Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385132/Gau-118296.inp" -scrdir="/scratch/webmo-1704971/385132/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 118297. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=3 73 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=373000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C9H9O3(-1) 2-(p-tolyloxy)acetate C1 (water, 100) ------------------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 O 12 B12 11 A11 10 D10 0 O 12 B13 11 A12 10 D11 0 H 11 B14 12 A13 13 D12 0 H 11 B15 12 A14 13 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 7 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.50951 B2 1.40184 B3 1.38245 B4 1.40683 B5 1.40035 B6 1.39566 B7 1.08636 B8 1.08049 B9 1.34109 B10 1.44309 B11 1.56024 B12 1.24193 B13 1.25448 B14 1.09418 B15 1.09419 B16 1.08333 B17 1.0866 B18 1.09238 B19 1.09526 B20 1.09527 A1 121.08223 A2 121.65069 A3 120.84837 A4 118.07112 A5 120.05983 A6 118.49222 A7 120.28625 A8 116.22714 A9 119.05808 A10 113.33799 A11 118.5795 A12 110.62823 A13 108.31076 A14 108.30652 A15 121.31324 A16 119.40179 A17 111.07416 A18 111.79419 A19 111.79462 D1 -179.99282 D2 -0.00032 D3 -0.0017 D4 0.0021 D5 -179.99934 D6 -179.99596 D7 -179.99844 D8 -179.98336 D9 179.97249 D10 -0.01774 D11 179.98507 D12 -121.24717 D13 121.20779 D14 179.99966 D15 -179.99781 D16 -179.93687 D17 -59.89655 D18 60.02518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 estimate D2E/DX2 ! ! R2 R(1,19) 1.0924 estimate D2E/DX2 ! ! R3 R(1,20) 1.0953 estimate D2E/DX2 ! ! R4 R(1,21) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.4018 estimate D2E/DX2 ! ! R6 R(2,7) 1.3905 estimate D2E/DX2 ! ! R7 R(3,4) 1.3825 estimate D2E/DX2 ! ! R8 R(3,18) 1.0866 estimate D2E/DX2 ! ! R9 R(4,5) 1.4068 estimate D2E/DX2 ! ! R10 R(4,17) 1.0833 estimate D2E/DX2 ! ! R11 R(5,6) 1.4003 estimate D2E/DX2 ! ! R12 R(5,10) 1.3411 estimate D2E/DX2 ! ! R13 R(6,7) 1.3957 estimate D2E/DX2 ! ! R14 R(6,9) 1.0805 estimate D2E/DX2 ! ! R15 R(7,8) 1.0864 estimate D2E/DX2 ! ! R16 R(10,11) 1.4431 estimate D2E/DX2 ! ! R17 R(11,12) 1.5602 estimate D2E/DX2 ! ! R18 R(11,15) 1.0942 estimate D2E/DX2 ! ! R19 R(11,16) 1.0942 estimate D2E/DX2 ! ! R20 R(12,13) 1.2419 estimate D2E/DX2 ! ! R21 R(12,14) 1.2545 estimate D2E/DX2 ! ! A1 A(2,1,19) 111.0742 estimate D2E/DX2 ! ! A2 A(2,1,20) 111.7942 estimate D2E/DX2 ! ! A3 A(2,1,21) 111.7946 estimate D2E/DX2 ! ! A4 A(19,1,20) 107.4718 estimate D2E/DX2 ! ! A5 A(19,1,21) 107.4697 estimate D2E/DX2 ! ! A6 A(20,1,21) 106.9903 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.0822 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.8051 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.1127 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6507 estimate D2E/DX2 ! ! A11 A(2,3,18) 119.4018 estimate D2E/DX2 ! ! A12 A(4,3,18) 118.9475 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.8484 estimate D2E/DX2 ! ! A14 A(3,4,17) 121.3132 estimate D2E/DX2 ! ! A15 A(5,4,17) 117.8384 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.0711 estimate D2E/DX2 ! ! A17 A(4,5,10) 116.2271 estimate D2E/DX2 ! ! A18 A(6,5,10) 125.7017 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0598 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2863 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6539 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.2573 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.2505 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.4922 estimate D2E/DX2 ! ! A25 A(5,10,11) 119.0581 estimate D2E/DX2 ! ! A26 A(10,11,12) 113.338 estimate D2E/DX2 ! ! A27 A(10,11,15) 109.1161 estimate D2E/DX2 ! ! A28 A(10,11,16) 109.1154 estimate D2E/DX2 ! ! A29 A(12,11,15) 108.3108 estimate D2E/DX2 ! ! A30 A(12,11,16) 108.3065 estimate D2E/DX2 ! ! A31 A(15,11,16) 108.5499 estimate D2E/DX2 ! ! A32 A(11,12,13) 118.5795 estimate D2E/DX2 ! ! A33 A(11,12,14) 110.6282 estimate D2E/DX2 ! ! A34 A(13,12,14) 130.7923 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -179.9369 estimate D2E/DX2 ! ! D2 D(19,1,2,7) 0.0687 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -59.8966 estimate D2E/DX2 ! ! D4 D(20,1,2,7) 120.109 estimate D2E/DX2 ! ! D5 D(21,1,2,3) 60.0252 estimate D2E/DX2 ! ! D6 D(21,1,2,7) -119.9693 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.9928 estimate D2E/DX2 ! ! D8 D(1,2,3,18) 0.0075 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0019 estimate D2E/DX2 ! ! D10 D(7,2,3,18) -179.9978 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.9932 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.008 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.0015 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.9973 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.0003 estimate D2E/DX2 ! ! D16 D(2,3,4,17) 179.9997 estimate D2E/DX2 ! ! D17 D(18,3,4,5) 179.9994 estimate D2E/DX2 ! ! D18 D(18,3,4,17) -0.0006 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0017 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.9984 estimate D2E/DX2 ! ! D21 D(17,4,5,6) 179.9983 estimate D2E/DX2 ! ! D22 D(17,4,5,10) 0.0016 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0021 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.996 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 179.9985 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.0004 estimate D2E/DX2 ! ! D27 D(4,5,10,11) -179.9834 estimate D2E/DX2 ! ! D28 D(6,5,10,11) 0.0202 estimate D2E/DX2 ! ! D29 D(5,6,7,2) -0.0005 estimate D2E/DX2 ! ! D30 D(5,6,7,8) -179.9993 estimate D2E/DX2 ! ! D31 D(9,6,7,2) 179.9976 estimate D2E/DX2 ! ! D32 D(9,6,7,8) -0.0013 estimate D2E/DX2 ! ! D33 D(5,10,11,12) 179.9725 estimate D2E/DX2 ! ! D34 D(5,10,11,15) -59.2521 estimate D2E/DX2 ! ! D35 D(5,10,11,16) 59.203 estimate D2E/DX2 ! ! D36 D(10,11,12,13) -0.0177 estimate D2E/DX2 ! ! D37 D(10,11,12,14) 179.9851 estimate D2E/DX2 ! ! D38 D(15,11,12,13) -121.2472 estimate D2E/DX2 ! ! D39 D(15,11,12,14) 58.7556 estimate D2E/DX2 ! ! D40 D(16,11,12,13) 121.2078 estimate D2E/DX2 ! ! D41 D(16,11,12,14) -58.7894 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 106 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509511 3 6 0 1.200575 0.000000 2.233237 4 6 0 1.214291 -0.000148 3.615620 5 6 0 0.013703 -0.000297 4.348946 6 6 0 -1.192729 -0.000255 3.637962 7 6 0 -1.181713 -0.000114 2.242350 8 1 0 -2.132378 -0.000073 1.716591 9 1 0 -2.135901 -0.000301 4.165120 10 8 0 0.135009 -0.000400 5.684541 11 6 0 -1.057865 -0.000922 6.496673 12 6 0 -0.762569 -0.001672 8.028715 13 8 0 0.420765 -0.002092 8.405676 14 8 0 -1.831755 -0.001798 8.684889 15 1 0 -1.651847 0.887402 6.261508 16 1 0 -1.651626 -0.889182 6.260671 17 1 0 2.145359 -0.000152 4.169433 18 1 0 2.146158 0.000123 1.697903 19 1 0 -1.019316 0.001123 -0.392793 20 1 0 0.510078 0.879809 -0.406642 21 1 0 0.508105 -0.880958 -0.406654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509511 0.000000 3 C 2.535493 1.401841 0.000000 4 C 3.814081 2.431090 1.382452 0.000000 5 C 4.348968 2.839468 2.425880 1.406833 0.000000 6 C 3.828494 2.439857 2.775096 2.407123 1.400349 7 C 2.534675 1.390503 2.382306 2.761649 2.422142 8 H 2.737467 2.142410 3.372759 3.847922 3.396316 9 H 4.680843 3.407980 3.855418 3.394957 2.157450 10 O 5.686145 4.177213 3.612054 2.333513 1.341093 11 C 6.582236 5.098123 4.824670 3.669217 2.400206 12 C 8.064848 6.563652 6.118947 4.835637 3.760758 13 O 8.416201 6.908990 6.221504 4.855339 4.077102 14 O 8.875958 7.405497 7.128734 5.914042 4.712337 15 H 6.536250 5.108576 5.015054 4.000401 2.686998 16 H 6.535635 5.108037 5.014572 4.000020 2.686658 17 H 4.689001 3.417272 2.154407 1.083326 2.139201 18 H 2.736580 2.154411 1.086604 2.132139 3.402263 19 H 1.092379 2.158186 3.438597 4.588723 4.852960 20 H 1.095263 2.169306 2.867022 4.177181 4.861749 21 H 1.095274 2.169320 2.867861 4.177705 4.861659 6 7 8 9 10 6 C 0.000000 7 C 1.395656 0.000000 8 H 2.138833 1.086364 0.000000 9 H 1.080495 2.146513 2.448531 0.000000 10 O 2.439544 3.685437 4.570085 2.732339 0.000000 11 C 2.861890 4.256125 4.899363 2.568716 1.443089 12 C 4.411774 5.801527 6.459047 4.100416 2.510139 13 O 5.033336 6.368244 7.159777 4.951653 2.736098 14 O 5.087223 6.475251 6.974780 4.529992 3.587513 15 H 2.807440 4.142746 4.655619 2.327481 2.077003 16 H 2.807024 4.142242 4.655137 2.327224 2.076999 17 H 3.380132 3.844874 4.931072 4.281262 2.517352 18 H 3.861605 3.372113 4.278577 4.941982 4.465199 19 H 4.034484 2.640142 2.385039 4.692689 6.185990 20 H 4.475811 3.263982 3.502127 5.355073 6.165871 21 H 4.475197 3.263218 3.500897 5.354198 6.165813 11 12 13 14 15 11 C 0.000000 12 C 1.560242 0.000000 13 O 2.414673 1.241926 0.000000 14 O 2.321034 1.254482 2.269760 0.000000 15 H 1.094184 2.168938 3.111974 2.587629 0.000000 16 H 1.094191 2.168888 3.111717 2.587804 1.776584 17 H 3.959380 4.832195 4.573837 6.017208 4.425303 18 H 5.770091 6.967056 6.926125 8.040011 6.003215 19 H 6.889574 8.425422 8.915543 9.113967 6.742797 20 H 7.133715 8.576240 8.856788 9.429601 7.009865 21 H 7.133207 8.575734 8.856478 9.428893 7.228891 16 17 18 19 20 16 H 0.000000 17 H 4.425014 0.000000 18 H 6.002740 2.471530 0.000000 19 H 6.742481 5.552393 3.793579 0.000000 20 H 7.228788 4.938516 2.807084 1.763895 0.000000 21 H 7.008405 4.939331 2.808680 1.763880 1.760768 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.572305 -0.304622 0.000435 2 6 0 3.074947 -0.113459 0.000078 3 6 0 2.509088 1.169102 -0.000058 4 6 0 1.139571 1.357771 -0.000237 5 6 0 0.260108 0.259717 -0.000296 6 6 0 0.812587 -1.027040 -0.000205 7 6 0 2.198358 -1.192852 -0.000016 8 1 0 2.599492 -2.202445 0.000040 9 1 0 0.170231 -1.895860 -0.000312 10 8 0 -1.049372 0.549185 -0.000505 11 6 0 -2.006029 -0.531238 -0.000210 12 6 0 -3.488341 -0.044303 0.000186 13 8 0 -3.712411 1.177242 0.000551 14 8 0 -4.274633 -1.021784 0.000125 15 1 0 -1.847767 -1.150220 -0.888496 16 1 0 -1.847333 -1.150105 0.888088 17 1 0 0.708127 2.351477 -0.000336 18 1 0 3.159859 2.039278 -0.000027 19 1 0 4.832851 -1.365474 -0.000625 20 1 0 5.040479 0.149852 -0.879263 21 1 0 5.039821 0.147895 0.881504 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5243564 0.3751550 0.3405034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.6111383768 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.98D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.74D-07 NBFU= 377 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 9937200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1453 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1269 909. Error on total polarization charges = 0.02295 SCF Done: E(RB3LYP) = -574.389202428 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15080 -19.06478 -19.06152 -10.25391 -10.23228 Alpha occ. eigenvalues -- -10.21385 -10.17524 -10.17194 -10.17180 -10.16949 Alpha occ. eigenvalues -- -10.16885 -10.16336 -1.06923 -1.02533 -0.94368 Alpha occ. eigenvalues -- -0.85740 -0.77349 -0.75079 -0.71820 -0.66773 Alpha occ. eigenvalues -- -0.61499 -0.58236 -0.53485 -0.51241 -0.47608 Alpha occ. eigenvalues -- -0.47338 -0.46700 -0.44120 -0.43078 -0.42146 Alpha occ. eigenvalues -- -0.41962 -0.40682 -0.39763 -0.38962 -0.36195 Alpha occ. eigenvalues -- -0.36053 -0.35805 -0.32598 -0.31700 -0.25912 Alpha occ. eigenvalues -- -0.25699 -0.24257 -0.24020 -0.21830 Alpha virt. eigenvalues -- -0.01699 -0.00096 0.00575 0.01626 0.02388 Alpha virt. eigenvalues -- 0.03339 0.04002 0.04005 0.04579 0.05478 Alpha virt. eigenvalues -- 0.05908 0.06218 0.06696 0.07812 0.07813 Alpha virt. eigenvalues -- 0.08477 0.08608 0.09202 0.11386 0.11524 Alpha virt. eigenvalues -- 0.11915 0.12265 0.13548 0.13801 0.14144 Alpha virt. eigenvalues -- 0.14284 0.15103 0.16140 0.16665 0.16805 Alpha virt. eigenvalues -- 0.17685 0.18357 0.18491 0.19323 0.19901 Alpha virt. eigenvalues -- 0.20991 0.21244 0.21622 0.21886 0.21906 Alpha virt. eigenvalues -- 0.22249 0.22772 0.23386 0.23751 0.24336 Alpha virt. eigenvalues -- 0.24629 0.25412 0.25965 0.26735 0.27496 Alpha virt. eigenvalues -- 0.27728 0.27797 0.28855 0.29495 0.30022 Alpha virt. eigenvalues -- 0.30381 0.31067 0.31719 0.32400 0.33472 Alpha virt. eigenvalues -- 0.34369 0.35041 0.36228 0.37363 0.38965 Alpha virt. eigenvalues -- 0.39627 0.41384 0.41481 0.43640 0.45910 Alpha virt. eigenvalues -- 0.47174 0.47809 0.48629 0.51062 0.51074 Alpha virt. eigenvalues -- 0.51799 0.52525 0.53322 0.53353 0.54423 Alpha virt. eigenvalues -- 0.55187 0.56000 0.56230 0.58477 0.58952 Alpha virt. eigenvalues -- 0.59919 0.60493 0.60524 0.62121 0.62815 Alpha virt. eigenvalues -- 0.63801 0.64183 0.64562 0.66958 0.67708 Alpha virt. eigenvalues -- 0.68164 0.68458 0.68674 0.69432 0.71453 Alpha virt. eigenvalues -- 0.71485 0.71794 0.74246 0.74730 0.75041 Alpha virt. eigenvalues -- 0.77061 0.77240 0.78599 0.79176 0.81106 Alpha virt. eigenvalues -- 0.82327 0.83123 0.83569 0.85593 0.86242 Alpha virt. eigenvalues -- 0.86701 0.87673 0.89494 0.90550 0.91498 Alpha virt. eigenvalues -- 0.92214 0.94769 0.96204 0.99595 1.00128 Alpha virt. eigenvalues -- 1.02242 1.03146 1.05345 1.06433 1.06623 Alpha virt. eigenvalues -- 1.07382 1.08026 1.08180 1.12705 1.13577 Alpha virt. eigenvalues -- 1.15743 1.17542 1.17905 1.19589 1.19739 Alpha virt. eigenvalues -- 1.19849 1.21847 1.23874 1.23988 1.24355 Alpha virt. eigenvalues -- 1.25906 1.27932 1.29206 1.29379 1.31137 Alpha virt. eigenvalues -- 1.32633 1.34820 1.34863 1.35516 1.37605 Alpha virt. eigenvalues -- 1.40073 1.41781 1.43295 1.44658 1.47097 Alpha virt. eigenvalues -- 1.52277 1.52719 1.53840 1.55883 1.55898 Alpha virt. eigenvalues -- 1.59504 1.61777 1.61890 1.64028 1.65247 Alpha virt. eigenvalues -- 1.66075 1.67945 1.70175 1.70912 1.74267 Alpha virt. eigenvalues -- 1.75850 1.77637 1.79764 1.80288 1.81050 Alpha virt. eigenvalues -- 1.81903 1.83768 1.86641 1.88509 1.94688 Alpha virt. eigenvalues -- 1.95944 1.99796 2.00760 2.03258 2.06765 Alpha virt. eigenvalues -- 2.13120 2.13590 2.18178 2.20936 2.21169 Alpha virt. eigenvalues -- 2.23852 2.26874 2.30371 2.31037 2.35566 Alpha virt. eigenvalues -- 2.35587 2.37004 2.38271 2.43747 2.45677 Alpha virt. eigenvalues -- 2.46114 2.50844 2.50973 2.52610 2.59617 Alpha virt. eigenvalues -- 2.63253 2.64503 2.65794 2.66314 2.69040 Alpha virt. eigenvalues -- 2.73714 2.75183 2.75238 2.75604 2.77357 Alpha virt. eigenvalues -- 2.77839 2.80653 2.85084 2.86282 2.87699 Alpha virt. eigenvalues -- 2.88472 2.90474 2.93636 2.97812 2.98327 Alpha virt. eigenvalues -- 3.04729 3.07766 3.09884 3.11489 3.11869 Alpha virt. eigenvalues -- 3.13740 3.15971 3.18852 3.22828 3.22909 Alpha virt. eigenvalues -- 3.26090 3.31035 3.31863 3.32933 3.34060 Alpha virt. eigenvalues -- 3.35545 3.36708 3.37125 3.39969 3.41078 Alpha virt. eigenvalues -- 3.41344 3.42306 3.44969 3.45912 3.47739 Alpha virt. eigenvalues -- 3.48080 3.49001 3.51622 3.53040 3.54454 Alpha virt. eigenvalues -- 3.56535 3.59621 3.60448 3.62076 3.62490 Alpha virt. eigenvalues -- 3.63735 3.63797 3.65730 3.70871 3.72539 Alpha virt. eigenvalues -- 3.73676 3.75630 3.78787 3.79500 3.81641 Alpha virt. eigenvalues -- 3.83496 3.84998 3.89861 3.93710 3.95844 Alpha virt. eigenvalues -- 3.97862 4.01337 4.06851 4.09803 4.11556 Alpha virt. eigenvalues -- 4.15428 4.19572 4.20718 4.21566 4.29200 Alpha virt. eigenvalues -- 4.35336 4.48556 4.55644 4.68317 4.81897 Alpha virt. eigenvalues -- 4.88200 5.04914 5.07241 5.09552 5.22851 Alpha virt. eigenvalues -- 5.26557 5.27800 5.50760 5.77582 6.01001 Alpha virt. eigenvalues -- 6.14366 6.79653 6.84988 6.89418 6.91288 Alpha virt. eigenvalues -- 6.99318 7.04142 7.06192 7.09697 7.17618 Alpha virt. eigenvalues -- 7.18034 7.25984 7.27491 7.35705 7.47661 Alpha virt. eigenvalues -- 7.57029 23.69367 23.94485 23.98046 24.02798 Alpha virt. eigenvalues -- 24.07273 24.10970 24.15111 24.21091 24.23263 Alpha virt. eigenvalues -- 49.99580 50.05460 50.08247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.497103 -0.089849 -0.163366 0.119538 -0.112117 0.024315 2 C -0.089849 5.619859 0.164849 0.414438 -0.669584 -0.293741 3 C -0.163366 0.164849 6.569281 -0.594056 0.138601 -0.120571 4 C 0.119538 0.414438 -0.594056 10.024429 -0.156830 -2.370762 5 C -0.112117 -0.669584 0.138601 -0.156830 7.314339 -0.032215 6 C 0.024315 -0.293741 -0.120571 -2.370762 -0.032215 7.175307 7 C -0.082635 0.696249 -0.158493 -0.773140 -0.653952 1.180253 8 H -0.007939 -0.083086 0.030354 -0.017338 0.018609 0.002520 9 H 0.004848 0.022559 -0.013067 0.023762 -0.091034 0.430140 10 O 0.005046 -0.001564 -0.049299 -0.659075 0.410702 0.205687 11 C -0.019442 -0.091265 0.174908 -0.364135 -0.220694 0.079913 12 C -0.003094 -0.019776 0.033426 0.028675 -0.066248 -0.082568 13 O -0.000098 -0.001900 0.002109 -0.054195 -0.031856 0.045058 14 O -0.000017 0.000398 -0.001084 0.004902 0.037897 -0.000172 15 H -0.000380 -0.001972 0.001329 -0.028777 -0.077409 0.055539 16 H -0.000382 -0.001990 0.001340 -0.028821 -0.077373 0.055539 17 H 0.002831 0.029818 -0.095275 0.488355 -0.099759 0.017022 18 H 0.001732 -0.057501 0.408557 -0.038720 0.000659 0.002081 19 H 0.457053 -0.112059 0.024000 0.004248 0.000654 0.001260 20 H 0.396492 -0.001550 -0.041436 -0.005678 -0.000963 0.003050 21 H 0.396287 -0.001237 -0.041634 -0.005718 -0.000960 0.003068 7 8 9 10 11 12 1 C -0.082635 -0.007939 0.004848 0.005046 -0.019442 -0.003094 2 C 0.696249 -0.083086 0.022559 -0.001564 -0.091265 -0.019776 3 C -0.158493 0.030354 -0.013067 -0.049299 0.174908 0.033426 4 C -0.773140 -0.017338 0.023762 -0.659075 -0.364135 0.028675 5 C -0.653952 0.018609 -0.091034 0.410702 -0.220694 -0.066248 6 C 1.180253 0.002520 0.430140 0.205687 0.079913 -0.082568 7 C 5.624004 0.388155 -0.012000 0.012876 0.052794 0.008774 8 H 0.388155 0.573248 -0.006180 -0.000396 0.002088 -0.000004 9 H -0.012000 -0.006180 0.555866 -0.005894 -0.013919 -0.003891 10 O 0.012876 -0.000396 -0.005894 8.545673 0.200161 -0.153980 11 C 0.052794 0.002088 -0.013919 0.200161 5.395577 0.149346 12 C 0.008774 -0.000004 -0.003891 -0.153980 0.149346 4.899972 13 O 0.005380 0.000001 -0.000023 0.014762 -0.030596 0.403524 14 O -0.001461 0.000002 0.000262 0.005256 0.001551 0.225640 15 H 0.015543 0.000054 -0.001544 -0.037711 0.424792 -0.005856 16 H 0.015542 0.000054 -0.001546 -0.037709 0.424768 -0.005802 17 H 0.002760 0.000098 -0.000393 0.007490 -0.002487 -0.002441 18 H 0.018766 -0.000443 0.000102 -0.000684 -0.000171 0.000078 19 H -0.006382 0.004953 -0.000066 -0.000006 -0.000165 -0.000006 20 H 0.010461 0.000107 0.000016 -0.000005 -0.000022 -0.000000 21 H 0.010534 0.000109 0.000016 -0.000005 -0.000022 -0.000000 13 14 15 16 17 18 1 C -0.000098 -0.000017 -0.000380 -0.000382 0.002831 0.001732 2 C -0.001900 0.000398 -0.001972 -0.001990 0.029818 -0.057501 3 C 0.002109 -0.001084 0.001329 0.001340 -0.095275 0.408557 4 C -0.054195 0.004902 -0.028777 -0.028821 0.488355 -0.038720 5 C -0.031856 0.037897 -0.077409 -0.077373 -0.099759 0.000659 6 C 0.045058 -0.000172 0.055539 0.055539 0.017022 0.002081 7 C 0.005380 -0.001461 0.015543 0.015542 0.002760 0.018766 8 H 0.000001 0.000002 0.000054 0.000054 0.000098 -0.000443 9 H -0.000023 0.000262 -0.001544 -0.001546 -0.000393 0.000102 10 O 0.014762 0.005256 -0.037711 -0.037709 0.007490 -0.000684 11 C -0.030596 0.001551 0.424792 0.424768 -0.002487 -0.000171 12 C 0.403524 0.225640 -0.005856 -0.005802 -0.002441 0.000078 13 O 8.438474 -0.071330 -0.000784 -0.000797 -0.000138 0.000002 14 O -0.071330 8.513128 0.003440 0.003433 0.000002 0.000000 15 H -0.000784 0.003440 0.574124 -0.051126 0.000110 -0.000001 16 H -0.000797 0.003433 -0.051126 0.574128 0.000110 -0.000001 17 H -0.000138 0.000002 0.000110 0.000110 0.558107 -0.006820 18 H 0.000002 0.000000 -0.000001 -0.000001 -0.006820 0.571391 19 H 0.000000 0.000000 0.000000 0.000000 0.000019 -0.000101 20 H -0.000000 0.000000 0.000001 -0.000000 -0.000010 0.001510 21 H -0.000000 0.000000 -0.000000 0.000001 -0.000010 0.001505 19 20 21 1 C 0.457053 0.396492 0.396287 2 C -0.112059 -0.001550 -0.001237 3 C 0.024000 -0.041436 -0.041634 4 C 0.004248 -0.005678 -0.005718 5 C 0.000654 -0.000963 -0.000960 6 C 0.001260 0.003050 0.003068 7 C -0.006382 0.010461 0.010534 8 H 0.004953 0.000107 0.000109 9 H -0.000066 0.000016 0.000016 10 O -0.000006 -0.000005 -0.000005 11 C -0.000165 -0.000022 -0.000022 12 C -0.000006 -0.000000 -0.000000 13 O 0.000000 -0.000000 -0.000000 14 O 0.000000 0.000000 0.000000 15 H 0.000000 0.000001 -0.000000 16 H 0.000000 -0.000000 0.000001 17 H 0.000019 -0.000010 -0.000010 18 H -0.000101 0.001510 0.001505 19 H 0.554022 -0.025401 -0.025413 20 H -0.025401 0.566284 -0.039321 21 H -0.025413 -0.039321 0.566287 Mulliken charges: 1 1 C -0.425925 2 C 0.478904 3 C -0.270473 4 C -0.011103 5 C 0.369534 6 C -0.380723 7 C -0.354027 8 H 0.095034 9 H 0.111987 10 O -0.461322 11 C -0.162978 12 C 0.594232 13 O -0.717594 14 O -0.721847 15 H 0.130631 16 H 0.130631 17 H 0.100611 18 H 0.098058 19 H 0.123390 20 H 0.136465 21 H 0.136515 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029555 2 C 0.478904 3 C -0.172415 4 C 0.089509 5 C 0.369534 6 C -0.268736 7 C -0.258993 10 O -0.461322 11 C 0.098284 12 C 0.594232 13 O -0.717594 14 O -0.721847 Electronic spatial extent (au): = 3105.1646 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 19.2616 Y= -2.0743 Z= -0.0012 Tot= 19.3730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.6585 YY= -78.1095 ZZ= -74.9572 XY= 2.6043 XZ= 0.0088 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4168 YY= 23.1322 ZZ= 26.2845 XY= 2.6043 XZ= 0.0088 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 372.5123 YYY= -0.8385 ZZZ= 0.0027 XYY= 40.2515 XXY= 6.8293 XXZ= -0.0276 XZZ= -11.5238 YZZ= -0.0504 YYZ= -0.0061 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5170.1576 YYYY= -464.9276 ZZZZ= -98.6967 XXXY= -60.3295 XXXZ= 0.1477 YYYX= 1.1164 YYYZ= -0.0027 ZZZX= 0.0181 ZZZY= 0.0001 XXYY= -817.6365 XXZZ= -634.3203 YYZZ= -103.6705 XXYZ= -0.0305 YYXZ= 0.0046 ZZXY= 2.7224 N-N= 6.376111383768D+02 E-N=-2.631105819809D+03 KE= 5.720849550237D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000808852 0.000002481 -0.001378839 2 6 0.000786221 -0.000002892 -0.000310761 3 6 0.001269871 0.000000556 -0.001853599 4 6 -0.002116936 -0.000001280 0.004574431 5 6 -0.001435608 0.000005610 -0.019831806 6 6 0.002096570 -0.000000614 0.004865254 7 6 -0.001606858 0.000000725 -0.001430309 8 1 0.000603613 -0.000000508 0.000621388 9 1 -0.000904569 -0.000000303 -0.000832204 10 8 -0.001844130 -0.000008246 0.020115040 11 6 0.004039560 -0.000002617 -0.002522028 12 6 -0.006491159 0.000013797 -0.023170189 13 8 0.003927962 -0.000003891 0.009134469 14 8 0.002065304 -0.000005147 0.009343902 15 1 -0.000226579 -0.000690795 0.000457127 16 1 -0.000225843 0.000693099 0.000456998 17 1 0.001122684 0.000000632 -0.000934316 18 1 -0.000666575 -0.000000587 0.000530687 19 1 0.000537268 -0.000000912 0.000397719 20 1 -0.000061502 -0.000704709 0.000882831 21 1 -0.000060442 0.000705603 0.000884203 ------------------------------------------------------------------- Cartesian Forces: Max 0.023170189 RMS 0.005150926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013893802 RMS 0.002585057 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00640 0.01122 0.01515 Eigenvalues --- 0.02052 0.02112 0.02125 0.02141 0.02170 Eigenvalues --- 0.02176 0.02187 0.02228 0.02471 0.05721 Eigenvalues --- 0.07022 0.07085 0.07242 0.11697 0.14139 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22152 0.22953 Eigenvalues --- 0.24000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26798 0.31400 0.34210 0.34211 Eigenvalues --- 0.34333 0.34334 0.34539 0.35208 0.35236 Eigenvalues --- 0.35595 0.35935 0.39165 0.41779 0.41950 Eigenvalues --- 0.45387 0.45476 0.46726 0.48057 0.56961 Eigenvalues --- 0.81603 0.86293 RFO step: Lambda=-1.92508931D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968711 RMS(Int)= 0.00017499 Iteration 2 RMS(Cart)= 0.00017474 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85256 -0.00078 0.00000 -0.00247 -0.00247 2.85009 R2 2.06430 -0.00063 0.00000 -0.00182 -0.00182 2.06248 R3 2.06975 -0.00093 0.00000 -0.00270 -0.00270 2.06705 R4 2.06977 -0.00093 0.00000 -0.00270 -0.00270 2.06707 R5 2.64910 0.00019 0.00000 0.00066 0.00066 2.64976 R6 2.62767 0.00049 0.00000 0.00122 0.00122 2.62889 R7 2.61246 0.00108 0.00000 0.00225 0.00225 2.61470 R8 2.05338 -0.00084 0.00000 -0.00238 -0.00238 2.05100 R9 2.65853 -0.00200 0.00000 -0.00466 -0.00466 2.65387 R10 2.04719 0.00048 0.00000 0.00135 0.00135 2.04854 R11 2.64628 -0.00252 0.00000 -0.00574 -0.00574 2.64053 R12 2.53430 0.01389 0.00000 0.02431 0.02431 2.55861 R13 2.63741 0.00059 0.00000 0.00121 0.00121 2.63862 R14 2.04184 0.00039 0.00000 0.00107 0.00107 2.04291 R15 2.05293 -0.00083 0.00000 -0.00233 -0.00233 2.05060 R16 2.72704 -0.00615 0.00000 -0.01563 -0.01563 2.71141 R17 2.94843 -0.00469 0.00000 -0.01737 -0.01737 2.93106 R18 2.06771 -0.00054 0.00000 -0.00157 -0.00157 2.06614 R19 2.06772 -0.00054 0.00000 -0.00158 -0.00158 2.06614 R20 2.34690 0.00653 0.00000 0.00755 0.00755 2.35445 R21 2.37063 0.00312 0.00000 0.00381 0.00381 2.37444 A1 1.93861 0.00015 0.00000 0.00211 0.00211 1.94072 A2 1.95118 -0.00072 0.00000 -0.00503 -0.00504 1.94614 A3 1.95118 -0.00072 0.00000 -0.00504 -0.00505 1.94613 A4 1.87574 0.00049 0.00000 0.00416 0.00416 1.87990 A5 1.87570 0.00049 0.00000 0.00415 0.00416 1.87986 A6 1.86733 0.00040 0.00000 0.00025 0.00022 1.86755 A7 2.11328 -0.00008 0.00000 -0.00083 -0.00083 2.11245 A8 2.12590 -0.00017 0.00000 -0.00118 -0.00117 2.12473 A9 2.04400 0.00025 0.00000 0.00201 0.00200 2.04601 A10 2.12321 -0.00043 0.00000 -0.00112 -0.00113 2.12208 A11 2.08395 0.00034 0.00000 0.00134 0.00134 2.08529 A12 2.07603 0.00009 0.00000 -0.00021 -0.00021 2.07581 A13 2.10920 -0.00091 0.00000 -0.00417 -0.00417 2.10503 A14 2.11732 -0.00096 0.00000 -0.00667 -0.00667 2.11064 A15 2.05667 0.00187 0.00000 0.01084 0.01084 2.06751 A16 2.06073 0.00218 0.00000 0.00804 0.00805 2.06878 A17 2.02855 0.00027 0.00000 0.00137 0.00136 2.02991 A18 2.19391 -0.00245 0.00000 -0.00941 -0.00941 2.18449 A19 2.09544 -0.00058 0.00000 -0.00299 -0.00298 2.09246 A20 2.09939 0.00147 0.00000 0.00882 0.00881 2.10821 A21 2.08835 -0.00090 0.00000 -0.00583 -0.00583 2.08252 A22 2.13379 -0.00051 0.00000 -0.00177 -0.00178 2.13201 A23 2.08131 0.00052 0.00000 0.00254 0.00254 2.08385 A24 2.06808 -0.00001 0.00000 -0.00076 -0.00076 2.06732 A25 2.07796 -0.00290 0.00000 -0.01150 -0.01150 2.06645 A26 1.97812 -0.00428 0.00000 -0.01949 -0.01949 1.95863 A27 1.90444 0.00169 0.00000 0.00882 0.00879 1.91322 A28 1.90442 0.00169 0.00000 0.00882 0.00879 1.91321 A29 1.89038 0.00075 0.00000 0.00156 0.00158 1.89196 A30 1.89031 0.00076 0.00000 0.00160 0.00162 1.89192 A31 1.89455 -0.00053 0.00000 -0.00087 -0.00091 1.89364 A32 2.06960 0.00458 0.00000 0.01819 0.01819 2.08780 A33 1.93083 0.00844 0.00000 0.03352 0.03352 1.96435 A34 2.28276 -0.01303 0.00000 -0.05171 -0.05171 2.23104 D1 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 D2 0.00120 -0.00000 0.00000 -0.00002 -0.00002 0.00117 D3 -1.04539 0.00024 0.00000 0.00333 0.00332 -1.04208 D4 2.09630 0.00024 0.00000 0.00331 0.00329 2.09959 D5 1.04764 -0.00024 0.00000 -0.00332 -0.00330 1.04433 D6 -2.09386 -0.00024 0.00000 -0.00334 -0.00333 -2.09719 D7 -3.14147 -0.00000 0.00000 -0.00003 -0.00003 -3.14150 D8 0.00013 -0.00000 0.00000 -0.00003 -0.00003 0.00010 D9 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D10 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D11 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D12 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D13 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D14 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D15 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D19 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D20 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D21 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D22 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D24 -3.14152 -0.00000 0.00000 -0.00002 -0.00002 -3.14154 D25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D26 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D27 -3.14130 -0.00000 0.00000 -0.00001 -0.00001 -3.14132 D28 0.00035 -0.00000 0.00000 -0.00003 -0.00003 0.00032 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D32 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D33 3.14111 0.00000 0.00000 0.00016 0.00016 3.14127 D34 -1.03414 -0.00066 0.00000 -0.00448 -0.00453 -1.03868 D35 1.03329 0.00067 0.00000 0.00473 0.00479 1.03808 D36 -0.00031 0.00000 0.00000 0.00021 0.00021 -0.00010 D37 3.14133 -0.00000 0.00000 0.00002 0.00002 3.14135 D38 -2.11616 0.00010 0.00000 0.00057 0.00056 -2.11560 D39 1.02548 0.00010 0.00000 0.00039 0.00037 1.02585 D40 2.11548 -0.00010 0.00000 -0.00012 -0.00011 2.11537 D41 -1.02607 -0.00010 0.00000 -0.00031 -0.00029 -1.02636 Item Value Threshold Converged? Maximum Force 0.013894 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.044474 0.001800 NO RMS Displacement 0.009714 0.001200 NO Predicted change in Energy=-9.691221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002449 0.000079 0.004414 2 6 0 -0.000264 -0.000001 1.512615 3 6 0 1.202258 -0.000053 2.233782 4 6 0 1.217580 -0.000237 3.617339 5 6 0 0.016893 -0.000372 4.345763 6 6 0 -1.190477 -0.000294 3.642391 7 6 0 -1.182322 -0.000113 2.246117 8 1 0 -2.133383 -0.000042 1.723631 9 1 0 -2.136129 -0.000342 4.166255 10 8 0 0.133457 -0.000519 5.694693 11 6 0 -1.065253 -0.001010 6.483230 12 6 0 -0.766209 -0.001589 8.005181 13 8 0 0.415290 -0.001692 8.400632 14 8 0 -1.811981 -0.001743 8.701704 15 1 0 -1.659405 0.886312 6.248575 16 1 0 -1.659129 -0.888337 6.247879 17 1 0 2.153571 -0.000271 4.164211 18 1 0 2.146241 0.000061 1.698183 19 1 0 -1.020606 0.001231 -0.388708 20 1 0 0.510329 0.878819 -0.397271 21 1 0 0.508331 -0.879795 -0.397358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508202 0.000000 3 C 2.534048 1.402191 0.000000 4 C 3.813357 2.431668 1.383642 0.000000 5 C 4.341391 2.833200 2.421890 1.404368 0.000000 6 C 3.827047 2.439786 2.776574 2.408188 1.397310 7 C 2.533245 1.391146 2.384612 2.764015 2.417981 8 H 2.737989 2.143531 3.374426 3.849037 3.391056 9 H 4.676912 3.406424 3.857367 3.398334 2.160493 10 O 5.691901 4.184215 3.622187 2.343229 1.353957 11 C 6.565410 5.083426 4.816577 3.663968 2.395790 12 C 8.037138 6.537590 6.097861 4.815452 3.742271 13 O 8.406603 6.900541 6.216861 4.850109 4.074394 14 O 8.883539 7.413861 7.135801 5.918531 4.724300 15 H 6.520771 5.095843 5.009323 3.998301 2.686425 16 H 6.520332 5.095459 5.008948 3.997989 2.686184 17 H 4.685331 3.416133 2.152104 1.084042 2.144377 18 H 2.736005 2.154511 1.085344 2.132034 3.397617 19 H 1.091416 2.157807 3.437816 4.588888 4.846816 20 H 1.093836 2.163491 2.858955 4.170137 4.849003 21 H 1.093844 2.163493 2.859787 4.170666 4.848927 6 7 8 9 10 6 C 0.000000 7 C 1.396298 0.000000 8 H 2.137922 1.085130 0.000000 9 H 1.081059 2.143986 2.442625 0.000000 10 O 2.442283 3.691064 4.572515 2.736264 0.000000 11 C 2.843598 4.238731 4.877980 2.552479 1.434816 12 C 4.383371 5.774077 6.428611 4.076032 2.479467 13 O 5.021886 6.358492 7.146893 4.943651 2.720577 14 O 5.097344 6.486223 6.985471 4.547018 3.581459 15 H 2.792518 4.127109 4.635234 2.312894 2.075478 16 H 2.792279 4.126790 4.634955 2.312839 2.075476 17 H 3.384517 3.848021 4.932991 4.289700 2.534410 18 H 3.861818 3.373361 4.279700 4.942679 4.474750 19 H 4.034677 2.639783 2.387520 4.689571 6.191900 20 H 4.470398 3.259615 3.501405 5.348125 6.166627 21 H 4.469793 3.258851 3.500173 5.347258 6.166583 11 12 13 14 15 11 C 0.000000 12 C 1.551051 0.000000 13 O 2.422485 1.245921 0.000000 14 O 2.340775 1.256497 2.247527 0.000000 15 H 1.093353 2.161442 3.118374 2.613382 0.000000 16 H 1.093356 2.161420 3.118284 2.613555 1.774650 17 H 3.967200 4.824745 4.579180 6.026147 4.435018 18 H 5.762844 6.946984 6.922356 8.044677 5.997870 19 H 6.872084 8.397743 8.905858 9.124795 6.726437 20 H 7.113218 8.544347 8.842366 9.431854 6.991071 21 H 7.112730 8.543908 8.842192 9.431212 7.210176 16 17 18 19 20 16 H 0.000000 17 H 4.434751 0.000000 18 H 5.997485 2.466039 0.000000 19 H 6.726317 5.550178 3.792629 0.000000 20 H 7.210230 4.927490 2.799884 1.764652 0.000000 21 H 6.989788 4.928315 2.801462 1.764633 1.758615 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.568059 -0.306473 0.000294 2 6 0 3.072241 -0.113594 0.000045 3 6 0 2.508920 1.170466 -0.000003 4 6 0 1.138406 1.360614 -0.000120 5 6 0 0.264004 0.261674 -0.000203 6 6 0 0.809058 -1.024946 -0.000185 7 6 0 2.195156 -1.193414 -0.000060 8 1 0 2.593187 -2.202909 -0.000063 9 1 0 0.169823 -1.896765 -0.000296 10 8 0 -1.059359 0.547873 -0.000344 11 6 0 -1.993143 -0.541505 -0.000083 12 6 0 -3.465063 -0.052412 0.000178 13 8 0 -3.707941 1.169607 0.000251 14 8 0 -4.288233 -1.001715 0.000130 15 1 0 -1.835304 -1.160542 -0.887383 16 1 0 -1.834974 -1.160392 0.887267 17 1 0 0.714280 2.358243 -0.000161 18 1 0 3.159586 2.039146 0.000045 19 1 0 4.829281 -1.366167 -0.000821 20 1 0 5.031556 0.151414 -0.878333 21 1 0 5.030998 0.149385 0.880280 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5395556 0.3757555 0.3411365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.9887160897 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.93D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.48D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000139 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 9904467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1649 1407. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1549 1069. Error on total polarization charges = 0.02290 SCF Done: E(RB3LYP) = -574.390347506 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000236937 0.000000739 -0.000628533 2 6 0.000202811 -0.000000456 0.000514207 3 6 -0.000128992 0.000000425 -0.000876089 4 6 -0.001036434 -0.000000330 0.002982647 5 6 -0.000705752 0.000003052 -0.009476360 6 6 0.000811702 -0.000000491 0.002229251 7 6 -0.000207732 0.000000699 -0.000647194 8 1 0.000087280 -0.000000186 0.000054422 9 1 -0.000036583 -0.000000395 -0.000506778 10 8 -0.001044885 -0.000005678 0.008330257 11 6 0.004172511 -0.000007656 0.000881514 12 6 -0.003172658 0.000029538 -0.005980356 13 8 0.004415865 -0.000009029 0.001096368 14 8 -0.002313091 -0.000010224 0.001502753 15 1 -0.000570522 -0.000052637 0.000252917 16 1 -0.000570966 0.000053278 0.000249797 17 1 0.000102295 0.000000120 -0.000439875 18 1 -0.000065039 -0.000000226 0.000078169 19 1 0.000155509 -0.000000325 0.000139590 20 1 0.000070648 -0.000033497 0.000121745 21 1 0.000070969 0.000033277 0.000121549 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476360 RMS 0.002078107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416994 RMS 0.001021189 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-9.69D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 5.0454D-01 2.4681D-01 Trust test= 1.18D+00 RLast= 8.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00640 0.01122 0.01516 Eigenvalues --- 0.02052 0.02111 0.02124 0.02140 0.02169 Eigenvalues --- 0.02176 0.02187 0.02227 0.02471 0.05853 Eigenvalues --- 0.07075 0.07084 0.07275 0.11438 0.14063 Eigenvalues --- 0.15555 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.20875 0.22007 0.22592 Eigenvalues --- 0.23187 0.24323 0.25000 0.25000 0.25000 Eigenvalues --- 0.25183 0.29960 0.31526 0.34201 0.34211 Eigenvalues --- 0.34333 0.34411 0.34529 0.35193 0.35229 Eigenvalues --- 0.35612 0.35962 0.37990 0.41552 0.42006 Eigenvalues --- 0.45318 0.45481 0.46712 0.47998 0.51945 Eigenvalues --- 0.81262 0.85098 RFO step: Lambda=-2.18232195D-04 EMin= 2.29999552D-03 Quartic linear search produced a step of 0.22259. Iteration 1 RMS(Cart)= 0.00388724 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85009 0.00025 -0.00055 0.00126 0.00071 2.85079 R2 2.06248 -0.00018 -0.00040 -0.00043 -0.00083 2.06164 R3 2.06705 -0.00005 -0.00060 0.00014 -0.00046 2.06659 R4 2.06707 -0.00005 -0.00060 0.00014 -0.00046 2.06661 R5 2.64976 -0.00023 0.00015 -0.00057 -0.00043 2.64933 R6 2.62889 -0.00006 0.00027 -0.00016 0.00011 2.62900 R7 2.61470 0.00067 0.00050 0.00141 0.00191 2.61662 R8 2.05100 -0.00010 -0.00053 -0.00007 -0.00060 2.05040 R9 2.65387 -0.00178 -0.00104 -0.00452 -0.00556 2.64831 R10 2.04854 -0.00014 0.00030 -0.00062 -0.00032 2.04822 R11 2.64053 -0.00119 -0.00128 -0.00268 -0.00396 2.63658 R12 2.55861 0.00642 0.00541 0.01106 0.01647 2.57508 R13 2.63862 0.00047 0.00027 0.00111 0.00138 2.64000 R14 2.04291 -0.00021 0.00024 -0.00084 -0.00060 2.04230 R15 2.05060 -0.00010 -0.00052 -0.00008 -0.00060 2.05000 R16 2.71141 -0.00281 -0.00348 -0.00700 -0.01048 2.70093 R17 2.93106 -0.00351 -0.00387 -0.01400 -0.01787 2.91319 R18 2.06614 0.00021 -0.00035 0.00091 0.00056 2.06670 R19 2.06614 0.00021 -0.00035 0.00091 0.00056 2.06670 R20 2.35445 0.00455 0.00168 0.00562 0.00730 2.36175 R21 2.37444 0.00274 0.00085 0.00369 0.00454 2.37897 A1 1.94072 -0.00004 0.00047 -0.00035 0.00012 1.94084 A2 1.94614 -0.00012 -0.00112 -0.00047 -0.00159 1.94454 A3 1.94613 -0.00012 -0.00112 -0.00046 -0.00159 1.94454 A4 1.87990 0.00012 0.00093 0.00064 0.00157 1.88147 A5 1.87986 0.00012 0.00092 0.00064 0.00157 1.88142 A6 1.86755 0.00007 0.00005 0.00008 0.00012 1.86768 A7 2.11245 -0.00003 -0.00018 -0.00035 -0.00053 2.11192 A8 2.12473 0.00007 -0.00026 0.00020 -0.00006 2.12466 A9 2.04601 -0.00005 0.00045 0.00015 0.00059 2.04660 A10 2.12208 -0.00006 -0.00025 0.00017 -0.00009 2.12199 A11 2.08529 0.00005 0.00030 -0.00000 0.00030 2.08559 A12 2.07581 0.00001 -0.00005 -0.00016 -0.00021 2.07560 A13 2.10503 -0.00038 -0.00093 -0.00184 -0.00276 2.10227 A14 2.11064 -0.00026 -0.00149 -0.00150 -0.00299 2.10765 A15 2.06751 0.00064 0.00241 0.00334 0.00575 2.07326 A16 2.06878 0.00101 0.00179 0.00358 0.00538 2.07416 A17 2.02991 -0.00087 0.00030 -0.00419 -0.00389 2.02602 A18 2.18449 -0.00014 -0.00210 0.00060 -0.00149 2.18300 A19 2.09246 -0.00029 -0.00066 -0.00139 -0.00205 2.09040 A20 2.10821 0.00061 0.00196 0.00336 0.00532 2.11353 A21 2.08252 -0.00032 -0.00130 -0.00197 -0.00327 2.07925 A22 2.13201 -0.00024 -0.00040 -0.00067 -0.00107 2.13094 A23 2.08385 0.00014 0.00057 0.00028 0.00084 2.08470 A24 2.06732 0.00010 -0.00017 0.00040 0.00023 2.06754 A25 2.06645 -0.00048 -0.00256 -0.00103 -0.00359 2.06287 A26 1.95863 -0.00035 -0.00434 0.00116 -0.00317 1.95546 A27 1.91322 0.00049 0.00196 0.00424 0.00618 1.91940 A28 1.91321 0.00049 0.00196 0.00423 0.00617 1.91939 A29 1.89196 -0.00019 0.00035 -0.00284 -0.00248 1.88948 A30 1.89192 -0.00019 0.00036 -0.00278 -0.00242 1.88950 A31 1.89364 -0.00026 -0.00020 -0.00437 -0.00461 1.88903 A32 2.08780 -0.00057 0.00405 -0.00488 -0.00084 2.08696 A33 1.96435 0.00027 0.00746 -0.00252 0.00494 1.96928 A34 2.23104 0.00030 -0.01151 0.00740 -0.00412 2.22692 D1 -3.14049 -0.00000 -0.00000 -0.00002 -0.00002 -3.14051 D2 0.00117 -0.00000 -0.00001 -0.00001 -0.00002 0.00115 D3 -1.04208 0.00004 0.00074 0.00024 0.00098 -1.04110 D4 2.09959 0.00004 0.00073 0.00025 0.00098 2.10057 D5 1.04433 -0.00004 -0.00074 -0.00028 -0.00101 1.04332 D6 -2.09719 -0.00004 -0.00074 -0.00028 -0.00101 -2.09820 D7 -3.14150 0.00000 -0.00001 0.00001 0.00000 -3.14150 D8 0.00010 -0.00000 -0.00001 -0.00000 -0.00001 0.00009 D9 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00003 D10 -3.14156 -0.00000 -0.00000 -0.00000 -0.00001 -3.14157 D11 3.14150 -0.00000 0.00001 -0.00001 -0.00000 3.14150 D12 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00010 D13 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D14 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D15 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D16 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D17 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D18 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D19 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D20 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D21 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D22 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D23 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 D24 -3.14154 -0.00000 -0.00000 -0.00001 -0.00002 -3.14156 D25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D26 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D27 -3.14132 -0.00000 -0.00000 -0.00006 -0.00006 -3.14137 D28 0.00032 -0.00000 -0.00001 -0.00006 -0.00007 0.00026 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D33 3.14127 0.00000 0.00003 0.00007 0.00011 3.14137 D34 -1.03868 -0.00014 -0.00101 0.00015 -0.00088 -1.03956 D35 1.03808 0.00014 0.00107 -0.00007 0.00103 1.03910 D36 -0.00010 -0.00001 0.00005 -0.00306 -0.00301 -0.00311 D37 3.14135 0.00001 0.00000 0.00346 0.00347 -3.13836 D38 -2.11560 -0.00027 0.00013 -0.00719 -0.00706 -2.12266 D39 1.02585 -0.00025 0.00008 -0.00066 -0.00058 1.02527 D40 2.11537 0.00025 -0.00002 0.00109 0.00107 2.11643 D41 -1.02636 0.00027 -0.00007 0.00762 0.00755 -1.01881 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.018932 0.001800 NO RMS Displacement 0.003888 0.001200 NO Predicted change in Energy=-1.500078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001778 -0.000282 0.005395 2 6 0 -0.000981 -0.000090 1.513971 3 6 0 1.201063 0.000012 2.235492 4 6 0 1.215734 0.000077 3.620068 5 6 0 0.015213 0.000054 4.343081 6 6 0 -1.191850 -0.000022 3.643345 7 6 0 -1.183812 -0.000092 2.246340 8 1 0 -2.134522 -0.000142 1.723872 9 1 0 -2.138885 -0.000007 4.164042 10 8 0 0.133406 0.000150 5.700621 11 6 0 -1.062977 -0.000144 6.482598 12 6 0 -0.765407 -0.000302 7.995202 13 8 0 0.420172 -0.003554 8.390613 14 8 0 -1.809551 -0.004310 8.698459 15 1 0 -1.660820 0.885887 6.251079 16 1 0 -1.660543 -0.886295 6.250809 17 1 0 2.152948 0.000160 4.164501 18 1 0 2.145138 0.000041 1.700699 19 1 0 -1.019114 0.000760 -0.388627 20 1 0 0.512421 0.878248 -0.394267 21 1 0 0.510488 -0.880055 -0.394038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508576 0.000000 3 C 2.533803 1.401964 0.000000 4 C 3.814210 2.432292 1.384654 0.000000 5 C 4.337719 2.829157 2.418300 1.401427 0.000000 6 C 3.827656 2.439754 2.776343 2.407696 1.395217 7 C 2.533582 1.391205 2.384900 2.764951 2.415365 8 H 2.738934 2.143840 3.374593 3.849646 3.388453 9 H 4.675636 3.404924 3.856755 3.398437 2.161525 10 O 5.696829 4.188806 3.625881 2.345236 1.362675 11 C 6.563558 5.080855 4.812877 3.658770 2.395835 12 C 8.026216 6.526156 6.086154 4.802782 3.734616 13 O 8.395828 6.889528 6.204460 4.836427 4.067741 14 O 8.879044 7.408631 7.129780 5.911212 4.722192 15 H 6.522751 5.097079 5.009999 3.997679 2.689655 16 H 6.522401 5.096778 5.009701 3.997427 2.689461 17 H 4.684122 3.415366 2.151084 1.083871 2.145181 18 H 2.735563 2.154228 1.085026 2.132551 3.393931 19 H 1.090975 2.157887 3.437323 4.589574 4.843439 20 H 1.093593 2.162506 2.856774 4.169019 4.843646 21 H 1.093602 2.162507 2.857593 4.169539 4.843572 6 7 8 9 10 6 C 0.000000 7 C 1.397029 0.000000 8 H 2.138459 1.084813 0.000000 9 H 1.080741 2.142370 2.440174 0.000000 10 O 2.447179 3.696907 4.577993 2.743060 0.000000 11 C 2.842176 4.237981 4.877877 2.556028 1.429273 12 C 4.372701 5.764068 6.419038 4.069917 2.464340 13 O 5.013500 6.350187 7.139461 4.940920 2.705237 14 O 5.092716 6.482393 6.982155 4.546363 3.572413 15 H 2.793751 4.129217 4.637353 2.317127 2.075278 16 H 2.793568 4.128972 4.637142 2.317092 2.075270 17 H 3.385155 3.848807 4.933464 4.291833 2.537364 18 H 3.861264 3.373371 4.279722 4.941752 4.477325 19 H 4.035671 2.640109 2.388889 4.688357 6.197358 20 H 4.469699 3.259063 3.502054 5.345927 6.169470 21 H 4.469102 3.258310 3.500838 5.345069 6.169426 11 12 13 14 15 11 C 0.000000 12 C 1.541596 0.000000 13 O 2.416664 1.249783 0.000000 14 O 2.338254 1.258897 2.250874 0.000000 15 H 1.093649 2.151525 3.114360 2.608494 0.000000 16 H 1.093652 2.151548 3.112454 2.605972 1.772182 17 H 3.964309 4.815711 4.567554 6.021478 4.436569 18 H 5.758347 6.934843 6.908725 8.037925 5.998000 19 H 6.871366 8.387668 8.896439 9.121401 6.729111 20 H 7.109481 8.531582 8.829507 9.425929 6.991685 21 H 7.109020 8.531191 8.828732 9.424596 7.210458 16 17 18 19 20 16 H 0.000000 17 H 4.436350 0.000000 18 H 5.997692 2.463815 0.000000 19 H 6.729073 5.549140 3.791803 0.000000 20 H 7.210577 4.923894 2.797480 1.765110 0.000000 21 H 6.990523 4.924706 2.799031 1.765091 1.758304 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.566332 -0.304506 0.001042 2 6 0 3.069909 -0.113411 0.000352 3 6 0 2.505788 1.170049 0.000155 4 6 0 1.134123 1.359266 -0.000364 5 6 0 0.265442 0.259542 -0.000723 6 6 0 0.807319 -1.026149 -0.000560 7 6 0 2.194178 -1.194406 -0.000028 8 1 0 2.592541 -2.203429 0.000080 9 1 0 0.171314 -1.899933 -0.000860 10 8 0 -1.066342 0.548042 -0.001253 11 6 0 -1.992995 -0.540137 -0.001359 12 6 0 -3.455977 -0.054132 -0.001665 13 8 0 -3.698672 1.171856 0.001598 14 8 0 -4.285335 -1.001220 0.001986 15 1 0 -1.838439 -1.162342 -0.887385 16 1 0 -1.838743 -1.162238 0.884797 17 1 0 0.712268 2.357672 -0.000515 18 1 0 3.155402 2.039119 0.000415 19 1 0 4.828872 -1.363420 0.000009 20 1 0 5.027968 0.155235 -0.877295 21 1 0 5.026895 0.153212 0.881008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5385638 0.3765538 0.3417829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.2673791760 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.91D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.48D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000001 -0.000012 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 9893568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1644 1386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1396 239. Error on total polarization charges = 0.02291 SCF Done: E(RB3LYP) = -574.390508490 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000056384 0.000000152 -0.000060816 2 6 0.000072237 0.000000295 0.000314126 3 6 -0.000150073 -0.000000548 -0.000251410 4 6 -0.000010792 -0.000001058 0.000640562 5 6 -0.000235620 0.000005796 -0.002089099 6 6 0.000029285 -0.000001178 0.000540877 7 6 0.000130749 -0.000000897 -0.000110701 8 1 -0.000046278 -0.000000026 -0.000041409 9 1 0.000041075 0.000001026 0.000013066 10 8 -0.000426209 0.000016802 0.001105528 11 6 0.001708566 0.000280371 -0.000101645 12 6 -0.000710325 -0.001032464 0.000366090 13 8 0.000506944 0.000353324 0.000119480 14 8 -0.000255921 0.000371253 0.000004316 15 1 -0.000389178 0.000116732 -0.000185803 16 1 -0.000343444 -0.000110133 -0.000090268 17 1 -0.000112891 0.000000216 -0.000056415 18 1 0.000081518 0.000000256 -0.000038598 19 1 -0.000025286 -0.000000000 -0.000005953 20 1 0.000039584 0.000067129 -0.000035999 21 1 0.000039675 -0.000067048 -0.000035931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089099 RMS 0.000444524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250698 RMS 0.000238361 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.61D-04 DEPred=-1.50D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.0454D-01 1.0782D-01 Trust test= 1.07D+00 RLast= 3.59D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00640 0.01122 0.01516 Eigenvalues --- 0.02051 0.02111 0.02124 0.02140 0.02169 Eigenvalues --- 0.02176 0.02187 0.02227 0.02471 0.05866 Eigenvalues --- 0.06973 0.07087 0.07131 0.11557 0.14046 Eigenvalues --- 0.15553 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16005 0.20118 0.22005 0.22953 Eigenvalues --- 0.23429 0.24742 0.25000 0.25000 0.25061 Eigenvalues --- 0.26543 0.29909 0.31539 0.34160 0.34211 Eigenvalues --- 0.34333 0.34499 0.34607 0.35217 0.35233 Eigenvalues --- 0.35641 0.35960 0.36438 0.41274 0.42007 Eigenvalues --- 0.44966 0.45483 0.46598 0.47827 0.49799 Eigenvalues --- 0.81133 0.84671 RFO step: Lambda=-2.03133733D-04 EMin= 2.30000032D-03 Quartic linear search produced a step of 0.08167. Iteration 1 RMS(Cart)= 0.02677613 RMS(Int)= 0.00239312 Iteration 2 RMS(Cart)= 0.00222245 RMS(Int)= 0.00139913 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00139911 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85079 0.00014 0.00006 0.00064 0.00070 2.85150 R2 2.06164 0.00004 -0.00007 -0.00045 -0.00052 2.06112 R3 2.06659 0.00008 -0.00004 -0.00022 -0.00026 2.06633 R4 2.06661 0.00008 -0.00004 -0.00022 -0.00026 2.06635 R5 2.64933 -0.00012 -0.00004 -0.00043 -0.00047 2.64886 R6 2.62900 0.00001 0.00001 0.00021 0.00022 2.62922 R7 2.61662 0.00017 0.00016 0.00156 0.00171 2.61833 R8 2.05040 0.00009 -0.00005 -0.00025 -0.00030 2.05011 R9 2.64831 -0.00033 -0.00045 -0.00407 -0.00452 2.64379 R10 2.04822 -0.00013 -0.00003 -0.00044 -0.00047 2.04775 R11 2.63658 -0.00038 -0.00032 -0.00345 -0.00377 2.63281 R12 2.57508 0.00125 0.00135 0.01292 0.01426 2.58935 R13 2.64000 0.00011 0.00011 0.00106 0.00118 2.64118 R14 2.04230 -0.00003 -0.00005 -0.00030 -0.00035 2.04196 R15 2.05000 0.00006 -0.00005 -0.00031 -0.00036 2.04964 R16 2.70093 -0.00044 -0.00086 -0.00795 -0.00880 2.69213 R17 2.91319 0.00041 -0.00146 -0.00902 -0.01048 2.90271 R18 2.06670 0.00034 0.00005 0.00121 0.00126 2.06795 R19 2.06670 0.00029 0.00005 0.00105 0.00110 2.06780 R20 2.36175 0.00054 0.00060 0.00507 0.00567 2.36742 R21 2.37897 0.00020 0.00037 0.00292 0.00329 2.38226 A1 1.94084 -0.00003 0.00001 -0.00006 -0.00005 1.94079 A2 1.94454 0.00002 -0.00013 -0.00106 -0.00119 1.94335 A3 1.94454 0.00002 -0.00013 -0.00106 -0.00120 1.94334 A4 1.88147 -0.00000 0.00013 0.00105 0.00118 1.88265 A5 1.88142 -0.00000 0.00013 0.00105 0.00118 1.88260 A6 1.86768 -0.00000 0.00001 0.00022 0.00023 1.86791 A7 2.11192 -0.00004 -0.00004 -0.00060 -0.00064 2.11128 A8 2.12466 -0.00002 -0.00001 -0.00028 -0.00028 2.12438 A9 2.04660 0.00006 0.00005 0.00087 0.00092 2.04752 A10 2.12199 -0.00009 -0.00001 -0.00046 -0.00047 2.12152 A11 2.08559 0.00003 0.00002 0.00037 0.00039 2.08599 A12 2.07560 0.00005 -0.00002 0.00009 0.00007 2.07567 A13 2.10227 -0.00013 -0.00023 -0.00241 -0.00263 2.09964 A14 2.10765 0.00006 -0.00024 -0.00181 -0.00205 2.10560 A15 2.07326 0.00007 0.00047 0.00422 0.00469 2.07795 A16 2.07416 0.00036 0.00044 0.00494 0.00539 2.07955 A17 2.02602 -0.00014 -0.00032 -0.00244 -0.00276 2.02326 A18 2.18300 -0.00022 -0.00012 -0.00250 -0.00262 2.18038 A19 2.09040 -0.00018 -0.00017 -0.00221 -0.00238 2.08803 A20 2.11353 0.00005 0.00043 0.00366 0.00410 2.11762 A21 2.07925 0.00013 -0.00027 -0.00145 -0.00172 2.07753 A22 2.13094 -0.00003 -0.00009 -0.00074 -0.00083 2.13011 A23 2.08470 0.00001 0.00007 0.00066 0.00073 2.08542 A24 2.06754 0.00001 0.00002 0.00009 0.00011 2.06765 A25 2.06287 -0.00033 -0.00029 -0.00422 -0.00452 2.05835 A26 1.95546 0.00110 -0.00026 0.00283 0.00257 1.95804 A27 1.91940 -0.00031 0.00050 0.00318 0.00369 1.92309 A28 1.91939 -0.00025 0.00050 0.00340 0.00390 1.92329 A29 1.88948 -0.00016 -0.00020 -0.00134 -0.00155 1.88792 A30 1.88950 -0.00028 -0.00020 -0.00240 -0.00261 1.88690 A31 1.88903 -0.00013 -0.00038 -0.00616 -0.00655 1.88249 A32 2.08696 0.00001 -0.00007 0.00163 -0.00623 2.08073 A33 1.96928 -0.00014 0.00040 0.00526 -0.00215 1.96713 A34 2.22692 0.00014 -0.00034 -0.00549 -0.01385 2.21308 D1 -3.14051 -0.00000 -0.00000 -0.00002 -0.00002 -3.14053 D2 0.00115 -0.00000 -0.00000 -0.00002 -0.00002 0.00113 D3 -1.04110 -0.00001 0.00008 0.00055 0.00063 -1.04047 D4 2.10057 -0.00001 0.00008 0.00055 0.00063 2.10120 D5 1.04332 0.00001 -0.00008 -0.00059 -0.00067 1.04265 D6 -2.09820 0.00001 -0.00008 -0.00059 -0.00068 -2.09888 D7 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D8 0.00009 -0.00000 -0.00000 -0.00001 -0.00001 0.00009 D9 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D10 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14157 D11 3.14150 0.00000 -0.00000 0.00001 0.00001 3.14152 D12 -0.00010 -0.00000 0.00000 0.00001 0.00001 -0.00009 D13 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D14 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14157 D15 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 D16 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D17 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D20 -3.14157 -0.00000 -0.00000 -0.00004 -0.00004 3.14158 D21 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D22 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00003 D23 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D24 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D25 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D26 -0.00000 0.00000 -0.00000 0.00006 0.00006 0.00006 D27 -3.14137 0.00000 -0.00000 0.00005 0.00005 -3.14133 D28 0.00026 0.00000 -0.00001 -0.00001 -0.00001 0.00024 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D30 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D31 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D32 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D33 3.14137 -0.00003 0.00001 -0.00016 -0.00015 3.14123 D34 -1.03956 0.00027 -0.00007 0.00219 0.00213 -1.03744 D35 1.03910 -0.00023 0.00008 -0.00131 -0.00123 1.03787 D36 -0.00311 0.00024 -0.00025 0.10294 0.10214 0.09902 D37 -3.13836 -0.00027 0.00028 -0.11490 -0.11406 3.03076 D38 -2.12266 0.00004 -0.00058 0.09807 0.09694 -2.02572 D39 1.02527 -0.00047 -0.00005 -0.11978 -0.11926 0.90601 D40 2.11643 0.00044 0.00009 0.10737 0.10689 2.22333 D41 -1.01881 -0.00007 0.00062 -0.11048 -0.10931 -1.12812 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.165731 0.001800 NO RMS Displacement 0.026981 0.001200 NO Predicted change in Energy=-8.892522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003841 0.013250 0.007149 2 6 0 -0.001779 0.003134 1.516060 3 6 0 1.201119 -0.002616 2.235653 4 6 0 1.217202 -0.012016 3.621089 5 6 0 0.017563 -0.016001 4.340914 6 6 0 -1.190396 -0.010404 3.646747 7 6 0 -1.184300 -0.000949 2.249141 8 1 0 -2.135512 0.003298 1.728005 9 1 0 -2.137441 -0.013194 4.167036 10 8 0 0.137970 -0.025360 5.705805 11 6 0 -1.057137 -0.030060 6.481193 12 6 0 -0.769605 -0.041000 7.990050 13 8 0 0.413748 0.063454 8.387832 14 8 0 -1.813770 0.083391 8.685362 15 1 0 -1.657700 0.856242 6.254665 16 1 0 -1.658464 -0.912703 6.243095 17 1 0 2.155865 -0.016367 4.162506 18 1 0 2.144477 0.000329 1.699923 19 1 0 -1.021269 0.017746 -0.385846 20 1 0 0.511440 0.894055 -0.385673 21 1 0 0.508173 -0.864136 -0.397448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508946 0.000000 3 C 2.533458 1.401716 0.000000 4 C 3.814727 2.432548 1.385561 0.000000 5 C 4.333917 2.824985 2.415183 1.399034 0.000000 6 C 3.828203 2.439840 2.776794 2.407735 1.393221 7 C 2.533814 1.391323 2.385457 2.765786 2.412513 8 H 2.739611 2.144234 3.375033 3.850285 3.385765 9 H 4.675212 3.404261 3.856984 3.398777 2.162008 10 O 5.700551 4.192171 3.629429 2.347543 1.370223 11 C 6.559310 5.076162 4.808854 3.654194 2.394988 12 C 8.019729 6.519513 6.082624 4.799590 3.733156 13 O 8.391230 6.884587 6.202710 4.834570 4.067040 14 O 8.865221 7.395177 7.120091 5.902775 4.715706 15 H 6.517464 5.091585 5.006289 3.994327 2.688820 16 H 6.517836 5.091976 5.006502 3.994447 2.689132 17 H 4.683183 3.414599 2.150463 1.083624 2.145733 18 H 2.735127 2.154119 1.084869 2.133278 3.390998 19 H 1.090699 2.157967 3.436812 4.589898 4.839687 20 H 1.093455 2.161880 2.855001 4.168118 4.838672 21 H 1.093463 2.161879 2.855804 4.168629 4.838606 6 7 8 9 10 6 C 0.000000 7 C 1.397651 0.000000 8 H 2.138926 1.084623 0.000000 9 H 1.080557 2.141717 2.439088 0.000000 10 O 2.450408 3.701016 4.581751 2.746898 0.000000 11 C 2.837645 4.234062 4.874095 2.553950 1.424615 12 C 4.363747 5.756007 6.409437 4.060441 2.457990 13 O 5.005659 6.343613 7.131314 4.932499 2.697630 14 O 5.077897 6.467479 6.965253 4.530933 3.563548 15 H 2.787595 4.123482 4.631033 2.311766 2.074343 16 H 2.788235 4.124051 4.631703 2.312694 2.074424 17 H 3.385780 3.849404 4.933874 4.293310 2.540424 18 H 3.861556 3.373781 4.280083 4.941827 4.480382 19 H 4.036235 2.640091 2.389584 4.687807 6.201121 20 H 4.469307 3.258652 3.502491 5.344795 6.171783 21 H 4.468725 3.257912 3.501295 5.343959 6.171733 11 12 13 14 15 11 C 0.000000 12 C 1.536049 0.000000 13 O 2.409879 1.252783 0.000000 14 O 2.333180 1.260639 2.247390 0.000000 15 H 1.094314 2.146001 3.077306 2.555376 0.000000 16 H 1.094233 2.145178 3.137968 2.642156 1.768983 17 H 3.962307 4.817580 4.571074 6.018653 4.436424 18 H 5.754285 6.932481 6.908512 8.029383 5.994565 19 H 6.867298 8.379882 8.890376 9.105997 6.723429 20 H 7.104102 8.524562 8.813276 9.399333 6.985749 21 H 7.103631 8.524107 8.834618 9.422668 7.204256 16 17 18 19 20 16 H 0.000000 17 H 4.436370 0.000000 18 H 5.994698 2.462666 0.000000 19 H 6.724181 5.548229 3.791132 0.000000 20 H 7.205097 4.921274 2.795580 1.765535 0.000000 21 H 6.985234 4.922071 2.797097 1.765515 1.758234 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.563457 -0.307940 -0.026300 2 6 0 3.066992 -0.114885 -0.010732 3 6 0 2.505461 1.169428 -0.005204 4 6 0 1.133249 1.360760 0.009170 5 6 0 0.267399 0.261891 0.018577 6 6 0 0.803070 -1.024224 0.013307 7 6 0 2.190161 -1.195097 -0.001218 8 1 0 2.586694 -2.204627 -0.005116 9 1 0 0.167115 -1.897790 0.020204 10 8 0 -1.071229 0.554108 0.032591 11 6 0 -1.991617 -0.533231 0.042903 12 6 0 -3.451895 -0.057010 0.058626 13 8 0 -3.697107 1.166978 -0.047168 14 8 0 -4.274250 -1.004999 -0.060796 15 1 0 -1.846368 -1.159296 -0.842799 16 1 0 -1.828115 -1.158206 0.926089 17 1 0 0.715011 2.360411 0.013275 18 1 0 3.156265 2.037382 -0.012303 19 1 0 4.824499 -1.366934 -0.029829 20 1 0 5.014912 0.151825 -0.909730 21 1 0 5.033011 0.150386 0.848410 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5337318 0.3773250 0.3424622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.5454145073 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.90D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.45D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000062 -0.000043 -0.000019 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 9795747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1568 381. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1193 712. Error on total polarization charges = 0.02305 SCF Done: E(RB3LYP) = -574.387760242 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000238906 -0.000008114 0.000368465 2 6 -0.000105552 -0.000006488 0.000036820 3 6 -0.000134428 0.000002870 0.000372325 4 6 0.000737791 0.000061744 -0.001325675 5 6 0.000241728 -0.000183054 0.004223155 6 6 -0.000663830 0.000034291 -0.001098380 7 6 0.000339071 0.000028197 0.000305422 8 1 -0.000104730 0.000003592 -0.000121136 9 1 0.000155200 -0.000039795 0.000275251 10 8 0.000387246 -0.000636449 -0.004367237 11 6 -0.001415664 -0.009226743 -0.001421555 12 6 0.001548103 0.034446437 0.002908805 13 8 -0.000163646 -0.011774361 0.000082376 14 8 -0.000921799 -0.012430964 0.000486897 15 1 0.000787174 0.000012905 0.001313993 16 1 -0.000731437 -0.000271664 -0.001822687 17 1 -0.000221049 -0.000008673 0.000276381 18 1 0.000136011 -0.000006406 -0.000093057 19 1 -0.000124067 0.000000499 -0.000112844 20 1 0.000007628 0.000113465 -0.000141608 21 1 0.000007340 -0.000111288 -0.000145707 ------------------------------------------------------------------- Cartesian Forces: Max 0.034446437 RMS 0.005085911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009147726 RMS 0.002261148 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.75D-03 DEPred=-8.89D-05 R=-3.09D+01 Trust test=-3.09D+01 RLast= 2.67D-01 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00640 0.01122 0.01517 0.02051 Eigenvalues --- 0.02111 0.02124 0.02139 0.02168 0.02176 Eigenvalues --- 0.02187 0.02227 0.02471 0.05789 0.06831 Eigenvalues --- 0.07091 0.07127 0.08047 0.11555 0.14502 Eigenvalues --- 0.15475 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.19585 0.22004 0.22766 Eigenvalues --- 0.23259 0.24652 0.25000 0.25008 0.25057 Eigenvalues --- 0.25571 0.29237 0.31442 0.34096 0.34211 Eigenvalues --- 0.34274 0.34369 0.34542 0.35211 0.35232 Eigenvalues --- 0.35586 0.35950 0.36212 0.41194 0.42004 Eigenvalues --- 0.44850 0.45472 0.46578 0.47799 0.49684 Eigenvalues --- 0.81106 0.84641 RFO step: Lambda=-2.14424291D-05 EMin= 2.30686578D-03 Quartic linear search produced a step of -0.96524. Iteration 1 RMS(Cart)= 0.02626376 RMS(Int)= 0.00185787 Iteration 2 RMS(Cart)= 0.00206361 RMS(Int)= 0.00003414 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00003362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85150 0.00004 -0.00068 0.00052 -0.00015 2.85134 R2 2.06112 0.00017 0.00050 0.00007 0.00058 2.06170 R3 2.06633 0.00014 0.00025 0.00020 0.00045 2.06678 R4 2.06635 0.00014 0.00025 0.00020 0.00045 2.06680 R5 2.64886 -0.00002 0.00045 -0.00030 0.00015 2.64901 R6 2.62922 -0.00000 -0.00021 0.00008 -0.00013 2.62909 R7 2.61833 -0.00031 -0.00165 0.00054 -0.00112 2.61721 R8 2.05011 0.00016 0.00029 0.00022 0.00050 2.05061 R9 2.64379 0.00081 0.00436 -0.00121 0.00315 2.64694 R10 2.04775 -0.00006 0.00045 -0.00041 0.00004 2.04779 R11 2.63281 0.00061 0.00364 -0.00127 0.00237 2.63518 R12 2.58935 -0.00283 -0.01377 0.00375 -0.01002 2.57932 R13 2.64118 -0.00015 -0.00114 0.00036 -0.00078 2.64040 R14 2.04196 -0.00000 0.00034 -0.00010 0.00023 2.04219 R15 2.04964 0.00015 0.00035 0.00015 0.00049 2.05013 R16 2.69213 0.00154 0.00850 -0.00206 0.00643 2.69857 R17 2.90271 0.00344 0.01012 0.00080 0.01092 2.91363 R18 2.06795 -0.00070 -0.00121 0.00105 -0.00016 2.06779 R19 2.06780 0.00101 -0.00106 0.00106 0.00000 2.06780 R20 2.36742 -0.00110 -0.00547 0.00124 -0.00423 2.36318 R21 2.38226 -0.00021 -0.00318 0.00061 -0.00257 2.37969 A1 1.94079 -0.00000 0.00005 -0.00028 -0.00023 1.94056 A2 1.94335 0.00012 0.00115 0.00004 0.00119 1.94455 A3 1.94334 0.00013 0.00115 0.00004 0.00120 1.94454 A4 1.88265 -0.00010 -0.00114 0.00002 -0.00111 1.88153 A5 1.88260 -0.00010 -0.00114 0.00003 -0.00111 1.88149 A6 1.86791 -0.00006 -0.00023 0.00016 -0.00006 1.86785 A7 2.11128 -0.00005 0.00062 -0.00032 0.00030 2.11158 A8 2.12438 -0.00003 0.00027 -0.00018 0.00009 2.12447 A9 2.04752 0.00008 -0.00089 0.00050 -0.00039 2.04713 A10 2.12152 -0.00000 0.00045 -0.00037 0.00009 2.12161 A11 2.08599 -0.00002 -0.00038 0.00015 -0.00023 2.08575 A12 2.07567 0.00003 -0.00007 0.00022 0.00015 2.07582 A13 2.09964 0.00017 0.00254 -0.00088 0.00166 2.10130 A14 2.10560 0.00026 0.00198 0.00008 0.00206 2.10766 A15 2.07795 -0.00044 -0.00452 0.00080 -0.00372 2.07423 A16 2.07955 -0.00040 -0.00520 0.00200 -0.00321 2.07634 A17 2.02326 0.00002 0.00267 -0.00081 0.00186 2.02512 A18 2.18038 0.00038 0.00253 -0.00119 0.00135 2.18172 A19 2.08803 -0.00000 0.00229 -0.00112 0.00117 2.08920 A20 2.11762 -0.00033 -0.00395 0.00059 -0.00336 2.11426 A21 2.07753 0.00033 0.00166 0.00054 0.00220 2.07973 A22 2.13011 0.00015 0.00080 -0.00012 0.00068 2.13079 A23 2.08542 -0.00012 -0.00070 0.00008 -0.00062 2.08481 A24 2.06765 -0.00002 -0.00010 0.00004 -0.00006 2.06759 A25 2.05835 0.00082 0.00436 -0.00178 0.00258 2.06093 A26 1.95804 0.00089 -0.00248 0.00611 0.00363 1.96166 A27 1.92309 0.00058 -0.00356 -0.00022 -0.00378 1.91931 A28 1.92329 -0.00147 -0.00377 -0.00026 -0.00403 1.91926 A29 1.88792 -0.00201 0.00150 -0.00090 0.00061 1.88854 A30 1.88690 0.00194 0.00252 -0.00088 0.00165 1.88855 A31 1.88249 0.00005 0.00632 -0.00427 0.00205 1.88454 A32 2.08073 0.00202 0.00601 0.00049 0.00669 2.08742 A33 1.96713 0.00145 0.00207 0.00034 0.00261 1.96974 A34 2.21308 0.00021 0.01337 -0.00061 0.01295 2.22602 D1 -3.14053 0.00000 0.00002 0.00000 0.00002 -3.14051 D2 0.00113 0.00000 0.00002 -0.00000 0.00002 0.00115 D3 -1.04047 -0.00004 -0.00061 -0.00013 -0.00074 -1.04121 D4 2.10120 -0.00004 -0.00061 -0.00013 -0.00074 2.10045 D5 1.04265 0.00005 0.00065 0.00013 0.00078 1.04343 D6 -2.09888 0.00005 0.00065 0.00013 0.00078 -2.09810 D7 -3.14151 -0.00001 0.00001 -0.00002 -0.00001 -3.14152 D8 0.00009 -0.00000 0.00001 -0.00001 -0.00000 0.00008 D9 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 D10 -3.14157 -0.00000 0.00001 -0.00001 -0.00000 -3.14157 D11 3.14152 -0.00001 -0.00001 0.00000 -0.00001 3.14150 D12 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D13 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 D14 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14156 D15 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00001 D16 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14158 D17 3.14158 0.00001 0.00001 0.00001 0.00002 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 D20 3.14158 0.00002 0.00004 0.00000 0.00004 -3.14157 D21 3.14158 -0.00000 -0.00001 0.00001 0.00000 3.14158 D22 -0.00003 0.00003 0.00004 0.00002 0.00006 0.00002 D23 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 D24 -3.14156 -0.00000 0.00000 0.00000 0.00001 -3.14155 D25 -3.14156 -0.00004 -0.00005 -0.00002 -0.00007 3.14155 D26 0.00006 -0.00004 -0.00006 -0.00000 -0.00006 0.00000 D27 -3.14133 -0.00000 -0.00005 0.00007 0.00003 -3.14130 D28 0.00024 0.00003 0.00001 0.00008 0.00009 0.00033 D29 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 D30 -3.14158 0.00001 -0.00000 0.00002 0.00002 -3.14156 D31 3.14156 0.00001 0.00001 -0.00000 0.00001 3.14157 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D33 3.14123 0.00119 0.00014 0.00017 0.00031 3.14154 D34 -1.03744 -0.00037 -0.00205 0.00296 0.00089 -1.03654 D35 1.03787 -0.00086 0.00119 -0.00261 -0.00141 1.03646 D36 0.09902 -0.00809 -0.09859 0.00050 -0.09809 0.00093 D37 3.03076 0.00907 0.11009 0.00146 0.11155 -3.14087 D38 -2.02572 -0.00801 -0.09357 -0.00251 -0.09609 -2.12181 D39 0.90601 0.00915 0.11511 -0.00155 0.11355 1.01957 D40 2.22333 -0.00804 -0.10318 0.00346 -0.09971 2.12362 D41 -1.12812 0.00912 0.10551 0.00442 0.10993 -1.01819 Item Value Threshold Converged? Maximum Force 0.009148 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.162391 0.001800 NO RMS Displacement 0.026082 0.001200 NO Predicted change in Energy=-2.530323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004067 0.000178 0.005503 2 6 0 -0.001327 0.000006 1.514366 3 6 0 1.201749 -0.000284 2.233841 4 6 0 1.218154 -0.000530 3.618712 5 6 0 0.018453 -0.000505 4.341684 6 6 0 -1.189683 -0.000215 3.645288 7 6 0 -1.183391 0.000048 2.248062 8 1 0 -2.134793 0.000301 1.726711 9 1 0 -2.135764 -0.000149 4.167590 10 8 0 0.138447 -0.000731 5.701319 11 6 0 -1.057478 -0.001085 6.481706 12 6 0 -0.770396 -0.001391 7.996572 13 8 0 0.412940 -0.000298 8.401014 14 8 0 -1.819413 -0.002543 8.693241 15 1 0 -1.656766 0.883982 6.247509 16 1 0 -1.656455 -0.886255 6.247083 17 1 0 2.155846 -0.000745 4.161865 18 1 0 2.145133 -0.000309 1.697606 19 1 0 -1.022048 0.001501 -0.386929 20 1 0 0.509729 0.878845 -0.394647 21 1 0 0.507475 -0.879728 -0.394839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508866 0.000000 3 C 2.533669 1.401797 0.000000 4 C 3.814328 2.432160 1.384969 0.000000 5 C 4.336239 2.827386 2.417269 1.400703 0.000000 6 C 3.828017 2.439880 2.776892 2.407983 1.394475 7 C 2.533748 1.391253 2.385183 2.765158 2.414059 8 H 2.739078 2.144008 3.374862 3.849925 3.387411 9 H 4.676227 3.405205 3.857251 3.398534 2.161241 10 O 5.697598 4.189285 3.626847 2.345851 1.364920 11 C 6.561317 5.078377 4.811285 3.657216 2.395271 12 C 8.027730 6.527669 6.090848 4.808325 3.739050 13 O 8.405861 6.899097 6.217415 4.849617 4.078454 14 O 8.875374 7.405517 7.131008 5.914191 4.723749 15 H 6.517297 5.091614 5.006253 3.994759 2.687164 16 H 6.517167 5.091514 5.006035 3.994523 2.687084 17 H 4.684076 3.415062 2.151181 1.083643 2.144944 18 H 2.735374 2.154267 1.085136 2.133059 3.393216 19 H 1.091005 2.157962 3.437108 4.589517 4.841738 20 H 1.093692 2.162838 2.856695 4.169199 4.842255 21 H 1.093701 2.162840 2.857516 4.169730 4.842192 6 7 8 9 10 6 C 0.000000 7 C 1.397240 0.000000 8 H 2.138731 1.084884 0.000000 9 H 1.080680 2.142802 2.440879 0.000000 10 O 2.447692 3.697599 4.578770 2.743057 0.000000 11 C 2.839498 4.235516 4.875509 2.553005 1.428020 12 C 4.371439 5.763327 6.416599 4.065137 2.468640 13 O 5.018499 6.356657 7.144037 4.941435 2.713614 14 O 5.087081 6.476485 6.973665 4.536695 3.575586 15 H 2.787746 4.123227 4.631092 2.310236 2.074568 16 H 2.787881 4.123286 4.631258 2.310674 2.074533 17 H 3.385177 3.848786 4.933514 4.291615 2.537679 18 H 3.861925 3.373734 4.280025 4.942358 4.478449 19 H 4.035700 2.639927 2.388656 4.688711 6.197864 20 H 4.470103 3.259271 3.502213 5.346519 6.170275 21 H 4.469510 3.258521 3.501000 5.345665 6.170248 11 12 13 14 15 11 C 0.000000 12 C 1.541829 0.000000 13 O 2.417824 1.250543 0.000000 14 O 2.339110 1.259280 2.251400 0.000000 15 H 1.094229 2.151455 3.114999 2.606527 0.000000 16 H 1.094234 2.151464 3.115564 2.605991 1.770236 17 H 3.963220 4.823678 4.583460 6.027939 4.434937 18 H 5.757111 6.940986 6.923595 8.040929 5.994833 19 H 6.868727 8.387278 8.904333 9.115113 6.722902 20 H 7.107365 8.533820 8.840018 9.422921 6.986555 21 H 7.106895 8.533476 8.840214 9.422158 7.205234 16 17 18 19 20 16 H 0.000000 17 H 4.434626 0.000000 18 H 5.994557 2.464282 0.000000 19 H 6.723146 5.548923 3.791613 0.000000 20 H 7.205588 4.923940 2.797317 1.765257 0.000000 21 H 6.985540 4.924764 2.798863 1.765238 1.758575 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.566310 -0.308956 0.000088 2 6 0 3.069961 -0.115010 -0.000017 3 6 0 2.508762 1.169548 0.000347 4 6 0 1.137136 1.361334 0.000342 5 6 0 0.267949 0.262934 -0.000020 6 6 0 0.805615 -1.023719 -0.000389 7 6 0 2.192371 -1.194557 -0.000394 8 1 0 2.588942 -2.204362 -0.000714 9 1 0 0.167622 -1.895977 -0.000712 10 8 0 -1.065515 0.554275 -0.000023 11 6 0 -1.991177 -0.533103 -0.000016 12 6 0 -3.457444 -0.056347 0.000061 13 8 0 -3.708653 1.168704 -0.000905 14 8 0 -4.281444 -1.008613 0.000906 15 1 0 -1.834640 -1.157112 -0.885142 16 1 0 -1.834538 -1.157115 0.885095 17 1 0 0.717202 2.360302 0.000616 18 1 0 3.160233 2.037365 0.000630 19 1 0 4.826564 -1.368464 -0.001337 20 1 0 5.028529 0.150111 -0.878419 21 1 0 5.028077 0.147594 0.880154 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5342103 0.3763339 0.3415596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.1258426495 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.90D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.43D-07 NBFU= 377 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000009 -0.000001 -0.000029 Ang= -0.00 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 0.000040 -0.000009 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 9850032. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1344 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1725 623. Error on total polarization charges = 0.02291 SCF Done: E(RB3LYP) = -574.390520152 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000040032 -0.000000169 0.000020963 2 6 -0.000003340 -0.000000230 0.000068957 3 6 -0.000015761 0.000000825 0.000000384 4 6 0.000086317 -0.000001170 -0.000001026 5 6 -0.000016868 0.000001153 -0.000094825 6 6 -0.000126007 0.000000754 -0.000044182 7 6 0.000050456 0.000000194 -0.000028281 8 1 0.000010074 -0.000000344 -0.000026397 9 1 0.000051834 -0.000000973 -0.000030418 10 8 -0.000008873 0.000002848 0.000225318 11 6 0.000092710 -0.000019928 -0.000173768 12 6 -0.000051801 0.000022156 0.000773215 13 8 -0.000170596 -0.000008847 -0.000340730 14 8 0.000235830 -0.000004628 -0.000499473 15 1 -0.000087421 0.000049349 0.000059144 16 1 -0.000087090 -0.000041448 0.000057271 17 1 -0.000032023 0.000000258 0.000045918 18 1 0.000006652 0.000000229 0.000007604 19 1 0.000003617 -0.000000139 -0.000017439 20 1 0.000011042 0.000005123 -0.000001049 21 1 0.000011217 -0.000005014 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773215 RMS 0.000139207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487427 RMS 0.000097170 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.17D-05 DEPred=-2.53D-05 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.53D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00640 0.01122 0.01517 0.02051 Eigenvalues --- 0.02111 0.02124 0.02140 0.02169 0.02176 Eigenvalues --- 0.02187 0.02227 0.02471 0.05759 0.06670 Eigenvalues --- 0.07089 0.07103 0.07864 0.11605 0.14509 Eigenvalues --- 0.15683 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.20468 0.21992 0.23079 Eigenvalues --- 0.23177 0.24596 0.24995 0.25001 0.25216 Eigenvalues --- 0.26048 0.31355 0.32780 0.32914 0.34211 Eigenvalues --- 0.34215 0.34368 0.34536 0.35206 0.35223 Eigenvalues --- 0.35328 0.35678 0.36038 0.41360 0.42035 Eigenvalues --- 0.44715 0.45533 0.46483 0.47691 0.49061 Eigenvalues --- 0.82875 0.85685 RFO step: Lambda=-1.95789561D-06 EMin= 2.30059070D-03 Quartic linear search produced a step of -0.12199. Iteration 1 RMS(Cart)= 0.00174015 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85134 0.00000 -0.00007 0.00008 0.00001 2.85135 R2 2.06170 0.00002 -0.00001 0.00006 0.00006 2.06176 R3 2.06678 0.00000 -0.00002 0.00004 0.00001 2.06679 R4 2.06680 0.00000 -0.00002 0.00004 0.00001 2.06681 R5 2.64901 -0.00002 0.00004 -0.00009 -0.00005 2.64896 R6 2.62909 -0.00004 -0.00001 -0.00006 -0.00007 2.62902 R7 2.61721 -0.00002 -0.00007 0.00004 -0.00004 2.61718 R8 2.05061 -0.00000 -0.00003 0.00004 0.00001 2.05062 R9 2.64694 0.00001 0.00017 -0.00012 0.00004 2.64699 R10 2.04779 -0.00001 0.00005 -0.00008 -0.00003 2.04776 R11 2.63518 0.00008 0.00017 -0.00002 0.00015 2.63532 R12 2.57932 0.00012 -0.00052 0.00069 0.00017 2.57950 R13 2.64040 0.00001 -0.00005 0.00006 0.00001 2.64041 R14 2.04219 -0.00006 0.00001 -0.00014 -0.00013 2.04206 R15 2.05013 0.00001 -0.00002 0.00004 0.00003 2.05016 R16 2.69857 -0.00008 0.00029 -0.00044 -0.00015 2.69842 R17 2.91363 -0.00005 -0.00005 0.00016 0.00011 2.91375 R18 2.06779 0.00007 -0.00013 0.00034 0.00020 2.06800 R19 2.06780 0.00006 -0.00013 0.00032 0.00018 2.06798 R20 2.36318 -0.00025 -0.00018 -0.00012 -0.00029 2.36289 R21 2.37969 -0.00049 -0.00009 -0.00047 -0.00055 2.37914 A1 1.94056 0.00001 0.00003 -0.00002 0.00002 1.94057 A2 1.94455 0.00000 -0.00000 0.00004 0.00004 1.94459 A3 1.94454 0.00000 -0.00000 0.00004 0.00004 1.94458 A4 1.88153 -0.00001 -0.00001 -0.00007 -0.00008 1.88146 A5 1.88149 -0.00001 -0.00001 -0.00007 -0.00008 1.88142 A6 1.86785 0.00000 -0.00002 0.00007 0.00004 1.86789 A7 2.11158 -0.00001 0.00004 -0.00007 -0.00003 2.11155 A8 2.12447 -0.00003 0.00002 -0.00012 -0.00010 2.12438 A9 2.04713 0.00004 -0.00006 0.00019 0.00013 2.04726 A10 2.12161 -0.00001 0.00005 -0.00011 -0.00006 2.12155 A11 2.08575 -0.00000 -0.00002 0.00003 0.00001 2.08576 A12 2.07582 0.00001 -0.00003 0.00008 0.00006 2.07588 A13 2.10130 -0.00001 0.00012 -0.00015 -0.00003 2.10127 A14 2.10766 0.00005 -0.00000 0.00030 0.00030 2.10796 A15 2.07423 -0.00004 -0.00012 -0.00015 -0.00027 2.07396 A16 2.07634 0.00001 -0.00027 0.00036 0.00010 2.07644 A17 2.02512 -0.00017 0.00011 -0.00069 -0.00058 2.02454 A18 2.18172 0.00016 0.00016 0.00032 0.00048 2.18220 A19 2.08920 -0.00004 0.00015 -0.00030 -0.00015 2.08905 A20 2.11426 0.00001 -0.00009 0.00008 -0.00001 2.11425 A21 2.07973 0.00003 -0.00006 0.00021 0.00016 2.07989 A22 2.13079 0.00000 0.00002 -0.00000 0.00002 2.13081 A23 2.08481 -0.00002 -0.00001 -0.00009 -0.00010 2.08471 A24 2.06759 0.00002 -0.00001 0.00009 0.00008 2.06767 A25 2.06093 0.00029 0.00024 0.00070 0.00094 2.06187 A26 1.96166 -0.00028 -0.00076 -0.00019 -0.00094 1.96072 A27 1.91931 0.00015 0.00001 0.00064 0.00065 1.91996 A28 1.91926 0.00015 0.00002 0.00071 0.00073 1.91999 A29 1.88854 -0.00000 0.00011 -0.00041 -0.00030 1.88824 A30 1.88855 0.00000 0.00012 -0.00040 -0.00028 1.88827 A31 1.88454 -0.00001 0.00055 -0.00040 0.00015 1.88469 A32 2.08742 -0.00022 -0.00006 -0.00063 -0.00069 2.08673 A33 1.96974 -0.00021 -0.00006 -0.00062 -0.00068 1.96907 A34 2.22602 0.00043 0.00011 0.00125 0.00136 2.22739 D1 -3.14051 -0.00000 -0.00000 -0.00002 -0.00002 -3.14053 D2 0.00115 -0.00000 0.00000 -0.00002 -0.00002 0.00114 D3 -1.04121 -0.00000 0.00001 -0.00009 -0.00008 -1.04128 D4 2.10045 -0.00000 0.00001 -0.00009 -0.00007 2.10038 D5 1.04343 0.00000 -0.00001 0.00005 0.00004 1.04347 D6 -2.09810 0.00000 -0.00001 0.00005 0.00004 -2.09805 D7 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D8 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D9 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D10 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D11 3.14150 0.00000 -0.00000 0.00000 0.00000 3.14151 D12 -0.00010 0.00000 -0.00000 0.00001 0.00001 -0.00009 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D14 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D15 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00002 D16 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D17 3.14159 -0.00000 -0.00000 -0.00001 -0.00002 3.14158 D18 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D20 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D21 3.14158 -0.00000 -0.00000 -0.00000 -0.00001 3.14157 D22 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 D23 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D24 -3.14155 -0.00000 -0.00000 -0.00003 -0.00003 -3.14158 D25 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D26 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D27 -3.14130 -0.00000 -0.00001 -0.00009 -0.00010 -3.14140 D28 0.00033 -0.00000 -0.00001 -0.00011 -0.00011 0.00022 D29 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 D30 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D32 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D33 3.14154 0.00000 -0.00002 -0.00007 -0.00008 3.14145 D34 -1.03654 -0.00009 -0.00037 -0.00027 -0.00064 -1.03718 D35 1.03646 0.00008 0.00032 0.00007 0.00039 1.03685 D36 0.00093 -0.00001 -0.00049 -0.00141 -0.00190 -0.00097 D37 -3.14087 0.00000 0.00031 -0.00178 -0.00148 3.14084 D38 -2.12181 -0.00001 -0.00010 -0.00181 -0.00191 -2.12372 D39 1.01957 -0.00000 0.00070 -0.00218 -0.00149 1.01808 D40 2.12362 0.00000 -0.00088 -0.00091 -0.00178 2.12183 D41 -1.01819 0.00001 -0.00008 -0.00128 -0.00136 -1.01954 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.005677 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-1.153858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003065 0.000134 0.005284 2 6 0 -0.001174 0.000006 1.514155 3 6 0 1.201498 -0.000073 2.234253 4 6 0 1.217083 -0.000304 3.619116 5 6 0 0.016912 -0.000441 4.341351 6 6 0 -1.190926 -0.000346 3.644279 7 6 0 -1.183689 -0.000124 2.247051 8 1 0 -2.134707 -0.000047 1.724972 9 1 0 -2.137218 -0.000435 4.166056 10 8 0 0.136848 -0.000636 5.701082 11 6 0 -1.058314 -0.001026 6.482492 12 6 0 -0.768443 -0.001411 7.996887 13 8 0 0.415762 -0.002411 8.398295 14 8 0 -1.816409 -0.000880 8.694609 15 1 0 -1.658088 0.884224 6.249730 16 1 0 -1.657876 -0.886275 6.249216 17 1 0 2.154279 -0.000361 4.163095 18 1 0 2.145174 0.000045 1.698523 19 1 0 -1.020847 0.001264 -0.387749 20 1 0 0.510744 0.878902 -0.394647 21 1 0 0.508803 -0.879711 -0.394791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508872 0.000000 3 C 2.533629 1.401770 0.000000 4 C 3.814255 2.432079 1.384950 0.000000 5 C 4.336113 2.827254 2.417251 1.400726 0.000000 6 C 3.827963 2.439865 2.777024 2.408140 1.394554 7 C 2.533652 1.391215 2.385221 2.765189 2.414029 8 H 2.738837 2.143924 3.374853 3.849971 3.387463 9 H 4.676177 3.405182 3.857316 3.398600 2.161251 10 O 5.697516 4.189202 3.626621 2.345526 1.365010 11 C 6.562605 5.079559 4.811890 3.657370 2.395954 12 C 8.028171 6.527980 6.090043 4.806995 3.738948 13 O 8.403455 6.896755 6.213919 4.845892 4.076503 14 O 8.876519 7.406349 7.130495 5.912927 4.723550 15 H 6.520263 5.094397 5.008320 3.996140 2.688898 16 H 6.520031 5.094208 5.008123 3.995968 2.688785 17 H 4.684178 3.415093 2.151331 1.083629 2.144788 18 H 2.735322 2.154251 1.085142 2.133080 3.393235 19 H 1.091035 2.158002 3.437108 4.589477 4.841624 20 H 1.093699 2.162878 2.856721 4.169198 4.842189 21 H 1.093708 2.162881 2.857528 4.169708 4.842119 6 7 8 9 10 6 C 0.000000 7 C 1.397247 0.000000 8 H 2.138800 1.084898 0.000000 9 H 1.080611 2.142848 2.441085 0.000000 10 O 2.448146 3.697857 4.579238 2.743663 0.000000 11 C 2.841309 4.237296 4.877769 2.555369 1.427941 12 C 4.373064 5.764811 6.419004 4.068024 2.467848 13 O 5.018178 6.355788 7.144098 4.942627 2.711596 14 O 5.088915 6.478529 6.976902 4.539902 3.574411 15 H 2.790892 4.126568 4.634926 2.313847 2.075040 16 H 2.790807 4.126432 4.634820 2.313879 2.075052 17 H 3.385198 3.848800 4.933544 4.291499 2.536815 18 H 3.862063 3.373754 4.279963 4.942429 4.478153 19 H 4.035614 2.639827 2.388362 4.688648 6.197913 20 H 4.470088 3.259196 3.501963 5.346489 6.170195 21 H 4.469503 3.258456 3.500765 5.345641 6.170154 11 12 13 14 15 11 C 0.000000 12 C 1.541888 0.000000 13 O 2.417272 1.250389 0.000000 14 O 2.338411 1.258987 2.251753 0.000000 15 H 1.094338 2.151366 3.115013 2.604977 0.000000 16 H 1.094330 2.151379 3.114439 2.605572 1.770499 17 H 3.962368 4.820816 4.578139 6.025030 4.435164 18 H 5.757491 6.939637 6.919380 8.039861 5.996672 19 H 6.870343 8.388434 8.902720 9.117134 6.726204 20 H 7.108535 8.533998 8.837509 9.423600 6.989393 21 H 7.108092 8.533642 8.837232 9.423171 7.208090 16 17 18 19 20 16 H 0.000000 17 H 4.435005 0.000000 18 H 5.996462 2.464590 0.000000 19 H 6.726279 5.549019 3.791598 0.000000 20 H 7.208306 4.924158 2.797340 1.765238 0.000000 21 H 6.988374 4.924955 2.798865 1.765219 1.758614 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.566530 -0.307014 0.000240 2 6 0 3.070016 -0.114292 0.000021 3 6 0 2.507818 1.169800 -0.000234 4 6 0 1.136048 1.360420 -0.000323 5 6 0 0.267813 0.261238 -0.000182 6 6 0 0.806516 -1.025067 0.000052 7 6 0 2.193439 -1.194613 0.000150 8 1 0 2.591038 -2.204027 0.000326 9 1 0 0.169241 -1.897764 0.000155 10 8 0 -1.065828 0.552193 -0.000317 11 6 0 -1.992129 -0.534536 0.000062 12 6 0 -3.457699 -0.055450 0.000059 13 8 0 -3.706102 1.170016 0.000800 14 8 0 -4.282366 -1.006750 -0.000485 15 1 0 -1.836912 -1.159083 -0.885050 16 1 0 -1.836746 -1.158639 0.885449 17 1 0 0.714976 2.358894 -0.000523 18 1 0 3.158604 2.038137 -0.000362 19 1 0 4.827675 -1.366334 -0.000657 20 1 0 5.028422 0.151936 -0.878508 21 1 0 5.027950 0.150289 0.880105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5351926 0.3763508 0.3415829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.1404422253 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.91D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.47D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000000 -0.000011 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1743 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 541 353. Error on total polarization charges = 0.02291 SCF Done: E(RB3LYP) = -574.390521803 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000021166 0.000000062 0.000001230 2 6 0.000003450 0.000000200 0.000018108 3 6 0.000012131 -0.000000787 0.000009124 4 6 0.000028612 0.000001905 -0.000012339 5 6 -0.000016385 -0.000000402 -0.000029482 6 6 -0.000004760 -0.000000864 0.000017591 7 6 0.000015481 -0.000000333 -0.000008098 8 1 0.000012926 0.000000117 -0.000011948 9 1 -0.000000256 0.000000549 0.000018977 10 8 -0.000069034 -0.000006499 0.000057358 11 6 0.000076752 0.000025466 -0.000178032 12 6 -0.000058055 -0.000023871 0.000255040 13 8 -0.000108641 0.000009095 -0.000053635 14 8 0.000102125 0.000004998 -0.000105934 15 1 -0.000026180 -0.000009743 -0.000006854 16 1 -0.000028744 0.000000012 -0.000005114 17 1 -0.000012937 -0.000000052 0.000026574 18 1 0.000004024 -0.000000047 0.000008356 19 1 0.000017750 -0.000000025 -0.000006616 20 1 0.000015174 -0.000000271 0.000002749 21 1 0.000015400 0.000000491 0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255040 RMS 0.000050345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158691 RMS 0.000028452 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -1.65D-06 DEPred=-1.15D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-03 DXNew= 2.5227D-01 1.4822D-02 Trust test= 1.43D+00 RLast= 4.94D-03 DXMaxT set to 1.50D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00228 0.00640 0.01122 0.01517 0.02051 Eigenvalues --- 0.02111 0.02124 0.02140 0.02169 0.02176 Eigenvalues --- 0.02187 0.02227 0.02470 0.05775 0.06675 Eigenvalues --- 0.07089 0.07098 0.07955 0.11470 0.14510 Eigenvalues --- 0.15330 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16022 0.20535 0.21730 0.22165 Eigenvalues --- 0.23143 0.23240 0.24930 0.25001 0.25043 Eigenvalues --- 0.27049 0.31296 0.32400 0.34210 0.34212 Eigenvalues --- 0.34355 0.34534 0.35052 0.35214 0.35247 Eigenvalues --- 0.35544 0.35665 0.38225 0.41295 0.42453 Eigenvalues --- 0.44863 0.45729 0.46692 0.47993 0.50768 Eigenvalues --- 0.78202 0.84785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.30153900D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82177 0.17823 Iteration 1 RMS(Cart)= 0.00041791 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85135 0.00001 -0.00000 0.00003 0.00003 2.85138 R2 2.06176 0.00000 -0.00001 0.00002 0.00001 2.06177 R3 2.06679 -0.00000 -0.00000 0.00000 -0.00000 2.06679 R4 2.06681 -0.00000 -0.00000 0.00000 -0.00000 2.06681 R5 2.64896 0.00001 0.00001 0.00000 0.00001 2.64897 R6 2.62902 -0.00000 0.00001 -0.00003 -0.00001 2.62900 R7 2.61718 -0.00000 0.00001 -0.00001 -0.00000 2.61718 R8 2.05062 -0.00000 -0.00000 -0.00000 -0.00001 2.05061 R9 2.64699 0.00001 -0.00001 0.00001 0.00000 2.64699 R10 2.04776 -0.00000 0.00000 -0.00002 -0.00001 2.04775 R11 2.63532 -0.00003 -0.00003 -0.00005 -0.00008 2.63525 R12 2.57950 -0.00002 -0.00003 0.00006 0.00003 2.57952 R13 2.64041 -0.00000 -0.00000 0.00000 0.00000 2.64042 R14 2.04206 0.00001 0.00002 -0.00001 0.00002 2.04208 R15 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R16 2.69842 -0.00009 0.00003 -0.00030 -0.00027 2.69815 R17 2.91375 0.00010 -0.00002 0.00041 0.00039 2.91413 R18 2.06800 0.00000 -0.00004 0.00007 0.00003 2.06803 R19 2.06798 0.00001 -0.00003 0.00009 0.00006 2.06804 R20 2.36289 -0.00010 0.00005 -0.00019 -0.00014 2.36275 R21 2.37914 -0.00016 0.00010 -0.00035 -0.00025 2.37889 A1 1.94057 0.00000 -0.00000 0.00001 0.00001 1.94058 A2 1.94459 0.00000 -0.00001 0.00003 0.00002 1.94461 A3 1.94458 0.00000 -0.00001 0.00003 0.00002 1.94460 A4 1.88146 -0.00000 0.00001 -0.00005 -0.00004 1.88142 A5 1.88142 -0.00000 0.00001 -0.00005 -0.00003 1.88138 A6 1.86789 0.00000 -0.00001 0.00003 0.00002 1.86791 A7 2.11155 -0.00000 0.00001 -0.00002 -0.00002 2.11153 A8 2.12438 -0.00001 0.00002 -0.00008 -0.00006 2.12432 A9 2.04726 0.00001 -0.00002 0.00010 0.00008 2.04733 A10 2.12155 -0.00001 0.00001 -0.00005 -0.00004 2.12151 A11 2.08576 -0.00000 -0.00000 -0.00001 -0.00002 2.08574 A12 2.07588 0.00001 -0.00001 0.00007 0.00006 2.07593 A13 2.10127 -0.00002 0.00001 -0.00010 -0.00009 2.10118 A14 2.10796 0.00003 -0.00005 0.00025 0.00020 2.10816 A15 2.07396 -0.00001 0.00005 -0.00015 -0.00011 2.07385 A16 2.07644 0.00003 -0.00002 0.00019 0.00017 2.07661 A17 2.02454 0.00004 0.00010 -0.00003 0.00007 2.02461 A18 2.18220 -0.00007 -0.00009 -0.00015 -0.00024 2.18197 A19 2.08905 -0.00001 0.00003 -0.00013 -0.00010 2.08895 A20 2.11425 -0.00002 0.00000 -0.00012 -0.00012 2.11413 A21 2.07989 0.00003 -0.00003 0.00025 0.00022 2.08011 A22 2.13081 -0.00000 -0.00000 -0.00001 -0.00001 2.13080 A23 2.08471 -0.00000 0.00002 -0.00006 -0.00004 2.08467 A24 2.06767 0.00001 -0.00001 0.00006 0.00005 2.06772 A25 2.06187 -0.00010 -0.00017 -0.00015 -0.00031 2.06155 A26 1.96072 0.00001 0.00017 -0.00012 0.00005 1.96077 A27 1.91996 0.00000 -0.00012 0.00029 0.00018 1.92014 A28 1.91999 0.00000 -0.00013 0.00023 0.00010 1.92009 A29 1.88824 -0.00000 0.00005 -0.00009 -0.00004 1.88820 A30 1.88827 -0.00001 0.00005 -0.00016 -0.00011 1.88816 A31 1.88469 -0.00001 -0.00003 -0.00017 -0.00020 1.88450 A32 2.08673 -0.00003 0.00012 -0.00033 -0.00021 2.08652 A33 1.96907 -0.00000 0.00012 -0.00021 -0.00009 1.96898 A34 2.22739 0.00003 -0.00024 0.00054 0.00030 2.22769 D1 -3.14053 -0.00000 0.00000 -0.00002 -0.00002 -3.14054 D2 0.00114 -0.00000 0.00000 -0.00002 -0.00002 0.00112 D3 -1.04128 -0.00000 0.00001 -0.00005 -0.00004 -1.04132 D4 2.10038 -0.00000 0.00001 -0.00006 -0.00004 2.10034 D5 1.04347 0.00000 -0.00001 0.00002 0.00001 1.04347 D6 -2.09805 0.00000 -0.00001 0.00001 0.00001 -2.09805 D7 -3.14150 -0.00000 -0.00000 -0.00001 -0.00001 -3.14151 D8 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D9 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 D10 -3.14157 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D11 3.14151 0.00000 -0.00000 0.00001 0.00001 3.14151 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D14 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14156 D15 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D18 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D19 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D20 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D21 3.14157 -0.00000 0.00000 -0.00001 -0.00000 3.14157 D22 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D23 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 D24 -3.14158 0.00000 0.00000 0.00001 0.00002 -3.14156 D25 3.14157 -0.00000 -0.00000 -0.00000 -0.00001 3.14157 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 -3.14140 -0.00000 0.00002 -0.00008 -0.00006 -3.14146 D28 0.00022 -0.00000 0.00002 -0.00007 -0.00005 0.00017 D29 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 D30 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14158 D32 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D33 3.14145 -0.00000 0.00002 -0.00007 -0.00005 3.14140 D34 -1.03718 0.00001 0.00011 -0.00006 0.00005 -1.03713 D35 1.03685 -0.00000 -0.00007 0.00005 -0.00001 1.03683 D36 -0.00097 0.00001 0.00034 0.00030 0.00064 -0.00033 D37 3.14084 -0.00000 0.00026 0.00021 0.00048 3.14131 D38 -2.12372 -0.00000 0.00034 0.00007 0.00041 -2.12331 D39 1.01808 -0.00001 0.00026 -0.00002 0.00025 1.01833 D40 2.12183 0.00001 