Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343696/Gau-877.inp" -scrdir="/scratch/7343696/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 882. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts083.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -0.06139 2.09376 -0.50644 1 0.53345 1.94514 -1.41256 1 -1.10446 2.25757 -0.79673 1 0.30027 2.99235 0.0038 6 0.05562 0.88528 0.41125 1 -0.441 1.07157 1.3709 6 -0.4659 -0.44645 -0.18203 1 -0.39148 -0.45253 -1.27472 6 -1.87168 -0.84105 0.27388 1 -1.86577 -0.94725 1.36685 1 -2.07761 -1.83625 -0.13763 6 -2.97927 0.132 -0.1526 1 -2.99163 0.27836 -1.23964 1 -3.95709 -0.26627 0.13869 1 -2.87464 1.11477 0.3208 8 1.43709 0.70612 0.86461 8 2.28974 0.46938 -0.1984 1 2.02449 -0.66418 -0.50157 8 0.40987 -1.5191 0.29841 8 1.46095 -1.71073 -0.57744 Add virtual bond connecting atoms O17 and H18 Dist= 2.27D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0948 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0965 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5484 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.465 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0952 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5296 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4657 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0981 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5348 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3831 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.203 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.191 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3815 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5825 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5357 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4703 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3872 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6011 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2003 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9778 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.2144 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 110.8675 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2033 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.1976 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.3306 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 111.3561 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.6593 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.6128 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.4007 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.2265 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.4606 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.1516 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 114.6367 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6651 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9851 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.6109 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.5987 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.8673 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 112.3107 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.5795 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0302 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.2449 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.3723 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.653 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.501 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.3828 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.4029 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.4186 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.8375 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.9872 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.3359 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.408 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.7673 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.4908 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 178.2347 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -56.9407 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 27.5464 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -99.5322 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 143.7916 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 153.2103 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 26.1317 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -90.5445 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -98.0749 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 134.8465 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 18.1703 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -61.8944 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -179.1436 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 66.1941 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -59.9166 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -174.7155 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 63.4162 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 172.8228 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 58.0239 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -63.8444 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 58.1189 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -56.68 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -178.5483 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -90.0369 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 29.4167 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 147.2742 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 55.9766 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 175.2155 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -65.5093 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 178.4884 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -62.2727 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 57.0025 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -64.5418 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 54.6971 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 173.9723 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -73.9966 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 14.2576 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -4.136 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 63.6182 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061389 2.093765 -0.506443 2 1 0 0.533446 1.945136 -1.412555 3 1 0 -1.104462 2.257571 -0.796725 4 1 0 0.300271 2.992345 0.003803 5 6 0 0.055622 0.885278 0.411254 6 1 0 -0.440995 1.071565 1.370896 7 6 0 -0.465900 -0.446448 -0.182025 8 1 0 -0.391483 -0.452532 -1.274717 9 6 0 -1.871680 -0.841048 0.273882 10 1 0 -1.865772 -0.947252 1.366850 11 1 0 -2.077611 -1.836247 -0.137626 12 6 0 -2.979274 0.131998 -0.152600 13 1 0 -2.991627 0.278360 -1.239640 14 1 0 -3.957085 -0.266266 0.138692 15 1 0 -2.874636 1.114768 0.320804 16 8 0 1.437092 0.706124 0.864605 17 8 0 2.289738 0.469382 -0.198398 18 1 0 2.024492 -0.664183 -0.501568 19 8 0 0.409868 -1.519096 0.298409 20 8 0 1.460951 -1.710729 -0.577444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094056 0.000000 3 H 1.095033 1.777528 0.000000 4 H 1.094804 1.776819 1.775954 0.000000 5 C 1.521940 2.162844 2.165224 2.160000 0.000000 6 H 2.171036 3.075754 2.558394 2.471399 1.096469 7 C 2.592597 2.869246 2.845582 3.528009 1.548373 8 H 2.680081 2.573578 2.842793 3.739026 2.198212 9 C 3.535419 4.048644 3.366937 4.414206 2.591055 10 H 4.001601 4.674104 3.941008 4.697879 2.821894 11 H 4.432400 4.768849 4.259199 5.384201 3.501236 12 C 3.533806 4.148995 2.906523 4.354476 3.177413 13 H 3.524141 3.903099 2.770350 4.443924 3.518455 14 H 4.600260 5.240375 3.922017 5.363005 4.183558 15 H 3.091461 3.912680 2.385034 3.702137 2.940622 16 O 2.459830 2.745393 3.409766 2.694466 1.464951 17 O 2.874249 2.595494 3.882809 3.219349 2.352853 18 H 3.457919 3.140328 4.291167 4.074130 2.666556 19 O 3.731305 3.865692 4.213755 4.522378 2.432949 20 O 4.098382 3.863033 4.730416 4.878927 3.113154 6 7 8 9 10 6 H 0.000000 7 C 2.171761 0.000000 8 H 3.053619 1.095240 0.000000 9 C 2.628381 1.529633 2.177174 0.000000 10 H 2.470957 2.146965 3.065314 1.098132 0.000000 11 H 3.661901 2.128644 2.459811 1.096434 1.760294 12 C 3.105912 2.579247 2.880535 1.534754 2.171036 13 H 3.734943 2.832524 2.701145 2.190458 3.092485 14 H 3.958662 3.510512 3.840044 2.167387 2.519068 15 H 2.650881 2.914145 3.341881 2.198486 2.522686 16 O 1.979164 2.458706 3.043496 3.700090 3.727575 17 O 3.206589 2.903886 3.032711 4.388357 4.661021 18 H 3.549305 2.520232 2.545484 3.976526 4.324959 19 O 2.930140 1.465729 2.062631 2.380297 2.578199 20 O 3.892889 2.338272 2.345370 3.547891 3.928137 11 12 13 14 15 11 H 0.000000 12 C 2.164996 0.000000 13 H 2.553708 1.096919 0.000000 14 H 2.464470 1.095253 1.768764 0.000000 15 H 3.090938 1.095855 1.774331 1.764119 0.000000 16 O 4.452107 4.568218 4.921827 5.528982 4.365055 17 O 4.938963 5.280001 5.386417 6.299016 5.230378 18 H 4.281756 5.078716 5.156994 6.028892 5.276591 19 O 2.545243 3.796815 4.143261 4.545918 4.210191 20 O 3.567999 4.826151 4.921426 5.652826 5.252390 16 17 18 19 20 16 O 0.000000 17 O 1.383122 0.000000 18 H 2.022179 1.203012 0.000000 19 O 2.515427 2.781146 1.994455 0.000000 20 O 2.814472 2.362932 1.191048 1.381527 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061389 2.093765 -0.506443 2 1 0 0.533446 1.945136 -1.412555 3 1 0 -1.104462 2.257571 -0.796725 4 1 0 0.300271 2.992345 0.003803 5 6 0 0.055622 0.885278 0.411254 6 1 0 -0.440995 1.071565 1.370896 7 6 0 -0.465900 -0.446448 -0.182025 8 1 0 -0.391483 -0.452532 -1.274717 9 6 0 -1.871680 -0.841048 0.273882 10 1 0 -1.865772 -0.947252 1.366850 11 1 0 -2.077611 -1.836247 -0.137626 12 6 0 -2.979274 0.131998 -0.152600 13 1 0 -2.991627 0.278360 -1.239640 14 1 0 -3.957085 -0.266266 0.138692 15 1 0 -2.874636 1.114768 0.320804 16 8 0 1.437092 0.706124 0.864605 17 8 0 2.289738 0.469382 -0.198398 18 1 0 2.024492 -0.664183 -0.501568 19 8 0 0.409868 -1.519096 0.298409 20 8 0 1.460951 -1.710729 -0.577444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2012213 1.3066576 0.9281622 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.9288415302 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 514.9162835394 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.830169732 A.U. after 22 cycles NFock= 22 Conv=0.50D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.14519684D+03 **** Warning!!: The largest beta MO coefficient is 0.14585211D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-01 1.05D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.23D-03 2.28D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.10D-04 4.99D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.84D-06 5.88D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-07 4.14D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-09 5.57D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-11 5.43D-07. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.49D-13 5.22D-08. 26 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-14 9.00D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-15 4.30D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-14 7.88D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.15D-15 3.61D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-14 7.21D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 6.95D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 9.81D-15 5.76D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-14 6.59D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-14 6.09D-09. 6 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 5.47D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 4.65D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 4.98D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 5.88D-15 3.59D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 5.74D-15 4.72D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-15 2.69D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-14 8.21D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 5.38D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 2.63D-14 1.09D-08. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-15 3.95D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-14 1.07D-08. 2 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 574 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35566 -19.35423 -19.32516 -19.32256 -10.37101 Alpha occ. eigenvalues -- -10.36843 -10.31201 -10.30157 -10.29855 -1.27886 Alpha occ. eigenvalues -- -1.24795 -1.03362 -0.97614 -0.90766 -0.86404 Alpha occ. eigenvalues -- -0.79845 -0.73768 -0.69631 -0.66036 -0.61871 Alpha occ. eigenvalues -- -0.60781 -0.58433 -0.55626 -0.54797 -0.53053 Alpha occ. eigenvalues -- -0.52362 -0.51588 -0.49980 -0.48351 -0.47693 Alpha occ. eigenvalues -- -0.45805 -0.45262 -0.43860 -0.40354 -0.38607 Alpha occ. eigenvalues -- -0.37252 -0.35648 Alpha virt. eigenvalues -- 0.02484 0.03400 0.03461 0.04377 0.05184 Alpha virt. eigenvalues -- 0.05632 0.05721 0.06108 0.06963 0.07915 Alpha virt. eigenvalues -- 0.08245 0.08791 0.10337 0.10720 0.10915 Alpha virt. eigenvalues -- 0.11398 0.11574 0.11953 0.12238 0.12744 Alpha virt. eigenvalues -- 0.13420 0.13699 0.14342 0.14548 0.14749 Alpha virt. eigenvalues -- 0.14880 0.15379 0.16026 0.16219 0.17235 Alpha virt. eigenvalues -- 0.17808 0.18632 0.19182 0.19553 0.20354 Alpha virt. eigenvalues -- 0.20805 0.21208 0.21846 0.22157 0.22877 Alpha virt. eigenvalues -- 0.23518 0.23738 0.24114 0.24448 0.24980 Alpha virt. eigenvalues -- 0.25558 0.26688 0.27075 0.27247 0.28447 Alpha virt. eigenvalues -- 0.28735 0.29090 0.29853 0.30063 0.30841 Alpha virt. eigenvalues -- 0.31151 0.31422 0.32078 0.32533 0.32804 Alpha virt. eigenvalues -- 0.33101 0.33613 0.34137 0.34624 0.34710 Alpha virt. eigenvalues -- 0.35275 0.35977 0.36600 0.36966 0.37290 Alpha virt. eigenvalues -- 0.37741 0.38031 0.38321 0.39268 0.39685 Alpha virt. eigenvalues -- 0.39953 0.40546 0.41184 0.41513 0.42474 Alpha virt. eigenvalues -- 0.43088 0.43588 0.44203 0.44613 0.45089 Alpha virt. eigenvalues -- 0.45561 0.45710 0.46494 0.47185 0.47395 Alpha virt. eigenvalues -- 0.48230 0.48776 0.49156 0.49597 0.49969 Alpha virt. eigenvalues -- 0.51112 0.51459 0.51822 0.52334 0.52478 Alpha virt. eigenvalues -- 0.53411 0.54187 0.54418 0.54898 0.55847 Alpha virt. eigenvalues -- 0.56195 0.56804 0.57004 0.58088 0.58322 Alpha virt. eigenvalues -- 0.59157 0.60033 0.60358 0.61004 0.61261 Alpha virt. eigenvalues -- 0.61705 0.62393 0.62611 0.63934 0.64325 Alpha virt. eigenvalues -- 0.64946 0.65321 0.66042 0.67058 0.68113 Alpha virt. eigenvalues -- 0.69471 0.70178 0.71694 0.72369 0.72826 Alpha virt. eigenvalues -- 0.73745 0.73930 0.74812 0.75639 0.76291 Alpha virt. eigenvalues -- 0.76802 0.77698 0.78776 0.79320 0.79430 Alpha virt. eigenvalues -- 0.80878 0.81323 0.82271 0.82510 0.83034 Alpha virt. eigenvalues -- 0.83901 0.84494 0.85163 0.85237 0.86107 Alpha virt. eigenvalues -- 0.86781 0.87513 0.87832 0.88201 0.88887 Alpha virt. eigenvalues -- 0.89516 0.89655 0.90399 0.91997 0.92663 Alpha virt. eigenvalues -- 0.93017 0.93559 0.94252 0.94695 0.95831 Alpha virt. eigenvalues -- 0.96064 0.96853 0.97699 0.98243 0.98941 Alpha virt. eigenvalues -- 0.99869 1.00863 1.00984 1.01647 1.02081 Alpha virt. eigenvalues -- 1.02772 1.03635 1.04033 1.04637 1.04832 Alpha virt. eigenvalues -- 1.05744 1.06210 1.06725 1.07033 1.08594 Alpha virt. eigenvalues -- 1.09562 1.10012 1.11371 1.11905 1.12212 Alpha virt. eigenvalues -- 1.13115 1.13217 1.14005 1.14542 1.15332 Alpha virt. eigenvalues -- 1.15950 1.16674 1.18393 1.19133 1.19521 Alpha virt. eigenvalues -- 1.20635 1.20709 1.21163 1.22167 1.22305 Alpha virt. eigenvalues -- 1.23079 1.23493 1.25136 1.26580 1.26802 Alpha virt. eigenvalues -- 1.27503 1.28584 1.29364 1.30138 1.30695 Alpha virt. eigenvalues -- 1.30869 1.32043 1.33245 1.33893 1.35437 Alpha virt. eigenvalues -- 1.36382 1.37137 1.37468 1.38871 1.39203 Alpha virt. eigenvalues -- 1.39482 1.41356 1.42473 1.42606 1.42882 Alpha virt. eigenvalues -- 1.43659 1.44697 1.45342 1.46217 1.46409 Alpha virt. eigenvalues -- 1.47667 1.48856 1.49047 1.50298 1.51898 Alpha virt. eigenvalues -- 1.52780 1.52924 1.53396 1.53791 1.54937 Alpha virt. eigenvalues -- 1.55539 1.56218 1.56821 1.57609 1.57952 Alpha virt. eigenvalues -- 1.58743 1.60170 1.60751 1.61837 1.62729 Alpha virt. eigenvalues -- 1.63290 1.64255 1.64465 1.65529 1.65811 Alpha virt. eigenvalues -- 1.66440 1.67155 1.67463 1.68603 1.69459 Alpha virt. eigenvalues -- 1.70353 1.70560 1.71080 1.73031 1.73388 Alpha virt. eigenvalues -- 1.74017 1.74292 1.74589 1.75463 1.75998 Alpha virt. eigenvalues -- 1.76994 1.77325 1.79279 1.79901 1.80300 Alpha virt. eigenvalues -- 1.80956 1.81560 1.82737 1.84168 1.85218 Alpha virt. eigenvalues -- 1.86126 1.86543 1.86847 1.88111 1.89233 Alpha virt. eigenvalues -- 1.90349 1.91959 1.92571 1.93998 1.94739 Alpha virt. eigenvalues -- 1.95470 1.96291 1.97725 1.98392 1.98787 Alpha virt. eigenvalues -- 2.00877 2.01539 2.03186 2.05141 2.06691 Alpha virt. eigenvalues -- 2.07434 2.08158 2.08732 2.09101 2.11978 Alpha virt. eigenvalues -- 2.12860 2.13456 2.13752 2.14984 2.15639 Alpha virt. eigenvalues -- 2.16191 2.17481 2.18131 2.18952 2.20902 Alpha virt. eigenvalues -- 2.21813 2.23291 2.23619 2.24675 2.26623 Alpha virt. eigenvalues -- 2.27524 2.27987 2.28191 2.29109 2.32109 Alpha virt. eigenvalues -- 2.33097 2.33904 2.34809 2.35418 2.37315 Alpha virt. eigenvalues -- 2.38868 2.41076 2.42052 2.42862 2.44280 Alpha virt. eigenvalues -- 2.45568 2.47125 2.47975 2.49921 2.53221 Alpha virt. eigenvalues -- 2.54393 2.54881 2.55817 2.57887 2.59971 Alpha virt. eigenvalues -- 2.61027 2.63589 2.65085 2.66538 2.68443 Alpha virt. eigenvalues -- 2.70454 2.72942 2.74361 2.76354 2.78280 Alpha virt. eigenvalues -- 2.79903 2.81022 2.83466 2.85377 2.88010 Alpha virt. eigenvalues -- 2.88423 2.90405 2.92263 2.93730 2.94734 Alpha virt. eigenvalues -- 2.96049 2.99274 3.00547 3.02128 3.03593 Alpha virt. eigenvalues -- 3.05284 3.07409 3.09115 3.12352 3.14342 Alpha virt. eigenvalues -- 3.15990 3.16718 3.18234 3.18784 3.21225 Alpha virt. eigenvalues -- 3.22514 3.24806 3.25861 3.26410 3.28857 Alpha virt. eigenvalues -- 3.30304 3.31527 3.31853 3.35637 3.35781 Alpha virt. eigenvalues -- 3.36676 3.38070 3.40010 3.40761 3.42100 Alpha virt. eigenvalues -- 3.42439 3.44312 3.45021 3.46379 3.47716 Alpha virt. eigenvalues -- 3.49478 3.49769 3.51436 3.53245 3.53516 Alpha virt. eigenvalues -- 3.55977 3.57118 3.58655 3.59879 3.61054 Alpha virt. eigenvalues -- 3.62579 3.63898 3.64642 3.65913 3.67298 Alpha virt. eigenvalues -- 3.68015 3.69653 3.71086 3.71504 3.72826 Alpha virt. eigenvalues -- 3.72977 3.73913 3.76736 3.77934 3.79439 Alpha virt. eigenvalues -- 3.79943 3.82569 3.83474 3.84067 3.86155 Alpha virt. eigenvalues -- 3.87785 3.88525 3.91314 3.92599 3.94033 Alpha virt. eigenvalues -- 3.94608 3.96173 3.96521 3.97945 3.98786 Alpha virt. eigenvalues -- 4.00404 4.00844 4.02638 4.03683 4.04130 Alpha virt. eigenvalues -- 4.05070 4.07408 4.08384 4.09347 4.10090 Alpha virt. eigenvalues -- 4.11239 4.13272 4.14154 4.14796 4.16772 Alpha virt. eigenvalues -- 4.17781 4.19059 4.20960 4.22270 4.23648 Alpha virt. eigenvalues -- 4.25274 4.27353 4.28677 4.30724 4.31496 Alpha virt. eigenvalues -- 4.33053 4.35513 4.37175 4.37992 4.40353 Alpha virt. eigenvalues -- 4.41647 4.41988 4.46091 4.46695 4.47971 Alpha virt. eigenvalues -- 4.49143 4.50679 4.53171 4.53954 4.57260 Alpha virt. eigenvalues -- 4.59397 4.60281 4.61575 4.62102 4.62575 Alpha virt. eigenvalues -- 4.64588 4.65661 4.67053 4.68468 4.69078 Alpha virt. eigenvalues -- 4.71484 4.72444 4.74434 4.76810 4.78492 Alpha virt. eigenvalues -- 4.79580 4.82385 4.83115 4.84694 4.85741 Alpha virt. eigenvalues -- 4.88741 4.90617 4.91470 4.92904 4.95457 Alpha virt. eigenvalues -- 4.96598 4.97755 4.99937 5.00592 5.01341 Alpha virt. eigenvalues -- 5.05317 5.06149 5.06558 5.07553 5.09388 Alpha virt. eigenvalues -- 5.10372 5.12976 5.13504 5.14670 5.17646 Alpha virt. eigenvalues -- 5.19854 5.20514 5.22080 5.23795 5.25520 Alpha virt. eigenvalues -- 5.29206 5.30395 5.32415 5.33793 5.35589 Alpha virt. eigenvalues -- 5.37942 5.38825 5.41752 5.42704 5.47088 Alpha virt. eigenvalues -- 5.47807 5.50341 5.53359 5.56844 5.58884 Alpha virt. eigenvalues -- 5.60331 5.63604 5.68068 5.70560 5.72715 Alpha virt. eigenvalues -- 5.74065 5.75116 5.80168 5.83478 5.85009 Alpha virt. eigenvalues -- 5.87542 5.90508 5.92439 5.93383 5.94433 Alpha virt. eigenvalues -- 6.00894 6.03439 6.03819 6.09492 6.12398 Alpha virt. eigenvalues -- 6.18289 6.24335 6.25997 6.27536 6.31895 Alpha virt. eigenvalues -- 6.36500 6.37589 6.41624 6.42960 6.46697 Alpha virt. eigenvalues -- 6.48365 6.51928 6.53521 6.54888 6.57460 Alpha virt. eigenvalues -- 6.58336 6.60978 6.62835 6.66951 6.67353 Alpha virt. eigenvalues -- 6.70849 6.71792 6.73866 6.75378 6.83104 Alpha virt. eigenvalues -- 6.87841 6.88955 6.90812 6.97022 6.98589 Alpha virt. eigenvalues -- 6.99603 7.01477 7.02043 7.03850 7.05027 Alpha virt. eigenvalues -- 7.07565 7.09766 7.10510 7.15032 7.18648 Alpha virt. eigenvalues -- 7.24637 7.31584 7.33939 7.36895 7.43627 Alpha virt. eigenvalues -- 7.49220 7.51558 7.60557 7.75561 7.78493 Alpha virt. eigenvalues -- 7.87325 7.94930 8.06934 8.29583 8.43149 Alpha virt. eigenvalues -- 8.56222 14.17451 14.53799 14.93087 15.18497 Alpha virt. eigenvalues -- 17.02689 17.27914 17.94176 18.42894 18.80888 Beta occ. eigenvalues -- -19.35039 -19.34905 -19.31606 -19.31345 -10.37104 Beta occ. eigenvalues -- -10.36853 -10.31200 -10.30157 -10.29855 -1.26310 Beta occ. eigenvalues -- -1.23143 -1.01758 -0.95548 -0.90284 -0.86104 Beta occ. eigenvalues -- -0.79539 -0.73474 -0.69329 -0.64431 -0.61173 Beta occ. eigenvalues -- -0.59617 -0.57184 -0.55213 -0.54304 -0.51972 Beta occ. eigenvalues -- -0.50647 -0.50266 -0.49109 -0.47458 -0.46313 Beta occ. eigenvalues -- -0.44894 -0.44599 -0.43610 -0.39393 -0.36235 Beta occ. eigenvalues -- -0.33910 Beta virt. eigenvalues -- -0.09374 0.02486 0.03400 0.03466 0.04373 Beta virt. eigenvalues -- 0.05200 0.05646 0.05730 0.06123 0.06910 Beta virt. eigenvalues -- 0.07925 0.08290 0.09106 0.10408 0.10773 Beta virt. eigenvalues -- 0.10932 0.11422 0.11661 0.12030 0.12441 Beta virt. eigenvalues -- 0.12754 0.13473 0.14092 0.14434 0.14555 Beta virt. eigenvalues -- 0.14794 0.14958 0.15422 0.16078 0.16383 Beta virt. eigenvalues -- 0.17459 0.17869 0.18713 0.19181 0.19643 Beta virt. eigenvalues -- 0.20362 0.20810 0.21360 0.21876 0.22251 Beta virt. eigenvalues -- 0.22934 0.23535 0.23847 0.24198 0.24493 Beta virt. eigenvalues -- 0.25053 0.25607 0.26718 0.27125 0.27303 Beta virt. eigenvalues -- 0.28463 0.28802 0.29144 0.29939 0.30079 Beta virt. eigenvalues -- 0.30895 0.31184 0.31516 0.32120 0.32539 Beta virt. eigenvalues -- 0.32882 0.33142 0.33667 0.34171 0.34715 Beta virt. eigenvalues -- 0.34773 0.35275 0.35996 0.36804 0.37078 Beta virt. eigenvalues -- 0.37342 0.37799 0.38068 0.38397 0.39344 Beta virt. eigenvalues -- 0.39832 0.40207 0.40773 0.41225 0.41528 Beta virt. eigenvalues -- 0.42490 0.43180 0.43619 0.44260 0.44719 Beta virt. eigenvalues -- 0.45123 0.45598 0.45789 0.46548 0.47215 Beta virt. eigenvalues -- 0.47431 0.48310 0.48870 0.49470 0.49657 Beta virt. eigenvalues -- 0.50025 0.51188 0.51549 0.51887 0.52408 Beta virt. eigenvalues -- 0.52532 0.53441 0.54217 0.54435 0.54925 Beta virt. eigenvalues -- 0.55858 0.56255 0.56821 0.57046 0.58134 Beta virt. eigenvalues -- 0.58343 0.59191 0.60105 0.60395 0.61055 Beta virt. eigenvalues -- 0.61296 0.61718 0.62462 0.62697 0.64023 Beta virt. eigenvalues -- 0.64396 0.65121 0.65415 0.66103 0.67087 Beta virt. eigenvalues -- 0.68162 0.69542 0.70232 0.71762 0.72436 Beta virt. eigenvalues -- 0.72877 0.73799 0.74014 0.74849 0.75688 Beta virt. eigenvalues -- 0.76348 0.76817 0.77788 0.78813 0.79357 Beta virt. eigenvalues -- 0.79531 0.80914 0.81355 0.82350 0.82613 Beta virt. eigenvalues -- 0.83121 0.83966 0.84503 0.85199 0.85268 Beta virt. eigenvalues -- 0.86147 0.86826 0.87580 0.87858 0.88266 Beta virt. eigenvalues -- 0.88932 0.89609 0.89739 0.90434 0.92038 Beta virt. eigenvalues -- 0.92810 0.93147 0.93615 0.94307 0.94804 Beta virt. eigenvalues -- 0.95908 0.96223 0.96897 0.97854 0.98422 Beta virt. eigenvalues -- 0.99001 0.99948 1.00940 1.01045 1.01678 Beta virt. eigenvalues -- 1.02140 1.02849 1.03748 1.04101 1.04660 Beta virt. eigenvalues -- 1.04903 1.05838 1.06272 1.06815 1.07177 Beta virt. eigenvalues -- 1.08661 1.09612 1.10056 1.11460 1.11980 Beta virt. eigenvalues -- 1.12303 1.13139 1.13262 1.14079 1.14625 Beta virt. eigenvalues -- 1.15387 1.15997 1.16704 1.18442 1.19174 Beta virt. eigenvalues -- 1.19588 1.20666 1.20733 1.21207 1.22192 Beta virt. eigenvalues -- 1.22444 1.23116 1.23529 1.25217 1.26628 Beta virt. eigenvalues -- 1.26846 1.27559 1.28762 1.29416 1.30186 Beta virt. eigenvalues -- 1.30733 1.31024 1.32083 1.33322 1.33966 Beta virt. eigenvalues -- 1.35529 1.36398 1.37192 1.37619 1.38999 Beta virt. eigenvalues -- 1.39225 1.39559 1.41413 1.42535 1.42649 Beta virt. eigenvalues -- 1.42917 1.43710 1.44788 1.45556 1.46346 Beta virt. eigenvalues -- 1.46591 1.47718 1.48944 1.49121 1.50324 Beta virt. eigenvalues -- 1.51957 1.52854 1.53014 1.53434 1.53855 Beta virt. eigenvalues -- 1.55012 1.55598 1.56356 1.56874 1.57657 Beta virt. eigenvalues -- 1.58060 1.58811 1.60243 1.60809 1.61888 Beta virt. eigenvalues -- 1.62805 1.63351 1.64317 1.64533 1.65579 Beta virt. eigenvalues -- 1.65914 1.66580 1.67244 1.67557 1.68667 Beta virt. eigenvalues -- 1.69496 1.70423 1.70675 1.71119 1.73167 Beta virt. eigenvalues -- 1.73519 1.74123 1.74438 1.74696 1.75576 Beta virt. eigenvalues -- 1.76204 1.77156 1.77581 1.79379 1.80036 Beta virt. eigenvalues -- 1.80517 1.81222 1.81756 1.82828 1.84258 Beta virt. eigenvalues -- 1.85323 1.86241 1.86580 1.86962 1.88188 Beta virt. eigenvalues -- 1.89368 1.90526 1.92047 1.92677 1.94117 Beta virt. eigenvalues -- 1.94889 1.95542 1.96364 1.97869 1.98484 Beta virt. eigenvalues -- 1.98938 2.00991 2.01650 2.03347 2.05293 Beta virt. eigenvalues -- 2.06798 2.07623 2.08257 2.08982 2.09246 Beta virt. eigenvalues -- 2.12131 2.12974 2.13567 2.13875 2.15175 Beta virt. eigenvalues -- 2.15752 2.16345 2.17654 2.18280 2.19254 Beta virt. eigenvalues -- 2.20998 2.22033 2.23431 2.24098 2.24812 Beta virt. eigenvalues -- 2.26791 2.27759 2.28140 2.28446 2.29276 Beta virt. eigenvalues -- 2.32227 2.33334 2.34342 2.35116 2.35815 Beta virt. eigenvalues -- 2.37533 2.39245 2.41480 2.42372 2.43097 Beta virt. eigenvalues -- 2.44543 2.45782 2.47347 2.48525 2.50256 Beta virt. eigenvalues -- 2.53459 2.54590 2.55074 2.56130 2.58238 Beta virt. eigenvalues -- 2.60602 2.61349 2.63915 2.65397 2.66932 Beta virt. eigenvalues -- 2.68779 2.70881 2.73285 2.74786 2.76766 Beta virt. eigenvalues -- 2.78616 2.80277 2.81328 2.83799 2.85635 Beta virt. eigenvalues -- 2.88454 2.88831 2.90820 2.92712 2.94138 Beta virt. eigenvalues -- 2.95019 2.96284 2.99598 3.00713 3.02378 Beta virt. eigenvalues -- 3.03987 3.05466 3.07820 3.09578 3.12708 Beta virt. eigenvalues -- 3.14452 3.16324 3.17041 3.18805 3.18995 Beta virt. eigenvalues -- 3.21334 3.22751 3.25057 3.26082 3.26655 Beta virt. eigenvalues -- 3.29142 3.30602 3.31667 3.31972 3.35836 Beta virt. eigenvalues -- 3.35956 3.36987 3.38314 3.40194 3.40811 Beta virt. eigenvalues -- 3.42309 3.42741 3.44499 3.45101 3.46455 Beta virt. eigenvalues -- 3.47805 3.49523 3.49946 3.51530 3.53368 Beta virt. eigenvalues -- 3.53569 3.56041 3.57250 3.58730 3.59990 Beta virt. eigenvalues -- 3.61091 3.62632 3.63960 3.64684 3.65985 Beta virt. eigenvalues -- 3.67378 3.68065 3.69686 3.71142 3.71559 Beta virt. eigenvalues -- 3.72862 3.73050 3.73956 3.76799 3.77978 Beta virt. eigenvalues -- 3.79504 3.79984 3.82601 3.83524 3.84118 Beta virt. eigenvalues -- 3.86174 3.87887 3.88572 3.91330 3.92646 Beta virt. eigenvalues -- 3.94054 3.94669 3.96221 3.96471 3.97973 Beta virt. eigenvalues -- 3.98806 4.00436 4.00849 4.02674 4.03670 Beta virt. eigenvalues -- 4.04198 4.05054 4.07489 4.08441 4.09363 Beta virt. eigenvalues -- 4.10133 4.11341 4.13303 4.14250 4.14896 Beta virt. eigenvalues -- 4.16753 4.17773 4.19162 4.21109 4.22293 Beta virt. eigenvalues -- 4.23680 4.25383 4.27454 4.28779 4.30825 Beta virt. eigenvalues -- 4.31543 4.33318 4.35836 4.37857 4.38106 Beta virt. eigenvalues -- 4.40531 4.41801 4.41990 4.46321 4.46722 Beta virt. eigenvalues -- 4.48136 4.49267 4.50736 4.53442 4.54141 Beta virt. eigenvalues -- 4.57463 4.59493 4.60340 4.61902 4.62257 Beta virt. eigenvalues -- 4.62836 4.64669 4.65776 4.67260 4.68575 Beta virt. eigenvalues -- 4.69225 4.71621 4.72522 4.74537 4.76976 Beta virt. eigenvalues -- 4.78669 4.79777 4.82604 4.83320 4.84847 Beta virt. eigenvalues -- 4.85913 4.88803 4.90687 4.91827 4.92941 Beta virt. eigenvalues -- 4.95535 4.96733 4.97721 5.00128 5.00753 Beta virt. eigenvalues -- 5.01412 5.05368 5.06255 5.06638 5.07709 Beta virt. eigenvalues -- 5.09437 5.10538 5.13027 5.13617 5.14970 Beta virt. eigenvalues -- 5.17676 5.19970 5.20607 5.22187 5.23824 Beta virt. eigenvalues -- 5.25631 5.29258 5.30492 5.32488 5.33883 Beta virt. eigenvalues -- 5.35635 5.38008 5.38888 5.41777 5.42777 Beta virt. eigenvalues -- 5.47196 5.47858 5.50377 5.53422 5.57090 Beta virt. eigenvalues -- 5.58943 5.60484 5.63928 5.69118 5.71035 Beta virt. eigenvalues -- 5.73244 5.74167 5.75364 5.80627 5.83751 Beta virt. eigenvalues -- 5.85145 5.87847 5.90567 5.92509 5.93586 Beta virt. eigenvalues -- 5.94496 6.00947 6.03569 6.04129 6.10036 Beta virt. eigenvalues -- 6.13608 6.19347 6.25262 6.26785 6.27774 Beta virt. eigenvalues -- 6.32847 6.37232 6.38300 6.42206 6.44239 Beta virt. eigenvalues -- 6.47489 6.48504 6.52939 6.54276 6.55647 Beta virt. eigenvalues -- 6.58526 6.58940 6.61292 6.63965 6.67611 Beta virt. eigenvalues -- 6.67895 6.71900 6.72839 6.74901 6.76903 Beta virt. eigenvalues -- 6.84333 6.88723 6.91091 6.92700 6.98683 Beta virt. eigenvalues -- 7.00397 7.00929 7.03047 7.04348 7.05139 Beta virt. eigenvalues -- 7.06304 7.08371 7.11112 7.11720 7.16614 Beta virt. eigenvalues -- 