Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496735/Gau-83197.inp" -scrdir="/scratch/9496735/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 83210. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r024-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---- M024 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.99033 0.59289 -2.08867 6 -2.16098 1.02243 -1.09655 1 -1.50788 1.89078 -0.97142 1 -3.19898 1.36387 -1.04831 6 -1.91301 -0.02645 -0.00959 6 -0.50848 -0.6663 -0.12846 1 -0.45708 -1.14935 -1.11224 1 -0.4421 -1.47224 0.61791 6 0.69239 0.27683 0.05026 1 0.67052 0.74915 1.03874 1 0.66221 1.08059 -0.6936 6 2.0036 -0.47874 -0.10016 1 2.13049 -1.26046 0.65513 1 2.12774 -0.91456 -1.09622 6 -2.16639 0.55751 1.38801 1 -1.50389 1.40169 1.60409 1 -2.00699 -0.20075 2.16518 1 -3.20015 0.90816 1.46009 8 -2.88652 -1.05807 -0.2774 1 -2.81952 -1.73798 0.40737 8 3.091 0.48293 0.08895 8 4.27717 -0.09529 -0.00643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.0937 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5307 estimate D2E/DX2 ! ! R5 R(5,6) 1.548 estimate D2E/DX2 ! ! R6 R(5,15) 1.5357 estimate D2E/DX2 ! ! R7 R(5,19) 1.4435 estimate D2E/DX2 ! ! R8 R(6,7) 1.0972 estimate D2E/DX2 ! ! R9 R(6,8) 1.1005 estimate D2E/DX2 ! ! R10 R(6,9) 1.5374 estimate D2E/DX2 ! ! R11 R(9,10) 1.0957 estimate D2E/DX2 ! ! R12 R(9,11) 1.0956 estimate D2E/DX2 ! ! R13 R(9,12) 1.5208 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.0943 estimate D2E/DX2 ! ! R16 R(12,21) 1.4639 estimate D2E/DX2 ! ! R17 R(15,16) 1.0946 estimate D2E/DX2 ! ! R18 R(15,17) 1.0974 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9673 estimate D2E/DX2 ! ! R21 R(21,22) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7955 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0867 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4566 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2882 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4723 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6523 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.0665 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.0352 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.4011 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.133 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.5935 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.2276 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0578 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7803 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.5021 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4321 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.7387 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.8639 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7147 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.4643 estimate D2E/DX2 ! ! A21 A(6,9,12) 110.9276 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.2 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.6989 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.7291 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.7426 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.6874 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.5351 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.3034 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0953 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.1547 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9028 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9643 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7397 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7667 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.1621 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.183 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9218 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.688 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.4702 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2692 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.6864 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.6111 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.6496 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.2324 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.4863 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.253 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 57.3297 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -60.3985 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.5491 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.8142 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.9395 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 59.7889 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -62.8478 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.8113 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -60.3393 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 177.024 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.6757 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.9105 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.4038 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.5481 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.8657 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.3724 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.2793 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.3069 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -55.1998 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -176.8931 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 63.8763 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.0745 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.6148 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -58.9767 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -179.6164 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -178.5717 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.8368 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -57.8028 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -62.4555 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 178.953 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 58.3133 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -61.9183 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 62.3964 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -179.7404 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 60.0353 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -175.65 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -57.7868 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 176.42 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -59.2652 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 58.5979 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 179.0909 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 57.668 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -59.5186 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.990327 0.592891 -2.088666 2 6 0 -2.160977 1.022430 -1.096549 3 1 0 -1.507882 1.890780 -0.971416 4 1 0 -3.198983 1.363867 -1.048306 5 6 0 -1.913011 -0.026453 -0.009589 6 6 0 -0.508478 -0.666303 -0.128461 7 1 0 -0.457082 -1.149347 -1.112243 8 1 0 -0.442097 -1.472242 0.617907 9 6 0 0.692389 0.276827 0.050259 10 1 0 0.670517 0.749151 1.038739 11 1 0 0.662207 1.080595 -0.693598 12 6 0 2.003603 -0.478740 -0.100161 13 1 0 2.130491 -1.260459 0.655132 14 1 0 2.127737 -0.914558 -1.096223 15 6 0 -2.166393 0.557505 1.388006 16 1 0 -1.503893 1.401687 1.604089 17 1 0 -2.006992 -0.200749 2.165183 18 1 0 -3.200148 0.908155 1.460087 19 8 0 -2.886515 -1.058068 -0.277403 20 1 0 -2.819516 -1.737979 0.407374 21 8 0 3.090996 0.482928 0.088951 22 8 0 4.277165 -0.095285 -0.006433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094496 0.000000 3 H 1.779190 1.093720 0.000000 4 H 1.771328 1.093784 1.772956 0.000000 5 C 2.170743 1.530727 2.182893 2.160011 0.000000 6 C 2.761132 2.553383 2.871943 3.493783 1.547983 7 H 2.517863 2.760456 3.219687 3.719994 2.143937 8 H 3.739964 3.480991 3.869336 4.291876 2.155840 9 C 3.445557 3.164299 2.913736 4.187037 2.623675 10 H 4.109157 3.556894 3.176391 4.439219 2.893989 11 H 3.036446 2.852389 2.332996 3.887782 2.885337 12 C 4.588466 4.537623 4.324840 5.600096 3.943683 13 H 5.286253 5.166882 5.080721 6.179974 4.279548 14 H 4.496198 4.705846 4.593825 5.793743 4.277517 15 C 3.481307 2.527686 2.788930 2.766239 1.535735 16 H 3.811458 2.805181 2.621537 3.148009 2.193381 17 H 4.327282 3.486943 3.802875 3.767675 2.183768 18 H 3.762540 2.762123 3.121141 2.549453 2.165678 19 O 2.609500 2.350719 3.328361 2.560800 1.443490 20 H 3.514360 3.211747 4.097479 3.447383 1.981144 21 O 5.529372 5.411071 4.925049 6.452383 5.030831 22 O 6.640086 6.624750 6.192125 7.688135 6.190559 6 7 8 9 10 6 C 0.000000 7 H 1.097178 0.000000 8 H 1.100459 1.760087 0.000000 9 C 1.537373 2.169485 2.160677 0.000000 10 H 2.180801 3.082612 2.519841 1.095747 0.000000 11 H 2.177507 2.529963 3.075144 1.095572 1.763779 12 C 2.519232 2.743901 2.735711 1.520786 2.140544 13 H 2.816238 3.135521 2.581559 2.190264 2.513406 14 H 2.819188 2.595510 3.138997 2.189530 3.074001 15 C 2.558527 3.476540 2.772386 3.168751 2.864747 16 H 2.875615 3.870665 3.218607 2.916051 2.339548 17 H 2.779044 3.747477 2.541585 3.462317 3.056181 18 H 3.499641 4.286561 3.739305 4.187844 3.896776 19 O 2.414689 2.570493 2.635963 3.833779 4.201279 20 H 2.603172 2.869986 2.401471 4.064536 4.331832 21 O 3.784734 4.086080 4.072497 2.407756 2.613750 22 O 4.821134 4.974631 4.955527 3.604483 3.848814 11 12 13 14 15 11 H 0.000000 12 C 2.140803 0.000000 13 H 3.074974 1.094373 0.000000 14 H 2.508091 1.094297 1.785189 0.000000 15 C 3.550729 4.547231 4.722850 5.174738 0.000000 16 H 3.174028 4.329319 4.603943 5.083838 1.094642 17 H 4.115713 4.614535 4.530122 5.314346 1.097434 18 H 4.425594 5.606860 5.810899 6.184122 1.093984 19 O 4.164196 4.927503 5.106949 5.082695 2.429452 20 H 4.612905 5.010564 4.979154 5.235851 2.580205 21 O 2.620802 1.463896 2.069427 2.070138 5.416017 22 O 3.863005 2.307576 2.530515 2.545367 6.624955 16 17 18 19 20 16 H 0.000000 17 H 1.770801 0.000000 18 H 1.772454 1.774951 0.000000 19 O 3.391467 2.734005 2.642588 0.000000 20 H 3.608392 2.472481 2.873171 0.967309 0.000000 21 O 4.924710 5.546858 6.452854 6.183811 6.322023 22 O 6.185090 6.649637 7.685557 7.233166 7.296065 21 22 21 O 0.000000 22 O 1.323036 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.990327 -0.592891 -2.088666 2 6 0 2.160977 -1.022430 -1.096549 3 1 0 1.507882 -1.890780 -0.971416 4 1 0 3.198983 -1.363867 -1.048306 5 6 0 1.913011 0.026453 -0.009589 6 6 0 0.508478 0.666303 -0.128461 7 1 0 0.457082 1.149347 -1.112243 8 1 0 0.442097 1.472242 0.617907 9 6 0 -0.692389 -0.276827 0.050259 10 1 0 -0.670517 -0.749151 1.038739 11 1 0 -0.662207 -1.080595 -0.693598 12 6 0 -2.003603 0.478740 -0.100161 13 1 0 -2.130491 1.260459 0.655132 14 1 0 -2.127737 0.914558 -1.096223 15 6 0 2.166393 -0.557505 1.388006 16 1 0 1.503893 -1.401687 1.604089 17 1 0 2.006992 0.200749 2.165183 18 1 0 3.200148 -0.908155 1.460087 19 8 0 2.886515 1.058068 -0.277403 20 1 0 2.819516 1.737979 0.407374 21 8 0 -3.090996 -0.482928 0.088951 22 8 0 -4.277165 0.095285 -0.006433 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9948762 0.5598258 0.5556390 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 471.1166276614 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 471.1022818887 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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. SCF Done: E(UwB97XD) = -462.043517338 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37456 -19.32588 -19.25730 -10.35972 -10.35804 Alpha occ. eigenvalues -- -10.30896 -10.30251 -10.28670 -10.28110 -1.29394 Alpha occ. eigenvalues -- -1.12879 -0.99120 -0.91575 -0.86345 -0.79978 Alpha occ. eigenvalues -- -0.78387 -0.72359 -0.66725 -0.62140 -0.61461 Alpha occ. eigenvalues -- -0.59455 -0.57163 -0.56108 -0.54338 -0.53630 Alpha occ. eigenvalues -- -0.50040 -0.48877 -0.47739 -0.47202 -0.46586 Alpha occ. eigenvalues -- -0.44778 -0.43916 -0.43464 -0.41111 -0.37658 Alpha occ. eigenvalues -- -0.37123 -0.36416 Alpha virt. eigenvalues -- 0.02509 0.03387 0.03595 0.04149 0.05068 Alpha virt. eigenvalues -- 0.05173 0.05446 0.05867 0.06409 0.07397 Alpha virt. eigenvalues -- 0.07843 0.08073 0.09284 0.09687 0.10458 Alpha virt. eigenvalues -- 0.10766 0.11102 0.11571 0.11866 0.12361 Alpha virt. eigenvalues -- 0.12591 0.13161 0.13336 0.13676 0.13819 Alpha virt. eigenvalues -- 0.14575 0.14944 0.15234 0.16265 0.16410 Alpha virt. eigenvalues -- 0.17245 0.17356 0.17671 0.18305 0.18717 Alpha virt. eigenvalues -- 0.18793 0.20331 0.20536 0.20661 0.21170 Alpha virt. eigenvalues -- 0.21507 0.22039 0.22773 0.23344 0.23532 Alpha virt. eigenvalues -- 0.24045 0.24573 0.24904 0.25176 0.25847 Alpha virt. eigenvalues -- 0.25994 0.26883 0.27569 0.28179 0.28289 Alpha virt. eigenvalues -- 0.28672 0.29180 0.29537 0.29881 0.30412 Alpha virt. eigenvalues -- 0.31176 0.31960 0.32256 0.32444 0.32742 Alpha virt. eigenvalues -- 0.33316 0.34076 0.34342 0.34795 0.35265 Alpha virt. eigenvalues -- 0.35466 0.35750 0.36159 0.36518 0.37052 Alpha virt. eigenvalues -- 0.37302 0.37719 0.38084 0.38544 0.38901 Alpha virt. eigenvalues -- 0.39466 0.39681 0.40278 0.40773 0.41252 Alpha virt. eigenvalues -- 0.41355 0.42000 0.42268 0.43035 0.43701 Alpha virt. eigenvalues -- 0.44239 0.44266 0.44778 0.45079 0.45640 Alpha virt. eigenvalues -- 0.46520 0.46947 0.47811 0.48157 0.48689 Alpha virt. eigenvalues -- 0.49091 0.49418 0.50072 0.50268 0.51388 Alpha virt. eigenvalues -- 0.51458 0.51608 0.52238 0.52539 0.52841 Alpha virt. eigenvalues -- 0.53617 0.54027 0.54940 0.55080 0.56126 Alpha virt. eigenvalues -- 0.56731 0.57400 0.57754 0.58057 0.58711 Alpha virt. eigenvalues -- 0.58942 0.59619 0.60409 0.60709 0.61414 Alpha virt. eigenvalues -- 0.62204 0.62681 0.63207 0.63608 0.64873 Alpha virt. eigenvalues -- 0.65719 0.66012 0.66111 0.66973 0.67957 Alpha virt. eigenvalues -- 0.68291 0.68888 0.70086 0.70160 0.71132 Alpha virt. eigenvalues -- 0.71441 0.72523 0.72654 0.72674 0.74078 Alpha virt. eigenvalues -- 0.75209 0.75368 0.76003 0.76654 0.77034 Alpha virt. eigenvalues -- 0.77972 0.78174 0.78786 0.79001 0.80487 Alpha virt. eigenvalues -- 0.80656 0.81227 0.81589 0.82137 0.82716 Alpha virt. eigenvalues -- 0.83280 0.84007 0.84467 0.84640 0.85637 Alpha virt. eigenvalues -- 0.85763 0.86967 0.87293 0.88434 0.88906 Alpha virt. eigenvalues -- 0.89262 0.89432 0.90252 0.90399 0.90928 Alpha virt. eigenvalues -- 0.91666 0.91968 0.92640 0.93292 0.93859 Alpha virt. eigenvalues -- 0.94488 0.94638 0.95130 0.95983 0.96606 Alpha virt. eigenvalues -- 0.97632 0.98661 0.98970 0.99573 1.00279 Alpha virt. eigenvalues -- 1.01478 1.01549 