0.00032 0.00041 0.00072 2.12256 D41 -1.01954 0.00000 0.00024 0.00032 0.00056 -1.01898 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-1.150770D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,19) 1.091 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.385 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0836 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3946 -DE/DX = 0.0 ! ! R12 R(5,10) 1.365 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3972 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0849 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4279 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.5419 -DE/DX = 0.0001 ! ! R18 R(11,15) 1.0943 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0943 -DE/DX = 0.0 ! ! R20 R(12,13) 1.2504 -DE/DX = -0.0001 ! ! R21 R(12,14) 1.259 -DE/DX = -0.0002 ! ! A1 A(2,1,19) 111.1866 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.4167 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.4163 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.7995 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.7972 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.0222 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9828 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7179 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.2993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5558 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.5051 -DE/DX = 0.0 ! ! A12 A(4,3,18) 118.9391 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3938 -DE/DX = 0.0 ! ! A14 A(3,4,17) 120.777 -DE/DX = 0.0 ! ! A15 A(5,4,17) 118.8292 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9712 -DE/DX = 0.0 ! ! A17 A(4,5,10) 115.9978 -DE/DX = 0.0 ! ! A18 A(6,5,10) 125.031 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 119.6935 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.1378 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.1687 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.0864 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4449 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4687 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.1363 -DE/DX = -0.0001 ! ! A26 A(10,11,12) 112.3412 -DE/DX = 0.0 ! ! A27 A(10,11,15) 110.0056 -DE/DX = 0.0 ! ! A28 A(10,11,16) 110.0071 -DE/DX = 0.0 ! ! A29 A(12,11,15) 108.1884 -DE/DX = 0.0 ! ! A30 A(12,11,16) 108.1898 -DE/DX = 0.0 ! ! A31 A(15,11,16) 107.9848 -DE/DX = 0.0 ! ! A32 A(11,12,13) 119.5609 -DE/DX = 0.0 ! ! A33 A(11,12,14) 112.8192 -DE/DX = 0.0 ! ! A34 A(13,12,14) 127.6199 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) -179.9391 -DE/DX = 0.0 ! ! D2 D(19,1,2,7) 0.0651 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.6611 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 120.3431 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 59.7861 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -120.2097 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9945 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 0.0053 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0015 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -179.9987 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.995 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0053 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.001 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.9987 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D16 D(2,3,4,17) -179.9999 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 179.9991 -DE/DX = 0.0 ! ! D18 D(18,3,4,17) 0.0004 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.9986 -DE/DX = 0.0 ! ! D21 D(17,4,5,6) 179.9989 -DE/DX = 0.0 ! ! D22 D(17,4,5,10) 0.0002 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0003 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.9993 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.999 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.0006 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -179.9889 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) 0.0124 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0001 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -179.9996 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) 179.9997 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) 179.9919 -DE/DX = 0.0 ! ! D34 D(5,10,11,15) -59.4262 -DE/DX = 0.0 ! ! D35 D(5,10,11,16) 59.407 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) -0.0556 -DE/DX = 0.0 ! ! D37 D(10,11,12,14) 179.9567 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.6805 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 58.3319 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 121.5721 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) -58.4156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003065 0.000134 0.005284 2 6 0 -0.001174 0.000006 1.514155 3 6 0 1.201498 -0.000073 2.234253 4 6 0 1.217083 -0.000304 3.619116 5 6 0 0.016912 -0.000441 4.341351 6 6 0 -1.190926 -0.000346 3.644279 7 6 0 -1.183689 -0.000124 2.247051 8 1 0 -2.134707 -0.000047 1.724972 9 1 0 -2.137218 -0.000435 4.166056 10 8 0 0.136848 -0.000636 5.701082 11 6 0 -1.058314 -0.001026 6.482492 12 6 0 -0.768443 -0.001411 7.996887 13 8 0 0.415762 -0.002411 8.398295 14 8 0 -1.816409 -0.000880 8.694609 15 1 0 -1.658088 0.884224 6.249730 16 1 0 -1.657876 -0.886275 6.249216 17 1 0 2.154279 -0.000361 4.163095 18 1 0 2.145174 0.000045 1.698523 19 1 0 -1.020847 0.001264 -0.387749 20 1 0 0.510744 0.878902 -0.394647 21 1 0 0.508803 -0.879711 -0.394791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508872 0.000000 3 C 2.533629 1.401770 0.000000 4 C 3.814255 2.432079 1.384950 0.000000 5 C 4.336113 2.827254 2.417251 1.400726 0.000000 6 C 3.827963 2.439865 2.777024 2.408140 1.394554 7 C 2.533652 1.391215 2.385221 2.765189 2.414029 8 H 2.738837 2.143924 3.374853 3.849971 3.387463 9 H 4.676177 3.405182 3.857316 3.398600 2.161251 10 O 5.697516 4.189202 3.626621 2.345526 1.365010 11 C 6.562605 5.079559 4.811890 3.657370 2.395954 12 C 8.028171 6.527980 6.090043 4.806995 3.738948 13 O 8.403455 6.896755 6.213919 4.845892 4.076503 14 O 8.876519 7.406349 7.130495 5.912927 4.723550 15 H 6.520263 5.094397 5.008320 3.996140 2.688898 16 H 6.520031 5.094208 5.008123 3.995968 2.688785 17 H 4.684178 3.415093 2.151331 1.083629 2.144788 18 H 2.735322 2.154251 1.085142 2.133080 3.393235 19 H 1.091035 2.158002 3.437108 4.589477 4.841624 20 H 1.093699 2.162878 2.856721 4.169198 4.842189 21 H 1.093708 2.162881 2.857528 4.169708 4.842119 6 7 8 9 10 6 C 0.000000 7 C 1.397247 0.000000 8 H 2.138800 1.084898 0.000000 9 H 1.080611 2.142848 2.441085 0.000000 10 O 2.448146 3.697857 4.579238 2.743663 0.000000 11 C 2.841309 4.237296 4.877769 2.555369 1.427941 12 C 4.373064 5.764811 6.419004 4.068024 2.467848 13 O 5.018178 6.355788 7.144098 4.942627 2.711596 14 O 5.088915 6.478529 6.976902 4.539902 3.574411 15 H 2.790892 4.126568 4.634926 2.313847 2.075040 16 H 2.790807 4.126432 4.634820 2.313879 2.075052 17 H 3.385198 3.848800 4.933544 4.291499 2.536815 18 H 3.862063 3.373754 4.279963 4.942429 4.478153 19 H 4.035614 2.639827 2.388362 4.688648 6.197913 20 H 4.470088 3.259196 3.501963 5.346489 6.170195 21 H 4.469503 3.258456 3.500765 5.345641 6.170154 11 12 13 14 15 11 C 0.000000 12 C 1.541888 0.000000 13 O 2.417272 1.250389 0.000000 14 O 2.338411 1.258987 2.251753 0.000000 15 H 1.094338 2.151366 3.115013 2.604977 0.000000 16 H 1.094330 2.151379 3.114439 2.605572 1.770499 17 H 3.962368 4.820816 4.578139 6.025030 4.435164 18 H 5.757491 6.939637 6.919380 8.039861 5.996672 19 H 6.870343 8.388434 8.902720 9.117134 6.726204 20 H 7.108535 8.533998 8.837509 9.423600 6.989393 21 H 7.108092 8.533642 8.837232 9.423171 7.208090 16 17 18 19 20 16 H 0.000000 17 H 4.435005 0.000000 18 H 5.996462 2.464590 0.000000 19 H 6.726279 5.549019 3.791598 0.000000 20 H 7.208306 4.924158 2.797340 1.765238 0.000000 21 H 6.988374 4.924955 2.798865 1.765219 1.758614 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.566530 -0.307014 0.000240 2 6 0 3.070016 -0.114292 0.000021 3 6 0 2.507818 1.169800 -0.000234 4 6 0 1.136048 1.360420 -0.000323 5 6 0 0.267813 0.261238 -0.000182 6 6 0 0.806516 -1.025067 0.000052 7 6 0 2.193439 -1.194613 0.000150 8 1 0 2.591038 -2.204027 0.000326 9 1 0 0.169241 -1.897764 0.000155 10 8 0 -1.065828 0.552193 -0.000317 11 6 0 -1.992129 -0.534536 0.000062 12 6 0 -3.457699 -0.055450 0.000059 13 8 0 -3.706102 1.170016 0.000800 14 8 0 -4.282366 -1.006750 -0.000485 15 1 0 -1.836912 -1.159083 -0.885050 16 1 0 -1.836746 -1.158639 0.885449 17 1 0 0.714976 2.358894 -0.000523 18 1 0 3.158604 2.038137 -0.000362 19 1 0 4.827675 -1.366334 -0.000657 20 1 0 5.028422 0.151936 -0.878508 21 1 0 5.027950 0.150289 0.880105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5351926 0.3763508 0.3415829 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15077 -19.06156 -19.05904 -10.25192 -10.23292 Alpha occ. eigenvalues -- -10.21455 -10.17682 -10.17306 -10.17288 -10.17126 Alpha occ. eigenvalues -- -10.17074 -10.16336 -1.06589 -1.02117 -0.93556 Alpha occ. eigenvalues -- -0.85958 -0.77568 -0.75239 -0.71918 -0.66947 Alpha occ. eigenvalues -- -0.61664 -0.58392 -0.53576 -0.51411 -0.47691 Alpha occ. eigenvalues -- -0.47324 -0.46712 -0.44205 -0.43050 -0.42351 Alpha occ. eigenvalues -- -0.42058 -0.40269 -0.39478 -0.39011 -0.36287 Alpha occ. eigenvalues -- -0.35930 -0.35771 -0.32999 -0.31520 -0.26009 Alpha occ. eigenvalues -- -0.25327 -0.24316 -0.23635 -0.22120 Alpha virt. eigenvalues -- -0.01853 -0.00246 0.00574 0.01628 0.02373 Alpha virt. eigenvalues -- 0.03328 0.03896 0.03982 0.04568 0.05411 Alpha virt. eigenvalues -- 0.05905 0.06139 0.06697 0.07815 0.07826 Alpha virt. eigenvalues -- 0.08481 0.08601 0.09224 0.11407 0.11550 Alpha virt. eigenvalues -- 0.11898 0.12255 0.13553 0.13796 0.14079 Alpha virt. eigenvalues -- 0.14272 0.15063 0.16316 0.16672 0.16831 Alpha virt. eigenvalues -- 0.17637 0.18462 0.18520 0.19343 0.19942 Alpha virt. eigenvalues -- 0.21072 0.21265 0.21617 0.21792 0.21918 Alpha virt. eigenvalues -- 0.22121 0.22751 0.23399 0.23729 0.24321 Alpha virt. eigenvalues -- 0.24625 0.25436 0.25996 0.26720 0.27447 Alpha virt. eigenvalues -- 0.27803 0.27831 0.28813 0.29502 0.30236 Alpha virt. eigenvalues -- 0.30458 0.31089 0.31759 0.32392 0.33529 Alpha virt. eigenvalues -- 0.34478 0.35193 0.36309 0.37013 0.38834 Alpha virt. eigenvalues -- 0.39859 0.41403 0.41413 0.43916 0.45739 Alpha virt. eigenvalues -- 0.47279 0.47903 0.48629 0.50885 0.51074 Alpha virt. eigenvalues -- 0.51791 0.52499 0.52995 0.53249 0.54368 Alpha virt. eigenvalues -- 0.55133 0.55421 0.56193 0.58426 0.59041 Alpha virt. eigenvalues -- 0.59869 0.60361 0.60450 0.62018 0.62746 Alpha virt. eigenvalues -- 0.63639 0.64268 0.64483 0.67538 0.67770 Alpha virt. eigenvalues -- 0.68113 0.68522 0.68974 0.69389 0.71421 Alpha virt. eigenvalues -- 0.71455 0.71699 0.74133 0.74547 0.75040 Alpha virt. eigenvalues -- 0.76867 0.77304 0.78639 0.79302 0.81231 Alpha virt. eigenvalues -- 0.82360 0.83192 0.83427 0.85596 0.86190 Alpha virt. eigenvalues -- 0.86513 0.87535 0.89664 0.90543 0.91407 Alpha virt. eigenvalues -- 0.92427 0.95143 0.96263 0.99486 1.00183 Alpha virt. eigenvalues -- 1.02203 1.03390 1.05379 1.06668 1.06905 Alpha virt. eigenvalues -- 1.07561 1.08061 1.08291 1.12832 1.13782 Alpha virt. eigenvalues -- 1.15467 1.17368 1.18025 1.19454 1.19535 Alpha virt. eigenvalues -- 1.19998 1.21806 1.23782 1.23929 1.24298 Alpha virt. eigenvalues -- 1.26097 1.27976 1.29176 1.29674 1.31473 Alpha virt. eigenvalues -- 1.32563 1.34660 1.34748 1.35670 1.37338 Alpha virt. eigenvalues -- 1.39808 1.41716 1.43068 1.45181 1.47024 Alpha virt. eigenvalues -- 1.52304 1.52628 1.53572 1.56574 1.57263 Alpha virt. eigenvalues -- 1.59079 1.61789 1.61954 1.63866 1.65331 Alpha virt. eigenvalues -- 1.67661 1.68147 1.69947 1.70906 1.74270 Alpha virt. eigenvalues -- 1.75076 1.77635 1.79606 1.79692 1.80858 Alpha virt. eigenvalues -- 1.81609 1.83691 1.86717 1.88385 1.94556 Alpha virt. eigenvalues -- 1.95871 1.99759 2.00561 2.03499 2.06325 Alpha virt. eigenvalues -- 2.12603 2.13396 2.18071 2.20809 2.21197 Alpha virt. eigenvalues -- 2.23582 2.27119 2.30005 2.31532 2.35461 Alpha virt. eigenvalues -- 2.35588 2.37092 2.38449 2.43789 2.46154 Alpha virt. eigenvalues -- 2.46526 2.49583 2.52097 2.53247 2.58381 Alpha virt. eigenvalues -- 2.63152 2.64415 2.65605 2.65950 2.68778 Alpha virt. eigenvalues -- 2.73926 2.75185 2.75557 2.75671 2.77257 Alpha virt. eigenvalues -- 2.78147 2.80948 2.84591 2.86054 2.87518 Alpha virt. eigenvalues -- 2.88653 2.90259 2.93789 2.97804 2.98894 Alpha virt. eigenvalues -- 3.04926 3.07760 3.10060 3.11464 3.12740 Alpha virt. eigenvalues -- 3.13579 3.16315 3.18852 3.22689 3.22803 Alpha virt. eigenvalues -- 3.26263 3.30770 3.31733 3.32884 3.34275 Alpha virt. eigenvalues -- 3.35400 3.36983 3.36996 3.40442 3.40620 Alpha virt. eigenvalues -- 3.40860 3.42427 3.44999 3.46360 3.48010 Alpha virt. eigenvalues -- 3.48053 3.49404 3.51630 3.52689 3.54336 Alpha virt. eigenvalues -- 3.56084 3.59659 3.60217 3.62020 3.62389 Alpha virt. eigenvalues -- 3.63530 3.63913 3.65814 3.70882 3.72434 Alpha virt. eigenvalues -- 3.73476 3.75134 3.78976 3.79464 3.82066 Alpha virt. eigenvalues -- 3.83758 3.85112 3.90265 3.94418 3.95922 Alpha virt. eigenvalues -- 3.97817 4.02479 4.06491 4.09649 4.10876 Alpha virt. eigenvalues -- 4.15577 4.19850 4.20591 4.21936 4.32034 Alpha virt. eigenvalues -- 4.35667 4.49082 4.55578 4.68208 4.82418 Alpha virt. eigenvalues -- 4.88029 5.04591 5.07121 5.09946 5.22058 Alpha virt. eigenvalues -- 5.27306 5.28867 5.50875 5.75665 6.00108 Alpha virt. eigenvalues -- 6.13193 6.80226 6.85131 6.90357 6.91268 Alpha virt. eigenvalues -- 6.99283 7.03692 7.06628 7.09497 7.17114 Alpha virt. eigenvalues -- 7.17637 7.26758 7.27754 7.36601 7.47490 Alpha virt. eigenvalues -- 7.56930 23.69022 23.94607 23.99123 24.02495 Alpha virt. eigenvalues -- 24.06936 24.10734 24.14830 24.20623 24.23095 Alpha virt. eigenvalues -- 49.99552 50.05708 50.07768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.496321 -0.088449 -0.162303 0.117141 -0.114085 0.030604 2 C -0.088449 5.626692 0.109431 0.500326 -0.694265 -0.292118 3 C -0.162303 0.109431 6.656057 -0.758137 0.184392 -0.102373 4 C 0.117141 0.500326 -0.758137 10.453701 -0.257792 -2.512586 5 C -0.114085 -0.694265 0.184392 -0.257792 7.428595 -0.063419 6 C 0.030604 -0.292118 -0.102373 -2.512586 -0.063419 7.304226 7 C -0.090000 0.691631 -0.115336 -0.854651 -0.668391 1.213198 8 H -0.006755 -0.082182 0.029157 -0.016336 0.018569 0.001295 9 H 0.005017 0.023024 -0.012808 0.020770 -0.094039 0.436452 10 O 0.004182 -0.005259 -0.041655 -0.661718 0.430030 0.199990 11 C -0.020009 -0.103957 0.190340 -0.405558 -0.220702 0.086119 12 C -0.003490 -0.022943 0.039822 0.045445 -0.073013 -0.115826 13 O -0.000101 -0.002123 0.002617 -0.057866 -0.030182 0.046767 14 O -0.000012 0.000528 -0.001108 0.005687 0.036602 0.000566 15 H -0.000342 -0.001840 0.001305 -0.029920 -0.078451 0.057293 16 H -0.000342 -0.001851 0.001311 -0.029864 -0.078294 0.057132 17 H 0.003242 0.030728 -0.097840 0.493215 -0.100936 0.017267 18 H 0.001864 -0.058317 0.410042 -0.039605 0.002009 0.002259 19 H 0.457672 -0.111621 0.023920 0.004334 0.000503 0.001037 20 H 0.396042 -0.000995 -0.041764 -0.005341 -0.000941 0.003061 21 H 0.395902 -0.000702 -0.042003 -0.005347 -0.000958 0.003069 7 8 9 10 11 12 1 C -0.090000 -0.006755 0.005017 0.004182 -0.020009 -0.003490 2 C 0.691631 -0.082182 0.023024 -0.005259 -0.103957 -0.022943 3 C -0.115336 0.029157 -0.012808 -0.041655 0.190340 0.039822 4 C -0.854651 -0.016336 0.020770 -0.661718 -0.405558 0.045445 5 C -0.668391 0.018569 -0.094039 0.430030 -0.220702 -0.073013 6 C 1.213198 0.001295 0.436452 0.199990 0.086119 -0.115826 7 C 5.655833 0.388760 -0.012178 0.014315 0.059865 0.007156 8 H 0.388760 0.570943 -0.005971 -0.000383 0.001832 -0.000054 9 H -0.012178 -0.005971 0.553310 -0.006828 -0.013621 -0.004484 10 O 0.014315 -0.000383 -0.006828 8.532403 0.211187 -0.165256 11 C 0.059865 0.001832 -0.013621 0.211187 5.393527 0.145661 12 C 0.007156 -0.000054 -0.004484 -0.165256 0.145661 4.951227 13 O 0.005816 0.000001 -0.000017 0.014698 -0.029213 0.402261 14 O -0.001743 0.000002 0.000262 0.004326 0.013892 0.217580 15 H 0.016185 0.000053 -0.001441 -0.037277 0.426219 -0.008813 16 H 0.016159 0.000053 -0.001440 -0.037251 0.426008 -0.008632 17 H 0.001861 0.000096 -0.000353 0.006518 -0.002561 -0.002890 18 H 0.017918 -0.000430 0.000100 -0.000662 -0.000125 0.000086 19 H -0.006475 0.004883 -0.000066 -0.000005 -0.000181 -0.000007 20 H 0.010335 0.000106 0.000016 -0.000005 -0.000024 -0.000000 21 H 0.010398 0.000108 0.000016 -0.000005 -0.000025 -0.000000 13 14 15 16 17 18 1 C -0.000101 -0.000012 -0.000342 -0.000342 0.003242 0.001864 2 C -0.002123 0.000528 -0.001840 -0.001851 0.030728 -0.058317 3 C 0.002617 -0.001108 0.001305 0.001311 -0.097840 0.410042 4 C -0.057866 0.005687 -0.029920 -0.029864 0.493215 -0.039605 5 C -0.030182 0.036602 -0.078451 -0.078294 -0.100936 0.002009 6 C 0.046767 0.000566 0.057293 0.057132 0.017267 0.002259 7 C 0.005816 -0.001743 0.016185 0.016159 0.001861 0.017918 8 H 0.000001 0.000002 0.000053 0.000053 0.000096 -0.000430 9 H -0.000017 0.000262 -0.001441 -0.001440 -0.000353 0.000100 10 O 0.014698 0.004326 -0.037277 -0.037251 0.006518 -0.000662 11 C -0.029213 0.013892 0.426219 0.426008 -0.002561 -0.000125 12 C 0.402261 0.217580 -0.008813 -0.008632 -0.002890 0.000086 13 O 8.459547 -0.075693 -0.000801 -0.000825 -0.000136 0.000002 14 O -0.075693 8.531254 0.003296 0.003303 0.000000 0.000000 15 H -0.000801 0.003296 0.575333 -0.052519 0.000109 -0.000001 16 H -0.000825 0.003303 -0.052519 0.575304 0.000109 -0.000001 17 H -0.000136 0.000000 0.000109 0.000109 0.555014 -0.006596 18 H 0.000002 0.000000 -0.000001 -0.000001 -0.006596 0.569385 19 H 0.000000 0.000000 0.000000 0.000000 0.000019 -0.000097 20 H 0.000000 0.000000 0.000001 -0.000000 -0.000010 0.001524 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000010 0.001520 19 20 21 1 C 0.457672 0.396042 0.395902 2 C -0.111621 -0.000995 -0.000702 3 C 0.023920 -0.041764 -0.042003 4 C 0.004334 -0.005341 -0.005347 5 C 0.000503 -0.000941 -0.000958 6 C 0.001037 0.003061 0.003069 7 C -0.006475 0.010335 0.010398 8 H 0.004883 0.000106 0.000108 9 H -0.000066 0.000016 0.000016 10 O -0.000005 -0.000005 -0.000005 11 C -0.000181 -0.000024 -0.000025 12 C -0.000007 -0.000000 -0.000000 13 O 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 15 H 0.000000 0.000001 -0.000000 16 H 0.000000 -0.000000 0.000001 17 H 0.000019 -0.000010 -0.000010 18 H -0.000097 0.001524 0.001520 19 H 0.552555 -0.025076 -0.025087 20 H -0.025076 0.564923 -0.038973 21 H -0.025087 -0.038973 0.564926 Mulliken charges: 1 1 C -0.422098 2 C 0.484262 3 C -0.273066 4 C -0.005901 5 C 0.374770 6 C -0.374014 7 C -0.360657 8 H 0.096254 9 H 0.114279 10 O -0.461344 11 C -0.158675 12 C 0.596170 13 O -0.734751 14 O -0.738743 15 H 0.131611 16 H 0.131641 17 H 0.103154 18 H 0.099123 19 H 0.123693 20 H 0.137122 21 H 0.137170 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024113 2 C 0.484262 3 C -0.173943 4 C 0.097253 5 C 0.374770 6 C -0.259736 7 C -0.264403 10 O -0.461344 11 C 0.104576 12 C 0.596170 13 O -0.734751 14 O -0.738743 Electronic spatial extent (au): = 3096.9609 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 19.9126 Y= -2.1684 Z= -0.0000 Tot= 20.0303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.0326 YY= -77.8302 ZZ= -74.9395 XY= 2.8528 XZ= 0.0020 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4318 YY= 23.7706 ZZ= 26.6613 XY= 2.8528 XZ= 0.0020 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 383.2487 YYY= -0.8616 ZZZ= 0.0033 XYY= 41.2037 XXY= 6.4864 XXZ= -0.0004 XZZ= -10.9421 YZZ= -0.1048 YYZ= -0.0042 XYZ= 0.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5187.6626 YYYY= -462.5036 ZZZZ= -98.4853 XXXY= -59.6193 XXXZ= 0.0004 YYYX= 1.2180 YYYZ= -0.0151 ZZZX= 0.0112 ZZZY= -0.0001 XXYY= -814.8809 XXZZ= -632.7911 YYZZ= -103.4438 XXYZ= -0.0952 YYXZ= -0.0025 ZZXY= 2.8102 N-N= 6.381404422253D+02 E-N=-2.632156141283D+03 KE= 5.720719128912D+02 B after Tr= 0.001429 0.000120 0.000360 Rot= 1.000000 -0.000004 0.000166 -0.000079 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 C,10,B10,5,A9,4,D8,0 C,11,B11,10,A10,5,D9,0 O,12,B12,11,A11,10,D10,0 O,12,B13,11,A12,10,D11,0 H,11,B14,12,A13,13,D12,0 H,11,B15,12,A14,13,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,7,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.50887196 B2=1.4017702 B3=1.38495046 B4=1.40072611 B5=1.39455389 B6=1.39724692 B7=1.0848976 B8=1.0806109 B9=1.36501049 B10=1.42794075 B11=1.54188775 B12=1.25038855 B13=1.25898684 B14=1.09433761 B15=1.09432979 B16=1.08362857 B17=1.08514152 B18=1.09103488 B19=1.09369874 B20=1.09370764 A1=120.98283886 A2=121.5558048 A3=120.39377657 A4=118.9711945 A5=119.69350416 A6=118.46867494 A7=121.13784254 A8=115.99777229 A9=118.13632054 A10=112.34116702 A11=119.56093326 A12=112.81919363 A13=108.18835346 A14=108.18978521 A15=120.77704997 A16=119.50513407 A17=111.18664571 A18=111.41667483 A19=111.41634594 D1=-179.99449656 D2=-0.00114782 D3=0.00019925 D4=0.00030944 D5=-179.99961723 D6=-179.99928356 D7=-179.99857173 D8=-179.98888759 D9=179.99185635 D10=-0.05561536 D11=179.95671657 D12=-121.68045154 D13=121.57210453 D14=-179.99985858 D15=-179.99870768 D16=-179.93908343 D17=-59.66109494 D18=59.7861441 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C9H9O3(1-)\ESSELMAN\16- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) t emperature=373\\C9H9O3(-1) 2-(p-tolyloxy)acetate C1 (water, 100)\\-1,1 \C,-0.0030646626,0.000133883,0.0052839789\C,-0.0011736059,0.0000061056 ,1.5141547454\C,1.2014975965,-0.0000732965,2.234253114\C,1.2170827174, -0.0003041428,3.6191158588\C,0.0169117717,-0.0004414293,4.3413508141\C ,-1.1909259065,-0.0003462549,3.6442793049\C,-1.1836892163,-0.000123732 ,2.2470511401\H,-2.1347074471,-0.0000466854,1.7249715291\H,-2.13721840 01,-0.0004351216,4.1660555191\O,0.1368480536,-0.0006360394,5.701081994 5\C,-1.0583141967,-0.0010260202,6.4824921439\C,-0.7684434261,-0.001411 0802,7.9968872733\O,0.4157620645,-0.0024113445,8.3982946587\O,-1.81640 9265,-0.0008799151,8.694608686\H,-1.658088332,0.8842240811,6.249730373 7\H,-1.6578764335,-0.8862745117,6.2492156697\H,2.154279231,-0.00036085 19,4.1630952449\H,2.1451738225,0.0000445284,1.698522513\H,-1.020847168 9,0.0012643369,-0.3877485794\H,0.5107438117,0.8789015443,-0.3946474875 \H,0.508803091,-0.8797112803,-0.3947913889\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-574.3905218\RMSD=6.744e-09\RMSF=5.034e-05\Dipole=0.144644 3,0.001802,-7.8792056\Quadrupole=17.3225175,19.8219872,-37.1445047,0.0 040515,4.8685745,0.0145082\PG=C01 [X(C9H9O3)]\\@ The archive entry for this job was punched. REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 1 hours 12 minutes 25.