7.20680 7.26501 7.33480 7.35775 7.38602 Beta virt. eigenvalues -- 7.45313 7.51015 7.53152 7.62710 7.76586 Beta virt. eigenvalues -- 7.79377 7.88868 7.96409 8.08562 8.30271 Beta virt. eigenvalues -- 8.43744 8.58000 14.18681 14.54929 14.93871 Beta virt. eigenvalues -- 15.19321 17.02695 17.27935 17.94179 18.42909 Beta virt. eigenvalues -- 18.80893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.218916 0.433619 0.306246 0.485746 -0.358464 -0.118237 2 H 0.433619 0.389850 -0.019492 0.011579 -0.019996 -0.009201 3 H 0.306246 -0.019492 0.361213 -0.011940 0.030646 0.004357 4 H 0.485746 0.011579 -0.011940 0.370204 -0.056360 -0.026214 5 C -0.358464 -0.019996 0.030646 -0.056360 6.605664 0.313807 6 H -0.118237 -0.009201 0.004357 -0.026214 0.313807 0.592819 7 C 0.024130 -0.043562 -0.020680 0.016343 -0.448126 -0.109170 8 H -0.014293 -0.010349 0.005403 0.001567 -0.034439 0.017056 9 C -0.003974 0.002997 0.007180 -0.003180 0.021763 -0.009955 10 H 0.001941 0.000140 0.002317 0.000415 -0.065026 -0.048228 11 H -0.001488 -0.000165 -0.001438 0.000159 0.030968 0.000216 12 C 0.010493 0.001590 0.003269 0.000798 -0.050407 0.016895 13 H -0.002068 0.000796 -0.004358 -0.000279 -0.010175 -0.001214 14 H 0.005421 0.000157 0.002298 0.000192 -0.003972 0.000323 15 H -0.021428 -0.001387 -0.001935 -0.001251 0.047960 0.009171 16 O 0.079686 0.000421 -0.003491 0.003349 -0.473482 -0.009430 17 O 0.004903 -0.004822 -0.002522 0.000736 -0.095678 -0.005962 18 H 0.017131 -0.002330 0.000830 0.001418 -0.023576 0.004166 19 O -0.003708 0.004755 0.001247 -0.003037 0.142533 0.016922 20 O -0.000425 -0.001056 0.000663 0.000111 0.047137 -0.000529 7 8 9 10 11 12 1 C 0.024130 -0.014293 -0.003974 0.001941 -0.001488 0.010493 2 H -0.043562 -0.010349 0.002997 0.000140 -0.000165 0.001590 3 H -0.020680 0.005403 0.007180 0.002317 -0.001438 0.003269 4 H 0.016343 0.001567 -0.003180 0.000415 0.000159 0.000798 5 C -0.448126 -0.034439 0.021763 -0.065026 0.030968 -0.050407 6 H -0.109170 0.017056 -0.009955 -0.048228 0.000216 0.016895 7 C 6.290714 0.195637 -0.161310 -0.020843 -0.107002 0.039483 8 H 0.195637 0.518250 -0.076977 -0.009271 -0.015109 0.017822 9 C -0.161310 -0.076977 5.771482 0.471755 0.467625 -0.042336 10 H -0.020843 -0.009271 0.471755 0.590622 -0.032654 -0.074083 11 H -0.107002 -0.015109 0.467625 -0.032654 0.490757 -0.065094 12 C 0.039483 0.017822 -0.042336 -0.074083 -0.065094 5.900336 13 H 0.018196 -0.010046 0.022619 0.005337 0.000606 0.362083 14 H -0.008365 0.000759 -0.068479 -0.017049 -0.014396 0.511169 15 H -0.046906 -0.000832 0.032204 -0.008943 0.006472 0.294858 16 O 0.159890 0.012633 0.011639 0.003771 -0.000495 -0.000242 17 O 0.040718 -0.001800 -0.005061 -0.000793 -0.002198 0.000756 18 H -0.015446 0.015551 -0.000667 -0.000523 -0.001658 0.000315 19 O -0.249934 -0.099902 0.040929 0.011922 0.030270 0.003472 20 O -0.114131 0.035012 -0.047559 -0.005801 -0.007733 0.000719 13 14 15 16 17 18 1 C -0.002068 0.005421 -0.021428 0.079686 0.004903 0.017131 2 H 0.000796 0.000157 -0.001387 0.000421 -0.004822 -0.002330 3 H -0.004358 0.002298 -0.001935 -0.003491 -0.002522 0.000830 4 H -0.000279 0.000192 -0.001251 0.003349 0.000736 0.001418 5 C -0.010175 -0.003972 0.047960 -0.473482 -0.095678 -0.023576 6 H -0.001214 0.000323 0.009171 -0.009430 -0.005962 0.004166 7 C 0.018196 -0.008365 -0.046906 0.159890 0.040718 -0.015446 8 H -0.010046 0.000759 -0.000832 0.012633 -0.001800 0.015551 9 C 0.022619 -0.068479 0.032204 0.011639 -0.005061 -0.000667 10 H 0.005337 -0.017049 -0.008943 0.003771 -0.000793 -0.000523 11 H 0.000606 -0.014396 0.006472 -0.000495 -0.002198 -0.001658 12 C 0.362083 0.511169 0.294858 -0.000242 0.000756 0.000315 13 H 0.374655 -0.016837 -0.005799 -0.000342 0.000677 -0.000216 14 H -0.016837 0.433196 -0.019016 0.000191 -0.000035 0.000297 15 H -0.005799 -0.019016 0.402253 -0.002250 0.000339 0.000046 16 O -0.000342 0.000191 -0.002250 8.806363 -0.227670 0.032507 17 O 0.000677 -0.000035 0.000339 -0.227670 8.832911 0.057617 18 H -0.000216 0.000297 0.000046 0.032507 0.057617 0.482790 19 O 0.000035 -0.000125 0.001466 -0.014763 0.039570 0.016871 20 O -0.000999 0.000593 0.000480 0.032251 -0.209938 0.088240 19 20 1 C -0.003708 -0.000425 2 H 0.004755 -0.001056 3 H 0.001247 0.000663 4 H -0.003037 0.000111 5 C 0.142533 0.047137 6 H 0.016922 -0.000529 7 C -0.249934 -0.114131 8 H -0.099902 0.035012 9 C 0.040929 -0.047559 10 H 0.011922 -0.005801 11 H 0.030270 -0.007733 12 C 0.003472 0.000719 13 H 0.000035 -0.000999 14 H -0.000125 0.000593 15 H 0.001466 0.000480 16 O -0.014763 0.032251 17 O 0.039570 -0.209938 18 H 0.016871 0.088240 19 O 8.706611 -0.215755 20 O -0.215755 8.821436 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.012613 -0.001472 0.004754 -0.002202 0.011948 0.000043 2 H -0.001472 0.002324 -0.000657 0.000448 -0.001545 -0.000708 3 H 0.004754 -0.000657 -0.000596 0.000349 -0.002322 -0.000195 4 H -0.002202 0.000448 0.000349 0.000590 0.001409 0.000064 5 C 0.011948 -0.001545 -0.002322 0.001409 -0.005572 -0.001780 6 H 0.000043 -0.000708 -0.000195 0.000064 -0.001780 -0.003074 7 C -0.000860 0.003540 -0.001651 0.000323 -0.001701 0.006028 8 H 0.000087 0.000229 0.000386 -0.000201 0.001080 0.001414 9 C 0.000620 0.000011 -0.000287 0.000150 -0.000054 -0.000803 10 H 0.000123 0.000169 0.000063 -0.000031 0.000696 0.001665 11 H 0.001067 -0.000178 0.000000 0.000113 -0.003329 -0.000484 12 C -0.000961 -0.000623 0.000370 -0.000071 -0.000094 -0.000949 13 H -0.000254 -0.000166 0.000002 -0.000020 0.000189 -0.000042 14 H -0.000455 0.000014 0.000014 -0.000044 0.000145 -0.000008 15 H 0.000644 -0.000150 -0.000118 0.000079 -0.000483 -0.000154 16 O -0.007750 0.000677 -0.000169 -0.000993 -0.001850 0.004246 17 O 0.004314 -0.001760 0.000400 0.000409 0.003023 0.000651 18 H -0.003600 -0.000527 -0.000013 -0.000257 -0.000505 -0.000575 19 O -0.000031 -0.000642 -0.000119 0.000125 -0.008645 0.000831 20 O 0.001202 0.000142 0.000063 0.000177 0.010496 -0.001176 7 8 9 10 11 12 1 C -0.000860 0.000087 0.000620 0.000123 0.001067 -0.000961 2 H 0.003540 0.000229 0.000011 0.000169 -0.000178 -0.000623 3 H -0.001651 0.000386 -0.000287 0.000063 0.000000 0.000370 4 H 0.000323 -0.000201 0.000150 -0.000031 0.000113 -0.000071 5 C -0.001701 0.001080 -0.000054 0.000696 -0.003329 -0.000094 6 H 0.006028 0.001414 -0.000803 0.001665 -0.000484 -0.000949 7 C 0.027485 -0.001869 -0.007068 0.005313 -0.027980 0.001494 8 H -0.001869 0.001400 0.000433 -0.001327 -0.000039 -0.000302 9 C -0.007068 0.000433 0.001079 0.000107 0.000299 0.000703 10 H 0.005313 -0.001327 0.000107 -0.003229 -0.006388 0.003666 11 H -0.027980 -0.000039 0.000299 -0.006388 0.026401 0.002141 12 C 0.001494 -0.000302 0.000703 0.003666 0.002141 -0.004574 13 H -0.000359 -0.000234 0.000573 0.000117 0.000193 -0.000974 14 H 0.004353 -0.000026 -0.000674 0.002037 -0.004029 -0.000897 15 H -0.002848 0.000231 0.000941 -0.000705 0.001962 0.000523 16 O -0.008165 -0.000676 0.002435 -0.000566 0.001870 0.000411 17 O 0.006107 0.004143 -0.002102 0.000364 -0.001112 -0.000313 18 H 0.005174 0.000219 -0.002605 0.000098 -0.000561 -0.000113 19 O -0.014519 -0.002383 0.003938 -0.002474 0.014366 0.000652 20 O -0.002059 -0.000682 0.002468 0.000045 -0.001492 0.000236 13 14 15 16 17 18 1 C -0.000254 -0.000455 0.000644 -0.007750 0.004314 -0.003600 2 H -0.000166 0.000014 -0.000150 0.000677 -0.001760 -0.000527 3 H 0.000002 0.000014 -0.000118 -0.000169 0.000400 -0.000013 4 H -0.000020 -0.000044 0.000079 -0.000993 0.000409 -0.000257 5 C 0.000189 0.000145 -0.000483 -0.001850 0.003023 -0.000505 6 H -0.000042 -0.000008 -0.000154 0.004246 0.000651 -0.000575 7 C -0.000359 0.004353 -0.002848 -0.008165 0.006107 0.005174 8 H -0.000234 -0.000026 0.000231 -0.000676 0.004143 0.000219 9 C 0.000573 -0.000674 0.000941 0.002435 -0.002102 -0.002605 10 H 0.000117 0.002037 -0.000705 -0.000566 0.000364 0.000098 11 H 0.000193 -0.004029 0.001962 0.001870 -0.001112 -0.000561 12 C -0.000974 -0.000897 0.000523 0.000411 -0.000313 -0.000113 13 H 0.000630 -0.000347 0.000750 -0.000004 -0.000004 -0.000040 14 H -0.000347 0.001893 -0.001376 -0.000038 0.000032 0.000001 15 H 0.000750 -0.001376 0.000194 0.000147 -0.000158 -0.000010 16 O -0.000004 -0.000038 0.000147 0.267830 -0.073702 -0.005847 17 O -0.000004 0.000032 -0.000158 -0.073702 0.447813 0.029315 18 H -0.000040 0.000001 -0.000010 -0.005847 0.029315 -0.112406 19 O -0.000012 -0.000584 0.000489 -0.029112 0.019854 -0.002305 20 O 0.000026 0.000057 -0.000039 0.027577 -0.075454 0.021738 19 20 1 C -0.000031 0.001202 2 H -0.000642 0.000142 3 H -0.000119 0.000063 4 H 0.000125 0.000177 5 C -0.008645 0.010496 6 H 0.000831 -0.001176 7 C -0.014519 -0.002059 8 H -0.002383 -0.000682 9 C 0.003938 0.002468 10 H -0.002474 0.000045 11 H 0.014366 -0.001492 12 C 0.000652 0.000236 13 H -0.000012 0.000026 14 H -0.000584 0.000057 15 H 0.000489 -0.000039 16 O -0.029112 0.027577 17 O 0.019854 -0.075454 18 H -0.002305 0.021738 19 O 0.270452 -0.072870 20 O -0.072870 0.451007 Mulliken charges and spin densities: 1 2 1 C -1.064147 -0.005396 2 H 0.266459 -0.000874 3 H 0.340188 0.000274 4 H 0.209644 0.000416 5 C 0.399223 0.001108 6 H 0.362410 0.004994 7 C 0.560367 -0.009261 8 H 0.453328 0.001882 9 C -0.430696 0.000165 10 H 0.194993 -0.000256 11 H 0.222357 0.002819 12 C -0.931899 0.000325 13 H 0.267330 0.000025 14 H 0.193678 0.000068 15 H 0.314499 -0.000080 16 O -0.410536 0.176321 17 O -0.421747 0.361818 18 H 0.326638 -0.072818 19 O -0.429378 0.177010 20 O -0.422713 0.361461 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.247856 -0.005579 5 C 0.761633 0.006101 7 C 1.013696 -0.007379 9 C -0.013346 0.002728 12 C -0.156391 0.000337 16 O -0.410536 0.176321 17 O -0.421747 0.361818 19 O -0.429378 0.177010 20 O -0.096075 0.288643 APT charges: 1 1 C -2.116686 2 H 0.503471 3 H 0.561438 4 H 0.781907 5 C 0.079592 6 H 0.646220 7 C -0.092501 8 H 0.647308 9 C -0.976425 10 H 0.520261 11 H 0.655805 12 C -2.281505 13 H 0.555384 14 H 0.956726 15 H 0.488677 16 O -0.194195 17 O -0.556472 18 H 0.568757 19 O -0.185536 20 O -0.562227 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.269869 5 C 0.725812 7 C 0.554807 9 C 0.199642 12 C -0.280718 16 O -0.194195 17 O -0.556472 19 O -0.185536 20 O 0.006530 Electronic spatial extent (au): = 1309.7453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2377 Y= 1.8424 Z= -0.5835 Tot= 4.6576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3691 YY= -56.9339 ZZ= -54.4771 XY= 1.1280 XZ= -1.6006 YZ= 0.1736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1091 YY= -0.6739 ZZ= 1.7829 XY= 1.1280 XZ= -1.6006 YZ= 0.1736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8093 YYY= 5.8651 ZZZ= 0.9644 XYY= -0.5008 XXY= -7.9036 XXZ= -1.8612 XZZ= 3.8910 YZZ= -1.3205 YYZ= 1.3728 XYZ= -1.0664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -961.4621 YYYY= -545.8458 ZZZZ= -148.7177 XXXY= -4.6599 XXXZ= -10.5311 YYYX= 13.6850 YYYZ= 6.6153 ZZZX= -3.5076 ZZZY= 3.3229 XXYY= -256.7385 XXZZ= -184.6631 YYZZ= -117.7559 XXYZ= 0.1436 YYXZ= 1.6216 ZZXY= -1.0802 N-N= 5.149162835394D+02 E-N=-2.196080992481D+03 KE= 4.946394456124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.980 6.781 109.702 -6.918 7.535 89.565 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00181 -2.03058 -0.72456 -0.67733 2 H(1) 0.00016 0.73237 0.26133 0.24429 3 H(1) -0.00005 -0.23890 -0.08524 -0.07969 4 H(1) 0.00027 1.22861 0.43840 0.40982 5 C(13) 0.00191 2.14845 0.76662 0.71665 6 H(1) -0.00041 -1.81423 -0.64736 -0.60516 7 C(13) -0.00019 -0.21186 -0.07560 -0.07067 8 H(1) -0.00007 -0.32849 -0.11721 -0.10957 9 C(13) -0.00023 -0.25350 -0.09046 -0.08456 10 H(1) 0.00000 -0.01467 -0.00523 -0.00489 11 H(1) 0.00041 1.81567 0.64788 0.60564 12 C(13) 0.00013 0.14309 0.05106 0.04773 13 H(1) 0.00001 0.04216 0.01504 0.01406 14 H(1) -0.00002 -0.09131 -0.03258 -0.03046 15 H(1) 0.00005 0.20408 0.07282 0.06807 16 O(17) 0.02680 -16.24502 -5.79663 -5.41875 17 O(17) -0.01035 6.27486 2.23903 2.09307 18 H(1) -0.02631 -117.58045 -41.95563 -39.22062 19 O(17) 0.02556 -15.49503 -5.52901 -5.16858 20 O(17) -0.00860 5.21621 1.86127 1.73994 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000210 -0.000630 0.000420 2 Atom -0.000063 0.000575 -0.000512 3 Atom 0.001551 0.000103 -0.001653 4 Atom -0.000834 0.004108 -0.003274 5 Atom 0.003068 0.003561 -0.006629 6 Atom 0.006711 -0.001826 -0.004885 7 Atom 0.006957 -0.001857 -0.005100 8 Atom 0.003046 -0.001559 -0.001488 9 Atom 0.005950 -0.002218 -0.003732 10 Atom 0.004209 -0.002497 -0.001712 11 Atom 0.006155 -0.002671 -0.003484 12 Atom 0.002411 -0.000742 -0.001669 13 Atom 0.001716 -0.000806 -0.000910 14 Atom 0.001628 -0.000721 -0.000907 15 Atom 0.001811 -0.000546 -0.001265 16 Atom -0.420098 0.914464 -0.494366 17 Atom -0.729770 1.524761 -0.794991 18 Atom -0.058150 0.138188 -0.080038 19 Atom -0.050174 0.199789 -0.149615 20 Atom -0.197974 0.543027 -0.345054 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005118 0.003000 -0.002422 2 Atom -0.004169 0.003821 -0.004222 3 Atom -0.002493 0.001054 -0.000847 4 Atom -0.003890 0.000478 -0.000941 5 Atom -0.004453 0.003858 0.004143 6 Atom -0.003546 -0.005328 0.002400 7 Atom -0.003244 0.004781 0.000686 8 Atom -0.003906 0.007351 -0.003948 9 Atom -0.002754 -0.001125 0.001576 10 Atom -0.000459 -0.003207 0.000599 11 Atom 0.001414 0.000618 0.000323 12 Atom -0.001294 0.000077 0.000040 13 Atom -0.000772 0.000925 -0.000259 14 Atom -0.000296 -0.000041 0.000035 15 Atom -0.001086 -0.000082 0.000108 16 Atom 0.234382 -0.001998 -0.144146 17 Atom 0.478772 -0.047549 -0.253297 18 Atom 0.086106 0.005266 0.040046 19 Atom 0.530166 0.417678 0.482060 20 Atom 0.932890 0.553176 0.809864 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -0.719 -0.257 -0.240 0.6922 0.7194 -0.0579 1 C(13) Bbb -0.0018 -0.238 -0.085 -0.079 -0.3243 0.3818 0.8655 Bcc 0.0071 0.957 0.342 0.319 0.6447 -0.5803 0.4976 Baa -0.0043 -2.270 -0.810 -0.757 -0.2453 0.5093 0.8249 2 H(1) Bbb -0.0039 -2.090 -0.746 -0.697 0.7870 0.6015 -0.1374 Bcc 0.0082 4.360 1.556 1.454 -0.5661 0.6155 -0.5483 Baa -0.0020 -1.067 -0.381 -0.356 -0.0782 0.2916 0.9533 3 H(1) Bbb -0.0018 -0.939 -0.335 -0.313 0.6275 0.7575 -0.1802 Bcc 0.0038 2.006 0.716 0.669 0.7747 -0.5841 0.2423 Baa -0.0034 -1.810 -0.646 -0.604 0.0194 0.1344 0.9907 4 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.8780 0.4718 -0.0811 Bcc 0.0064 3.394 1.211 1.132 -0.4783 0.8714 -0.1088 Baa -0.0102 -1.365 -0.487 -0.455 -0.3737 -0.3768 0.8476 5 C(13) Bbb 0.0024 0.320 0.114 0.107 0.6398 0.5569 0.5297 Bcc 0.0078 1.045 0.373 0.349 -0.6716 0.7402 0.0330 Baa -0.0072 -3.827 -1.366 -1.277 0.3008 -0.2174 0.9286 6 H(1) Bbb -0.0031 -1.636 -0.584 -0.546 0.3830 0.9192 0.0911 Bcc 0.0102 5.463 1.949 1.822 0.8734 -0.3283 -0.3598 Baa -0.0074 -0.987 -0.352 -0.329 -0.3650 -0.3243 0.8727 7 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 0.1222 0.9126 0.3902 Bcc 0.0094 1.255 0.448 0.419 0.9229 -0.2491 0.2935 Baa -0.0071 -3.797 -1.355 -1.266 -0.5110 0.2294 0.8284 8 H(1) Bbb -0.0038 -2.018 -0.720 -0.673 0.4630 0.8854 0.0404 Bcc 0.0109 5.814 2.075 1.939 0.7242 -0.4042 0.5587 Baa -0.0048 -0.638 -0.228 -0.213 -0.0620 -0.5743 0.8163 9 C(13) Bbb -0.0023 -0.303 -0.108 -0.101 0.3316 0.7596 0.5596 Bcc 0.0070 0.941 0.336 0.314 0.9414 -0.3053 -0.1433 Baa -0.0033 -1.758 -0.627 -0.586 0.3305 -0.4380 0.8360 10 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 0.2440 0.8953 0.3726 Bcc 0.0057 3.024 1.079 1.009 0.9117 -0.0809 -0.4028 Baa -0.0036 -1.920 -0.685 -0.640 -0.0157 -0.3076 0.9514 11 H(1) Bbb -0.0028 -1.506 -0.537 -0.502 -0.1686 0.9387 0.3007 Bcc 0.0064 3.426 1.222 1.143 0.9856 0.1557 0.0666 Baa -0.0017 -0.225 -0.080 -0.075 -0.0573 -0.1218 0.9909 12 C(13) Bbb -0.0012 -0.161 -0.057 -0.054 0.3320 0.9337 0.1340 Bcc 0.0029 0.386 0.138 0.129 0.9415 -0.3367 0.0130 Baa -0.0012 -0.643 -0.229 -0.214 -0.2838 0.0723 0.9562 13 H(1) Bbb -0.0010 -0.546 -0.195 -0.182 0.2690 0.9631 0.0070 Bcc 0.0022 1.189 0.424 0.397 0.9204 -0.2592 0.2928 Baa -0.0009 -0.488 -0.174 -0.163 -0.0066 -0.1911 0.9815 14 H(1) Bbb -0.0008 -0.401 -0.143 -0.134 0.1245 0.9738 0.1905 Bcc 0.0017 0.889 0.317 0.297 0.9922 -0.1234 -0.0174 Baa -0.0013 -0.685 -0.245 -0.229 -0.0497 -0.2151 0.9753 15 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.3624 0.9061 0.2183 Bcc 0.0022 1.194 0.426 0.398 0.9307 -0.3643 -0.0329 Baa -0.5169 37.401 13.346 12.476 -0.3431 0.1496 0.9273 16 O(17) Bbb -0.4514 32.665 11.656 10.896 0.9246 -0.1205 0.3615 Bcc 0.9683 -70.066 -25.001 -23.371 0.1658 0.9814 -0.0969 Baa -0.8294 60.011 21.414 20.018 0.8511 -0.2242 -0.4748 17 O(17) Bbb -0.8200 59.337 21.173 19.793 0.4862 -0.0049 0.8738 Bcc 1.6494 -119.348 -42.586 -39.810 0.1982 0.9745 -0.1048 Baa -0.0977 -52.110 -18.594 -17.382 0.7057 -0.3611 0.6096 18 H(1) Bbb -0.0790 -42.134 -15.035 -14.054 -0.6198 0.1023 0.7781 Bcc 0.1766 94.244 33.629 31.437 0.3433 0.9269 0.1517 Baa -0.5212 37.711 13.456 12.579 -0.6128 -0.0754 0.7867 19 O(17) Bbb -0.4582 33.154 11.830 11.059 -0.5694 0.7324 -0.3734 Bcc 0.9793 -70.864 -25.286 -23.638 0.5480 0.6767 0.4917 Baa -0.8322 60.218 21.487 20.087 0.8609 -0.3955 -0.3201 20 O(17) Bbb -0.8246 59.666 21.290 19.902 0.0638 -0.5403 0.8390 Bcc 1.6568 -119.884 -42.778 -39.989 0.5048 0.7427 0.4400 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134110 -0.000914335 0.000707929 2 1 -0.001991660 -0.000304644 0.003066114 3 1 0.003141908 -0.001352197 0.001140938 4 1 -0.001325578 -0.003589132 -0.001534624 5 6 0.006215367 -0.000654448 0.000809940 6 1 0.000673195 -0.000690676 -0.003269640 7 6 0.003456286 -0.004866273 0.002524352 8 1 -0.000323988 0.000846975 0.002913699 9 6 0.000306844 0.000879253 -0.000595254 10 1 0.000269421 0.000796795 -0.003799683 11 1 0.000865192 0.003786148 0.001253248 12 6 0.000719060 -0.000464559 0.000085386 13 1 0.000795883 -0.000621037 0.003896669 14 1 0.003902483 0.001380313 -0.000971177 15 1 0.000441676 -0.003357026 -0.001426828 16 8 0.002631736 -0.003372326 -0.017089107 17 8 -0.014332996 -0.002657044 0.012706329 18 1 -0.002085738 0.000518539 0.000756283 19 8 0.008519122 0.005002261 -0.013370699 20 8 -0.011744105 0.009633415 0.012196125 ------------------------------------------------------------------- Cartesian Forces: Max 0.017089107 RMS 0.005122368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019510949 RMS 0.003870943 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14913 0.00133 0.00193 0.00197 0.00289 Eigenvalues --- 0.00367 0.02288 0.03226 0.03441 0.03729 Eigenvalues --- 0.03825 0.04190 0.04368 0.04403 0.04514 Eigenvalues --- 0.04593 0.04866 0.05741 0.06591 0.07213 Eigenvalues --- 0.07275 0.08442 0.10952 0.11054 0.12020 Eigenvalues --- 0.12199 0.12815 0.13875 0.14504 0.15961 Eigenvalues --- 0.16032 0.17058 0.20096 0.21190 0.21882 Eigenvalues --- 0.23102 0.23768 0.24190 0.25611 0.28054 Eigenvalues --- 0.28311 0.29597 0.30946 0.32294 0.32702 Eigenvalues --- 0.32907 0.33014 0.33056 0.33284 0.33398 Eigenvalues --- 0.33594 0.33707 0.34002 0.40118 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.65550 -0.65412 0.23609 -0.23301 0.07184 R10 D46 D43 A32 A34 1 -0.07022 0.06064 0.05720 0.04634 -0.03364 RFO step: Lambda0=1.558041751D-09 Lambda=-4.60121099D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03719240 RMS(Int)= 0.00029184 Iteration 2 RMS(Cart)= 0.00040771 RMS(Int)= 0.00004023 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06747 -0.00358 0.00000 -0.01023 -0.01023 2.05723 R2 2.06931 -0.00350 0.00000 -0.01118 -0.01118 2.05813 R3 2.06888 -0.00410 0.00000 -0.01183 -0.01183 2.05705 R4 2.87605 -0.00691 0.00000 -0.01831 -0.01831 2.85774 R5 2.07203 -0.00328 0.00000 -0.00914 -0.00914 2.06289 R6 2.92600 -0.00789 0.00000 -0.01768 -0.01771 2.90829 R7 2.76836 -0.01070 0.00000 -0.03586 -0.03587 2.73249 R8 2.06970 -0.00293 0.00000 -0.00701 -0.00701 2.06270 R9 2.89059 -0.00779 0.00000 -0.02195 -0.02195 2.86864 R10 2.76983 -0.01074 0.00000 -0.03887 -0.03888 2.73095 R11 2.07517 -0.00386 0.00000 -0.01095 -0.01095 2.06421 R12 2.07196 -0.00407 0.00000 -0.01162 -0.01162 2.06034 R13 2.90026 -0.00661 0.00000 -0.02056 -0.02056 2.87970 R14 2.07288 -0.00395 0.00000 -0.01127 -0.01127 2.06161 R15 2.06973 -0.00424 0.00000 -0.01260 -0.01260 2.05713 R16 2.07087 -0.00358 0.00000 -0.01073 -0.01073 2.06013 R17 2.61372 -0.01938 0.00000 -0.05406 -0.05406 2.55966 R18 2.27336 -0.00703 0.00000 -0.02978 -0.02975 2.24361 R19 2.25075 -0.00721 0.00000 -0.02825 -0.02822 2.22253 R20 2.61071 -0.01951 0.00000 -0.05205 -0.05206 2.55865 A1 1.89512 0.00065 0.00000 -0.00058 -0.00062 1.89450 A2 1.89430 0.00070 0.00000 0.00440 0.00441 1.89871 A3 1.92807 -0.00081 0.00000 -0.00535 -0.00537 1.92271 A4 1.89171 0.00071 0.00000 0.00397 0.00398 1.89569 A5 1.93035 -0.00100 0.00000 -0.00632 -0.00634 1.92401 A6 1.92336 -0.00017 0.00000 0.00418 0.00419 1.92755 A7 1.93693 0.00047 0.00000 -0.00065 -0.00079 1.93614 A8 2.01087 -0.00166 0.00000 -0.01239 -0.01237 1.99850 A9 1.93500 0.00083 0.00000 0.00913 0.00914 1.94414 A10 1.90596 0.00013 0.00000 -0.00312 -0.00316 1.90280 A11 1.74878 0.00027 0.00000 0.01358 0.01357 1.76235 A12 1.90818 0.00023 0.00000 -0.00313 -0.00318 1.90500 A13 1.94353 0.00052 0.00000 -0.00759 -0.00767 1.93587 A14 2.00118 -0.00262 0.00000 -0.01056 -0.01058 1.99061 A15 1.87820 0.00027 0.00000 0.00034 0.00032 1.87852 A16 1.93732 0.00066 0.00000 -0.00204 -0.00223 1.93509 A17 1.85704 0.00005 0.00000 0.00795 0.00795 1.86499 A18 1.83655 0.00135 0.00000 0.01493 0.01497 1.85152 A19 1.89300 0.00098 0.00000 -0.00082 -0.00087 1.89213 A20 1.87015 0.00109 0.00000 0.00589 0.00591 1.87606 A21 2.00079 -0.00374 0.00000 -0.01324 -0.01325 1.98754 A22 1.86166 -0.00035 0.00000 0.00317 0.00315 1.86481 A23 1.91960 0.00095 0.00000 0.00083 0.00077 1.92037 A24 1.91307 0.00128 0.00000 0.00535 0.00537 1.91844 A25 1.94776 -0.00072 0.00000 -0.00421 -0.00422 1.94354 A26 1.91755 0.00009 0.00000 0.00500 0.00500 1.92255 A27 1.96019 -0.00094 0.00000 -0.00577 -0.00578 1.95441 A28 1.87762 0.00056 0.00000 0.00408 0.00408 1.88170 A29 1.88548 0.00057 0.00000 -0.00014 -0.00017 1.88531 A30 1.87178 0.00056 0.00000 0.00160 0.00161 1.87339 A31 1.94381 -0.00323 0.00000 -0.00120 -0.00124 1.94257 A32 1.79163 0.00076 0.00000 0.00840 0.00843 1.80006 A33 2.81873 0.00024 0.00000 -0.01134 -0.01133 2.80740 A34 1.92654 -0.00299 0.00000 0.00039 0.00037 1.92692 A35 1.76981 0.00001 0.00000 0.00935 0.00935 1.77917 D1 3.02673 0.00079 0.00000 0.01415 0.01414 3.04086 D2 -1.07927 0.00005 0.00000 -0.00047 -0.00043 -1.07970 D3 1.09933 -0.00025 0.00000 -0.00687 -0.00693 1.09240 D4 -1.15778 0.00042 0.00000 0.00582 0.00584 -1.15194 D5 1.01941 -0.00032 0.00000 -0.00880 -0.00873 1.01068 D6 -3.08517 -0.00062 0.00000 -0.01520 -0.01523 -3.10041 D7 0.93359 0.00055 0.00000 0.00941 0.00941 0.94300 D8 3.11078 -0.00019 0.00000 -0.00521 -0.00516 3.10562 D9 -0.99380 -0.00049 0.00000 -0.01161 -0.01166 -1.00546 D10 0.48078 0.00003 0.00000 -0.01315 -0.01311 0.46767 D11 -1.73717 0.00086 0.00000 0.00512 0.00510 -1.73207 D12 2.50964 0.00053 0.00000 -0.00753 -0.00755 2.50209 D13 2.67402 -0.00050 0.00000 -0.02611 -0.02605 2.64798 D14 0.45608 0.00033 0.00000 -0.00784 -0.00784 0.44824 D15 -1.58030 0.00000 0.00000 -0.02049 -0.02048 -1.60078 D16 -1.71173 -0.00001 0.00000 -0.01333 -0.01332 -1.72505 D17 2.35352 0.00082 0.00000 0.00494 0.00489 2.35840 D18 0.31713 0.00049 0.00000 -0.00770 -0.00775 0.30938 D19 -1.08026 0.00162 0.00000 0.01712 0.01718 -1.06309 D20 -3.12665 0.00061 0.00000 0.00714 0.00708 -3.11956 D21 1.15530 0.00025 0.00000 0.00540 0.00541 1.16071 D22 -1.04574 0.00003 0.00000 -0.02001 -0.01997 -1.06571 D23 -3.04936 -0.00060 0.00000 -0.02629 -0.02625 -3.07561 D24 1.10682 -0.00061 0.00000 -0.02885 -0.02878 1.07804 D25 3.01633 0.00092 0.00000 0.00101 0.00100 3.01733 D26 1.01271 0.00029 0.00000 -0.00527 -0.00527 1.00744 D27 -1.11429 0.00029 0.00000 -0.00782 -0.00781 -1.12210 D28 1.01437 -0.00019 0.00000 -0.01551 -0.01557 0.99880 D29 -0.98925 -0.00082 0.00000 -0.02179 -0.02184 -1.01110 D30 -3.11626 -0.00082 0.00000 -0.02434 -0.02438 -3.14064 D31 -1.57144 -0.00110 0.00000 0.00814 0.00819 -1.56325 D32 0.51342 -0.00033 0.00000 0.00365 0.00360 0.51702 D33 2.57042 0.00109 0.00000 0.01212 0.01215 2.58257 D34 0.97698 -0.00010 0.00000 -0.00909 -0.00909 0.96789 D35 3.05809 0.00021 0.00000 -0.00339 -0.00340 3.05469 D36 -1.14335 0.00036 0.00000 -0.00173 -0.00175 -1.14510 D37 3.11521 -0.00078 0.00000 -0.01911 -0.01910 3.09611 D38 -1.08686 -0.00048 0.00000 -0.01341 -0.01341 -1.10027 D39 0.99488 -0.00033 0.00000 -0.01175 -0.01176 0.98312 D40 -1.12647 0.00010 0.00000 -0.01163 -0.01161 -1.13808 D41 0.95465 0.00041 0.00000 -0.00593 -0.00593 0.94872 D42 3.03639 0.00056 0.00000 -0.00428 -0.00428 3.03211 D43 -1.29148 0.00017 0.00000 0.00025 0.00036 -1.29112 D44 0.24884 0.00008 0.00000 -0.02164 -0.02163 0.22721 D45 -0.07219 0.00032 0.00000 0.02132 0.02130 -0.05089 D46 1.11035 0.00040 0.00000 -0.00127 -0.00137 1.10898 Item Value Threshold Converged? Maximum Force 0.019511 0.000450 NO RMS Force 0.003871 0.000300 NO Maximum Displacement 0.128832 0.001800 NO RMS Displacement 0.037152 0.001200 NO Predicted change in Energy=-2.353096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083882 2.059858 -0.514464 2 1 0 0.513813 1.904333 -1.410963 3 1 0 -1.123136 2.196231 -0.810317 4 1 0 0.257916 2.966361 -0.018121 5 6 0 0.044900 0.870568 0.410689 6 1 0 -0.466632 1.055520 1.357153 7 6 0 -0.460764 -0.456765 -0.181779 8 1 0 -0.390831 -0.449040 -1.271041 9 6 0 -1.858506 -0.842312 0.267728 10 1 0 -1.851047 -0.961838 1.353478 11 1 0 -2.080607 -1.821835 -0.156455 12 6 0 -2.934993 0.156229 -0.140044 13 1 0 -2.931059 0.326751 -1.217583 14 1 0 -3.918964 -0.220275 0.133943 15 1 0 -2.806461 1.119345 0.354292 16 8 0 1.407571 0.699446 0.863095 17 8 0 2.247335 0.479711 -0.176726 18 1 0 2.000037 -0.637974 -0.491730 19 8 0 0.414462 -1.506909 0.286889 20 8 0 1.450414 -1.674915 -0.568587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088641 0.000000 3 H 1.089117 1.767932 0.000000 4 H 1.088545 1.770140 1.768610 0.000000 5 C 1.512252 2.146385 2.147684 2.149792 0.000000 6 H 2.158273 3.056832 2.535773 2.463262 1.091634 7 C 2.566342 2.834693 2.805741 3.501583 1.539002 8 H 2.638408 2.525139 2.783163 3.695355 2.181615 9 C 3.490516 3.998745 3.306915 4.366571 2.564634 10 H 3.967710 4.631375 3.896826 4.664735 2.800209 11 H 4.379797 4.710535 4.182001 5.330539 3.476847 12 C 3.448598 4.070057 2.809572 4.255159 3.113414 13 H 3.406531 3.793850 2.632376 4.309966 3.435598 14 H 4.508580 5.152690 3.814155 5.255864 4.120527 15 H 3.008611 3.841426 2.312916 3.597300 2.862749 16 O 2.443935 2.724316 3.383068 2.690195 1.445969 17 O 2.836459 2.560857 3.835095 3.188474 2.312692 18 H 3.409037 3.084993 4.229471 4.031194 2.629187 19 O 3.689490 3.811712 4.157079 4.486388 2.409210 20 O 4.038010 3.794448 4.654821 4.823537 3.068214 6 7 8 9 10 6 H 0.000000 7 C 2.157627 0.000000 8 H 3.029332 1.091532 0.000000 9 C 2.593440 1.518020 2.162532 0.000000 10 H 2.446702 2.131900 3.046850 1.092335 0.000000 11 H 3.629752 2.118478 2.445856 1.090287 1.752767 12 C 3.023761 2.549375 2.849257 1.523872 2.157688 13 H 3.637825 2.790904 2.656589 2.173299 3.072009 14 H 3.878466 3.480626 3.804476 2.156459 2.512660 15 H 2.546489 2.876420 3.307085 2.180415 2.498501 16 O 1.970664 2.432954 3.017914 3.660429 3.690383 17 O 3.170166 2.865452 3.003335 4.336267 4.606117 18 H 3.517207 2.486855 2.521760 3.937878 4.282584 19 O 2.913388 1.445154 2.048104 2.368214 2.562663 20 O 3.852118 2.299154 2.320861 3.513062 3.886188 11 12 13 14 15 11 H 0.000000 12 C 2.154757 0.000000 13 H 2.542771 1.090955 0.000000 14 H 2.455378 1.088588 1.761198 0.000000 15 H 3.072176 1.090175 1.764801 1.755220 0.000000 16 O 4.423090 4.489903 4.826161 5.454313 4.265356 17 O 4.901898 5.192543 5.284178 6.213674 5.121715 18 H 4.262111 5.010884 5.076738 5.966617 5.187133 19 O 2.553645 3.763927 4.101006 4.522986 4.156452 20 O 3.558026 4.771638 4.860573 5.607116 5.174996 16 17 18 19 20 16 O 0.000000 17 O 1.354516 0.000000 18 H 1.993806 1.187268 0.000000 19 O 2.487223 2.742448 1.968590 0.000000 20 O 2.772930 2.330462 1.176112 1.353981 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098064 2.057393 -0.512542 2 1 0 0.500104 1.908891 -1.409916 3 1 0 -1.138851 2.184596 -0.807090 4 1 0 0.235828 2.966217 -0.015064 5 6 0 0.042726 0.867838 0.410519 6 1 0 -0.469502 1.046486 1.357817 7 6 0 -0.451220 -0.463161 -0.183607 8 1 0 -0.382509 -0.453006 -1.272927 9 6 0 -1.844849 -0.862402 0.266716 10 1 0 -1.835136 -0.983629 1.352260 11 1 0 -2.058295 -1.843249 -0.158846 12 6 0 -2.930986 0.126767 -0.138294 13 1 0 -2.929771 0.299082 -1.215554 14 1 0 -3.911132 -0.259302 0.136095 15 1 0 -2.810879 1.090226 0.357493 16 8 0 1.407403 0.708635 0.861227 17 8 0 2.248074 0.498406 -0.179825 18 1 0 2.010829 -0.621010 -0.496411 19 8 0 0.434209 -1.505899 0.282424 20 8 0 1.470774 -1.662881 -0.574403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2552386 1.3419259 0.9537046 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.2648823700 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 521.2521418387 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001425 0.000195 -0.005806 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -497.832411897 A.U. after 17 cycles NFock= 17 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030160 0.000105958 -0.000075604 2 1 -0.000015503 -0.000000304 -0.000005574 3 1 0.000126371 0.000041271 -0.000062038 4 1 -0.000011430 0.000019829 0.000016701 5 6 -0.000273563 0.000246072 0.000087862 6 1 -0.000134042 0.000035188 -0.000084081 7 6 -0.000232705 0.000089253 -0.000058246 8 1 -0.000093825 0.000006922 -0.000009485 9 6 -0.000127043 -0.000077441 0.000010841 10 1 0.000086397 -0.000015695 0.000008590 11 1 -0.000077243 0.000021856 -0.000059428 12 6 -0.000182606 0.000018604 0.000095880 13 1 0.000041286 0.000050322 0.000003827 14 1 -0.000027066 -0.000042842 -0.000044019 15 1 -0.000077335 -0.000045296 0.000028749 16 8 -0.000592922 0.000110942 0.001163659 17 8 0.001256933 -0.000131763 -0.000842045 18 1 -0.000160947 0.000138929 -0.000504217 19 8 -0.000810882 -0.000089808 0.000953477 20 8 0.001275966 -0.000481995 -0.000624848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275966 RMS 0.000377139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001561596 RMS 0.000259120 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.14913 0.00070 0.00190 0.00197 0.00267 Eigenvalues --- 0.00292 0.02288 0.03226 0.03441 0.03729 