1.02418 1.02808 1.03333 Alpha virt. eigenvalues -- 1.04407 1.04675 1.05941 1.06299 1.06655 Alpha virt. eigenvalues -- 1.06917 1.07731 1.08459 1.08645 1.09462 Alpha virt. eigenvalues -- 1.09666 1.10510 1.10758 1.11510 1.12567 Alpha virt. eigenvalues -- 1.12824 1.13174 1.13473 1.15134 1.15486 Alpha virt. eigenvalues -- 1.16302 1.16978 1.17382 1.18098 1.18926 Alpha virt. eigenvalues -- 1.19612 1.20561 1.21087 1.21875 1.22848 Alpha virt. eigenvalues -- 1.23258 1.23968 1.24232 1.25386 1.26474 Alpha virt. eigenvalues -- 1.27050 1.27847 1.28916 1.29438 1.29809 Alpha virt. eigenvalues -- 1.30738 1.31255 1.32393 1.33167 1.33602 Alpha virt. eigenvalues -- 1.35260 1.35753 1.36325 1.37983 1.38687 Alpha virt. eigenvalues -- 1.38900 1.40293 1.40502 1.40726 1.41710 Alpha virt. eigenvalues -- 1.42196 1.42413 1.43052 1.43559 1.44284 Alpha virt. eigenvalues -- 1.45858 1.46279 1.46791 1.47632 1.48639 Alpha virt. eigenvalues -- 1.48969 1.49965 1.50812 1.51309 1.52459 Alpha virt. eigenvalues -- 1.53322 1.53970 1.54192 1.55520 1.56464 Alpha virt. eigenvalues -- 1.56916 1.57684 1.58092 1.58451 1.59090 Alpha virt. eigenvalues -- 1.60056 1.60240 1.60765 1.61302 1.62876 Alpha virt. eigenvalues -- 1.63232 1.63671 1.63978 1.64700 1.65326 Alpha virt. eigenvalues -- 1.65884 1.66443 1.66678 1.67142 1.68229 Alpha virt. eigenvalues -- 1.69402 1.69849 1.70565 1.71090 1.71539 Alpha virt. eigenvalues -- 1.72333 1.72855 1.73291 1.73734 1.74638 Alpha virt. eigenvalues -- 1.76303 1.76929 1.78233 1.78506 1.79173 Alpha virt. eigenvalues -- 1.80137 1.80620 1.81344 1.82459 1.83134 Alpha virt. eigenvalues -- 1.83410 1.84344 1.84965 1.86287 1.86428 Alpha virt. eigenvalues -- 1.88739 1.89963 1.90285 1.90866 1.91530 Alpha virt. eigenvalues -- 1.92552 1.94023 1.94639 1.95201 1.97088 Alpha virt. eigenvalues -- 1.97808 1.98321 1.99292 1.99773 2.00202 Alpha virt. eigenvalues -- 2.01400 2.02158 2.02863 2.03759 2.03971 Alpha virt. eigenvalues -- 2.05209 2.05891 2.06455 2.07690 2.08172 Alpha virt. eigenvalues -- 2.08920 2.09898 2.11271 2.12002 2.13355 Alpha virt. eigenvalues -- 2.13466 2.14339 2.15669 2.16632 2.17662 Alpha virt. eigenvalues -- 2.18151 2.18761 2.19475 2.20866 2.21012 Alpha virt. eigenvalues -- 2.22259 2.23105 2.24556 2.26190 2.27235 Alpha virt. eigenvalues -- 2.27907 2.29250 2.30711 2.31261 2.32664 Alpha virt. eigenvalues -- 2.33833 2.34398 2.35174 2.36278 2.36997 Alpha virt. eigenvalues -- 2.38115 2.38779 2.40651 2.41322 2.42591 Alpha virt. eigenvalues -- 2.43954 2.45614 2.47126 2.47856 2.49917 Alpha virt. eigenvalues -- 2.51880 2.54643 2.55120 2.59027 2.60855 Alpha virt. eigenvalues -- 2.61238 2.63240 2.63882 2.65634 2.68295 Alpha virt. eigenvalues -- 2.69355 2.71038 2.71797 2.73284 2.74818 Alpha virt. eigenvalues -- 2.78384 2.78631 2.79342 2.83214 2.85604 Alpha virt. eigenvalues -- 2.87430 2.88739 2.90574 2.93331 2.96384 Alpha virt. eigenvalues -- 2.99086 3.01628 3.02598 3.03175 3.03997 Alpha virt. eigenvalues -- 3.07790 3.08042 3.10496 3.15482 3.18097 Alpha virt. eigenvalues -- 3.19397 3.20516 3.23765 3.25832 3.28448 Alpha virt. eigenvalues -- 3.28694 3.29955 3.31334 3.32934 3.34713 Alpha virt. eigenvalues -- 3.35188 3.36027 3.37392 3.37618 3.38904 Alpha virt. eigenvalues -- 3.40924 3.42320 3.44222 3.45905 3.47538 Alpha virt. eigenvalues -- 3.48771 3.50123 3.50846 3.50890 3.52644 Alpha virt. eigenvalues -- 3.52951 3.53909 3.54991 3.56136 3.57116 Alpha virt. eigenvalues -- 3.58671 3.59317 3.60358 3.61099 3.61887 Alpha virt. eigenvalues -- 3.63589 3.65337 3.65779 3.66399 3.68253 Alpha virt. eigenvalues -- 3.69810 3.70171 3.71788 3.72336 3.74048 Alpha virt. eigenvalues -- 3.74258 3.75619 3.75845 3.76586 3.78613 Alpha virt. eigenvalues -- 3.79016 3.79390 3.81758 3.82627 3.83758 Alpha virt. eigenvalues -- 3.84272 3.85407 3.86454 3.87670 3.88726 Alpha virt. eigenvalues -- 3.89620 3.90142 3.90337 3.92598 3.92788 Alpha virt. eigenvalues -- 3.95667 3.96494 3.96955 3.98958 3.99521 Alpha virt. eigenvalues -- 4.00773 4.02252 4.03999 4.04460 4.05693 Alpha virt. eigenvalues -- 4.06829 4.07186 4.09371 4.10898 4.11594 Alpha virt. eigenvalues -- 4.13453 4.14201 4.14723 4.15887 4.16786 Alpha virt. eigenvalues -- 4.17958 4.20309 4.21626 4.23207 4.24462 Alpha virt. eigenvalues -- 4.24549 4.25978 4.26054 4.29768 4.33364 Alpha virt. eigenvalues -- 4.33991 4.34528 4.36841 4.38417 4.38937 Alpha virt. eigenvalues -- 4.40818 4.42427 4.44231 4.44443 4.45614 Alpha virt. eigenvalues -- 4.46803 4.48011 4.49512 4.50478 4.51498 Alpha virt. eigenvalues -- 4.51574 4.55590 4.55971 4.57614 4.58100 Alpha virt. eigenvalues -- 4.59525 4.60940 4.63202 4.64064 4.64791 Alpha virt. eigenvalues -- 4.65196 4.66482 4.67405 4.68697 4.70041 Alpha virt. eigenvalues -- 4.71543 4.72370 4.74302 4.75904 4.78408 Alpha virt. eigenvalues -- 4.79009 4.81838 4.82480 4.85159 4.85873 Alpha virt. eigenvalues -- 4.86904 4.87271 4.89113 4.90996 4.92055 Alpha virt. eigenvalues -- 4.93755 4.95381 4.96488 4.97510 4.99331 Alpha virt. eigenvalues -- 5.00615 5.03138 5.04513 5.05178 5.07374 Alpha virt. eigenvalues -- 5.08024 5.10325 5.12287 5.13329 5.13565 Alpha virt. eigenvalues -- 5.14114 5.14974 5.17872 5.18284 5.21647 Alpha virt. eigenvalues -- 5.22274 5.24978 5.27307 5.27517 5.28930 Alpha virt. eigenvalues -- 5.30469 5.31073 5.32979 5.33566 5.34249 Alpha virt. eigenvalues -- 5.38189 5.39683 5.41016 5.42669 5.42986 Alpha virt. eigenvalues -- 5.43752 5.44256 5.47075 5.49961 5.50478 Alpha virt. eigenvalues -- 5.52110 5.55394 5.59136 5.59663 5.61202 Alpha virt. eigenvalues -- 5.61534 5.65302 5.66162 5.72433 5.75770 Alpha virt. eigenvalues -- 5.79309 5.81446 5.82740 5.85800 5.87014 Alpha virt. eigenvalues -- 5.89083 5.90386 5.92290 5.94330 5.94857 Alpha virt. eigenvalues -- 5.96280 5.97421 5.99041 6.04969 6.07764 Alpha virt. eigenvalues -- 6.09061 6.13430 6.17302 6.18582 6.20712 Alpha virt. eigenvalues -- 6.22646 6.29730 6.36443 6.38123 6.43547 Alpha virt. eigenvalues -- 6.45145 6.46093 6.55409 6.58557 6.59227 Alpha virt. eigenvalues -- 6.59579 6.63115 6.65296 6.65599 6.66909 Alpha virt. eigenvalues -- 6.67518 6.70385 6.71138 6.75889 6.77869 Alpha virt. eigenvalues -- 6.78098 6.84619 6.89208 6.92664 7.03160 Alpha virt. eigenvalues -- 7.03718 7.09963 7.13129 7.15064 7.19504 Alpha virt. eigenvalues -- 7.22134 7.23872 7.29586 7.33445 7.41544 Alpha virt. eigenvalues -- 7.52626 7.62798 7.74433 7.90324 7.93433 Alpha virt. eigenvalues -- 8.23015 8.28647 12.95510 14.24490 16.29548 Alpha virt. eigenvalues -- 17.17670 17.34164 17.49612 17.87654 18.17865 Alpha virt. eigenvalues -- 19.30388 Beta occ. eigenvalues -- -19.36589 -19.30884 -19.25730 -10.35972 -10.35840 Beta occ. eigenvalues -- -10.30897 -10.30253 -10.28670 -10.28110 -1.26542 Beta occ. eigenvalues -- -1.12880 -0.96348 -0.91049 -0.85695 -0.79977 Beta occ. eigenvalues -- -0.77699 -0.72129 -0.66691 -0.60573 -0.60025 Beta occ. eigenvalues -- -0.58729 -0.56264 -0.54647 -0.54202 -0.52307 Beta occ. eigenvalues -- -0.48771 -0.48213 -0.47385 -0.46929 -0.45312 Beta occ. eigenvalues -- -0.44458 -0.43667 -0.43080 -0.41085 -0.36935 Beta occ. eigenvalues -- -0.35165 Beta virt. eigenvalues -- -0.03669 0.02518 0.03394 0.03622 0.04171 Beta virt. eigenvalues -- 0.05126 0.05219 0.05445 0.05882 0.06434 Beta virt. eigenvalues -- 0.07502 0.07880 0.08102 0.09284 0.09694 Beta virt. eigenvalues -- 0.10496 0.10764 0.11137 0.11577 0.11910 Beta virt. eigenvalues -- 0.12468 0.12616 0.13201 0.13453 0.13764 Beta virt. eigenvalues -- 0.13927 0.14588 0.14949 0.15244 0.16484 Beta virt. eigenvalues -- 0.16567 0.17232 0.17364 0.17684 0.18391 Beta virt. eigenvalues -- 0.18805 0.18886 0.20393 0.20696 0.21101 Beta virt. eigenvalues -- 0.21371 0.21689 0.22054 0.22925 0.23410 Beta virt. eigenvalues -- 0.23781 0.24209 0.24760 0.24994 0.25295 Beta virt. eigenvalues -- 0.25903 0.26115 0.26952 0.27566 0.28187 Beta virt. eigenvalues -- 0.28305 0.28695 0.29260 0.29556 0.30020 Beta virt. eigenvalues -- 0.30450 0.31186 0.31975 0.32263 0.32492 Beta virt. eigenvalues -- 0.32815 0.33351 0.34108 0.34459 0.34816 Beta virt. eigenvalues -- 0.35277 0.35499 0.35815 0.36198 0.36561 Beta virt. eigenvalues -- 0.37082 0.37325 0.37739 0.38101 0.38575 Beta virt. eigenvalues -- 0.38940 0.39473 0.39705 0.40301 0.40797 Beta virt. eigenvalues -- 0.41276 0.41365 0.42002 0.42268 0.43059 Beta virt. eigenvalues -- 0.43737 0.44270 0.44299 0.44785 0.45194 Beta virt. eigenvalues -- 0.45654 0.46554 0.46960 0.47819 0.48162 Beta virt. eigenvalues -- 0.48723 0.49100 0.49482 0.50087 0.50283 Beta virt. eigenvalues -- 0.51413 0.51466 0.51627 0.52250 0.52559 Beta virt. eigenvalues -- 0.52851 0.53620 0.54037 0.54950 0.55181 Beta virt. eigenvalues -- 0.56169 0.56759 0.57414 0.57767 0.58066 Beta virt. eigenvalues -- 0.58776 0.58953 0.59704 0.60422 0.60718 Beta virt. eigenvalues -- 0.61433 0.62238 0.62714 0.63218 0.63806 Beta virt. eigenvalues -- 0.65003 0.65796 0.66045 0.66176 0.66982 Beta virt. eigenvalues -- 0.68037 0.68404 0.68925 0.70112 0.70207 Beta virt. eigenvalues -- 0.71192 0.71474 0.72677 0.72716 0.72843 Beta virt. eigenvalues -- 0.74113 0.75237 0.75407 0.76009 0.76674 Beta virt. eigenvalues -- 0.77081 0.78051 0.78408 0.79053 0.79301 Beta virt. eigenvalues -- 0.80513 0.80697 0.81282 0.81837 0.82188 Beta virt. eigenvalues -- 0.82870 0.83372 0.84126 0.84553 0.84776 Beta virt. eigenvalues -- 0.85691 0.85862 0.87033 0.87333 0.88447 Beta virt. eigenvalues -- 0.88929 0.89289 0.89459 0.90306 0.90509 Beta virt. eigenvalues -- 0.91017 0.91738 0.92001 0.92658 0.93313 Beta virt. eigenvalues -- 0.93904 0.94532 0.94673 0.95156 0.96026 Beta virt. eigenvalues -- 0.96666 0.97630 0.98769 0.98981 0.99705 Beta virt. eigenvalues -- 1.00324 1.01539 1.01589 1.02438 1.03001 Beta virt. eigenvalues -- 1.03347 1.04431 1.04829 1.05984 1.06361 Beta virt. eigenvalues -- 1.06670 1.06953 1.07809 1.08496 1.08676 Beta virt. eigenvalues -- 1.09524 1.09725 1.10663 1.10851 1.11579 Beta virt. eigenvalues -- 1.12644 1.12965 1.13206 1.13483 1.15161 Beta virt. eigenvalues -- 1.15585 1.16306 1.16986 1.17388 1.18120 Beta virt. eigenvalues -- 1.18977 1.19783 1.20601 1.21111 1.22062 Beta virt. eigenvalues -- 1.22898 1.23426 1.24023 1.24270 1.25471 Beta virt. eigenvalues -- 1.26481 1.27066 1.27865 1.29005 1.29535 Beta virt. eigenvalues -- 1.29853 1.30762 1.31284 1.32413 1.33478 Beta virt. eigenvalues -- 1.33746 1.35302 1.36064 1.36485 1.38047 Beta virt. eigenvalues -- 1.38784 1.38922 1.40335 1.40585 1.40743 Beta virt. eigenvalues -- 1.41809 1.42352 1.42541 1.43122 1.43617 Beta virt. eigenvalues -- 1.44357 1.45878 1.46345 1.46824 1.47694 Beta virt. eigenvalues -- 1.48659 1.49040 1.49998 1.50887 1.51326 Beta virt. eigenvalues -- 1.52508 1.53373 1.53998 1.54267 1.55582 Beta virt. eigenvalues -- 1.56506 1.56990 1.57735 1.58228 1.58504 Beta virt. eigenvalues -- 1.59135 1.60101 1.60284 1.60797 1.61364 Beta virt. eigenvalues -- 1.62897 1.63284 1.63778 1.64007 1.64719 Beta virt. eigenvalues -- 1.65380 1.65919 1.66465 1.66704 1.67182 Beta virt. eigenvalues -- 1.68325 1.69438 1.69893 1.70604 1.71117 Beta virt. eigenvalues -- 1.71566 1.72438 1.72939 1.73354 1.73760 Beta virt. eigenvalues -- 1.74697 1.76327 1.76981 1.78273 1.78638 Beta virt. eigenvalues -- 1.79212 1.80175 1.80687 1.81376 1.82545 Beta virt. eigenvalues -- 1.83169 1.83432 1.84407 1.85013 1.86308 Beta virt. eigenvalues -- 1.86515 1.88869 1.89986 1.90316 1.90918 Beta virt. eigenvalues -- 1.91689 1.92581 1.94120 1.94681 1.95233 Beta virt. eigenvalues -- 1.97162 1.97945 1.98405 1.99571 2.00105 Beta virt. eigenvalues -- 2.00261 2.01525 2.02292 2.03341 2.03885 Beta virt. eigenvalues -- 2.04306 2.05422 2.06221 2.06696 2.08487 Beta virt. eigenvalues -- 2.08974 2.09237 2.10282 2.11658 2.12382 Beta virt. eigenvalues -- 2.13454 2.14294 2.14527 2.16098 2.16929 Beta virt. eigenvalues -- 2.17770 2.18752 2.18994 2.19794 2.21039 Beta virt. eigenvalues -- 2.21144 2.22404 2.23418 2.24713 2.26538 Beta virt. eigenvalues -- 2.27525 2.28189 2.29382 2.30891 2.31533 Beta virt. eigenvalues -- 2.32986 2.34199 2.34510 2.35325 2.36471 Beta virt. eigenvalues -- 2.37137 2.38345 2.38996 2.40857 2.41515 Beta virt. eigenvalues -- 2.42697 2.44124 2.45720 2.47257 2.48049 Beta virt. eigenvalues -- 2.50188 2.52143 2.54681 2.55216 2.59170 Beta virt. eigenvalues -- 2.61169 2.61398 2.63461 2.64043 2.66063 Beta virt. eigenvalues -- 2.68542 2.69613 2.71350 2.72048 2.73485 Beta virt. eigenvalues -- 2.74967 2.78670 2.78892 2.79523 2.83845 Beta virt. eigenvalues -- 2.85697 2.87551 2.88797 2.90640 2.93505 Beta virt. eigenvalues -- 2.96531 2.99272 3.01799 3.02770 3.03393 Beta virt. eigenvalues -- 3.04243 3.07867 3.08137 3.10676 3.15705 Beta virt. eigenvalues -- 3.18500 3.20587 3.21303 3.23821 3.25894 Beta virt. eigenvalues -- 3.28591 3.29248 3.30018 3.31422 3.33067 Beta virt. eigenvalues -- 3.34821 3.35341 3.36060 3.37467 3.37652 Beta virt. eigenvalues -- 3.38944 3.40972 3.42374 3.44281 3.45929 Beta virt. eigenvalues -- 3.47598 3.48836 3.50141 3.50860 3.50915 Beta virt. eigenvalues -- 3.52705 3.53073 3.53947 3.55014 3.56160 Beta virt. eigenvalues -- 3.57136 3.58716 3.59332 3.60380 3.61136 Beta virt. eigenvalues -- 3.61955 3.63619 3.65390 3.65835 3.66406 Beta virt. eigenvalues -- 3.68278 3.69891 3.70208 3.71805 3.72409 Beta virt. eigenvalues -- 3.74105 3.74297 3.75674 3.75853 3.76636 Beta virt. eigenvalues -- 3.78620 3.79034 3.79487 3.81786 3.82642 Beta virt. eigenvalues -- 3.83834 3.84293 3.85431 3.86513 3.87716 Beta virt. eigenvalues -- 3.88769 3.89632 3.90177 3.90371 3.92649 Beta virt. eigenvalues -- 3.92842 3.95758 3.96559 3.97071 3.99001 Beta virt. eigenvalues -- 3.99557 4.00900 4.02299 4.04267 4.04560 Beta virt. eigenvalues -- 4.05762 4.06867 4.07223 4.09386 4.10936 Beta virt. eigenvalues -- 4.11661 4.14222 4.14668 4.15128 4.16159 Beta virt. eigenvalues -- 4.16941 4.18034 4.20380 4.22180 4.23259 Beta virt. eigenvalues -- 4.24556 4.24774 4.25999 4.26196 4.29838 Beta virt. eigenvalues -- 4.33598 4.34004 4.35127 4.37610 4.38538 Beta virt. eigenvalues -- 4.39464 4.41641 4.42845 4.44383 4.44705 Beta virt. eigenvalues -- 4.45651 4.46987 4.48103 4.49679 4.51026 Beta virt. eigenvalues -- 4.51737 4.52029 4.55970 4.56276 4.57745 Beta virt. eigenvalues -- 4.58638 4.59727 4.61291 4.63325 4.64075 Beta virt. eigenvalues -- 4.64822 4.65279 4.66523 4.67553 4.68904 Beta virt. eigenvalues -- 4.70171 4.71563 4.72502 4.74353 4.76012 Beta virt. eigenvalues -- 4.78497 4.79043 4.81907 4.82532 4.85187 Beta virt. eigenvalues -- 4.85908 4.86958 4.87298 4.89213 4.91119 Beta virt. eigenvalues -- 4.92142 4.93845 4.95531 4.96579 4.97648 Beta virt. eigenvalues -- 4.99362 5.00643 5.03153 5.04604 5.05245 Beta virt. eigenvalues -- 5.07456 5.08042 5.10365 5.12344 5.13370 Beta virt. eigenvalues -- 5.13614 5.14195 5.14990 5.17935 5.18292 Beta virt. eigenvalues -- 5.21697 5.22371 5.25018 5.27325 5.27559 Beta virt. eigenvalues -- 5.28979 5.30477 5.31106 5.32993 5.33581 Beta virt. eigenvalues -- 5.34261 5.38237 5.39717 5.41040 5.42703 Beta virt. eigenvalues -- 5.43016 5.43791 5.44279 5.47127 5.49972 Beta virt. eigenvalues -- 5.50501 5.52320 5.55426 5.59152 5.59670 Beta virt. eigenvalues -- 5.61253 5.61739 5.65564 5.66521 5.72586 Beta virt. eigenvalues -- 5.75872 5.79366 5.81592 5.83878 5.85874 Beta virt. eigenvalues -- 5.87108 5.89090 5.90426 5.92334 5.94380 Beta virt. eigenvalues -- 5.94975 5.97366 5.98464 6.00093 6.05069 Beta virt. eigenvalues -- 6.07953 6.09151 6.13518 6.21424 6.22070 Beta virt. eigenvalues -- 6.22611 6.24260 6.30322 6.36695 6.40416 Beta virt. eigenvalues -- 6.45234 6.46254 6.46880 6.57224 6.59271 Beta virt. eigenvalues -- 6.59548 6.60860 6.63216 6.65406 6.66828 Beta virt. eigenvalues -- 6.67501 6.67809 6.71148 6.76498 6.77753 Beta virt. eigenvalues -- 6.78028 6.81116 6.86453 6.93877 6.94870 Beta virt. eigenvalues -- 7.03192 7.03735 7.13770 7.14668 7.15492 Beta virt. eigenvalues -- 7.20420 7.23539 7.25463 7.30962 7.33465 Beta virt. eigenvalues -- 7.44738 7.52637 7.62806 7.75462 7.91491 Beta virt. eigenvalues -- 7.93460 8.23995 8.28653 12.98549 14.25909 Beta virt. eigenvalues -- 16.29548 17.17662 17.34163 17.49612 17.87652 Beta virt. eigenvalues -- 18.17856 19.30387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388027 0.450484 0.002562 -0.003141 -0.058961 -0.031982 2 C 0.450484 6.585269 0.359078 0.467559 -0.499654 -0.061700 3 H 0.002562 0.359078 0.369823 -0.010555 -0.059155 0.006100 4 H -0.003141 0.467559 -0.010555 0.435748 -0.082803 0.001180 5 C -0.058961 -0.499654 -0.059155 -0.082803 5.794834 -0.016338 6 C -0.031982 -0.061700 0.006100 0.001180 -0.016338 6.055879 7 H -0.021753 -0.051769 0.002251 -0.003237 -0.124710 0.419913 8 H 0.000434 0.025768 0.005827 -0.000913 -0.169264 0.392225 9 C 0.006771 -0.013955 -0.013332 -0.000144 0.089184 -0.026519 10 H 0.001862 0.009553 -0.004317 -0.002145 0.026085 -0.009875 11 H -0.003028 -0.015712 -0.023573 0.006743 0.003029 -0.003815 12 C 0.003114 -0.013022 0.002164 -0.001137 0.009845 -0.065714 13 H 0.000054 -0.009693 -0.002170 -0.000293 -0.003465 -0.026955 14 H 0.000692 0.009676 0.001566 0.000217 0.004683 -0.020241 15 C 0.013386 0.009725 -0.026754 -0.010619 -0.163455 -0.050539 16 H -0.002221 -0.016214 0.009877 -0.001242 0.010613 -0.021843 17 H 0.002096 0.010169 -0.003901 0.002082 -0.087023 -0.016867 18 H 0.000302 -0.021349 -0.002211 -0.019045 -0.049485 0.003424 19 O 0.022758 0.043344 0.008859 0.021527 -0.651357 0.114747 20 H -0.006691 -0.042840 -0.000827 -0.003493 0.041504 -0.001500 21 O -0.000106 0.001751 0.000657 -0.000027 -0.004731 -0.008270 22 O -0.000035 -0.000024 0.000053 0.000003 0.000725 0.008912 7 8 9 10 11 12 1 H -0.021753 0.000434 0.006771 0.001862 -0.003028 0.003114 2 C -0.051769 0.025768 -0.013955 0.009553 -0.015712 -0.013022 3 H 0.002251 0.005827 -0.013332 -0.004317 -0.023573 0.002164 4 H -0.003237 -0.000913 -0.000144 -0.002145 0.006743 -0.001137 5 C -0.124710 -0.169264 0.089184 0.026085 0.003029 0.009845 6 C 0.419913 0.392225 -0.026519 -0.009875 -0.003815 -0.065714 7 H 0.526764 0.062320 -0.047044 0.001550 -0.002184 -0.062204 8 H 0.062320 0.548740 -0.035500 -0.009061 0.005811 -0.069319 9 C -0.047044 -0.035500 5.814820 0.412333 0.402259 -0.219055 10 H 0.001550 -0.009061 0.412333 0.586056 -0.041684 -0.093383 11 H -0.002184 0.005811 0.402259 -0.041684 0.578132 -0.093348 12 C -0.062204 -0.069319 -0.219055 -0.093383 -0.093348 6.305926 13 H -0.017439 -0.004859 -0.029069 -0.077518 0.050684 0.356162 14 H -0.002123 -0.017853 -0.026824 0.049507 -0.078573 0.354042 15 C 0.000737 -0.047568 -0.022725 -0.035800 0.012914 0.002103 16 H 0.004926 0.007332 -0.008573 -0.024056 -0.002561 0.003939 17 H -0.004106 -0.027840 0.005259 -0.000300 0.001789 0.005888 18 H 0.000171 -0.003813 -0.003239 0.006605 -0.002639 -0.000824 19 O 0.032740 0.057406 -0.011763 -0.003067 0.000245 -0.008280 20 H 0.013596 -0.019724 -0.000200 0.001149 0.000477 0.000747 21 O 0.003994 0.004345 -0.099047 -0.011164 -0.011823 0.086283 22 O 0.001880 0.002085 -0.021934 -0.001544 -0.000295 -0.123575 13 14 15 16 17 18 1 H 0.000054 0.000692 0.013386 -0.002221 0.002096 0.000302 2 C -0.009693 0.009676 0.009725 -0.016214 0.010169 -0.021349 3 H -0.002170 0.001566 -0.026754 0.009877 -0.003901 -0.002211 4 H -0.000293 0.000217 -0.010619 -0.001242 0.002082 -0.019045 5 C -0.003465 0.004683 -0.163455 0.010613 -0.087023 -0.049485 6 C -0.026955 -0.020241 -0.050539 -0.021843 -0.016867 0.003424 7 H -0.017439 -0.002123 0.000737 0.004926 -0.004106 0.000171 8 H -0.004859 -0.017853 -0.047568 0.007332 -0.027840 -0.003813 9 C -0.029069 -0.026824 -0.022725 -0.008573 0.005259 -0.003239 10 H -0.077518 0.049507 -0.035800 -0.024056 -0.000300 0.006605 11 H 0.050684 -0.078573 0.012914 -0.002561 0.001789 -0.002639 12 C 0.356162 0.354042 0.002103 0.003939 0.005888 -0.000824 13 H 0.729303 -0.266571 0.015186 0.002149 0.001114 0.000317 14 H -0.266571 0.733752 -0.009219 -0.002280 0.000328 -0.000275 15 C 0.015186 -0.009219 6.431910 0.344721 0.430667 0.454691 16 H 0.002149 -0.002280 0.344721 0.380422 -0.000655 -0.027190 17 H 0.001114 0.000328 0.430667 -0.000655 0.377702 -0.002022 18 H 0.000317 -0.000275 0.454691 -0.027190 -0.002022 0.455460 19 O -0.000507 -0.001355 0.021917 -0.001975 0.012964 0.001900 20 H -0.000035 0.000008 0.019240 -0.002222 0.008711 0.011941 21 O 0.015031 0.014825 0.001000 0.000376 -0.000256 -0.000046 22 O 0.036430 0.032069 -0.000108 0.000083 -0.000059 -0.000004 19 20 21 22 1 H 0.022758 -0.006691 -0.000106 -0.000035 2 C 0.043344 -0.042840 0.001751 -0.000024 3 H 0.008859 -0.000827 0.000657 0.000053 4 H 0.021527 -0.003493 -0.000027 0.000003 5 C -0.651357 0.041504 -0.004731 0.000725 6 C 0.114747 -0.001500 -0.008270 0.008912 7 H 0.032740 0.013596 0.003994 0.001880 8 H 0.057406 -0.019724 0.004345 0.002085 9 C -0.011763 -0.000200 -0.099047 -0.021934 10 H -0.003067 0.001149 -0.011164 -0.001544 11 H 0.000245 0.000477 -0.011823 -0.000295 12 C -0.008280 0.000747 0.086283 -0.123575 13 H -0.000507 -0.000035 0.015031 0.036430 14 H -0.001355 0.000008 0.014825 0.032069 15 C 0.021917 0.019240 0.001000 -0.000108 16 H -0.001975 -0.002222 0.000376 0.000083 17 H 0.012964 0.008711 -0.000256 -0.000059 18 H 0.001900 0.011941 -0.000046 -0.000004 19 O 9.091806 0.153615 0.000314 0.000031 20 H 0.153615 0.673500 -0.000015 -0.000018 21 O 0.000314 -0.000015 8.393131 -0.223294 22 O 0.000031 -0.000018 -0.223294 8.669551 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002114 -0.000726 0.001664 -0.003359 -0.000940 0.001952 2 C -0.000726 -0.001874 -0.001078 0.001824 -0.000224 -0.000700 3 H 0.001664 -0.001078 0.003034 -0.003109 -0.001266 0.002004 4 H -0.003359 0.001824 -0.003109 0.008110 -0.000250 -0.001904 5 C -0.000940 -0.000224 -0.001266 -0.000250 0.004605 -0.007871 6 C 0.001952 -0.000700 0.002004 -0.001904 -0.007871 0.017381 7 H 0.000610 -0.000028 0.000865 0.000063 -0.005386 0.003040 8 H -0.000058 0.000272 -0.000014 -0.000124 0.000837 0.001305 9 C -0.001279 0.000320 -0.001875 0.001221 0.006516 -0.015101 10 H -0.000120 -0.002535 -0.000927 0.000281 -0.002142 0.002177 11 H 0.000551 0.003463 0.001711 -0.000533 -0.002127 0.003093 12 C -0.000481 -0.001079 -0.001015 0.000101 0.005311 -0.003468 13 H -0.000059 0.000659 0.000106 0.000072 0.000474 -0.001179 14 H 0.000091 -0.000995 -0.000164 -0.000091 0.000354 -0.001716 15 C -0.000051 0.003066 0.000571 -0.001318 0.004688 -0.000683 16 H -0.000436 0.000013 -0.001452 0.001064 0.000355 0.001958 17 H -0.000134 -0.000224 -0.000346 0.000396 -0.000377 0.001130 18 H 0.000495 -0.000623 0.001055 -0.002163 -0.003038 -0.001514 19 O 0.000285 0.000810 0.000344 -0.000680 -0.000096 0.000829 20 H -0.000171 -0.000426 -0.000169 0.000359 -0.000056 -0.000111 21 O 0.000056 0.000124 0.000072 -0.000013 0.000085 -0.001568 22 O -0.000006 -0.000099 -0.000026 -0.000003 -0.000070 0.001066 7 8 9 10 11 12 1 H 0.000610 -0.000058 -0.001279 -0.000120 0.000551 -0.000481 2 C -0.000028 0.000272 0.000320 -0.002535 0.003463 -0.001079 3 H 0.000865 -0.000014 -0.001875 -0.000927 0.001711 -0.001015 4 H 0.000063 -0.000124 0.001221 0.000281 -0.000533 0.000101 5 C -0.005386 0.000837 0.006516 -0.002142 -0.002127 0.005311 6 C 0.003040 0.001305 -0.015101 0.002177 0.003093 -0.003468 7 H 0.007629 -0.005897 -0.000528 -0.004867 0.006020 -0.000150 8 H -0.005897 0.005035 -0.000479 0.005114 -0.005000 0.001444 9 C -0.000528 -0.000479 0.049758 -0.001039 -0.001536 -0.018823 10 H -0.004867 0.005114 -0.001039 -0.006210 0.006596 -0.006395 11 H 0.006020 -0.005000 -0.001536 0.006596 -0.005606 -0.006195 12 C -0.000150 0.001444 -0.018823 -0.006395 -0.006195 0.005641 13 H 0.003718 -0.005449 -0.011505 0.006324 -0.003942 0.008144 14 H -0.005986 0.003498 -0.012761 -0.004064 0.005573 0.009111 15 C 0.000902 -0.001195 0.000389 0.003522 -0.003037 -0.000062 16 H -0.000321 0.000880 -0.002747 0.002103 -0.001429 -0.000952 17 H -0.000127 0.000323 -0.000950 0.000366 -0.000095 -0.000294 18 H 0.000064 0.000124 0.001320 -0.000626 0.000350 -0.000061 19 O 0.001100 -0.000825 -0.000158 0.000007 -0.000051 -0.000075 20 H -0.000594 0.000563 -0.000122 0.000081 -0.000041 0.000010 21 O 0.000171 0.000018 0.024217 0.002645 0.003147 -0.014849 22 O -0.000101 -0.000082 -0.011033 0.000545 0.000229 0.000486 13 14 15 16 17 18 1 H -0.000059 0.000091 -0.000051 -0.000436 -0.000134 0.000495 2 C 0.000659 -0.000995 0.003066 0.000013 -0.000224 -0.000623 3 H 0.000106 -0.000164 0.000571 -0.001452 -0.000346 0.001055 4 H 0.000072 -0.000091 -0.001318 0.001064 0.000396 -0.002163 5 C 0.000474 0.000354 0.004688 0.000355 -0.000377 -0.003038 6 C -0.001179 -0.001716 -0.000683 0.001958 0.001130 -0.001514 7 H 0.003718 -0.005986 0.000902 -0.000321 -0.000127 0.000064 8 H -0.005449 0.003498 -0.001195 0.000880 0.000323 0.000124 9 C -0.011505 -0.012761 0.000389 -0.002747 -0.000950 0.001320 10 H 0.006324 -0.004064 0.003522 0.002103 0.000366 -0.000626 11 H -0.003942 0.005573 -0.003037 -0.001429 -0.000095 0.000350 12 C 0.008144 0.009111 -0.000062 -0.000952 -0.000294 -0.000061 13 H 0.033330 -0.016603 -0.001044 -0.000109 0.000110 -0.000126 14 H -0.016603 0.036571 0.000821 0.000120 -0.000045 0.000072 15 C -0.001044 0.000821 -0.005337 -0.002214 -0.000479 0.002323 16 H -0.000109 0.000120 -0.002214 0.006213 0.002435 -0.005324 17 H 0.000110 -0.000045 -0.000479 0.002435 0.001944 -0.003723 18 H -0.000126 0.000072 0.002323 -0.005324 -0.003723 0.011094 19 O -0.000084 0.000047 -0.001315 -0.000572 -0.000322 0.001100 20 H 0.000045 -0.000018 0.000521 0.000345 0.000367 -0.000836 21 O -0.011960 -0.012755 -0.000002 0.000095 0.000058 -0.000015 22 O 0.008370 0.008602 -0.000104 -0.000040 -0.000008 -0.000003 19 20 21 22 1 H 0.000285 -0.000171 0.000056 -0.000006 2 C 0.000810 -0.000426 0.000124 -0.000099 3 H 0.000344 -0.000169 0.000072 -0.000026 4 H -0.000680 0.000359 -0.000013 -0.000003 5 C -0.000096 -0.000056 0.000085 -0.000070 6 C 0.000829 -0.000111 -0.001568 0.001066 7 H 0.001100 -0.000594 0.000171 -0.000101 8 H -0.000825 0.000563 0.000018 -0.000082 9 C -0.000158 -0.000122 0.024217 -0.011033 10 H 0.000007 0.000081 0.002645 0.000545 11 H -0.000051 -0.000041 0.003147 0.000229 12 C -0.000075 0.000010 -0.014849 0.000486 13 H -0.000084 0.000045 -0.011960 0.008370 14 H 0.000047 -0.000018 -0.012755 0.008602 15 C -0.001315 0.000521 -0.000002 -0.000104 16 H -0.000572 0.000345 0.000095 -0.000040 17 H -0.000322 0.000367 0.000058 -0.000008 18 H 0.001100 -0.000836 -0.000015 -0.000003 19 O -0.000251 -0.000186 -0.000019 0.000000 20 H -0.000186 0.000447 0.000005 -0.000003 21 O -0.000019 0.000005 0.443059 -0.155054 22 O 0.000000 -0.000003 -0.155054 0.869065 Mulliken charges and spin densities: 1 2 1 H 0.235377 -0.000003 2 C -1.226442 -0.000057 3 H 0.377980 -0.000015 4 H 0.203734 -0.000056 5 C 1.989901 -0.000617 6 C -0.640224 0.000120 7 H 0.265727 0.000197 8 H 0.293421 0.000291 9 C -0.151702 0.003806 10 H 0.219212 0.000836 11 H 0.217154 0.001141 12 C -0.380352 -0.023650 13 H 0.232145 0.009293 14 H 0.223949 0.009663 15 C -1.391411 -0.000036 16 H 0.346593 -0.000013 17 H 0.284258 0.000004 18 H 0.197331 -0.000054 19 O -0.905867 -0.000113 20 H 0.153077 0.000008 21 O -0.162929 0.277520 22 O -0.380933 0.721734 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.409351 -0.000130 5 C 1.989901 -0.000617 6 C -0.081075 0.000608 9 C 0.284664 0.005783 12 C 0.075742 -0.004694 15 C -0.563229 -0.000100 19 O -0.752790 -0.000105 21 O -0.162929 0.277520 22 O -0.380933 0.721734 Electronic spatial extent (au): = 2033.5029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0994 Y= 0.5709 Z= 0.9814 Tot= 2.3867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6145 YY= -54.3483 ZZ= -54.5063 XY= -3.1585 XZ= 4.1775 YZ= 2.4834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4581 YY= 7.8081 ZZ= 7.6501 XY= -3.1585 XZ= 4.1775 YZ= 2.4834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.8238 YYY= 8.1405 ZZZ= -1.8342 XYY= 0.5760 XXY= 1.3809 XXZ= 9.5978 XZZ= -8.1555 YZZ= 2.3899 YYZ= 4.2719 XYZ= 5.8822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2418.0079 YYYY= -242.0321 ZZZZ= -249.7304 XXXY= -21.9531 XXXZ= 35.1935 YYYX= 32.3712 YYYZ= 7.1724 ZZZX= -3.0213 ZZZY= -0.2072 XXYY= -369.5198 XXZZ= -369.1249 YYZZ= -82.7069 XXYZ= 21.7865 YYXZ= 9.9659 ZZXY= 4.9832 N-N= 4.711022818887D+02 E-N=-2.021871672956D+03 KE= 4.590176030087D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00392 -0.00140 -0.00131 2 C(13) 0.00001 0.00714 0.00255 0.00238 3 H(1) 0.00000 -0.00042 -0.00015 -0.00014 4 H(1) 0.00000 -0.00734 -0.00262 -0.00245 5 C(13) -0.00021 -0.23893 -0.08526 -0.07970 6 C(13) -0.00072 -0.81229 -0.28985 -0.27095 7 H(1) 0.00008 0.37282 0.13303 0.12436 8 H(1) 0.00008 0.37104 0.13240 0.12377 9 C(13) -0.00103 -1.16016 -0.41397 -0.38699 10 H(1) -0.00007 -0.32947 -0.11756 -0.10990 11 H(1) -0.00007 -0.33412 -0.11922 -0.11145 12 C(13) -0.01029 -11.56359 -4.12618 -3.85720 13 H(1) 0.00452 20.22493 7.21676 6.74631 14 H(1) 0.00467 20.87881 7.45008 6.96442 15 C(13) 0.00001 0.00607 0.00217 0.00202 16 H(1) 0.00000 -0.00105 -0.00037 -0.00035 17 H(1) 0.00000 -0.00375 -0.00134 -0.00125 18 H(1) 0.00000 -0.00716 -0.00255 -0.00239 19 O(17) -0.00002 0.01428 0.00509 0.00476 20 H(1) 0.00000 0.00536 0.00191 0.00179 21 O(17) 0.03911 -23.71118 -8.46074 -7.90920 22 O(17) 0.03794 -22.99871 -8.20651 -7.67154 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001009 -0.000606 -0.000403 2 Atom 0.001154 -0.000587 -0.000567 3 Atom 0.001311 -0.000591 -0.000720 4 Atom 0.000727 -0.000362 -0.000364 5 Atom 0.001331 -0.000716 -0.000615 6 Atom 0.002206 -0.001496 -0.000710 7 Atom 0.002313 -0.001089 -0.001224 8 Atom 0.002339 -0.000920 -0.001419 9 Atom 0.008101 -0.004964 -0.003137 10 Atom 0.007085 -0.004007 -0.003078 11 Atom 0.006994 -0.003520 -0.003474 12 Atom 0.013389 -0.001670 -0.011719 13 Atom 0.006224 0.002417 -0.008641 14 Atom 0.006045 -0.001738 -0.004307 15 Atom 0.001156 -0.000619 -0.000537 16 Atom 0.001314 -0.000695 -0.000619 17 Atom 0.001005 -0.000601 -0.000404 18 Atom 0.000728 -0.000381 -0.000347 19 Atom 0.000354 -0.000161 -0.000194 20 Atom 0.000788 -0.000349 -0.000439 21 Atom -0.795989 -0.719788 1.515777 22 Atom -1.539441 -1.362408 2.901849 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000125 -0.000589 0.000037 2 Atom -0.000259 -0.000335 0.000053 3 Atom -0.000693 -0.000401 0.000125 4 Atom -0.000193 -0.000170 0.000028 5 Atom 0.000317 -0.000064 0.000019 6 Atom 0.000180 -0.000073 0.000128 7 Atom 0.001126 -0.000925 -0.000285 8 Atom 0.001406 0.000454 0.000161 9 Atom 0.000931 -0.000325 0.000386 10 Atom -0.001814 0.003528 -0.000482 11 Atom -0.002947 -0.002604 0.000664 12 Atom 0.010278 -0.002104 -0.002176 13 Atom 0.011915 0.004813 0.003592 14 Atom 0.009042 -0.009035 -0.006427 15 Atom -0.000121 0.000402 -0.000030 16 Atom -0.000500 0.000628 -0.000136 17 Atom 0.000095 0.000588 0.000040 18 Atom -0.000121 0.000225 -0.000021 19 Atom 0.000201 -0.000065 -0.000027 20 Atom 0.000337 0.000062 -0.000001 21 Atom 0.050982 0.014785 0.427679 22 Atom 0.018873 0.042374 0.813179 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.333 -0.119 -0.111 0.2971 0.6683 0.6820 1 H(1) Bbb -0.0006 -0.325 -0.116 -0.108 -0.1787 0.7405 -0.6478 Bcc 0.0012 0.657 0.235 0.219 0.9380 -0.0706 -0.3394 Baa -0.0006 -0.085 -0.030 -0.028 0.0817 -0.5289 0.8447 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 0.2169 0.8367 0.5029 Bcc 0.0013 0.168 0.060 0.056 0.9728 -0.1421 -0.1831 Baa -0.0008 -0.437 -0.156 -0.146 0.3384 0.9168 0.2121 3 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 0.0979 -0.2584 0.9611 Bcc 0.0016 0.861 0.307 0.287 0.9359 -0.3044 -0.1772 Baa -0.0004 -0.211 -0.075 -0.070 0.2014 0.9449 0.2580 4 H(1) Bbb -0.0004 -0.208 -0.074 -0.069 0.0965 -0.2812 0.9548 Bcc 0.0008 0.419 0.150 0.140 0.9747 -0.1674 -0.1478 Baa -0.0008 -0.103 -0.037 -0.034 -0.1524 0.9717 -0.1804 5 C(13) Bbb -0.0006 -0.082 -0.029 -0.027 0.0027 0.1829 0.9831 Bcc 0.0014 0.185 0.066 0.062 0.9883 0.1494 -0.0305 Baa -0.0015 -0.205 -0.073 -0.068 -0.0508 0.9859 -0.1597 6 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 0.0149 0.1606 0.9869 Bcc 0.0022 0.297 0.106 0.099 0.9986 0.0477 -0.0229 Baa -0.0015 -0.776 -0.277 -0.259 0.1408 0.3031 0.9425 7 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.3342 0.9106 -0.2430 Bcc 0.0029 1.537 0.548 0.513 0.9319 0.2808 -0.2295 Baa -0.0015 -0.786 -0.281 -0.262 -0.1763 0.1648 0.9704 8 H(1) Bbb -0.0014 -0.769 -0.274 -0.257 -0.3177 0.9236 -0.2146 Bcc 0.0029 1.555 0.555 0.519 0.9317 0.3461 0.1105 Baa -0.0051 -0.686 -0.245 -0.229 -0.0738 0.9764 -0.2028 9 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 0.0115 0.2042 0.9789 Bcc 0.0082 1.097 0.391 0.366 0.9972 0.0699 -0.0263 Baa -0.0043 -2.312 -0.825 -0.771 0.2662 0.8705 -0.4140 10 H(1) Bbb -0.0041 -2.208 -0.788 -0.737 -0.1949 0.4692 0.8613 Bcc 0.0085 4.520 1.613 1.508 0.9440 -0.1486 0.2946 Baa -0.0043 -2.289 -0.817 -0.764 0.2678 0.9607 0.0731 11 H(1) Bbb -0.0041 -2.178 -0.777 -0.727 0.1945 -0.1282 0.9725 Bcc 0.0084 4.467 1.594 1.490 0.9436 -0.2462 -0.2212 Baa -0.0122 -1.633 -0.583 -0.545 -0.0017 0.2045 0.9789 12 C(13) Bbb -0.0067 -0.899 -0.321 -0.300 -0.4629 0.8675 -0.1820 Bcc 0.0189 2.532 0.903 0.845 0.8864 0.4534 -0.0932 Baa -0.0101 -5.370 -1.916 -1.791 -0.2711 -0.0182 0.9624 13 H(1) Bbb -0.0077 -4.099 -1.463 -1.367 -0.6106 0.7762 -0.1573 Bcc 0.0177 9.469 3.379 3.159 0.7441 0.6302 0.2215 Baa -0.0100 -5.318 -1.898 -1.774 0.2863 0.3743 0.8820 14 H(1) Bbb -0.0076 -4.074 -1.454 -1.359 -0.6070 0.7831 -0.1353 Bcc 0.0176 9.392 3.351 3.133 0.7414 0.4966 -0.4514 Baa -0.0006 -0.085 -0.030 -0.028 -0.0998 0.7387 0.6666 15 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2065 -0.6707 0.7124 Bcc 0.0013 0.168 0.060 0.056 0.9734 -0.0665 0.2194 Baa -0.0008 -0.437 -0.156 -0.146 0.3377 0.7803 -0.5264 16 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 -0.1005 0.5860 0.8041 Bcc 0.0016 0.862 0.308 0.288 0.9359 -0.2186 0.2763 Baa -0.0006 -0.330 -0.118 -0.110 -0.2974 -0.3672 0.8813 17 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.1745 0.9284 0.3279 Bcc 0.0012 0.653 0.233 0.218 0.9387 0.0563 0.3402 Baa -0.0004 -0.211 -0.075 -0.070 0.2036 0.7747 -0.5987 18 H(1) Bbb -0.0004 -0.208 -0.074 -0.069 -0.0886 0.6235 0.7768 Bcc 0.0008 0.419 0.150 0.140 0.9750 -0.1051 0.1956 Baa -0.0002 0.017 0.006 0.006 -0.3051 0.9388 0.1596 19 O(17) Bbb -0.0002 0.015 0.005 0.005 0.1562 -0.1160 0.9809 Bcc 0.0004 -0.031 -0.011 -0.010 0.9394 0.3242 -0.1112 Baa -0.0005 -0.245 -0.087 -0.082 -0.2147 0.6624 0.7177 20 H(1) Bbb -0.0004 -0.226 -0.081 -0.075 -0.1591 0.7013 -0.6949 Bcc 0.0009 0.471 0.168 0.157 0.9636 0.2634 0.0452 Baa -0.8450 61.142 21.817 20.395 -0.6974 0.7060 -0.1235 21 O(17) Bbb -0.7501 54.274 19.366 18.104 0.7166 0.6845 -0.1339 Bcc 1.5950 -115.416 -41.183 -38.499 0.0100 0.1819 0.9833 Baa -1.5437 111.698 39.856 37.258 0.9449 -0.3234 0.0502 22 O(17) Bbb -1.5084 109.150 38.948 36.409 0.3271 0.9287 -0.1744 Bcc 3.0521 -220.848 -78.804 -73.667 0.0098 0.1812 0.9834 --------------------------------------------------------------------------------- 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 1 -0.000129294 0.000834994 0.003011624 2 6 0.000614416 -0.001205729 0.001370125 3 1 -0.001456564 -0.002489241 0.000107591 4 1 0.002893704 -0.001096506 0.000319128 5 6 -0.002615707 -0.003310475 -0.000801121 6 6 0.000026828 0.001042348 0.000331233 7 1 -0.000066436 0.001712931 0.002630709 8 1 -0.000306769 0.002539692 -0.001900990 9 6 -0.000677166 -0.000973069 -0.000287839 10 1 -0.000262828 -0.001615724 -0.002676992 11 1 -0.000189976 -0.002485455 0.001924172 12 6 0.004372454 0.003809188 0.000779284 13 1 -0.000910276 0.002221097 -0.001878987 14 1 -0.000892391 0.001322338 0.002592555 15 6 0.000615022 -0.000577226 -0.001375369 16 1 -0.001500539 -0.002300309 -0.001261597 17 1 -0.000188667 0.001716913 -0.002708296 18 1 0.002888055 -0.001064862 -0.000711892 19 8 0.006180693 0.000256702 0.007247295 20 1 0.000101957 0.006642605 -0.005708617 21 8 0.011007576 -0.012815913 -0.002234847 22 8 -0.019504093 0.007835700 0.001232832 ------------------------------------------------------------------- Cartesian Forces: Max 0.019504093 RMS 0.004042367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020999447 RMS 0.003158816 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00272 0.00293 0.00359 0.00491 Eigenvalues --- 0.00847 0.01116 0.03105 0.03722 0.03975 Eigenvalues --- 0.04671 0.04875 0.05346 0.05399 0.05421 Eigenvalues --- 0.05499 0.05595 0.05708 0.06040 0.06756 Eigenvalues --- 0.08061 0.08917 0.11337 0.11983 0.12623 Eigenvalues --- 0.13540 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16259 0.16666 Eigenvalues --- 0.21889 0.21974 0.21988 0.25000 0.27823 Eigenvalues --- 0.28753 0.28900 0.29356 0.30291 0.33631 Eigenvalues --- 0.33967 0.33996 0.34157 0.34177 0.34282 Eigenvalues --- 0.34298 0.34312 0.34321 0.34356 0.34379 Eigenvalues --- 0.34386 0.36481 0.39111 0.53930 0.61181 RFO step: Lambda=-2.76898462D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03055238 RMS(Int)= 0.00007991 Iteration 2 RMS(Cart)= 0.00010379 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06830 -0.00308 0.00000 -0.00890 -0.00890 2.05939 R2 2.06683 -0.00283 0.00000 -0.00817 -0.00817 2.05866 R3 2.06695 -0.00307 0.00000 -0.00887 -0.00887 2.05808 R4 2.89265 -0.00644 0.00000 -0.02172 -0.02172 2.87093 R5 2.92526 -0.00783 0.00000 -0.02786 -0.02786 2.89741 R6 2.90212 -0.00666 0.00000 -0.02282 -0.02282 2.87930 R7 2.72780 -0.00945 0.00000 -0.02400 -0.02400 2.70380 R8 2.07337 -0.00312 0.00000 -0.00909 -0.00909 2.06427 R9 2.07957 -0.00317 0.00000 -0.00934 -0.00934 2.07022 R10 2.90521 -0.00724 0.00000 -0.02492 -0.02492 2.88029 R11 2.07066 -0.00311 0.00000 -0.00902 -0.00902 2.06164 R12 2.07033 -0.00312 0.00000 -0.00907 -0.00907 2.06126 R13 2.87387 -0.00634 0.00000 -0.02073 -0.02073 2.85314 R14 2.06807 -0.00299 0.00000 -0.00864 -0.00864 2.05942 R15 2.06792 -0.00299 0.00000 -0.00863 -0.00863 2.05929 R16 2.76636 -0.00971 0.00000 -0.02642 -0.02642 2.73994 R17 2.06857 -0.00293 0.00000 -0.00848 -0.00848 2.06009 R18 2.07385 -0.00313 0.00000 -0.00914 -0.00914 2.06471 R19 2.06733 -0.00312 0.00000 -0.00900 -0.00900 2.05833 R20 1.82795 -0.00870 0.00000 -0.01606 -0.01606 1.81189 R21 2.50018 -0.02100 0.00000 -0.03417 -0.03417 2.46601 A1 1.89884 0.00049 0.00000 0.00204 0.00203 1.90087 A2 1.88647 0.00059 0.00000 0.00508 0.00508 1.89155 A3 1.92783 -0.00048 0.00000 -0.00273 -0.00274 1.92509 A4 1.88999 0.00046 0.00000 0.00240 0.00240 1.89238 A5 1.94556 -0.00064 0.00000 -0.00464 -0.00465 1.94091 A6 1.91379 -0.00036 0.00000 -0.00172 -0.00173 1.91207 A7 1.95593 -0.00036 0.00000 -0.00562 -0.00567 1.95026 A8 1.93793 0.00007 0.00000 -0.00259 -0.00265 1.93528 A9 1.82214 0.00039 0.00000 0.00801 0.00802 1.83017 A10 1.95709 -0.00036 0.00000 -0.00676 -0.00680 1.95029 A11 1.87786 0.00024 0.00000 0.00445 0.00448 1.88234 A12 1.90638 0.00008 0.00000 0.00418 0.00419 1.91057 A13 1.86851 0.00109 0.00000 0.00404 0.00402 1.87254 A14 1.88112 0.00090 0.00000 0.00233 0.00231 1.88343 A15 2.03334 -0.00331 0.00000 -0.01697 -0.01699 2.01635 A16 1.85759 -0.00028 0.00000 0.00633 0.00630 1.86389 A17 1.91530 0.00083 0.00000 0.00267 0.00266 1.91796 A18 1.90003 0.00099 0.00000 0.00353 0.00350 1.90353 A19 1.93234 0.00014 0.00000 -0.00140 -0.00139 1.93095 A20 1.92797 0.00019 0.00000 -0.00087 -0.00086 1.92710 A21 1.93605 -0.00135 0.00000 -0.00724 -0.00724 1.92881 A22 1.87099 -0.00005 0.00000 0.00375 0.00374 1.87474 A23 1.89715 0.00058 0.00000 0.00317 0.00315 1.90031 A24 1.89768 0.00055 0.00000 0.00310 0.00308 1.90077 A25 1.96773 -0.00034 0.00000 -0.00355 -0.00355 1.96418 A26 1.96677 -0.00034 0.00000 -0.00361 -0.00361 1.96316 A27 1.87684 -0.00066 0.00000 -0.00306 -0.00306 1.87378 A28 1.90770 0.00032 0.00000 0.00293 0.00291 1.91061 A29 1.86917 0.00055 0.00000 0.00405 0.00404 1.87321 A30 1.87020 0.00054 0.00000 0.00392 0.00391 1.87412 A31 1.95307 -0.00081 0.00000 -0.00543 -0.00544 1.94763 A32 1.93669 -0.00072 0.00000 -0.00433 -0.00434 1.93235 A33 1.91532 -0.00038 0.00000 -0.00201 -0.00202 1.91330 A34 1.88088 0.00075 0.00000 0.00399 0.00398 1.88486 A35 1.88778 0.00060 0.00000 0.00345 0.00344 1.89123 A36 1.88815 0.00066 0.00000 0.00496 0.00496 1.89311 A37 1.90104 -0.00181 0.00000 -0.01110 -0.01110 1.88995 A38 1.94932 -0.00382 0.00000 -0.01513 -0.01513 1.93420 D1 0.95068 0.00022 0.00000 0.00413 0.00413 0.95481 D2 -3.12884 -0.00048 0.00000 -0.01124 -0.01123 -3.14007 D3 -1.07663 -0.00012 0.00000 -0.00303 -0.00303 -1.07966 D4 -1.16258 0.00036 0.00000 0.00654 0.00653 -1.15605 D5 1.04108 -0.00034 0.00000 -0.00883 -0.00883 1.03225 D6 3.09329 0.00002 0.00000 -0.00063 -0.00062 3.09266 D7 3.02791 0.00043 0.00000 0.00763 0.00762 3.03553 D8 -1.05161 -0.00027 0.00000 -0.00774 -0.00774 -1.05935 D9 1.00059 0.00009 0.00000 0.00046 0.00047 1.00106 D10 -1.05415 0.00005 0.00000 0.00149 0.00151 -1.05265 D11 -3.04646 -0.00059 0.00000 -0.00892 -0.00890 -3.05536 D12 1.09631 -0.00029 0.00000 -0.00354 -0.00353 1.09278 D13 3.03582 0.00052 0.00000 0.01475 0.01474 3.05055 D14 1.04351 -0.00012 0.00000 0.00434 0.00433 1.04784 D15 -1.09690 0.00018 0.00000 0.00972 0.00970 -1.08720 D16 0.93918 0.00047 0.00000 0.01075 0.01075 0.94994 D17 -1.05312 -0.00017 0.00000 0.00035 0.00035 -1.05277 D18 3.08965 0.00013 0.00000 0.00572 0.00571 3.09537 D19 -1.05899 0.00041 0.00000 0.01071 0.01070 -1.04829 D20 3.12258 0.00051 0.00000 0.01231 0.01230 3.13488 D21 1.03679 0.00038 0.00000 0.01017 0.01017 1.04696 D22 1.14403 -0.00028 0.00000 -0.00404 -0.00403 1.14000 D23 -0.95759 -0.00019 0.00000 -0.00244 -0.00243 -0.96002 D24 -3.04337 -0.00031 0.00000 -0.00457 -0.00456 -3.04794 D25 -3.05920 -0.00015 0.00000 0.00004 0.00004 -3.05916 D26 1.12237 -0.00005 0.00000 0.00164 0.00164 1.12400 D27 -0.96342 -0.00018 0.00000 -0.00050 -0.00049 -0.96391 D28 -3.08737 -0.00012 0.00000 0.00022 0.00022 -3.08715 D29 1.11485 -0.00003 0.00000 0.00052 0.00052 1.11537 D30 -1.01359 0.00021 0.00000 0.00355 0.00355 -1.01004 D31 1.04047 0.00004 0.00000 0.00071 0.00071 1.04118 D32 -1.02934 -0.00011 0.00000 -0.00251 -0.00251 -1.03185 D33 -3.13490 -0.00003 0.00000 -0.00106 -0.00106 -3.13595 D34 -3.11666 -0.00026 0.00000 -0.00414 -0.00415 -3.12081 D35 1.09671 -0.00040 0.00000 -0.00737 -0.00737 1.08934 D36 -1.00885 -0.00033 0.00000 -0.00591 -0.00591 -1.01476 D37 -1.09005 0.00043 0.00000 0.00694 0.00694 -1.08312 D38 3.12332 0.00028 0.00000 0.00371 0.00372 3.12703 D39 1.01776 0.00035 0.00000 0.00517 0.00517 1.02293 D40 -1.08068 0.00007 0.00000 0.00060 0.00060 -1.08008 D41 1.08902 -0.00005 0.00000 -0.00114 -0.00114 1.08788 D42 -3.13706 0.00001 0.00000 -0.00037 -0.00037 -3.13743 D43 1.04781 -0.00023 0.00000 -0.00366 -0.00366 1.04415 D44 -3.06567 -0.00034 0.00000 -0.00540 -0.00540 -3.07107 D45 -1.00857 -0.00029 0.00000 -0.00462 -0.00463 -1.01320 D46 3.07911 0.00033 0.00000 0.00423 0.00424 3.08335 D47 -1.03437 0.00021 0.00000 0.00249 0.00249 -1.03188 D48 1.02273 0.00026 0.00000 0.00326 0.00327 1.02600 D49 3.12573 0.00002 0.00000 0.00180 0.00180 3.12753 D50 1.00650 0.00048 0.00000 0.00545 0.00546 1.01196 D51 -1.03879 -0.00044 0.00000 -0.00198 -0.00199 -1.04079 Item Value Threshold Converged? Maximum Force 0.020999 0.000450 NO RMS Force 0.003159 0.000300 NO Maximum Displacement 0.132423 0.001800 NO RMS Displacement 0.030541 0.001200 NO Predicted change in Energy=-1.397328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.964319 0.583367 -2.075938 2 6 0 -2.132797 1.012413 -1.088434 3 1 0 -1.469761 1.866723 -0.956837 4 1 0 -3.162144 1.364593 -1.038134 5 6 0 -1.900416 -0.034470 -0.012281 6 6 0 -0.511818 -0.673458 -0.131962 7 1 0 -0.456758 -1.148832 -1.113927 8 1 0 -0.444456 -1.474891 0.611893 9 6 0 0.666236 0.276149 0.051261 10 1 0 0.634683 0.742167 1.037189 11 1 0 0.628832 1.076129 -0.689291 12 6 0 1.972412 -0.466566 -0.096474 13 1 0 2.097622 -1.245167 0.655702 14 1 0 2.096636 -0.897601 -1.089592 15 6 0 -2.134631 0.551128 1.374716 16 1 0 -1.463077 1.385867 1.576365 17 1 0 -1.973408 -0.205719 2.146048 18 1 0 -3.160283 0.909538 1.452055 19 8 0 -2.874348 -1.049976 -0.271819 20 1 0 -2.803255 -1.717093 0.413180 21 8 0 3.040771 0.494758 0.095129 22 8 0 4.207090 -0.082427 -0.002168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089785 0.000000 3 H 1.773126 1.089394 0.000000 4 H 1.766957 1.089090 1.767174 0.000000 5 C 2.155107 1.519233 2.166145 2.145159 0.000000 6 C 2.732839 2.526771 2.837357 3.463961 1.533243 7 H 2.489723 2.735094 3.185031 3.693530 2.130628 8 H 3.710909 3.453735 3.831259 4.262756 2.141080 9 C 3.396937 3.110558 2.847573 4.126498 2.586160 10 H 4.058521 3.500035 3.109574 4.371530 2.851540 11 H 2.981617 2.791052 2.258476 3.817906 2.844093 12 C 4.529734 4.474830 4.246530 5.532046 3.897767 13 H 5.225395 5.102462 5.001036 6.111060 4.230401 14 H 4.433678 4.640717 4.514233 5.724940 4.228713 15 C 3.455005 2.505971 2.758438 2.745788 1.523661 16 H 3.772872 2.772930 2.578445 3.118154 2.175412 17 H 4.295103 3.459931 3.765179 3.744060 2.166342 18 H 