -0.11 0.16 0.25 -0.11 0.27 18 6 -0.08 0.09 -0.05 -0.04 0.03 -0.03 -0.03 -0.06 -0.02 19 1 0.10 0.38 0.04 -0.17 -0.20 -0.11 0.24 0.40 0.17 20 6 -0.01 -0.18 -0.08 -0.06 -0.12 -0.07 0.05 0.04 0.07 21 1 0.25 -0.02 0.36 -0.02 -0.11 -0.16 -0.25 -0.11 -0.27 22 6 -0.08 -0.09 -0.05 0.04 0.03 0.03 0.03 -0.06 0.02 23 1 0.10 -0.38 0.04 0.17 -0.20 0.11 -0.24 0.40 -0.17 43 44 45 A A A Frequencies -- 1277.5447 1291.2500 1304.0036 Red. masses -- 1.2460 1.9808 1.5940 Frc consts -- 1.1981 1.9459 1.5969 IR Inten -- 87.9594 2.2511 50.2026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.04 0.00 0.01 0.01 2 6 0.01 -0.02 -0.01 0.10 -0.09 0.08 0.06 -0.06 0.04 3 6 0.01 0.02 -0.01 -0.10 -0.09 -0.08 -0.06 -0.06 -0.04 4 6 0.00 0.00 0.00 0.07 0.00 0.04 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.08 0.06 -0.05 0.08 -0.08 0.05 6 6 0.00 0.00 0.00 0.08 0.06 0.05 -0.09 -0.08 -0.05 7 1 -0.03 0.01 0.00 -0.19 0.49 -0.16 -0.16 0.35 -0.11 8 1 -0.03 -0.01 0.00 0.19 0.49 0.16 0.16 0.35 0.11 9 1 0.00 -0.01 0.01 0.17 -0.34 0.10 -0.25 0.48 -0.15 10 1 0.00 0.01 0.01 -0.17 -0.34 -0.10 0.25 0.48 0.15 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 13 6 -0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.26 0.00 0.69 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.57 0.00 0.32 0.00 0.02 0.00 0.00 0.01 0.00 16 6 0.02 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.01 0.04 -0.06 -0.01 0.01 -0.02 0.00 0.00 -0.01 18 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 -0.04 -0.06 0.01 0.01 0.02 0.00 0.00 0.01 22 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1306.2911 1323.0517 1442.9310 Red. masses -- 3.1448 3.0343 4.8883 Frc consts -- 3.1617 3.1294 5.9965 IR Inten -- 41.7174 329.8534 0.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.09 0.19 0.00 0.11 0.01 0.00 0.00 2 6 0.02 -0.10 -0.06 -0.09 0.01 -0.03 -0.02 0.03 0.00 3 6 0.02 0.10 -0.06 -0.09 -0.01 -0.03 -0.02 -0.03 0.00 4 6 0.09 -0.02 0.09 0.19 0.00 0.11 0.01 0.00 0.00 5 6 -0.04 -0.01 -0.03 -0.06 -0.02 -0.04 0.00 0.00 0.00 6 6 -0.04 0.01 -0.03 -0.06 0.02 -0.04 0.00 0.00 0.00 7 1 -0.29 0.26 -0.06 -0.15 0.31 -0.18 0.04 0.00 -0.02 8 1 -0.30 -0.26 -0.07 -0.15 -0.31 -0.18 0.04 0.00 -0.02 9 1 -0.16 0.20 -0.06 -0.24 0.34 -0.15 -0.01 0.01 -0.01 10 1 -0.17 -0.21 -0.06 -0.24 -0.34 -0.15 -0.01 -0.01 -0.01 11 8 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.03 14 1 0.13 0.00 -0.35 -0.09 0.00 0.20 0.04 0.00 -0.12 15 1 -0.28 0.00 -0.17 0.16 0.00 0.09 -0.03 0.00 -0.01 16 6 0.06 0.08 0.14 -0.06 -0.06 -0.09 0.16 -0.02 0.13 17 1 0.17 0.09 -0.08 -0.10 -0.08 0.04 -0.28 0.20 -0.22 18 6 -0.10 -0.12 -0.08 0.08 0.08 0.06 -0.09 0.34 -0.07 19 1 -0.04 -0.01 -0.05 0.03 -0.01 0.04 -0.30 -0.06 -0.23 20 6 0.06 -0.08 0.14 -0.06 0.06 -0.09 0.16 0.02 0.13 21 1 0.17 -0.10 -0.08 -0.10 0.08 0.04 -0.28 -0.20 -0.22 22 6 -0.10 0.12 -0.08 0.08 -0.08 0.06 -0.09 -0.34 -0.07 23 1 -0.04 0.01 -0.05 0.02 0.01 0.04 -0.30 0.05 -0.23 49 50 51 A A A Frequencies -- 1503.7636 1556.8918 1771.9895 Red. masses -- 6.2529 10.1820 12.5233 Frc consts -- 8.3308 14.5412 23.1682 IR Inten -- 15.2987 105.3502 815.5405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.08 -0.02 0.03 -0.02 0.57 -0.02 2 6 0.01 0.01 -0.01 -0.12 0.58 -0.03 0.01 -0.04 0.02 3 6 -0.01 0.00 0.01 -0.12 -0.58 -0.03 -0.01 -0.04 -0.02 4 6 0.01 0.00 0.00 0.08 0.02 0.03 0.02 0.57 0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.04 0.01 6 