Eigenvalues --- 0.03824 0.04181 0.04367 0.04393 0.04511 Eigenvalues --- 0.04593 0.04871 0.05741 0.06590 0.07213 Eigenvalues --- 0.07270 0.08452 0.10960 0.11058 0.12020 Eigenvalues --- 0.12199 0.12814 0.13877 0.14524 0.15964 Eigenvalues --- 0.16042 0.17063 0.20172 0.21190 0.21869 Eigenvalues --- 0.23101 0.23762 0.24192 0.25610 0.28230 Eigenvalues --- 0.28470 0.29618 0.31029 0.32294 0.32702 Eigenvalues --- 0.32906 0.33015 0.33057 0.33295 0.33397 Eigenvalues --- 0.33638 0.33712 0.33992 0.41851 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65545 0.65408 -0.23634 0.23331 -0.07180 R10 D46 D43 A32 A34 1 0.07024 -0.06027 -0.05707 -0.04570 0.03347 RFO step: Lambda0=9.826250924D-12 Lambda=-1.13680567D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04495146 RMS(Int)= 0.00089394 Iteration 2 RMS(Cart)= 0.00115067 RMS(Int)= 0.00028252 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00028252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 0.00000 0.00000 -0.00035 -0.00035 2.05689 R2 2.05813 -0.00010 0.00000 0.00020 0.00020 2.05833 R3 2.05705 0.00002 0.00000 -0.00020 -0.00020 2.05685 R4 2.85774 0.00020 0.00000 0.00000 0.00000 2.85774 R5 2.06289 -0.00001 0.00000 -0.00028 -0.00028 2.06261 R6 2.90829 0.00033 0.00000 0.00446 0.00456 2.91286 R7 2.73249 0.00052 0.00000 0.00003 -0.00002 2.73247 R8 2.06270 0.00000 0.00000 0.00026 0.00026 2.06296 R9 2.86864 0.00037 0.00000 0.00056 0.00056 2.86920 R10 2.73095 0.00054 0.00000 -0.00107 -0.00097 2.72998 R11 2.06421 0.00001 0.00000 -0.00007 -0.00007 2.06414 R12 2.06034 0.00002 0.00000 -0.00028 -0.00028 2.06006 R13 2.87970 0.00014 0.00000 0.00055 0.00055 2.88025 R14 2.06161 0.00000 0.00000 0.00008 0.00008 2.06168 R15 2.05713 0.00003 0.00000 -0.00027 -0.00027 2.05686 R16 2.06013 -0.00003 0.00000 0.00016 0.00016 2.06030 R17 2.55966 0.00156 0.00000 0.00541 0.00532 2.56498 R18 2.24361 0.00019 0.00000 -0.00213 -0.00224 2.24137 R19 2.22253 0.00019 0.00000 0.00003 -0.00005 2.22248 R20 2.55865 0.00156 0.00000 0.00543 0.00552 2.56418 A1 1.89450 -0.00007 0.00000 -0.00086 -0.00087 1.89363 A2 1.89871 0.00001 0.00000 0.00108 0.00108 1.89979 A3 1.92271 -0.00002 0.00000 0.00058 0.00058 1.92329 A4 1.89569 -0.00005 0.00000 0.00027 0.00027 1.89596 A5 1.92401 0.00015 0.00000 -0.00291 -0.00291 1.92110 A6 1.92755 -0.00002 0.00000 0.00184 0.00184 1.92939 A7 1.93614 0.00000 0.00000 -0.00297 -0.00304 1.93310 A8 1.99850 0.00015 0.00000 -0.00224 -0.00234 1.99615 A9 1.94414 -0.00011 0.00000 0.00443 0.00462 1.94876 A10 1.90280 -0.00007 0.00000 -0.00119 -0.00099 1.90180 A11 1.76235 0.00006 0.00000 0.00164 0.00166 1.76401 A12 1.90500 -0.00004 0.00000 0.00076 0.00052 1.90553 A13 1.93587 -0.00011 0.00000 -0.00043 -0.00060 1.93526 A14 1.99061 0.00030 0.00000 -0.00386 -0.00364 1.98696 A15 1.87852 -0.00010 0.00000 0.00573 0.00563 1.88414 A16 1.93509 -0.00007 0.00000 -0.00186 -0.00187 1.93321 A17 1.86499 0.00006 0.00000 0.00255 0.00254 1.86753 A18 1.85152 -0.00010 0.00000 -0.00144 -0.00138 1.85014 A19 1.89213 -0.00017 0.00000 -0.00365 -0.00365 1.88848 A20 1.87606 -0.00015 0.00000 0.00371 0.00371 1.87977 A21 1.98754 0.00049 0.00000 -0.00230 -0.00231 1.98523 A22 1.86481 0.00009 0.00000 0.00182 0.00182 1.86663 A23 1.92037 -0.00012 0.00000 0.00059 0.00058 1.92095 A24 1.91844 -0.00016 0.00000 0.00012 0.00012 1.91856 A25 1.94354 0.00000 0.00000 -0.00024 -0.00024 1.94330 A26 1.92255 -0.00002 0.00000 0.00079 0.00079 1.92334 A27 1.95441 0.00005 0.00000 -0.00033 -0.00033 1.95408 A28 1.88170 0.00001 0.00000 -0.00018 -0.00018 1.88151 A29 1.88531 -0.00002 0.00000 -0.00128 -0.00128 1.88403 A30 1.87339 -0.00002 0.00000 0.00127 0.00127 1.87466 A31 1.94257 0.00031 0.00000 0.00178 0.00122 1.94380 A32 1.80006 -0.00008 0.00000 0.00136 -0.00026 1.79980 A33 2.80740 -0.00009 0.00000 0.00593 0.00445 2.81185 A34 1.92692 0.00027 0.00000 0.00151 0.00113 1.92805 A35 1.77917 0.00009 0.00000 0.00306 0.00181 1.78098 D1 3.04086 -0.00001 0.00000 -0.00179 -0.00181 3.03905 D2 -1.07970 0.00000 0.00000 -0.00749 -0.00735 -1.08706 D3 1.09240 -0.00002 0.00000 -0.00459 -0.00470 1.08770 D4 -1.15194 -0.00002 0.00000 -0.00433 -0.00435 -1.15630 D5 1.01068 -0.00001 0.00000 -0.01004 -0.00990 1.00078 D6 -3.10041 -0.00003 0.00000 -0.00713 -0.00724 -3.10765 D7 0.94300 0.00000 0.00000 -0.00469 -0.00471 0.93829 D8 3.10562 0.00002 0.00000 -0.01039 -0.01026 3.09536 D9 -1.00546 -0.00001 0.00000 -0.00749 -0.00760 -1.01306 D10 0.46767 -0.00011 0.00000 -0.04866 -0.04863 0.41904 D11 -1.73207 -0.00016 0.00000 -0.04270 -0.04271 -1.77478 D12 2.50209 -0.00015 0.00000 -0.04246 -0.04259 2.45950 D13 2.64798 -0.00006 0.00000 -0.05518 -0.05515 2.59283 D14 0.44824 -0.00011 0.00000 -0.04923 -0.04923 0.39901 D15 -1.60078 -0.00010 0.00000 -0.04899 -0.04911 -1.64989 D16 -1.72505 -0.00004 0.00000 -0.05349 -0.05344 -1.77849 D17 2.35840 -0.00009 0.00000 -0.04754 -0.04752 2.31088 D18 0.30938 -0.00008 0.00000 -0.04729 -0.04740 0.26198 D19 -1.06309 -0.00003 0.00000 0.03389 0.03360 -1.02949 D20 -3.11956 -0.00002 0.00000 0.03453 0.03423 -3.08534 D21 1.16071 0.00005 0.00000 0.03481 0.03436 1.19507 D22 -1.06571 -0.00007 0.00000 -0.04029 -0.04032 -1.10603 D23 -3.07561 -0.00001 0.00000 -0.04248 -0.04251 -3.11811 D24 1.07804 -0.00002 0.00000 -0.04381 -0.04383 1.03421 D25 3.01733 -0.00010 0.00000 -0.03509 -0.03508 2.98225 D26 1.00744 -0.00005 0.00000 -0.03728 -0.03727 0.97017 D27 -1.12210 -0.00005 0.00000 -0.03861 -0.03859 -1.16070 D28 0.99880 -0.00008 0.00000 -0.03636 -0.03636 0.96244 D29 -1.01110 -0.00003 0.00000 -0.03856 -0.03855 -1.04965 D30 -3.14064 -0.00003 0.00000 -0.03989 -0.03988 3.10267 D31 -1.56325 0.00014 0.00000 0.02893 0.02938 -1.53388 D32 0.51702 -0.00001 0.00000 0.03280 0.03301 0.55004 D33 2.58257 -0.00011 0.00000 0.03119 0.03140 2.61397 D34 0.96789 -0.00004 0.00000 -0.01390 -0.01390 0.95399 D35 3.05469 -0.00005 0.00000 -0.01377 -0.01377 3.04092 D36 -1.14510 -0.00005 0.00000 -0.01185 -0.01185 -1.15695 D37 3.09611 0.00000 0.00000 -0.01984 -0.01984 3.07627 D38 -1.10027 -0.00001 0.00000 -0.01971 -0.01971 -1.11998 D39 0.98312 -0.00002 0.00000 -0.01779 -0.01779 0.96533 D40 -1.13808 -0.00006 0.00000 -0.01720 -0.01720 -1.15528 D41 0.94872 -0.00007 0.00000 -0.01707 -0.01707 0.93165 D42 3.03211 -0.00008 0.00000 -0.01515 -0.01515 3.01696 D43 -1.29112 -0.00007 0.00000 0.03843 0.03878 -1.25234 D44 0.22721 -0.00012 0.00000 -0.18471 -0.18464 0.04256 D45 -0.05089 0.00008 0.00000 0.15566 0.15566 0.10477 D46 1.10898 -0.00002 0.00000 -0.01046 -0.01044 1.09854 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.169132 0.001800 NO RMS Displacement 0.045255 0.001200 NO Predicted change in Energy=-6.278469D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063032 2.046066 -0.551456 2 1 0 0.569526 1.877205 -1.420993 3 1 0 -1.089936 2.174957 -0.890955 4 1 0 0.256888 2.960985 -0.056202 5 6 0 0.026777 0.870577 0.395680 6 1 0 -0.521167 1.073799 1.317524 7 6 0 -0.467910 -0.463393 -0.197429 8 1 0 -0.405781 -0.451511 -1.287265 9 6 0 -1.861405 -0.858379 0.258031 10 1 0 -1.835231 -1.016331 1.338530 11 1 0 -2.099194 -1.819569 -0.198006 12 6 0 -2.935301 0.163939 -0.095070 13 1 0 -2.935524 0.386806 -1.163060 14 1 0 -3.919935 -0.220269 0.164911 15 1 0 -2.798359 1.101779 0.443793 16 8 0 1.369317 0.695828 0.903468 17 8 0 2.256989 0.496018 -0.103734 18 1 0 1.998486 -0.599712 -0.477026 19 8 0 0.413843 -1.510333 0.264544 20 8 0 1.470517 -1.645971 -0.575831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088457 0.000000 3 H 1.089222 1.767317 0.000000 4 H 1.088440 1.770586 1.768781 0.000000 5 C 1.512252 2.146667 2.145666 2.151035 0.000000 6 H 2.155986 3.055250 2.532474 2.460480 1.091485 7 C 2.566446 2.837566 2.797996 3.503089 1.541417 8 H 2.626174 2.528246 2.742894 3.687788 2.183422 9 C 3.510729 4.026409 3.334135 4.378749 2.563877 10 H 4.011360 4.665873 3.963633 4.705452 2.813620 11 H 4.383380 4.720583 4.177921 5.331503 3.479814 12 C 3.464191 4.120336 2.843061 4.244414 3.084490 13 H 3.373191 3.817486 2.584129 4.247708 3.382149 14 H 4.530470 5.202860 3.854978 5.255009 4.101187 15 H 3.060099 3.927004 2.419084 3.611256 2.834989 16 O 2.447768 2.727350 3.384627 2.699888 1.445959 17 O 2.825881 2.547623 3.826285 3.174700 2.315935 18 H 3.354928 3.011332 4.172347 3.986078 2.609790 19 O 3.679843 3.786910 4.144622 4.485554 2.415730 20 O 3.997938 3.733478 4.610284 4.792385 3.059613 6 7 8 9 10 6 H 0.000000 7 C 2.158907 0.000000 8 H 3.020731 1.091670 0.000000 9 C 2.579161 1.518317 2.161556 0.000000 10 H 2.468977 2.129431 3.042556 1.092296 0.000000 11 H 3.627476 2.121392 2.434279 1.090138 1.753799 12 C 2.941311 2.547949 2.863316 1.524162 2.158333 13 H 3.529075 2.782877 2.667921 2.173411 3.072033 14 H 3.815069 3.479494 3.809405 2.157175 2.521327 15 H 2.439219 2.879570 3.336720 2.180507 2.492902 16 O 1.971861 2.435399 3.044121 3.642761 3.659220 17 O 3.173635 2.890384 3.064132 4.350452 4.594952 18 H 3.517059 2.485934 2.541447 3.937763 4.262300 19 O 2.942915 1.444642 2.049634 2.366820 2.540830 20 O 3.866361 2.301994 2.335245 3.523823 3.871587 11 12 13 14 15 11 H 0.000000 12 C 2.154989 0.000000 13 H 2.549288 1.090996 0.000000 14 H 2.450422 1.088444 1.760997 0.000000 15 H 3.071647 1.090261 1.764079 1.755996 0.000000 16 O 4.423916 4.450811 4.785153 5.418569 4.212555 17 O 4.934285 5.202906 5.300594 6.224117 5.120867 18 H 4.284494 5.007127 5.078220 5.965214 5.172302 19 O 2.573895 3.761553 4.105539 4.522811 4.144092 20 O 3.593845 4.787289 4.887762 5.624793 5.178133 16 17 18 19 20 16 O 0.000000 17 O 1.357329 0.000000 18 H 1.995004 1.186084 0.000000 19 O 2.487630 2.749230 1.972373 0.000000 20 O 2.771749 2.330136 1.176084 1.356903 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061747 2.042164 -0.557201 2 1 0 0.569857 1.875410 -1.427838 3 1 0 -1.089467 2.168941 -0.895022 4 1 0 0.256828 2.957448 -0.061756 5 6 0 0.032231 0.866180 0.388915 6 1 0 -0.514758 1.067452 1.311754 7 6 0 -0.460295 -0.468484 -0.204430 8 1 0 -0.399875 -0.455648 -1.294351 9 6 0 -1.852173 -0.867020 0.252880 10 1 0 -1.823969 -1.025716 1.333219 11 1 0 -2.088450 -1.828416 -0.203509 12 6 0 -2.928965 0.153083 -0.097801 13 1 0 -2.931348 0.376743 -1.165622 14 1 0 -3.912309 -0.233588 0.163409 15 1 0 -2.793353 1.090834 0.441552 16 8 0 1.375951 0.694148 0.894503 17 8 0 2.262527 0.497135 -0.114214 18 1 0 2.005974 -0.598910 -0.487927 19 8 0 0.424578 -1.513733 0.255401 20 8 0 1.480264 -1.646310 -0.586701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2614769 1.3379892 0.9561179 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.1547744710 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 521.1419987093 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001819 0.002747 0.002189 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -497.832354267 A.U. after 19 cycles NFock= 19 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006709 -0.000061170 0.000055662 2 1 0.000002046 0.000051280 -0.000041492 3 1 -0.000193832 -0.000018027 0.000107758 4 1 0.000042448 0.000043530 0.000010130 5 6 -0.000231390 -0.000350034 0.000070965 6 1 0.000310533 -0.000073326 0.000178176 7 6 -0.000019879 0.000371783 -0.000175575 8 1 0.000182202 -0.000052152 -0.000027509 9 6 0.000061715 0.000112508 0.000121507 10 1 -0.000150695 -0.000012415 0.000057251 11 1 0.000097621 -0.000100663 0.000058433 12 6 0.000098646 -0.000013166 -0.000251126 13 1 -0.000137363 -0.000116449 -0.000071307 14 1 -0.000044847 0.000021866 0.000075511 15 1 0.000011538 0.000107690 -0.000104911 16 8 0.000495349 0.000194718 -0.000457064 17 8 -0.000643667 0.000275725 0.000206030 18 1 0.000518905 -0.000534188 0.000559054 19 8 0.000403975 -0.000094733 -0.000293047 20 8 -0.000810014 0.000247224 -0.000078445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810014 RMS 0.000247681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583679 RMS 0.000135415 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.14910 0.00101 0.00197 0.00202 0.00291 Eigenvalues --- 0.00471 0.02288 0.03226 0.03447 0.03728 Eigenvalues --- 0.03824 0.04190 0.04370 0.04399 0.04514 Eigenvalues --- 0.04594 0.04870 0.05737 0.06588 0.07212 Eigenvalues --- 0.07273 0.08399 0.10965 0.11056 0.12020 Eigenvalues --- 0.12199 0.12817 0.13876 0.14524 0.15963 Eigenvalues --- 0.16042 0.17063 0.20168 0.21189 0.21872 Eigenvalues --- 0.23099 0.23760 0.24192 0.25617 0.28232 Eigenvalues --- 0.28470 0.29617 0.31030 0.32294 0.32702 Eigenvalues --- 0.32906 0.33015 0.33058 0.33296 0.33400 Eigenvalues --- 0.33639 0.33713 0.33995 0.41839 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65524 0.65425 -0.23647 0.23347 -0.07297 R10 D46 D43 A32 A34 1 0.07157 -0.05574 -0.05479 -0.04461 0.03516 RFO step: Lambda0=1.449465856D-07 Lambda=-1.54673431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03387972 RMS(Int)= 0.00044724 Iteration 2 RMS(Cart)= 0.00058607 RMS(Int)= 0.00008376 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00003 0.00000 0.00025 0.00025 2.05713 R2 2.05833 0.00015 0.00000 -0.00009 -0.00009 2.05824 R3 2.05685 0.00005 0.00000 0.00020 0.00020 2.05705 R4 2.85774 -0.00006 0.00000 0.00024 0.00024 2.85798 R5 2.06261 -0.00002 0.00000 0.00013 0.00013 2.06273 R6 2.91286 -0.00007 0.00000 -0.00276 -0.00276 2.91010 R7 2.73247 0.00005 0.00000 0.00095 0.00093 2.73340 R8 2.06296 0.00004 0.00000 -0.00014 -0.00014 2.06281 R9 2.86920 0.00003 0.00000 0.00023 0.00023 2.86944 R10 2.72998 -0.00003 0.00000 0.00189 0.00190 2.73188 R11 2.06414 0.00006 0.00000 0.00009 0.00009 2.06423 R12 2.06006 0.00004 0.00000 0.00028 0.00028 2.06034 R13 2.88025 0.00013 0.00000 -0.00002 -0.00002 2.88023 R14 2.06168 0.00004 0.00000 -0.00002 -0.00002 2.06167 R15 2.05686 0.00005 0.00000 0.00029 0.00029 2.05715 R16 2.06030 0.00004 0.00000 -0.00013 -0.00013 2.06017 R17 2.56498 -0.00058 0.00000 -0.00121 -0.00124 2.56374 R18 2.24137 0.00016 0.00000 0.00205 0.00205 2.24342 R19 2.22248 -0.00005 0.00000 0.00050 0.00051 2.22299 R20 2.56418 -0.00057 0.00000 -0.00188 -0.00184 2.56233 A1 1.89363 0.00007 0.00000 0.00048 0.00048 1.89412 A2 1.89979 -0.00005 0.00000 -0.00072 -0.00073 1.89906 A3 1.92329 0.00013 0.00000 -0.00001 -0.00001 1.92328 A4 1.89596 0.00004 0.00000 -0.00030 -0.00030 1.89566 A5 1.92110 -0.00021 0.00000 0.00198 0.00198 1.92308 A6 1.92939 0.00001 0.00000 -0.00142 -0.00142 1.92797 A7 1.93310 -0.00005 0.00000 0.00201 0.00197 1.93507 A8 1.99615 -0.00009 0.00000 0.00191 0.00189 1.99805 A9 1.94876 0.00009 0.00000 -0.00343 -0.00335 1.94541 A10 1.90180 0.00013 0.00000 0.00069 0.00076 1.90256 A11 1.76401 -0.00011 0.00000 -0.00143 -0.00142 1.76259 A12 1.90553 0.00003 0.00000 -0.00008 -0.00021 1.90532 A13 1.93526 0.00015 0.00000 0.00082 0.00077 1.93603 A14 1.98696 -0.00002 0.00000 0.00336 0.00344 1.99041 A15 1.88414 -0.00004 0.00000 -0.00419 -0.00427 1.87987 A16 1.93321 -0.00007 0.00000 0.00086 0.00084 1.93405 A17 1.86753 -0.00006 0.00000 -0.00193 -0.00193 1.86560 A18 1.85014 0.00003 0.00000 0.00055 0.00059 1.85073 A19 1.88848 0.00006 0.00000 0.00279 0.00279 1.89126 A20 1.87977 0.00007 0.00000 -0.00325 -0.00325 1.87652 A21 1.98523 -0.00015 0.00000 0.00240 0.00239 1.98762 A22 1.86663 -0.00006 0.00000 -0.00132 -0.00132 1.86531 A23 1.92095 0.00014 0.00000 0.00015 0.00014 1.92109 A24 1.91856 -0.00005 0.00000 -0.00100 -0.00100 1.91756 A25 1.94330 0.00000 0.00000 -0.00003 -0.00003 1.94326 A26 1.92334 -0.00002 0.00000 -0.00085 -0.00085 1.92248 A27 1.95408 0.00012 0.00000 0.00087 0.00087 1.95495 A28 1.88151 -0.00004 0.00000 -0.00006 -0.00006 1.88145 A29 1.88403 -0.00004 0.00000 0.00088 0.00088 1.88491 A30 1.87466 -0.00003 0.00000 -0.00083 -0.00083 1.87384 A31 1.94380 0.00009 0.00000 0.00011 -0.00008 1.94371 A32 1.79980 0.00001 0.00000 0.00092 0.00046 1.80025 A33 2.81185 -0.00002 0.00000 -0.00185 -0.00226 2.80959 A34 1.92805 0.00002 0.00000 -0.00042 -0.00055 1.92750 A35 1.78098 -0.00001 0.00000 -0.00080 -0.00113 1.77985 D1 3.03905 -0.00003 0.00000 0.00216 0.00215 3.04121 D2 -1.08706 0.00003 0.00000 0.00612 0.00618 -1.08088 D3 1.08770 0.00008 0.00000 0.00469 0.00464 1.09234 D4 -1.15630 0.00001 0.00000 0.00400 0.00400 -1.15230 D5 1.00078 0.00007 0.00000 0.00796 0.00802 1.00879 D6 -3.10765 0.00012 0.00000 0.00653 0.00648 -3.10117 D7 0.93829 -0.00006 0.00000 0.00399 0.00398 0.94227 D8 3.09536 0.00000 0.00000 0.00795 0.00801 3.10337 D9 -1.01306 0.00005 0.00000 0.00652 0.00647 -1.00660 D10 0.41904 0.00022 0.00000 0.03364 0.03365 0.45269 D11 -1.77478 0.00021 0.00000 0.02917 0.02916 -1.74562 D12 2.45950 0.00021 0.00000 0.02928 0.02923 2.48874 D13 2.59283 0.00019 0.00000 0.03822 0.03824 2.63107 D14 0.39901 0.00018 0.00000 0.03374 0.03375 0.43276 D15 -1.64989 0.00018 0.00000 0.03386 0.03382 -1.61607 D16 -1.77849 0.00014 0.00000 0.03684 0.03685 -1.74163 D17 2.31088 0.00013 0.00000 0.03237 0.03236 2.34324 D18 0.26198 0.00013 0.00000 0.03249 0.03243 0.29441 D19 -1.02949 -0.00011 0.00000 -0.02293 -0.02303 -1.05252 D20 -3.08534 -0.00004 0.00000 -0.02299 -0.02310 -3.10844 D21 1.19507 -0.00014 0.00000 -0.02305 -0.02320 1.17187 D22 -1.10603 0.00019 0.00000 0.03253 0.03254 -1.07349 D23 -3.11811 0.00019 0.00000 0.03433 0.03434 -3.08378 D24 1.03421 0.00031 0.00000 0.03638 0.03639 1.07060 D25 2.98225 0.00007 0.00000 0.02809 0.02809 3.01034 D26 0.97017 0.00007 0.00000 0.02988 0.02989 1.00006 D27 -1.16070 0.00019 0.00000 0.03193 0.03194 -1.12875 D28 0.96244 0.00016 0.00000 0.02963 0.02962 0.99205 D29 -1.04965 0.00016 0.00000 0.03143 0.03142 -1.01823 D30 3.10267 0.00028 0.00000 0.03348 0.03347 3.13614 D31 -1.53388 -0.00010 0.00000 -0.02043 -0.02028 -1.55415 D32 0.55004 0.00002 0.00000 -0.02274 -0.02268 0.52735 D33 2.61397 -0.00007 0.00000 -0.02243 -0.02236 2.59161 D34 0.95399 0.00007 0.00000 0.00849 0.00849 0.96247 D35 3.04092 0.00001 0.00000 0.00782 0.00782 3.04874 D36 -1.15695 0.00003 0.00000 0.00678 0.00678 -1.15018 D37 3.07627 0.00015 0.00000 0.01390 0.01390 3.09017 D38 -1.11998 0.00008 0.00000 0.01323 0.01323 -1.10675 D39 0.96533 0.00011 0.00000 0.01219 0.01219 0.97751 D40 -1.15528 0.00013 0.00000 0.01177 0.01177 -1.14351 D41 0.93165 0.00006 0.00000 0.01111 0.01111 0.94276 D42 3.01696 0.00009 0.00000 0.01006 0.01006 3.02702 D43 -1.25234 0.00008 0.00000 -0.02193 -0.02180 -1.27414 D44 0.04256 0.00015 0.00000 0.09726 0.09727 0.13983 D45 0.10477 -0.00017 0.00000 -0.07800 -0.07801 0.02677 D46 1.09854 0.00009 0.00000 0.00285 0.00283 1.10136 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.128708 0.001800 NO RMS Displacement 0.033866 0.001200 NO Predicted change in Energy=-8.034332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075241 2.057162 -0.523892 2 1 0 0.531236 1.897214 -1.413625 3 1 0 -1.111227 2.193538 -0.831185 4 1 0 0.262376 2.965274 -0.027628 5 6 0 0.041031 0.871194 0.407368 6 1 0 -0.480514 1.062036 1.347079 7 6 0 -0.463528 -0.457509 -0.185451 8 1 0 -0.397247 -0.448439 -1.274993 9 6 0 -1.859981 -0.846026 0.266914 10 1 0 -1.847180 -0.973855 1.351676 11 1 0 -2.084932 -1.821899 -0.164126 12 6 0 -2.937998 0.156063 -0.128982 13 1 0 -2.934603 0.338646 -1.204577 14 1 0 -3.921422 -0.224937 0.140765 15 1 0 -2.810554 1.113975 0.375683 16 8 0 1.398420 0.697147 0.875793 17 8 0 2.253603 0.483351 -0.155475 18 1 0 1.997439 -0.625554 -0.493229 19 8 0 0.413829 -1.507987 0.280003 20 8 0 1.456060 -1.666903 -0.572664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088588 0.000000 3 H 1.089172 1.767690 0.000000 4 H 1.088545 1.770319 1.768635 0.000000 5 C 1.512377 2.146867 2.147163 2.150207 0.000000 6 H 2.157558 3.056575 2.534351 2.462523 1.091552 7 C 2.566882 2.835964 2.804379 3.502469 1.539956 8 H 2.635503 2.526537 2.772503 3.693841 2.182626 9 C 3.498453 4.008429 3.317440 4.372318 2.565622 10 H 3.980526 4.641852 3.916489 4.676477 2.803794 11 H 4.383538 4.715653 4.185308 5.333433 3.478372 12 C 3.459120 4.088704 2.825152 4.259616 3.110257 13 H 3.404788 3.805900 2.627688 4.301751 3.425839 14 H 4.521377 5.171636 3.832871 5.264026 4.119904 15 H 3.029979 3.870743 2.347275 3.610106 2.862077 16 O 2.445493 2.726464 3.383975 2.692799 1.446450 17 O 2.834806 2.559004 3.834502 3.184537 2.315748 18 H 3.390267 3.059614 4.210143 4.015131 2.622759 19 O 3.687238 3.804939 4.154735 4.486384 2.411577 20 O 4.026900 3.776963 4.643362 4.814459 3.066710 6 7 8 9 10 6 H 0.000000 7 C 2.158229 0.000000 8 H 3.027165 1.091594 0.000000 9 C 2.590441 1.518441 2.162208 0.000000 10 H 2.452070 2.131634 3.045941 1.092342 0.000000 11 H 3.629735 2.119190 2.443092 1.090287 1.753100 12 C 3.006455 2.550032 2.852048 1.524152 2.158459 13 H 3.613419 2.789031 2.657562 2.173372 3.072389 14 H 3.866697 3.481026 3.804488 2.156665 2.515882 15 H 2.524955 2.879751 3.315104 2.181060 2.497936 16 O 1.971204 2.434402 3.026989 3.656404 3.681390 17 O 3.173002 2.875572 3.024658 4.343642 4.605581 18 H 3.517804 2.485825 2.525282 3.937781 4.278561 19 O 2.922930 1.445650 2.049024 2.368243 2.558504 20 O 3.857829 2.301605 2.326515 3.517792 3.885203 11 12 13 14 15 11 H 0.000000 12 C 2.154366 0.000000 13 H 2.544098 1.090987 0.000000 14 H 2.452741 1.088599 1.761074 0.000000 15 H 3.072015 1.090194 1.764581 1.755534 0.000000 16 O 4.422755 4.484068 4.819911 5.448965 4.259028 17 O 4.912956 5.201975 5.295190 6.222569 5.130838 18 H 4.266767 5.010204 5.075504 5.966185 5.186306 19 O 2.557264 3.764449 4.101954 4.523274 4.156980 20 O 3.567850 4.777846 4.868210 5.612982 5.180410 16 17 18 19 20 16 O 0.000000 17 O 1.356672 0.000000 18 H 1.995641 1.187168 0.000000 19 O 2.487368 2.745876 1.970888 0.000000 20 O 2.773100 2.331033 1.176354 1.355929 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082765 2.054360 -0.525258 2 1 0 0.523555 1.898849 -1.415884 3 1 0 -1.119929 2.184811 -0.831148 4 1 0 0.250027 2.964027 -0.028582 5 6 0 0.041755 0.868266 0.404776 6 1 0 -0.479757 1.055133 1.345303 7 6 0 -0.455579 -0.462896 -0.188632 8 1 0 -0.390704 -0.452443 -1.278246 9 6 0 -1.849121 -0.860172 0.265101 10 1 0 -1.834211 -0.988903 1.349729 11 1 0 -2.068763 -1.836982 -0.166551 12 6 0 -2.933605 0.135807 -0.128550 13 1 0 -2.932635 0.319379 -1.203982 14 1 0 -3.914396 -0.251316 0.142062 15 1 0 -2.811269 1.094007 0.376831 16 8 0 1.400740 0.701922 0.871366 17 8 0 2.255908 0.494180 -0.161150 18 1 0 2.005966 -0.615931 -0.499599 19 8 0 0.428623 -1.508525 0.274781 20 8 0 1.470729 -1.660430 -0.579317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2563957 1.3385539 0.9532931 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.9992020200 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 520.9864571817 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001351 -0.001993 -0.000795 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. SCF Done: E(UwB97XD) = -497.832432078 A.U. after 19 cycles NFock= 19 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018608 -0.000000902 0.000002011 2 1 0.000010534 -0.000005897 0.000002440 3 1 -0.000017115 -0.000011606 0.000002388 4 1 0.000001000 0.000000579 0.000003578 5 6 0.000018174 0.000003108 -0.000019364 6 1 -0.000014264 -0.000007755 0.000016315 7 6 0.000008008 -0.000022638 0.000000566 8 1 0.000012559 0.000008546 -0.000001093 9 6 0.000013516 -0.000013315 -0.000028609 10 1 -0.000001073 0.000007634 -0.000000221 11 1 0.000007837 -0.000007993 0.000000636 12 6 0.000018427 0.000004028 0.000001852 13 1 0.000006064 0.000004639 -0.000005560 14 1 -0.000000042 0.000001152 0.000003145 15 1 0.000030072 0.000026829 0.000002847 16 8 0.000031325 -0.000036093 -0.000027520 17 8 -0.000132200 0.000057910 -0.000050049 18 1 0.000117669 -0.000015850 0.000164452 19 8 0.000026251 -0.000013387 -0.000013140 20 8 -0.000118134 0.000021011 -0.000054674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164452 RMS 0.000039244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127566 RMS 0.000029995 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.14912 0.00081 0.00197 0.00203 0.00293 Eigenvalues --- 0.00492 0.02289 0.03228 0.03447 0.03729 Eigenvalues --- 0.03824 0.04184 0.04369 0.04395 0.04512 Eigenvalues --- 0.04594 0.04870 0.05740 0.06590 0.07213 Eigenvalues --- 0.07273 0.08438 0.10967 0.11057 0.12020 Eigenvalues --- 0.12199 0.12816 0.13876 0.14526 0.15964 Eigenvalues --- 0.16042 0.17065 0.20171 0.21191 0.21880 Eigenvalues --- 0.23102 0.23771 0.24193 0.25616 0.28235 Eigenvalues --- 0.28484 0.29622 0.31022 0.32294 0.32702 Eigenvalues --- 0.32907 0.33015 0.33058 0.33295 0.33398 Eigenvalues --- 0.33637 0.33715 0.33997 0.41879 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65537 0.65410 -0.23659 0.23329 -0.07241 R10 D46 D43 A32 A34 1 0.07081 -0.05809 -0.05622 -0.04516 0.03423 RFO step: Lambda0=7.672595032D-09 Lambda=-3.83580472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310639 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00002661 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00001 0.00000 0.00002 0.00002 2.05715 R2 2.05824 0.00001 0.00000 -0.00005 -0.00005 2.05819 R3 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R4 2.85798 -0.00001 0.00000 -0.00003 -0.00003 2.85795 R5 2.06273 0.00002 0.00000 0.00008 0.00008 2.06281 R6 2.91010 -0.00005 0.00000 -0.00017 -0.00016 2.90994 R7 2.73340 -0.00004 0.00000 0.00007 0.00008 2.73347 R8 2.06281 0.00000 0.00000 -0.00006 -0.00006 2.06275 R9 2.86944 -0.00008 0.00000 -0.00020 -0.00020 2.86924 R10 2.73188 -0.00003 0.00000 -0.00011 -0.00010 2.73178 R11 2.06423 0.00000 0.00000 0.00002 0.00002 2.06425 R12 2.06034 0.00000 0.00000 -0.00002 -0.00002 2.06032 R13 2.88023 -0.00002 0.00000 -0.00004 -0.00004 2.88019 R14 2.06167 0.00000 0.00000 0.00001 0.00001 2.06167 R15 2.05715 0.00000 0.00000 -0.00002 -0.00002 2.05713 R16 2.06017 0.00003 0.00000 0.00007 0.00007 2.06024 R17 2.56374 -0.00007 0.00000 -0.00021 -0.00022 2.56352 R18 2.24342 -0.00001 0.00000 0.00031 0.00029 2.24372 R19 2.22299 0.00004 0.00000 0.00034 0.00032 2.22331 R20 2.56233 -0.00007 0.00000 0.00011 0.00011 2.56245 A1 1.89412 0.00001 0.00000 0.00002 0.00002 1.89413 A2 1.89906 0.00000 0.00000 0.00004 0.00004 1.89910 A3 1.92328 -0.00001 0.00000 -0.00042 -0.00042 1.92286 A4 1.89566 0.00001 0.00000 0.00011 0.00011 1.89576 A5 1.92308 -0.00002 0.00000 0.00015 0.00015 1.92323 A6 1.92797 0.00001 0.00000 0.00011 0.00011 1.92808 A7 1.93507 0.00001 0.00000 0.00032 0.00032 1.93539 A8 1.99805 -0.00003 0.00000 -0.00006 -0.00006 1.99798 A9 1.94541 0.00002 0.00000 -0.00015 -0.00015 1.94526 A10 1.90256 0.00000 0.00000 -0.00010 -0.00009 1.90247 A11 1.76259 0.00000 0.00000 0.00022 0.00022 1.76281 A12 1.90532 0.00001 0.00000 -0.00020 -0.00020 1.90512 A13 1.93603 0.00002 0.00000 -0.00025 -0.00026 1.93577 A14 1.99041 -0.00011 0.00000 -0.00060 -0.00059 1.98981 A15 1.87987 0.00003 0.00000 0.00011 0.00012 1.87999 A16 1.93405 0.00004 0.00000 0.00059 0.00059 1.93464 A17 1.86560 -0.00001 0.00000 0.00008 0.00008 1.86568 A18 1.85073 0.00004 0.00000 0.00012 0.00011 1.85084 A19 1.89126 0.00003 0.00000 -0.00045 -0.00045 1.89081 A20 1.87652 0.00004 0.00000 0.00050 0.00050 1.87702 A21 1.98762 -0.00013 0.00000 -0.00026 -0.00026 1.98736 A22 1.86531 -0.00002 0.00000 0.00009 0.00009 1.86541 A23 1.92109 0.00002 0.00000 -0.00045 -0.00045 1.92064 A24 1.91756 0.00006 0.00000 0.00060 0.00060 1.91816 A25 1.94326 0.00000 0.00000 0.00013 0.00013 1.94339 A26 1.92248 0.00001 0.00000 0.00013 0.00013 1.92262 A27 1.95495 -0.00003 0.00000 -0.00039 -0.00039 1.95456 A28 1.88145 0.00000 0.00000 0.00016 0.00016 1.88161 A29 1.88491 0.00000 0.00000 -0.00008 -0.00008 1.88482 A30 1.87384 0.00001 0.00000 0.00007 0.00007 1.87391 A31 1.94371 -0.00007 0.00000 -0.00066 -0.00068 1.94303 A32 1.80025 0.00001 0.00000 -0.00049 -0.00058 1.79967 A33 2.80959 0.00002 0.00000 -0.00061 -0.00070 2.80889 A34 1.92750 -0.00005 0.00000 -0.00017 -0.00019 1.92730 A35 1.77985 -0.00003 0.00000 0.00005 -0.00003 1.77981 D1 3.04121 0.00001 0.00000 -0.00110 -0.00110 3.04011 D2 -1.08088 -0.00001 0.00000 -0.00102 -0.00102 -1.08189 D3 1.09234 -0.00001 0.00000 -0.00146 -0.00146 1.09088 D4 -1.15230 0.00001 0.00000 -0.00125 -0.00125 -1.15355 D5 1.00879 -0.00001 0.00000 -0.00117 -0.00116 1.00763 D6 -3.10117 -0.00001 0.00000 -0.00161 -0.00161 -3.10278 D7 0.94227 0.00001 0.00000 -0.00095 -0.00095 0.94132 D8 3.10337 -0.00001 0.00000 -0.00087 -0.00086 3.10250 D9 -1.00660 -0.00001 0.00000 -0.00131 -0.00131 -1.00791 D10 0.45269 0.00001 0.00000 0.00057 0.00057 0.45327 D11 -1.74562 0.00003 0.00000 0.00046 0.00046 -1.74516 D12 2.48874 0.00002 0.00000 0.00060 0.00060 2.48933 D13 2.63107 -0.00001 0.00000 0.00088 0.00087 2.63195 D14 0.43276 0.00002 0.00000 0.00077 0.00076 0.43352 D15 -1.61607 0.00001 0.00000 0.00090 0.00090 -1.61517 D16 -1.74163 0.00000 0.00000 0.00098 0.00099 -1.74065 D17 2.34324 0.00002 0.00000 0.00087 0.00088 2.34411 D18 0.29441 0.00001 0.00000 0.00101 0.00101 0.29542 D19 -1.05252 0.00003 0.00000 -0.00017 -0.00018 -1.05269 D20 -3.10844 0.00001 0.00000 -0.00059 -0.00060 -3.10904 D21 1.17187 0.00000 0.00000 -0.00051 -0.00052 1.17135 D22 -1.07349 0.00000 0.00000 -0.00359 -0.00359 -1.07708 D23 -3.08378 -0.00002 0.00000 -0.00372 -0.00373 -3.08750 D24 1.07060 -0.00004 0.00000 -0.00468 -0.00468 1.06592 D25 3.01034 0.00003 0.00000 -0.00326 -0.00325 3.00709 D26 1.00006 0.00001 0.00000 -0.00339 -0.00339 0.99666 D27 -1.12875 -0.00001 0.00000 -0.00435 -0.00434 -1.13310 D28 0.99205 0.00000 0.00000 -0.00371 -0.00371 0.98835 D29 -1.01823 -0.00001 0.00000 -0.00385 -0.00385 -1.02208 D30 3.13614 -0.00003 0.00000 -0.00480 -0.00480 3.13134 D31 -1.55415 -0.00003 0.00000 -0.00090 -0.00088 -1.55504 D32 0.52735 0.00000 0.00000 -0.00110 -0.00108 0.52627 D33 2.59161 0.00006 0.00000 -0.00032 -0.00031 2.59130 D34 0.96247 0.00001 0.00000 0.00078 0.00078 0.96326 D35 3.04874 0.00002 0.00000 0.00115 0.00115 3.04989 D36 -1.15018 0.00002 0.00000 0.00107 0.00107 -1.14911 D37 3.09017 -0.00002 0.00000 -0.00033 -0.00033 3.08984 D38 -1.10675 -0.00001 0.00000 0.00004 0.00004 -1.10671 D39 0.97751 -0.00001 0.00000 -0.00004 -0.00004 0.97748 D40 -1.14351 0.00000 0.00000 -0.00012 -0.00012 -1.14363 D41 0.94276 0.00001 0.00000 0.00024 0.00024 0.94300 D42 3.02702 0.00002 0.00000 0.00017 0.00017 3.02719 D43 -1.27414 0.00000 0.00000 -0.00790 -0.00789 -1.28203 D44 0.13983 0.00004 0.00000 0.04438 0.04437 0.18421 D45 0.02677 -0.00003 0.00000 -0.04316 -0.04316 -0.01640 D46 1.10136 -0.00001 0.00000 0.00659 0.00659 1.10796 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011607 0.001800 NO RMS Displacement 0.003108 0.001200 NO Predicted change in Energy=-1.921888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077136 2.056503 -0.525352 2 1 0 0.531031 1.896869 -1.413999 