3.739446 2.742333 3.094645 2.531426 2.150046 19 O 2.598232 2.338847 3.308965 2.549551 1.430789 20 H 3.491653 3.186622 4.061882 3.425186 1.956363 21 O 5.456401 5.332410 4.830510 6.365301 4.970608 22 O 6.544470 6.524784 6.077599 7.581075 6.107702 6 7 8 9 10 6 C 0.000000 7 H 1.092367 0.000000 8 H 1.095515 1.756394 0.000000 9 C 1.524184 2.156235 2.148042 0.000000 10 H 2.164573 3.065032 2.502152 1.090973 0.000000 11 H 2.161655 2.511826 3.058223 1.090772 1.758493 12 C 2.493083 2.720581 2.712887 1.509817 2.129729 13 H 2.785039 3.108974 2.552812 2.174538 2.497042 14 H 2.787710 2.565838 3.112148 2.173771 3.057670 15 C 2.530457 3.449415 2.746515 3.109984 2.796340 16 H 2.839735 3.830802 3.186178 2.844536 2.259570 17 H 2.746699 3.717139 2.510403 3.404122 2.988343 18 H 3.468336 4.257957 3.710403 4.123791 3.821242 19 O 2.396430 2.561965 2.620282 3.794565 4.151937 20 H 2.576244 2.856751 2.379513 4.017632 4.272794 21 O 3.746624 4.049187 4.036505 2.384981 2.595756 22 O 4.757547 4.911690 4.894170 3.559365 3.810814 11 12 13 14 15 11 H 0.000000 12 C 2.129917 0.000000 13 H 3.058555 1.089801 0.000000 14 H 2.492047 1.089728 1.779566 0.000000 15 C 3.488907 4.479721 4.653559 5.106393 0.000000 16 H 3.099228 4.246466 4.522005 4.999310 1.090154 17 H 4.056345 4.546036 4.458123 5.245314 1.092595 18 H 4.355515 5.534994 5.737812 6.112358 1.089221 19 O 4.119087 4.884895 5.061510 5.040105 2.412840 20 H 4.560346 4.962918 4.929515 5.190262 2.552731 21 O 2.602068 1.449913 2.056966 2.057577 5.331539 22 O 3.823391 2.269414 2.496920 2.510183 6.520323 16 17 18 19 20 16 H 0.000000 17 H 1.765821 0.000000 18 H 1.767159 1.770338 0.000000 19 O 3.367611 2.714875 2.625490 0.000000 20 H 3.574554 2.444530 2.847090 0.958813 0.000000 21 O 4.824187 5.462502 6.361318 6.124500 6.256683 22 O 6.066171 6.544355 7.574756 7.152316 7.210380 21 22 21 O 0.000000 22 O 1.304955 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.955082 -0.595183 -2.072865 2 6 0 2.120919 -1.021619 -1.083784 3 1 0 1.454732 -1.873164 -0.950193 4 1 0 3.148962 -1.377248 -1.031155 5 6 0 1.890988 0.029552 -0.011291 6 6 0 0.504785 0.673024 -0.134643 7 1 0 0.452521 1.145407 -1.118202 8 1 0 0.439390 1.477092 0.606539 9 6 0 -0.676811 -0.271841 0.050287 10 1 0 -0.648026 -0.734773 1.037752 11 1 0 -0.641373 -1.074340 -0.687631 12 6 0 -1.980197 0.474976 -0.101359 13 1 0 -2.103529 1.256443 0.648150 14 1 0 -2.101767 0.903228 -1.096009 15 6 0 2.121554 -0.552373 1.377862 16 1 0 1.446838 -1.384090 1.581432 17 1 0 1.962111 0.207529 2.146556 18 1 0 3.145850 -0.914131 1.457546 19 8 0 2.868783 1.040785 -0.272984 20 1 0 2.799252 1.710361 0.409772 21 8 0 -3.052149 -0.481963 0.092115 22 8 0 -4.216318 0.098997 -0.008396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0543293 0.5745755 0.5700935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.9343145745 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.9198406195 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001528 0.000309 0.000929 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -462.044803151 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000027466 0.000188247 -0.000157971 2 6 -0.000058842 0.000670820 -0.000320510 3 1 -0.000398615 0.000054193 -0.000210499 4 1 0.000024890 0.000175323 -0.000187138 5 6 -0.001699654 -0.001822038 -0.001142298 6 6 0.000037093 0.000502384 0.000054734 7 1 0.000195528 -0.000202957 0.000047076 8 1 0.000155971 -0.000195893 -0.000118010 9 6 -0.000114211 -0.001255910 -0.000229842 10 1 0.000181501 -0.000034688 -0.000163416 11 1 0.000149878 -0.000082002 0.000131620 12 6 0.001009550 0.004053772 0.000759932 13 1 -0.000153685 -0.000221831 -0.000016382 14 1 -0.000148537 -0.000247908 -0.000062680 15 6 -0.000194635 0.000582377 0.000748177 16 1 -0.000481181 -0.000048366 0.000193553 17 1 -0.000025103 0.000088620 0.000207827 18 1 0.000025933 0.000060099 0.000228089 19 8 0.000882674 0.000667724 0.001168109 20 1 -0.000576806 -0.000285024 -0.000436566 21 8 0.003148722 -0.005719915 -0.001025329 22 8 -0.001933003 0.003072975 0.000531524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005719915 RMS 0.001170436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004736388 RMS 0.000783742 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.40D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 5.0454D-01 2.9149D-01 Trust test= 9.20D-01 RLast= 9.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00272 0.00293 0.00359 0.00491 Eigenvalues --- 0.00847 0.01116 0.03201 0.03768 0.04101 Eigenvalues --- 0.04736 0.04902 0.05375 0.05452 0.05455 Eigenvalues --- 0.05545 0.05626 0.05728 0.06014 0.06676 Eigenvalues --- 0.07993 0.08742 0.11286 0.11927 0.12502 Eigenvalues --- 0.13523 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16180 0.16221 0.16603 Eigenvalues --- 0.21805 0.21899 0.22337 0.24764 0.28110 Eigenvalues --- 0.28822 0.29191 0.30001 0.32185 0.33684 Eigenvalues --- 0.33979 0.34036 0.34164 0.34196 0.34253 Eigenvalues --- 0.34303 0.34317 0.34342 0.34368 0.34377 Eigenvalues --- 0.35545 0.36745 0.38941 0.53346 0.57082 RFO step: Lambda=-2.28600301D-04 EMin= 2.30043864D-03 Quartic linear search produced a step of -0.07654. Iteration 1 RMS(Cart)= 0.01236833 RMS(Int)= 0.00007868 Iteration 2 RMS(Cart)= 0.00008509 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00006 0.00068 -0.00127 -0.00059 2.05880 R2 2.05866 -0.00023 0.00063 -0.00193 -0.00131 2.05735 R3 2.05808 0.00002 0.00068 -0.00138 -0.00070 2.05738 R4 2.87093 0.00144 0.00166 0.00098 0.00265 2.87358 R5 2.89741 0.00244 0.00213 0.00353 0.00566 2.90307 R6 2.87930 0.00162 0.00175 0.00145 0.00320 2.88250 R7 2.70380 -0.00061 0.00184 -0.00534 -0.00350 2.70030 R8 2.06427 0.00006 0.00070 -0.00133 -0.00063 2.06364 R9 2.07022 0.00007 0.00072 -0.00132 -0.00060 2.06962 R10 2.88029 0.00138 0.00191 0.00035 0.00226 2.88255 R11 2.06164 -0.00017 0.00069 -0.00192 -0.00123 2.06041 R12 2.06126 -0.00015 0.00069 -0.00189 -0.00120 2.06006 R13 2.85314 0.00118 0.00159 0.00023 0.00181 2.85495 R14 2.05942 0.00013 0.00066 -0.00106 -0.00040 2.05903 R15 2.05929 0.00014 0.00066 -0.00103 -0.00037 2.05892 R16 2.73994 -0.00092 0.00202 -0.00663 -0.00460 2.73533 R17 2.06009 -0.00030 0.00065 -0.00218 -0.00153 2.05856 R18 2.06471 0.00008 0.00070 -0.00126 -0.00056 2.06414 R19 2.05833 0.00001 0.00069 -0.00143 -0.00074 2.05759 R20 1.81189 -0.00016 0.00123 -0.00286 -0.00163 1.81027 R21 2.46601 -0.00313 0.00262 -0.01022 -0.00761 2.45840 A1 1.90087 -0.00027 -0.00016 -0.00068 -0.00084 1.90003 A2 1.89155 -0.00024 -0.00039 -0.00065 -0.00104 1.89050 A3 1.92509 0.00023 0.00021 0.00108 0.00128 1.92638 A4 1.89238 -0.00036 -0.00018 -0.00213 -0.00231 1.89007 A5 1.94091 0.00040 0.00036 0.00160 0.00195 1.94287 A6 1.91207 0.00021 0.00013 0.00067 0.00080 1.91287 A7 1.95026 0.00014 0.00043 0.00148 0.00192 1.95218 A8 1.93528 -0.00027 0.00020 -0.00193 -0.00173 1.93355 A9 1.83017 0.00004 -0.00061 0.00011 -0.00051 1.82965 A10 1.95029 0.00032 0.00052 0.00184 0.00237 1.95266 A11 1.88234 -0.00004 -0.00034 0.00090 0.00055 1.88289 A12 1.91057 -0.00021 -0.00032 -0.00255 -0.00287 1.90769 A13 1.87254 -0.00058 -0.00031 -0.00033 -0.00064 1.87190 A14 1.88343 -0.00059 -0.00018 -0.00061 -0.00078 1.88265 A15 2.01635 0.00230 0.00130 0.00824 0.00954 2.02589 A16 1.86389 0.00022 -0.00048 -0.00296 -0.00345 1.86044 A17 1.91796 -0.00075 -0.00020 -0.00284 -0.00305 1.91490 A18 1.90353 -0.00071 -0.00027 -0.00226 -0.00254 1.90099 A19 1.93095 -0.00018 0.00011 0.00001 0.00011 1.93106 A20 1.92710 -0.00022 0.00007 -0.00033 -0.00026 1.92684 A21 1.92881 0.00103 0.00055 0.00363 0.00418 1.93300 A22 1.87474 0.00014 -0.00029 -0.00041 -0.00070 1.87403 A23 1.90031 -0.00042 -0.00024 -0.00154 -0.00179 1.89852 A24 1.90077 -0.00039 -0.00024 -0.00152 -0.00176 1.89901 A25 1.96418 -0.00055 0.00027 -0.00363 -0.00337 1.96080 A26 1.96316 -0.00055 0.00028 -0.00360 -0.00334 1.95981 A27 1.87378 0.00219 0.00023 0.01009 0.01032 1.88411 A28 1.91061 0.00016 -0.00022 -0.00278 -0.00302 1.90759 A29 1.87321 -0.00062 -0.00031 0.00027 -0.00004 1.87317 A30 1.87412 -0.00061 -0.00030 0.00031 0.00002 1.87413 A31 1.94763 0.00044 0.00042 0.00176 0.00218 1.94981 A32 1.93235 0.00019 0.00033 0.00061 0.00094 1.93329 A33 1.91330 0.00018 0.00015 0.00030 0.00046 1.91376 A34 1.88486 -0.00025 -0.00030 -0.00006 -0.00037 1.88449 A35 1.89123 -0.00037 -0.00026 -0.00198 -0.00224 1.88899 A36 1.89311 -0.00022 -0.00038 -0.00077 -0.00115 1.89196 A37 1.88995 0.00138 0.00085 0.00611 0.00696 1.89690 A38 1.93420 0.00474 0.00116 0.01500 0.01616 1.95035 D1 0.95481 -0.00010 -0.00032 -0.00964 -0.00996 0.94485 D2 -3.14007 0.00022 0.00086 -0.00758 -0.00672 3.13640 D3 -1.07966 -0.00014 0.00023 -0.01151 -0.01127 -1.09093 D4 -1.15605 -0.00018 -0.00050 -0.01057 -0.01107 -1.16712 D5 1.03225 0.00014 0.00068 -0.00850 -0.00783 1.02443 D6 3.09266 -0.00022 0.00005 -0.01243 -0.01238 3.08028 D7 3.03553 -0.00012 -0.00058 -0.00937 -0.00995 3.02558 D8 -1.05935 0.00020 0.00059 -0.00730 -0.00671 -1.06606 D9 1.00106 -0.00016 -0.00004 -0.01123 -0.01127 0.98979 D10 -1.05265 -0.00019 -0.00012 0.00052 0.00040 -1.05224 D11 -3.05536 0.00014 0.00068 0.00442 0.00510 -3.05026 D12 1.09278 -0.00005 0.00027 0.00218 0.00245 1.09523 D13 3.05055 -0.00019 -0.00113 0.00053 -0.00061 3.04995 D14 1.04784 0.00014 -0.00033 0.00442 0.00409 1.05194 D15 -1.08720 -0.00005 -0.00074 0.00219 0.00144 -1.08576 D16 0.94994 -0.00009 -0.00082 0.00198 0.00115 0.95109 D17 -1.05277 0.00024 -0.00003 0.00587 0.00585 -1.04692 D18 3.09537 0.00005 -0.00044 0.00364 0.00320 3.09857 D19 -1.04829 -0.00004 -0.00082 0.01595 0.01513 -1.03316 D20 3.13488 -0.00015 -0.00094 0.01443 0.01349 -3.13482 D21 1.04696 -0.00010 -0.00078 0.01480 0.01403 1.06099 D22 1.14000 0.00018 0.00031 0.01781 0.01812 1.15812 D23 -0.96002 0.00007 0.00019 0.01630 0.01648 -0.94354 D24 -3.04794 0.00012 0.00035 0.01667 0.01702 -3.03092 D25 -3.05916 0.00019 0.00000 0.01842 0.01841 -3.04075 D26 1.12400 0.00008 -0.00013 0.01690 0.01677 1.14077 D27 -0.96391 0.00012 0.00004 0.01727 0.01731 -0.94660 D28 -3.08715 0.00018 -0.00002 0.00229 0.00228 -3.08487 D29 1.11537 0.00003 -0.00004 0.00009 0.00005 1.11542 D30 -1.01004 -0.00021 -0.00027 -0.00118 -0.00146 -1.01149 D31 1.04118 -0.00004 -0.00005 0.00046 0.00041 1.04159 D32 -1.03185 0.00004 0.00019 0.00118 0.00137 -1.03048 D33 -3.13595 0.00000 0.00008 0.00092 0.00100 -3.13495 D34 -3.12081 0.00026 0.00032 0.00372 0.00403 -3.11678 D35 1.08934 0.00033 0.00056 0.00444 0.00499 1.09434 D36 -1.01476 0.00029 0.00045 0.00418 0.00463 -1.01013 D37 -1.08312 -0.00032 -0.00053 -0.00278 -0.00330 -1.08642 D38 3.12703 -0.00024 -0.00028 -0.00206 -0.00234 3.12470 D39 1.02293 -0.00028 -0.00040 -0.00231 -0.00271 1.02022 D40 -1.08008 0.00031 -0.00005 0.00348 0.00343 -1.07665 D41 1.08788 -0.00034 0.00009 -0.00589 -0.00580 1.08208 D42 -3.13743 -0.00001 0.00003 -0.00118 -0.00115 -3.13858 D43 1.04415 0.00046 0.00028 0.00478 0.00505 1.04921 D44 -3.07107 -0.00018 0.00041 -0.00459 -0.00417 -3.07525 D45 -1.01320 0.00014 0.00035 0.00012 0.00048 -1.01272 D46 3.08335 0.00018 -0.00032 0.00258 0.00225 3.08560 D47 -1.03188 -0.00047 -0.00019 -0.00679 -0.00697 -1.03885 D48 1.02600 -0.00014 -0.00025 -0.00208 -0.00232 1.02367 D49 3.12753 0.00002 -0.00014 0.00280 0.00266 3.13019 D50 1.01196 -0.00020 -0.00042 0.00135 0.00093 1.01288 D51 -1.04079 0.00025 0.00015 0.00430 0.00446 -1.03633 Item Value Threshold Converged? Maximum Force 0.004736 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.052885 0.001800 NO RMS Displacement 0.012359 0.001200 NO Predicted change in Energy=-1.238513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.962818 0.590075 -2.076628 2 6 0 -2.141937 1.014265 -1.089243 3 1 0 -1.492066 1.877143 -0.953666 4 1 0 -3.175224 1.354406 -1.045266 5 6 0 -1.903161 -0.032290 -0.012195 6 6 0 -0.509369 -0.667322 -0.130958 7 1 0 -0.452575 -1.142589 -1.112504 8 1 0 -0.441990 -1.470935 0.610067 9 6 0 0.675114 0.275973 0.053354 10 1 0 0.646910 0.740245 1.039487 11 1 0 0.641094 1.077406 -0.684854 12 6 0 1.980964 -0.468880 -0.096302 13 1 0 2.100272 -1.250562 0.653330 14 1 0 2.098530 -0.901405 -1.089368 15 6 0 -2.144325 0.554015 1.375172 16 1 0 -1.491062 1.402981 1.573101 17 1 0 -1.966101 -0.196026 2.148984 18 1 0 -3.176181 0.892204 1.455453 19 8 0 -2.872449 -1.050101 -0.269885 20 1 0 -2.804169 -1.718784 0.412663 21 8 0 3.059047 0.478230 0.093193 22 8 0 4.224307 -0.091416 -0.007253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089472 0.000000 3 H 1.771777 1.088701 0.000000 4 H 1.765741 1.088721 1.764841 0.000000 5 C 2.157031 1.520633 2.168249 2.146698 0.000000 6 C 2.734811 2.532059 2.849007 3.468447 1.536237 7 H 2.492487 2.739800 3.197585 3.694905 2.132519 8 H 3.712009 3.457411 3.841555 4.265354 2.142878 9 C 3.405021 3.128319 2.876544 4.146697 2.597465 10 H 4.067358 3.519126 3.136944 4.396829 2.864560 11 H 2.992470 2.812966 2.293951 3.843294 2.856068 12 C 4.538336 4.492657 4.277948 5.550782 3.909490 13 H 5.229657 5.114913 5.026914 6.123883 4.237284 14 H 4.437763 4.653101 4.542150 5.736124 4.234288 15 C 3.456757 2.507026 2.756736 2.749891 1.525353 16 H 3.768805 2.768179 2.570872 3.113617 2.177841 17 H 4.298111 3.461479 3.761539 3.750874 2.168286 18 H 3.746883 2.749553 3.100033 2.543074 2.151572 19 O 2.604213 2.338077 3.307835 2.544513 1.428937 20 H 3.497895 3.188077 4.064377 3.421657 1.958719 21 O 5.471723 5.360571 4.874988 6.397649 4.989513 22 O 6.559517 6.551511 6.119465 7.610581 6.127755 6 7 8 9 10 6 C 0.000000 7 H 1.092033 0.000000 8 H 1.095195 1.753618 0.000000 9 C 1.525377 2.154814 2.146984 0.000000 10 H 2.165218 3.063494 2.501884 1.090323 0.000000 11 H 2.162045 2.511448 3.056784 1.090139 1.757004 12 C 2.498468 2.721886 2.715471 1.510777 2.128779 13 H 2.786665 3.105939 2.552162 2.172867 2.494933 14 H 2.788276 2.562586 3.109130 2.172129 3.055199 15 C 2.536369 3.453840 2.753861 3.126299 2.817509 16 H 2.855467 3.843287 3.207394 2.876126 2.301062 17 H 2.746329 3.718070 2.513278 3.404477 2.989216 18 H 3.472853 4.260612 3.711456 4.144647 3.848655 19 O 2.397909 2.564049 2.618882 3.801073 4.160010 20 H 2.582093 2.861490 2.383335 4.026608 4.283653 21 O 3.754481 4.051204 4.040255 2.392829 2.604329 22 O 4.770185 4.919327 4.904945 3.568672 3.819044 11 12 13 14 15 11 H 0.000000 12 C 2.129001 0.000000 13 H 3.056038 1.089591 0.000000 14 H 2.490671 1.089532 1.777332 0.000000 15 C 3.503741 4.497728 4.668421 5.118010 0.000000 16 H 3.122571 4.283192 4.559051 5.028330 1.089344 17 H 4.055826 4.549185 4.459194 5.244588 1.092296 18 H 4.380274 5.554876 5.751157 6.125009 1.088827 19 O 4.128373 4.891172 5.061665 5.040267 2.410304 20 H 4.570892 4.971801 4.932615 5.192366 2.554885 21 O 2.609764 1.447476 2.054684 2.055343 5.359505 22 O 3.829453 2.276620 2.508289 2.519123 6.548828 16 17 18 19 20 16 H 0.000000 17 H 1.764688 0.000000 18 H 1.764755 1.769046 0.000000 19 O 3.364883 2.720632 2.615644 0.000000 20 H 3.579984 2.456820 2.836030 0.957951 0.000000 21 O 4.873272 5.471106 6.395717 6.135981 6.269468 22 O 