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 -0.01 7 1 0.02 -0.02 0.00 0.24 0.04 0.07 -0.04 0.07 -0.07 8 1 -0.02 -0.02 0.00 0.24 -0.04 0.07 0.04 0.07 0.07 9 1 0.00 0.00 0.00 -0.04 0.08 -0.03 -0.08 0.08 -0.05 10 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.08 0.08 0.05 11 8 0.00 0.00 0.00 0.01 0.04 0.01 -0.01 -0.38 -0.01 12 8 0.00 0.00 0.00 0.01 -0.04 0.01 0.01 -0.38 0.01 13 6 0.00 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.35 0.00 0.02 0.00 -0.06 0.00 0.00 0.00 15 1 0.00 -0.16 0.00 0.03 0.00 0.02 0.00 0.01 0.00 16 6 -0.23 -0.09 -0.20 0.11 0.06 0.04 -0.01 0.00 0.01 17 1 -0.01 -0.19 0.05 0.00 0.05 0.09 0.03 -0.02 -0.02 18 6 0.28 0.13 0.21 -0.08 -0.17 -0.06 0.00 0.00 0.00 19 1 -0.07 -0.38 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.23 -0.09 0.20 0.11 -0.06 0.04 0.01 0.00 -0.01 21 1 0.01 -0.19 -0.05 -0.01 -0.05 0.09 -0.03 -0.02 0.02 22 6 -0.28 0.13 -0.21 -0.08 0.17 -0.06 0.00 0.00 0.00 23 1 0.07 -0.38 0.02 0.01 0.00 0.00 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 1783.9322 1798.0429 2665.6125 Red. masses -- 11.9912 10.3110 1.0822 Frc consts -- 22.4838 19.6404 4.5306 IR Inten -- 50.3415 27.6796 81.6009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.52 -0.01 0.03 -0.18 0.02 0.00 0.00 0.00 2 6 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.02 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.52 -0.01 0.03 0.18 0.02 0.00 0.00 0.00 5 6 -0.04 0.27 -0.03 -0.05 0.59 -0.03 0.00 0.00 0.00 6 6 -0.04 -0.27 -0.03 -0.05 -0.59 -0.03 0.00 0.00 0.00 7 1 -0.02 0.08 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.02 -0.08 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.15 -0.03 0.09 0.22 0.15 0.13 -0.01 0.00 0.00 10 1 0.15 0.03 0.09 0.22 -0.15 0.13 -0.01 0.00 0.00 11 8 0.01 0.33 0.01 0.01 -0.16 0.00 0.00 0.00 0.00 12 8 0.01 -0.33 0.01 0.01 0.16 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.04 14 1 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.52 0.00 -0.20 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.41 0.00 0.72 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2727.8958 2731.0041 2736.1929 Red. masses -- 1.0704 1.0700 1.0725 Frc consts -- 4.6928 4.7018 4.7309 IR Inten -- 46.9437 85.4695 178.4711 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 -0.02 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.04 3 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.00 0.00 0.00 7 1 0.34 0.35 0.50 -0.01 -0.01 -0.02 0.33 0.35 0.50 8 1 -0.34 0.35 -0.51 0.01 -0.01 0.02 0.33 -0.35 0.50 9 1 0.02 0.01 0.01 0.51 0.39 0.30 0.07 0.05 0.04 10 1 -0.02 0.01 -0.01 -0.51 0.39 -0.30 0.07 -0.05 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.02 0.08 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.01 -0.06 0.01 0.00 -0.01 0.00 0.02 -0.08 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 58 59 60 A A A Frequencies -- 2745.1381 2746.6481 2751.0281 Red. masses -- 1.0794 1.0764 1.0558 Frc consts -- 4.7925 4.7844 4.7077 IR Inten -- 176.6622 127.9256 40.1929 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 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 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 -0.06 0.03 0.03 0.04 0.00 0.00 0.00 8 1 -0.04 0.04 -0.06 -0.03 0.03 -0.04 0.00 0.00 0.00 9 1 0.50 0.38 0.29 0.01 0.01 0.01 -0.02 -0.02 -0.01 10 1 0.50 -0.38 0.29 -0.01 0.01 -0.01 -0.02 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.22 