3 1 0 -1.112795 2.191194 -0.834402 4 1 0 0.258439 2.965318 -0.028990 5 6 0 0.039644 0.870983 0.406393 6 1 0 -0.482565 1.061378 1.345872 7 6 0 -0.463246 -0.458291 -0.186350 8 1 0 -0.395590 -0.449430 -1.275777 9 6 0 -1.859845 -0.846883 0.265149 10 1 0 -1.846517 -0.977462 1.349590 11 1 0 -2.086159 -1.821361 -0.168296 12 6 0 -2.936625 0.158038 -0.126827 13 1 0 -2.933913 0.343976 -1.201854 14 1 0 -3.920437 -0.221991 0.142828 15 1 0 -2.806794 1.114191 0.380641 16 8 0 1.397104 0.698212 0.875212 17 8 0 2.251882 0.484533 -0.156265 18 1 0 2.002063 -0.628069 -0.487087 19 8 0 0.414166 -1.508003 0.280557 20 8 0 1.456857 -1.667213 -0.571589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088596 0.000000 3 H 1.089148 1.767688 0.000000 4 H 1.088545 1.770349 1.768683 0.000000 5 C 1.512363 2.146562 2.147241 2.150272 0.000000 6 H 2.157805 3.056519 2.535206 2.462584 1.091593 7 C 2.566747 2.835928 2.803864 3.502383 1.539874 8 H 2.635194 2.526430 2.771658 3.693607 2.182341 9 C 3.497513 4.007992 3.316174 4.371101 2.564970 10 H 3.981339 4.642406 3.917722 4.677268 2.804277 11 H 4.381951 4.714520 4.182312 5.331871 3.478221 12 C 3.455383 4.087173 2.821479 4.254272 3.106573 13 H 3.398761 3.802935 2.619868 4.293967 3.421437 14 H 4.517628 5.169995 3.829007 5.258466 4.116589 15 H 3.026518 3.869676 2.346465 3.604182 2.856926 16 O 2.445387 2.725316 3.383987 2.693308 1.446492 17 O 2.834014 2.556935 3.833225 3.185013 2.315151 18 H 3.395800 3.065683 4.215591 4.020262 2.626128 19 O 3.687352 3.805040 4.154371 4.486721 2.411571 20 O 4.027571 3.777497 4.643219 4.815699 3.067144 6 7 8 9 10 6 H 0.000000 7 C 2.158118 0.000000 8 H 3.027070 1.091561 0.000000 9 C 2.589657 1.518336 2.162514 0.000000 10 H 2.453008 2.131218 3.045744 1.092355 0.000000 11 H 3.629657 2.119465 2.442690 1.090275 1.753161 12 C 3.001213 2.549707 2.854113 1.524129 2.158125 13 H 3.607587 2.789099 2.660459 2.173445 3.072213 14 H 3.861777 3.480857 3.806405 2.156733 2.515583 15 H 2.517241 2.878610 3.317007 2.180794 2.497199 16 O 1.971437 2.434197 3.026150 3.656120 3.681575 17 O 3.172754 2.874325 3.022367 4.342414 4.604552 18 H 3.519566 2.489381 2.530352 3.940568 4.278671 19 O 2.922455 1.445597 2.049014 2.368215 2.556363 20 O 3.857878 2.301455 2.326034 3.517610 3.883164 11 12 13 14 15 11 H 0.000000 12 C 2.154770 0.000000 13 H 2.544722 1.090991 0.000000 14 H 2.453439 1.088588 1.761170 0.000000 15 H 3.072151 1.090233 1.764562 1.755601 0.000000 16 O 4.423831 4.480745 4.816367 5.446045 4.253281 17 O 4.912830 5.198853 5.292021 6.219820 5.125909 18 H 4.270730 5.013820 5.081301 5.969733 5.187825 19 O 2.559548 3.764233 4.103291 4.523448 4.154576 20 O 3.569225 4.778288 4.870418 5.613764 5.178964 16 17 18 19 20 16 O 0.000000 17 O 1.356558 0.000000 18 H 1.995208 1.187323 0.000000 19 O 2.487401 2.745581 1.971035 0.000000 20 O 2.773452 2.331216 1.176525 1.355989 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086452 2.053691 -0.525626 2 1 0 0.521902 1.899555 -1.415114 3 1 0 -1.123355 2.181497 -0.833428 4 1 0 0.243223 2.964175 -0.028371 5 6 0 0.039647 0.867761 0.404380 6 1 0 -0.482916 1.053196 1.344654 7 6 0 -0.454476 -0.464219 -0.189659 8 1 0 -0.388013 -0.453403 -1.279141 9 6 0 -1.847831 -0.863260 0.262745 10 1 0 -1.832459 -0.995213 1.346992 11 1 0 -2.067721 -1.838721 -0.171796 12 6 0 -2.932074 0.134575 -0.126754 13 1 0 -2.931787 0.321986 -1.201528 14 1 0 -3.912903 -0.252745 0.143394 15 1 0 -2.808460 1.090930 0.381884 16 8 0 1.398776 0.703929 0.871568 17 8 0 2.253970 0.497681 -0.161077 18 1 0 2.011656 -0.616204 -0.493160 19 8 0 0.430797 -1.508352 0.274915 20 8 0 1.473700 -1.659050 -0.578518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2562200 1.3395507 0.9536420 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.0513256914 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 521.0385765331 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000077 -0.000629 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.832432257 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012845 -0.000005250 0.000000738 2 1 -0.000001491 0.000007857 0.000002031 3 1 -0.000016905 -0.000002781 0.000010454 4 1 -0.000001266 0.000003497 0.000005183 5 6 -0.000006037 -0.000015376 0.000009164 6 1 0.000020340 0.000008815 0.000000428 7 6 0.000006071 0.000034335 -0.000019308 8 1 -0.000004194 -0.000012719 -0.000003697 9 6 -0.000005043 0.000007141 0.000022091 10 1 -0.000003870 -0.000014395 0.000000049 11 1 -0.000005105 0.000000619 -0.000007600 12 6 -0.000000096 -0.000000368 -0.000014347 13 1 -0.000009231 -0.000008106 -0.000004755 14 1 -0.000004025 -0.000002903 -0.000005451 15 1 -0.000007032 0.000002772 -0.000014173 16 8 0.000029888 -0.000004661 -0.000048546 17 8 0.000044937 -0.000029433 0.000141540 18 1 -0.000130410 0.000047010 -0.000147398 19 8 0.000063939 -0.000001621 -0.000051177 20 8 0.000016685 -0.000014431 0.000124773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147398 RMS 0.000039748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070586 RMS 0.000015300 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14913 0.00155 0.00197 0.00203 0.00295 Eigenvalues --- 0.00472 0.02290 0.03229 0.03449 0.03728 Eigenvalues --- 0.03825 0.04180 0.04369 0.04394 0.04511 Eigenvalues --- 0.04594 0.04869 0.05741 0.06590 0.07213 Eigenvalues --- 0.07272 0.08451 0.10971 0.11058 0.12020 Eigenvalues --- 0.12199 0.12815 0.13876 0.14526 0.15963 Eigenvalues --- 0.16040 0.17068 0.20171 0.21191 0.21889 Eigenvalues --- 0.23102 0.23774 0.24194 0.25619 0.28237 Eigenvalues --- 0.28498 0.29627 0.31018 0.32294 0.32702 Eigenvalues --- 0.32907 0.33015 0.33058 0.33296 0.33398 Eigenvalues --- 0.33636 0.33716 0.34001 0.41893 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65548 0.65401 -0.23668 0.23305 -0.07220 R10 D46 D43 A32 A34 1 0.07041 -0.05935 -0.05673 -0.04536 0.03384 RFO step: Lambda0=1.637122590D-09 Lambda=-1.96639818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172395 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R2 2.05819 0.00001 0.00000 0.00004 0.00004 2.05823 R3 2.05705 0.00000 0.00000 0.00001 0.00001 2.05706 R4 2.85795 0.00000 0.00000 0.00001 0.00001 2.85797 R5 2.06281 -0.00001 0.00000 -0.00002 -0.00002 2.06279 R6 2.90994 0.00001 0.00000 0.00001 0.00002 2.90996 R7 2.73347 0.00001 0.00000 -0.00006 -0.00006 2.73341 R8 2.06275 0.00000 0.00000 0.00003 0.00003 2.06279 R9 2.86924 0.00003 0.00000 0.00007 0.00007 2.86931 R10 2.73178 0.00001 0.00000 0.00006 0.00006 2.73184 R11 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R12 2.06032 0.00000 0.00000 0.00002 0.00002 2.06034 R13 2.88019 0.00002 0.00000 0.00003 0.00003 2.88022 R14 2.06167 0.00000 0.00000 0.00000 0.00000 2.06168 R15 2.05713 0.00000 0.00000 0.00002 0.00002 2.05715 R16 2.06024 0.00000 0.00000 -0.00001 -0.00001 2.06023 R17 2.56352 -0.00006 0.00000 -0.00008 -0.00008 2.56344 R18 2.24372 0.00000 0.00000 -0.00006 -0.00006 2.24366 R19 2.22331 -0.00003 0.00000 -0.00021 -0.00022 2.22309 R20 2.56245 -0.00007 0.00000 -0.00019 -0.00019 2.56226 A1 1.89413 0.00001 0.00000 0.00003 0.00003 1.89417 A2 1.89910 0.00000 0.00000 -0.00002 -0.00002 1.89908 A3 1.92286 0.00001 0.00000 0.00020 0.00020 1.92306 A4 1.89576 0.00000 0.00000 -0.00003 -0.00003 1.89574 A5 1.92323 -0.00002 0.00000 -0.00016 -0.00016 1.92307 A6 1.92808 0.00000 0.00000 -0.00003 -0.00003 1.92805 A7 1.93539 -0.00001 0.00000 -0.00014 -0.00014 1.93525 A8 1.99798 0.00000 0.00000 -0.00001 -0.00001 1.99797 A9 1.94526 0.00002 0.00000 0.00013 0.00013 1.94538 A10 1.90247 0.00001 0.00000 0.00007 0.00007 1.90254 A11 1.76281 -0.00001 0.00000 -0.00014 -0.00014 1.76267 A12 1.90512 0.00000 0.00000 0.00009 0.00009 1.90521 A13 1.93577 0.00001 0.00000 0.00018 0.00018 1.93595 A14 1.98981 0.00002 0.00000 0.00018 0.00018 1.99000 A15 1.87999 -0.00002 0.00000 -0.00011 -0.00010 1.87988 A16 1.93464 -0.00002 0.00000 -0.00026 -0.00026 1.93439 A17 1.86568 0.00000 0.00000 -0.00008 -0.00008 1.86560 A18 1.85084 0.00000 0.00000 0.00005 0.00005 1.85090 A19 1.89081 -0.00001 0.00000 0.00024 0.00024 1.89105 A20 1.87702 0.00000 0.00000 -0.00017 -0.00017 1.87685 A21 1.98736 0.00002 0.00000 0.00002 0.00002 1.98738 A22 1.86541 0.00000 0.00000 -0.00005 -0.00004 1.86536 A23 1.92064 0.00001 0.00000 0.00023 0.00023 1.92087 A24 1.91816 -0.00002 0.00000 -0.00027 -0.00027 1.91789 A25 1.94339 0.00000 0.00000 -0.00008 -0.00008 1.94331 A26 1.92262 0.00000 0.00000 -0.00005 -0.00005 1.92256 A27 1.95456 0.00002 0.00000 0.00020 0.00020 1.95475 A28 1.88161 -0.00001 0.00000 -0.00007 -0.00007 1.88154 A29 1.88482 -0.00001 0.00000 0.00002 0.00002 1.88484 A30 1.87391 0.00000 0.00000 -0.00002 -0.00002 1.87389 A31 1.94303 0.00002 0.00000 0.00031 0.00030 1.94334 A32 1.79967 -0.00001 0.00000 0.00028 0.00026 1.79993 A33 2.80889 0.00001 0.00000 0.00047 0.00044 2.80933 A34 1.92730 0.00001 0.00000 0.00004 0.00003 1.92734 A35 1.77981 0.00000 0.00000 0.00002 0.00000 1.77981 D1 3.04011 0.00000 0.00000 0.00035 0.00035 3.04046 D2 -1.08189 0.00000 0.00000 0.00032 0.00032 -1.08157 D3 1.09088 0.00001 0.00000 0.00053 0.00053 1.09141 D4 -1.15355 0.00000 0.00000 0.00042 0.00042 -1.15314 D5 1.00763 0.00001 0.00000 0.00039 0.00039 1.00802 D6 -3.10278 0.00001 0.00000 0.00060 0.00060 -3.10218 D7 0.94132 -0.00001 0.00000 0.00026 0.00026 0.94158 D8 3.10250 0.00000 0.00000 0.00023 0.00023 3.10274 D9 -1.00791 0.00000 0.00000 0.00045 0.00045 -1.00746 D10 0.45327 0.00001 0.00000 0.00031 0.00031 0.45357 D11 -1.74516 0.00001 0.00000 0.00036 0.00036 -1.74480 D12 2.48933 0.00001 0.00000 0.00025 0.00025 2.48958 D13 2.63195 0.00001 0.00000 0.00017 0.00017 2.63211 D14 0.43352 0.00001 0.00000 0.00022 0.00021 0.43374 D15 -1.61517 0.00000 0.00000 0.00011 0.00011 -1.61506 D16 -1.74065 0.00000 0.00000 0.00008 0.00008 -1.74057 D17 2.34411 0.00000 0.00000 0.00012 0.00013 2.34424 D18 0.29542 0.00000 0.00000 0.00002 0.00002 0.29544 D19 -1.05269 0.00000 0.00000 -0.00018 -0.00018 -1.05287 D20 -3.10904 0.00001 0.00000 0.00001 0.00001 -3.10903 D21 1.17135 0.00000 0.00000 -0.00003 -0.00004 1.17131 D22 -1.07708 0.00001 0.00000 0.00198 0.00198 -1.07510 D23 -3.08750 0.00001 0.00000 0.00200 0.00200 -3.08550 D24 1.06592 0.00003 0.00000 0.00246 0.00246 1.06837 D25 3.00709 -0.00001 0.00000 0.00180 0.00180 3.00889 D26 0.99666 -0.00001 0.00000 0.00182 0.00182 0.99848 D27 -1.13310 0.00001 0.00000 0.00227 0.00227 -1.13082 D28 0.98835 0.00000 0.00000 0.00199 0.00199 0.99033 D29 -1.02208 0.00000 0.00000 0.00201 0.00201 -1.02007 D30 3.13134 0.00002 0.00000 0.00247 0.00247 3.13381 D31 -1.55504 0.00000 0.00000 0.00016 0.00016 -1.55488 D32 0.52627 0.00001 0.00000 0.00028 0.00028 0.52655 D33 2.59130 -0.00002 0.00000 -0.00003 -0.00003 2.59127 D34 0.96326 0.00000 0.00000 0.00067 0.00067 0.96393 D35 3.04989 -0.00001 0.00000 0.00049 0.00049 3.05038 D36 -1.14911 0.00000 0.00000 0.00056 0.00056 -1.14854 D37 3.08984 0.00001 0.00000 0.00116 0.00116 3.09100 D38 -1.10671 0.00000 0.00000 0.00098 0.00098 -1.10573 D39 0.97748 0.00001 0.00000 0.00105 0.00105 0.97853 D40 -1.14363 0.00001 0.00000 0.00108 0.00108 -1.14256 D41 0.94300 0.00000 0.00000 0.00090 0.00090 0.94390 D42 3.02719 0.00000 0.00000 0.00097 0.00097 3.02816 D43 -1.28203 0.00001 0.00000 0.00382 0.00382 -1.27820 D44 0.18421 -0.00004 0.00000 -0.02224 -0.02224 0.16197 D45 -0.01640 0.00003 0.00000 0.02197 0.02197 0.00557 D46 1.10796 0.00002 0.00000 -0.00358 -0.00357 1.10438 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007306 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-9.823758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076682 2.056799 -0.524229 2 1 0 0.530522 1.897344 -1.413567 3 1 0 -1.112643 2.191968 -0.832130 4 1 0 0.259697 2.965314 -0.027853 5 6 0 0.040424 0.870941 0.407056 6 1 0 -0.481154 1.061295 1.346881 7 6 0 -0.463227 -0.458006 -0.185798 8 1 0 -0.396091 -0.449095 -1.275274 9 6 0 -1.859834 -0.846378 0.265991 10 1 0 -1.846959 -0.975355 1.350626 11 1 0 -2.085551 -1.821614 -0.166085 12 6 0 -2.936979 0.157261 -0.128327 13 1 0 -2.934364 0.340524 -1.203814 14 1 0 -3.920646 -0.222544 0.142213 15 1 0 -2.807630 1.114725 0.376775 16 8 0 1.398019 0.697691 0.875204 17 8 0 2.252546 0.483949 -0.156411 18 1 0 1.999566 -0.626958 -0.490397 19 8 0 0.414120 -1.508077 0.280521 20 8 0 1.456434 -1.667295 -0.571926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088597 0.000000 3 H 1.089170 1.767728 0.000000 4 H 1.088549 1.770341 1.768685 0.000000 5 C 1.512370 2.146710 2.147151 2.150261 0.000000 6 H 2.157702 3.056556 2.534815 2.462527 1.091581 7 C 2.566748 2.835951 2.803899 3.502383 1.539883 8 H 2.635450 2.526561 2.772190 3.693820 2.182493 9 C 3.497502 4.007833 3.315978 4.371242 2.565164 10 H 3.980317 4.641721 3.916067 4.676225 2.803810 11 H 4.382455 4.714943 4.183181 5.332352 3.478234 12 C 3.456339 4.086966 2.821980 4.256054 3.108199 13 H 3.402026 3.804354 2.623863 4.298189 3.424267 14 H 4.518364 5.169842 3.829372 5.259908 4.117757 15 H 3.026118 3.867955 2.344117 3.605122 2.858629 16 O 2.445471 2.725837 3.383974 2.693214 1.446459 17 O 2.834511 2.558025 3.833853 3.185144 2.315328 18 H 3.393302 3.063075 4.212952 4.018147 2.624378 19 O 3.687391 3.805308 4.154435 4.486665 2.411511 20 O 4.027604 3.777873 4.643466 4.815523 3.066942 6 7 8 9 10 6 H 0.000000 7 C 2.158171 0.000000 8 H 3.027245 1.091579 0.000000 9 C 2.590038 1.518374 2.162378 0.000000 10 H 2.452220 2.131424 3.045870 1.092353 0.000000 11 H 3.629644 2.119376 2.443028 1.090285 1.753138 12 C 3.004096 2.549766 2.852941 1.524146 2.158302 13 H 3.611619 2.789359 2.659217 2.173402 3.072321 14 H 3.863881 3.480917 3.805665 2.156719 2.515386 15 H 2.521200 2.878576 3.315166 2.180943 2.497941 16 O 1.971289 2.434255 3.026302 3.656350 3.681711 17 O 3.172749 2.874642 3.022864 4.342795 4.605071 18 H 3.518488 2.487302 2.527219 3.938938 4.278610 19 O 2.922381 1.445628 2.048995 2.368316 2.557615 20 O 3.857625 2.301428 2.326061 3.517619 3.884249 11 12 13 14 15 11 H 0.000000 12 C 2.154600 0.000000 13 H 2.544053 1.090992 0.000000 14 H 2.453496 1.088598 1.761132 0.000000 15 H 3.072162 1.090227 1.764571 1.755595 0.000000 16 O 4.423397 4.482337 4.818654 5.447229 4.255565 17 O 4.912719 5.199874 5.293549 6.220660 5.127139 18 H 4.268555 5.011544 5.078252 5.967634 5.185998 19 O 2.558538 3.764355 4.102794 4.523485 4.155481 20 O 3.568498 4.777852 4.869263 5.613403 5.178987 16 17 18 19 20 16 O 0.000000 17 O 1.356515 0.000000 18 H 1.995350 1.187291 0.000000 19 O 2.487392 2.745704 1.970869 0.000000 20 O 2.773221 2.331158 1.176410 1.355889 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085618 2.053999 -0.525019 2 1 0 0.521604 1.899650 -1.415245 3 1 0 -1.122828 2.182523 -0.831559 4 1 0 0.245208 2.964200 -0.028001 5 6 0 0.040577 0.867905 0.404776 6 1 0 -0.481171 1.053672 1.345425 7 6 0 -0.454793 -0.463738 -0.189004 8 1 0 -0.388997 -0.453142 -1.278547 9 6 0 -1.848219 -0.862035 0.263970 10 1 0 -1.833201 -0.992150 1.348442 11 1 0 -2.067859 -1.838282 -0.168953 12 6 0 -2.932571 0.134760 -0.127949 13 1 0 -2.932453 0.319253 -1.203228 14 1 0 -3.913335 -0.251979 0.143305 15 1 0 -2.809090 1.092502 0.378093 16 8 0 1.399858 0.703288 0.871145 17 8 0 2.254597 0.496483 -0.161708 18 1 0 2.008723 -0.615726 -0.496665 19 8 0 0.430162 -1.508393 0.275096 20 8 0 1.472526 -1.659611 -0.578746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2563017 1.3392239 0.9535176 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.0383298149 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 521.0255821235 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000069 0.000200 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.832433177 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000031 0.000000935 0.000001629 2 1 0.000000857 0.000001569 0.000003091 3 1 0.000000467 0.000001444 0.000000234 4 1 -0.000000868 -0.000000252 0.000003381 5 6 0.000001658 0.000000805 0.000002327 6 1 -0.000001995 -0.000001619 0.000000377 7 6 0.000001244 -0.000001321 0.000000390 8 1 0.000001552 0.000001636 -0.000000254 9 6 -0.000001632 0.000000229 -0.000003176 10 1 -0.000001185 -0.000001763 -0.000002794 11 1 0.000000409 0.000000229 -0.000003576 12 6 -0.000000750 -0.000001460 -0.000001036 13 1 0.000001561 0.000000668 -0.000002075 14 1 0.000000332 -0.000001377 -0.000004226 15 1 -0.000001481 -0.000003281 -0.000001068 16 8 -0.000005274 0.000000213 0.000006280 17 8 0.000003023 -0.000002191 -0.000001185 18 1 0.000000931 0.000002960 0.000001650 19 8 -0.000001953 0.000001930 0.000000258 20 8 0.000003136 0.000000647 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000002045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005789 RMS 0.000001307 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14913 0.00156 0.00197 0.00203 0.00294 Eigenvalues --- 0.00512 0.02290 0.03230 0.03454 0.03728 Eigenvalues --- 0.03825 0.04184 0.04370 0.04396 0.04512 Eigenvalues --- 0.04594 0.04868 0.05740 0.06590 0.07213 Eigenvalues --- 0.07275 0.08448 0.10970 0.11058 0.12020 Eigenvalues --- 0.12198 0.12817 0.13876 0.14526 0.15964 Eigenvalues --- 0.16041 0.17067 0.20168 0.21191 0.21895 Eigenvalues --- 0.23102 0.23781 0.24194 0.25622 0.28237 Eigenvalues --- 0.28493 0.29627 0.31031 0.32294 0.32702 Eigenvalues --- 0.32907 0.33015 0.33058 0.33297 0.33399 Eigenvalues --- 0.33637 0.33717 0.34003 0.41873 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65547 0.65398 -0.23673 0.23308 -0.07236 R10 D46 D43 A32 A34 1 0.07058 -0.05888 -0.05641 -0.04526 0.03403 RFO step: Lambda0=2.732143678D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008761 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R2 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R4 2.85797 0.00000 0.00000 0.00000 0.00000 2.85797 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.90996 0.00000 0.00000 0.00000 0.00000 2.90996 R7 2.73341 0.00000 0.00000 0.00000 0.00000 2.73341 R8 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R9 2.86931 0.00000 0.00000 0.00001 0.00001 2.86932 R10 2.73184 0.00000 0.00000 -0.00001 -0.00001 2.73183 R11 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R12 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R13 2.88022 0.00000 0.00000 -0.00001 -0.00001 2.88021 R14 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R17 2.56344 0.00001 0.00000 0.00001 0.00001 2.56345 R18 2.24366 0.00000 0.00000 0.00000 0.00000 2.24366 R19 2.22309 0.00000 0.00000 -0.00002 -0.00002 2.22308 R20 2.56226 0.00000 0.00000 0.00001 0.00001 2.56227 A1 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A2 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A3 1.92306 0.00000 0.00000 -0.00001 -0.00001 1.92305 A4 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A5 1.92307 0.00000 0.00000 0.00001 0.00001 1.92308 A6 1.92805 0.00000 0.00000 0.00000 0.00000 1.92805 A7 1.93525 0.00000 0.00000 0.00000 0.00000 1.93525 A8 1.99797 0.00000 0.00000 0.00000 0.00000 1.99796 A9 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A10 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A11 1.76267 0.00000 0.00000 0.00000 0.00000 1.76267 A12 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A13 1.93595 0.00000 0.00000 -0.00001 -0.00001 1.93594 A14 1.99000 0.00000 0.00000 0.00002 0.00002 1.99001 A15 1.87988 0.00000 0.00000 0.00000 0.00000 1.87988 A16 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A17 1.86560 0.00000 0.00000 0.00001 0.00001 1.86561 A18 1.85090 0.00000 0.00000 -0.00001 -0.00001 1.85088 A19 1.89105 0.00000 0.00000 -0.00001 -0.00001 1.89104 A20 1.87685 0.00000 0.00000 -0.00001 -0.00001 1.87684 A21 1.98738 0.00001 0.00000 0.00002 0.00002 1.98740 A22 1.86536 0.00000 0.00000 0.00000 0.00000 1.86536 A23 1.92087 0.00000 0.00000 -0.00001 -0.00001 1.92086 A24 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A25 1.94331 0.00000 0.00000 0.00001 0.00001 1.94331 A26 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A27 1.95475 0.00000 0.00000 -0.00001 -0.00001 1.95475 A28 1.88154 0.00000 0.00000 0.00000 0.00000 1.88153 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A31 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A32 1.79993 0.00000 0.00000 0.00000 0.00000 1.79993 A33 2.80933 0.00000 0.00000 0.00000 0.00000 2.80933 A34 1.92734 0.00000 0.00000 0.00001 0.00001 1.92734 A35 1.77981 0.00000 0.00000 0.00000 0.00000 1.77981 D1 3.04046 0.00000 0.00000 -0.00001 -0.00001 3.04044 D2 -1.08157 0.00000 0.00000 -0.00001 -0.00001 -1.08159 D3 1.09141 0.00000 0.00000 -0.00002 -0.00002 1.09139 D4 -1.15314 0.00000 0.00000 -0.00001 -0.00001 -1.15315 D5 1.00802 0.00000 0.00000 -0.00001 -0.00001 1.00801 D6 -3.10218 0.00000 0.00000 -0.00002 -0.00002 -3.10220 D7 0.94158 0.00000 0.00000 0.00000 0.00000 0.94158 D8 3.10274 0.00000 0.00000 0.00000 0.00000 3.10273 D9 -1.00746 0.00000 0.00000 -0.00001 -0.00001 -1.00747 D10 0.45357 0.00000 0.00000 -0.00002 -0.00002 0.45356 D11 -1.74480 0.00000 0.00000 -0.00002 -0.00002 -1.74482 D12 2.48958 0.00000 0.00000 -0.00001 -0.00001 2.48957 D13 2.63211 0.00000 0.00000 -0.00001 -0.00001 2.63210 D14 0.43374 0.00000 0.00000 -0.00002 -0.00002 0.43372 D15 -1.61506 0.00000 0.00000 -0.00001 -0.00001 -1.61507 D16 -1.74057 0.00000 0.00000 -0.00001 -0.00001 -1.74058 D17 2.34424 0.00000 0.00000 -0.00001 -0.00001 2.34423 D18 0.29544 0.00000 0.00000 -0.00001 -0.00001 0.29543 D19 -1.05287 0.00000 0.00000 0.00001 0.00001 -1.05286 D20 -3.10903 0.00000 0.00000 0.00000 0.00000 -3.10902 D21 1.17131 0.00000 0.00000 0.00000 0.00000 1.17131 D22 -1.07510 0.00000 0.00000 -0.00011 -0.00011 -1.07521 D23 -3.08550 0.00000 0.00000 -0.00010 -0.00010 -3.08560 D24 1.06837 0.00000 0.00000 -0.00011 -0.00011 1.06827 D25 3.00889 0.00000 0.00000 -0.00011 -0.00011 3.00877 D26 0.99848 0.00000 0.00000 -0.00010 -0.00010 0.99838 D27 -1.13082 0.00000 0.00000 -0.00011 -0.00011 -1.13093 D28 0.99033 0.00000 0.00000 -0.00011 -0.00011 0.99022 D29 -1.02007 0.00000 0.00000 -0.00010 -0.00010 -1.02017 D30 3.13381 0.00000 0.00000 -0.00011 -0.00011 3.13370 D31 -1.55488 0.00000 0.00000 0.00000 0.00000 -1.55487 D32 0.52655 0.00000 0.00000 -0.00001 -0.00001 0.52654 D33 2.59127 0.00000 0.00000 -0.00001 -0.00001 2.59126 D34 0.96393 0.00000 0.00000 -0.00011 -0.00011 0.96381 D35 3.05038 0.00000 0.00000 -0.00011 -0.00011 3.05027 D36 -1.14854 0.00000 0.00000 -0.00012 -0.00012 -1.14866 D37 3.09100 0.00000 0.00000 -0.00011 -0.00011 3.09089 D38 -1.10573 0.00000 0.00000 -0.00011 -0.00011 -1.10584 D39 0.97853 0.00000 0.00000 -0.00011 -0.00011 0.97842 D40 -1.14256 0.00000 0.00000 -0.00012 -0.00012 -1.14267 D41 0.94390 0.00000 0.00000 -0.00012 -0.00012 0.94378 D42 3.02816 0.00000 0.00000 -0.00012 -0.00012 3.02804 D43 -1.27820 0.00000 0.00000 0.00002 0.00002 -1.27819 D44 0.16197 0.00000 0.00000 -0.00010 -0.00010 0.16186 D45 0.00557 0.00000 0.00000 0.00010 0.00010 0.00567 D46 1.10438 0.00000 0.00000 -0.00001 -0.00001 1.10437 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-8.162624D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5124 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5399 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4465 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5184 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4456 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5241 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3565 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1873 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1764 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8092 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.183 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6176 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1839 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4691 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8815 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.4751 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.4623 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0075 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.9933 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.1604 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.922 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.0184 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.7094 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8323 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.8911 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0485 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.3491 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5355 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.8682 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8773 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0577 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8873 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3433 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.1549 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.9992 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.804 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9935 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.366 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3449 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.1283 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.9628 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.4283 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.9757 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.2053 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -61.9697 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 62.5334 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.0698 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.7552 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -177.7417 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.9487 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.7737 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -57.7232 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 25.9877 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -99.9699 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 142.6426 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 150.8089 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 24.8512 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -92.5363 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -99.7273 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 134.3151 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 16.9275 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -60.3252 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -178.1343 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 67.111 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -61.5988 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -176.7863 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 61.2133 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 172.3965 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 57.209 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -64.7914 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 56.742 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -58.4455 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 179.5541 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -89.0878 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 30.169 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 148.4691 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 55.2288 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 174.7741 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -65.8066 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.101 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -63.3537 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 56.0656 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.4637 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 54.0815 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 173.5008 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -73.2357 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 9.28 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 0.3193 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) 63.2765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076682 2.056799 -0.524229 2 1 0 0.530522 1.897344 -1.413567 3 1 0 -1.112643 2.191968 -0.832130 4 1 0 0.259697 2.965314 -0.027853 5 6 0 0.040424 0.870941 0.407056 6 1 0 -0.481154 1.061295 1.346881 7 6 0 -0.463227 -0.458006 -0.185798 8 1 0 -0.396091 -0.449095 -1.275274 9 6 0 -1.859834 -0.846378 0.265991 10 1 0 -1.846959 -0.975355 1.350626 11 1 0 -2.085551 -1.821614 -0.166085 12 6 0 -2.936979 0.157261 -0.128327 13 1 0 -2.934364 0.340524 -1.203814 14 1 0 -3.920646 -0.222544 0.142213 15 1 0 -2.807630 1.114725 0.376775 16 8 0 1.398019 0.697691 0.875204 17 8 0 2.252546 0.483949 -0.156411 18 1 0 1.999566 -0.626958 -0.490397 19 8 0 0.414120 -1.508077 0.280521 20 8 0 1.456434 -1.667295 -0.571926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088597 0.000000 3 H 1.089170 1.767728 0.000000 4 H 1.088549 1.770341 1.768685 0.000000 5 C 1.512370 2.146710 2.147151 2.150261 0.000000 6 H 2.157702 3.056556 2.534815 2.462527 1.091581 7 C 2.566748 2.835951 2.803899 3.502383 1.539883 8 H 2.635450 2.526561 2.772190 3.693820 2.182493 9 C 3.497502 4.007833 3.315978 4.371242 2.565164 10 H 3.980317 4.641721 3.916067 4.676225 2.803810 11 H 4.382455 4.714943 4.183181 5.332352 3.478234 12 C 3.456339 4.086966 2.821980 4.256054 3.108199 13 H 3.402026 3.804354 2.623863 4.298189 3.424267 14 H 4.518364 5.169842 3.829372 5.259908 4.117757 15 H 3.026118 3.867955 2.344117 3.605122 2.858629 16 O 2.445471 2.725837 3.383974 2.693214 1.446459 17 O 2.834511 2.558025 3.833853 3.185144 2.315328 18 H 3.393302 3.063075 4.212952 4.018147 2.624378 19 O 3.687391 3.805308 4.154435 4.486665 2.411511 20 O 4.027604 3.777873 4.643466 4.815523 3.066942 6 7 8 9 10 6 H 0.000000 7 C 2.158171 0.000000 8 H 3.027245 1.091579 0.000000 9 C 2.590038 1.518374 2.162378 0.000000 10 H 2.452220 2.131424 3.045870 1.092353 0.000000 11 H 3.629644 2.119376 2.443028 1.090285 1.753138 12 C 3.004096 2.549766 2.852941 1.524146 2.158302 13 H 3.611619 2.789359 2.659217 2.173402 3.072321 14 H 3.863881 3.480917 3.805665 2.156719 2.515386 15 H 2.521200 2.878576 3.315166 2.180943 2.497941 16 O 1.971289 