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:48:29 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=373000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" ------------------------------------------------ C9H9O3(-1) 2-(p-tolyloxy)acetate C1 (water, 100) ------------------------------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0030646626,0.000133883,0.0052839789 C,0,-0.0011736059,0.0000061056,1.5141547454 C,0,1.2014975965,-0.0000732965,2.234253114 C,0,1.2170827174,-0.0003041428,3.6191158588 C,0,0.0169117717,-0.0004414293,4.3413508141 C,0,-1.1909259065,-0.0003462549,3.6442793049 C,0,-1.1836892163,-0.000123732,2.2470511401 H,0,-2.1347074471,-0.0000466854,1.7249715291 H,0,-2.1372184001,-0.0004351216,4.1660555191 O,0,0.1368480536,-0.0006360394,5.7010819945 C,0,-1.0583141967,-0.0010260202,6.4824921439 C,0,-0.7684434261,-0.0014110802,7.9968872733 O,0,0.4157620645,-0.0024113445,8.3982946587 O,0,-1.816409265,-0.0008799151,8.694608686 H,0,-1.658088332,0.8842240811,6.2497303737 H,0,-1.6578764335,-0.8862745117,6.2492156697 H,0,2.154279231,-0.0003608519,4.1630952449 H,0,2.1451738225,0.0000445284,1.698522513 H,0,-1.0208471689,0.0012643369,-0.3877485794 H,0,0.5107438117,0.8789015443,-0.3946474875 H,0,0.508803091,-0.8797112803,-0.3947913889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.385 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4007 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0836 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3946 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.365 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3972 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5419 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0943 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0943 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.2504 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.259 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 111.1866 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 111.4167 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 111.4163 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 107.7995 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 107.7972 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.0222 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.9828 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.7179 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.2993 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5558 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 119.5051 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.3938 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 120.777 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 118.8292 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.9712 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 115.9978 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 125.031 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.6935 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.1378 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.1687 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.0864 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.4449 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.4687 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 118.1363 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 112.3412 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 110.0056 calculate D2E/DX2 analytically ! ! A28 A(10,11,16) 110.0071 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 108.1884 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 108.1898 calculate D2E/DX2 analytically ! ! A31 A(15,11,16) 107.9848 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 119.5609 calculate D2E/DX2 analytically ! ! A33 A(11,12,14) 112.8192 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 127.6199 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) -179.9391 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,7) 0.0651 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -59.6611 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) 120.3431 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,3) 59.7861 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,7) -120.2097 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9945 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 0.0053 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0015 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,18) -179.9987 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.995 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.0053 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.001 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.9987 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,17) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,5) 179.9991 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,17) 0.0004 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.9986 calculate D2E/DX2 analytically ! ! D21 D(17,4,5,6) 179.9989 calculate D2E/DX2 analytically ! ! D22 D(17,4,5,10) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.9993 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.999 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.0006 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -179.9889 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) 0.0124 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,2) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -179.9996 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,2) 179.9997 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,10,11,12) 179.9919 calculate D2E/DX2 analytically ! ! D34 D(5,10,11,15) -59.4262 calculate D2E/DX2 analytically ! ! D35 D(5,10,11,16) 59.407 calculate D2E/DX2 analytically ! ! D36 D(10,11,12,13) -0.0556 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,14) 179.9567 calculate D2E/DX2 analytically ! ! D38 D(15,11,12,13) -121.6805 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,14) 58.3319 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,13) 121.5721 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,14) -58.4156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003065 0.000134 0.005284 2 6 0 -0.001174 0.000006 1.514155 3 6 0 1.201498 -0.000073 2.234253 4 6 0 1.217083 -0.000304 3.619116 5 6 0 0.016912 -0.000441 4.341351 6 6 0 -1.190926 -0.000346 3.644279 7 6 0 -1.183689 -0.000124 2.247051 8 1 0 -2.134707 -0.000047 1.724972 9 1 0 -2.137218 -0.000435 4.166056 10 8 0 0.136848 -0.000636 5.701082 11 6 0 -1.058314 -0.001026 6.482492 12 6 0 -0.768443 -0.001411 7.996887 13 8 0 0.415762 -0.002411 8.398295 14 8 0 -1.816409 -0.000880 8.694609 15 1 0 -1.658088 0.884224 6.249730 16 1 0 -1.657876 -0.886275 6.249216 17 1 0 2.154279 -0.000361 4.163095 18 1 0 2.145174 0.000045 1.698523 19 1 0 -1.020847 0.001264 -0.387749 20 1 0 0.510744 0.878902 -0.394647 21 1 0 0.508803 -0.879711 -0.394791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508872 0.000000 3 C 2.533629 1.401770 0.000000 4 C 3.814255 2.432079 1.384950 0.000000 5 C 4.336113 2.827254 2.417251 1.400726 0.000000 6 C 3.827963 2.439865 2.777024 2.408140 1.394554 7 C 2.533652 1.391215 2.385221 2.765189 2.414029 8 H 2.738837 2.143924 3.374853 3.849971 3.387463 9 H 4.676177 3.405182 3.857316 3.398600 2.161251 10 O 5.697516 4.189202 3.626621 2.345526 1.365010 11 C 6.562605 5.079559 4.811890 3.657370 2.395954 12 C 8.028171 6.527980 6.090043 4.806995 3.738948 13 O 8.403455 6.896755 6.213919 4.845892 4.076503 14 O 8.876519 7.406349 7.130495 5.912927 4.723550 15 H 6.520263 5.094397 5.008320 3.996140 2.688898 16 H 6.520031 5.094208 5.008123 3.995968 2.688785 17 H 4.684178 3.415093 2.151331 1.083629 2.144788 18 H 2.735322 2.154251 1.085142 2.133080 3.393235 19 H 1.091035 2.158002 3.437108 4.589477 4.841624 20 H 1.093699 2.162878 2.856721 4.169198 4.842189 21 H 1.093708 2.162881 2.857528 4.169708 4.842119 6 7 8 9 10 6 C 0.000000 7 C 1.397247 0.000000 8 H 2.138800 1.084898 0.000000 9 H 1.080611 2.142848 2.441085 0.000000 10 O 2.448146 3.697857 4.579238 2.743663 0.000000 11 C 2.841309 4.237296 4.877769 2.555369 1.427941 12 C 4.373064 5.764811 6.419004 4.068024 2.467848 13 O 5.018178 6.355788 7.144098 4.942627 2.711596 14 O 5.088915 6.478529 6.976902 4.539902 3.574411 15 H 2.790892 4.126568 4.634926 2.313847 2.075040 16 H 2.790807 4.126432 4.634820 2.313879 2.075052 17 H 3.385198 3.848800 4.933544 4.291499 2.536815 18 H 3.862063 3.373754 4.279963 4.942429 4.478153 19 H 4.035614 2.639827 2.388362 4.688648 6.197913 20 H 4.470088 3.259196 3.501963 5.346489 6.170195 21 H 4.469503 3.258456 3.500765 5.345641 6.170154 11 12 13 14 15 11 C 0.000000 12 C 1.541888 0.000000 13 O 2.417272 1.250389 0.000000 14 O 2.338411 1.258987 2.251753 0.000000 15 H 1.094338 2.151366 3.115013 2.604977 0.000000 16 H 1.094330 2.151379 3.114439 2.605572 1.770499 17 H 3.962368 4.820816 4.578139 6.025030 4.435164 18 H 5.757491 6.939637 6.919380 8.039861 5.996672 19 H 6.870343 8.388434 8.902720 9.117134 6.726204 20 H 7.108535 8.533998 8.837509 9.423600 6.989393 21 H 7.108092 8.533642 8.837232 9.423171 7.208090 16 17 18 19 20 16 H 0.000000 17 H 4.435005 0.000000 18 H 5.996462 2.464590 0.000000 19 H 6.726279 5.549019 3.791598 0.000000 20 H 7.208306 4.924158 2.797340 1.765238 0.000000 21 H 6.988374 4.924955 2.798865 1.765219 1.758614 21 21 H 0.000000 Stoichiometry C9H9O3(1-) Framework group C1[X(C9H9O3)] Deg. of freedom 57 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 4.566530 -0.307014 0.000240 2 6 0 3.070016 -0.114292 0.000021 3 6 0 2.507818 1.169800 -0.000234 4 6 0 1.136048 1.360420 -0.000323 5 6 0 0.267813 0.261238 -0.000182 6 6 0 0.806516 -1.025067 0.000052 7 6 0 2.193439 -1.194613 0.000150 8 1 0 2.591038 -2.204027 0.000326 9 1 0 0.169241 -1.897764 0.000155 10 8 0 -1.065828 0.552193 -0.000317 11 6 0 -1.992129 -0.534536 0.000062 12 6 0 -3.457699 -0.055450 0.000059 13 8 0 -3.706102 1.170016 0.000800 14 8 0 -4.282366 -1.006750 -0.000485 15 1 0 -1.836912 -1.159083 -0.885050 16 1 0 -1.836746 -1.158639 0.885449 17 1 0 0.714976 2.358894 -0.000523 18 1 0 3.158604 2.038137 -0.000362 19 1 0 4.827675 -1.366334 -0.000657 20 1 0 5.028422 0.151936 -0.878508 21 1 0 5.027950 0.150289 0.880105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5351926 0.3763508 0.3415829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 402 symmetry adapted cartesian basis functions of A symmetry. There are 378 symmetry adapted basis functions of A symmetry. 378 basis functions, 576 primitive gaussians, 402 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.1404422253 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 21. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 378 RedAO= T EigKep= 1.91D-06 NBF= 378 NBsUse= 377 1.00D-06 EigRej= 9.47D-07 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385132/Gau-118297.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 9915372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1743 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 541 353. Error on total polarization charges = 0.02291 SCF Done: E(RB3LYP) = -574.390521803 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 378 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 377 NOA= 44 NOB= 44 NVA= 333 NVB= 333 **** Warning!!: The largest alpha MO coefficient is 0.15199485D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2598273209. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.22D-14 1.52D-09 XBig12= 1.62D+02 7.71D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.22D-14 1.52D-09 XBig12= 4.13D+01 1.66D+00. 63 vectors produced by pass 2 Test12= 2.22D-14 1.52D-09 XBig12= 7.41D-01 1.18D-01. 63 vectors produced by pass 3 Test12= 2.22D-14 1.52D-09 XBig12= 3.70D-03 7.48D-03. 63 vectors produced by pass 4 Test12= 2.22D-14 1.52D-09 XBig12= 1.29D-05 3.89D-04. 60 vectors produced by pass 5 Test12= 2.22D-14 1.52D-09 XBig12= 2.83D-08 1.97D-05. 28 vectors produced by pass 6 Test12= 2.22D-14 1.52D-09 XBig12= 4.32D-11 5.88D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.52D-09 XBig12= 6.98D-14 4.15D-08. 1 vectors produced by pass 8 Test12= 2.22D-14 1.52D-09 XBig12= 1.27D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 407 with 66 vectors. Isotropic polarizability for W= 0.000000 167.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15077 -19.06156 -19.05904 -10.25192 -10.23292 Alpha occ. eigenvalues -- -10.21455 -10.17682 -10.17306 -10.17288 -10.17126 Alpha occ. eigenvalues -- -10.17074 -10.16336 -1.06589 -1.02117 -0.93556 Alpha occ. eigenvalues -- -0.85958 -0.77568 -0.75239 -0.71918 -0.66947 Alpha occ. eigenvalues -- -0.61664 -0.58392 -0.53576 -0.51411 -0.47691 Alpha occ. eigenvalues -- -0.47324 -0.46712 -0.44205 -0.43050 -0.42351 Alpha occ. eigenvalues -- -0.42058 -0.40269 -0.39478 -0.39011 -0.36287 Alpha occ. eigenvalues -- -0.35930 -0.35771 -0.32999 -0.31520 -0.26009 Alpha occ. eigenvalues -- -0.25327 -0.24316 -0.23635 -0.22120 Alpha virt. eigenvalues -- -0.01853 -0.00246 0.00574 0.01628 0.02373 Alpha virt. eigenvalues -- 0.03328 0.03896 0.03982 0.04568 0.05411 Alpha virt. eigenvalues -- 0.05905 0.06139 0.06697 0.07815 0.07826 Alpha virt. eigenvalues -- 0.08481 0.08601 0.09224 0.11407 0.11550 Alpha virt. eigenvalues -- 0.11898 0.12255 0.13553 0.13796 0.14079 Alpha virt. eigenvalues -- 0.14272 0.15063 0.16316 0.16672 0.16831 Alpha virt. eigenvalues -- 0.17637 0.18462 0.18520 0.19343 0.19942 Alpha virt. eigenvalues -- 0.21072 0.21265 0.21617 0.21792 0.21918 Alpha virt. eigenvalues -- 0.22121 0.22751 0.23399 0.23729 0.24321 Alpha virt. eigenvalues -- 0.24625 0.25436 0.25996 0.26720 0.27447 Alpha virt. eigenvalues -- 0.27803 0.27831 0.28813 0.29502 0.30236 Alpha virt. eigenvalues -- 0.30458 0.31089 0.31759 0.32392 0.33529 Alpha virt. eigenvalues -- 0.34478 0.35193 0.36309 0.37013 0.38834 Alpha virt. eigenvalues -- 0.39859 0.41403 0.41413 0.43916 0.45739 Alpha virt. eigenvalues -- 0.47279 0.47903 0.48629 0.50885 0.51074 Alpha virt. eigenvalues -- 0.51791 0.52499 0.52995 0.53249 0.54368 Alpha virt. eigenvalues -- 0.55133 0.55421 0.56193 0.58426 0.59041 Alpha virt. eigenvalues -- 0.59869 0.60361 0.60450 0.62018 0.62746 Alpha virt. eigenvalues -- 0.63639 0.64268 0.64483 0.67538 0.67770 Alpha virt. eigenvalues -- 0.68113 0.68522 0.68974 0.69389 0.71421 Alpha virt. eigenvalues -- 0.71455 0.71699 0.74133 0.74547 0.75040 Alpha virt. eigenvalues -- 0.76867 0.77304 0.78639 0.79302 0.81231 Alpha virt. eigenvalues -- 0.82360 0.83192 0.83427 0.85596 0.86190 Alpha virt. eigenvalues -- 0.86513 0.87535 0.89664 0.90543 0.91407 Alpha virt. eigenvalues -- 0.92427 0.95143 0.96263 0.99486 1.00183 Alpha virt. eigenvalues -- 1.02203 1.03390 1.05379 1.06668 1.06905 Alpha virt. eigenvalues -- 1.07561 1.08061 1.08291 1.12832 1.13782 Alpha virt. eigenvalues -- 1.15467 1.17368 1.18025 1.19454 1.19535 Alpha virt. eigenvalues -- 1.19998 1.21806 1.23782 1.23929 1.24298 Alpha virt. eigenvalues -- 1.26097 1.27976 1.29176 1.29674 1.31473 Alpha virt. eigenvalues -- 1.32563 1.34660 1.34748 1.35670 1.37338 Alpha virt. eigenvalues -- 1.39808 1.41716 1.43068 1.45181 1.47024 Alpha virt. eigenvalues -- 1.52304 1.52628 1.53572 1.56574 1.57263 Alpha virt. eigenvalues -- 1.59079 1.61789 1.61954 1.63866 1.65331 Alpha virt. eigenvalues -- 1.67661 1.68147 1.69947 1.70906 1.74270 Alpha virt. eigenvalues -- 1.75076 1.77635 1.79606 1.79692 1.80858 Alpha virt. eigenvalues -- 1.81609 1.83691 1.86717 1.88385 1.94556 Alpha virt. eigenvalues -- 1.95871 1.99759 2.00561 2.03499 2.06325 Alpha virt. eigenvalues -- 2.12603 2.13396 2.18071 2.20809 2.21197 Alpha virt. eigenvalues -- 2.23582 2.27119 2.30005 2.31532 2.35461 Alpha virt. eigenvalues -- 2.35588 2.37092 2.38449 2.43789 2.46154 Alpha virt. eigenvalues -- 2.46526 2.49583 2.52097 2.53247 2.58381 Alpha virt. eigenvalues -- 2.63152 2.64415 2.65605 2.65950 2.68778 Alpha virt. eigenvalues -- 2.73926 2.75185 2.75557 2.75671 2.77257 Alpha virt. eigenvalues -- 2.78147 2.80948 2.84591 2.86054 2.87518 Alpha virt. eigenvalues -- 2.88653 2.90259 2.93789 2.97804 2.98894 Alpha virt. eigenvalues -- 3.04926 3.07760 3.10060 3.11464 3.12740 Alpha virt. eigenvalues -- 3.13579 3.16315 3.18852 3.22689 3.22803 Alpha virt. eigenvalues -- 3.26263 3.30770 3.31733 3.32884 3.34275 Alpha virt. eigenvalues -- 3.35400 3.36983 3.36996 3.40442 3.40620 Alpha virt. eigenvalues -- 3.40860 3.42427 3.44999 3.46360 3.48010 Alpha virt. eigenvalues -- 3.48053 3.49404 3.51630 3.52689 3.54336 Alpha virt. eigenvalues -- 3.56084 3.59659 3.60217 3.62020 3.62389 Alpha virt. eigenvalues -- 3.63530 3.63913 3.65814 3.70882 3.72434 Alpha virt. eigenvalues -- 3.73476 3.75134 3.78976 3.79464 3.82066 Alpha virt. eigenvalues -- 3.83758 3.85112 3.90265 3.94418 3.95922 Alpha virt. eigenvalues -- 3.97817 4.02479 4.06491 4.09649 4.10876 Alpha virt. eigenvalues -- 4.15577 4.19850 4.20591 4.21936 4.32034 Alpha virt. eigenvalues -- 4.35667 4.49082 4.55578 4.68208 4.82418 Alpha virt. eigenvalues -- 4.88029 5.04591 5.07121 5.09946 5.22058 Alpha virt. eigenvalues -- 5.27306 5.28867 5.50875 5.75665 6.00108 Alpha virt. eigenvalues -- 6.13193 6.80226 6.85131 6.90357 6.91268 Alpha virt. eigenvalues -- 6.99283 7.03692 7.06628 7.09497 7.17114 Alpha virt. eigenvalues -- 7.17637 7.26758 7.27754 7.36601 7.47490 Alpha virt. eigenvalues -- 7.56930 23.69022 23.94607 23.99123 24.02495 Alpha virt. eigenvalues -- 24.06936 24.10734 24.14830 24.20623 24.23095 Alpha virt. eigenvalues -- 49.99552 50.05708 50.07768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.496321 -0.088448 -0.162303 0.117141 -0.114085 0.030604 2 C -0.088448 5.626690 0.109432 0.500326 -0.694265 -0.292118 3 C -0.162303 0.109432 6.656056 -0.758137 0.184392 -0.102373 4 C 0.117141 0.500326 -0.758137 10.453701 -0.257792 -2.512585 5 C -0.114085 -0.694265 0.184392 -0.257792 7.428596 -0.063419 6 C 0.030604 -0.292118 -0.102373 -2.512585 -0.063419 7.304226 7 C -0.090000 0.691631 -0.115336 -0.854651 -0.668391 1.213198 8 H -0.006755 -0.082183 0.029157 -0.016336 0.018569 0.001295 9 H 0.005017 0.023024 -0.012808 0.020770 -0.094039 0.436452 10 O 0.004182 -0.005259 -0.041656 -0.661718 0.430030 0.199990 11 C -0.020009 -0.103957 0.190340 -0.405557 -0.220702 0.086119 12 C -0.003490 -0.022943 0.039822 0.045445 -0.073013 -0.115826 13 O -0.000101 -0.002123 0.002617 -0.057866 -0.030182 0.046767 14 O -0.000012 0.000528 -0.001108 0.005687 0.036602 0.000566 15 H -0.000342 -0.001840 0.001305 -0.029920 -0.078451 0.057293 16 H -0.000342 -0.001851 0.001311 -0.029864 -0.078294 0.057132 17 H 0.003242 0.030728 -0.097840 0.493215 -0.100936 0.017267 18 H 0.001864 -0.058317 0.410043 -0.039605 0.002009 0.002259 19 H 0.457672 -0.111621 0.023920 0.004334 0.000503 0.001037 20 H 0.396042 -0.000995 -0.041764 -0.005341 -0.000941 0.003061 21 H 0.395902 -0.000702 -0.042003 -0.005347 -0.000958 0.003069 7 8 9 10 11 12 1 C -0.090000 -0.006755 0.005017 0.004182 -0.020009 -0.003490 2 C 0.691631 -0.082183 0.023024 -0.005259 -0.103957 -0.022943 3 C -0.115336 0.029157 -0.012808 -0.041656 0.190340 0.039822 4 C -0.854651 -0.016336 0.020770 -0.661718 -0.405557 0.045445 5 C -0.668391 0.018569 -0.094039 0.430030 -0.220702 -0.073013 6 C 1.213198 0.001295 0.436452 0.199990 0.086119 -0.115826 7 C 5.655832 0.388760 -0.012178 0.014315 0.059865 0.007156 8 H 0.388760 0.570943 -0.005971 -0.000383 0.001832 -0.000054 9 H -0.012178 -0.005971 0.553310 -0.006828 -0.013621 -0.004484 10 O 0.014315 -0.000383 -0.006828 8.532403 0.211187 -0.165256 11 C 0.059865 0.001832 -0.013621 0.211187 5.393528 0.145661 12 C 0.007156 -0.000054 -0.004484 -0.165256 0.145661 4.951227 13 O 0.005816 0.000001 -0.000017 0.014698 -0.029213 0.402261 14 O -0.001743 0.000002 0.000262 0.004326 0.013892 0.217580 15 H 0.016185 0.000053 -0.001441 -0.037277 0.426219 -0.008813 16 H 0.016159 0.000053 -0.001440 -0.037251 0.426008 -0.008632 17 H 0.001861 0.000096 -0.000353 0.006518 -0.002561 -0.002890 18 H 0.017918 -0.000430 0.000100 -0.000662 -0.000125 0.000086 19 H -0.006475 0.004883 -0.000066 -0.000005 -0.000181 -0.000007 20 H 0.010335 0.000106 0.000016 -0.000005 -0.000024 -0.000000 21 H 0.010398 0.000108 0.000016 -0.000005 -0.000025 -0.000000 13 14 15 16 17 18 1 C -0.000101 -0.000012 -0.000342 -0.000342 0.003242 0.001864 2 C -0.002123 0.000528 -0.001840 -0.001851 0.030728 -0.058317 3 C 0.002617 -0.001108 0.001305 0.001311 -0.097840 0.410043 4 C -0.057866 0.005687 -0.029920 -0.029864 0.493215 -0.039605 5 C -0.030182 0.036602 -0.078451 -0.078294 -0.100936 0.002009 6 C 0.046767 0.000566 0.057293 0.057132 0.017267 0.002259 7 C 0.005816 -0.001743 0.016185 0.016159 0.001861 0.017918 8 H 0.000001 0.000002 0.000053 0.000053 0.000096 -0.000430 9 H -0.000017 0.000262 -0.001441 -0.001440 -0.000353 0.000100 10 O 0.014698 0.004326 -0.037277 -0.037251 0.006518 -0.000662 11 C -0.029213 0.013892 0.426219 0.426008 -0.002561 -0.000125 12 C 0.402261 0.217580 -0.008813 -0.008632 -0.002890 0.000086 13 O 8.459547 -0.075693 -0.000801 -0.000825 -0.000136 0.000002 14 O -0.075693 8.531254 0.003296 0.003303 0.000000 0.000000 15 H -0.000801 0.003296 0.575333 -0.052519 0.000109 -0.000001 16 H -0.000825 0.003303 -0.052519 0.575304 0.000109 -0.000001 17 H -0.000136 0.000000 0.000109 0.000109 0.555014 -0.006596 18 H 0.000002 0.000000 -0.000001 -0.000001 -0.006596 0.569385 19 H 0.000000 0.000000 0.000000 0.000000 0.000019 -0.000097 20 H 0.000000 0.000000 0.000001 -0.000000 -0.000010 0.001524 21 H 0.000000 0.000000 -0.000000 0.000001 -0.000010 0.001520 19 20 21 1 C 0.457672 0.396042 0.395902 2 C -0.111621 -0.000995 -0.000702 3 C 0.023920 -0.041764 -0.042003 4 C 0.004334 -0.005341 -0.005347 5 C 0.000503 -0.000941 -0.000958 6 C 0.001037 0.003061 0.003069 7 C -0.006475 0.010335 0.010398 8 H 0.004883 0.000106 0.000108 9 H -0.000066 0.000016 0.000016 10 O -0.000005 -0.000005 -0.000005 11 C -0.000181 -0.000024 -0.000025 12 C -0.000007 -0.000000 -0.000000 13 O 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 15 H 0.000000 0.000001 -0.000000 16 H 0.000000 -0.000000 0.000001 17 H 0.000019 -0.000010 -0.000010 18 H -0.000097 0.001524 0.001520 19 H 0.552556 -0.025076 -0.025087 20 H -0.025076 0.564924 -0.038973 21 H -0.025087 -0.038973 0.564927 Mulliken charges: 1 1 C -0.422097 2 C 0.484263 3 C -0.273066 4 C -0.005902 5 C 0.374769 6 C -0.374015 7 C -0.360656 8 H 0.096254 9 H 0.114279 10 O -0.461344 11 C -0.158676 12 C 0.596170 13 O -0.734751 14 O -0.738743 15 H 0.131611 16 H 0.131641 17 H 0.103154 18 H 0.099123 19 H 0.123693 20 H 0.137122 21 H 0.137170 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024113 2 C 0.484263 3 C -0.173942 4 C 0.097253 5 C 0.374769 6 C -0.259736 7 C -0.264402 10 O -0.461344 11 C 0.104576 12 C 0.596170 13 O -0.734751 14 O -0.738743 APT charges: 1 1 C 0.113820 2 C -0.048208 3 C 0.035431 4 C -0.194793 5 C 0.816749 6 C -0.229919 7 C 0.028978 8 H 0.029350 9 H 0.076221 10 O -1.227504 11 C 0.587446 12 C 1.691146 13 O -1.247906 14 O -1.308122 15 H -0.052721 16 H -0.052705 17 H 0.054999 18 H 0.031996 19 H -0.022938 20 H -0.040634 21 H -0.040688 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009561 2 C -0.048208 3 C 0.067427 4 C -0.139794 5 C 0.816749 6 C -0.153697 7 C 0.058328 10 O -1.227504 11 C 0.482020 12 C 1.691146 13 O -1.247906 14 O -1.308122 Electronic spatial extent (au): = 3096.9609 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 19.9126 Y= -2.1684 Z= -0.0000 Tot= 20.0303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.0326 YY= -77.8302 ZZ= -74.9395 XY= 2.8528 XZ= 0.0020 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4318 YY= 23.7706 ZZ= 26.6612 XY= 2.8528 XZ= 0.0020 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 383.2488 YYY= -0.8616 ZZZ= 0.0033 XYY= 41.2037 XXY= 6.4864 XXZ= -0.0004 XZZ= -10.9421 YZZ= -0.1048 YYZ= -0.0042 XYZ= 0.0191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5187.6626 YYYY= -462.5035 ZZZZ= -98.4853 XXXY= -59.6193 XXXZ= 0.0004 YYYX= 1.2181 YYYZ= -0.0151 ZZZX= 0.0112 ZZZY= -0.0001 XXYY= -814.8810 XXZZ= -632.7912 YYZZ= -103.4438 XXYZ= -0.0952 YYXZ= -0.0025 ZZXY= 2.8102 N-N= 6.381404422253D+02 E-N=-2.632156144980D+03 KE= 5.720719121231D+02 Exact polarizability: 217.664 2.354 179.711 0.008 0.002 106.317 Approx polarizability: 222.606 2.558 212.164 0.010 0.002 120.310 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -3.0200 0.0005 0.0007 0.0010 12.3709 14.7785 Low frequencies --- 35.6376 42.5154 43.0096 Diagonal vibrational polarizability: 37.9682746 26.4158627 120.4104624 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 -- 35.6124 42.3795 42.9716 Red. masses -- 1.4186 7.6898 2.4135 Frc consts -- 0.0011 0.0081 0.0026 IR Inten -- 0.5719 1.4837 3.