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.30 0.00 0.45 16 6 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 17 1 -0.02 -0.07 -0.02 0.16 0.67 0.15 -0.05 -0.23 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.04 -0.04 0.03 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.01 -0.05 0.01 0.00 -0.02 0.00 21 1 -0.02 0.07 -0.02 -0.16 0.66 -0.15 -0.05 0.23 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 0.01 -0.04 -0.04 -0.03 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 2752.0583 2773.1290 2782.8419 Red. masses -- 1.0748 1.0751 1.0849 Frc consts -- 4.7963 4.8710 4.9500 IR Inten -- 68.6745 91.9318 158.7215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.02 -0.03 -0.04 8 1 -0.04 0.04 -0.06 0.00 0.00 0.00 -0.02 0.03 -0.04 9 1 0.04 0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.27 0.00 0.08 0.00 0.00 0.00 0.07 0.00 0.02 15 1 -0.10 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.04 16 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.14 0.60 0.14 -0.01 -0.06 -0.01 0.03 0.13 0.03 18 6 -0.01 0.00 -0.01 -0.03 0.03 -0.03 0.04 -0.03 0.03 19 1 0.10 -0.09 0.09 0.43 -0.41 0.38 -0.42 0.40 -0.37 20 6 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.14 -0.60 0.14 0.01 -0.06 0.01 0.03 -0.13 0.03 22 6 -0.01 0.00 -0.01 0.03 0.03 0.03 0.04 0.03 0.03 23 1 0.10 0.09 0.09 -0.43 -0.41 -0.38 -0.42 -0.40 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1588.784421911.420122944.82937 X 0.99985 -0.00003 0.01724 Y 0.00003 1.00000 0.00000 Z -0.01724 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05452 0.04531 0.02941 Rotational constants (GHZ): 1.13593 0.94419 0.61285 1 imaginary frequencies ignored. Zero-point vibrational energy 444697.0 (Joules/Mol) 106.28513 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.92 111.65 158.72 204.79 228.00 (Kelvin) 363.57 366.16 574.03 608.79 626.46 639.29 674.75 731.98 810.33 860.93 1033.69 1046.38 1079.11 1101.58 1213.93 1247.28 1252.85 1285.07 1285.24 1314.97 1340.05 1382.15 1420.49 1438.15 1443.79 1489.73 1507.94 1529.50 1573.92 1606.94 1614.54 1694.39 1733.68 1746.95 1774.56 1792.16 1838.10 1857.82 1876.17 1879.46 1903.57 2076.05 2163.58 2240.02 2549.49 2566.68 2586.98 3835.22 3924.83 3929.30 3936.77 3949.64 3951.81 3958.11 3959.59 3989.91 4003.88 Zero-point correction= 0.169376 (Hartree/Particle) Thermal correction to Energy= 0.179981 Thermal correction to Enthalpy= 0.180925 Thermal correction to Gibbs Free Energy= 0.132684 Sum of electronic and zero-point Energies= 0.217903 Sum of electronic and thermal Energies= 0.228508 Sum of electronic and thermal Enthalpies= 0.229452 Sum of electronic and thermal Free Energies= 0.181211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.940 41.548 101.532 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.570 Vibrational 111.162 35.586 29.592 Vibration 1 0.596 1.974 4.513 Vibration 2 0.599 1.964 3.951 Vibration 3 0.606 1.941 3.263 Vibration 4 0.616 1.911 2.772 Vibration 5 0.621 1.893 2.568 Vibration 6 0.664 1.758 1.712 Vibration 7 0.665 1.755 1.699 Vibration 8 0.765 1.472 0.966 Vibration 9 0.785 1.420 0.881 Vibration 10 0.796 1.393 0.841 Vibration 11 0.804 1.373 0.813 Vibration 12 0.826 1.319 0.740 Vibration 13 0.864 1.231 0.637 Vibration 14 0.919 1.111 0.517 Vibration 15 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.933091D-61 -61.030076 -140.526943 Total V=0 0.754007D+17 16.877375 38.861593 Vib (Bot) 