2.434255 3.026302 3.656350 3.681711 17 O 3.172749 2.874642 3.022864 4.342795 4.605071 18 H 3.518488 2.487302 2.527219 3.938938 4.278610 19 O 2.922381 1.445628 2.048995 2.368316 2.557615 20 O 3.857625 2.301428 2.326061 3.517619 3.884249 11 12 13 14 15 11 H 0.000000 12 C 2.154600 0.000000 13 H 2.544053 1.090992 0.000000 14 H 2.453496 1.088598 1.761132 0.000000 15 H 3.072162 1.090227 1.764571 1.755595 0.000000 16 O 4.423397 4.482337 4.818654 5.447229 4.255565 17 O 4.912719 5.199874 5.293549 6.220660 5.127139 18 H 4.268555 5.011544 5.078252 5.967634 5.185998 19 O 2.558538 3.764355 4.102794 4.523485 4.155481 20 O 3.568498 4.777852 4.869263 5.613403 5.178987 16 17 18 19 20 16 O 0.000000 17 O 1.356515 0.000000 18 H 1.995350 1.187291 0.000000 19 O 2.487392 2.745704 1.970869 0.000000 20 O 2.773221 2.331158 1.176410 1.355889 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085618 2.053999 -0.525019 2 1 0 0.521604 1.899650 -1.415245 3 1 0 -1.122828 2.182523 -0.831559 4 1 0 0.245208 2.964200 -0.028001 5 6 0 0.040577 0.867905 0.404776 6 1 0 -0.481171 1.053672 1.345425 7 6 0 -0.454793 -0.463738 -0.189004 8 1 0 -0.388997 -0.453142 -1.278547 9 6 0 -1.848219 -0.862035 0.263970 10 1 0 -1.833201 -0.992150 1.348442 11 1 0 -2.067859 -1.838282 -0.168953 12 6 0 -2.932571 0.134760 -0.127949 13 1 0 -2.932453 0.319253 -1.203228 14 1 0 -3.913335 -0.251979 0.143305 15 1 0 -2.809090 1.092502 0.378093 16 8 0 1.399858 0.703288 0.871145 17 8 0 2.254597 0.496483 -0.161708 18 1 0 2.008723 -0.615726 -0.496665 19 8 0 0.430162 -1.508393 0.275096 20 8 0 1.472526 -1.659611 -0.578746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2563017 1.3392239 0.9535176 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35569 -19.35415 -19.32281 -19.32037 -10.36617 Alpha occ. eigenvalues -- -10.36360 -10.30804 -10.29845 -10.29467 -1.29661 Alpha occ. eigenvalues -- -1.26439 -1.03779 -0.97687 -0.91127 -0.86575 Alpha occ. eigenvalues -- -0.80043 -0.74006 -0.69890 -0.66821 -0.62595 Alpha occ. eigenvalues -- -0.61416 -0.58904 -0.56202 -0.55040 -0.53412 Alpha occ. eigenvalues -- -0.52851 -0.51728 -0.50211 -0.48436 -0.47819 Alpha occ. eigenvalues -- -0.45856 -0.45301 -0.43804 -0.40201 -0.38352 Alpha occ. eigenvalues -- -0.37022 -0.35218 Alpha virt. eigenvalues -- 0.02509 0.03410 0.03481 0.04383 0.05209 Alpha virt. eigenvalues -- 0.05655 0.05738 0.06150 0.06957 0.07937 Alpha virt. eigenvalues -- 0.08325 0.09405 0.10467 0.10799 0.11022 Alpha virt. eigenvalues -- 0.11423 0.11694 0.12076 0.12551 0.12767 Alpha virt. eigenvalues -- 0.13521 0.14361 0.14531 0.14626 0.14884 Alpha virt. eigenvalues -- 0.15025 0.15439 0.16181 0.16530 0.17638 Alpha virt. eigenvalues -- 0.18148 0.18936 0.19260 0.19817 0.20540 Alpha virt. eigenvalues -- 0.20960 0.21536 0.21991 0.22221 0.22982 Alpha virt. eigenvalues -- 0.23736 0.24092 0.24425 0.24629 0.25216 Alpha virt. eigenvalues -- 0.25664 0.26942 0.27297 0.27374 0.28543 Alpha virt. eigenvalues -- 0.28876 0.29377 0.30017 0.30121 0.30821 Alpha virt. eigenvalues -- 0.31263 0.31616 0.32375 0.32581 0.33022 Alpha virt. eigenvalues -- 0.33406 0.34012 0.34375 0.34834 0.34891 Alpha virt. eigenvalues -- 0.35477 0.36246 0.37078 0.37325 0.37624 Alpha virt. eigenvalues -- 0.37955 0.38181 0.38609 0.39656 0.39848 Alpha virt. eigenvalues -- 0.40362 0.40931 0.41481 0.41940 0.42641 Alpha virt. eigenvalues -- 0.43376 0.43989 0.44513 0.45159 0.45534 Alpha virt. eigenvalues -- 0.45847 0.46059 0.46810 0.47527 0.47881 Alpha virt. eigenvalues -- 0.48565 0.49181 0.49421 0.49889 0.50363 Alpha virt. eigenvalues -- 0.51554 0.51697 0.52057 0.52583 0.52673 Alpha virt. eigenvalues -- 0.53709 0.54461 0.54715 0.55169 0.56095 Alpha virt. eigenvalues -- 0.56519 0.56947 0.57144 0.58347 0.58601 Alpha virt. eigenvalues -- 0.59288 0.60243 0.60619 0.61158 0.61700 Alpha virt. eigenvalues -- 0.62050 0.62719 0.62963 0.64041 0.64618 Alpha virt. eigenvalues -- 0.65113 0.65707 0.66323 0.67377 0.68537 Alpha virt. eigenvalues -- 0.69883 0.70519 0.71792 0.72276 0.73131 Alpha virt. eigenvalues -- 0.73897 0.74155 0.75185 0.75803 0.76509 Alpha virt. eigenvalues -- 0.77114 0.77794 0.78934 0.79602 0.79743 Alpha virt. eigenvalues -- 0.81243 0.81870 0.82574 0.82951 0.83476 Alpha virt. eigenvalues -- 0.84435 0.84989 0.85491 0.85611 0.86646 Alpha virt. eigenvalues -- 0.87083 0.87909 0.88109 0.88540 0.89321 Alpha virt. eigenvalues -- 0.89840 0.89962 0.90839 0.92413 0.92852 Alpha virt. eigenvalues -- 0.93367 0.94045 0.94577 0.95140 0.96111 Alpha virt. eigenvalues -- 0.96500 0.97186 0.98171 0.98319 0.99198 Alpha virt. eigenvalues -- 1.00428 1.01175 1.01594 1.02272 1.02895 Alpha virt. eigenvalues -- 1.03048 1.03797 1.04634 1.04773 1.05508 Alpha virt. eigenvalues -- 1.06240 1.06804 1.07320 1.07651 1.09012 Alpha virt. eigenvalues -- 1.09520 1.10589 1.12076 1.12224 1.12525 Alpha virt. eigenvalues -- 1.13731 1.13883 1.14586 1.15031 1.16094 Alpha virt. eigenvalues -- 1.16415 1.17552 1.18809 1.19839 1.20200 Alpha virt. eigenvalues -- 1.21190 1.21506 1.21942 1.22480 1.23196 Alpha virt. eigenvalues -- 1.23862 1.24115 1.26345 1.27371 1.27677 Alpha virt. eigenvalues -- 1.28099 1.28709 1.30162 1.31127 1.31576 Alpha virt. eigenvalues -- 1.32131 1.32690 1.33810 1.34656 1.36351 Alpha virt. eigenvalues -- 1.37622 1.37749 1.38422 1.39484 1.40011 Alpha virt. eigenvalues -- 1.40557 1.41756 1.42939 1.43117 1.43710 Alpha virt. eigenvalues -- 1.44814 1.45384 1.46022 1.46562 1.47447 Alpha virt. eigenvalues -- 1.48470 1.49868 1.50001 1.51173 1.52751 Alpha virt. eigenvalues -- 1.53231 1.53661 1.53969 1.54800 1.55496 Alpha virt. eigenvalues -- 1.56407 1.56943 1.57587 1.58280 1.58870 Alpha virt. eigenvalues -- 1.59634 1.60564 1.61698 1.62835 1.63414 Alpha virt. eigenvalues -- 1.64355 1.64502 1.65262 1.66601 1.67300 Alpha virt. eigenvalues -- 1.67667 1.67774 1.67996 1.69759 1.70320 Alpha virt. eigenvalues -- 1.71113 1.71646 1.71968 1.73625 1.73968 Alpha virt. eigenvalues -- 1.74631 1.74855 1.75228 1.75677 1.77382 Alpha virt. eigenvalues -- 1.77846 1.78460 1.80205 1.80979 1.81445 Alpha virt. eigenvalues -- 1.82069 1.82971 1.83688 1.85375 1.85728 Alpha virt. eigenvalues -- 1.87382 1.87611 1.87991 1.89667 1.90443 Alpha virt. eigenvalues -- 1.91378 1.92861 1.93545 1.94977 1.96031 Alpha virt. eigenvalues -- 1.96543 1.97527 1.98032 1.99299 2.00447 Alpha virt. eigenvalues -- 2.02117 2.02441 2.04306 2.06070 2.07210 Alpha virt. eigenvalues -- 2.08355 2.08907 2.09026 2.10201 2.12482 Alpha virt. eigenvalues -- 2.14024 2.14186 2.14502 2.16282 2.17067 Alpha virt. eigenvalues -- 2.17436 2.18101 2.18784 2.20203 2.22027 Alpha virt. eigenvalues -- 2.23034 2.24419 2.25449 2.25850 2.27268 Alpha virt. eigenvalues -- 2.28173 2.29482 2.30083 2.30786 2.33972 Alpha virt. eigenvalues -- 2.34920 2.35287 2.36672 2.37005 2.38838 Alpha virt. eigenvalues -- 2.40467 2.42230 2.43452 2.43521 2.45332 Alpha virt. eigenvalues -- 2.46765 2.48197 2.49587 2.51935 2.54813 Alpha virt. eigenvalues -- 2.55858 2.56788 2.57407 2.59425 2.61989 Alpha virt. eigenvalues -- 2.62811 2.64535 2.67149 2.68958 2.69755 Alpha virt. eigenvalues -- 2.72243 2.73987 2.75972 2.77515 2.79128 Alpha virt. eigenvalues -- 2.81294 2.82929 2.85198 2.86577 2.88829 Alpha virt. eigenvalues -- 2.89977 2.92699 2.93551 2.95440 2.95510 Alpha virt. eigenvalues -- 2.98614 3.00880 3.02249 3.03991 3.06008 Alpha virt. eigenvalues -- 3.07045 3.08764 3.10622 3.14470 3.15708 Alpha virt. eigenvalues -- 3.17874 3.18253 3.18511 3.20043 3.21981 Alpha virt. eigenvalues -- 3.23907 3.25639 3.27389 3.28356 3.29833 Alpha virt. eigenvalues -- 3.32217 3.33178 3.33682 3.35973 3.37468 Alpha virt. eigenvalues -- 3.38836 3.39442 3.41066 3.41690 3.43507 Alpha virt. eigenvalues -- 3.43852 3.45653 3.46493 3.47190 3.49457 Alpha virt. eigenvalues -- 3.50216 3.51272 3.52214 3.54327 3.55004 Alpha virt. eigenvalues -- 3.57391 3.58568 3.59887 3.60875 3.62325 Alpha virt. eigenvalues -- 3.63931 3.64702 3.65926 3.67222 3.68822 Alpha virt. eigenvalues -- 3.69252 3.71441 3.72138 3.73267 3.73612 Alpha virt. eigenvalues -- 3.74302 3.75567 3.78064 3.78502 3.81188 Alpha virt. eigenvalues -- 3.81420 3.83868 3.85343 3.85857 3.87998 Alpha virt. eigenvalues -- 3.88381 3.90328 3.93107 3.94021 3.95329 Alpha virt. eigenvalues -- 3.96380 3.98126 3.98782 3.99247 4.00527 Alpha virt. eigenvalues -- 4.02241 4.02898 4.04311 4.05562 4.06466 Alpha virt. eigenvalues -- 4.07818 4.09284 4.10186 4.10744 4.11694 Alpha virt. eigenvalues -- 4.13543 4.15137 4.15839 4.16621 4.19092 Alpha virt. eigenvalues -- 4.20404 4.22174 4.23508 4.24686 4.26129 Alpha virt. eigenvalues -- 4.27785 4.30164 4.30760 4.33282 4.33609 Alpha virt. eigenvalues -- 4.35687 4.37704 4.40256 4.41179 4.41927 Alpha virt. eigenvalues -- 4.43385 4.44664 4.48257 4.49543 4.50416 Alpha virt. eigenvalues -- 4.51700 4.52902 4.54750 4.57334 4.59856 Alpha virt. eigenvalues -- 4.60956 4.61911 4.64068 4.64130 4.64876 Alpha virt. eigenvalues -- 4.66647 4.67559 4.69345 4.70567 4.71654 Alpha virt. eigenvalues -- 4.74572 4.75365 4.76608 4.78992 4.80564 Alpha virt. eigenvalues -- 4.80853 4.84594 4.85392 4.86996 4.87551 Alpha virt. eigenvalues -- 4.90716 4.93156 4.94577 4.95171 4.98306 Alpha virt. eigenvalues -- 4.98829 4.99773 5.02296 5.02818 5.04001 Alpha virt. eigenvalues -- 5.07822 5.08661 5.09227 5.10458 5.11998 Alpha virt. eigenvalues -- 5.13755 5.15243 5.15665 5.18310 5.19746 Alpha virt. eigenvalues -- 5.22475 5.23239 5.25008 5.25845 5.27297 Alpha virt. eigenvalues -- 5.31486 5.32658 5.35401 5.37064 5.39127 Alpha virt. eigenvalues -- 5.40400 5.42135 5.44608 5.45677 5.50099 Alpha virt. eigenvalues -- 5.50665 5.53634 5.56254 5.60859 5.62947 Alpha virt. eigenvalues -- 5.63843 5.67181 5.72527 5.74845 5.76761 Alpha virt. eigenvalues -- 5.76866 5.79347 5.84603 5.86798 5.88738 Alpha virt. eigenvalues -- 5.91659 5.93655 5.95837 5.96738 5.97693 Alpha virt. eigenvalues -- 6.03825 6.06037 6.06324 6.12324 6.14117 Alpha virt. eigenvalues -- 6.19057 6.24000 6.25855 6.29848 6.32627 Alpha virt. eigenvalues -- 6.36435 6.38021 6.42599 6.44204 6.47697 Alpha virt. eigenvalues -- 6.48903 6.53249 6.54293 6.55747 6.58123 Alpha virt. eigenvalues -- 6.58992 6.62981 6.65288 6.67720 6.68500 Alpha virt. eigenvalues -- 6.72542 6.74639 6.75727 6.78164 6.85513 Alpha virt. eigenvalues -- 6.90950 6.92646 6.94176 7.01076 7.02548 Alpha virt. eigenvalues -- 7.03200 7.04524 7.06079 7.07628 7.09203 Alpha virt. eigenvalues -- 7.12542 7.14302 7.15521 7.18712 7.21508 Alpha virt. eigenvalues -- 7.30886 7.35682 7.37906 7.39919 7.47454 Alpha virt. eigenvalues -- 7.53243 7.55718 7.64969 7.79894 7.83030 Alpha virt. eigenvalues -- 7.88418 8.00622 8.10983 8.36132 8.48594 Alpha virt. eigenvalues -- 8.60419 14.32978 14.73906 15.23822 15.50802 Alpha virt. eigenvalues -- 17.29463 17.53430 18.20006 18.75279 19.00746 Beta occ. eigenvalues -- -19.35038 -19.34891 -19.31374 -19.31132 -10.36619 Beta occ. eigenvalues -- -10.36369 -10.30804 -10.29844 -10.29467 -1.28098 Beta occ. eigenvalues -- -1.24801 -1.02225 -0.95695 -0.90623 -0.86258 Beta occ. eigenvalues -- -0.79695 -0.73659 -0.69549 -0.65317 -0.61821 Beta occ. eigenvalues -- -0.60183 -0.57716 -0.55764 -0.54540 -0.52305 Beta occ. eigenvalues -- -0.50703 -0.50533 -0.49424 -0.47533 -0.46624 Beta occ. eigenvalues -- -0.45116 -0.44630 -0.43587 -0.39274 -0.36015 Beta occ. eigenvalues -- -0.33632 Beta virt. eigenvalues -- -0.08851 0.02511 0.03410 0.03487 0.04379 Beta virt. eigenvalues -- 0.05225 0.05661 0.05745 0.06162 0.06902 Beta virt. eigenvalues -- 0.07951 0.08359 0.09572 0.10528 0.10851 Beta virt. eigenvalues -- 0.11033 0.11431 0.11733 0.12125 0.12711 Beta virt. eigenvalues -- 0.12841 0.13574 0.14544 0.14608 0.14665 Beta virt. eigenvalues -- 0.15007 0.15100 0.15508 0.16251 0.16640 Beta virt. eigenvalues -- 0.17864 0.18284 0.19097 0.19261 0.19991 Beta virt. eigenvalues -- 0.20544 0.20954 0.21697 0.22051 0.22318 Beta virt. eigenvalues -- 0.23050 0.23755 0.24167 0.24511 0.24686 Beta virt. eigenvalues -- 0.25340 0.25733 0.26984 0.27369 0.27428 Beta virt. eigenvalues -- 0.28562 0.28930 0.29452 0.30102 0.30149 Beta virt. eigenvalues -- 0.30871 0.31289 0.31706 0.32399 0.32588 Beta virt. eigenvalues -- 0.33075 0.33462 0.34043 0.34441 0.34876 Beta virt. eigenvalues -- 0.34973 0.35481 0.36275 0.37223 0.37392 Beta virt. eigenvalues -- 0.37716 0.38004 0.38219 0.38679 0.39734 Beta virt. eigenvalues -- 0.39968 0.40613 0.41158 0.41593 0.41960 Beta virt. eigenvalues -- 0.42670 0.43477 0.44012 0.44583 0.45263 Beta virt. eigenvalues -- 0.45573 0.45865 0.46138 0.46895 0.47556 Beta virt. eigenvalues -- 0.47948 0.48656 0.49261 0.49716 0.49941 Beta virt. eigenvalues -- 0.50429 0.51572 0.51790 0.52149 0.52641 Beta virt. eigenvalues -- 0.52839 0.53738 0.54501 0.54733 0.55195 Beta virt. eigenvalues -- 0.56109 0.56576 0.56963 0.57197 0.58380 Beta virt. eigenvalues -- 0.58652 0.59321 0.60291 0.60693 0.61192 Beta virt. eigenvalues -- 0.61749 0.62067 0.62792 0.63067 0.64136 Beta virt. eigenvalues -- 0.64644 0.65341 0.65749 0.66397 0.67403 Beta virt. eigenvalues -- 0.68584 0.69959 0.70588 0.71866 0.72352 Beta virt. eigenvalues -- 0.73175 0.73991 0.74186 0.75225 0.75847 Beta virt. eigenvalues -- 0.76572 0.77132 0.77897 0.78987 0.79695 Beta virt. eigenvalues -- 0.79789 0.81274 0.81915 0.82625 0.83065 Beta virt. eigenvalues -- 0.83580 0.84493 0.85000 0.85530 0.85643 Beta virt. eigenvalues -- 0.86690 0.87128 0.87944 0.88148 0.88616 Beta virt. eigenvalues -- 0.89364 0.89928 0.90056 0.90877 0.92435 Beta virt. eigenvalues -- 0.93060 0.93442 0.94125 0.94650 0.95203 Beta virt. eigenvalues -- 0.96251 0.96578 0.97239 0.98365 0.98473 Beta virt. eigenvalues -- 0.99293 1.00501 1.01233 1.01704 1.02288 Beta virt. eigenvalues -- 1.02943 1.03117 1.03912 1.04705 1.04817 Beta virt. eigenvalues -- 1.05577 1.06312 1.06867 1.07482 1.07729 Beta virt. eigenvalues -- 1.09080 1.09574 1.10625 1.12157 1.12378 Beta virt. eigenvalues -- 1.12553 1.13749 1.13924 1.14634 1.15120 Beta virt. eigenvalues -- 1.16145 1.16465 1.17575 1.18855 1.19913 Beta virt. eigenvalues -- 1.20242 1.21230 1.21553 1.21977 1.22586 Beta virt. eigenvalues -- 1.23236 1.23901 1.24140 1.26448 1.27439 Beta virt. eigenvalues -- 1.27730 1.28154 1.28805 1.30228 1.31176 Beta virt. eigenvalues -- 1.31647 1.32275 1.32739 1.33892 1.34709 Beta virt. eigenvalues -- 1.36419 1.37691 1.37789 1.38562 1.39563 Beta virt. eigenvalues -- 1.40118 1.40588 1.41825 1.43013 1.43166 Beta virt. eigenvalues -- 1.43731 1.44881 1.45469 1.46239 1.46708 Beta virt. eigenvalues -- 1.47589 1.48535 1.49956 1.50083 1.51209 Beta virt. eigenvalues -- 1.52840 1.53317 1.53702 1.53996 1.54869 Beta virt. eigenvalues -- 1.55565 1.56463 1.57060 1.57683 1.58317 Beta virt. eigenvalues -- 1.58992 1.59698 1.60630 1.61748 1.62911 Beta virt. eigenvalues -- 1.63494 1.64398 1.64547 1.65300 1.66703 Beta virt. eigenvalues -- 1.67354 1.67797 1.67830 1.68176 1.69836 Beta virt. eigenvalues -- 1.70365 1.71181 1.71704 1.72050 1.73752 Beta virt. eigenvalues -- 1.74145 1.74747 1.74981 1.75394 1.75791 Beta virt. eigenvalues -- 1.77507 1.78046 1.78594 1.80292 1.81075 Beta virt. eigenvalues -- 1.81591 1.82479 1.83154 1.83788 1.85455 Beta virt. eigenvalues -- 1.85845 1.87451 1.87671 1.88107 1.89738 Beta virt. eigenvalues -- 1.90582 1.91574 1.92950 1.93652 1.95101 Beta virt. eigenvalues -- 1.96198 1.96615 1.97637 1.98140 1.99411 Beta virt. eigenvalues -- 2.00587 2.02250 2.02523 2.04459 2.06204 Beta virt. eigenvalues -- 2.07311 2.08523 2.09081 2.09212 2.10380 Beta virt. eigenvalues -- 2.12651 2.14114 2.14316 2.14596 2.16483 Beta virt. eigenvalues -- 2.17174 2.17587 2.18285 2.18974 2.20459 Beta virt. eigenvalues -- 2.22147 2.23227 2.24524 2.25648 2.26248 Beta virt. eigenvalues -- 2.27377 2.28503 2.29638 2.30282 2.31018 Beta virt. eigenvalues -- 2.34138 2.35193 2.35647 2.37019 2.37362 Beta virt. eigenvalues -- 2.39046 2.40812 2.42698 2.43656 2.43814 Beta virt. eigenvalues -- 2.45562 2.47005 2.48405 2.50124 2.52260 Beta virt. eigenvalues -- 2.55038 2.56041 2.56973 2.57730 2.59833 Beta virt. eigenvalues -- 2.62605 2.63170 2.64789 2.67498 2.69299 Beta virt. eigenvalues -- 2.70079 2.72646 2.74365 2.76371 2.77981 Beta virt. eigenvalues -- 2.79503 2.81614 2.83225 2.85547 2.86822 Beta virt. eigenvalues -- 2.89322 2.90363 2.93088 2.94035 2.95793 Beta virt. eigenvalues -- 2.95918 2.98882 3.01172 3.02404 3.04266 Beta virt. eigenvalues -- 3.06348 3.07287 3.09231 3.11021 3.14806 Beta virt. eigenvalues -- 3.15824 3.18122 3.18633 3.19010 3.20386 Beta virt. eigenvalues -- 3.22062 3.24082 3.25933 3.27573 3.28636 Beta virt. eigenvalues -- 3.30072 3.32354 3.33398 3.33854 3.36134 Beta virt. eigenvalues -- 3.37593 3.39104 3.39709 3.41159 3.41802 Beta virt. eigenvalues -- 3.43763 3.44184 3.45858 3.46583 3.47267 Beta virt. eigenvalues -- 3.49542 3.50279 3.51454 3.52290 3.54402 Beta virt. eigenvalues -- 3.55120 3.57509 3.58661 3.59968 3.60954 Beta virt. eigenvalues -- 3.62376 3.64032 3.64780 3.65990 3.67316 Beta virt. eigenvalues -- 3.68915 3.69305 3.71466 3.72189 3.73331 Beta virt. eigenvalues -- 3.73669 3.74354 3.75627 3.78131 3.78558 Beta virt. eigenvalues -- 3.81219 3.81515 3.83901 3.85398 3.85904 Beta virt. eigenvalues -- 3.88066 3.88426 3.90393 3.93143 3.94055 Beta virt. eigenvalues -- 3.95384 3.96426 3.98168 3.98769 3.99285 Beta virt. eigenvalues -- 4.00535 4.02252 4.02941 4.04353 4.05569 Beta virt. eigenvalues -- 4.06464 4.07863 4.09362 4.10241 4.10764 Beta virt. eigenvalues -- 4.11749 4.13632 4.15186 4.15978 4.16692 Beta virt. eigenvalues -- 4.19079 4.20405 4.22288 4.23590 4.24768 Beta virt. eigenvalues -- 4.26194 4.27894 4.30285 4.30830 4.33366 Beta virt. eigenvalues -- 4.33702 4.35839 4.38077 4.40541 4.41523 Beta virt. eigenvalues -- 4.42126 4.43609 4.44667 4.48280 4.49701 Beta virt. eigenvalues -- 4.50653 4.51879 4.52990 4.55080 4.57498 Beta virt. eigenvalues -- 4.60024 4.61022 4.61978 4.64204 4.64339 Beta virt. eigenvalues -- 4.65418 4.66725 4.67755 4.69476 4.70684 Beta virt. eigenvalues -- 4.71849 4.74646 4.75492 4.76727 4.79133 Beta virt. eigenvalues -- 4.80805 4.81048 4.84730 4.85559 4.87203 Beta virt. eigenvalues -- 4.87753 4.90809 4.93289 4.94873 4.95292 Beta virt. eigenvalues -- 4.98377 4.98906 4.99739 5.02469 5.03023 Beta virt. eigenvalues -- 5.04081 5.07853 5.08690 5.09357 5.10621 Beta virt. eigenvalues -- 5.12067 5.14015 5.15288 5.15704 5.18607 Beta virt. eigenvalues -- 5.19805 5.22624 5.23295 5.25130 5.25900 Beta virt. eigenvalues -- 5.27378 5.31525 5.32795 5.35511 5.37158 Beta virt. eigenvalues -- 5.39178 5.40443 5.42236 5.44666 5.45721 Beta virt. eigenvalues -- 5.50164 5.50751 5.53672 5.56310 5.61079 Beta virt. eigenvalues -- 5.62993 5.63969 5.67568 5.73158 5.75302 Beta virt. eigenvalues -- 5.76939 5.77503 5.79786 5.84977 5.86996 Beta virt. eigenvalues -- 5.89016 5.91929 5.93754 5.95928 5.97079 Beta virt. eigenvalues -- 5.97744 6.03982 6.06244 6.06702 6.13275 Beta virt. eigenvalues -- 6.14759 6.19966 6.24913 6.26612 6.30127 Beta virt. eigenvalues -- 6.33533 6.37191 6.38716 6.43591 6.45204 Beta virt. eigenvalues -- 6.48329 6.49110 6.54155 6.55240 6.56592 Beta virt. eigenvalues -- 6.59060 6.59455 6.63286 6.66410 6.68433 Beta virt. eigenvalues -- 6.68914 6.73576 6.75707 6.76708 6.79717 Beta virt. eigenvalues -- 6.86793 6.91879 6.94762 6.96148 7.02807 Beta virt. eigenvalues -- 7.04324 7.04920 7.06195 7.08004 7.09252 Beta virt. eigenvalues -- 7.10735 7.13360 7.15417 7.16425 7.20315 Beta virt. eigenvalues -- 7.23346 7.32725 7.37503 7.39769 7.41583 Beta virt. eigenvalues -- 7.49176 7.54986 7.57339 7.67080 7.80712 Beta virt. eigenvalues -- 7.83977 7.89791 8.02243 8.12436 8.36750 Beta virt. eigenvalues -- 8.49201 8.62264 14.34200 14.74995 15.24628 Beta virt. eigenvalues -- 15.51628 17.29469 17.53455 18.20009 18.75296 Beta virt. eigenvalues -- 19.00752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.247379 0.430005 0.300761 0.497872 -0.396776 -0.108233 2 H 0.430005 0.389374 -0.018610 0.010845 -0.017145 -0.008877 3 H 0.300761 -0.018610 0.359912 -0.013107 0.036521 0.004888 4 H 0.497872 0.010845 -0.013107 0.378885 -0.062945 -0.028033 5 C -0.396776 -0.017145 0.036521 -0.062945 6.725587 0.288163 6 H -0.108233 -0.008877 0.004888 -0.028033 0.288163 0.586787 7 C 0.044424 -0.044649 -0.019966 0.019123 -0.527565 -0.118086 8 H -0.007368 -0.008447 0.004764 0.001665 -0.040322 0.020462 9 C -0.010691 0.002621 0.009111 -0.004249 0.051559 -0.004779 10 H 0.001315 0.000129 0.003023 0.000259 -0.072755 -0.045098 11 H -0.002236 -0.000182 -0.001812 0.000115 0.035231 -0.000254 12 C 0.011129 0.001768 0.003733 0.001047 -0.054725 0.014984 13 H -0.006139 0.000604 -0.005425 -0.000352 -0.007509 -0.002933 14 H 0.006746 0.000209 0.002588 0.000274 -0.005219 0.000506 15 H -0.024125 -0.001518 -0.001840 -0.001697 0.057825 0.008623 16 O 0.075461 -0.000039 -0.003725 0.002386 -0.525730 0.005205 17 O -0.001821 -0.008737 -0.003312 0.002226 -0.085158 -0.009423 18 H 0.017536 -0.002576 0.000728 0.001403 -0.023719 0.005323 19 O -0.005298 0.004305 0.000882 -0.003058 0.146992 0.012781 20 O 0.000648 -0.000561 0.000820 0.000179 0.050136 -0.000762 7 8 9 10 11 12 1 C 0.044424 -0.007368 -0.010691 0.001315 -0.002236 0.011129 2 H -0.044649 -0.008447 0.002621 0.000129 -0.000182 0.001768 3 H -0.019966 0.004764 0.009111 0.003023 -0.001812 0.003733 4 H 0.019123 0.001665 -0.004249 0.000259 0.000115 0.001047 5 C -0.527565 -0.040322 0.051559 -0.072755 0.035231 -0.054725 6 H -0.118086 0.020462 -0.004779 -0.045098 -0.000254 0.014984 7 C 6.436260 0.166023 -0.225507 -0.018141 -0.123930 0.060787 8 H 0.166023 0.541023 -0.073876 -0.007990 -0.016182 0.014507 9 C -0.225507 -0.073876 5.804521 0.479862 0.476253 -0.075620 10 H -0.018141 -0.007990 0.479862 0.596305 -0.038104 -0.070036 11 H -0.123930 -0.016182 0.476253 -0.038104 0.512829 -0.072686 12 C 0.060787 0.014507 -0.075620 -0.070036 -0.072686 5.923941 13 H 0.021439 -0.015422 0.030966 0.007159 0.001168 0.353640 14 H -0.006844 0.001325 -0.080145 -0.017559 -0.018118 0.523223 15 H -0.051555 -0.002765 0.044612 -0.013273 0.009310 0.281640 16 O 0.171052 0.014705 0.012159 0.004017 -0.000350 -0.000287 17 O 0.046139 -0.005512 -0.006372 -0.001024 -0.002456 0.000426 18 H -0.013033 0.017370 -0.001342 -0.000790 -0.001813 0.000076 19 O -0.269885 -0.107834 0.047672 0.010808 0.033132 0.004282 20 O -0.117647 0.025805 -0.047554 -0.006669 -0.008443 0.000026 13 14 15 16 17 18 1 C -0.006139 0.006746 -0.024125 0.075461 -0.001821 0.017536 2 H 0.000604 0.000209 -0.001518 -0.000039 -0.008737 -0.002576 3 H -0.005425 0.002588 -0.001840 -0.003725 -0.003312 0.000728 4 H -0.000352 0.000274 -0.001697 0.002386 0.002226 0.001403 5 C -0.007509 -0.005219 0.057825 -0.525730 -0.085158 -0.023719 6 H -0.002933 0.000506 0.008623 0.005205 -0.009423 0.005323 7 C 0.021439 -0.006844 -0.051555 0.171052 0.046139 -0.013033 8 H -0.015422 0.001325 -0.002765 0.014705 -0.005512 0.017370 9 C 0.030966 -0.080145 0.044612 0.012159 -0.006372 -0.001342 10 H 0.007159 -0.017559 -0.013273 0.004017 -0.001024 -0.000790 11 H 0.001168 -0.018118 0.009310 -0.000350 -0.002456 -0.001813 12 C 0.353640 0.523223 0.281640 -0.000287 0.000426 0.000076 13 H 0.392414 -0.026742 -0.001752 -0.000518 0.000857 -0.000331 14 H -0.026742 0.455416 -0.026660 0.000150 -0.000056 0.000343 15 H -0.001752 -0.026660 0.424490 -0.002493 0.000342 0.000037 16 O -0.000518 0.000150 -0.002493 8.899506 -0.289995 0.036216 17 O 0.000857 -0.000056 0.000342 -0.289995 8.921518 0.048771 18 H -0.000331 0.000343 0.000037 0.036216 0.048771 0.497629 19 O 0.000230 -0.000171 0.001479 -0.012648 0.046432 0.017659 20 O -0.001152 0.000623 0.000482 0.038383 -0.228527 0.080848 19 20 1 C -0.005298 0.000648 2 H 0.004305 -0.000561 3 H 0.000882 0.000820 4 H -0.003058 0.000179 5 C 0.146992 0.050136 6 H 0.012781 -0.000762 7 C -0.269885 -0.117647 8 H -0.107834 0.025805 9 C 0.047672 -0.047554 10 H 0.010808 -0.006669 11 H 0.033132 -0.008443 12 C 0.004282 0.000026 13 H 0.000230 -0.001152 14 H -0.000171 0.000623 15 H 0.001479 0.000482 16 O -0.012648 0.038383 17 O 0.046432 -0.228527 18 H 0.017659 0.080848 19 O 8.780951 -0.268603 20 O -0.268603 8.912602 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011198 -0.001304 0.004912 -0.002494 0.012047 -0.000575 2 H -0.001304 0.002808 -0.000936 0.000460 -0.001520 -0.000722 3 H 0.004912 -0.000936 -0.000604 0.000270 -0.002460 0.000051 4 H -0.002494 0.000460 0.000270 0.000953 0.001096 -0.000176 5 C 0.012047 -0.001520 -0.002460 0.001096 -0.000213 -0.002033 6 H -0.000575 -0.000722 0.000051 -0.000176 -0.002033 -0.002320 7 C -0.002318 0.003029 -0.001280 0.000827 -0.004741 0.005162 8 H -0.000449 0.000212 0.000444 -0.000259 0.000841 0.001651 9 C 0.001054 0.000134 -0.000395 0.000169 0.000501 -0.000596 10 H -0.000017 0.000175 0.000068 -0.000037 0.000672 0.001506 11 H 0.001578 -0.000150 -0.000092 0.000137 -0.003668 -0.000407 12 C -0.001020 -0.000628 0.000399 -0.000090 -0.000202 -0.000909 13 H -0.000276 -0.000176 -0.000011 -0.000029 0.000248 -0.000054 14 H -0.000615 0.000005 0.000050 -0.000051 0.000183 -0.000033 15 H 0.001053 -0.000174 -0.000180 0.000091 -0.000585 -0.000178 16 O -0.007524 0.000813 -0.000322 -0.000598 -0.003406 0.004836 17 O 0.004444 -0.001901 0.000490 0.000017 0.002623 0.000733 18 H -0.003691 -0.000613 0.000018 -0.000223 -0.001258 -0.000787 19 O 0.000047 -0.000729 -0.000162 0.000145 -0.009888 0.000869 20 O 0.001380 0.000385 0.000047 0.000112 0.012815 -0.000925 7 8 9 10 11 12 1 C -0.002318 -0.000449 0.001054 -0.000017 0.001578 -0.001020 2 H 0.003029 0.000212 0.000134 0.000175 -0.000150 -0.000628 3 H -0.001280 0.000444 -0.000395 0.000068 -0.000092 0.000399 4 H 0.000827 -0.000259 0.000169 -0.000037 0.000137 -0.000090 5 C -0.004741 0.000841 0.000501 0.000672 -0.003668 -0.000202 6 H 0.005162 0.001651 -0.000596 0.001506 -0.000407 -0.000909 7 C 0.040537 -0.000781 -0.009514 0.007957 -0.034752 0.001323 8 H -0.000781 0.003040 -0.000150 -0.001283 -0.000755 -0.000539 9 C -0.009514 -0.000150 0.003251 -0.000258 -0.000004 0.000722 10 H 0.007957 -0.001283 -0.000258 -0.002355 -0.008423 0.003460 11 H -0.034752 -0.000755 -0.000004 -0.008423 0.033984 0.002502 12 C 0.001323 -0.000539 0.000722 0.003460 0.002502 -0.004370 13 H 0.000028 -0.000478 0.000528 0.000173 -0.000191 -0.000963 14 H 0.004994 -0.000013 -0.000793 0.002264 -0.004814 -0.000854 15 H -0.003764 0.000254 0.001087 -0.000983 0.002671 0.000607 16 O -0.009603 -0.001220 0.002705 -0.000726 0.002191 0.000488 17 O 0.008395 0.005726 -0.002725 0.000500 -0.001341 -0.000315 18 H 0.005350 -0.000204 -0.002516 0.000116 -0.000617 -0.000111 19 O -0.016222 -0.003662 0.004771 -0.003295 0.017333 0.000655 20 O -0.003668 -0.000480 0.002019 0.000107 -0.002006 0.000334 13 14 15 16 17 18 1 C -0.000276 -0.000615 0.001053 -0.007524 0.004444 -0.003691 2 H -0.000176 0.000005 -0.000174 0.000813 -0.001901 -0.000613 3 H -0.000011 0.000050 -0.000180 -0.000322 0.000490 0.000018 4 H -0.000029 -0.000051 0.000091 -0.000598 0.000017 -0.000223 5 C 0.000248 0.000183 -0.000585 -0.003406 0.002623 -0.001258 6 H -0.000054 -0.000033 -0.000178 0.004836 0.000733 -0.000787 7 C 0.000028 0.004994 -0.003764 -0.009603 0.008395 0.005350 8 H -0.000478 -0.000013 0.000254 -0.001220 0.005726 -0.000204 9 C 0.000528 -0.000793 0.001087 0.002705 -0.002725 -0.002516 10 H 0.000173 0.002264 -0.000983 -0.000726 0.000500 0.000116 11 H -0.000191 -0.004814 0.002671 0.002191 -0.001341 -0.000617 12 C -0.000963 -0.000854 0.000607 0.000488 -0.000315 -0.000111 13 H 0.000736 -0.000162 0.000762 -0.000014 -0.000009 -0.000029 14 H -0.000162 0.001981 -0.001457 -0.000046 0.000044 0.000005 15 H 0.000762 -0.001457 0.000139 0.000179 -0.000213 -0.000016 16 O -0.000014 -0.000046 0.000179 0.276692 -0.079709 -0.005996 17 O -0.000009 0.000044 -0.000213 -0.079709 0.449424 0.031357 18 H -0.000029 0.000005 -0.000016 -0.005996 0.031357 -0.110738 19 O -0.000069 -0.000684 0.000623 -0.030795 0.021155 -0.002726 20 O 0.000022 0.000074 -0.000048 0.029811 -0.080882 0.023613 19 20 1 C 0.000047 0.001380 2 H -0.000729 0.000385 3 H -0.000162 0.000047 4 H 0.000145 0.000112 5 C -0.009888 0.012815 6 H 0.000869 -0.000925 7 C -0.016222 -0.003668 8 H -0.003662 -0.000480 9 C 0.004771 0.002019 10 H -0.003295 0.000107 11 H 0.017333 -0.002006 12 C 0.000655 0.000334 13 H -0.000069 0.000022 14 H -0.000684 0.000074 15 H 0.000623 -0.000048 16 O -0.030795 0.029811 17 O 0.021155 -0.080882 18 H -0.002726 0.023613 19 O 0.278669 -0.078260 20 O -0.078260 0.454196 Mulliken charges and spin densities: 1 2 1 C -1.070589 -0.004966 2 H 0.271482 -0.000834 3 H 0.340066 0.000305 4 H 0.197163 0.000319 5 C 0.427557 0.001053 6 H 0.378757 0.005094 7 C 0.571561 -0.009040 8 H 0.478069 0.001894 9 C -0.429200 -0.000011 10 H 0.188561 -0.000379 11 H 0.218530 0.003177 12 C -0.921855 0.000487 13 H 0.259799 0.000035 14 H 0.190111 0.000077 15 H 0.298834 -0.000135 16 O -0.423454 0.177756 17 O -0.424319 0.357811 18 H 0.319667 -0.069067 19 O -0.440106 0.177775 20 O -0.430632 0.358649 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.261878 -0.005176 5 C 0.806314 0.006147 7 C 1.049630 -0.007145 9 C -0.022109 0.002786 12 C -0.173111 0.000465 16 O -0.423454 0.177756 17 O -0.424319 0.357811 19 O -0.440106 0.177775 20 O -0.110965 0.289582 Electronic spatial extent (au): = 1279.5908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1787 Y= 1.7405 Z= -0.5868 Tot= 4.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2802 YY= -56.8669 ZZ= -54.4479 XY= 1.1484 XZ= -1.5658 YZ= 0.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0819 YY= -0.6686 ZZ= 1.7505 XY= 1.1484 XZ= -1.5658 YZ= 0.