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 0.00 0.00 0.16 0.00 0.00 0.10 2 6 -0.00 -0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.06 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.15 -0.00 0.00 0.10 4 6 0.00 0.00 0.03 -0.00 -0.00 -0.23 -0.00 -0.00 0.02 5 6 -0.00 0.00 0.05 0.00 -0.00 -0.11 -0.00 -0.00 -0.09 6 6 -0.00 0.00 0.06 0.00 -0.00 0.06 0.00 -0.00 -0.14 7 6 -0.00 -0.00 0.03 0.00 0.00 0.14 0.00 -0.00 -0.06 8 1 -0.00 -0.00 0.04 0.00 0.00 0.29 0.00 -0.00 -0.09 9 1 -0.00 0.00 0.09 0.00 -0.00 0.13 0.00 -0.00 -0.22 10 8 0.00 0.00 0.07 0.00 -0.00 -0.17 0.00 -0.00 -0.14 11 6 0.00 0.00 0.03 -0.00 -0.00 -0.10 -0.00 -0.00 -0.08 12 6 0.00 -0.00 -0.03 -0.00 0.00 0.06 -0.00 0.00 0.04 13 8 -0.00 -0.00 -0.01 0.00 -0.00 0.50 0.00 0.00 0.01 14 8 0.00 -0.00 -0.09 -0.00 0.00 -0.24 -0.00 0.00 0.17 15 1 0.04 0.01 0.02 -0.07 0.00 -0.11 -0.07 0.01 -0.10 16 1 -0.04 -0.01 0.02 0.07 -0.00 -0.11 0.07 -0.01 -0.10 17 1 0.00 0.00 0.04 -0.00 -0.00 -0.37 -0.00 -0.00 0.07 18 1 0.00 -0.00 -0.01 -0.00 0.00 -0.23 -0.00 0.00 0.20 19 1 -0.00 -0.00 0.42 0.00 0.00 0.34 0.00 -0.00 0.59 20 1 -0.11 -0.46 -0.40 0.05 -0.14 0.11 -0.03 -0.43 -0.14 21 1 0.11 0.46 -0.40 -0.05 0.14 0.11 0.03 0.43 -0.14 4 5 6 A A A Frequencies -- 105.2482 133.6799 156.5007 Red. masses -- 6.4108 2.6671 3.6662 Frc consts -- 0.0418 0.0281 0.0529 IR Inten -- 4.9351 16.8147 1.3946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.24 -0.00 -0.00 0.00 0.11 -0.00 0.00 0.21 2 6 0.02 0.07 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.07 3 6 -0.09 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.16 4 6 -0.10 -0.11 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.12 5 6 -0.01 -0.18 0.00 0.00 -0.00 -0.06 -0.00 -0.00 0.02 6 6 0.09 -0.14 0.00 0.00 -0.00 -0.12 0.00 -0.00 -0.08 7 6 0.12 -0.01 0.00 0.00 -0.00 -0.12 0.00 -0.00 -0.11 8 1 0.21 0.03 -0.00 -0.00 -0.00 -0.14 0.00 -0.00 -0.10 9 1 0.16 -0.19 0.00 -0.00 -0.00 -0.15 0.00 -0.00 -0.06 10 8 -0.01 -0.23 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.30 11 6 -0.08 -0.16 0.00 0.00 0.00 0.30 -0.00 -0.00 -0.08 12 6 -0.01 0.07 -0.00 0.00 0.00 0.03 0.00 0.00 -0.00 13 8 0.22 0.12 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 14 8 -0.19 0.23 -0.00 0.00 -0.00 -0.11 -0.00 0.00 0.03 15 1 -0.14 -0.18 -0.00 0.04 -0.29 0.52 0.04 0.29 -0.28 16 1 -0.14 -0.18 0.00 -0.04 0.30 0.52 -0.04 -0.29 -0.28 17 1 -0.20 -0.15 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.13 18 1 -0.17 0.08 0.00 0.00 -0.00 0.05 -0.00 0.00 -0.20 19 1 0.17 0.27 -0.00 0.00 -0.00 0.22 0.00 0.00 0.44 20 1 -0.01 0.30 -0.00 0.08 -0.07 0.11 0.17 -0.14 0.22 21 1 -0.01 0.30 -0.00 -0.08 0.07 0.11 -0.17 0.14 0.22 7 8 9 A A A Frequencies -- 226.0779 296.1279 333.2117 Red. masses -- 7.8797 4.2312 4.2019 Frc consts -- 0.2373 0.2186 0.2749 IR Inten -- 7.8526 2.4061 4.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.11 -0.00 -0.07 0.25 -0.00 0.00 0.00 -0.11 2 6 -0.17 0.03 0.00 -0.10 -0.11 0.00 0.00 0.00 0.30 3 6 -0.11 0.06 0.00 -0.08 -0.11 0.00 -0.00 -0.00 0.14 4 6 -0.10 0.11 -0.00 -0.04 -0.09 0.00 0.00 -0.00 -0.22 5 6 -0.08 0.10 -0.00 -0.01 -0.08 0.00 -0.00 -0.00 -0.18 6 6 -0.15 0.08 0.00 -0.08 -0.12 0.00 0.00 -0.00 -0.19 7 6 -0.18 0.05 0.00 -0.07 -0.14 0.00 -0.00 0.00 0.12 8 1 -0.19 0.04 0.00 -0.06 -0.14 0.00 -0.00 0.00 0.11 9 1 -0.18 0.11 0.00 -0.11 -0.10 -0.00 0.00 -0.00 -0.28 10 8 -0.06 -0.00 -0.00 0.04 0.08 -0.00 -0.00 0.00 0.17 11 6 0.15 -0.14 0.00 0.06 0.12 -0.00 -0.00 -0.00 0.04 12 6 0.24 -0.10 0.00 0.10 0.07 0.00 -0.00 -0.00 0.02 13 8 0.46 -0.05 0.00 -0.02 0.05 0.00 0.00 0.00 -0.01 14 8 0.10 0.02 -0.00 0.23 -0.03 0.00 -0.00 0.00 -0.01 15 1 0.21 -0.12 -0.00 0.06 0.12 0.00 0.01 0.10 -0.03 16 1 0.21 -0.12 0.00 0.06 0.12 -0.00 -0.01 -0.10 -0.03 17 1 -0.10 0.11 -0.00 -0.06 -0.10 0.00 0.00 -0.00 -0.36 18 1 -0.07 0.03 0.00 -0.05 -0.14 0.00 -0.00 0.00 0.15 19 1 -0.33 -0.14 0.00 0.27 0.33 -0.00 -0.00 0.00 -0.36 20 1 -0.15 -0.17 -0.00 -0.22 0.41 0.00 -0.32 0.11 -0.22 21 1 -0.15 -0.17 0.00 -0.22 0.41 -0.00 0.32 -0.11 -0.22 10 11 12 A A A Frequencies -- 376.3736 427.9647 511.8156 Red. masses -- 3.8893 2.9884 6.1311 Frc consts -- 0.3246 0.3225 0.9463 IR Inten -- 2.6421 0.0491 0.1590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.15 0.00 0.00 0.00 0.00 0.28 -0.05 0.00 2 6 -0.04 0.16 -0.00 0.00 -0.00 -0.02 0.18 0.04 -0.00 3 6 -0.10 0.15 0.00 -0.00 0.00 0.21 -0.08 -0.05 0.00 4 6 -0.12 -0.06 -0.00 0.00 -0.00 -0.21 -0.13 -0.22 0.00 5 6 0.01 -0.14 0.00 -0.00 0.00 0.00 -0.23 -0.09 -0.00 6 6 0.06 -0.12 0.00 -0.00 0.00 0.22 -0.05 -0.05 0.00 7 6 0.06 0.09 -0.00 0.00 -0.00 -0.21 0.05 0.11 0.00 8 1 0.22 0.15 -0.00 0.00 -0.00 -0.46 0.01 0.10 0.00 9 1 0.13 -0.18 0.00 -0.00 0.00 0.47 0.16 -0.21 0.00 10 8 0.06 -0.08 0.00 -0.00 0.00 -0.00 -0.19 0.25 -0.00 11 6 0.00 0.04 -0.00 0.00 0.00 -0.01 -0.05 0.15 -0.00 12 6 0.05 0.11 0.00 -0.00 -0.00 -0.01 0.01 -0.05 -0.00 13 8 -0.10 0.08 0.00 0.00 -0.00 0.00 0.15 -0.02 0.00 14 8 0.20 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.06 -0.00 15 1 -0.07 0.02 0.00 0.02 -0.00 -0.00 0.07 0.18 0.00 16 1 -0.07 0.02 -0.00 -0.02 0.01 -0.00 0.07 0.18 -0.00 17 1 -0.29 -0.13 -0.00 0.00 -0.00 -0.41 -0.12 -0.22 0.00 18 1 -0.19 0.22 0.00 -0.00 0.00 0.47 -0.30 0.11 0.00 19 1 -0.43 -0.24 0.00 0.00 0.00 0.03 0.17 -0.08 0.00 20 1 0.06 -0.31 -0.00 0.03 -0.01 0.02 0.32 -0.10 -0.00 21 1 0.06 -0.31 0.00 -0.03 0.01 0.02 0.32 -0.10 0.00 13 14 15 A A A Frequencies -- 521.3100 526.1405 616.7271 Red. masses -- 2.3287 6.3750 2.6721 Frc consts -- 0.3729 1.0398 0.5988 IR Inten -- 33.2362 6.1420 13.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.20 -0.01 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.19 0.10 -0.08 -0.00 0.00 0.00 -0.01 3 6 -0.00 -0.00 -0.08 -0.01 -0.11 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.04 0.08 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.25 -0.13 0.13 -0.00 -0.00 -0.00 0.01 6 6 -0.00 0.00 -0.00 -0.03 0.20 0.00 -0.00 -0.00 0.02 7 6 -0.00 0.00 -0.10 -0.04 0.02 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.49 -0.24 -0.05 0.00 0.00 0.00 -0.05 9 1 0.00 0.00 -0.39 -0.07 0.22 0.00 0.00 -0.00 -0.06 10 8 -0.00 -0.00 -0.06 -0.18 -0.24 0.00 0.00 0.00 -0.06 11 6 -0.00 -0.00 -0.01 -0.15 -0.19 0.00 0.00 -0.00 0.07 12 6 0.00 0.00 -0.01 0.06 0.14 0.00 0.00 -0.00 0.33 13 8 0.00 0.00 0.00 -0.05 0.14 -0.00 -0.00 -0.00 -0.11 14 8 0.00 -0.00 0.00 0.28 -0.02 -0.00 -0.00 0.00 -0.11 15 1 -0.01 -0.05 0.02 -0.30 -0.21 -0.01 -0.42 0.40 -0.29 16 1 0.01 0.05 0.02 -0.30 -0.21 0.01 0.42 -0.40 -0.29 17 1 0.00 -0.00 -0.42 0.16 0.16 0.00 -0.00 -0.00 -0.03 18 1 -0.00 -0.00 -0.49 -0.01 -0.11 0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 -0.05 0.28 0.01 0.00 -0.00 -0.00 0.01 20 1 -0.16 0.01 -0.07 0.16 0.03 0.00 0.01 -0.00 0.00 21 1 0.16 -0.01 -0.07 0.16 0.03 -0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 654.3557 685.7658 723.3582 Red. masses -- 6.7629 6.2740 2.8613 Frc consts -- 1.7061 1.7384 0.8821 IR Inten -- 3.1234 42.9140 2.0763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.00 0.17 -0.01 0.00 0.00 -0.00 -0.04 2 6 0.01 0.10 -0.00 0.04 0.00 0.00 0.00 -0.00 -0.21 3 6 0.33 0.16 -0.00 -0.07 -0.02 -0.00 -0.00 0.00 0.16 4 6 0.27 -0.21 0.00 -0.08 -0.05 0.00 -0.00 -0.00 -0.11 5 6 -0.02 -0.10 0.00 -0.05 -0.01 -0.00 -0.00 0.00 0.22 6 6 -0.30 -0.13 0.00 -0.14 0.00 0.00 0.00 -0.00 -0.11 7 6 -0.25 0.24 -0.00 -0.12 0.08 -0.00 -0.00 0.00 0.15 8 1 -0.17 0.27 -0.00 -0.20 0.05 -0.00 -0.00 0.00 0.23 9 1 -0.20 -0.20 0.00 -0.08 -0.03 0.00 0.00 -0.00 -0.55 10 8 -0.00 -0.06 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.02 11 6 -0.08 -0.06 -0.00 0.34 -0.14 -0.00 0.00 -0.00 -0.00 12 6 -0.02 0.02 -0.00 0.20 -0.02 -0.00 0.00 -0.00 -0.01 13 8 0.02 0.03 0.00 -0.25 -0.12 0.00 -0.00 -0.00 0.00 14 8 0.04 -0.03 0.00 -0.06 0.28 0.00 -0.00 0.00 0.00 15 1 -0.12 -0.06 -0.00 0.43 -0.13 -0.00 -0.01 -0.02 0.01 16 1 -0.12 -0.06 0.00 0.42 -0.12 0.00 0.01 0.02 0.01 17 1 0.19 -0.24 0.00 -0.11 -0.07 0.00 0.00 -0.00 -0.54 18 1 0.27 0.21 -0.00 -0.17 0.05 -0.00 -0.00 0.00 0.22 19 1 0.09 0.08 -0.00 0.17 -0.01 -0.00 0.00 -0.00 0.10 20 1 -0.05 0.11 0.01 0.17 -0.01 -0.00 0.24 -0.03 0.08 21 1 -0.05 0.11 -0.01 0.17 -0.01 0.00 -0.24 0.03 0.08 19 20 21 A A A Frequencies -- 771.0084 819.7193 834.7646 Red. masses -- 5.2101 1.3229 1.5665 Frc consts -- 1.8248 0.5237 0.6431 IR Inten -- 55.4718 26.8997 73.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.02 2 6 -0.03 -0.01 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.04 3 6 -0.12 0.10 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.09 4 6 -0.12 0.19 -0.00 0.00 0.00 0.03 0.00 -0.00 -0.13 5 6 0.12 -0.01 0.00 -0.00 0.00 0.07 -0.00 0.00 0.14 6 6 -0.18 -0.09 -0.00 0.00 -0.00 -0.12 0.00 0.00 -0.04 7 6 -0.16 -0.06 0.00 0.00 -0.00 -0.08 0.00 0.00 -0.02 8 1 -0.20 -0.08 0.00 -0.00 0.00 0.55 0.00 0.00 0.18 9 1 -0.38 0.06 -0.00 -0.00 0.00 0.73 0.00 0.00 0.09 10 8 0.23 -0.10 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.03 11 6 -0.02 0.12 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 12 6 -0.11 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 13 8 0.08 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 8 -0.05 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 -0.10 0.09 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 16 1 -0.10 0.09 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 17 1 -0.33 0.10 0.00 0.00 -0.00 -0.31 0.00 0.00 0.67 18 1 -0.09 0.09 0.00 0.00 -0.00 -0.17 -0.00 0.00 0.65 19 1 0.31 -0.03 -0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.08 20 1 0.31 -0.04 -0.00 -0.06 0.01 -0.02 -0.14 0.02 -0.05 21 1 0.31 -0.04 0.00 0.06 -0.01 -0.02 0.14 -0.02 -0.05 22 23 24 A A A Frequencies -- 856.7818 923.9191 944.0494 Red. masses -- 6.9006 5.3188 1.3231 Frc consts -- 2.9845 2.6750 0.6948 IR Inten -- 39.4738 21.2939 0.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 0.03 2 6 0.07 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 3 6 -0.14 -0.28 0.00 0.00 0.03 -0.00 -0.00 -0.00 -0.04 4 6 -0.02 -0.25 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 5 6 -0.00 0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.03 6 6 0.05 0.29 -0.00 -0.01 -0.06 0.00 -0.00 0.00 0.10 7 6 -0.08 0.31 -0.00 0.02 -0.05 0.00 0.00 -0.00 -0.11 8 1 -0.34 0.22 -0.00 0.08 -0.03 0.00 0.00 0.00 0.68 9 1 0.16 0.23 -0.00 0.06 -0.11 -0.00 0.00 -0.00 -0.53 10 8 0.25 -0.12 0.00 -0.05 0.11 0.00 0.00 0.00 0.01 11 6 0.09 0.10 0.00 0.25 -0.27 -0.00 -0.00 -0.00 0.01 12 6 -0.12 0.01 0.00 -0.23 0.09 -0.00 0.00 0.00 -0.01 13 8 0.04 0.07 0.00 -0.00 0.29 0.00 0.00 -0.00 0.00 14 8 -0.06 -0.11 -0.00 -0.04 -0.19 -0.00 0.00 0.00 0.00 15 1 0.06 0.07 0.01 0.53 -0.18 -0.02 -0.02 0.01 -0.00 16 1 0.06 0.07 -0.01 0.53 -0.18 0.02 0.02 -0.01 -0.00 17 1 0.14 -0.19 0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.30 18 1 -0.33 -0.15 -0.00 0.00 0.03 0.00 -0.00 0.00 0.28 19 1 -0.13 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.08 20 1 -0.13 0.03 -0.00 0.03 -0.02 -0.00 -0.15 0.00 -0.05 21 1 -0.13 0.03 0.00 0.03 -0.02 0.00 0.15 -0.01 -0.05 25 26 27 A A A Frequencies -- 972.0365 1003.8541 1029.4624 Red. masses -- 1.3433 1.4727 2.1881 Frc consts -- 0.7478 0.8744 1.3663 IR Inten -- 0.1844 19.8610 0.3160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.01 -0.14 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.12 0.02 0.09 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 0.10 -0.03 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 6 6 0.00 -0.00 -0.04 0.04 0.04 0.00 -0.00 -0.00 0.01 7 6 -0.00 0.00 0.06 0.01 0.03 -0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.36 -0.01 0.02 -0.00 0.00 0.00 0.02 9 1 -0.00 0.00 0.22 0.10 -0.00 -0.00 0.00 -0.01 -0.06 10 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.05 11 6 -0.00 -0.00 -0.00 0.03 0.03 -0.00 0.00 0.00 -0.22 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.23 13 8 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 14 8 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.04 15 1 0.01 -0.00 0.00 0.04 0.02 0.01 0.25 -0.57 0.24 16 1 -0.01 0.00 0.00 0.04 0.02 -0.01 -0.25 0.57 0.24 17 1 0.00 -0.00 -0.56 -0.21 -0.07 -0.00 0.01 0.01 0.00 18 1 -0.00 0.00 0.69 -0.02 0.13 0.00 0.00 -0.00 0.00 19 1 -0.00 0.00 -0.02 0.70 0.04 -0.00 0.00 0.00 -0.00 20 1 -0.04 0.00 -0.01 -0.32 0.29 0.06 -0.01 0.00 -0.00 21 1 0.04 -0.00 -0.01 -0.32 0.29 -0.06 0.01 0.00 -0.00 28 29 30 A A A Frequencies -- 1029.5531 1051.9548 1064.3340 Red. masses -- 2.5733 6.9135 1.5116 Frc consts -- 1.6071 4.5075 1.0089 IR Inten -- 6.3938 169.6177 5.9568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.07 -0.00 -0.00 0.00 0.15 2 6 0.03 -0.01 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.14 3 6 -0.04 -0.15 0.00 0.13 0.06 -0.00 0.00 0.00 0.04 4 6 -0.01 0.20 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.01 5 6 -0.02 -0.01 0.00 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.04 -0.19 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 7 6 0.01 0.19 0.00 0.03 -0.10 -0.00 0.00 -0.00 0.04 8 1 0.27 0.30 -0.00 -0.03 -0.13 0.00 -0.00 -0.00 -0.19 9 1 0.28 -0.42 0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 10 8 -0.02 -0.02 -0.00 -0.21 -0.33 0.00 -0.00 -0.00 0.00 11 6 0.01 0.02 0.00 0.31 0.39 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 0.00 0.02 0.04 0.00 0.00 0.00 0.00 14 8 -0.00 -0.00 0.00 -0.07 -0.05 -0.00 -0.00 -0.00 0.00 15 1 0.03 0.03 0.00 0.25 0.25 0.05 0.00 0.00 -0.00 16 1 0.04 0.01 -0.01 0.25 0.25 -0.05 -0.00 -0.00 -0.00 17 1 0.34 0.35 -0.00 0.18 0.10 -0.00 0.00 -0.00 0.01 18 1 0.19 -0.32 -0.00 0.23 -0.01 0.00 0.00 0.00 -0.15 19 1 0.15 0.01 -0.00 -0.31 -0.01 0.00 -0.00 0.00 -0.32 20 1 -0.11 0.08 0.01 0.10 -0.11 -0.03 -0.60 -0.01 -0.18 21 1 -0.11 0.08 -0.01 0.10 -0.11 0.03 0.60 0.01 -0.18 31 32 33 A A A Frequencies -- 1137.3400 1197.9670 1223.9616 Red. masses -- 1.2972 1.1868 4.1830 Frc consts -- 0.9886 1.0035 3.6921 IR Inten -- 28.7806 66.9770 42.2589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 -0.16 0.04 -0.00 2 6 0.01 0.03 -0.00 -0.01 0.01 -0.00 0.39 -0.12 0.00 3 6 -0.07 0.01 -0.00 0.02 -0.06 0.00 0.07 0.03 -0.00 4 6 0.06 -0.03 0.00 -0.03 -0.02 0.00 -0.07 0.12 -0.00 5 6 -0.01 0.03 -0.00 0.06 0.01 0.00 -0.11 -0.03 0.00 6 6 -0.08 -0.01 -0.00 -0.05 0.02 -0.00 -0.17 -0.03 -0.00 7 6 0.07 -0.04 0.00 0.04 0.04 0.00 0.12 -0.01 0.00 8 1 0.39 0.09 -0.00 0.50 0.21 -0.00 -0.28 -0.19 0.00 9 1 -0.37 0.20 -0.00 -0.45 0.31 -0.00 -0.28 0.04 -0.00 10 8 0.01 -0.02 0.00 -0.04 -0.00 0.00 0.09 0.01 0.00 11 6 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.03 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 13 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 15 1 -0.02 0.00 -0.00 -0.05 -0.01 -0.00 0.05 0.01 -0.01 16 1 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.05 0.01 0.01 17 1 0.54 0.16 -0.00 -0.43 -0.19 0.00 -0.45 -0.02 0.00 18 1 -0.45 0.29 -0.00 0.30 -0.27 0.00 -0.16 0.23 -0.00 19 1 0.12 -0.00 -0.00 0.02 -0.00 -0.00 -0.37 -0.00 0.00 20 1 -0.06 0.06 0.02 -0.01 0.00 -0.00 -0.21 0.02 -0.03 21 1 -0.06 0.06 -0.02 -0.01 0.00 0.00 -0.21 0.02 0.03 34 35 36 A A A Frequencies -- 1249.2279 1263.2526 1317.7248 Red. masses -- 3.2694 1.0785 6.4391 Frc consts -- 3.0061 1.0140 6.5875 IR Inten -- 549.7149 4.6908 46.3084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.06 0.00 2 6 0.11 0.03 -0.00 -0.00 -0.00 0.00 0.10 0.29 -0.00 3 6 -0.04 -0.07 0.00 -0.00 0.00 -0.00 0.21 -0.15 0.00 4 6 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.21 -0.11 0.00 5 6 0.32 0.01 0.00 0.00 -0.00 0.00 -0.09 0.40 -0.00 6 6 0.06 -0.09 0.00 0.00 0.00 -0.00 0.09 -0.17 0.00 7 6 -0.09 0.05 -0.00 -0.00 0.00 -0.00 -0.16 -0.16 0.00 8 1 -0.49 -0.11 0.00 -0.00 -0.00 -0.00 0.31 0.01 0.00 9 1 -0.17 0.09 -0.00 -0.00 0.00 0.04 0.13 -0.23 0.00 10 8 -0.19 0.01 -0.00 -0.00 0.00 0.04 0.10 -0.03 0.00 11 6 0.07 0.03 -0.00 -0.00 -0.00 -0.03 0.03 0.00 -0.00 12 6 0.04 -0.01 -0.00 0.00 0.00 -0.05 -0.02 0.02 0.00 13 8 -0.00 0.03 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.00 14 8 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 15 1 -0.21 -0.08 0.01 -0.64 -0.28 0.04 -0.24 0.01 -0.05 16 1 -0.21 -0.08 -0.01 0.64 0.28 0.04 -0.24 0.01 0.05 17 1 -0.14 -0.06 -0.00 0.00 0.00 0.00 -0.16 -0.08 -0.00 18 1 -0.53 0.29 -0.00 -0.00 -0.00 0.00 -0.16 0.13 -0.00 19 1 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 0.21 0.01 -0.00 20 1 -0.10 0.06 -0.00 -0.00 -0.00 -0.00 -0.09 0.18 0.10 21 1 -0.10 0.06 0.00 0.00 0.00 -0.00 -0.09 0.18 -0.10 37 38 39 A A A Frequencies -- 1342.6423 1351.1160 1404.3781 Red. masses -- 1.3632 2.0133 3.1885 Frc consts -- 1.4478 2.1655 3.7051 IR Inten -- 3.2714 161.5114 176.4728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 2 6 -0.03 -0.12 0.00 0.01 0.04 -0.00 0.01 0.03 -0.00 3 6 0.01 -0.01 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 4 6 0.07 0.02 0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 5 6 0.02 0.07 -0.00 0.06 0.00 0.00 0.02 0.01 -0.00 6 6 -0.03 0.03 -0.00 0.04 -0.03 0.00 0.02 -0.00 0.00 7 6 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.03 -0.01 -0.00 8 1 0.46 0.19 -0.00 -0.09 -0.02 -0.00 0.05 0.02 -0.00 9 1 0.38 -0.28 0.00 -0.18 0.14 -0.00 -0.08 0.07 -0.00 10 8 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.01 -0.03 0.00 11 6 -0.02 0.01 -0.00 -0.10 0.01 0.00 -0.20 0.03 -0.00 12 6 -0.02 0.00 -0.00 -0.18 0.01 -0.00 0.29 -0.06 -0.00 13 8 0.00 -0.01 -0.00 0.03 -0.08 -0.00 -0.05 0.14 0.00 14 8 0.01 0.01 0.00 0.10 0.09 0.00 -0.11 -0.10 -0.00 15 1 0.07 -0.00 0.02 0.64 0.10 0.06 0.61 -0.00 0.16 16 1 0.07 -0.00 -0.02 0.64 0.10 -0.06 0.61 -0.00 -0.16 17 1 -0.40 -0.18 0.00 -0.01 -0.01 -0.00 -0.02 0.00 -0.00 18 1 -0.41 0.30 -0.00 -0.04 0.00 -0.00 -0.05 0.03 -0.00 19 1 -0.06 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 20 1 0.05 -0.11 -0.05 -0.01 0.04 0.02 -0.01 0.03 0.01 21 1 0.04 -0.11 0.05 -0.01 0.04 -0.02 -0.01 0.03 -0.01 40 41 42 A A A Frequencies -- 1412.1134 1440.0682 1471.7699 Red. masses -- 1.2432 2.3917 1.1098 Frc consts -- 1.4606 2.9223 1.4164 IR Inten -- 0.2103 14.1014 42.5619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.00 -0.01 0.07 -0.00 0.01 -0.01 0.00 2 6 0.02 -0.00 -0.00 0.01 -0.13 0.00 -0.01 0.01 0.00 3 6 -0.00 -0.00 0.00 0.14 0.02 0.00 -0.01 -0.01 0.00 4 6 0.01 0.01 -0.00 -0.15 0.03 -0.00 0.04 0.01 -0.00 5 6 0.01 -0.01 0.00 -0.03 -0.10 0.00 -0.00 0.01 -0.00 6 6 -0.01 -0.00 0.00 0.16 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.01 0.00 -0.14 0.05 -0.00 0.01 0.00 0.00 8 1 -0.04 -0.01 0.00 0.30 0.23 -0.00 -0.06 -0.02 -0.00 9 1 -0.02 0.01 -0.00 -0.29 0.33 -0.00 -0.02 0.00 -0.00 10 8 -0.01 -0.00 -0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.00 -0.07 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 15 1 0.00 0.01 -0.00 -0.04 0.12 -0.11 0.01 0.56 -0.41 16 1 0.00 0.01 0.00 -0.04 0.12 0.11 0.01 0.56 0.41 17 1 -0.03 -0.01 -0.00 0.29 0.23 -0.00 -0.09 -0.05 0.00 18 1 -0.01 0.00 -0.00 -0.17 0.27 -0.00 -0.04 0.01 -0.00 19 1 0.50 0.16 0.00 0.10 0.08 0.00 -0.05 -0.02 -0.00 20 1 0.52 -0.11 0.26 -0.03 -0.28 -0.18 0.02 0.07 0.04 21 1 0.52 -0.11 -0.26 -0.03 -0.29 0.18 0.02 0.07 -0.04 43 44 45 A A A Frequencies -- 1475.9259 1489.6331 1540.1824 Red. masses -- 1.0428 1.1450 2.3906 Frc consts -- 1.3384 1.4969 3.3411 IR Inten -- 9.4687 8.2920 209.3786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.04 