0.965613D-75 -75.015197 -172.728874 Vib (Bot) 1 0.354119D+01 0.549149 1.264463 Vib (Bot) 2 0.265482D+01 0.424035 0.976376 Vib (Bot) 3 0.185647D+01 0.268687 0.618675 Vib (Bot) 4 0.142764D+01 0.154620 0.356025 Vib (Bot) 5 0.127633D+01 0.105963 0.243989 Vib (Bot) 6 0.771365D+00 -0.112740 -0.259594 Vib (Bot) 7 0.765257D+00 -0.116193 -0.267543 Vib (Bot) 8 0.447073D+00 -0.349622 -0.805034 Vib (Bot) 9 0.413981D+00 -0.383020 -0.881935 Vib (Bot) 10 0.398478D+00 -0.399596 -0.920103 Vib (Bot) 11 0.387717D+00 -0.411485 -0.947479 Vib (Bot) 12 0.359978D+00 -0.443724 -1.021712 Vib (Bot) 13 0.320536D+00 -0.494123 -1.137760 Vib (Bot) 14 0.275097D+00 -0.560515 -1.290632 Vib (Bot) 15 0.249957D+00 -0.602135 -1.386466 Vib (V=0) 0.780287D+03 2.892254 6.659662 Vib (V=0) 1 0.407632D+01 0.610268 1.405193 Vib (V=0) 2 0.320149D+01 0.505352 1.163617 Vib (V=0) 3 0.242262D+01 0.384285 0.884850 Vib (V=0) 4 0.201267D+01 0.303772 0.699461 Vib (V=0) 5 0.187077D+01 0.272021 0.626352 Vib (V=0) 6 0.141924D+01 0.152056 0.350122 Vib (V=0) 7 0.141412D+01 0.150487 0.346509 Vib (V=0) 8 0.117073D+01 0.068455 0.157624 Vib (V=0) 9 0.114914D+01 0.060372 0.139012 Vib (V=0) 10 0.113936D+01 0.056662 0.130469 Vib (V=0) 11 0.113271D+01 0.054120 0.124615 Vib (V=0) 12 0.111610D+01 0.047705 0.109844 Vib (V=0) 13 0.109392D+01 0.038986 0.089770 Vib (V=0) 14 0.107068D+01 0.029661 0.068296 Vib (V=0) 15 0.105900D+01 0.024895 0.057323 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107050D+07 6.029587 13.883637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013069 0.000009772 -0.000009976 2 6 -0.000032593 -0.000064853 0.000040747 3 6 -0.000039340 0.000079077 0.000027937 4 6 -0.000019450 -0.000020047 -0.000021637 5 6 -0.000000005 0.000004730 0.000008747 6 6 0.000004876 -0.000006721 -0.000000697 7 1 0.000011661 -0.000003403 -0.000011418 8 1 0.000008131 0.000003530 0.000005062 9 1 -0.000001583 -0.000001692 -0.000000261 10 1 -0.000000321 0.000000702 -0.000002244 11 8 0.000003834 0.000008376 0.000003727 12 8 0.000000701 -0.000011661 0.000001744 13 6 -0.000021628 0.000007313 0.000021250 14 1 0.000002527 -0.000000135 -0.000010812 15 1 0.000010570 0.000002888 0.000005975 16 6 0.000131589 0.000059230 0.000024501 17 1 0.000010825 -0.000005230 0.000025565 18 6 -0.000115725 -0.000103019 -0.000037172 19 1 0.000005739 -0.000011409 -0.000027680 20 6 0.000061768 0.000009165 -0.000039267 21 1 -0.000021827 -0.000009341 0.000017854 22 6 -0.000006064 0.000051855 -0.000026064 23 1 -0.000006753 0.000000871 0.000004119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131589 RMS 0.000033515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135397 RMS 0.000017210 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 --- -0.21958 0.00188 0.00205 0.00493 0.00880 Eigenvalues --- 0.01112 0.01196 0.01698 0.01747 0.01890 Eigenvalues --- 0.02222 0.02230 0.02657 0.03096 0.03356 Eigenvalues --- 0.03495 0.03702 0.03896 0.04018 0.04996 Eigenvalues --- 0.05512 0.05980 0.06615 0.07148 0.08075 Eigenvalues --- 0.08594 0.09370 0.09510 0.09638 0.10238 Eigenvalues --- 0.10318 0.11904 0.12930 0.13792 0.14997 Eigenvalues --- 0.16266 0.16899 0.17976 0.19619 0.21406 Eigenvalues --- 0.24990 0.25315 0.25586 0.25707 0.25968 Eigenvalues --- 0.26372 0.26802 0.27192 0.27698 0.28390 Eigenvalues --- 0.31544 0.32094 0.35136 0.35194 0.36615 Eigenvalues --- 0.38931 0.43415 0.46846 0.60846 0.64998 Eigenvalues --- 0.73462 0.87408 0.87727 Eigenvectors required to have negative eigenvalues: R8 R4 R23 R21 D54 1 0.59004 -0.26870 -0.24576 0.22410 0.19769 R19 D44 D53 A29 D52 1 -0.19754 -0.17646 0.16270 -0.15821 0.13467 Angle between quadratic step and forces= 81.