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5447 YYY= 5.1416 ZZZ= 0.9904 XYY= -0.5826 XXY= -7.4642 XXZ= -1.7271 XZZ= 3.8687 YZZ= -1.3239 YYZ= 1.4998 XYZ= -1.2513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.6243 YYYY= -531.0579 ZZZZ= -148.4552 XXXY= -3.8064 XXXZ= -9.9078 YYYX= 13.1303 YYYZ= 6.9572 ZZZX= -3.3089 ZZZY= 3.1533 XXYY= -250.8245 XXZZ= -180.1690 YYZZ= -115.2405 XXYZ= -0.1028 YYXZ= 1.9573 ZZXY= -1.0235 N-N= 5.210255821235D+02 E-N=-2.208472799286D+03 KE= 4.949912957985D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.92852 -0.68815 -0.64329 2 H(1) 0.00017 0.76468 0.27286 0.25507 3 H(1) -0.00006 -0.26769 -0.09552 -0.08929 4 H(1) 0.00025 1.13384 0.40458 0.37821 5 C(13) 0.00194 2.17882 0.77746 0.72678 6 H(1) -0.00042 -1.87165 -0.66785 -0.62431 7 C(13) -0.00014 -0.16261 -0.05802 -0.05424 8 H(1) -0.00006 -0.25695 -0.09169 -0.08571 9 C(13) -0.00016 -0.18195 -0.06492 -0.06069 10 H(1) -0.00001 -0.03794 -0.01354 -0.01265 11 H(1) 0.00041 1.85491 0.66188 0.61873 12 C(13) 0.00016 0.17837 0.06365 0.05950 13 H(1) 0.00001 0.05047 0.01801 0.01684 14 H(1) -0.00002 -0.09126 -0.03256 -0.03044 15 H(1) 0.00005 0.20231 0.07219 0.06748 16 O(17) 0.02702 -16.37949 -5.84461 -5.46361 17 O(17) -0.00740 4.48304 1.59966 1.49538 18 H(1) -0.02522 -112.74398 -40.22985 -37.60734 19 O(17) 0.02561 -15.52457 -5.53955 -5.17844 20 O(17) -0.00585 3.54425 1.26468 1.18223 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000212 -0.000684 0.000472 2 Atom -0.000105 0.000404 -0.000299 3 Atom 0.001645 0.000019 -0.001664 4 Atom -0.000759 0.004068 -0.003309 5 Atom 0.003919 0.003489 -0.007408 6 Atom 0.007128 -0.002048 -0.005080 7 Atom 0.007199 -0.001738 -0.005461 8 Atom 0.003135 -0.001758 -0.001377 9 Atom 0.006269 -0.002465 -0.003804 10 Atom 0.004370 -0.002611 -0.001758 11 Atom 0.006114 -0.002639 -0.003475 12 Atom 0.002518 -0.000754 -0.001763 13 Atom 0.001788 -0.000834 -0.000953 14 Atom 0.001683 -0.000745 -0.000939 15 Atom 0.001942 -0.000601 -0.001341 16 Atom -0.431089 0.928834 -0.497744 17 Atom -0.741509 1.543941 -0.802432 18 Atom -0.062668 0.142009 -0.079341 19 Atom -0.081764 0.209368 -0.127604 20 Atom -0.243415 0.552177 -0.308762 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005165 0.003099 -0.002668 2 Atom -0.004168 0.004085 -0.004385 3 Atom -0.002537 0.001192 -0.000924 4 Atom -0.004018 0.000579 -0.001085 5 Atom -0.004561 0.004289 0.004433 6 Atom -0.003582 -0.005309 0.002388 7 Atom -0.003697 0.005430 0.000979 8 Atom -0.003997 0.007623 -0.003920 9 Atom -0.002567 -0.001193 0.001580 10 Atom -0.000285 -0.003352 0.000542 11 Atom 0.001529 0.000679 0.000344 12 Atom -0.001360 0.000044 0.000083 13 Atom -0.000811 0.000962 -0.000272 14 Atom -0.000291 -0.000043 0.000039 15 Atom -0.001128 -0.000120 0.000136 16 Atom 0.220031 -0.000438 -0.124491 17 Atom 0.442816 -0.033179 -0.213758 18 Atom 0.084852 0.006142 0.045335 19 Atom 0.518113 0.413244 0.505601 20 Atom 0.900130 0.554808 0.840742 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -0.728 -0.260 -0.243 0.6841 0.7287 -0.0298 1 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 -0.3543 0.3678 0.8598 Bcc 0.0074 0.989 0.353 0.330 0.6375 -0.5777 0.5098 Baa -0.0044 -2.354 -0.840 -0.785 -0.3411 0.4542 0.8230 2 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 0.7520 0.6572 -0.0511 Bcc 0.0084 4.501 1.606 1.501 -0.5641 0.6015 -0.5657 Baa -0.0021 -1.109 -0.396 -0.370 -0.1089 0.2873 0.9516 3 H(1) Bbb -0.0018 -0.974 -0.348 -0.325 0.6180 0.7694 -0.1616 Bcc 0.0039 2.083 0.743 0.695 0.7786 -0.5705 0.2613 Baa -0.0035 -1.849 -0.660 -0.617 -0.0001 0.1425 0.9898 4 H(1) Bbb -0.0030 -1.617 -0.577 -0.539 0.8727 0.4834 -0.0694 Bcc 0.0065 3.466 1.237 1.156 -0.4883 0.8638 -0.1244 Baa -0.0111 -1.492 -0.532 -0.498 -0.3571 -0.3716 0.8570 5 C(13) Bbb 0.0028 0.382 0.136 0.127 0.5885 0.6229 0.5154 Bcc 0.0083 1.110 0.396 0.370 0.7253 -0.6884 0.0038 Baa -0.0073 -3.893 -1.389 -1.299 0.2858 -0.2284 0.9307 6 H(1) Bbb -0.0032 -1.719 -0.613 -0.573 0.3753 0.9203 0.1106 Bcc 0.0105 5.612 2.003 1.872 0.8818 -0.3176 -0.3487 Baa -0.0083 -1.111 -0.397 -0.371 -0.3829 -0.3446 0.8571 7 C(13) Bbb -0.0018 -0.238 -0.085 -0.080 0.1197 0.9015 0.4159 Bcc 0.0101 1.350 0.482 0.450 0.9160 -0.2619 0.3040 Baa -0.0072 -3.856 -1.376 -1.286 -0.5271 0.2057 0.8245 8 H(1) Bbb -0.0040 -2.124 -0.758 -0.708 0.4407 0.8957 0.0583 Bcc 0.0112 5.980 2.134 1.995 0.7265 -0.3941 0.5628 Baa -0.0049 -0.654 -0.233 -0.218 -0.0476 -0.5834 0.8108 9 C(13) Bbb -0.0023 -0.312 -0.111 -0.104 0.3071 0.7638 0.5677 Bcc 0.0072 0.965 0.344 0.322 0.9505 -0.2760 -0.1428 Baa -0.0034 -1.825 -0.651 -0.609 0.3420 -0.4367 0.8321 10 H(1) Bbb -0.0025 -1.309 -0.467 -0.437 0.2238 0.8978 0.3792 Bcc 0.0059 3.134 1.118 1.045 0.9127 -0.0565 -0.4048 Baa -0.0036 -1.921 -0.685 -0.641 -0.0174 -0.3117 0.9500 11 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.1830 0.9351 0.3034 Bcc 0.0064 3.429 1.224 1.144 0.9830 0.1686 0.0733 Baa -0.0018 -0.239 -0.085 -0.080 -0.0608 -0.1606 0.9851 12 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.3343 0.9267 0.1717 Bcc 0.0030 0.404 0.144 0.135 0.9405 -0.3397 0.0027 Baa -0.0013 -0.671 -0.240 -0.224 -0.2822 0.0747 0.9565 13 H(1) Bbb -0.0011 -0.568 -0.203 -0.189 0.2718 0.9623 0.0051 Bcc 0.0023 1.240 0.442 0.413 0.9201 -0.2614 0.2918 Baa -0.0009 -0.505 -0.180 -0.168 -0.0059 -0.2000 0.9798 14 H(1) Bbb -0.0008 -0.412 -0.147 -0.137 0.1188 0.9727 0.1993 Bcc 0.0017 0.917 0.327 0.306 0.9929 -0.1176 -0.0180 Baa -0.0014 -0.730 -0.261 -0.244 -0.0467 -0.2401 0.9696 15 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 0.3551 0.9033 0.2408 Bcc 0.0024 1.268 0.452 0.423 0.9336 -0.3556 -0.0431 Baa -0.5153 37.284 13.304 12.436 -0.3406 0.1321 0.9309 16 O(17) Bbb -0.4586 33.183 11.840 11.068 0.9275 -0.1152 0.3557 Bcc 0.9738 -70.466 -25.144 -23.505 0.1542 0.9845 -0.0833 Baa -0.8297 60.037 21.423 20.026 0.7527 -0.1970 -0.6282 17 O(17) Bbb -0.8161 59.054 21.072 19.698 0.6324 -0.0486 0.7731 Bcc 1.6458 -119.091 -42.495 -39.725 0.1828 0.9792 -0.0880 Baa -0.1001 -53.422 -19.062 -17.820 0.7299 -0.3641 0.5785 18 H(1) Bbb -0.0802 -42.791 -15.269 -14.273 -0.5993 0.0661 0.7978 Bcc 0.1803 96.213 34.331 32.093 0.3287 0.9290 0.1700 Baa -0.5199 37.616 13.422 12.547 -0.6071 -0.1139 0.7864 19 O(17) Bbb -0.4650 33.649 12.007 11.224 -0.5943 0.7221 -0.3542 Bcc 0.9849 -71.265 -25.429 -23.772 0.5275 0.6824 0.5061 Baa -0.8333 60.300 21.516 20.114 0.8336 -0.2396 -0.4977 20 O(17) Bbb -0.8218 59.464 21.218 19.835 0.2614 -0.6226 0.7376 Bcc 1.6551 -119.764 -42.735 -39.949 0.4866 0.7450 0.4564 --------------------------------------------------------------------------------- 1\1\GINC-NODE379\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.0766818798,2.0567992706,-0.5242289141\H,0.530521537,1 .8973436699,-1.4135665478\H,-1.1126434498,2.1919678698,-0.8321303809\H ,0.2596973748,2.9653139557,-0.0278528546\C,0.0404235657,0.870941213,0. 4070555591\H,-0.4811544959,1.0612954245,1.3468805429\C,-0.46322651,-0. 4580057685,-0.1857984488\H,-0.3960906428,-0.4490951826,-1.2752744618\C ,-1.8598342388,-0.8463779037,0.2659907086\H,-1.846959039,-0.9753553721 ,1.3506261383\H,-2.0855513613,-1.8216136438,-0.1660850734\C,-2.9369792 103,0.1572614702,-0.1283273362\H,-2.934363758,0.3405242868,-1.20381413 13\H,-3.9206462479,-0.222544148,0.1422125321\H,-2.8076301498,1.1147245 823,0.3767751353\O,1.3980189404,0.6976912474,0.8752040648\O,2.25254631 88,0.4839493976,-0.1564107866\H,1.9995656154,-0.6269577347,-0.49039715 78\O,0.4141196007,-1.5080767645,0.2805209757\O,1.4564340305,-1.6672948 698,-0.5719255635\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8324332\ S2=0.757652\S2-1=0.\S2A=0.750034\RMSD=5.564e-09\RMSF=2.045e-06\Dipole= -1.6390876,0.6955659,-0.2335604\Quadrupole=-0.7900945,-0.5084357,1.298 5302,0.8543737,-1.1670447,0.0832923\PG=C01 [X(C5H11O4)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 4 days 21 hours 27 minutes 41.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 18:35:03 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.0766818798,2.0567992706,-0.5242289141 H,0,0.530521537,1.8973436699,-1.4135665478 H,0,-1.1126434498,2.1919678698,-0.8321303809 H,0,0.2596973748,2.9653139557,-0.0278528546 C,0,0.0404235657,0.870941213,0.4070555591 H,0,-0.4811544959,1.0612954245,1.3468805429 C,0,-0.46322651,-0.4580057685,-0.1857984488 H,0,-0.3960906428,-0.4490951826,-1.2752744618 C,0,-1.8598342388,-0.8463779037,0.2659907086 H,0,-1.846959039,-0.9753553721,1.3506261383 H,0,-2.0855513613,-1.8216136438,-0.1660850734 C,0,-2.9369792103,0.1572614702,-0.1283273362 H,0,-2.934363758,0.3405242868,-1.2038141313 H,0,-3.9206462479,-0.222544148,0.1422125321 H,0,-2.8076301498,1.1147245823,0.3767751353 O,0,1.3980189404,0.6976912474,0.8752040648 O,0,2.2525463188,0.4839493976,-0.1564107866 H,0,1.9995656154,-0.6269577347,-0.4903971578 O,0,0.4141196007,-1.5080767645,0.2805209757 O,0,1.4564340305,-1.6672948698,-0.5719255635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5124 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5399 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4465 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5184 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4456 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5241 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3565 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1873 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1764 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3559 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5279 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8092 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.183 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6176 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1839 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4691 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8815 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.4751 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.4623 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0075 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.9933 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.1604 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.922 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.0184 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.7094 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8323 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.8911 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.0485 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.3491 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.5355 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.8682 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8773 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0577 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.8873 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.3433 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.1549 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.9992 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.804 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9935 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.366 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.3449 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.1283 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.9628 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.4283 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.9757 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 174.2053 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.9697 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.5334 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.0698 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.7552 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -177.7417 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.9487 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.7737 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -57.7232 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 25.9877 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -99.9699 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 142.6426 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 150.8089 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 24.8512 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -92.5363 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -99.7273 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 134.3151 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 16.9275 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -60.3252 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -178.1343 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 67.111 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -61.5988 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -176.7863 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 61.2133 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 172.3965 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 57.209 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -64.7914 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 56.742 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -58.4455 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 179.5541 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -89.0878 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 30.169 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 148.4691 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 55.2288 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 174.7741 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -65.8066 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 177.101 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -63.3537 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 56.0656 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -65.4637 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 54.0815 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 173.5008 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -73.2357 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 9.28 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 0.3193 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 63.2765 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076682 2.056799 -0.524229 2 1 0 0.530522 1.897344 -1.413567 3 1 0 -1.112643 2.191968 -0.832130 4 1 0 0.259697 2.965314 -0.027853 5 6 0 0.040424 0.870941 0.407056 6 1 0 -0.481154 1.061295 1.346881 7 6 0 -0.463227 -0.458006 -0.185798 8 1 0 -0.396091 -0.449095 -1.275274 9 6 0 -1.859834 -0.846378 0.265991 10 1 0 -1.846959 -0.975355 1.350626 11 1 0 -2.085551 -1.821614 -0.166085 12 6 0 -2.936979 0.157261 -0.128327 13 1 0 -2.934364 0.340524 -1.203814 14 1 0 -3.920646 -0.222544 0.142213 15 1 0 -2.807630 1.114725 0.376775 16 8 0 1.398019 0.697691 0.875204 17 8 0 2.252546 0.483949 -0.156411 18 1 0 1.999566 -0.626958 -0.490397 19 8 0 0.414120 -1.508077 0.280521 20 8 0 1.456434 -1.667295 -0.571926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088597 0.000000 3 H 1.089170 1.767728 0.000000 4 H 1.088549 1.770341 1.768685 0.000000 5 C 1.512370 2.146710 2.147151 2.150261 0.000000 6 H 2.157702 3.056556 2.534815 2.462527 1.091581 7 C 2.566748 2.835951 2.803899 3.502383 1.539883 8 H 2.635450 2.526561 2.772190 3.693820 2.182493 9 C 3.497502 4.007833 3.315978 4.371242 2.565164 10 H 3.980317 4.641721 3.916067 4.676225 2.803810 11 H 4.382455 4.714943 4.183181 5.332352 3.478234 12 C 3.456339 4.086966 2.821980 4.256054 3.108199 13 H 3.402026 3.804354 2.623863 4.298189 3.424267 14 H 4.518364 5.169842 3.829372 5.259908 4.117757 15 H 3.026118 3.867955 2.344117 3.605122 2.858629 16 O 2.445471 2.725837 3.383974 2.693214 1.446459 17 O 2.834511 2.558025 3.833853 3.185144 2.315328 18 H 3.393302 3.063075 4.212952 4.018147 2.624378 19 O 3.687391 3.805308 4.154435 4.486665 2.411511 20 O 4.027604 3.777873 4.643466 4.815523 3.066942 6 7 8 9 10 6 H 0.000000 7 C 2.158171 0.000000 8 H 3.027245 1.091579 0.000000 9 C 2.590038 1.518374 2.162378 0.000000 10 H 2.452220 2.131424 3.045870 1.092353 0.000000 11 H 3.629644 2.119376 2.443028 1.090285 1.753138 12 C 3.004096 2.549766 2.852941 1.524146 2.158302 13 H 3.611619 2.789359 2.659217 2.173402 3.072321 14 H 3.863881 3.480917 3.805665 2.156719 2.515386 15 H 2.521200 2.878576 3.315166 2.180943 2.497941 16 O 1.971289 2.434255 3.026302 3.656350 3.681711 17 O 3.172749 2.874642 3.022864 4.342795 4.605071 18 H 3.518488 2.487302 2.527219 3.938938 4.278610 19 O 2.922381 1.445628 2.048995 2.368316 2.557615 20 O 3.857625 2.301428 2.326061 3.517619 3.884249 11 12 13 14 15 11 H 0.000000 12 C 2.154600 0.000000 13 H 2.544053 1.090992 0.000000 14 H 2.453496 1.088598 1.761132 0.000000 15 H 3.072162 1.090227 1.764571 1.755595 0.000000 16 O 4.423397 4.482337 4.818654 5.447229 4.255565 17 O 4.912719 5.199874 5.293549 6.220660 5.127139 18 H 4.268555 5.011544 5.078252 5.967634 5.185998 19 O 2.558538 3.764355 4.102794 4.523485 4.155481 20 O 3.568498 4.777852 4.869263 5.613403 5.178987 16 17 18 19 20 16 O 0.000000 17 O 1.356515 0.000000 18 H 1.995350 1.187291 0.000000 19 O 2.487392 2.745704 1.970869 0.000000 20 O 2.773221 2.331158 1.176410 1.355889 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085618 2.053999 -0.525019 2 1 0 0.521604 1.899650 -1.415245 3 1 0 -1.122828 2.182523 -0.831559 4 1 0 0.245208 2.964200 -0.028001 5 6 0 0.040577 0.867905 0.404776 6 1 0 -0.481171 1.053672 1.345425 7 6 0 -0.454793 -0.463738 -0.189004 8 1 0 -0.388997 -0.453142 -1.278547 9 6 0 -1.848219 -0.862035 0.263970 10 1 0 -1.833201 -0.992150 1.348442 11 1 0 -2.067859 -1.838282 -0.168953 12 6 0 -2.932571 0.134760 -0.127949 13 1 0 -2.932453 0.319253 -1.203228 14 1 0 -3.913335 -0.251979 0.143305 15 1 0 -2.809090 1.092502 0.378093 16 8 0 1.399858 0.703288 0.871145 17 8 0 2.254597 0.496483 -0.161708 18 1 0 2.008723 -0.615726 -0.496665 19 8 0 0.430162 -1.508393 0.275096 20 8 0 1.472526 -1.659611 -0.578746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2563017 1.3392239 0.9535176 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.0383298149 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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. Nuclear repulsion after empirical dispersion term = 521.0255821235 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.832433177 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.14422866D+03 **** Warning!!: The largest beta MO coefficient is 0.14351198D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 9.93D+01 5.87D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D+01 4.25D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D+00 2.46D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.18D-02 2.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.42D-04 2.05D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.70D-06 2.30D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.11D-08 2.50D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.37D-10 2.62D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.79D-12 1.87D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 9.68D-14 2.14D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.26D-15 4.58D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.63D-15 7.50D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-15 4.58D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 7.31D-15 1.10D-08. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.13D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 93.13 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: Alpha Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 2-A. Alpha occ. eigenvalues -- -19.35569 -19.35415 -19.32281 -19.32037 -10.36617 Alpha occ. eigenvalues -- -10.36360 -10.30804 -10.29845 -10.29467 -1.29661 Alpha occ. eigenvalues -- -1.26439 -1.03779 -0.97687 -0.91127 -0.86575 Alpha occ. eigenvalues -- -0.80043 -0.74006 -0.69890 -0.66821 -0.62595 Alpha occ. eigenvalues -- -0.61416 -0.58904 -0.56202 -0.55040 -0.53412 Alpha occ. eigenvalues -- -0.52851 -0.51728 -0.50211 -0.48436 -0.47819 Alpha occ. eigenvalues -- -0.45856 -0.45301 -0.43804 -0.40201 -0.38352 Alpha occ. eigenvalues -- -0.37022 -0.35218 Alpha virt. eigenvalues -- 0.02509 0.03410 0.03481 0.04383 0.05209 Alpha virt. eigenvalues -- 0.05655 0.05738 0.06150 0.06957 0.07937 Alpha virt. eigenvalues -- 0.08325 0.09405 0.10467 0.10799 0.11022 Alpha virt. eigenvalues -- 0.11423 0.11694 0.12076 0.12551 0.12767 Alpha virt. eigenvalues -- 0.13521 0.14361 0.14531 0.14626 0.14884 Alpha virt. eigenvalues -- 0.15025 0.15439 0.16181 0.16530 0.17638 Alpha virt. eigenvalues -- 0.18148 0.18936 0.19260 0.19817 0.20540 Alpha virt. eigenvalues -- 0.20960 0.21536 0.21991 0.22221 0.22982 Alpha virt. eigenvalues -- 0.23736 0.24092 0.24425 0.24629 0.25216 Alpha virt. eigenvalues -- 0.25664 0.26942 0.27297 0.27374 0.28543 Alpha virt. eigenvalues -- 0.28876 0.29377 0.30017 0.30121 0.30821 Alpha virt. eigenvalues -- 0.31263 0.31616 0.32375 0.32581 0.33022 Alpha virt. eigenvalues -- 0.33406 0.34012 0.34375 0.34834 0.34891 Alpha virt. eigenvalues -- 0.35477 0.36246 0.37078 0.37325 0.37624 Alpha virt. eigenvalues -- 0.37955 0.38181 0.38609 0.39656 0.39848 Alpha virt. eigenvalues -- 0.40362 0.40931 0.41481 0.41940 0.42641 Alpha virt. eigenvalues -- 0.43376 0.43989 0.44513 0.45159 0.45534 Alpha virt. eigenvalues -- 0.45847 0.46059 0.46810 0.47527 0.47881 Alpha virt. eigenvalues -- 0.48565 0.49181 0.49421 0.49889 0.50363 Alpha virt. eigenvalues -- 0.51554 0.51697 0.52057 0.52583 0.52673 Alpha virt. eigenvalues -- 0.53709 0.54461 0.54715 0.55169 0.56095 Alpha virt. eigenvalues -- 0.56519 0.56947 0.57144 0.58347 0.58601 Alpha virt. eigenvalues -- 0.59288 0.60243 0.60619 0.61158 0.61700 Alpha virt. eigenvalues -- 0.62050 0.62719 0.62963 0.64041 0.64618 Alpha virt. eigenvalues -- 0.65113 0.65707 0.66323 0.67377 0.68537 Alpha virt. eigenvalues -- 0.69883 0.70519 0.71792 0.72276 0.73131 Alpha virt. eigenvalues -- 0.73897 0.74155 0.75185 0.75803 0.76509 Alpha virt. eigenvalues -- 0.77114 0.77794 0.78934 0.79602 0.79743 Alpha virt. eigenvalues -- 0.81243 0.81870 0.82574 0.82951 0.83476 Alpha virt. eigenvalues -- 0.84435 0.84989 0.85491 0.85611 0.86646 Alpha virt. eigenvalues -- 0.87083 0.87909 0.88109 0.88540 0.89321 Alpha virt. eigenvalues -- 0.89840 0.89962 0.90839 0.92413 0.92852 Alpha virt. eigenvalues -- 0.93367 0.94045 0.94577 0.95140 0.96111 Alpha virt. eigenvalues -- 0.96500 0.97186 0.98171 0.98319 0.99198 Alpha virt. eigenvalues -- 1.00428 1.01175 1.01594 1.02272 1.02895 Alpha virt. eigenvalues -- 1.03048 1.03797 1.04634 1.04773 1.05508 Alpha virt. eigenvalues -- 1.06240 1.06804 1.07320 1.07651 1.09012 Alpha virt. eigenvalues -- 1.09520 1.10589 1.12076 1.12224 1.12525 Alpha virt. eigenvalues -- 1.13731 1.13883 1.14586 1.15031 1.16094 Alpha virt. eigenvalues -- 1.16415 1.17552 1.18809 1.19839 1.20200 Alpha virt. eigenvalues -- 1.21190 1.21506 1.21942 1.22480 1.23196 Alpha virt. eigenvalues -- 1.23862 1.24115 1.26345 1.27371 1.27677 Alpha virt. eigenvalues -- 1.28099 1.28709 1.30162 1.31127 1.31576 Alpha virt. eigenvalues -- 1.32131 1.32690 1.33810 1.34655 1.36351 Alpha virt. eigenvalues -- 1.37622 1.37749 1.38422 1.39484 1.40011 Alpha virt. eigenvalues -- 1.40557 1.41756 1.42939 1.43117 1.43710 Alpha virt. eigenvalues -- 1.44814 1.45384 1.46022 1.46562 1.47447 Alpha virt. eigenvalues -- 1.48470 1.49868 1.50001 1.51173 1.52751 Alpha virt. eigenvalues -- 1.53231 1.53661 1.53969 1.54800 1.55496 Alpha virt. eigenvalues -- 1.56407 1.56943 1.57587 1.58280 1.58870 Alpha virt. eigenvalues -- 1.59634 1.60564 1.61698 1.62835 1.63414 Alpha virt. eigenvalues -- 1.64355 1.64502 1.65262 1.66601 1.67300 Alpha virt. eigenvalues -- 1.67667 1.67774 1.67996 1.69759 1.70320 Alpha virt. eigenvalues -- 1.71113 1.71646 1.71968 1.73625 1.73968 Alpha virt. eigenvalues -- 1.74631 1.74855 1.75228 1.75677 1.77382 Alpha virt. eigenvalues -- 1.77846 1.78460 1.80205 1.80979 1.81445 Alpha virt. eigenvalues -- 1.82069 1.82971 1.83688 1.85375 1.85728 Alpha virt. eigenvalues -- 1.87382 1.87611 1.87991 1.89667 1.90443 Alpha virt. eigenvalues -- 1.91378 1.92861 1.93545 1.94977 1.96031 Alpha virt. eigenvalues -- 1.96543 1.97527 1.98032 1.99299 2.00447 Alpha virt. eigenvalues -- 2.02117 2.02441 2.04306 2.06070 2.07210 Alpha virt. eigenvalues -- 2.08355 2.08907 2.09026 2.10201 2.12482 Alpha virt. eigenvalues -- 2.14024 2.14186 2.14502 2.16282 2.17067 Alpha virt. eigenvalues -- 2.17436 2.18101 2.18784 2.20203 2.22027 Alpha virt. eigenvalues -- 2.23034 2.24419 2.25449 2.25850 2.27268 Alpha virt. eigenvalues -- 2.28173 2.29482 2.30083 2.30786 2.33972 Alpha virt. eigenvalues -- 2.34920 2.35287 2.36672 2.37005 2.38838 Alpha virt. eigenvalues -- 2.40467 2.42230 2.43452 2.43521 2.45332 Alpha virt. eigenvalues -- 2.46765 2.48197 2.49587 2.51935 2.54813 Alpha virt. eigenvalues -- 2.55858 2.56788 2.57407 2.59425 2.61989 Alpha virt. eigenvalues -- 2.62811 2.64535 2.67149 2.68958 2.69755 Alpha virt. eigenvalues -- 2.72243 2.73987 2.75972 2.77515 2.79128 Alpha virt. eigenvalues -- 2.81294 2.82929 2.85198 2.86577 2.88829 Alpha virt. eigenvalues -- 2.89977 2.92699 2.93551 2.95440 2.95510 Alpha virt. eigenvalues -- 2.98614 3.00880 3.02249 3.03991 3.06008 Alpha virt. eigenvalues -- 3.07045 3.08764 3.10622 3.14470 3.15708 Alpha virt. eigenvalues -- 3.17874 3.18253 3.18511 3.20043 3.21981 Alpha virt. eigenvalues -- 3.23907 3.25639 3.27389 3.28356 3.29833 Alpha virt. eigenvalues -- 3.32217 3.33178 3.33682 3.35973 3.37468 Alpha virt. eigenvalues -- 3.38836 3.39442 3.41066 3.41690 3.43507 Alpha virt. eigenvalues -- 3.43852 3.45653 3.46493 3.47190 3.49457 Alpha virt. eigenvalues -- 3.50216 3.51272 3.52214 3.54327 3.55004 Alpha virt. eigenvalues -- 3.57391 3.58568 3.59887 3.60875 3.62325 Alpha virt. eigenvalues -- 3.63931 3.64702 3.65926 3.67222 3.68822 Alpha virt. eigenvalues -- 3.69252 3.71440 3.72138 3.73267 3.73612 Alpha virt. eigenvalues -- 3.74302 3.75567 3.78064 3.78502 3.81188 Alpha virt. eigenvalues -- 3.81420 3.83868 3.85343 3.85857 3.87998 Alpha virt. eigenvalues -- 3.88381 3.90328 3.93107 3.94021 3.95329 Alpha virt. eigenvalues -- 3.96380 3.98126 3.98782 3.99247 4.00527 Alpha virt. eigenvalues -- 4.02241 4.02898 4.04311 4.05562 4.06466 Alpha virt. eigenvalues -- 4.07818 4.09284 4.10186 4.10744 4.11694 Alpha virt. eigenvalues -- 4.13543 4.15137 4.15839 4.16621 4.19092 Alpha virt. eigenvalues -- 4.20404 4.22174 4.23508 4.24686 4.26129 Alpha virt. eigenvalues -- 4.27785 4.30164 4.30760 4.33282 4.33609 Alpha virt. eigenvalues -- 4.35687 4.37704 4.40256 4.41179 4.41927 Alpha virt. eigenvalues -- 4.43385 4.44664 4.48257 4.49543 4.50416 Alpha virt. eigenvalues -- 4.51700 4.52902 4.54750 4.57334 4.59856 Alpha virt. eigenvalues -- 4.60956 4.61911 4.64068 4.64130 4.64876 Alpha virt. eigenvalues -- 4.66647 4.67559 4.69345 4.70567 4.71654 Alpha virt. eigenvalues -- 4.74572 4.75365 4.76608 4.78992 4.80564 Alpha virt. eigenvalues -- 4.80853 4.84594 4.85392 4.86996 4.87551 Alpha virt. eigenvalues -- 4.90716 4.93156 4.94577 4.95171 4.98306 Alpha virt. eigenvalues -- 4.98829 4.99773 5.02296 5.02818 5.04001 Alpha virt. eigenvalues -- 5.07822 5.08661 5.09227 5.10458 5.11998 Alpha virt. eigenvalues -- 5.13755 5.15243 5.15665 5.18310 5.19746 Alpha virt. eigenvalues -- 5.22475 5.23239 5.25008 5.25845 5.27297 Alpha virt. eigenvalues -- 5.31486 5.32658 5.35401 5.37064 5.39127 Alpha virt. eigenvalues -- 5.40400 5.42135 5.44608 5.45677 5.50099 Alpha virt. eigenvalues -- 5.50665 5.53634 5.56254 5.60859 5.62947 Alpha virt. eigenvalues -- 5.63843 5.67181 5.72527 5.74845 5.76761 Alpha virt. eigenvalues -- 5.76866 5.79347 5.84603 5.86798 5.88738 Alpha virt. eigenvalues -- 5.91659 5.93655 5.95837 5.96738 5.97693 Alpha virt. eigenvalues -- 6.03825 6.06037 6.06324 6.12324 6.14117 Alpha virt. eigenvalues -- 6.19057 6.24000 6.25855 6.29848 6.32627 Alpha virt. eigenvalues -- 6.36435 6.38021 6.42599 6.44204 6.47697 Alpha virt. eigenvalues -- 6.48903 6.53249 6.54293 6.55747 6.58123 Alpha virt. eigenvalues -- 6.58992 6.62981 6.65288 6.67720 6.68500 Alpha virt. eigenvalues -- 6.72542 6.74639 6.75727 6.78164 6.85513 Alpha virt. eigenvalues -- 6.90950 6.92646 6.94176 7.01076 7.02548 Alpha virt. eigenvalues -- 7.03200 7.04524 7.06079 7.07628 7.09203 Alpha virt. eigenvalues -- 7.12542 7.14302 7.15521 7.18712 7.21508 Alpha virt. eigenvalues -- 7.30886 7.35682 7.37906 7.39919 7.47454 Alpha virt. eigenvalues -- 7.53243 7.55718 7.64969 7.79894 7.83030 Alpha virt. eigenvalues -- 7.88418 8.00622 8.10983 8.36132 8.48594 Alpha virt. eigenvalues -- 8.60419 14.32978 14.73906 15.23822 15.50802 Alpha virt. eigenvalues -- 17.29463 17.53430 18.20006 18.75279 19.00746 Beta occ. eigenvalues -- -19.35038 -19.34891 -19.31374 -19.31132 -10.36619 Beta occ. eigenvalues -- -10.36369 -10.30804 -10.29844 -10.29467 -1.28098 Beta occ. eigenvalues -- -1.24801 -1.02225 -0.95695 -0.90623 -0.86258 Beta occ. eigenvalues -- -0.79695 -0.73659 -0.69549 -0.65317 -0.61821 Beta occ. eigenvalues -- -0.60183 -0.57716 -0.55764 -0.54540 -0.52305 Beta occ. eigenvalues -- -0.50703 -0.50533 -0.49424 -0.47533 -0.46624 Beta occ. eigenvalues -- -0.45116 -0.44630 -0.43587 -0.39274 -0.36015 Beta occ. eigenvalues -- -0.33632 Beta virt. eigenvalues -- -0.08851 0.02511 0.03410 0.03487 0.04379 Beta virt. eigenvalues -- 0.05225 0.05661 0.05745 0.06162 0.06902 Beta virt. eigenvalues -- 0.07951 0.08359 0.09572 0.10528 0.10851 Beta virt. eigenvalues -- 0.11033 0.11431 0.11733 0.12125 0.12711 Beta virt. eigenvalues -- 0.12841 0.13574 0.14544 0.14608 0.14665 Beta virt. eigenvalues -- 0.15007 0.15100 0.15508 0.16251 0.16640 Beta virt. eigenvalues -- 0.17864 0.18284 0.19097 0.19261 0.19991 Beta virt. eigenvalues -- 0.20544 0.20954 0.21697 0.22051 0.22318 Beta virt. eigenvalues -- 0.23050 0.23755 0.24167 0.24511 0.24686 Beta virt. eigenvalues -- 0.25340 0.25733 0.26984 0.27369 0.27428 Beta virt. eigenvalues -- 0.28562 0.28930 0.29452 0.30102 0.30149 Beta virt. eigenvalues -- 0.30871 0.31289 0.31706 0.32399 0.32588 Beta virt. eigenvalues -- 0.33075 0.33462 0.34043 0.34441 0.34876 Beta virt. eigenvalues -- 0.34973 0.35481 0.36275 0.37223 0.37392 Beta virt. eigenvalues -- 0.37716 0.38004 0.38219 0.38679 0.39734 Beta virt. eigenvalues -- 0.39968 0.40613 0.41158 0.41593 0.41960 Beta virt. eigenvalues -- 0.42670 0.43477 0.44012 0.44583 0.45263 Beta virt. eigenvalues -- 0.45573 0.45865 0.46138 0.46895 0.47556 Beta virt. eigenvalues -- 0.47948 0.48656 0.49261 0.49716 0.49941 Beta virt. eigenvalues -- 0.50429 0.51572 0.51790 0.52149 0.52641 Beta virt. eigenvalues -- 0.52839 0.53738 0.54501 0.54733 0.55195 Beta virt. eigenvalues -- 0.56109 0.56576 0.56963 0.57197 0.58380 Beta virt. eigenvalues -- 0.58652 0.59321 0.60291 0.60693 0.61192 Beta virt. eigenvalues -- 0.61749 0.62067 0.62792 0.63067 0.64136 Beta virt. eigenvalues -- 0.64644 0.65341 0.65749 0.66397 0.67403 Beta virt. eigenvalues -- 0.68584 0.69959 0.70588 