0.00 -0.03 0.01 0.00 2 6 -0.00 0.00 -0.02 0.00 0.04 0.00 0.14 -0.03 0.00 3 6 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.07 0.11 -0.00 4 6 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.12 -0.10 0.00 5 6 0.00 0.00 -0.00 0.01 0.05 -0.00 0.17 0.01 0.00 6 6 -0.00 -0.00 -0.00 -0.03 -0.02 0.00 -0.09 0.10 -0.00 7 6 0.00 -0.00 0.00 0.05 0.00 -0.00 -0.08 -0.07 0.00 8 1 -0.00 -0.00 0.00 -0.15 -0.08 0.00 0.39 0.10 0.00 9 1 0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.41 -0.26 0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.01 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.02 0.05 -0.03 0.05 0.13 -0.09 16 1 0.00 0.00 0.00 0.02 0.05 0.03 0.05 0.13 0.09 17 1 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 0.43 0.12 -0.00 18 1 0.00 -0.00 -0.00 0.06 -0.07 0.00 0.40 -0.23 0.00 19 1 -0.00 -0.00 0.71 0.45 0.14 0.00 -0.03 0.01 -0.00 20 1 -0.26 0.41 0.05 -0.20 -0.45 -0.34 -0.02 -0.00 -0.00 21 1 0.26 -0.41 0.05 -0.20 -0.45 0.34 -0.02 -0.00 0.00 46 47 48 A A A Frequencies -- 1595.5446 1608.3572 1646.8185 Red. masses -- 10.1119 6.0315 5.6826 Frc consts -- 15.1671 9.1926 9.0801 IR Inten -- 1125.8252 42.5998 48.2808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.03 0.00 0.00 2 6 0.00 -0.10 0.00 -0.03 -0.31 0.00 -0.24 -0.05 -0.00 3 6 -0.04 0.07 -0.00 -0.12 0.21 -0.00 0.28 -0.09 0.00 4 6 -0.01 -0.06 0.00 -0.04 -0.18 0.00 -0.30 -0.05 -0.00 5 6 0.01 0.09 -0.00 -0.01 0.35 -0.00 0.17 0.03 0.00 6 6 0.04 -0.07 0.00 0.11 -0.24 0.00 -0.22 0.05 -0.00 7 6 0.01 0.06 -0.00 0.08 0.18 -0.00 0.31 0.09 0.00 8 1 -0.08 0.03 -0.00 -0.29 0.04 -0.00 -0.40 -0.18 -0.00 9 1 -0.14 0.05 -0.00 -0.40 0.11 -0.00 0.14 -0.22 0.00 10 8 -0.02 -0.01 -0.00 0.02 -0.04 0.00 -0.01 -0.00 0.00 11 6 -0.01 -0.02 -0.00 -0.02 0.02 0.00 -0.02 -0.01 0.00 12 6 0.13 0.74 0.00 -0.01 -0.14 -0.00 -0.00 0.01 0.00 13 8 0.05 -0.32 -0.00 -0.01 0.06 0.00 0.00 -0.00 -0.00 14 8 -0.16 -0.20 -0.00 0.02 0.03 0.00 0.00 0.00 0.00 15 1 0.24 -0.11 0.11 -0.02 0.01 0.00 0.05 0.05 -0.04 16 1 0.24 -0.11 -0.11 -0.02 0.01 -0.00 0.05 0.05 0.04 17 1 0.08 -0.02 0.00 0.17 -0.11 0.00 0.29 0.20 -0.00 18 1 0.12 -0.05 0.00 0.33 -0.12 0.00 -0.25 0.31 -0.00 19 1 -0.09 -0.01 -0.00 -0.25 -0.04 -0.00 -0.04 -0.01 0.00 20 1 0.04 0.03 0.03 0.12 0.08 0.09 0.09 0.02 0.05 21 1 0.04 0.03 -0.03 0.12 0.08 -0.09 0.09 0.02 -0.05 49 50 51 A A A Frequencies -- 3013.1381 3019.2026 3054.5550 Red. masses -- 1.0548 1.0373 1.1070 Frc consts -- 5.6425 5.5713 6.0852 IR Inten -- 58.0808 58.9640 42.9083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 -0.01 -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 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 9 1 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.02 -0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.10 0.38 0.58 0.00 -0.02 -0.03 -0.11 0.40 0.56 16 1 -0.10 0.38 -0.58 0.00 -0.02 0.03 0.11 -0.40 0.57 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 19 1 0.00 -0.02 -0.00 0.09 -0.41 -0.00 0.00 -0.00 0.00 20 1 0.01 0.01 -0.03 0.25 0.27 -0.52 0.00 0.00 -0.00 21 1 0.01 0.01 0.03 0.25 0.27 0.52 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3062.6806 3095.3616 3153.0685 Red. masses -- 1.1006 1.1002 1.0883 Frc consts -- 6.0826 6.2105 6.3750 IR Inten -- 29.5620 31.4672 23.8726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.00 -0.09 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 -0.05 -0.07 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -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 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.05 0.12 -0.00 9 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.29 0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.56 0.75 -0.00 19 1 -0.00 0.00 -0.02 -0.21 0.88 0.00 0.00 0.00 0.00 20 1 -0.30 -0.31 0.56 0.12 0.11 -0.24 0.00 0.00 -0.01 21 1 0.30 0.31 0.56 0.12 0.11 0.24 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 3156.5113 3178.8261 3207.0407 Red. masses -- 1.0893 1.0930 1.0910 Frc consts -- 6.3949 6.5072 6.6115 IR Inten -- 29.7083 15.4496 9.0374 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 0.01 -0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 4 6 0.00 -0.01 0.00 0.03 -0.08 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 0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.07 0.00 7 6 0.03 -0.08 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 8 1 -0.36 0.91 -0.00 0.02 -0.05 0.00 -0.05 0.13 -0.00 9 1 -0.08 -0.12 0.00 0.01 0.01 -0.00 0.58 0.79 -0.00 10 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 16 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 17 1 -0.03 0.08 -0.00 -0.36 0.87 -0.00 -0.00 0.00 -0.00 18 1 -0.06 -0.08 0.00 0.19 0.25 -0.00 -0.01 -0.01 0.00 19 1 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 373.000 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 165.05517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 510.507177 4795.369959 5283.464572 X 1.000000 0.000777 0.000002 Y -0.000777 1.000000 -0.000024 Z -0.000002 0.000024 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16966 0.01806 0.01639 Rotational constants (GHZ): 3.53519 0.37635 0.34158 Zero-point vibrational energy 423630.4 (Joules/Mol) 101.25009 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.24 60.97 61.83 151.43 192.34 (Kelvin) 225.17 325.28 426.06 479.42 541.52 615.75 736.39 750.05 757.00 887.33 941.47 986.66 1040.75 1109.31 1179.39 1201.04 1232.72 1329.31 1358.28 1398.54 1444.32 1481.17 1481.30 1513.53 1531.34 1636.38 1723.61 1761.01 1797.36 1817.54 1895.91 1931.76 1943.95 2020.59 2031.72 2071.94 2117.55 2123.53 2143.25 2215.98 2295.63 2314.07 2369.40 4335.23 4343.96 4394.82 4406.51 4453.53 4536.56 4541.52 4573.62 4614.22 Zero-point correction= 0.161352 (Hartree/Particle) Thermal correction to Energy= 0.177967 Thermal correction to Enthalpy= 0.179148 Thermal correction to Gibbs Free Energy= 0.108496 Sum of electronic and zero-point Energies= -574.229170 Sum of electronic and thermal Energies= -574.212555 Sum of electronic and thermal Enthalpies= -574.211373 Sum of electronic and thermal Free Energies= -574.282026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.676 49.310 118.861 Electronic 0.000 0.000 0.000 Translational 1.112 2.981 42.324 Rotational 1.112 2.981 31.605 Vibrational 109.452 43.348 44.932 Vibration 1 0.742 1.984 5.934 Vibration 2 0.743 1.983 5.588 Vibration 3 0.743 1.983 5.561 Vibration 4 0.751 1.960 3.792 Vibration 5 0.758 1.944 3.325 Vibration 6 0.764 1.928 3.020 Vibration 7 0.788 1.866 2.321 Vibration 8 0.820 1.785 1.828 Vibration 9 0.841 1.735 1.620 Vibration 10 0.867 1.672 1.412 Vibration 11 0.902 1.591 1.202 Vibration 12 0.968 1.450 0.930 Vibration 13 0.976 1.434 0.903 Vibration 14 0.980 1.426 0.890 Vibration 15 1.062 1.266 0.676 Vibration 16 1.098 1.199 0.603 Vibration 17 1.130 1.144 0.548 Vibration 18 1.169 1.078 0.489 Vibration 19 1.221 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.128793D-39 -39.890107 -91.850365 Total V=0 0.271404D+20 19.433617 44.747556 Vib (Bot) 0.489985D-54 -54.309817 -125.052976 Vib (Bot) 1 0.727399D+01 0.861773 1.984305 Vib (Bot) 2 0.611049D+01 0.786076 1.810008 Vib (Bot) 3 0.602610D+01 0.780036 1.796100 Vib (Bot) 4 0.244637D+01 0.388522 0.894606 Vib (Bot) 5 0.191800D+01 0.282848 0.651283 Vib (Bot) 6 0.163164D+01 0.212625 0.489586 Vib (Bot) 7 0.111117D+01 0.045782 0.105417 Vib (Bot) 8 0.829616D+00 -0.081123 -0.186792 Vib (Bot) 9 0.726946D+00 -0.138498 -0.318903 Vib (Bot) 10 0.631836D+00 -0.199395 -0.459125 Vib (Bot) 11 0.542086D+00 -0.265931 -0.612330 Vib (Bot) 12 0.432744D+00 -0.363769 -0.837609 Vib (Bot) 13 0.422442D+00 -0.374233 -0.861702 Vib (Bot) 14 0.417334D+00 -0.379516 -0.873868 Vib (Bot) 15 0.335469D+00 -0.474347 -1.092225 Vib (Bot) 16 0.307740D+00 -0.511816 -1.178499 Vib (Bot) 17 0.286800D+00 -0.542421 -1.248970 Vib (Bot) 18 0.264019D+00 -0.578365 -1.331734 Vib (Bot) 19 0.238220D+00 -0.623022 -1.434560 Vib (V=0) 0.103254D+06 5.013906 11.544945 Vib (V=0) 1 0.779115D+01 0.891602 2.052989 Vib (V=0) 2 0.663092D+01 0.821574 1.891743 Vib (V=0) 3 0.654681D+01 0.816030 1.878978 Vib (V=0) 4 0.299694D+01 0.476679 1.097593 Vib (V=0) 5 0.248210D+01 0.394819 0.909105 Vib (V=0) 6 0.220653D+01 0.343710 0.791422 Vib (V=0) 7 0.171849D+01 0.235146 0.541444 Vib (V=0) 8 0.146864D+01 0.166915 0.384337 Vib (V=0) 9 0.138230D+01 0.140602 0.323748 Vib (V=0) 10 0.130574D+01 0.115857 0.266770 Vib (V=0) 11 0.123747D+01 0.092534 0.213067 Vib (V=0) 12 0.116126D+01 0.064930 0.149507 Vib (V=0) 13 0.115457D+01 0.062419 0.143725 Vib (V=0) 14 0.115128D+01 0.061182 0.140876 Vib (V=0) 15 0.110211D+01 0.042226 0.097229 Vib (V=0) 16 0.108712D+01 0.036275 0.083527 Vib (V=0) 17 0.107642D+01 0.031980 0.073636 Vib (V=0) 18 0.106543D+01 0.027523 0.063374 Vib (V=0) 19 0.105385D+01 0.022778 0.052449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.145909D+09 8.164083 18.798495 Rotational 0.180147D+07 6.255628 14.404116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021142 0.000000064 0.000001314 2 6 0.000003416 0.000000200 0.000018217 3 6 0.000012032 -0.000000786 0.000008882 4 6 0.000028857 0.000001905 -0.000012409 5 6 -0.000016555 -0.000000402 -0.000029228 6 6 -0.000004922 -0.000000864 0.000017428 7 6 0.000015608 -0.000000334 -0.000008314 8 1 0.000012970 0.000000116 -0.000011905 9 1 -0.000000292 0.000000548 0.000019020 10 8 -0.000068969 -0.000006498 0.000057424 11 6 0.000076758 0.000025462 -0.000178071 12 6 -0.000058029 -0.000023867 0.000255177 13 8 -0.000108702 0.000009078 -0.000053671 14 8 0.000102171 0.000005009 -0.000106001 15 1 -0.000026198 -0.000009718 -0.000006866 16 1 -0.000028758 -0.000000009 -0.000005126 17 1 -0.000012873 -0.000000051 0.000026629 18 1 0.000004004 -0.000000046 0.000008392 19 1 0.000017792 -0.000000025 -0.000006603 20 1 0.000015161 -0.000000295 0.000002758 21 1 0.000015388 0.000000513 0.000002955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255177 RMS 0.000050366 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158769 RMS 0.000028460 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00010 0.00165 0.00339 0.01318 0.01556 Eigenvalues --- 0.01723 0.01777 0.01978 0.02177 0.02463 Eigenvalues --- 0.02675 0.02833 0.03082 0.05668 0.05777 Eigenvalues --- 0.05796 0.06119 0.08113 0.09790 0.10936 Eigenvalues --- 0.11517 0.11889 0.11977 0.12708 0.13386 Eigenvalues --- 0.14005 0.14538 0.17742 0.18835 0.19228 Eigenvalues --- 0.19445 0.19600 0.21125 0.22086 0.23787 Eigenvalues --- 0.27234 0.30040 0.31055 0.32287 0.32634 Eigenvalues --- 0.33251 0.33359 0.33440 0.34245 0.34972 Eigenvalues --- 0.35108 0.35397 0.35791 0.36116 0.38781 Eigenvalues --- 0.40762 0.44498 0.45816 0.48820 0.51515 Eigenvalues --- 0.53039 0.73337 Angle between quadratic step and forces= 75.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050452 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85135 0.00001 0.00000 0.00002 0.00002 2.85138 R2 2.06176 0.00000 0.00000 0.00001 0.00001 2.06176 R3 2.06679 -0.00000 0.00000 0.00000 0.00000 2.06679 R4 2.06681 -0.00000 0.00000 -0.00001 -0.00001 2.06679 R5 2.64896 0.00001 0.00000 0.00002 0.00002 2.64898 R6 2.62902 -0.00000 0.00000 -0.00002 -0.00002 2.62900 R7 2.61718 -0.00000 0.00000 -0.00002 -0.00002 2.61716 R8 2.05062 -0.00000 0.00000 -0.00001 -0.00001 2.05061 R9 2.64699 0.00001 0.00000 0.00001 0.00001 2.64700 R10 2.04776 -0.00000 0.00000 -0.00001 -0.00001 2.04775 R11 2.63532 -0.00003 0.00000 -0.00007 -0.00007 2.63526 R12 2.57950 -0.00002 0.00000 0.00006 0.00006 2.57955 R13 2.64041 -0.00000 0.00000 0.00000 0.00000 2.64042 R14 2.04206 0.00001 0.00000 0.00001 0.00001 2.04207 R15 2.05016 -0.00000 0.00000 -0.00001 -0.00001 2.05015 R16 2.69842 -0.00009 0.00000 -0.00039 -0.00039 2.69803 R17 2.91375 0.00010 0.00000 0.00057 0.00057 2.91432 R18 2.06800 0.00000 0.00000 0.00003 0.00003 2.06803 R19 2.06798 0.00001 0.00000 0.00004 0.00004 2.06803 R20 2.36289 -0.00010 0.00000 -0.00013 -0.00013 2.36276 R21 2.37914 -0.00016 0.00000 -0.00030 -0.00030 2.37884 A1 1.94057 0.00000 0.00000 0.00001 0.00001 1.94058 A2 1.94459 0.00000 0.00000 0.00001 0.00001 1.94460 A3 1.94458 0.00000 0.00000 0.00002 0.00002 1.94460 A4 1.88146 -0.00000 0.00000 -0.00005 -0.00005 1.88141 A5 1.88142 -0.00000 0.00000 -0.00001 -0.00001 1.88141 A6 1.86789 0.00000 0.00000 0.00002 0.00002 1.86791 A7 2.11155 -0.00000 0.00000 -0.00003 -0.00003 2.11152 A8 2.12438 -0.00001 0.00000 -0.00006 -0.00006 2.12432 A9 2.04726 0.00001 0.00000 0.00008 0.00008 2.04734 A10 2.12155 -0.00001 0.00000 -0.00004 -0.00004 2.12151 A11 2.08576 -0.00000 0.00000 -0.00004 -0.00004 2.08572 A12 2.07588 0.00001 0.00000 0.00008 0.00008 2.07596 A13 2.10127 -0.00002 0.00000 -0.00009 -0.00009 2.10118 A14 2.10796 0.00003 0.00000 0.00022 0.00022 2.10818 A15 2.07396 -0.00001 0.00000 -0.00014 -0.00014 2.07383 A16 2.07644 0.00003 0.00000 0.00016 0.00016 2.07660 A17 2.02454 0.00004 0.00000 0.00005 0.00005 2.02459 A18 2.18220 -0.00007 0.00000 -0.00021 -0.00021 2.18200 A19 2.08905 -0.00001 0.00000 -0.00009 -0.00009 2.08896 A20 2.11425 -0.00002 0.00000 -0.00014 -0.00014 2.11412 A21 2.07989 0.00003 0.00000 0.00023 0.00023 2.08011 A22 2.13081 -0.00000 0.00000 -0.00002 -0.00002 2.13079 A23 2.08471 -0.00000 0.00000 -0.00005 -0.00005 2.08466 A24 2.06767 0.00001 0.00000 0.00007 0.00007 2.06774 A25 2.06187 -0.00010 0.00000 -0.00016 -0.00016 2.06171 A26 1.96072 0.00001 0.00000 0.00009 0.00009 1.96081 A27 1.91996 0.00000 0.00000 0.00019 0.00019 1.92015 A28 1.91999 0.00000 0.00000 0.00016 0.00016 1.92015 A29 1.88824 -0.00000 0.00000 -0.00011 -0.00011 1.88813 A30 1.88827 -0.00001 0.00000 -0.00014 -0.00014 1.88813 A31 1.88469 -0.00001 0.00000 -0.00021 -0.00021 1.88448 A32 2.08673 -0.00003 0.00000 -0.00024 -0.00024 2.08650 A33 1.96907 -0.00000 0.00000 0.00003 0.00003 1.96910 A34 2.22739 0.00003 0.00000 0.00020 0.00020 2.22759 D1 -3.14053 -0.00000 0.00000 -0.00108 -0.00108 3.14158 D2 0.00114 -0.00000 0.00000 -0.00115 -0.00115 -0.00002 D3 -1.04128 -0.00000 0.00000 -0.00113 -0.00113 -1.04241 D4 2.10038 -0.00000 0.00000 -0.00120 -0.00120 2.09918 D5 1.04347 0.00000 0.00000 -0.00108 -0.00108 1.04238 D6 -2.09805 0.00000 0.00000 -0.00116 -0.00116 -2.09921 D7 -3.14150 -0.00000 0.00000 -0.00010 -0.00010 3.14159 D8 0.00009 -0.00000 0.00000 -0.00009 -0.00009 -0.00000 D9 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 D10 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14159 D12 -0.00009 -0.00000 0.00000 0.00009 0.00009 0.00000 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14159 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D17 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D18 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D21 3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14159 D22 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 D24 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D25 3.14157 -0.00000 0.00000 0.00002 0.00002 3.14159 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D27 -3.14140 -0.00000 0.00000 -0.00020 -0.00020 3.14159 D28 0.00022 -0.00000 0.00000 -0.00022 -0.00022 -0.00001 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D30 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D31 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14145 -0.00000 0.00000 0.00015 0.00015 -3.14159 D34 -1.03718 0.00001 0.00000 0.00019 0.00019 -1.03699 D35 1.03685 -0.00000 0.00000 0.00015 0.00015 1.03700 D36 -0.00097 0.00001 0.00000 0.00097 0.00097 0.00000 D37 3.14084 -0.00000 0.00000 0.00076 0.00076 -3.14159 D38 -2.12372 -0.00000 0.00000 0.00076 0.00076 -2.12297 D39 1.01808 -0.00001 0.00000 0.00054 0.00054 1.01863 D40 2.12183 0.00001 0.00000 0.00114 0.00114 2.12297 D41 -1.01954 0.00000 0.00000 0.00092 0.00092 -1.01862 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002081 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.262170D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 -DE/DX = 0.0 ! ! R2 R(1,19) 1.091 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0937 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3849 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0851 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0836 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3945 -DE/DX = 0.0 ! ! R12 R(5,10) 1.365 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3972 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0849 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4277 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.5422 -DE/DX = 0.0001 ! ! R18 R(11,15) 1.0944 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0944 -DE/DX = 0.0 ! ! R20 R(12,13) 1.2503 -DE/DX = -0.0001 ! ! R21 R(12,14) 1.2588 -DE/DX = -0.0002 ! ! A1 A(2,1,19) 111.1871 -DE/DX = 0.0 ! ! A2 A(2,1,20) 111.4174 -DE/DX = 0.0 ! ! A3 A(2,1,21) 111.4174 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.7966 -DE/DX = 0.0 ! ! A5 A(19,1,21) 107.7966 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.0233 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.9813 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7147 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.304 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5534 -DE/DX = 0.0 ! ! A11 A(2,3,18) 119.503 -DE/DX = 0.0 ! ! A12 A(4,3,18) 118.9436 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.3888 -DE/DX = 0.0 ! ! A14 A(3,4,17) 120.7897 -DE/DX = 0.0 ! ! A15 A(5,4,17) 118.8214 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.9801 -DE/DX = 0.0 ! ! A17 A(4,5,10) 116.0007 -DE/DX = 0.0 ! ! A18 A(6,5,10) 125.0191 -DE/DX = -0.0001 ! ! A19 A(5,6,7) 119.6884 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.13 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.1816 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.0852 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.442 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4728 -DE/DX = 0.0 ! ! A25 A(5,10,11) 118.1271 -DE/DX = -0.0001 ! ! A26 A(10,11,12) 112.3461 -DE/DX = 0.0 ! ! A27 A(10,11,15) 110.0164 -DE/DX = 0.0 ! ! A28 A(10,11,16) 110.0164 -DE/DX = 0.0 ! ! A29 A(12,11,15) 108.1818 -DE/DX = 0.0 ! ! A30 A(12,11,16) 108.1819 -DE/DX = 0.0 ! ! A31 A(15,11,16) 107.9729 -DE/DX = 0.0 ! ! A32 A(11,12,13) 119.5474 -DE/DX = 0.0 ! ! A33 A(11,12,14) 112.8211 -DE/DX = 0.0 ! ! A34 A(13,12,14) 127.6316 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.9991 -DE/DX = 0.0 ! ! D2 D(19,1,2,7) -0.0009 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -59.7258 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 120.2742 -DE/DX = 0.0 ! ! D5 D(21,1,2,3) 59.724 -DE/DX = 0.0 ! ! D6 D(21,1,2,7) -120.2761 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) -0.0001 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.9999 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 0.0001 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -180.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,17) -180.0 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(18,3,4,17) 0.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -180.0 -DE/DX = 0.0 ! ! D21 D(17,4,5,6) -180.0 -DE/DX = 0.0 ! ! D22 D(17,4,5,10) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 179.9996 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -0.0004 -DE/DX = 0.0 ! ! D29 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D31 D(9,6,7,2) -180.0 -DE/DX = 0.0 ! ! D32 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D33 D(5,10,11,12) -179.9996 -DE/DX = 0.0 ! ! D34 D(5,10,11,15) -59.4151 -DE/DX = 0.0 ! ! D35 D(5,10,11,16) 59.4159 -DE/DX = 0.0 ! ! D36 D(10,11,12,13) 0.0001 -DE/DX = 0.0 ! ! D37 D(10,11,12,14) -179.9999 -DE/DX = 0.0 ! ! D38 D(15,11,12,13) -121.6371 -DE/DX = 0.0 ! ! D39 D(15,11,12,14) 58.3629 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 121.6373 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) -58.3628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.788054D+01 0.200303D+02 0.668140D+02 x 0.144643D+00 0.367647D+00 0.122634D+01 y 0.180186D-02 0.457987D-02 0.152768D-01 z -0.787921D+01 -0.200270D+02 -0.668027D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.167897D+03 0.248798D+02 0.276825D+02 aniso 0.981285D+02 0.145411D+02 0.161792D+02 xx 0.180909D+03 0.268079D+02 0.298278D+02 yx -0.123095D-01 -0.182408D-02 -0.202956D-02 yy 0.106317D+03 0.157545D+02 0.175293D+02 zx -0.704027D+01 -0.104326D+01 -0.116078D+01 zy -0.166217D-01 -0.246308D-02 -0.274054D-02 zz 0.216466D+03 0.320769D+02 0.356904D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00560712 -0.00025530 -0.01008983 6 0.05030098 -0.00066578 -2.86089639 6 2.34761390 -0.00082210 -4.17974125 6 2.42509446 -0.00098418 -6.79577116 6 0.18253282 -0.00104156 -8.20199542 6 -2.12374299 -0.00092502 -6.92683688 6 -2.15853274 -0.00074178 -4.28665208 1 -3.97350230 -0.00066557 -3.33321682 1 -3.89357760 -0.00098628 -7.94550705 8 0.45630359 -0.00126084 -10.76692213 6 -1.77474208 -0.00086626 -12.28477884 6 -1.17453125 -0.00079179 -15.13603472 8 1.07683862 0.00092969 -15.85338325 8 -3.13036563 -0.00210117 -16.49066338 1 -2.91603685 -1.67364826 -11.86541759 1 -2.91564732 1.67210932 -11.86520275 1 4.21470875 -0.00110834 -7.79106342 1 4.11202131 -0.00080954 -3.13479628 1 -1.94224564 -0.00222576 0.69720767 1 0.95131152 -1.66071062 0.76374490 1 0.94764669 1.66258594 0.76318961 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.788054D+01 0.200303D+02 0.668140D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.788054D+01 0.200303D+02 0.668140D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.167897D+03 0.248798D+02 0.276825D+02 aniso 0.981285D+02 0.145411D+02 0.161792D+02 xx 0.180662D+03 0.267714D+02 0.297872D+02 yx 0.139159D-01 0.206213D-02 0.229443D-02 yy 0.106317D+03 0.157545D+02 0.175293D+02 zx 0.638301D+01 0.945864D+00 0.105242D+01 zy 0.883520D-02 0.130924D-02 0.145673D-02 zz 0.216712D+03 0.321134D+02 0.357310D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C9H9O3(1-)\ESSELMAN\16- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C9H9O3(-1) 2-(p-tolyloxy)acetate C1 (water, 100)\\-1, 1\C,-0.0030646626,0.000133883,0.0052839789\C,-0.0011736059,0.000006105 6,1.5141547454\C,1.2014975965,-0.0000732965,2.234253114\C,1.2170827174 ,-0.0003041428,3.6191158588\C,0.0169117717,-0.0004414293,4.3413508141\ 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