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028385 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81047 0.00001 0.00000 -0.00004 -0.00004 2.81043 R2 2.83765 0.00000 0.00000 0.00001 0.00001 2.83766 R3 2.29465 0.00001 0.00000 0.00001 0.00001 2.29466 R4 2.63917 0.00007 0.00000 -0.00002 -0.00002 2.63915 R5 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06613 R6 2.81044 -0.00002 0.00000 -0.00001 -0.00001 2.81043 R7 2.06615 -0.00001 0.00000 -0.00003 -0.00003 2.06613 R8 4.04328 -0.00006 0.00000 0.00006 0.00006 4.04334 R9 2.83764 0.00001 0.00000 0.00002 0.00002 2.83766 R10 2.29465 0.00001 0.00000 0.00001 0.00001 2.29466 R11 2.51930 0.00001 0.00000 0.00001 0.00001 2.51930 R12 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R13 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R14 2.07560 0.00000 0.00000 0.00003 0.00003 2.07562 R15 2.10161 0.00000 0.00000 -0.00003 -0.00003 2.10158 R16 2.87227 -0.00001 0.00000 0.00000 0.00000 2.87227 R17 2.87230 0.00001 0.00000 -0.00003 -0.00003 2.87227 R18 2.03755 0.00000 0.00000 -0.00002 -0.00002 2.03753 R19 2.66353 0.00014 0.00000 0.00016 0.00016 2.66369 R20 2.03424 0.00001 0.00000 0.00002 0.00002 2.03426 R21 2.66661 -0.00005 0.00000 -0.00001 -0.00001 2.66660 R22 2.03752 0.00001 0.00000 0.00001 0.00001 2.03753 R23 2.66382 0.00003 0.00000 -0.00013 -0.00013 2.66369 R24 2.03424 0.00000 0.00000 0.00002 0.00002 2.03426 A1 2.03857 0.00000 0.00000 -0.00001 -0.00001 2.03856 A2 2.14153 0.00000 0.00000 0.00001 0.00001 2.14154 A3 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A4 2.11264 -0.00001 0.00000 0.00007 0.00007 2.11271 A5 1.99844 0.00000 0.00000 -0.00003 -0.00003 1.99841 A6 2.09591 0.00000 0.00000 0.00006 0.00006 2.09597 A7 2.11278 -0.00001 0.00000 -0.00007 -0.00007 2.11271 A8 2.09586 0.00001 0.00000 0.00011 0.00011 2.09597 A9 1.78696 0.00000 0.00000 0.00014 0.00014 1.78710 A10 1.99844 0.00000 0.00000 -0.00003 -0.00003 1.99841 A11 1.67231 0.00000 0.00000 -0.00005 -0.00005 1.67227 A12 1.61085 0.00000 0.00000 -0.00012 -0.00012 1.61073 A13 2.03853 0.00000 0.00000 0.00003 0.00003 2.03856 A14 2.14152 0.00000 0.00000 0.00002 0.00002 2.14154 A15 2.10308 -0.00001 0.00000 -0.00005 -0.00005 2.10303 A16 2.13168 0.00001 0.00000 0.00001 0.00001 2.13169 A17 2.00153 0.00000 0.00000 -0.00001 -0.00001 2.00152 A18 2.14996 0.00000 0.00000 0.00000 0.00000 2.14996 A19 2.13172 0.00000 0.00000 -0.00003 -0.00003 2.13169 A20 2.00150 0.00000 0.00000 0.00002 0.00002 2.00152 A21 2.14995 0.00000 0.00000 0.00002 0.00002 2.14996 A22 1.84090 0.00000 0.00000 -0.00004 -0.00004 1.84086 A23 2.02258 0.00000 0.00000 -0.00013 -0.00013 2.02245 A24 2.02259 0.00000 0.00000 -0.00014 -0.00014 2.02245 A25 1.92326 0.00001 0.00000 0.00011 0.00011 1.92337 A26 1.92322 0.00001 0.00000 0.00014 0.00014 1.92337 A27 1.73130 -0.00001 0.00000 0.00009 0.00009 1.73139 A28 1.60923 -0.00001 0.00000 0.00001 0.00001 1.60924 A29 1.76454 0.00002 0.00000 0.00010 0.00010 1.76463 A30 1.66253 -0.00001 0.00000 -0.00013 -0.00013 1.66241 A31 2.14086 -0.00001 0.00000 -0.00025 -0.00025 2.14061 A32 1.87020 -0.00001 0.00000 -0.00002 -0.00002 1.87018 A33 2.20487 0.00002 0.00000 0.00026 0.00026 2.20513 A34 2.19216 0.00002 