0.71866 0.72352 Beta virt. eigenvalues -- 0.73175 0.73991 0.74186 0.75225 0.75847 Beta virt. eigenvalues -- 0.76572 0.77132 0.77897 0.78987 0.79695 Beta virt. eigenvalues -- 0.79789 0.81274 0.81915 0.82625 0.83065 Beta virt. eigenvalues -- 0.83580 0.84493 0.85000 0.85530 0.85643 Beta virt. eigenvalues -- 0.86690 0.87128 0.87944 0.88148 0.88616 Beta virt. eigenvalues -- 0.89364 0.89928 0.90056 0.90877 0.92435 Beta virt. eigenvalues -- 0.93060 0.93442 0.94125 0.94650 0.95203 Beta virt. eigenvalues -- 0.96251 0.96578 0.97239 0.98365 0.98473 Beta virt. eigenvalues -- 0.99293 1.00501 1.01233 1.01704 1.02288 Beta virt. eigenvalues -- 1.02943 1.03117 1.03912 1.04705 1.04817 Beta virt. eigenvalues -- 1.05577 1.06312 1.06867 1.07482 1.07729 Beta virt. eigenvalues -- 1.09080 1.09574 1.10625 1.12157 1.12378 Beta virt. eigenvalues -- 1.12553 1.13749 1.13924 1.14634 1.15120 Beta virt. eigenvalues -- 1.16145 1.16465 1.17575 1.18855 1.19913 Beta virt. eigenvalues -- 1.20242 1.21230 1.21553 1.21977 1.22586 Beta virt. eigenvalues -- 1.23236 1.23901 1.24140 1.26448 1.27439 Beta virt. eigenvalues -- 1.27730 1.28154 1.28805 1.30228 1.31176 Beta virt. eigenvalues -- 1.31647 1.32275 1.32739 1.33892 1.34709 Beta virt. eigenvalues -- 1.36419 1.37691 1.37789 1.38562 1.39563 Beta virt. eigenvalues -- 1.40118 1.40588 1.41825 1.43013 1.43166 Beta virt. eigenvalues -- 1.43731 1.44881 1.45469 1.46239 1.46708 Beta virt. eigenvalues -- 1.47589 1.48535 1.49956 1.50083 1.51209 Beta virt. eigenvalues -- 1.52840 1.53317 1.53702 1.53996 1.54869 Beta virt. eigenvalues -- 1.55565 1.56463 1.57060 1.57683 1.58317 Beta virt. eigenvalues -- 1.58992 1.59698 1.60630 1.61748 1.62911 Beta virt. eigenvalues -- 1.63494 1.64398 1.64547 1.65300 1.66703 Beta virt. eigenvalues -- 1.67354 1.67797 1.67830 1.68176 1.69836 Beta virt. eigenvalues -- 1.70365 1.71181 1.71704 1.72050 1.73752 Beta virt. eigenvalues -- 1.74145 1.74747 1.74981 1.75394 1.75791 Beta virt. eigenvalues -- 1.77507 1.78046 1.78594 1.80292 1.81075 Beta virt. eigenvalues -- 1.81591 1.82479 1.83154 1.83788 1.85455 Beta virt. eigenvalues -- 1.85845 1.87451 1.87671 1.88107 1.89738 Beta virt. eigenvalues -- 1.90582 1.91574 1.92950 1.93652 1.95101 Beta virt. eigenvalues -- 1.96198 1.96615 1.97637 1.98140 1.99411 Beta virt. eigenvalues -- 2.00587 2.02250 2.02523 2.04459 2.06204 Beta virt. eigenvalues -- 2.07311 2.08523 2.09081 2.09212 2.10380 Beta virt. eigenvalues -- 2.12651 2.14114 2.14316 2.14596 2.16483 Beta virt. eigenvalues -- 2.17174 2.17587 2.18285 2.18974 2.20459 Beta virt. eigenvalues -- 2.22147 2.23227 2.24524 2.25648 2.26248 Beta virt. eigenvalues -- 2.27377 2.28503 2.29638 2.30282 2.31018 Beta virt. eigenvalues -- 2.34138 2.35193 2.35647 2.37019 2.37362 Beta virt. eigenvalues -- 2.39046 2.40812 2.42698 2.43656 2.43814 Beta virt. eigenvalues -- 2.45562 2.47005 2.48405 2.50124 2.52260 Beta virt. eigenvalues -- 2.55038 2.56041 2.56973 2.57730 2.59833 Beta virt. eigenvalues -- 2.62605 2.63170 2.64789 2.67498 2.69299 Beta virt. eigenvalues -- 2.70079 2.72646 2.74365 2.76371 2.77981 Beta virt. eigenvalues -- 2.79503 2.81614 2.83225 2.85547 2.86822 Beta virt. eigenvalues -- 2.89322 2.90363 2.93088 2.94035 2.95793 Beta virt. eigenvalues -- 2.95918 2.98882 3.01172 3.02404 3.04266 Beta virt. eigenvalues -- 3.06348 3.07287 3.09231 3.11021 3.14806 Beta virt. eigenvalues -- 3.15824 3.18122 3.18633 3.19010 3.20386 Beta virt. eigenvalues -- 3.22062 3.24082 3.25933 3.27573 3.28636 Beta virt. eigenvalues -- 3.30072 3.32354 3.33398 3.33854 3.36134 Beta virt. eigenvalues -- 3.37593 3.39104 3.39709 3.41159 3.41802 Beta virt. eigenvalues -- 3.43763 3.44184 3.45858 3.46583 3.47267 Beta virt. eigenvalues -- 3.49542 3.50279 3.51454 3.52290 3.54402 Beta virt. eigenvalues -- 3.55120 3.57509 3.58661 3.59968 3.60954 Beta virt. eigenvalues -- 3.62376 3.64032 3.64780 3.65990 3.67316 Beta virt. eigenvalues -- 3.68915 3.69305 3.71466 3.72189 3.73331 Beta virt. eigenvalues -- 3.73669 3.74354 3.75627 3.78131 3.78558 Beta virt. eigenvalues -- 3.81219 3.81515 3.83901 3.85398 3.85904 Beta virt. eigenvalues -- 3.88066 3.88426 3.90393 3.93143 3.94055 Beta virt. eigenvalues -- 3.95384 3.96426 3.98168 3.98769 3.99285 Beta virt. eigenvalues -- 4.00535 4.02252 4.02941 4.04353 4.05569 Beta virt. eigenvalues -- 4.06464 4.07863 4.09362 4.10241 4.10764 Beta virt. eigenvalues -- 4.11749 4.13632 4.15186 4.15978 4.16692 Beta virt. eigenvalues -- 4.19079 4.20405 4.22288 4.23590 4.24768 Beta virt. eigenvalues -- 4.26194 4.27894 4.30285 4.30830 4.33366 Beta virt. eigenvalues -- 4.33702 4.35839 4.38077 4.40541 4.41523 Beta virt. eigenvalues -- 4.42126 4.43609 4.44667 4.48280 4.49701 Beta virt. eigenvalues -- 4.50653 4.51879 4.52990 4.55080 4.57498 Beta virt. eigenvalues -- 4.60024 4.61022 4.61978 4.64204 4.64339 Beta virt. eigenvalues -- 4.65418 4.66725 4.67755 4.69476 4.70684 Beta virt. eigenvalues -- 4.71849 4.74646 4.75492 4.76727 4.79133 Beta virt. eigenvalues -- 4.80805 4.81048 4.84730 4.85559 4.87203 Beta virt. eigenvalues -- 4.87753 4.90809 4.93289 4.94873 4.95292 Beta virt. eigenvalues -- 4.98377 4.98906 4.99739 5.02469 5.03023 Beta virt. eigenvalues -- 5.04081 5.07853 5.08690 5.09357 5.10621 Beta virt. eigenvalues -- 5.12067 5.14015 5.15288 5.15704 5.18607 Beta virt. eigenvalues -- 5.19805 5.22624 5.23295 5.25130 5.25900 Beta virt. eigenvalues -- 5.27378 5.31525 5.32795 5.35511 5.37158 Beta virt. eigenvalues -- 5.39178 5.40443 5.42236 5.44666 5.45721 Beta virt. eigenvalues -- 5.50164 5.50751 5.53672 5.56310 5.61079 Beta virt. eigenvalues -- 5.62993 5.63969 5.67568 5.73158 5.75302 Beta virt. eigenvalues -- 5.76939 5.77503 5.79786 5.84977 5.86996 Beta virt. eigenvalues -- 5.89016 5.91929 5.93754 5.95928 5.97079 Beta virt. eigenvalues -- 5.97744 6.03982 6.06244 6.06702 6.13275 Beta virt. eigenvalues -- 6.14759 6.19966 6.24913 6.26612 6.30127 Beta virt. eigenvalues -- 6.33533 6.37191 6.38716 6.43591 6.45204 Beta virt. eigenvalues -- 6.48329 6.49110 6.54155 6.55240 6.56592 Beta virt. eigenvalues -- 6.59060 6.59455 6.63286 6.66410 6.68433 Beta virt. eigenvalues -- 6.68914 6.73576 6.75707 6.76708 6.79717 Beta virt. eigenvalues -- 6.86793 6.91879 6.94762 6.96148 7.02807 Beta virt. eigenvalues -- 7.04324 7.04920 7.06195 7.08004 7.09252 Beta virt. eigenvalues -- 7.10735 7.13360 7.15417 7.16425 7.20316 Beta virt. eigenvalues -- 7.23346 7.32725 7.37503 7.39769 7.41583 Beta virt. eigenvalues -- 7.49175 7.54986 7.57339 7.67080 7.80712 Beta virt. eigenvalues -- 7.83977 7.89791 8.02243 8.12436 8.36750 Beta virt. eigenvalues -- 8.49201 8.62264 14.34200 14.74995 15.24628 Beta virt. eigenvalues -- 15.51628 17.29469 17.53455 18.20009 18.75296 Beta virt. eigenvalues -- 19.00752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.247380 0.430005 0.300761 0.497872 -0.396777 -0.108232 2 H 0.430005 0.389374 -0.018610 0.010845 -0.017145 -0.008877 3 H 0.300761 -0.018610 0.359912 -0.013107 0.036521 0.004888 4 H 0.497872 0.010845 -0.013107 0.378885 -0.062945 -0.028033 5 C -0.396777 -0.017145 0.036521 -0.062945 6.725587 0.288163 6 H -0.108232 -0.008877 0.004888 -0.028033 0.288163 0.586787 7 C 0.044424 -0.044649 -0.019966 0.019123 -0.527565 -0.118086 8 H -0.007368 -0.008447 0.004764 0.001665 -0.040322 0.020462 9 C -0.010691 0.002621 0.009111 -0.004249 0.051559 -0.004779 10 H 0.001315 0.000129 0.003023 0.000259 -0.072755 -0.045098 11 H -0.002236 -0.000182 -0.001812 0.000115 0.035231 -0.000254 12 C 0.011129 0.001768 0.003733 0.001047 -0.054725 0.014984 13 H -0.006139 0.000604 -0.005425 -0.000352 -0.007509 -0.002933 14 H 0.006746 0.000209 0.002588 0.000274 -0.005219 0.000506 15 H -0.024125 -0.001518 -0.001840 -0.001697 0.057825 0.008623 16 O 0.075461 -0.000039 -0.003725 0.002386 -0.525730 0.005205 17 O -0.001821 -0.008737 -0.003312 0.002226 -0.085158 -0.009423 18 H 0.017536 -0.002576 0.000728 0.001403 -0.023719 0.005323 19 O -0.005298 0.004305 0.000882 -0.003058 0.146992 0.012781 20 O 0.000648 -0.000561 0.000820 0.000179 0.050136 -0.000762 7 8 9 10 11 12 1 C 0.044424 -0.007368 -0.010691 0.001315 -0.002236 0.011129 2 H -0.044649 -0.008447 0.002621 0.000129 -0.000182 0.001768 3 H -0.019966 0.004764 0.009111 0.003023 -0.001812 0.003733 4 H 0.019123 0.001665 -0.004249 0.000259 0.000115 0.001047 5 C -0.527565 -0.040322 0.051559 -0.072755 0.035231 -0.054725 6 H -0.118086 0.020462 -0.004779 -0.045098 -0.000254 0.014984 7 C 6.436260 0.166023 -0.225507 -0.018141 -0.123930 0.060787 8 H 0.166023 0.541023 -0.073876 -0.007990 -0.016182 0.014507 9 C -0.225507 -0.073876 5.804521 0.479862 0.476253 -0.075620 10 H -0.018141 -0.007990 0.479862 0.596305 -0.038104 -0.070036 11 H -0.123930 -0.016182 0.476253 -0.038104 0.512829 -0.072686 12 C 0.060787 0.014507 -0.075620 -0.070036 -0.072686 5.923941 13 H 0.021439 -0.015422 0.030966 0.007159 0.001168 0.353640 14 H -0.006844 0.001325 -0.080145 -0.017559 -0.018118 0.523223 15 H -0.051555 -0.002765 0.044612 -0.013273 0.009310 0.281640 16 O 0.171053 0.014705 0.012159 0.004017 -0.000350 -0.000287 17 O 0.046139 -0.005512 -0.006372 -0.001024 -0.002456 0.000426 18 H -0.013033 0.017370 -0.001342 -0.000790 -0.001813 0.000076 19 O -0.269885 -0.107834 0.047672 0.010808 0.033132 0.004282 20 O -0.117647 0.025805 -0.047554 -0.006669 -0.008443 0.000026 13 14 15 16 17 18 1 C -0.006139 0.006746 -0.024125 0.075461 -0.001821 0.017536 2 H 0.000604 0.000209 -0.001518 -0.000039 -0.008737 -0.002576 3 H -0.005425 0.002588 -0.001840 -0.003725 -0.003312 0.000728 4 H -0.000352 0.000274 -0.001697 0.002386 0.002226 0.001403 5 C -0.007509 -0.005219 0.057825 -0.525730 -0.085158 -0.023719 6 H -0.002933 0.000506 0.008623 0.005205 -0.009423 0.005323 7 C 0.021439 -0.006844 -0.051555 0.171053 0.046139 -0.013033 8 H -0.015422 0.001325 -0.002765 0.014705 -0.005512 0.017370 9 C 0.030966 -0.080145 0.044612 0.012159 -0.006372 -0.001342 10 H 0.007159 -0.017559 -0.013273 0.004017 -0.001024 -0.000790 11 H 0.001168 -0.018118 0.009310 -0.000350 -0.002456 -0.001813 12 C 0.353640 0.523223 0.281640 -0.000287 0.000426 0.000076 13 H 0.392414 -0.026742 -0.001752 -0.000518 0.000857 -0.000331 14 H -0.026742 0.455416 -0.026660 0.000150 -0.000056 0.000343 15 H -0.001752 -0.026660 0.424490 -0.002493 0.000342 0.000037 16 O -0.000518 0.000150 -0.002493 8.899506 -0.289995 0.036216 17 O 0.000857 -0.000056 0.000342 -0.289995 8.921518 0.048771 18 H -0.000331 0.000343 0.000037 0.036216 0.048771 0.497629 19 O 0.000230 -0.000171 0.001479 -0.012648 0.046432 0.017659 20 O -0.001152 0.000623 0.000482 0.038383 -0.228527 0.080848 19 20 1 C -0.005298 0.000648 2 H 0.004305 -0.000561 3 H 0.000882 0.000820 4 H -0.003058 0.000179 5 C 0.146992 0.050136 6 H 0.012781 -0.000762 7 C -0.269885 -0.117647 8 H -0.107834 0.025805 9 C 0.047672 -0.047554 10 H 0.010808 -0.006669 11 H 0.033132 -0.008443 12 C 0.004282 0.000026 13 H 0.000230 -0.001152 14 H -0.000171 0.000623 15 H 0.001479 0.000482 16 O -0.012648 0.038383 17 O 0.046432 -0.228527 18 H 0.017659 0.080848 19 O 8.780951 -0.268603 20 O -0.268603 8.912602 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011198 -0.001304 0.004912 -0.002494 0.012047 -0.000575 2 H -0.001304 0.002808 -0.000936 0.000460 -0.001520 -0.000722 3 H 0.004912 -0.000936 -0.000604 0.000270 -0.002460 0.000051 4 H -0.002494 0.000460 0.000270 0.000953 0.001096 -0.000176 5 C 0.012047 -0.001520 -0.002460 0.001096 -0.000213 -0.002033 6 H -0.000575 -0.000722 0.000051 -0.000176 -0.002033 -0.002320 7 C -0.002318 0.003029 -0.001280 0.000827 -0.004741 0.005162 8 H -0.000449 0.000212 0.000444 -0.000259 0.000841 0.001651 9 C 0.001054 0.000134 -0.000395 0.000169 0.000501 -0.000596 10 H -0.000017 0.000175 0.000068 -0.000037 0.000672 0.001506 11 H 0.001578 -0.000150 -0.000092 0.000137 -0.003668 -0.000407 12 C -0.001020 -0.000628 0.000399 -0.000090 -0.000202 -0.000909 13 H -0.000276 -0.000176 -0.000011 -0.000029 0.000248 -0.000054 14 H -0.000615 0.000005 0.000050 -0.000051 0.000183 -0.000033 15 H 0.001053 -0.000174 -0.000180 0.000091 -0.000585 -0.000178 16 O -0.007524 0.000813 -0.000322 -0.000598 -0.003406 0.004836 17 O 0.004444 -0.001901 0.000490 0.000017 0.002623 0.000733 18 H -0.003691 -0.000613 0.000018 -0.000223 -0.001258 -0.000787 19 O 0.000047 -0.000729 -0.000162 0.000145 -0.009888 0.000869 20 O 0.001380 0.000385 0.000047 0.000112 0.012815 -0.000925 7 8 9 10 11 12 1 C -0.002318 -0.000449 0.001054 -0.000017 0.001578 -0.001020 2 H 0.003029 0.000212 0.000134 0.000175 -0.000150 -0.000628 3 H -0.001280 0.000444 -0.000395 0.000068 -0.000092 0.000399 4 H 0.000827 -0.000259 0.000169 -0.000037 0.000137 -0.000090 5 C -0.004741 0.000841 0.000501 0.000672 -0.003668 -0.000202 6 H 0.005162 0.001651 -0.000596 0.001506 -0.000407 -0.000909 7 C 0.040537 -0.000781 -0.009514 0.007957 -0.034752 0.001323 8 H -0.000781 0.003040 -0.000151 -0.001283 -0.000755 -0.000539 9 C -0.009514 -0.000151 0.003251 -0.000258 -0.000004 0.000722 10 H 0.007957 -0.001283 -0.000258 -0.002355 -0.008423 0.003460 11 H -0.034752 -0.000755 -0.000004 -0.008423 0.033984 0.002502 12 C 0.001323 -0.000539 0.000722 0.003460 0.002502 -0.004370 13 H 0.000028 -0.000478 0.000528 0.000173 -0.000191 -0.000963 14 H 0.004994 -0.000013 -0.000793 0.002264 -0.004814 -0.000854 15 H -0.003764 0.000254 0.001087 -0.000983 0.002671 0.000607 16 O -0.009603 -0.001220 0.002705 -0.000726 0.002191 0.000488 17 O 0.008395 0.005725 -0.002725 0.000500 -0.001341 -0.000315 18 H 0.005350 -0.000204 -0.002516 0.000116 -0.000617 -0.000111 19 O -0.016222 -0.003662 0.004771 -0.003295 0.017333 0.000655 20 O -0.003668 -0.000480 0.002019 0.000107 -0.002006 0.000334 13 14 15 16 17 18 1 C -0.000276 -0.000615 0.001053 -0.007524 0.004444 -0.003691 2 H -0.000176 0.000005 -0.000174 0.000813 -0.001901 -0.000613 3 H -0.000011 0.000050 -0.000180 -0.000322 0.000490 0.000018 4 H -0.000029 -0.000051 0.000091 -0.000598 0.000017 -0.000223 5 C 0.000248 0.000183 -0.000585 -0.003406 0.002623 -0.001258 6 H -0.000054 -0.000033 -0.000178 0.004836 0.000733 -0.000787 7 C 0.000028 0.004994 -0.003764 -0.009603 0.008395 0.005350 8 H -0.000478 -0.000013 0.000254 -0.001220 0.005725 -0.000204 9 C 0.000528 -0.000793 0.001087 0.002705 -0.002725 -0.002516 10 H 0.000173 0.002264 -0.000983 -0.000726 0.000500 0.000116 11 H -0.000191 -0.004814 0.002671 0.002191 -0.001341 -0.000617 12 C -0.000963 -0.000854 0.000607 0.000488 -0.000315 -0.000111 13 H 0.000736 -0.000162 0.000762 -0.000014 -0.000009 -0.000029 14 H -0.000162 0.001981 -0.001457 -0.000046 0.000044 0.000005 15 H 0.000762 -0.001457 0.000139 0.000179 -0.000213 -0.000016 16 O -0.000014 -0.000046 0.000179 0.276693 -0.079709 -0.005996 17 O -0.000009 0.000044 -0.000213 -0.079709 0.449424 0.031357 18 H -0.000029 0.000005 -0.000016 -0.005996 0.031357 -0.110738 19 O -0.000069 -0.000684 0.000623 -0.030795 0.021155 -0.002726 20 O 0.000022 0.000074 -0.000048 0.029811 -0.080882 0.023613 19 20 1 C 0.000047 0.001380 2 H -0.000729 0.000385 3 H -0.000162 0.000047 4 H 0.000145 0.000112 5 C -0.009888 0.012815 6 H 0.000869 -0.000925 7 C -0.016222 -0.003668 8 H -0.003662 -0.000480 9 C 0.004771 0.002019 10 H -0.003295 0.000107 11 H 0.017333 -0.002006 12 C 0.000655 0.000334 13 H -0.000069 0.000022 14 H -0.000684 0.000074 15 H 0.000623 -0.000048 16 O -0.030795 0.029811 17 O 0.021155 -0.080882 18 H -0.002726 0.023613 19 O 0.278670 -0.078260 20 O -0.078260 0.454195 Mulliken charges and spin densities: 1 2 1 C -1.070590 -0.004966 2 H 0.271482 -0.000834 3 H 0.340067 0.000305 4 H 0.197163 0.000319 5 C 0.427557 0.001053 6 H 0.378757 0.005094 7 C 0.571561 -0.009040 8 H 0.478069 0.001894 9 C -0.429200 -0.000011 10 H 0.188561 -0.000380 11 H 0.218530 0.003177 12 C -0.921856 0.000487 13 H 0.259799 0.000035 14 H 0.190111 0.000077 15 H 0.298834 -0.000135 16 O -0.423454 0.177756 17 O -0.424319 0.357810 18 H 0.319667 -0.069066 19 O -0.440106 0.177776 20 O -0.430632 0.358648 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.261878 -0.005176 5 C 0.806313 0.006147 7 C 1.049630 -0.007145 9 C -0.022109 0.002786 12 C -0.173111 0.000465 16 O -0.423454 0.177756 17 O -0.424319 0.357810 19 O -0.440106 0.177776 20 O -0.110965 0.289582 APT charges: 1 1 C 0.021068 2 H 0.015276 3 H 0.010978 4 H 0.014969 5 C 0.290715 6 H -0.011947 7 C 0.247764 8 H -0.012677 9 C 0.111583 10 H -0.017594 11 H -0.005343 12 C 0.041858 13 H -0.009360 14 H -0.007938 15 H -0.007009 16 O -0.247630 17 O 0.126250 18 H -0.456394 19 O -0.281314 20 O 0.176743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062292 5 C 0.278769 7 C 0.235087 9 C 0.088646 12 C 0.017551 16 O -0.247630 17 O 0.126250 19 O -0.281314 20 O -0.279651 Electronic spatial extent (au): = 1279.5907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1787 Y= 1.7405 Z= -0.5868 Tot= 4.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2802 YY= -56.8669 ZZ= -54.4479 XY= 1.1484 XZ= -1.5658 YZ= 0.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0819 YY= -0.6686 ZZ= 1.7505 XY= 1.1484 XZ= -1.5658 YZ= 0.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5446 YYY= 5.1416 ZZZ= 0.9904 XYY= -0.5827 XXY= -7.4642 XXZ= -1.7271 XZZ= 3.8687 YZZ= -1.3238 YYZ= 1.4998 XYZ= -1.2513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.6242 YYYY= -531.0578 ZZZZ= -148.4552 XXXY= -3.8065 XXXZ= -9.9078 YYYX= 13.1303 YYYZ= 6.9572 ZZZX= -3.3089 ZZZY= 3.1533 XXYY= -250.8245 XXZZ= -180.1690 YYZZ= -115.2404 XXYZ= -0.1028 YYXZ= 1.9573 ZZXY= -1.0235 N-N= 5.210255821235D+02 E-N=-2.208472804599D+03 KE= 4.949912979930D+02 Exact polarizability: 98.941 9.308 109.083 -1.539 6.684 71.370 Approx polarizability: 98.119 6.689 107.395 -6.117 7.426 87.748 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.92853 -0.68815 -0.64329 2 H(1) 0.00017 0.76468 0.27286 0.25507 3 H(1) -0.00006 -0.26769 -0.09552 -0.08929 4 H(1) 0.00025 1.13384 0.40458 0.37821 5 C(13) 0.00194 2.17880 0.77745 0.72677 6 H(1) -0.00042 -1.87163 -0.66785 -0.62431 7 C(13) -0.00014 -0.16262 -0.05803 -0.05424 8 H(1) -0.00006 -0.25692 -0.09168 -0.08570 9 C(13) -0.00016 -0.18195 -0.06492 -0.06069 10 H(1) -0.00001 -0.03794 -0.01354 -0.01266 11 H(1) 0.00041 1.85491 0.66188 0.61873 12 C(13) 0.00016 0.17836 0.06364 0.05949 13 H(1) 0.00001 0.05047 0.01801 0.01684 14 H(1) -0.00002 -0.09126 -0.03256 -0.03044 15 H(1) 0.00005 0.20231 0.07219 0.06748 16 O(17) 0.02702 -16.37952 -5.84462 -5.46362 17 O(17) -0.00740 4.48306 1.59967 1.49539 18 H(1) -0.02522 -112.74374 -40.22977 -37.60726 19 O(17) 0.02561 -15.52462 -5.53957 -5.17845 20 O(17) -0.00585 3.54423 1.26467 1.18223 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000212 -0.000684 0.000472 2 Atom -0.000105 0.000404 -0.000299 3 Atom 0.001645 0.000019 -0.001664 4 Atom -0.000759 0.004068 -0.003309 5 Atom 0.003919 0.003489 -0.007408 6 Atom 0.007128 -0.002048 -0.005080 7 Atom 0.007199 -0.001738 -0.005461 8 Atom 0.003135 -0.001758 -0.001377 9 Atom 0.006269 -0.002465 -0.003804 10 Atom 0.004370 -0.002611 -0.001758 11 Atom 0.006114 -0.002639 -0.003475 12 Atom 0.002518 -0.000754 -0.001763 13 Atom 0.001788 -0.000834 -0.000953 14 Atom 0.001683 -0.000745 -0.000939 15 Atom 0.001942 -0.000601 -0.001341 16 Atom -0.431089 0.928834 -0.497744 17 Atom -0.741509 1.543941 -0.802432 18 Atom -0.062668 0.142009 -0.079341 19 Atom -0.081764 0.209368 -0.127604 20 Atom -0.243415 0.552178 -0.308763 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005165 0.003099 -0.002668 2 Atom -0.004168 0.004085 -0.004385 3 Atom -0.002537 0.001192 -0.000924 4 Atom -0.004018 0.000579 -0.001085 5 Atom -0.004561 0.004289 0.004433 6 Atom -0.003582 -0.005309 0.002388 7 Atom -0.003697 0.005430 0.000979 8 Atom -0.003997 0.007623 -0.003920 9 Atom -0.002567 -0.001193 0.001580 10 Atom -0.000285 -0.003352 0.000542 11 Atom 0.001529 0.000679 0.000344 12 Atom -0.001360 0.000044 0.000083 13 Atom -0.000811 0.000962 -0.000272 14 Atom -0.000291 -0.000043 0.000039 15 Atom -0.001128 -0.000120 0.000136 16 Atom 0.220031 -0.000438 -0.124491 17 Atom 0.442815 -0.033178 -0.213759 18 Atom 0.084852 0.006142 0.045335 19 Atom 0.518113 0.413245 0.505601 20 Atom 0.900130 0.554807 0.840741 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -0.728 -0.260 -0.243 0.6841 0.7287 -0.0298 1 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 -0.3543 0.3678 0.8598 Bcc 0.0074 0.989 0.353 0.330 0.6375 -0.5777 0.5098 Baa -0.0044 -2.354 -0.840 -0.785 -0.3411 0.4542 0.8230 2 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 0.7520 0.6572 -0.0511 Bcc 0.0084 4.501 1.606 1.501 -0.5641 0.6015 -0.5657 Baa -0.0021 -1.109 -0.396 -0.370 -0.1089 0.2873 0.9516 3 H(1) Bbb -0.0018 -0.974 -0.348 -0.325 0.6180 0.7694 -0.1616 Bcc 0.0039 2.083 0.743 0.695 0.7786 -0.5705 0.2613 Baa -0.0035 -1.849 -0.660 -0.617 -0.0001 0.1425 0.9898 4 H(1) Bbb -0.0030 -1.617 -0.577 -0.539 0.8727 0.4834 -0.0694 Bcc 0.0065 3.466 1.237 1.156 -0.4883 0.8638 -0.1244 Baa -0.0111 -1.492 -0.532 -0.498 -0.3571 -0.3716 0.8570 5 C(13) Bbb 0.0028 0.382 0.136 0.127 0.5885 0.6229 0.5154 Bcc 0.0083 1.110 0.396 0.370 0.7253 -0.6884 0.0038 Baa -0.0073 -3.893 -1.389 -1.299 0.2858 -0.2284 0.9307 6 H(1) Bbb -0.0032 -1.719 -0.613 -0.573 0.3753 0.9203 0.1106 Bcc 0.0105 5.612 2.003 1.872 0.8818 -0.3176 -0.3487 Baa -0.0083 -1.111 -0.397 -0.371 -0.3829 -0.3446 0.8571 7 C(13) Bbb -0.0018 -0.238 -0.085 -0.080 0.1197 0.9015 0.4159 Bcc 0.0101 1.350 0.482 0.450 0.9160 -0.2619 0.3040 Baa -0.0072 -3.856 -1.376 -1.286 -0.5271 0.2057 0.8245 8 H(1) Bbb -0.0040 -2.124 -0.758 -0.708 0.4407 0.8957 0.0583 Bcc 0.0112 5.980 2.134 1.995 0.7265 -0.3941 0.5628 Baa -0.0049 -0.654 -0.233 -0.218 -0.0476 -0.5834 0.8108 9 C(13) Bbb -0.0023 -0.312 -0.111 -0.104 0.3071 0.7638 0.5677 Bcc 0.0072 0.965 0.344 0.322 0.9505 -0.2760 -0.1428 Baa -0.0034 -1.825 -0.651 -0.609 0.3420 -0.4367 0.8321 10 H(1) Bbb -0.0025 -1.309 -0.467 -0.437 0.2238 0.8978 0.3792 Bcc 0.0059 3.134 1.118 1.045 0.9127 -0.0565 -0.4048 Baa -0.0036 -1.921 -0.685 -0.641 -0.0174 -0.3117 0.9500 11 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.1830 0.9351 0.3034 Bcc 0.0064 3.429 1.224 1.144 0.9830 0.1686 0.0733 Baa -0.0018 -0.239 -0.085 -0.080 -0.0608 -0.1606 0.9851 12 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.3343 0.9267 0.1717 Bcc 0.0030 0.404 0.144 0.135 0.9405 -0.3397 0.0027 Baa -0.0013 -0.671 -0.240 -0.224 -0.2822 0.0747 0.9565 13 H(1) Bbb -0.0011 -0.568 -0.203 -0.189 0.2718 0.9623 0.0051 Bcc 0.0023 1.240 0.442 0.413 0.9201 -0.2614 0.2918 Baa -0.0009 -0.505 -0.180 -0.168 -0.0059 -0.2000 0.9798 14 H(1) Bbb -0.0008 -0.412 -0.147 -0.137 0.1188 0.9727 0.1993 Bcc 0.0017 0.917 0.327 0.306 0.9929 -0.1176 -0.0180 Baa -0.0014 -0.730 -0.261 -0.244 -0.0467 -0.2401 0.9696 15 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 0.3551 0.9033 0.2408 Bcc 0.0024 1.268 0.452 0.423 0.9336 -0.3556 -0.0431 Baa -0.5153 37.284 13.304 12.436 -0.3406 0.1321 0.9309 16 O(17) Bbb -0.4586 33.183 11.840 11.069 0.9275 -0.1152 0.3557 Bcc 0.9738 -70.466 -25.144 -23.505 0.1542 0.9845 -0.0833 Baa -0.8297 60.037 21.423 20.026 0.7527 -0.1970 -0.6282 17 O(17) Bbb -0.8161 59.054 21.072 19.698 0.6324 -0.0486 0.7731 Bcc 1.6458 -119.091 -42.495 -39.725 0.1828 0.9792 -0.0880 Baa -0.1001 -53.422 -19.062 -17.820 0.7299 -0.3641 0.5785 18 H(1) Bbb -0.0802 -42.791 -15.269 -14.273 -0.5993 0.0661 0.7978 Bcc 0.1803 96.213 34.331 32.093 0.3287 0.9290 0.1700 Baa -0.5199 37.616 13.422 12.547 -0.6071 -0.1139 0.7864 19 O(17) Bbb -0.4650 33.649 12.007 11.224 -0.5943 0.7221 -0.3542 Bcc 0.9849 -71.265 -25.429 -23.772 0.5275 0.6824 0.5061 Baa -0.8333 60.300 21.516 20.114 0.8336 -0.2396 -0.4977 20 O(17) Bbb -0.8218 59.464 21.218 19.835 0.2614 -0.6226 0.7376 Bcc 1.6551 -119.764 -42.735 -39.949 0.4866 0.7450 0.4564 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2297.6625 -9.0948 -6.9692 -3.5163 0.0004 0.0008 Low frequencies --- 0.0013 62.0381 107.9351 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.7373676 21.9223826 6.5511646 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 -- -2297.6625 61.9622 107.9335 Red. masses -- 1.1319 4.4095 2.3848 Frc consts -- 3.5208 0.0100 0.0164 IR Inten -- 4274.6112 0.3411 0.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 0.08 0.23 0.07 0.02 0.03 2 1 0.00 0.00 0.00 -0.22 0.20 0.15 0.04 -0.02 0.01 3 1 0.00 0.01 -0.01 -0.17 0.09 0.36 0.07 0.06 0.05 4 1 0.00 -0.01 0.01 -0.10 0.04 0.29 0.13 0.01 0.01 5 6 0.02 0.00 0.01 0.03 -0.01 0.10 0.04 0.03 0.04 6 1 -0.01 0.00 -0.01 0.14 -0.13 0.19 0.06 0.06 0.05 7 6 -0.01 0.01 0.00 0.05 0.02 0.05 -0.03 0.03 0.07 8 1 0.01 -0.01 0.00 0.15 0.03 0.05 -0.12 0.03 0.07 9 6 0.00 0.00 0.00 0.00 0.01 -0.10 -0.01 0.05 0.16 10 1 0.00 0.00 0.00 -0.10 -0.01 -0.10 -0.04 0.33 0.19 11 1 -0.01 0.00 0.00 0.06 0.02 -0.14 0.09 -0.08 0.40 12 6 0.00 0.00 0.00 0.02 0.00 -0.18 -0.06 -0.14 -0.17 13 1 0.00 0.00 0.00 0.17 0.09 -0.16 -0.01 -0.45 -0.23 14 1 0.00 0.00 0.00 0.00 -0.07 -0.35 -0.05 -0.13 -0.11 15 1 0.00 0.00 0.00 -0.10 -0.04 -0.08 -0.15 0.01 -0.44 16 8 -0.03 0.00 0.03 0.11 0.03 -0.10 0.04 -0.03 0.02 17 8 0.01 -0.03 -0.04 -0.06 -0.03 -0.24 0.02 -0.01 0.00 18 1 0.31 0.93 0.18 -0.04 -0.09 -0.06 -0.03 0.02 -0.06 19 8 0.03 -0.01 -0.02 0.01 0.02 0.13 0.00 0.02 -0.01 20 8 -0.04 -0.02 0.02 -0.01 -0.11 0.12 -0.07 0.04 -0.10 4 5 6 A A A Frequencies -- 198.4756 202.4871 250.9491 Red. masses -- 2.0891 1.2508 1.6518 Frc consts -- 0.0485 0.0302 0.0613 IR Inten -- 0.4890 0.1816 0.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.03 0.06 0.04 -0.01 -0.04 0.05 0.06 2 1 0.34 0.28 0.19 -0.34 -0.17 -0.25 -0.18 0.08 -0.04 3 1 0.12 -0.07 -0.25 -0.02 0.40 0.41 -0.06 0.21 0.22 4 1 -0.25 0.13 0.20 0.58 -0.07 -0.14 0.14 -0.05 0.11 5 6 0.02 0.05 -0.04 0.00 0.03 -0.02 -0.03 -0.04 -0.05 6 1 0.02 0.01 -0.03 0.00 0.05 -0.03 -0.06 -0.10 -0.05 7 6 0.01 0.07 -0.08 -0.01 0.03 -0.02 0.01 -0.04 -0.07 8 1 0.05 0.07 -0.08 0.02 0.02 -0.02 -0.03 -0.06 -0.07 9 6 0.03 0.00 -0.07 0.00 -0.03 -0.04 0.02 0.04 0.05 10 1 0.11 -0.05 -0.07 0.01 -0.10 -0.05 0.10 0.20 0.07 11 1 0.09 -0.01 -0.08 0.04 -0.02 -0.10 -0.06 -0.01 0.21 12 6 -0.13 -0.12 0.07 -0.05 -0.06 0.03 0.05 0.05 -0.01 13 1 -0.41 -0.26 0.05 -0.06 0.02 0.04 -0.21 -0.33 -0.07 14 1 -0.03 -0.17 0.37 -0.03 -0.13 0.01 0.07 0.27 0.39 15 1 -0.07 -0.05 -0.08 -0.09 -0.09 0.10 0.29 0.20 -0.37 16 8 0.02 0.00 -0.02 -0.01 -0.02 0.00 -0.05 0.00 -0.01 17 8 0.03 -0.06 0.00 0.00 -0.01 0.00 -0.03 0.02 0.00 18 1 0.03 -0.08 0.04 0.01 -0.01 0.01 0.02 -0.01 0.04 19 8 -0.05 0.05 -0.01 -0.01 0.04 0.02 -0.01 -0.06 -0.06 20 8 0.00 -0.06 0.07 0.00 0.00 0.03 0.09 -0.03 0.06 7 8 9 A A A Frequencies -- 260.2778 300.1510 322.1211 Red. masses -- 3.8494 1.8493 4.0413 Frc consts -- 0.1536 0.0982 0.2471 IR Inten -- 0.8447 0.6446 0.8964 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 0.01 0.01 0.13 0.01 0.16 -0.07 0.03 2 1 0.50 0.00 0.20 0.07 0.27 0.04 0.26 -0.09 0.10 3 1 0.33 0.11 -0.30 0.02 0.17 -0.03 0.20 -0.02 -0.09 4 1 0.16 -0.02 0.14 -0.04 0.06 0.17 0.15 -0.09 0.07 5 6 -0.07 -0.01 0.02 -0.04 0.03 -0.09 0.05 -0.07 0.02 6 1 -0.12 0.05 -0.02 -0.08 0.01 -0.11 0.03 -0.07 0.01 7 6 -0.03 -0.03 0.03 -0.01 -0.01 -0.05 -0.04 -0.03 -0.03 8 1 0.01 -0.07 0.03 -0.09 -0.07 -0.06 -0.12 0.02 -0.04 9 6 -0.01 -0.10 -0.02 0.06 0.00 0.11 -0.08 0.07 0.05 10 1 -0.04 -0.15 -0.03 0.13 0.14 0.12 -0.05 0.15 0.06 11 1 -0.04 -0.06 -0.09 0.04 -0.06 0.25 -0.09 0.03 0.15 12 6 0.09 0.01 0.00 0.08 -0.03 0.01 -0.15 0.00 0.01 13 1 0.01 -0.09 -0.02 0.44 0.25 0.06 0.07 0.24 0.05 14 1 0.05 0.20 0.13 0.02 -0.19 -0.44 -0.15 -0.25 -0.32 15 1 0.29 0.04 -0.11 -0.18 -0.14 0.30 -0.43 -0.09 0.26 16 8 -0.10 -0.16 0.00 -0.08 -0.01 -0.02 0.05 0.01 0.00 17 8 -0.20 0.10 -0.13 -0.03 -0.06 0.03 -0.03 0.17 -0.11 18 1 -0.04 0.04 -0.12 0.02 -0.06 0.03 -0.01 0.10 0.02 19 8 0.09 0.09 0.11 0.00 0.01 -0.03 -0.12 -0.15 -0.12 20 8 -0.01 0.03 0.00 0.01 -0.06 0.01 0.15 0.05 0.15 10 11 12 A A A Frequencies -- 342.4034 382.0037 449.0205 Red. masses -- 6.2601 3.8972 5.0408 Frc consts -- 0.4324 0.3351 0.5988 IR Inten -- 3.6890 1.0335 1.