6.115242 6.556024 7.607513 7.166031 7.226627 21 22 21 O 0.000000 22 O 1.300930 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.957084 -0.616062 -2.069523 2 6 0 2.135370 -1.028877 -1.077179 3 1 0 1.484627 -1.889505 -0.931841 4 1 0 3.168317 -1.369451 -1.028774 5 6 0 1.897108 0.030391 -0.012515 6 6 0 0.503968 0.665301 -0.139302 7 1 0 0.448053 1.129142 -1.126349 8 1 0 0.437022 1.477563 0.592272 9 6 0 -0.681485 -0.274669 0.055464 10 1 0 -0.654151 -0.727436 1.046957 11 1 0 -0.647896 -1.084687 -0.673332 12 6 0 -1.986566 0.469612 -0.103455 13 1 0 -2.105465 1.260094 0.636958 14 1 0 -2.103289 0.890637 -1.101549 15 6 0 2.137110 -0.539922 1.381702 16 1 0 1.482961 -1.385908 1.589224 17 1 0 1.959254 0.219259 2.146636 18 1 0 3.168613 -0.878119 1.466386 19 8 0 2.867468 1.044218 -0.281621 20 1 0 2.799519 1.720879 0.393052 21 8 0 -3.065625 -0.474212 0.096587 22 8 0 -4.230303 0.095316 -0.011018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0575665 0.5708248 0.5665132 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.3197672385 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.3053162795 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004104 -0.000138 -0.000581 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.044914332 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 1 0.000002894 -0.000033743 -0.000307937 2 6 0.000253973 0.000063251 -0.000087727 3 1 0.000220489 0.000240258 -0.000001221 4 1 -0.000266889 0.000068929 0.000020576 5 6 -0.000724108 -0.000561739 -0.000233593 6 6 0.000255321 0.000164200 0.000019712 7 1 -0.000053684 -0.000196382 -0.000296143 8 1 -0.000070286 -0.000270167 0.000195901 9 6 -0.000053217 0.000085508 0.000033872 10 1 -0.000117490 0.000288409 0.000340005 11 1 -0.000091599 0.000399539 -0.000195845 12 6 0.000845888 0.000507902 0.000062533 13 1 -0.000028791 -0.000495239 0.000220109 14 1 -0.000019987 -0.000387061 -0.000368494 15 6 0.000347284 0.000169758 0.000268178 16 1 0.000256823 0.000247930 0.000141567 17 1 0.000010532 -0.000157077 0.000250971 18 1 -0.000270519 0.000084369 -0.000054055 19 8 0.000297254 0.000364409 -0.000370948 20 1 -0.000070109 -0.000538670 0.000367280 21 8 -0.000146781 -0.000085059 0.000006361 22 8 -0.000576996 0.000040675 -0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845888 RMS 0.000282511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632680 RMS 0.000214321 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-04 DEPred=-1.24D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0051D-01 Trust test= 8.98D-01 RLast= 6.68D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00272 0.00301 0.00363 0.00491 Eigenvalues --- 0.00846 0.01117 0.03147 0.03745 0.04078 Eigenvalues --- 0.04755 0.04887 0.05310 0.05359 0.05435 Eigenvalues --- 0.05526 0.05619 0.05718 0.06025 0.06788 Eigenvalues --- 0.08049 0.08865 0.11307 0.11957 0.12569 Eigenvalues --- 0.13570 0.15743 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16060 0.16227 0.16639 Eigenvalues --- 0.21841 0.21948 0.23132 0.26205 0.28357 Eigenvalues --- 0.28989 0.29408 0.30001 0.31282 0.33662 Eigenvalues --- 0.33979 0.34022 0.34164 0.34195 0.34253 Eigenvalues --- 0.34310 0.34317 0.34364 0.34370 0.34392 Eigenvalues --- 0.35430 0.37934 0.38990 0.53697 0.55106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.30232278D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91562 0.08438 Iteration 1 RMS(Cart)= 0.00383494 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00029 0.00005 0.00068 0.00073 2.05953 R2 2.05735 0.00032 0.00011 0.00064 0.00075 2.05810 R3 2.05738 0.00028 0.00006 0.00062 0.00068 2.05806 R4 2.87358 0.00047 -0.00022 0.00188 0.00166 2.87524 R5 2.90307 -0.00007 -0.00048 0.00070 0.00022 2.90329 R6 2.88250 0.00063 -0.00027 0.00251 0.00224 2.88474 R7 2.70030 -0.00003 0.00030 -0.00063 -0.00033 2.69997 R8 2.06364 0.00035 0.00005 0.00083 0.00088 2.06453 R9 2.06962 0.00033 0.00005 0.00078 0.00084 2.07045 R10 2.88255 0.00008 -0.00019 0.00064 0.00045 2.88300 R11 2.06041 0.00043 0.00010 0.00095 0.00106 2.06147 R12 2.06006 0.00043 0.00010 0.00095 0.00105 2.06111 R13 2.85495 0.00028 -0.00015 0.00114 0.00099 2.85594 R14 2.05903 0.00050 0.00003 0.00127 0.00130 2.06033 R15 2.05892 0.00049 0.00003 0.00123 0.00126 2.06018 R16 2.73533 -0.00057 0.00039 -0.00215 -0.00176 2.73357 R17 2.05856 0.00037 0.00013 0.00074 0.00087 2.05943 R18 2.06414 0.00029 0.00005 0.00068 0.00073 2.06487 R19 2.05759 0.00028 0.00006 0.00062 0.00068 2.05826 R20 1.81027 0.00063 0.00014 0.00080 0.00094 1.81121 R21 2.45840 -0.00053 0.00064 -0.00202 -0.00138 2.45702 A1 1.90003 -0.00007 0.00007 -0.00045 -0.00038 1.89965 A2 1.89050 -0.00005 0.00009 -0.00050 -0.00041 1.89010 A3 1.92638 0.00014 -0.00011 0.00104 0.00093 1.92731 A4 1.89007 0.00002 0.00019 -0.00031 -0.00011 1.88996 A5 1.94287 0.00001 -0.00016 0.00038 0.00021 1.94308 A6 1.91287 -0.00005 -0.00007 -0.00021 -0.00028 1.91259 A7 1.95218 -0.00007 -0.00016 -0.00143 -0.00160 1.95058 A8 1.93355 0.00006 0.00015 -0.00043 -0.00029 1.93326 A9 1.82965 0.00003 0.00004 0.00141 0.00145 1.83110 A10 1.95266 -0.00017 -0.00020 -0.00163 -0.00183 1.95083 A11 1.88289 0.00000 -0.00005 0.00034 0.00029 1.88319 A12 1.90769 0.00017 0.00024 0.00208 0.00232 1.91001 A13 1.87190 0.00012 0.00005 0.00014 0.00020 1.87210 A14 1.88265 0.00010 0.00007 -0.00031 -0.00024 1.88241 A15 2.02589 -0.00052 -0.00081 -0.00071 -0.00152 2.02437 A16 1.86044 -0.00010 0.00029 -0.00050 -0.00021 1.86023 A17 1.91490 0.00021 0.00026 0.00079 0.00105 1.91596 A18 1.90099 0.00021 0.00021 0.00056 0.00078 1.90177 A19 1.93106 0.00005 -0.00001 -0.00011 -0.00012 1.93094 A20 1.92684 0.00007 0.00002 0.00004 0.00006 1.92690 A21 1.93300 -0.00032 -0.00035 -0.00047 -0.00082 1.93217 A22 1.87403 -0.00012 0.00006 -0.00106 -0.00100 1.87303 A23 1.89852 0.00017 0.00015 0.00086 0.00102 1.89954 A24 1.89901 0.00015 0.00015 0.00076 0.00090 1.89991 A25 1.96080 0.00007 0.00028 -0.00053 -0.00024 1.96056 A26 1.95981 0.00009 0.00028 -0.00039 -0.00010 1.95971 A27 1.88411 -0.00044 -0.00087 0.00016 -0.00071 1.88340 A28 1.90759 -0.00015 0.00025 -0.00186 -0.00161 1.90599 A29 1.87317 0.00022 0.00000 0.00139 0.00140 1.87457 A30 1.87413 0.00022 0.00000 0.00145 0.00144 1.87558 A31 1.94981 0.00007 -0.00018 0.00083 0.00065 1.95046 A32 1.93329 0.00010 -0.00008 0.00073 0.00065 1.93394 A33 1.91376 -0.00013 -0.00004 -0.00071 -0.00075 1.91301 A34 1.88449 -0.00008 0.00003 -0.00041 -0.00038 1.88411 A35 1.88899 0.00003 0.00019 -0.00020 -0.00001 1.88898 A36 1.89196 0.00000 0.00010 -0.00028 -0.00018 1.89178 A37 1.89690 0.00031 -0.00059 0.00290 0.00231 1.89922 A38 1.95035 -0.00055 -0.00136 0.00067 -0.00069 1.94966 D1 0.94485 0.00009 0.00084 0.00344 0.00428 0.94913 D2 3.13640 -0.00014 0.00057 -0.00011 0.00046 3.13686 D3 -1.09093 0.00011 0.00095 0.00293 0.00388 -1.08705 D4 -1.16712 0.00008 0.00093 0.00305 0.00398 -1.16314 D5 1.02443 -0.00015 0.00066 -0.00050 0.00016 1.02459 D6 3.08028 0.00009 0.00104 0.00254 0.00359 3.08387 D7 3.02558 0.00008 0.00084 0.00333 0.00417 3.02975 D8 -1.06606 -0.00014 0.00057 -0.00021 0.00035 -1.06571 D9 0.98979 0.00010 0.00095 0.00283 0.00378 0.99357 D10 -1.05224 -0.00003 -0.00003 0.00132 0.00129 -1.05095 D11 -3.05026 -0.00003 -0.00043 0.00198 0.00155 -3.04870 D12 1.09523 -0.00002 -0.00021 0.00198 0.00178 1.09701 D13 3.04995 0.00007 0.00005 0.00425 0.00430 3.05424 D14 1.05194 0.00007 -0.00035 0.00491 0.00456 1.05650 D15 -1.08576 0.00009 -0.00012 0.00490 0.00478 -1.08098 D16 0.95109 -0.00003 -0.00010 0.00244 0.00235 0.95343 D17 -1.04692 -0.00003 -0.00049 0.00311 0.00261 -1.04431 D18 3.09857 -0.00002 -0.00027 0.00310 0.00283 3.10140 D19 -1.03316 0.00009 -0.00128 -0.00290 -0.00418 -1.03733 D20 -3.13482 0.00008 -0.00114 -0.00343 -0.00457 -3.13939 D21 1.06099 0.00009 -0.00118 -0.00309 -0.00427 1.05672 D22 1.15812 -0.00008 -0.00153 -0.00634 -0.00787 1.15025 D23 -0.94354 -0.00009 -0.00139 -0.00687 -0.00826 -0.95180 D24 -3.03092 -0.00008 -0.00144 -0.00653 -0.00796 -3.03888 D25 -3.04075 -0.00008 -0.00155 -0.00557 -0.00713 -3.04787 D26 1.14077 -0.00009 -0.00142 -0.00610 -0.00752 1.13326 D27 -0.94660 -0.00008 -0.00146 -0.00576 -0.00722 -0.95383 D28 -3.08487 -0.00009 -0.00019 -0.00146 -0.00166 -3.08653 D29 1.11542 -0.00002 0.00000 -0.00070 -0.00070 1.11471 D30 -1.01149 0.00008 0.00012 -0.00017 -0.00004 -1.01154 D31 1.04159 -0.00005 -0.00003 -0.00092 -0.00095 1.04063 D32 -1.03048 0.00002 -0.00012 0.00045 0.00033 -1.03015 D33 -3.13495 -0.00001 -0.00008 -0.00022 -0.00030 -3.13525 D34 -3.11678 -0.00009 -0.00034 -0.00061 -0.00095 -3.11773 D35 1.09434 -0.00002 -0.00042 0.00075 0.00033 1.09467 D36 -1.01013 -0.00005 -0.00039 0.00009 -0.00030 -1.01044 D37 -1.08642 0.00003 0.00028 -0.00045 -0.00017 -1.08660 D38 3.12470 0.00010 0.00020 0.00091 0.00111 3.12580 D39 1.02022 0.00007 0.00023 0.00025 0.00048 1.02070 D40 -1.07665 0.00004 -0.00029 0.00106 0.00078 -1.07587 D41 1.08208 -0.00004 0.00049 -0.00210 -0.00161 1.08047 D42 -3.13858 0.00001 0.00010 -0.00044 -0.00035 -3.13892 D43 1.04921 0.00001 -0.00043 0.00119 0.00077 1.04997 D44 -3.07525 -0.00007 0.00035 -0.00197 -0.00162 -3.07687 D45 -1.01272 -0.00002 -0.00004 -0.00032 -0.00036 -1.01308 D46 3.08560 0.00005 -0.00019 0.00082 0.00063 3.08623 D47 -1.03885 -0.00002 0.00059 -0.00234 -0.00175 -1.04061 D48 1.02367 0.00002 0.00020 -0.00069 -0.00049 1.02318 D49 3.13019 0.00001 -0.00022 0.00156 0.00134 3.13153 D50 1.01288 0.00004 -0.00008 0.00131 0.00123 1.01411 D51 -1.03633 -0.00001 -0.00038 0.00202 0.00164 -1.03468 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.018653 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-1.026577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.966089 0.588170 -2.078881 2 6 0 -2.141249 1.013062 -1.090662 3 1 0 -1.487942 1.874172 -0.957197 4 1 0 -3.173588 1.356913 -1.044458 5 6 0 -1.903799 -0.034125 -0.012694 6 6 0 -0.509771 -0.668749 -0.132360 7 1 0 -0.452558 -1.142661 -1.115057 8 1 0 -0.442637 -1.474018 0.607543 9 6 0 0.673240 0.276250 0.054648 10 1 0 0.643033 0.739327 1.041901 11 1 0 0.638196 1.079778 -0.682050 12 6 0 1.980226 -0.467546 -0.095618 13 1 0 2.099186 -1.251458 0.652741 14 1 0 2.098007 -0.899738 -1.089536 15 6 0 -2.140584 0.554832 1.375607 16 1 0 -1.481191 1.399572 1.573812 17 1 0 -1.968059 -0.196107 2.150383 18 1 0 -3.170414 0.900427 1.455247 19 8 0 -2.873124 -1.052014 -0.268960 20 1 0 -2.805336 -1.722168 0.412891 21 8 0 3.056061 0.480299 0.095851 22 8 0 4.221204 -0.087586 -0.006472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089858 0.000000 3 H 1.772173 1.089097 0.000000 4 H 1.766083 1.089078 1.765381 0.000000 5 C 2.158763 1.521511 2.169475 2.147530 0.000000 6 C 2.736723 2.531511 2.846686 3.468595 1.536354 7 H 2.493092 2.738505 3.193466 3.695518 2.133109 8 H 3.713542 3.457563 3.840761 4.266306 2.143124 9 C 3.408122 3.126655 2.871915 4.144146 2.596536 10 H 4.070583 3.517809 3.134537 4.393279 2.862998 11 H 2.995849 2.810111 2.286314 3.838989 2.854918 12 C 4.541065 4.490977 4.272488 5.548941 3.909014 13 H 5.231868 5.113588 5.022842 6.122599 4.236578 14 H 4.439544 4.650816 4.535540 5.734476 4.233595 15 C 3.459052 2.508477 2.758364 2.750844 1.526538 16 H 3.773018 2.772091 2.575131 3.117910 2.179699 17 H 4.301368 3.463590 3.764787 3.751290 2.170086 18 H 3.746727 2.748366 3.098189 2.541046 2.152337 19 O 2.605519 2.339951 3.309828 2.548451 1.428761 20 H 3.500132 3.191107 4.067718 3.426400 1.960454 21 O 5.473855 5.357581 4.868240 6.393534 4.987647 22 O 6.560040 6.547343 6.111197 7.605718 6.125240 6 7 8 9 10 6 C 0.000000 7 H 1.092501 0.000000 8 H 1.095637 1.754208 0.000000 9 C 1.525618 2.156140 2.148094 0.000000 10 H 2.165762 3.065073 2.503246 1.090881 0.000000 11 H 2.162714 2.513260 3.058287 1.090693 1.757254 12 C 2.498383 2.722770 2.716190 1.511299 2.130394 13 H 2.786142 3.106178 2.551948 2.173689 2.497008 14 H 2.787480 2.562235 3.108818 2.173031 3.057206 15 C 2.535876 3.454608 2.754846 3.120921 2.809613 16 H 2.851777 3.840710 3.204651 2.865534 2.287178 17 H 2.749711 3.722339 2.518000 3.404656 2.986900 18 H 3.473015 4.262324 3.714479 4.138230 3.839165 19 O 2.398122 2.565781 2.617941 3.800750 4.158199 20 H 2.583914 2.864615 2.383656 4.027717 4.283208 21 O 3.753338 4.051013 4.040058 2.391896 2.604766 22 O 4.768199 4.917947 4.904143 3.567095 3.819186 11 12 13 14 15 11 H 0.000000 12 C 2.130531 0.000000 13 H 3.057911 1.090280 0.000000 14 H 2.493106 1.090199 1.777424 0.000000 15 C 3.497305 4.493422 4.664854 5.114524 0.000000 16 H 3.111750 4.272533 4.549223 5.019055 1.089803 17 H 4.055012 4.550512 4.460849 5.246434 1.092681 18 H 4.371008 5.550282 5.748330 6.121501 1.089187 19 O 4.128504 4.891489 5.060946 5.040702 2.413124 20 H 4.572495 4.973356 4.932893 5.193886 2.559970 21 O 2.609708 1.446544 2.055412 2.056091 5.352425 22 O 3.828459 2.274708 2.508410 2.518051 6.541804 16 17 18 19 20 16 H 0.000000 17 H 1.765124 0.000000 18 H 1.765411 1.769536 0.000000 19 O 3.368020 2.721203 2.621698 0.000000 20 H 3.584182 2.459426 2.845663 0.958449 0.000000 21 O 4.859639 5.469955 6.386975 6.134843 6.269558 22 O 6.101332 6.555210 7.599264 7.164392 7.226341 21 22 21 O 0.000000 22 O 1.300201 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.960132 -0.590859 -2.078510 2 6 0 2.133739 -1.016235 -1.090225 3 1 0 1.478847 -1.876250 -0.957469 4 1 0 3.165448 -1.361863 -1.043225 5 6 0 1.897183 0.031154 -0.012258 6 6 0 0.504344 0.668187 -0.132967 7 1 0 0.448763 1.142381 -1.115622 8 1 0 0.437971 1.473431 0.607032 9 6 0 -0.680439 -0.274819 0.052875 10 1 0 -0.651850 -0.738133 1.040065 11 1 0 -0.646156 -1.078268 -0.683946 12 6 0 -1.986024 0.471243 -0.098341 13 1 0 -2.104265 1.255216 0.650067 14 1 0 -2.102235 0.903822 -1.092275 15 6 0 2.131800 -0.558468 1.376128 16 1 0 1.470796 -1.402115 1.573624 17 1 0 1.959914 0.192619 2.150902 18 1 0 3.160969 -0.905842 1.456562 19 8 0 2.868463 1.047429 -0.267523 20 1 0 2.801254 1.717571 0.414398 21 8 0 -3.063640 -0.474794 0.092051 22 8 0 -4.227723 0.095105 -0.011137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0522667 0.5713980 0.5670526 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.3432054643 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.3287515610 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.006027 0.000126 0.000151 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.044924074 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 1 0.000004007 -0.000035144 -0.000014925 2 6 -0.000065449 -0.000063697 0.000046941 3 1 0.000027136 0.000002252 0.000038162 4 1 -0.000066506 0.000026300 -0.000009081 5 6 -0.000131459 -0.000259547 -0.000008880 6 6 0.000137611 0.000018709 0.000027206 7 1 0.000007290 -0.000031807 -0.000035143 8 1 -0.000001217 -0.000033733 0.000034333 9 6 -0.000011455 -0.000014733 -0.000009463 10 1 0.000014260 0.000008301 0.000017984 11 1 0.000009106 0.000043095 -0.000018494 12 6 0.000186165 0.000170842 0.000006643 13 1 -0.000020870 -0.000088506 0.000024667 14 1 -0.000009898 -0.000076813 -0.000042109 15 6 -0.000039441 