0.00000 0.00009 0.00009 2.19226 A35 1.89718 -0.00001 0.00000 0.00001 0.00001 1.89719 A36 2.18963 -0.00001 0.00000 -0.00016 -0.00016 2.18947 A37 2.14065 -0.00001 0.00000 -0.00004 -0.00004 2.14061 A38 1.87008 0.00002 0.00000 0.00010 0.00010 1.87018 A39 2.20515 -0.00001 0.00000 -0.00002 -0.00002 2.20513 A40 1.89715 0.00001 0.00000 0.00004 0.00004 1.89719 A41 2.18953 -0.00001 0.00000 -0.00005 -0.00005 2.18947 A42 2.19223 0.00000 0.00000 0.00003 0.00003 2.19226 D1 -0.02232 0.00001 0.00000 -0.00003 -0.00003 -0.02235 D2 2.70991 0.00000 0.00000 0.00024 0.00024 2.71015 D3 3.13042 0.00001 0.00000 -0.00003 -0.00003 3.13039 D4 -0.42054 -0.00001 0.00000 0.00024 0.00024 -0.42030 D5 0.02249 0.00000 0.00000 0.00012 0.00012 0.02261 D6 -3.11386 0.00000 0.00000 0.00007 0.00007 -3.11379 D7 -3.12998 0.00000 0.00000 0.00012 0.00012 -3.12987 D8 0.01685 0.00000 0.00000 0.00006 0.00006 0.01692 D9 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 D10 2.70994 -0.00001 0.00000 0.00004 0.00004 2.70998 D11 -1.82696 -0.00001 0.00000 0.00002 0.00002 -1.82694 D12 -2.70974 0.00001 0.00000 -0.00024 -0.00024 -2.70998 D13 0.00023 0.00001 0.00000 -0.00023 -0.00023 0.00000 D14 1.74651 0.00001 0.00000 -0.00025 -0.00025 1.74627 D15 0.02245 0.00000 0.00000 -0.00010 -0.00010 0.02235 D16 -3.13027 0.00000 0.00000 -0.00011 -0.00011 -3.13039 D17 -2.71001 0.00000 0.00000 -0.00014 -0.00014 -2.71015 D18 0.42045 0.00000 0.00000 -0.00015 -0.00015 0.42030 D19 1.91159 0.00000 0.00000 0.00001 0.00001 1.91161 D20 -1.24113 0.00000 0.00000 0.00000 0.00000 -1.24113 D21 0.66196 0.00000 0.00000 0.00007 0.00007 0.66203 D22 2.82465 -0.00001 0.00000 -0.00017 -0.00017 2.82448 D23 -1.21347 0.00001 0.00000 0.00009 0.00009 -1.21338 D24 -1.49507 0.00000 0.00000 0.00012 0.00012 -1.49495 D25 0.66762 -0.00001 0.00000 -0.00012 -0.00012 0.66750 D26 2.91268 0.00001 0.00000 0.00014 0.00014 2.91282 D27 2.78245 0.00000 0.00000 0.00018 0.00018 2.78262 D28 -1.33805 -0.00001 0.00000 -0.00006 -0.00006 -1.33812 D29 0.90701 0.00001 0.00000 0.00020 0.00020 0.90721 D30 -0.02280 0.00000 0.00000 0.00019 0.00019 -0.02261 D31 3.11368 0.00000 0.00000 0.00011 0.00011 3.11379 D32 3.12966 0.00000 0.00000 0.00020 0.00020 3.12987 D33 -0.01704 0.00000 0.00000 0.00012 0.00012 -0.01692 D34 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D35 3.13610 0.00000 0.00000 -0.00015 -0.00015 3.13596 D36 -3.13584 0.00000 0.00000 -0.00012 -0.00012 -3.13596 D37 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D38 0.99303 0.00001 0.00000 -0.00041 -0.00041 0.99262 D39 -0.83408 0.00000 0.00000 -0.00048 -0.00048 -0.83456 D40 2.67185 -0.00001 0.00000 -0.00054 -0.00054 2.67131 D41 3.08108 0.00001 0.00000 -0.00046 -0.00046 3.08062 D42 1.25397 0.00000 0.00000 -0.00054 -0.00054 1.25344 D43 -1.52328 -0.00001 0.00000 -0.00059 -0.00059 -1.52388 D44 -1.18446 0.00002 0.00000 -0.00022 -0.00022 -1.18468 D45 -3.01157 0.00001 0.00000 -0.00029 -0.00029 -3.01186 D46 0.49436 0.00000 0.00000 -0.00035 -0.00035 0.49401 D47 0.83415 0.00001 0.00000 0.00041 0.00041 0.83456 D48 -2.67182 0.00000 0.00000 0.00051 0.00051 -2.67131 D49 -1.25389 0.00001 0.00000 0.00045 0.00045 -1.25344 D50 1.52332 0.00000 0.00000 0.00055 0.00055 1.52388 D51 3.01163 0.00000 0.00000 0.00024 0.00024 3.01186 D52 -0.49435 -0.00001 0.00000 0.00034 0.00034 -0.49401 D53 -1.73830 -0.00001 0.00000 0.00081 0.00081 -1.73749 D54 1.30901 -0.00002 0.00000 0.00018 0.00018 1.30919 D55 2.90526 