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.04 -0.08 -0.10 -0.06 0.07 0.04 0.03 2 1 0.14 -0.21 0.01 -0.18 -0.24 -0.10 0.13 0.08 0.07 3 1 0.14 0.10 -0.11 -0.13 -0.30 0.02 0.11 0.23 -0.02 4 1 0.22 0.04 -0.18 -0.14 0.06 -0.31 0.16 -0.08 0.19 5 6 0.00 0.12 0.14 0.02 0.04 0.09 -0.04 -0.03 -0.04 6 1 -0.08 0.19 0.08 -0.05 0.05 0.05 -0.11 -0.03 -0.07 7 6 0.09 0.07 0.08 0.10 0.14 -0.05 0.07 -0.12 0.05 8 1 0.09 0.24 0.08 0.15 0.22 -0.04 0.16 -0.23 0.06 9 6 0.13 -0.06 -0.03 0.13 0.19 -0.01 -0.10 0.11 -0.03 10 1 0.09 -0.20 -0.04 0.21 0.30 0.00 -0.17 0.16 -0.02 11 1 0.23 -0.02 -0.17 0.15 0.12 0.13 -0.20 0.10 0.04 12 6 0.15 -0.08 0.01 -0.06 0.01 0.01 -0.24 0.09 0.00 13 1 0.10 -0.15 -0.01 -0.12 0.05 0.02 -0.34 0.15 0.01 14 1 0.15 -0.01 0.09 0.04 -0.24 0.00 -0.15 -0.12 0.02 15 1 0.23 -0.05 -0.07 -0.29 0.02 0.05 -0.39 0.07 0.06 16 8 0.01 0.32 0.11 -0.04 -0.17 0.10 -0.05 0.18 0.00 17 8 -0.23 -0.04 -0.02 -0.18 -0.02 -0.03 -0.07 -0.06 0.04 18 1 -0.23 -0.06 0.05 0.04 -0.09 -0.02 0.04 -0.02 0.01 19 8 -0.13 -0.18 -0.12 0.07 0.08 -0.05 0.26 -0.08 0.10 20 8 -0.08 -0.14 -0.06 0.09 -0.09 0.00 0.08 -0.12 -0.17 13 14 15 A A A Frequencies -- 511.7443 551.2492 668.7649 Red. masses -- 3.9185 4.1561 4.8543 Frc consts -- 0.6046 0.7441 1.2791 IR Inten -- 5.0751 3.8751 3.1643 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.05 -0.05 0.22 -0.12 0.02 0.01 -0.03 2 1 0.02 0.03 0.02 -0.17 0.49 -0.25 -0.18 0.28 -0.20 3 1 0.03 -0.03 0.10 -0.14 0.00 0.08 -0.10 -0.28 0.25 4 1 0.06 -0.18 0.19 -0.24 0.26 -0.06 -0.20 0.09 -0.03 5 6 0.04 -0.15 -0.09 0.13 0.11 -0.08 0.18 -0.03 -0.08 6 1 -0.08 -0.28 -0.14 0.06 0.27 -0.14 -0.01 -0.04 -0.18 7 6 0.11 -0.08 -0.14 0.08 -0.04 0.13 -0.06 -0.05 -0.15 8 1 0.27 -0.25 -0.13 0.13 -0.15 0.13 -0.20 -0.13 -0.16 9 6 0.17 0.13 -0.07 0.01 0.02 -0.03 -0.13 -0.12 0.05 10 1 0.34 0.32 -0.05 -0.13 -0.13 -0.05 -0.04 -0.01 0.06 11 1 0.11 0.03 0.17 0.04 0.07 -0.18 -0.18 -0.15 0.14 12 6 0.03 -0.03 0.02 -0.02 0.00 0.00 -0.03 0.00 0.00 13 1 -0.09 0.05 0.04 -0.11 -0.01 -0.01 0.12 0.03 0.00 14 1 0.14 -0.27 0.07 0.02 -0.06 0.06 -0.15 0.26 -0.09 15 1 -0.15 -0.04 0.09 -0.06 0.01 -0.01 0.17 -0.03 0.01 16 8 -0.01 0.04 0.03 0.01 -0.17 0.07 0.15 0.05 0.21 17 8 -0.02 0.10 0.01 -0.02 0.11 -0.01 -0.06 0.17 0.01 18 1 -0.14 0.09 -0.02 -0.10 0.08 -0.07 0.08 -0.10 0.07 19 8 -0.07 -0.02 0.14 -0.02 -0.25 0.07 0.02 0.15 -0.02 20 8 -0.22 0.07 -0.03 -0.03 0.03 -0.02 -0.05 -0.22 -0.04 16 17 18 A A A Frequencies -- 687.2412 778.3563 833.7452 Red. masses -- 7.6724 1.4319 1.0777 Frc consts -- 2.1350 0.5111 0.4414 IR Inten -- 1.9619 1.7002 71.6780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.02 0.06 -0.02 0.01 -0.01 0.01 2 1 0.16 -0.35 0.21 0.03 -0.16 0.05 -0.01 0.02 -0.01 3 1 0.09 0.22 -0.26 0.01 0.08 -0.14 0.00 -0.04 0.03 4 1 0.17 -0.03 -0.07 0.04 0.13 -0.19 -0.01 0.00 0.00 5 6 -0.20 0.05 0.09 -0.06 0.05 0.08 0.02 0.00 0.00 6 1 -0.02 0.02 0.20 -0.01 -0.01 0.12 0.00 0.01 -0.01 7 6 -0.01 0.10 0.06 -0.01 -0.04 -0.05 0.00 0.01 0.00 8 1 0.07 0.19 0.07 0.16 -0.01 -0.04 -0.04 0.01 -0.01 9 6 0.05 0.05 -0.01 -0.02 -0.06 -0.07 0.00 0.00 0.00 10 1 0.05 0.02 -0.01 0.07 0.50 0.00 0.00 0.02 0.00 11 1 0.09 0.05 -0.03 -0.02 -0.29 0.46 0.01 -0.02 0.02 12 6 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 -0.15 0.29 0.03 -0.01 0.02 0.00 14 1 0.05 -0.08 0.01 -0.03 0.11 0.10 0.00 0.01 0.01 15 1 -0.05 0.01 -0.01 0.24 -0.17 0.22 0.02 -0.01 0.02 16 8 -0.11 -0.07 -0.12 0.05 -0.01 0.03 -0.03 0.01 0.00 17 8 0.27 0.37 0.05 0.02 -0.01 -0.02 0.02 0.00 0.02 18 1 0.25 -0.10 0.04 -0.03 0.01 -0.02 -0.61 0.33 -0.71 19 8 -0.01 -0.05 0.01 0.01 -0.03 0.02 0.00 0.01 0.00 20 8 -0.08 -0.38 -0.07 0.00 0.02 0.00 0.02 -0.04 0.02 19 20 21 A A A Frequencies -- 851.6265 915.8625 957.9890 Red. masses -- 1.8265 1.9850 1.6276 Frc consts -- 0.7805 0.9810 0.8801 IR Inten -- 11.6785 4.6728 4.2989 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.04 -0.05 -0.02 -0.07 0.04 0.04 0.04 2 1 -0.07 0.20 -0.09 0.08 0.26 -0.03 -0.07 -0.15 -0.01 3 1 -0.03 -0.25 0.28 0.00 0.35 -0.09 0.00 -0.25 0.07 4 1 -0.11 -0.11 0.19 0.06 -0.28 0.35 -0.07 0.25 -0.27 5 6 0.11 0.00 -0.05 -0.11 -0.07 -0.05 0.04 0.03 0.03 6 1 0.11 0.20 -0.08 -0.13 0.10 -0.10 0.09 -0.03 0.07 7 6 0.00 0.08 0.09 -0.01 -0.03 0.13 -0.12 -0.08 -0.02 8 1 -0.02 0.12 0.09 -0.19 0.04 0.11 -0.26 -0.15 -0.03 9 6 -0.01 -0.02 -0.04 0.02 0.04 -0.03 -0.03 0.06 -0.04 10 1 -0.18 0.29 0.00 -0.29 0.14 -0.01 -0.22 0.09 -0.03 11 1 0.22 -0.18 0.20 0.09 0.02 -0.01 -0.25 0.12 -0.05 12 6 0.00 -0.03 -0.04 0.06 -0.01 -0.04 0.13 -0.02 -0.01 13 1 -0.20 0.30 0.02 -0.29 0.17 0.00 -0.21 -0.03 -0.01 14 1 0.00 0.12 0.15 0.23 -0.25 0.22 0.36 -0.46 0.19 15 1 0.28 -0.19 0.22 -0.02 -0.10 0.16 -0.18 -0.03 0.08 16 8 -0.11 0.02 -0.08 0.10 -0.01 0.09 -0.02 0.01 -0.03 17 8 -0.02 0.02 0.03 0.01 0.00 -0.03 -0.01 0.00 0.02 18 1 0.11 -0.07 0.12 -0.01 0.01 -0.05 0.03 0.00 0.03 19 8 0.00 0.00 -0.01 -0.03 0.07 -0.05 0.01 0.01 0.01 20 8 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 22 23 24 A A A Frequencies -- 1002.3528 1025.6042 1062.4764 Red. masses -- 3.8105 1.7792 1.9246 Frc consts -- 2.2557 1.1026 1.2800 IR Inten -- 40.4458 0.6902 14.7728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.00 0.08 -0.06 0.02 0.03 -0.01 0.08 2 1 0.03 -0.23 0.08 -0.10 0.19 -0.13 -0.07 -0.21 0.04 3 1 0.04 0.06 -0.22 -0.04 -0.26 0.32 0.00 -0.24 0.09 4 1 0.09 0.24 -0.32 -0.16 -0.04 0.13 -0.05 0.13 -0.14 5 6 0.10 -0.07 0.03 -0.10 0.11 0.02 -0.07 0.06 -0.07 6 1 0.17 -0.39 0.14 -0.19 0.46 -0.10 -0.22 -0.02 -0.13 7 6 0.25 -0.19 0.11 0.07 -0.10 0.02 -0.07 0.01 -0.02 8 1 0.01 -0.14 0.09 0.26 0.03 0.03 -0.42 -0.22 -0.04 9 6 0.06 -0.10 0.07 0.01 -0.08 -0.02 0.15 -0.05 0.07 10 1 -0.25 -0.13 0.08 0.17 0.04 0.00 0.01 -0.21 0.05 11 1 0.05 -0.08 0.03 -0.33 -0.07 0.14 0.47 -0.04 -0.13 12 6 -0.08 0.09 -0.06 0.00 0.07 0.01 -0.07 0.08 -0.09 13 1 -0.29 0.20 -0.04 -0.04 -0.12 -0.02 -0.28 0.28 -0.05 14 1 -0.01 -0.02 0.08 0.06 -0.14 -0.04 -0.03 0.09 0.09 15 1 -0.14 0.05 0.04 -0.28 0.16 -0.10 -0.02 0.00 0.07 16 8 -0.06 -0.01 -0.07 -0.02 0.00 0.01 0.01 0.01 0.05 17 8 -0.03 0.02 0.04 0.05 -0.01 -0.04 0.03 -0.01 -0.04 18 1 0.05 0.03 0.01 0.01 -0.03 -0.01 -0.02 -0.04 0.00 19 8 -0.07 0.14 -0.13 -0.02 0.03 -0.04 0.02 -0.04 0.02 20 8 -0.05 -0.01 0.04 -0.02 0.00 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1093.4630 1123.1420 1135.3143 Red. masses -- 2.4014 4.6869 2.6247 Frc consts -- 1.6917 3.4834 1.9933 IR Inten -- 2.4632 61.7016 9.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.10 -0.04 -0.09 0.09 -0.12 -0.08 0.06 2 1 -0.04 -0.31 0.11 0.07 -0.24 0.19 0.22 -0.28 0.31 3 1 0.01 -0.21 0.03 0.02 0.02 -0.05 0.02 0.26 -0.22 4 1 0.00 0.12 -0.15 0.09 -0.16 0.14 0.24 -0.27 0.16 5 6 -0.06 0.08 -0.10 -0.06 0.18 -0.13 0.11 0.15 -0.08 6 1 -0.30 -0.08 -0.21 0.34 0.33 0.04 0.07 0.15 -0.11 7 6 0.16 -0.02 0.01 0.02 -0.05 0.00 0.05 0.08 -0.07 8 1 0.13 -0.25 0.01 -0.01 -0.27 -0.01 0.02 -0.03 -0.08 9 6 -0.12 0.12 0.02 0.02 -0.01 0.00 -0.06 -0.08 0.05 10 1 -0.44 0.00 0.01 0.07 -0.03 -0.01 -0.23 -0.02 0.06 11 1 -0.01 0.16 -0.12 0.03 -0.02 0.00 -0.27 -0.02 0.03 12 6 0.02 -0.13 0.03 -0.01 0.01 0.00 0.04 0.03 -0.02 13 1 0.19 0.00 0.05 -0.02 0.00 -0.01 -0.19 0.01 -0.03 14 1 -0.10 0.19 0.01 -0.01 0.01 -0.01 0.16 -0.20 0.08 15 1 0.33 -0.20 0.09 -0.03 0.02 -0.01 -0.16 0.02 0.05 16 8 -0.02 -0.01 0.06 0.23 -0.07 -0.17 -0.02 -0.01 0.03 17 8 0.05 -0.02 -0.06 -0.18 0.04 0.20 0.00 0.01 -0.01 18 1 0.02 0.01 -0.02 0.07 0.51 0.06 -0.11 -0.21 -0.05 19 8 -0.06 0.02 0.00 -0.12 0.02 0.06 0.12 -0.06 -0.06 20 8 0.03 0.00 -0.02 0.09 -0.04 -0.07 -0.10 0.03 0.08 28 29 30 A A A Frequencies -- 1161.4406 1187.7100 1206.2242 Red. masses -- 5.3746 2.3111 2.3353 Frc consts -- 4.2716 1.9209 2.0020 IR Inten -- 9.4202 13.8725 5.4486 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.02 0.07 0.03 -0.02 0.00 -0.05 -0.08 2 1 -0.15 0.17 -0.20 -0.13 0.08 -0.16 0.08 0.31 -0.08 3 1 -0.02 -0.21 0.23 -0.01 -0.18 0.12 -0.03 0.19 0.11 4 1 -0.20 0.12 -0.02 -0.13 0.12 -0.08 -0.05 -0.19 0.22 5 6 -0.16 -0.01 0.05 -0.10 -0.09 -0.02 0.02 0.07 0.17 6 1 -0.04 0.10 0.09 -0.21 -0.40 -0.03 0.10 0.18 0.20 7 6 0.00 -0.08 -0.01 0.09 0.18 -0.06 0.04 -0.06 -0.17 8 1 -0.12 -0.01 -0.02 0.32 0.33 -0.04 0.00 -0.15 -0.17 9 6 0.01 0.14 0.00 -0.08 -0.09 0.11 0.00 0.05 0.14 10 1 -0.14 -0.05 -0.02 -0.30 -0.08 0.11 -0.16 -0.32 0.09 11 1 0.11 0.20 -0.17 -0.11 -0.04 0.02 -0.06 0.21 -0.21 12 6 -0.03 -0.10 0.01 0.06 0.04 -0.04 -0.01 -0.05 -0.09 13 1 0.18 0.09 0.04 -0.26 0.04 -0.04 -0.19 0.29 -0.03 14 1 -0.17 0.26 0.00 0.19 -0.19 0.13 0.01 0.09 0.18 15 1 0.34 -0.17 0.05 -0.20 0.00 0.09 0.18 -0.21 0.18 16 8 0.13 -0.02 -0.12 0.07 -0.01 -0.05 -0.04 0.00 -0.02 17 8 -0.07 0.03 0.12 -0.03 0.00 0.04 0.02 0.00 -0.01 18 1 -0.12 -0.07 -0.07 -0.02 0.11 0.01 0.03 0.02 0.03 19 8 0.25 -0.04 -0.19 0.00 -0.05 0.04 -0.04 0.01 0.05 20 8 -0.22 0.02 0.19 0.00 0.01 -0.01 0.03 0.00 -0.03 31 32 33 A A A Frequencies -- 1287.6747 1334.3620 1340.5326 Red. masses -- 1.3224 1.1760 1.2414 Frc consts -- 1.2919 1.2337 1.3144 IR Inten -- 0.3606 5.2813 1.7128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.00 0.00 0.00 -0.02 0.02 0.05 2 1 -0.03 -0.13 0.06 -0.01 0.02 -0.01 -0.04 -0.02 0.03 3 1 0.02 -0.05 -0.11 0.00 0.00 -0.01 0.04 0.03 -0.16 4 1 0.06 0.09 -0.12 -0.01 0.00 0.00 0.05 0.10 -0.15 5 6 0.01 -0.06 -0.07 0.00 -0.01 0.01 0.00 -0.08 0.01 6 1 0.08 0.27 -0.10 0.11 0.06 0.06 0.02 0.63 -0.13 7 6 -0.05 -0.02 0.04 -0.07 0.01 0.00 0.01 -0.06 -0.08 8 1 0.36 0.29 0.07 0.61 -0.50 0.04 0.03 0.42 -0.08 9 6 -0.01 0.03 0.06 -0.07 0.01 0.03 0.00 0.00 0.02 10 1 0.52 -0.22 0.02 0.05 -0.06 0.02 -0.40 0.06 0.02 11 1 -0.31 0.16 -0.07 0.54 -0.10 -0.03 0.35 -0.06 -0.04 12 6 0.00 -0.03 -0.08 0.02 0.04 0.00 0.00 0.02 0.03 13 1 -0.12 0.20 -0.04 -0.01 -0.09 -0.02 0.04 -0.07 0.02 14 1 0.03 0.04 0.15 0.09 -0.11 0.04 0.00 -0.03 -0.05 15 1 0.12 -0.17 0.15 -0.06 0.02 0.05 -0.04 0.07 -0.05 16 8 0.00 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 -0.01 -0.03 -0.03 0.00 0.03 0.01 19 8 0.00 0.01 -0.01 0.00 0.02 -0.04 0.00 0.00 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1380.4834 1392.5642 1412.2215 Red. masses -- 1.2966 1.4698 1.4761 Frc consts -- 1.4559 1.6793 1.7345 IR Inten -- 2.2636 2.7962 0.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.03 -0.01 2 1 -0.02 -0.09 -0.03 -0.06 0.03 -0.03 0.13 0.06 0.07 3 1 -0.03 -0.15 0.10 0.03 0.01 -0.08 -0.03 0.03 0.10 4 1 -0.04 -0.06 0.14 0.01 0.04 -0.05 0.04 -0.05 0.00 5 6 -0.07 0.03 -0.09 0.00 -0.05 0.00 0.05 0.10 -0.01 6 1 0.76 -0.17 0.42 0.05 0.13 -0.01 -0.37 -0.46 -0.14 7 6 0.00 -0.03 -0.02 -0.07 0.07 0.00 -0.11 -0.10 0.01 8 1 0.08 0.28 -0.01 0.39 -0.37 0.03 0.43 0.50 0.04 9 6 0.02 0.00 0.01 0.16 -0.04 0.01 0.06 0.02 0.01 10 1 -0.17 0.02 0.01 -0.51 0.18 0.04 -0.25 -0.05 0.01 11 1 0.03 0.01 -0.02 -0.48 0.15 -0.07 0.11 0.00 0.02 12 6 -0.01 0.01 0.01 -0.03 -0.03 0.02 -0.03 0.01 0.00 13 1 0.02 -0.04 0.00 0.03 0.15 0.05 0.14 -0.01 0.00 14 1 -0.01 0.00 -0.02 -0.12 0.14 -0.06 0.02 -0.05 0.06 15 1 0.03 0.00 0.00 0.01 0.06 -0.15 0.07 0.00 0.00 16 8 -0.03 0.01 0.07 0.00 0.01 0.00 0.01 -0.01 -0.02 17 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.03 -0.01 0.00 -0.01 -0.02 -0.02 0.01 0.01 -0.01 19 8 0.01 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1417.6403 1429.1850 1489.5217 Red. masses -- 1.2838 1.2617 1.0457 Frc consts -- 1.5202 1.5184 1.3669 IR Inten -- 14.7727 7.6738 8.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.08 0.00 0.04 -0.02 0.01 -0.03 -0.03 2 1 -0.25 0.44 -0.20 0.05 -0.16 0.05 0.34 -0.18 0.24 3 1 0.20 0.43 -0.32 -0.05 -0.12 0.08 -0.09 0.45 0.50 4 1 -0.18 0.22 -0.38 0.03 -0.06 0.12 -0.44 0.23 -0.18 5 6 -0.01 0.04 -0.03 0.00 -0.03 0.01 0.00 -0.03 -0.02 6 1 0.12 -0.11 0.07 -0.03 0.11 -0.03 0.05 0.08 -0.02 7 6 0.01 0.01 0.01 0.01 0.03 -0.01 0.00 0.01 0.00 8 1 -0.04 0.00 0.00 -0.06 -0.09 -0.01 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 10 1 0.03 -0.02 0.00 -0.06 0.04 0.01 0.01 0.08 0.01 11 1 -0.04 -0.01 0.02 -0.11 0.01 -0.01 0.00 0.02 -0.06 12 6 -0.03 0.02 -0.01 -0.10 0.08 -0.03 0.00 -0.01 0.00 13 1 0.14 -0.06 -0.02 0.46 -0.31 -0.09 0.08 0.02 0.00 14 1 0.07 -0.18 0.06 0.19 -0.43 0.24 0.01 0.05 0.10 15 1 0.17 -0.04 0.04 0.44 -0.15 0.25 -0.09 0.01 -0.01 16 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.6004 1507.6928 1511.8435 Red. masses -- 1.0479 1.0627 1.0613 Frc consts -- 1.3885 1.4233 1.4293 IR Inten -- 1.2758 5.7559 5.2843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.03 -0.01 0.00 0.01 0.01 0.01 2 1 0.22 0.32 0.11 0.28 0.35 0.15 -0.14 -0.06 -0.09 3 1 -0.06 -0.14 0.09 -0.09 -0.20 0.14 0.04 -0.03 -0.14 4 1 0.30 0.02 -0.26 0.35 0.02 -0.30 -0.01 -0.05 0.11 5 6 -0.02 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.01 0.01 6 1 0.02 -0.03 0.03 0.09 0.04 0.05 -0.01 -0.03 0.01 7 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 8 1 -0.01 0.00 0.01 -0.04 -0.06 0.00 -0.02 0.03 -0.01 9 6 0.00 -0.03 0.02 0.00 0.03 -0.03 -0.03 -0.04 0.01 10 1 0.08 0.40 0.06 -0.08 -0.32 -0.06 0.10 0.36 0.05 11 1 0.00 0.16 -0.38 -0.02 -0.14 0.33 0.09 0.08 -0.32 12 6 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 13 1 -0.11 -0.33 -0.06 0.26 0.17 0.02 0.43 0.27 0.04 14 1 -0.08 0.17 -0.08 0.06 0.05 0.30 0.08 0.11 0.51 15 1 -0.08 -0.15 0.31 -0.17 0.06 -0.10 -0.32 0.09 -0.14 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1521.2174 1732.6636 3051.8639 Red. masses -- 1.0608 1.0350 1.0384 Frc consts -- 1.4463 1.8307 5.6982 IR Inten -- 10.3082 68.2308 12.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.15 -0.12 -0.08 0.00 0.00 0.00 0.02 0.00 -0.02 3 1 0.05 0.09 -0.11 0.00 0.00 0.00 -0.05 0.00 -0.01 4 1 -0.14 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 9 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.13 -0.19 -0.05 0.00 0.00 0.00 0.00 0.02 -0.16 11 1 -0.06 -0.07 0.22 0.00 0.00 0.00 0.02 0.08 0.04 12 6 0.02 0.01 -0.04 0.00 0.00 0.00 -0.03 0.04 -0.02 13 1 0.09 -0.39 -0.09 0.00 0.00 0.00 -0.01 -0.10 0.65 14 1 -0.08 0.41 0.21 0.00 0.00 0.00 0.39 0.17 -0.11 15 1 -0.39 -0.19 0.46 0.00 0.00 0.00 -0.07 -0.50 -0.27 16 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.72 -0.11 -0.68 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3057.9065 3066.8434 3075.1979 Red. masses -- 1.0617 1.0357 1.0836 Frc consts -- 5.8490 5.7395 6.0377 IR Inten -- 14.8238 8.8890 8.2496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 -0.31 0.09 0.45 -0.06 0.02 0.08 3 1 0.00 0.00 0.00 0.55 -0.06 0.16 0.04 -0.01 0.01 4 1 0.00 0.00 0.00 -0.18 -0.48 -0.27 -0.02 -0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 6 1 -0.01 0.01 0.02 -0.03 0.01 0.06 0.23 -0.08 -0.41 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.07 8 1 0.01 0.00 -0.18 0.01 0.00 -0.09 -0.05 -0.01 0.82 9 6 0.01 0.04 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 10 1 0.01 -0.08 0.82 0.00 0.00 -0.03 0.00 0.00 0.04 11 1 -0.10 -0.43 -0.21 0.00 0.02 0.01 -0.05 -0.22 -0.10 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.07 0.00 -0.01 0.05 0.00 -0.01 0.02 14 1 0.14 0.06 -0.04 0.03 0.01 -0.01 0.03 0.01 -0.01 15 1 -0.02 -0.11 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3086.2044 3103.6688 3126.3803 Red. masses -- 1.0867 1.1010 1.1030 Frc consts -- 6.0984 6.2487 6.3521 IR Inten -- 13.6177 2.0584 34.3828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.06 -0.02 -0.08 0.00 0.00 0.01 0.02 -0.01 -0.04 3 1 0.02 0.00 0.01 0.00 0.00 0.00 0.04 -0.01 0.01 4 1 -0.02 -0.04 -0.02 -0.01 -0.03 -0.02 0.00 0.02 0.01 5 6 0.03 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.41 0.15 0.73 -0.05 0.02 0.09 -0.01 0.01 0.03 7 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 -0.03 0.00 0.44 -0.02 0.00 0.27 -0.01 0.00 0.10 9 6 0.00 0.02 0.01 -0.01 -0.05 -0.06 -0.01 -0.03 -0.04 10 1 0.00 0.01 -0.06 0.00 -0.06 0.42 0.00 -0.04 0.31 11 1 -0.05 -0.21 -0.09 0.14 0.60 0.27 0.08 0.36 0.16 12 6 0.00 0.00 0.00 0.01 0.03 0.04 0.01 -0.03 -0.07 13 1 0.00 -0.01 0.03 0.01 0.06 -0.33 0.00 -0.11 0.60 14 1 0.02 0.01 -0.01 -0.02 0.00 0.02 -0.14 -0.06 0.02 15 1 0.00 0.03 0.02 -0.05 -0.36 -0.19 0.07 0.50 0.26 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3135.4820 3147.3997 3152.7996 Red. masses -- 1.1010 1.1018 1.1033 Frc consts -- 6.3775 6.4308 6.4614 IR Inten -- 29.3984 5.0947 11.0570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.09 -0.02 -0.02 0.03 -0.05 -0.07 2 1 0.03 -0.01 -0.05 0.15 -0.05 -0.24 -0.43 0.10 0.62 3 1 0.10 -0.01 0.03 0.75 -0.10 0.22 -0.11 0.00 -0.05 4 1 0.02 0.06 0.03 0.14 0.43 0.24 0.20 0.52 0.28 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 0.02 0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 1 0.03 0.12 0.05 -0.01 -0.03 -0.01 0.00 0.01 0.00 12 6 -0.07 -0.06 0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.03 -0.25 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.78 0.31 -0.22 -0.10 -0.04 0.03 0.00 0.00 0.00 15 1 0.03 0.33 0.19 -0.01 -0.10 -0.05 0.00 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 799.866961347.602341892.71943 X 0.99999 -0.00147 -0.00313 Y 0.00140 0.99975 -0.02209 Z 0.00316 0.02209 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10829 0.06427 0.04576 Rotational constants (GHZ): 2.25630 1.33922 0.95352 1 imaginary frequencies ignored. Zero-point vibrational energy 424034.6 (Joules/Mol) 101.34669 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.15 155.29 285.56 291.33 361.06 (Kelvin) 374.48 431.85 463.46 492.64 549.62 646.04 736.28 793.12 962.20 988.79 1119.88 1199.57 1225.30 1317.72 1378.33 1442.16 1475.61 1528.66 1573.25 1615.95 1633.46 1671.05 1708.85 1735.49 1852.67 1919.85 1928.72 1986.21 2003.59 2031.87 2039.67 2056.28 2143.09 2157.59 2169.23 2175.20 2188.69 2492.91 4390.95 4399.64 4412.50 4424.52 4440.35 4465.48 4498.16 4511.25 4528.40 4536.17 Zero-point correction= 0.161506 (Hartree/Particle) Thermal correction to Energy= 0.170997 Thermal correction to Enthalpy= 0.171941 Thermal correction to Gibbs Free Energy= 0.126510 Sum of electronic and zero-point Energies= -497.670927 Sum of electronic and thermal Energies= -497.661436 Sum of electronic and thermal Enthalpies= -497.660492 Sum of electronic and thermal Free Energies= -497.705923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.302 35.507 95.618 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.102 Vibrational 105.525 29.546 24.525 Vibration 1 0.597 1.972 4.394 Vibration 2 0.606 1.943 3.306 Vibration 3 0.637 1.842 2.147 Vibration 4 0.639 1.836 2.110 Vibration 5 0.663 1.761 1.724 Vibration 6 0.668 1.745 1.660 Vibration 7 0.693 1.673 1.416 Vibration 8 0.707 1.631 1.299 Vibration 9 0.722 1.591 1.201 Vibration 10 0.751 1.509 1.031 Vibration 11 0.808 1.363 0.799 Vibration 12 0.867 1.224 0.629 Vibration 13 0.907 1.137 0.542 Q Log10(Q) Ln(Q) Total Bot 0.644994D-58 -58.190444 -133.988450 Total V=0 0.125057D+17 16.097107 37.064958 Vib (Bot) 0.102229D-71 -71.990427 -165.764083 Vib (Bot) 1 0.333195D+01 0.522698 1.203558 Vib (Bot) 2 0.189840D+01 0.278388 0.641011 Vib (Bot) 3 0.100522D+01 0.002260 0.005204 Vib (Bot) 4 0.983790D+00 -0.007098 -0.016343 Vib (Bot) 5 0.777384D+00 -0.109364 -0.251821 Vib (Bot) 6 0.746146D+00 -0.127176 -0.292834 Vib (Bot) 7 0.633550D+00 -0.198219 -0.456417 Vib (Bot) 8 0.582836D+00 -0.234454 -0.539850 Vib (Bot) 9 0.541473D+00 -0.266423 -0.613461 Vib (Bot) 10 0.472644D+00 -0.325465 -0.749412 Vib (Bot) 11 0.382218D+00 -0.417689 -0.961765 Vib (Bot) 12 0.317800D+00 -0.497846 -1.146333 Vib (Bot) 13 0.284344D+00 -0.546156 -1.257571 Vib (V=0) 0.198209D+03 2.297124 5.289325 Vib (V=0) 1 0.386926D+01 0.587628 1.353062 Vib (V=0) 2 0.246314D+01 0.391489 0.901437 Vib (V=0) 3 0.162270D+01 0.210239 0.484093 Vib (V=0) 4 0.160356D+01 0.205085 0.472225 Vib (V=0) 5 0.142430D+01 0.153601 0.353679 Vib (V=0) 6 0.139818D+01 0.145564 0.335174 Vib (V=0) 7 0.130708D+01 0.116304 0.267799 Vib (V=0) 8 0.126792D+01 0.103091 0.237376 Vib (V=0) 9 0.123702D+01 0.092376 0.212703 Vib (V=0) 10 0.118804D+01 0.074829 0.172301 Vib (V=0) 11 0.112936D+01 0.052831 0.121648 Vib (V=0) 12 0.109245D+01 0.038401 0.088423 Vib (V=0) 13 0.107520D+01 0.031488 0.072504 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.511304D+06 5.708679 13.144720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000025 0.000000894 0.000001647 2 1 0.000000881 0.000001571 0.000003051 3 1 0.000000427 0.000001448 0.000000223 4 1 -0.000000849 -0.000000204 0.000003403 5 6 0.000001686 0.000000744 0.000002339 6 1 -0.000001999 -0.000001600 0.000000401 7 6 0.000001223 -0.000001376 0.000000364 8 1 0.000001562 0.000001640 -0.000000216 9 6 -0.000001607 0.000000248 -0.000003208 10 1 -0.000001189 -0.000001768 -0.000002757 11 1 0.000000399 0.000000225 -0.000003580 12 6 -0.000000686 -0.000001495 -0.000001039 13 1 0.000001554 0.000000679 -0.000002106 14 1 0.000000298 -0.000001396 -0.000004211 15 1 -0.000001486 -0.000003236 -0.000001053 16 8 -0.000005273 0.000000232 0.000006268 17 8 0.000003003 -0.000002184 -0.000001203 18 1 0.000000911 0.000002954 0.000001660 19 8 -0.000001974 0.000002001 0.000000264 20 8 0.000003144 0.000000620 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000002044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005770 RMS 0.000001304 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13646 0.00157 0.00199 0.00234 0.00304 Eigenvalues --- 0.00507 0.02448 0.03441 0.03677 0.03919 Eigenvalues --- 0.03949 0.04330 0.04443 0.04514 0.04627 Eigenvalues --- 0.04637 0.05113 0.06050 0.06643 0.07198 Eigenvalues --- 0.07414 0.08934 0.11177 0.11545 0.12252 Eigenvalues --- 0.12488 0.13137 0.14293 0.14985 0.16178 Eigenvalues --- 0.16852 0.17887 0.21424 0.22053 0.23835 Eigenvalues --- 0.25578 0.26086 0.27448 0.27928 0.29999 Eigenvalues --- 0.30717 0.31458 0.33171 0.33438 0.33822 Eigenvalues --- 0.33915 0.34090 0.34181 0.34421 0.34629 Eigenvalues --- 0.34860 0.35008 0.35473 0.45884 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65986 0.65841 -0.22323 0.22070 -0.06913 R10 D46 D43 A32 D45 1 0.06748 -0.06058 -0.05984 -0.04092 0.03723 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R2 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R3 2.05706 0.00000 0.00000 0.00000 0.00000 2.05706 R4 2.85797 0.00000 0.00000 0.00000 0.00000 2.85797 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.90996 0.00000 0.00000 0.00000 0.00000 2.90996 R7 2.73341 0.00000 0.00000 0.00000 0.00000 2.73341 R8 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R9 2.86931 0.00000 0.00000 0.00001 0.00001 2.86932 R10 2.73184 0.00000 0.00000 -0.00001 -0.00001 2.73183 R11 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R12 2.06034 0.00000 0.00000 0.00000 0.00000 2.06034 R13 2.88022 0.00000 0.00000 -0.00001 -0.00001 2.88021 R14 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R17 2.56344 0.00001 0.00000 0.00001 0.00001 2.56345 R18 2.24366 0.00000 0.00000 0.00001 0.00001 2.24366 R19 2.22309 0.00000 0.00000 -0.00002 -0.00002 2.22308 R20 2.56226 0.00000 0.00000 0.00001 0.00001 2.56227 A1 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A2 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A3 1.92306 0.00000 0.00000 -0.00001 -0.00001 1.92305 A4 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A5 1.92307 0.00000 0.00000 0.00001 0.00001 1.92308 A6 1.92805 0.00000 0.00000 0.00000 0.00000 1.92805 A7 1.93525 0.00000 0.00000 0.00000 0.00000 1.93525 A8 1.99797 0.00000 0.00000 0.00000 0.00000 1.99796 A9 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A10 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A11 1.76267 0.00000 0.00000 0.00000 0.00000 1.76267 A12 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A13 1.93595 0.00000 0.00000 -0.00001 -0.00001 1.93594 A14 1.99000 0.00000 0.00000 0.00002 0.00002 1.99001 A15 1.87988 0.00000 0.00000 0.00000 0.00000 1.87988 A16 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A17 1.86560 0.00000 0.00000 0.00001 0.00001 1.86561 A18 1.85090 0.00000 0.00000 -0.00001 -0.00001 1.85089 A19 1.89105 0.00000 0.00000 -0.00001 -0.00001 1.89104 A20 1.87685 0.00000 0.00000 -0.00001 -0.00001 1.87684 A21 1.98738 0.00001 0.00000 0.00002 0.00002 1.98740 A22 1.86536 0.00000 0.00000 0.00000 0.00000 1.86536 A23 1.92087 0.00000 0.00000 -0.00001 -0.00001 1.92086 A24 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A25 1.94331 0.00000 0.00000 0.00000 0.00000 1.94331 A26 1.92256 0.00000 0.00000 0.00000 0.00000 1.92256 A27 1.95475 0.00000 0.00000 0.00000 0.00000 1.95475 A28 1.88154 0.00000 0.00000 0.00000 0.00000 1.88153 A29 1.88484 0.00000 0.00000 0.00000 0.00000 1.88484 A30 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A31 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A32 1.79993 0.00000 0.00000 0.00000 0.00000 1.79993 A33 2.80933 0.00000 0.00000 0.00000 0.00000 2.80933 A34 1.92734 0.00000 0.00000 0.00001 0.00001 1.92734 A35 1.77981 0.00000 0.00000 0.00000 0.00000 1.77981 D1 3.04046 0.00000 0.00000 -0.00001 -0.00001 3.04044 D2 -1.08157 0.00000 0.00000 -0.00001 -0.00001 -1.08159 D3 1.09141 0.00000 0.00000 -0.00002 -0.00002 1.09139 D4 -1.15314 0.00000 0.00000 -0.00001 -0.00001 -1.15315 D5 1.00802 0.00000 0.00000 -0.00001 -0.00001 1.00801 D6 -3.10218 0.00000 0.00000 -0.00002 -0.00002 -3.10220 D7 0.94158 0.00000 0.00000 -0.00001 -0.00001 0.94158 D8 3.10274 0.00000 0.00000 -0.00001 -0.00001 3.10273 D9 -1.00746 0.00000 0.00000 -0.00001 -0.00001 -1.00747 D10 0.45357 0.00000 0.00000 -0.00002 -0.00002 0.45355 D11 -1.74480 0.00000 0.00000 -0.00002 -0.00002 -1.74483 D12 2.48958 0.00000 0.00000 -0.00002 -0.00002 2.48957 D13 2.63211 0.00000 0.00000 -0.00002 -0.00002 2.63209 D14 0.43374 0.00000 0.00000 -0.00002 -0.00002 0.43372 D15 -1.61506 0.00000 0.00000 -0.00002 -0.00002 -1.61508 D16 -1.74057 0.00000 0.00000 -0.00001 -0.00001 -1.74058 D17 2.34424 0.00000 0.00000 -0.00002 -0.00002 2.34422 D18 0.29544 0.00000 0.00000 -0.00001 -0.00001 0.29543 D19 -1.05287 0.00000 0.00000 0.00001 0.00001 -1.05286 D20 -3.10903 0.00000 0.00000 0.00001 0.00001 -3.10902 D21 1.17131 0.00000 0.00000 0.00001 0.00001 1.17132 D22 -1.07510 0.00000 0.00000 -0.00010 -0.00010 -1.07520 D23 -3.08550 0.00000 0.00000 -0.00009 -0.00009 -3.08560 D24 1.06837 0.00000 0.00000 -0.00010 -0.00010 1.06827 D25 3.00889 0.00000 0.00000 -0.00010 -0.00010 3.00878 D26 0.99848 0.00000 0.00000 -0.00009 -0.00009 0.99839 D27 -1.13082 0.00000 0.00000 -0.00010 -0.00010 -1.13092 D28 0.99033 0.00000 0.00000 -0.00010 -0.00010 0.99023 D29 -1.02007 0.00000 0.00000 -0.00009 -0.00009 -1.02016 D30 3.13381 0.00000 0.00000 -0.00010 -0.00010 3.13371 D31 -1.55488 0.00000 0.00000 0.00000 0.00000 -1.55487 D32 0.52655 0.00000 0.00000 0.00000 0.00000 0.52654 D33 2.59127 0.00000 0.00000 -0.00001 -0.00001 2.59127 D34 0.96393 0.00000 0.00000 -0.00009 -0.00009 0.96383 D35 3.05038 0.00000 0.00000 -0.00009 -0.00009 3.05029 D36 -1.14854 0.00000 0.00000 -0.00009 -0.00009 -1.14864 D37 3.09100 0.00000 0.00000 -0.00009 -0.00009 3.09091 D38 -1.10573 0.00000 0.00000 -0.00009 -0.00009 -1.10582 D39 0.97853 0.00000 0.00000 -0.00009 -0.00009 0.97844 D40 -1.14256 0.00000 0.00000 -0.00010 -0.00010 -1.14265 D41 0.94390 0.00000 0.00000 -0.00010 -0.00010 0.94380 D42 3.02816 0.00000 0.00000 -0.00010 -0.00010 3.02806 D43 -1.27820 0.00000 0.00000 0.00001 0.00001 -1.27819 D44 0.16197 0.00000 0.00000 -0.00008 -0.00008 0.16188 D45 0.00557 0.00000 0.00000 0.00008 0.00008 0.00565 D46 1.10438 0.00000 0.00000 -0.00001 -0.00001 1.10438 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-7.140948D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5124 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5399 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4465 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5184 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4456 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5241 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3565 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1873 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1764 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8092 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.183 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6176 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1839 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4691 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8815 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.4751 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.4623 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0075 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.9933 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.1604 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.922 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.0184 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.7094 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.8323 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.8911 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0485 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.3491 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5355 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.8682 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8773 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0577 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.8873 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3433 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.1549 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.9992 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.804 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9935 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.366 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.3449 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.1283 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.9628 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.4283 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.9757 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.2053 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -61.9697 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 62.5334 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.0698 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 57.7552 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -177.7417 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.9487 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.7737 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -57.7232 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 25.9877 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -99.9699 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 142.6426 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 150.8089 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 24.8512 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -92.5363 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -99.7273 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 134.3151 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 16.9275 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -60.3252 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -178.1343 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 67.111 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -61.5988 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -176.7863 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 61.2133 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 172.3965 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 57.209 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -64.7914 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 56.742 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -58.4455 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 179.5541 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -89.0878 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 30.169 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 148.4691 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 55.2288 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 174.7741 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -65.8066 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 177.101 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -63.3537 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 56.0656 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -65.4637 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 54.0815 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 173.5008 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -73.2357 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 9.28 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 0.3193 -DE/DX = 0.0 ! ! 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 2 days 22 hours 10 minutes 58.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 22:58:32 2017.