0.00001 0.00000 0.00084 0.00084 2.90609 D56 -0.33062 0.00000 0.00000 0.00021 0.00021 -0.33042 D57 0.14521 0.00001 0.00000 0.00092 0.00092 0.14613 D58 -3.09067 -0.00001 0.00000 0.00029 0.00029 -3.09038 D59 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D60 -3.04670 0.00000 0.00000 -0.00016 -0.00016 -3.04687 D61 3.04743 -0.00001 0.00000 -0.00057 -0.00057 3.04687 D62 0.00077 -0.00001 0.00000 -0.00077 -0.00077 0.00000 D63 0.33068 0.00000 0.00000 -0.00026 -0.00026 0.33042 D64 -2.90603 0.00000 0.00000 -0.00006 -0.00006 -2.90609 D65 3.09053 -0.00001 0.00000 -0.00016 -0.00016 3.09038 D66 -0.14618 -0.00001 0.00000 0.00004 0.00004 -0.14613 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-3.875408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5016 -DE/DX = 0.0 ! ! R3 R(1,12) 1.2143 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.0934 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4872 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0934 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1396 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.5016 -DE/DX = 0.0 ! ! R10 R(4,11) 1.2143 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3332 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0929 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0984 -DE/DX = 0.0 ! ! R15 R(13,15) 1.1121 -DE/DX = 0.0 ! ! R16 R(13,16) 1.5199 -DE/DX = 0.0 ! ! R17 R(13,20) 1.52 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4095 -DE/DX = 0.0001 ! ! R20 R(18,19) 1.0765 -DE/DX = 0.0 ! ! R21 R(18,22) 1.4111 -DE/DX = -0.0001 ! ! R22 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R23 R(20,22) 1.4096 -DE/DX = 0.0 ! ! R24 R(22,23) 1.0765 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8014 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.7005 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.495 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0451 -DE/DX = 0.0 ! ! A5 A(1,2,7) 114.5021 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.0869 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0534 -DE/DX = 0.0 ! ! A8 A(2,3,8) 120.0837 -DE/DX = 0.0 ! ! A9 A(2,3,16) 102.3854 -DE/DX = 0.0 ! ! A10 A(4,3,8) 114.5024 -DE/DX = 0.0 ! ! A11 A(4,3,16) 95.8165 -DE/DX = 0.0 ! ! A12 A(8,3,16) 92.2947 -DE/DX = 0.0 ! ! A13 A(3,4,5) 116.7991 -DE/DX = 0.0 ! ! A14 A(3,4,11) 122.7002 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4976 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.1364 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.679 -DE/DX = 0.0 ! ! A18 A(6,5,9) 123.1839 -DE/DX = 0.0 ! ! A19 A(1,6,5) 122.1387 -DE/DX = 0.0 ! ! A20 A(1,6,10) 114.6777 -DE/DX = 0.0 ! ! A21 A(5,6,10) 123.1829 -DE/DX = 0.0 ! ! A22 A(14,13,15) 105.4758 -DE/DX = 0.0 ! ! A23 A(14,13,16) 115.8852 -DE/DX = 0.0 ! ! A24 A(14,13,20) 115.8861 -DE/DX = 0.0 ! ! A25 A(15,13,16) 110.1944 -DE/DX = 0.0 ! ! A26 A(15,13,20) 110.1926 -DE/DX = 0.0 ! ! A27 A(16,13,20) 99.1963 -DE/DX = 0.0 ! ! A28 A(3,16,13) 92.2019 -DE/DX = 0.0 ! ! A29 A(3,16,17) 101.1006 -DE/DX = 0.0 ! ! A30 A(3,16,18) 95.2561 -DE/DX = 0.0 ! ! A31 A(13,16,17) 122.6625 -DE/DX = 0.0 ! ! A32 A(13,16,18) 107.1546 -DE/DX = 0.0 ! ! A33 A(17,16,18) 126.3295 -DE/DX = 0.0 ! ! A34 A(16,18,19) 125.6018 -DE/DX = 0.0 ! ! A35 A(16,18,22) 108.7005 -DE/DX = 0.0 ! ! A36 A(19,18,22) 125.4568 -DE/DX = 0.0 ! ! A37 A(13,20,21) 122.6504 -DE/DX = 0.0 ! ! A38 A(13,20,22) 107.1478 -DE/DX = 0.0 ! ! A39 A(21,20,22) 126.346 -DE/DX = 0.0 ! ! A40 A(18,22,20) 108.6988 -DE/DX = 0.0 ! ! A41 A(18,22,23) 125.4507 -DE/DX = 0.0 ! ! A42 A(20,22,23) 125.6053 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2787 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 155.2666 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.3598 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) -24.095 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2886 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.411 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.3348 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) 0.9655 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 155.2684 -DE/DX = 0.0 ! ! D11 D(1,2,3,16) -104.677 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -155.2569 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.0132 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 100.0679 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.2862 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.3515 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -155.2722 -DE/DX = 0.0 ! ! D18 D(8,3,4,11) 24.0901 -DE/DX = 0.0 ! ! D19 D(16,3,4,5) 109.5263 -DE/DX = 0.0 ! ! D20 D(16,3,4,11) -71.1114 -DE/DX = 0.0 ! ! D21 D(2,3,16,13) 37.9278 -DE/DX = 0.0 ! ! D22 D(2,3,16,17) 161.8406 -DE/DX = 0.0 ! ! D23 D(2,3,16,18) -69.527 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) -85.6612 -DE/DX = 0.0 ! ! D25 D(4,3,16,17) 38.2516 -DE/DX = 0.0 ! ! D26 D(4,3,16,18) 166.8841 -DE/DX = 0.0 ! ! D27 D(8,3,16,13) 159.4225 -DE/DX = 0.0 ! ! D28 D(8,3,16,17) -76.6647 -DE/DX = 0.0 ! ! D29 D(8,3,16,18) 51.9677 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -1.3063 -DE/DX = 0.0 ! ! D31 D(3,4,5,9) 178.401 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 179.3164 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) -0.9763 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 0.0116 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 179.6855 -DE/DX = 0.0 ! ! D36 D(9,5,6,1) -179.6706 -DE/DX = 0.0 ! ! D37 D(9,5,6,10) 0.0033 -DE/DX = 0.0 ! ! D38 D(14,13,16,3) 56.8962 -DE/DX = 0.0 ! ! D39 D(14,13,16,17) -47.7894 -DE/DX = 0.0 ! ! D40 D(14,13,16,18) 153.0855 -DE/DX = 0.0 ! ! D41 D(15,13,16,3) 176.533 -DE/DX = 0.0 ! ! D42 D(15,13,16,17) 71.8473 -DE/DX = 0.0 ! ! D43 D(15,13,16,18) -87.2778 -DE/DX = 0.0 ! ! D44 D(20,13,16,3) -67.8646 -DE/DX = 0.0 ! ! D45 D(20,13,16,17) -172.5502 -DE/DX = 0.0 ! ! D46 D(20,13,16,18) 28.3247 -DE/DX = 0.0 ! ! D47 D(14,13,20,21) 47.7934 -DE/DX = 0.0 ! ! D48 D(14,13,20,22) -153.0841 -DE/DX = 0.0 ! ! D49 D(15,13,20,21) -71.8426 -DE/DX = 0.0 ! ! D50 D(15,13,20,22) 87.2799 -DE/DX = 0.0 ! ! D51 D(16,13,20,21) 172.5536 -DE/DX = 0.0 ! ! D52 D(16,13,20,22) -28.3239 -DE/DX = 0.0 ! ! D53 D(3,16,18,19) -99.5973 -DE/DX = 0.0 ! ! D54 D(3,16,18,22) 75.0005 -DE/DX = 0.0 ! ! D55 D(13,16,18,19) 166.4589 -DE/DX = 0.0 ! ! D56 D(13,16,18,22) -18.9433 -DE/DX = 0.0 ! ! D57 D(17,16,18,19) 8.32 -DE/DX = 0.0 ! ! D58 D(17,16,18,22) -177.0822 -DE/DX = 0.0 ! ! D59 D(16,18,22,20) -0.0025 -DE/DX = 0.0 ! ! D60 D(16,18,22,23) -174.5632 -DE/DX = 0.0 ! ! D61 D(19,18,22,20) 174.605 -DE/DX = 0.0 ! ! D62 D(19,18,22,23) 0.0443 -DE/DX = 0.0 ! ! D63 D(13,20,22,18) 18.9464 -DE/DX = 0.0 ! ! D64 D(13,20,22,23) -166.5034 -DE/DX = 0.0 ! ! D65 D(21,20,22,18) 177.0746 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 18 16:57:48 2016.