0.000026863 -0.000014753 16 1 0.000004859 0.000008454 -0.000039535 17 1 0.000005616 -0.000045209 -0.000013744 18 1 -0.000074288 0.000010192 0.000017663 19 8 0.000131864 0.000397127 -0.000088547 20 1 0.000069161 -0.000014131 0.000086856 21 8 -0.000444463 0.000116295 0.000035417 22 8 0.000267969 -0.000165110 -0.000041196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444463 RMS 0.000105425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408988 RMS 0.000064185 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.74D-06 DEPred=-1.03D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8192D-02 Trust test= 9.49D-01 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00271 0.00308 0.00363 0.00491 Eigenvalues --- 0.00842 0.01116 0.03157 0.03747 0.04212 Eigenvalues --- 0.04771 0.04882 0.05229 0.05311 0.05430 Eigenvalues --- 0.05524 0.05620 0.05716 0.06090 0.06960 Eigenvalues --- 0.08073 0.08852 0.11287 0.11952 0.12558 Eigenvalues --- 0.13567 0.15932 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16196 0.16563 0.16699 Eigenvalues --- 0.21669 0.21933 0.23116 0.26154 0.27242 Eigenvalues --- 0.28874 0.29452 0.30152 0.30243 0.33540 Eigenvalues --- 0.33860 0.33983 0.34125 0.34173 0.34209 Eigenvalues --- 0.34285 0.34317 0.34318 0.34368 0.34371 Eigenvalues --- 0.34607 0.37296 0.40077 0.53495 0.58563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.98232669D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93093 0.06053 0.00854 Iteration 1 RMS(Cart)= 0.00192833 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00003 -0.00005 0.00018 0.00014 2.05967 R2 2.05810 0.00002 -0.00004 0.00017 0.00013 2.05822 R3 2.05806 0.00007 -0.00004 0.00029 0.00025 2.05831 R4 2.87524 -0.00008 -0.00014 0.00004 -0.00009 2.87515 R5 2.90329 0.00014 -0.00006 0.00057 0.00050 2.90379 R6 2.88474 -0.00003 -0.00018 0.00029 0.00010 2.88484 R7 2.69997 -0.00041 0.00005 -0.00106 -0.00100 2.69896 R8 2.06453 0.00005 -0.00006 0.00026 0.00020 2.06473 R9 2.07045 0.00005 -0.00005 0.00026 0.00021 2.07066 R10 2.88300 -0.00001 -0.00005 0.00004 -0.00001 2.88299 R11 2.06147 0.00002 -0.00006 0.00021 0.00014 2.06161 R12 2.06111 0.00004 -0.00006 0.00027 0.00021 2.06132 R13 2.85594 0.00000 -0.00008 0.00019 0.00010 2.85604 R14 2.06033 0.00008 -0.00009 0.00041 0.00033 2.06066 R15 2.06018 0.00007 -0.00008 0.00038 0.00029 2.06047 R16 2.73357 -0.00016 0.00016 -0.00074 -0.00058 2.73300 R17 2.05943 0.00000 -0.00005 0.00013 0.00008 2.05951 R18 2.06487 0.00002 -0.00005 0.00017 0.00012 2.06499 R19 2.05826 0.00007 -0.00004 0.00030 0.00026 2.05853 R20 1.81121 0.00008 -0.00005 0.00026 0.00021 1.81142 R21 2.45702 0.00032 0.00016 0.00019 0.00035 2.45738 A1 1.89965 0.00004 0.00003 0.00010 0.00013 1.89978 A2 1.89010 0.00000 0.00004 -0.00002 0.00002 1.89011 A3 1.92731 -0.00003 -0.00008 -0.00003 -0.00011 1.92720 A4 1.88996 0.00001 0.00003 0.00007 0.00010 1.89006 A5 1.94308 -0.00006 -0.00003 -0.00029 -0.00033 1.94275 A6 1.91259 0.00003 0.00001 0.00019 0.00020 1.91279 A7 1.95058 0.00003 0.00009 0.00018 0.00027 1.95085 A8 1.93326 -0.00002 0.00003 -0.00022 -0.00018 1.93308 A9 1.83110 -0.00004 -0.00010 -0.00048 -0.00058 1.83052 A10 1.95083 0.00003 0.00011 0.00027 0.00038 1.95120 A11 1.88319 0.00001 -0.00003 0.00023 0.00021 1.88339 A12 1.91001 -0.00001 -0.00014 -0.00002 -0.00016 1.90986 A13 1.87210 -0.00002 -0.00001 -0.00012 -0.00013 1.87197 A14 1.88241 -0.00002 0.00002 -0.00005 -0.00002 1.88239 A15 2.02437 0.00008 0.00002 0.00023 0.00025 2.02463 A16 1.86023 0.00001 0.00004 -0.00019 -0.00014 1.86009 A17 1.91596 -0.00003 -0.00005 -0.00007 -0.00012 1.91584 A18 1.90177 -0.00001 -0.00003 0.00016 0.00013 1.90190 A19 1.93094 0.00002 0.00001 0.00012 0.00013 1.93106 A20 1.92690 0.00003 0.00000 0.00020 0.00020 1.92710 A21 1.93217 -0.00006 0.00002 -0.00039 -0.00036 1.93181 A22 1.87303 -0.00001 0.00008 -0.00017 -0.00010 1.87293 A23 1.89954 0.00002 -0.00005 0.00014 0.00008 1.89962 A24 1.89991 0.00001 -0.00005 0.00011 0.00006 1.89997 A25 1.96056 0.00001 0.00005 -0.00014 -0.00010 1.96047 A26 1.95971 0.00002 0.00004 -0.00003 0.00001 1.95972 A27 1.88340 -0.00009 -0.00004 -0.00030 -0.00033 1.88307 A28 1.90599 -0.00003 0.00014 -0.00064 -0.00050 1.90548 A29 1.87457 0.00005 -0.00010 0.00059 0.00049 1.87506 A30 1.87558 0.00005 -0.00010 0.00059 0.00049 1.87607 A31 1.95046 -0.00004 -0.00006 -0.00011 -0.00017 1.95028 A32 1.93394 -0.00005 -0.00005 -0.00023 -0.00029 1.93365 A33 1.91301 0.00003 0.00005 0.00006 0.00010 1.91312 A34 1.88411 0.00005 0.00003 0.00019 0.00022 1.88433 A35 1.88898 0.00001 0.00002 0.00012 0.00014 1.88911 A36 1.89178 0.00001 0.00002 -0.00001 0.00001 1.89179 A37 1.89922 -0.00015 -0.00022 -0.00043 -0.00065 1.89857 A38 1.94966 -0.00008 -0.00009 -0.00027 -0.00036 1.94930 D1 0.94913 -0.00002 -0.00021 0.00008 -0.00013 0.94900 D2 3.13686 0.00003 0.00003 0.00041 0.00043 3.13729 D3 -1.08705 -0.00003 -0.00017 0.00000 -0.00018 -1.08722 D4 -1.16314 -0.00001 -0.00018 0.00018 -0.00001 -1.16314 D5 1.02459 0.00004 0.00006 0.00050 0.00056 1.02515 D6 3.08387 -0.00002 -0.00014 0.00009 -0.00005 3.08382 D7 3.02975 -0.00001 -0.00020 0.00015 -0.00005 3.02970 D8 -1.06571 0.00003 0.00003 0.00048 0.00051 -1.06520 D9 0.99357 -0.00002 -0.00016 0.00007 -0.00010 0.99347 D10 -1.05095 0.00000 -0.00009 -0.00223 -0.00232 -1.05328 D11 -3.04870 0.00002 -0.00015 -0.00193 -0.00208 -3.05078 D12 1.09701 0.00000 -0.00014 -0.00226 -0.00241 1.09460 D13 3.05424 -0.00001 -0.00029 -0.00229 -0.00258 3.05166 D14 1.05650 0.00000 -0.00035 -0.00199 -0.00234 1.05416 D15 -1.08098 -0.00001 -0.00034 -0.00232 -0.00266 -1.08364 D16 0.95343 -0.00002 -0.00017 -0.00258 -0.00275 0.95068 D17 -1.04431 -0.00001 -0.00023 -0.00228 -0.00251 -1.04682 D18 3.10140 -0.00002 -0.00022 -0.00261 -0.00283 3.09856 D19 -1.03733 -0.00004 0.00016 0.00057 0.00073 -1.03660 D20 -3.13939 -0.00003 0.00020 0.00056 0.00076 -3.13863 D21 1.05672 -0.00003 0.00018 0.00068 0.00086 1.05757 D22 1.15025 0.00001 0.00039 0.00084 0.00123 1.15148 D23 -0.95180 0.00001 0.00043 0.00083 0.00126 -0.95054 D24 -3.03888 0.00002 0.00040 0.00096 0.00136 -3.03752 D25 -3.04787 0.00003 0.00033 0.00129 0.00163 -3.04625 D26 1.13326 0.00004 0.00038 0.00128 0.00165 1.13491 D27 -0.95383 0.00004 0.00035 0.00140 0.00176 -0.95207 D28 -3.08653 0.00002 0.00009 -0.00016 -0.00007 -3.08659 D29 1.11471 0.00000 0.00005 -0.00023 -0.00018 1.11453 D30 -1.01154 -0.00003 0.00002 -0.00069 -0.00068 -1.01221 D31 1.04063 0.00002 0.00006 0.00190 0.00197 1.04260 D32 -1.03015 0.00000 -0.00003 0.00192 0.00188 -1.02827 D33 -3.13525 0.00001 0.00001 0.00190 0.00191 -3.13334 D34 -3.11773 0.00002 0.00003 0.00185 0.00188 -3.11585 D35 1.09467 0.00000 -0.00007 0.00186 0.00180 1.09646 D36 -1.01044 0.00001 -0.00002 0.00185 0.00183 -1.00861 D37 -1.08660 0.00000 0.00004 0.00168 0.00172 -1.08488 D38 3.12580 -0.00001 -0.00006 0.00169 0.00163 3.12744 D39 1.02070 0.00000 -0.00001 0.00168 0.00167 1.02237 D40 -1.07587 0.00001 -0.00008 0.00045 0.00036 -1.07551 D41 1.08047 -0.00001 0.00016 -0.00053 -0.00037 1.08010 D42 -3.13892 0.00000 0.00003 0.00000 0.00003 -3.13889 D43 1.04997 0.00001 -0.00010 0.00044 0.00035 1.05032 D44 -3.07687 -0.00001 0.00015 -0.00053 -0.00039 -3.07725 D45 -1.01308 0.00000 0.00002 -0.00001 0.00001 -1.01306 D46 3.08623 0.00001 -0.00006 0.00037 0.00031 3.08654 D47 -1.04061 -0.00002 0.00018 -0.00060 -0.00042 -1.04103 D48 1.02318 0.00000 0.00005 -0.00008 -0.00002 1.02316 D49 3.13153 0.00000 -0.00012 0.00112 0.00100 3.13253 D50 1.01411 0.00002 -0.00009 0.00112 0.00102 1.01514 D51 -1.03468 0.00000 -0.00015 0.00126 0.00110 -1.03358 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008016 0.001800 NO RMS Displacement 0.001928 0.001200 NO Predicted change in Energy=-9.051434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.963610 0.588757 -2.078395 2 6 0 -2.140070 1.013407 -1.090223 3 1 0 -1.486864 1.874480 -0.955484 4 1 0 -3.172614 1.357221 -1.045222 5 6 0 -1.903630 -0.034046 -0.012363 6 6 0 -0.509214 -0.668765 -0.130410 7 1 0 -0.451741 -1.144533 -1.112313 8 1 0 -0.442281 -1.472856 0.610951 9 6 0 0.673818 0.276513 0.055009 10 1 0 0.644623 0.740129 1.042125 11 1 0 0.638134 1.079825 -0.682060 12 6 0 1.980552 -0.467637 -0.096243 13 1 0 2.099889 -1.251547 0.652308 14 1 0 2.097088 -0.900711 -1.090094 15 6 0 -2.142849 0.554489 1.375760 16 1 0 -1.484618 1.400016 1.574709 17 1 0 -1.970263 -0.196576 2.150493 18 1 0 -3.173341 0.898789 1.454329 19 8 0 -2.872482 -1.051165 -0.270509 20 1 0 -2.805234 -1.721588 0.411291 21 8 0 3.056216 0.480236 0.093734 22 8 0 4.221302 -0.087807 -0.010714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089931 0.000000 3 H 1.772371 1.089164 0.000000 4 H 1.766261 1.089211 1.765606 0.000000 5 C 2.158696 1.521461 2.169250 2.147730 0.000000 6 C 2.737019 2.531923 2.846865 3.469179 1.536619 7 H 2.494666 2.740010 3.195390 3.696814 2.133320 8 H 3.714468 3.458032 3.840512 4.266963 2.143417 9 C 3.406602 3.126106 2.871088 4.144090 2.596965 10 H 4.069820 3.517969 3.133757 4.394215 2.864417 11 H 2.993321 2.808812 2.285138 3.838051 2.854780 12 C 4.538866 4.490101 4.271625 5.548494 3.909208 13 H 5.230247 5.113090 5.022135 6.122628 4.237011 14 H 4.436724 4.649447 4.534812 5.733240 4.233008 15 C 3.458972 2.508323 2.758150 2.750627 1.526592 16 H 3.772631 2.771452 2.574296 3.116922 2.179657 17 H 4.301196 3.463399 3.764312 3.751337 2.169977 18 H 3.746960 2.748732 3.098931 2.541243 2.152563 19 O 2.604581 2.338977 3.308855 2.547662 1.428231 20 H 3.499223 3.190170 4.066679 3.425707 1.959635 21 O 5.470701 5.356063 4.866657 6.392546 4.987566 22 O 6.556385 6.545615 6.109528 7.604493 6.125169 6 7 8 9 10 6 C 0.000000 7 H 1.092608 0.000000 8 H 1.095746 1.754288 0.000000 9 C 1.525614 2.156130 2.148265 0.000000 10 H 2.165908 3.065219 2.502913 1.090958 0.000000 11 H 2.162936 2.514103 3.058652 1.090804 1.757341 12 C 2.498110 2.721513 2.716746 1.511353 2.130560 13 H 2.785624 3.104215 2.552120 2.173802 2.497305 14 H 2.787042 2.560560 3.109549 2.173204 3.057510 15 C 2.536466 3.455001 2.754449 3.123342 2.813498 16 H 2.852840 3.842089 3.204479 2.868900 2.291890 17 H 2.749572 3.721617 2.516706 3.406763 2.990573 18 H 3.473642 4.262619 3.714118 4.140767 3.843427 19 O 2.398102 2.564632 2.619288 3.800649 4.159539 20 H 2.583328 2.862392 2.384382 4.027797 4.284800 21 O 3.752697 4.049714 4.039995 2.391406 2.604376 22 O 4.767560 4.916047 4.904471 3.566748 3.819239 11 12 13 14 15 11 H 0.000000 12 C 2.130705 0.000000 13 H 3.058196 1.090452 0.000000 14 H 2.493505 1.090355 1.777373 0.000000 15 C 3.499209 4.495994 4.667545 5.116161 0.000000 16 H 3.114739 4.276401 4.553054 5.022264 1.089846 17 H 4.056635 4.553047 4.463593 5.247910 1.092747 18 H 4.373130 5.552837 5.751012 6.122884 1.089325 19 O 4.127337 4.891094 5.061247 5.038946 2.412610 20 H 4.571664 4.973301 4.933484 5.192374 2.559195 21 O 2.609307 1.446239 2.055636 2.056305 5.355313 22 O 3.827946 2.274324 2.508841 2.517570 6.545019 16 17 18 19 20 16 H 0.000000 17 H 1.765357 0.000000 18 H 1.765646 1.769707 0.000000 19 O 3.367385 2.721318 2.620668 0.000000 20 H 3.583571 2.459200 2.844259 0.958562 0.000000 21 O 4.863995 5.473009 6.390131 6.134111 6.269407 22 O 6.106120 6.558821 7.602662 7.163611 7.226309 21 22 21 O 0.000000 22 O 1.300388 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.956632 -0.592811 -2.078112 2 6 0 2.132154 -1.017153 -1.089640 3 1 0 1.477526 -1.877091 -0.954553 4 1 0 3.164131 -1.362604 -1.044167 5 6 0 1.897126 0.031327 -0.012469 6 6 0 0.503765 0.668221 -0.131255 7 1 0 0.447311 1.143493 -1.113458 8 1 0 0.437938 1.472864 0.609606 9 6 0 -0.680837 -0.275037 0.054426 10 1 0 -0.652642 -0.738107 1.041827 11 1 0 -0.646258 -1.078848 -0.682152 12 6 0 -1.986330 0.471128 -0.097610 13 1 0 -2.104596 1.255678 0.650440 14 1 0 -2.101913 0.903793 -1.091750 15 6 0 2.135039 -0.556760 1.376068 16 1 0 1.475395 -1.401105 1.575355 17 1 0 1.963466 0.195047 2.150306 18 1 0 3.164955 -0.902673 1.455109 19 8 0 2.867682 1.046727 -0.270975 20 1 0 2.801340 1.717667 0.410405 21 8 0 -3.063570 -0.474896 0.092658 22 8 0 -4.227712 0.094962 -0.012430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0529232 0.5713738 0.5670346 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.3444657080 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.3300120401 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000460 -0.000147 -0.000030 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.044924829 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 1 0.000000311 -0.000002592 0.000020301 2 6 0.000023193 0.000048257 0.000002963 3 1 -0.000018294 -0.000005691 -0.000008725 4 1 0.000021713 -0.000015350 0.000004305 5 6 -0.000068167 -0.000047858 -0.000060930 6 6 0.000014809 0.000037955 0.000014552 7 1 -0.000014743 0.000019911 0.000010477 8 1 -0.000001922 0.000017759 -0.000006488 9 6 -0.000051158 -0.000017722 -0.000002855 10 1 0.000002549 -0.000009522 -0.000013384 11 1 0.000010002 -0.000032656 0.000018239 12 6 0.000044276 0.000066382 0.000007542 13 1 -0.000008559 0.000015546 -0.000015480 14 1 -0.000005364 0.000008740 0.000028590 15 6 0.000020973 0.000012600 0.000005616 16 1 0.000004192 -0.000017952 -0.000012696 17 1 -0.000003954 0.000004515 -0.000017335 18 1 0.000020667 -0.000011096 -0.000010082 19 8 0.000024863 -0.000009361 0.000064490 20 1 -0.000006576 0.000002542 -0.000021204 21 8 -0.000199502 -0.000001821 0.000011671 22 8 0.000190692 -0.000062584 -0.000019567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199502 RMS 0.000042421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199769 RMS 0.000025131 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.56D-07 DEPred=-9.05D-07 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00248 0.00281 0.00327 0.00364 0.00491 Eigenvalues --- 0.00816 0.01111 0.03170 0.03747 0.04132 Eigenvalues --- 0.04786 0.04887 0.05126 0.05311 0.05429 Eigenvalues --- 0.05528 0.05619 0.05717 0.06413 0.07032 Eigenvalues --- 0.08062 0.08839 0.11272 0.11946 0.12579 Eigenvalues --- 0.13566 0.15808 0.15994 0.16000 0.16000 Eigenvalues --- 0.16028 0.16050 0.16164 0.16484 0.16879 Eigenvalues --- 0.21771 0.22161 0.23119 0.26063 0.27853 Eigenvalues --- 0.29216 0.29327 0.29928 0.30292 0.33610 Eigenvalues --- 0.33934 0.33988 0.34154 0.34198 0.34278 Eigenvalues --- 0.34301 0.34318 0.34364 0.34370 0.34446 Eigenvalues --- 0.35169 0.36874 0.39880 0.52187 0.57510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.19548382D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85327 0.14370 0.00248 0.00055 Iteration 1 RMS(Cart)= 0.00122457 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05967 -0.00002 -0.00002 0.00001 -0.00001 2.05966 R2 2.05822 -0.00002 -0.00002 0.00001 -0.00001 2.05821 R3 2.05831 -0.00003 -0.00004 0.00003 -0.00001 2.05830 R4 2.87515 0.00000 0.00001 -0.00001 -0.00001 2.87514 R5 2.90379 -0.00004 -0.00008 0.00006 -0.00001 2.90378 R6 2.88484 -0.00004 -0.00002 -0.00007 -0.00009 2.88475 R7 2.69896 -0.00002 0.00015 -0.00037 -0.00022 2.69874 R8 2.06473 -0.00002 -0.00003 0.00003 -0.00001 2.06472 R9 2.07066 -0.00002 -0.00003 0.00003 0.00000 2.07066 R10 2.88299 -0.00003 0.00000 -0.00009 -0.00009 2.88290 R11 2.06161 -0.00002 -0.00002 0.00001 -0.00001 2.06160 R12 2.06132 -0.00004 -0.00003 -0.00001 -0.00005 2.06127 R13 2.85604 0.00000 -0.00002 0.00006 0.00004 2.85608 R14 2.06066 -0.00002 -0.00005 0.00006 0.00001 2.06067 R15 2.06047 -0.00003 -0.00005 0.00003 -0.00001 2.06046 R16 2.73300 -0.00005 0.00009 -0.00033 -0.00023 2.73276 R17 2.05951 -0.00001 -0.00001 0.00000 -0.00002 2.05950 R18 2.06499 -0.00002 -0.00002 0.00001 -0.00001 2.06498 R19 2.05853 -0.00002 -0.00004 0.00003 -0.00001 2.05852 R20 1.81142 -0.00002 -0.00003 0.00005 0.00002 1.81143 R21 2.45738 0.00020 -0.00004 0.00037 0.00033 2.45770 A1 1.89978 0.00000 -0.00002 0.00007 0.00005 1.89983 A2 1.89011 0.00001 0.00000 0.00001 0.00001 1.89012 A3 1.92720 -0.00002 0.00001 -0.00012 -0.00011 1.92709 A4 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89008 A5 1.94275 0.00002 0.00005 0.00004 0.00009 1.94284 A6 1.91279 -0.00001 -0.00003 -0.00003 -0.00006 1.91273 A7 1.95085 0.00001 -0.00004 0.00011 0.00007 1.95092 A8 1.93308 0.00000 0.00003 -0.00013 -0.00010 1.93299 A9 1.83052 0.00001 0.00008 0.00011 0.00019 1.83072 A10 1.95120 -0.00003 -0.00005 -0.00023 -0.00028 1.95093 A11 1.88339 0.00001 -0.00003 0.00016 0.00013 1.88352 A12 1.90986 0.00000 0.00002 0.00000 0.00002 1.90988 A13 1.87197 -0.00001 0.00002 -0.00007 -0.00005 1.87192 A14 1.88239 -0.00001 0.00000 -0.00013 -0.00012 1.88227 A15 2.02463 0.00002 -0.00004 0.00013 0.00009 2.02472 A16 1.86009 0.00001 0.00002 0.00003 0.00006 1.86015 A17 1.91584 0.00001 0.00002 0.00012 0.00014 1.91597 A18 1.90190 -0.00001 -0.00002 -0.00010 -0.00012 1.90178 A19 1.93106 -0.00001 -0.00002 0.00001 -0.00001 1.93106 A20 1.92710 0.00000 -0.00003 0.00009 0.00007 1.92716 A21 1.93181 0.00002 0.00005 -0.00003 0.00002 1.93183 A22 1.87293 0.00001 0.00002 -0.00001 0.00001 1.87294 A23 1.89962 -0.00001 -0.00001 -0.00004 -0.00005 1.89957 A24 1.89997 -0.00001 -0.00001 -0.00003 -0.00004 1.89993 A25 1.96047 -0.00001 0.00002 -0.00009 -0.00008 1.96039 A26 1.95972 -0.00001 0.00000 -0.00006 -0.00006 1.95966 A27 1.88307 0.00004 0.00005 0.00007 0.00012 1.88318 A28 1.90548 0.00000 0.00008 -0.00023 -0.00014 1.90534 A29 1.87506 -0.00001 -0.00008 0.00017 0.00009 1.87515 A30 1.87607 -0.00001 -0.00008 0.00018 0.00010 1.87617 A31 1.95028 -0.00002 0.00002 -0.00014 -0.00012 1.95016 A32 1.93365 -0.00001 0.00004 -0.00014 -0.00010 1.93355 A33 1.91312 -0.00001 -0.00001 0.00000 -0.00001 1.91311 A34 1.88433 0.00001 -0.00003 0.00011 0.00007 1.88441 A35 1.88911 0.00002 -0.00002 0.00014 0.00012 1.88924 A36 1.89179 0.00001 0.00000 0.00004 0.00004 1.89183 A37 1.89857 0.00002 0.00008 -0.00006 0.00002 1.89859 A38 1.94930 0.00006 0.00005 0.00012 0.00017 1.94947 D1 0.94900 0.00002 0.00001 -0.00013 -0.00012 0.94889 D2 3.13729 -0.00001 -0.00006 -0.00044 -0.00050 3.13679 D3 -1.08722 0.00000 0.00002 -0.00043 -0.00041 -1.08764 D4 -1.16314 0.00001 -0.00001 -0.00017 -0.00017 -1.16331 D5 1.02515 -0.00002 -0.00008 -0.00048 -0.00055 1.02459 D6 3.08382 0.00000 0.00000 -0.00047 -0.00047 3.08335 D7 3.02970 0.00001 0.00000 -0.00021 -0.00021 3.02949 D8 -1.06520 -0.00002 -0.00007 -0.00052 -0.00059 -1.06579 D9 0.99347 -0.00001 0.00001 -0.00052 -0.00051 0.99297 D10 -1.05328 -0.00001 0.00034 0.00126 0.00160 -1.05168 D11 -3.05078 -0.00001 0.00030 0.00132 0.00162 -3.04917 D12 1.09460 0.00000 0.00035 0.00146 0.00180 1.09641 D13 3.05166 0.00000 0.00037 0.00152 0.00189 3.05355 D14 1.05416 0.00000 0.00033 0.00158 0.00190 1.05606 D15 -1.08364 0.00002 0.00038 0.00171 0.00209 -1.08155 D16 0.95068 0.00001 0.00040 0.00155 0.00194 0.95263 D17 -1.04682 0.00001 0.00036 0.00160 0.00196 -1.04486 D18 3.09856 0.00003 0.00041 0.00174 0.00215 3.10071 D19 -1.03660 0.00000 -0.00010 -0.00032 -0.00042 -1.03703 D20 -3.13863 0.00001 -0.00010 -0.00027 -0.00037 -3.13900 D21 1.05757 0.00001 -0.00012 -0.00023 -0.00035 1.05722 D22 1.15148 0.00000 -0.00017 -0.00045 -0.00061 1.15087 D23 -0.95054 0.00000 -0.00017 -0.00039 -0.00056 -0.95110 D24 -3.03752 0.00000 -0.00018 -0.00036 -0.00054 -3.03806 D25 -3.04625 -0.00001 -0.00023 -0.00039 -0.00061 -3.04686 D26 1.13491 -0.00001 -0.00023 -0.00033 -0.00056 1.13435 D27 -0.95207 -0.00001 -0.00025 -0.00030 -0.00054 -0.95261 D28 -3.08659 0.00000 0.00001 -0.00026 -0.00024 -3.08684 D29 1.11453 -0.00002 0.00003 -0.00052 -0.00049 1.11405 D30 -1.01221 0.00001 0.00010 -0.00034 -0.00024 -1.01245 D31 1.04260 0.00000 -0.00029 -0.00026 -0.00054 1.04205 D32 -1.02827 -0.00001 -0.00028 -0.00032 -0.00060 -1.02886 D33 -3.13334 -0.00001 -0.00028 -0.00032 -0.00060 -3.13394 D34 -3.11585 0.00000 -0.00028 -0.00016 -0.00044 -3.11629 D35 1.09646 -0.00001 -0.00027 -0.00022 -0.00049 1.09598 D36 -1.00861 -0.00001 -0.00027 -0.00022 -0.00049 -1.00910 D37 -1.08488 0.00000 -0.00025 -0.00011 -0.00036 -1.08524 D38 3.12744 0.00000 -0.00024 -0.00017 -0.00041 3.12703 D39 1.02237 0.00000 -0.00024 -0.00017 -0.00041 1.02195 D40 -1.07551 0.00001 -0.00006 0.00040 0.00034 -1.07517 D41 1.08010 0.00000 0.00006 -0.00002 0.00004 1.08014 D42 -3.13889 0.00000 0.00000 0.00020 0.00020 -3.13869 D43 1.05032 0.00001 -0.00006 0.00037 0.00031 1.05063 D44 -3.07725 0.00000 0.00006 -0.00005 0.00001 -3.07724 D45 -1.01306 0.00000 0.00000 0.00017 0.00017 -1.01289 D46 3.08654 0.00000 -0.00005 0.00032 0.00027 3.08682 D47 -1.04103 -0.00001 0.00007 -0.00010 -0.00002 -1.04106 D48 1.02316 0.00000 0.00001 0.00013 0.00013 1.02329 D49 3.13253 0.00001 -0.00015 0.00099 0.00083 3.13336 D50 1.01514 0.00000 -0.00015 0.00096 0.00081 1.01594 D51 -1.03358 0.00001 -0.00017 0.00105 0.00088 -1.03270 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.736676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.965102 0.588121 -2.078750 2 6 0 -2.141172 1.013035 -1.090630 3 1 0 -1.488272 1.874426 -0.956508 4 1 0 -3.173840 1.356389 -1.045129 5 6 0 -1.903752 -0.034089 -0.012671 6 6 0 -0.509272 -0.668524 -0.131386 7 1 0 -0.451744 -1.143107 -1.113856 8 1 0 -0.442430 -1.473468 0.609054 9 6 0 0.673703 0.276467 0.055466 10 1 0 0.644076 0.739146 1.043002 11 1 0 0.638504 1.080456 -0.680850 12 6 0 1.980489 -0.467628 -0.095804 13 1 0 2.099183 -1.252428 0.651924 14 1 0 2.097457 -0.899749 -1.090011 15 6 0 -2.141722 0.554981 1.375387 16 1 0 -1.482963 1.400292 1.573459 17 1 0 -1.968796 -0.195950 2.150164 18 1 0 -3.172038 0.899644 1.454605 19 8 0 -2.872595 -1.051396 -0.269458 20 1 0 -2.804455 -1.721652 0.412429 21 8 0 3.056129 0.479756 0.095796 22 8 0 4.221425 -0.088087 -0.009554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089924 0.000000 3 H 1.772392 1.089156 0.000000 4 H 1.766255 1.089204 1.765604 0.000000 5 C 2.158608 1.521457 2.169305 2.147678 0.000000 6 C 2.736937 2.531973 2.847080 3.469168 1.536612 7 H 2.493677 2.739281 3.194474 3.696216 2.133274 8 H 3.713889 3.457940 3.840986 4.266734 2.143319 9 C 3.408122 3.127234 2.872578 4.145013 2.596991 10 H 4.071358 3.519234 3.135891 4.395198 2.864222 11 H 2.995877 2.810527 2.286822 3.839636 2.855125 12 C 4.540305 4.491117 4.272978 5.549357 3.909245 13 H 5.230929 5.113652 5.023357 6.122964 4.236688 14 H 4.437989 4.650239 4.535562 5.733999 4.233167 15 C 3.458808 2.508197 2.757838 2.750713 1.526545 16 H 3.772361 2.771385 2.574018 3.117370 2.179523 17 H 4.300988 3.463251 3.764143 3.751238 2.169859 18 H 3.746777 2.748411 3.098182 2.541119 2.152512 19 O 2.604822 2.339055 3.308901 2.547517 1.428114 20 H 3.499363 3.190242 4.066707 3.425676 1.959552 21 O 5.472948 5.357606 4.868679 6.393960 4.987607 22 O 6.558349 6.547048 6.111369 7.605845 6.125416 6 7 8 9 10 6 C 0.000000 7 H 1.092605 0.000000 8 H 1.095744 1.754322 0.000000 9 C 1.525565 2.156185 2.148135 0.000000 10 H 2.165856 3.065246 2.502891 1.090953 0.000000 11 H 2.162921 2.514034 3.058561 1.090779 1.757325 12 C 2.498106 2.721848 2.716445 1.511374 2.130536 13 H 2.785418 3.104377 2.551566 2.173770 2.497328 14 H 2.787016 2.560901 3.109180 2.173172 3.057456 15 C 2.536183 3.454831 2.754898 3.121919 2.811595 16 H 2.852117 3.841088 3.204884 2.866792 2.289715 17 H 2.749366 3.721879 2.517314 3.404958 2.987861 18 H 3.473448 4.262608 3.714482 4.139525 3.841602 19 O 2.398114 2.565529 2.618326 3.800661 4.158793 20 H 2.583154 2.863479 2.383154 4.027094 4.283167 21 O 3.752631 4.049953 4.039608 2.391424 2.604320 22 O 4.767729 4.916407 4.904437 3.566996 3.819636 11 12 13 14 15 11 H 0.000000 12 C 2.130673 0.000000 13 H 3.058140 1.090457 0.000000 14 H 2.493425 1.090347 1.777280 0.000000 15 C 3.497698 4.494748 4.666412 5.115180 0.000000 16 H 3.112045 4.274467 4.551695 5.020326 1.089838 17 H 4.054857 4.551377 4.461987 5.246759 1.092739 18 H 4.371852 5.551733 5.749912 6.122129 1.089321 19 O 4.128177 4.891151 5.060428 5.039615 2.412495 20 H 4.571765 4.972582 4.931856 5.192456 2.559211 21 O 2.609393 1.446115 2.055599 2.056265 5.353566 22 O 3.827983 2.274486 2.509413 2.517424 6.543794 16 17 18 19 20 16 H 0.000000 17 H 1.765392 0.000000 18 H 1.765715 1.769723 0.000000 19 O 3.367223 2.720884 2.620804 0.000000 20 H 3.583416 2.458825 2.844721 0.958570 0.000000 21 O 4.861506 5.470547 6.388485 6.134134 6.268406 22 O 6.104199 6.557046 7.601492 7.163842 7.225621 21 22 21 O 0.000000 22 O 1.300561 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.958759 -0.587001 -2.079661 2 6 0 2.133616 -1.014037 -1.092241 3 1 0 1.479304 -1.874662 -0.960096 4 1 0 3.165724 -1.359080 -1.046809 5 6 0 1.897220 0.031436 -0.012455 6 6 0 0.503793 0.668258 -0.130758 7 1 0 0.447552 1.144769 -1.112369 8 1 0 0.437788 1.471918 0.611152 9 6 0 -0.680752 -0.275240 0.053666 10 1 0 -0.652396 -0.739812 1.040351 11 1 0 -0.646390 -1.077903 -0.684134 12 6 0 -1.986296 0.471168 -0.096937 13 1 0 -2.104189 1.254750 0.652194 14 1 0 -2.102036 0.905330 -1.090398 15 6 0 2.133499 -0.560600 1.374629 16 1 0 1.473317 -1.405256 1.570752 17 1 0 1.961306 0.189146 2.150715 18 1 0 3.163234 -0.907013 1.453775 19 8 0 2.867785 1.047714 -0.266797 20 1 0 2.800306 1.716798 0.416306 21 8 0 -3.063514 -0.474900 0.092291 22 8 0 -4.227867 0.094949 -0.012644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0532567 0.5713697 0.5670279 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.3480945999 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.3336405479 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001280 0.000085 -0.000015 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.044924984 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 1 -0.000002665 0.000007153 0.000008547 2 6 0.000016746 0.000011625 -0.000012086 3 1 -0.000005035 -0.000009106 -0.000005967 4 1 0.000018225 -0.000008344 0.000003061 5 6 -0.000008348 0.000012462 0.000001012 6 6 -0.000006308 0.000005898 -0.000000623 7 1 0.000003627 0.000004575 0.000014201 8 1 -0.000002042 0.000012898 -0.000007747 9 6 -0.000016530 -0.000000979 -0.000002534 10 1 0.000005245 -0.000012860 -0.000015941 11 1 0.000000122 -0.000010696 0.000006843 12 6 0.000024569 -0.000003434 -0.000012283 13 1 -0.000007004 0.000017992 -0.000007255 14 1 0.000000086 0.000011869 0.000018864 15 6 -0.000002204 0.000016760 0.000015791 16 1 -0.000014653 -0.000010923 0.000001428 17 1 -0.000002027 0.000008409 -0.000003818 18 1 0.000019749 -0.000007996 0.000000085 19 8 -0.000000031 -0.000041321 0.000027158 20 1 -0.000008286 0.000010789 -0.000029186 21 8 -0.000040487 0.000000968 0.000009370 22 8 0.000027249 -0.000015741 -0.000008919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041321 RMS 0.000013644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032044 RMS 0.000009398 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.55D-07 DEPred=-1.74D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 6.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00250 0.00288 0.00355 0.00415 0.00487 Eigenvalues --- 0.00730 0.01095 0.03216 0.03747 0.04017 Eigenvalues --- 0.04788 0.04887 0.05155 0.05313 0.05438 Eigenvalues --- 0.05528 0.05617 0.05715 0.06501 0.07118 Eigenvalues --- 0.08056 0.08854 0.11250 0.11948 0.12629 Eigenvalues --- 0.13564 0.15786 0.15980 0.16000 0.16001 Eigenvalues --- 0.16041 0.16050 0.16326 0.16792 0.17259 Eigenvalues --- 0.21844 0.22287 0.23212 0.25751 0.27788 Eigenvalues --- 0.29269 0.29491 0.30022 0.30750 0.33644 Eigenvalues --- 0.33936 0.33997 0.34186 0.34206 0.34290 Eigenvalues --- 0.34315 0.34340 0.34366 0.34371 0.34469 Eigenvalues --- 0.35402 0.36293 0.41132 0.49647 0.54510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.99765644D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88759 0.10154 0.00703 0.00383 0.00001 Iteration 1 RMS(Cart)= 0.00050761 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05966 -0.00001 0.00000 -0.00002 -0.00003 2.05963 R2 2.05821 -0.00001 0.00000 -0.00002 -0.00003 2.05818 R3 2.05830 -0.00002 0.00000 -0.00004 -0.00005 2.05825 R4 2.87514 0.00000 0.00000 0.00001 0.00000 2.87514 R5 2.90378 -0.00001 0.00000 -0.00004 -0.00004 2.90374 R6 2.88475 0.00001 0.00000 0.00003 0.00003 2.88478 R7 2.69874 0.00003 0.00004 -0.00004 -0.00001 2.69874 R8 2.06472 -0.00001 0.00000 -0.00003 -0.00003 2.06469 R9 2.07066 -0.00001 -0.00001 -0.00003 -0.00003 2.07062 R10 2.88290 -0.00001 0.00001 -0.00007 -0.00007 2.88283 R11 2.06160 -0.00002 0.00000 -0.00004 -0.00005 2.06155 R12 2.06127 -0.00001 0.00000 -0.00004 -0.00004 2.06124 R13 2.85608 0.00000 -0.00001 0.00002 0.00001 2.85609 R14 2.06067 -0.00002 -0.00001 -0.00003 -0.00004 2.06063 R15 2.06046 -0.00002 -0.00001 -0.00004 -0.00005 2.06041 R16 2.73276 -0.00002 0.00004 -0.00015 -0.00012 2.73265 R17 2.05950 -0.00002 0.00000 -0.00004 -0.00004 2.05945 R18 2.06498 -0.00001 0.00000 -0.00002 -0.00002 2.06496 R19 2.05852 -0.00002 0.00000 -0.00005 -0.00005 2.05847 R20 1.81143 -0.00003 -0.00001 -0.00003 -0.00004 1.81140 R21 2.45770 0.00003 -0.00004 0.00016 0.00012 2.45782 A1 1.89983 0.00000 -0.00001 0.00000 -0.00001 1.89983 A2 1.89012 0.00000 0.00000 0.00000 0.00000 1.89012 A3 1.92709 0.00000 0.00001 -0.00001 0.00000 1.92709 A4 1.89008 0.00000 0.00000 0.00002 0.00001 1.89009 A5 1.94284 0.00000 -0.00001 0.00005 0.00004 1.94289 A6 1.91273 -0.00001 0.00001 -0.00006 -0.00006 1.91267 A7 1.95092 -0.00002 0.00000 -0.00013 -0.00013 1.95079 A8 1.93299 0.00000 0.00001 -0.00001 0.00001 1.93299 A9 1.83072 0.00001 -0.00002 0.00013 0.00011 1.83082 A10 1.95093 0.00001 0.00003 -0.00007 -0.00003 1.95089 A11 1.88352 0.00000 -0.00002 0.00001 -0.00001 1.88352 A12 1.90988 0.00000 -0.00001 0.00008 0.00007 1.90995 A13 1.87192 0.00000 0.00001 -0.00004 -0.00003 1.87189 A14 1.88227 0.00000 0.00001 -0.00002 0.00000 1.88226 A15 2.02472 0.00000 -0.00001 0.00004 0.00004 2.02476 A16 1.86015 0.00000 0.00000 0.00001 0.00001 1.86016 A17 1.91597 -0.00001 -0.00002 -0.00002 -0.00004 1.91594 A18 1.90178 0.00000 0.00001 0.00001 0.00002 1.90180 A19 1.93106 0.00000 0.00000 0.00000 0.00000 1.93106 A20 1.92716 0.00000 -0.00001 0.00002 0.00001 1.92717 A21 1.93183 0.00001 0.00000 0.00004 0.00004 1.93187 A22 1.87294 0.00000 0.00000 0.00002 0.00002 1.87297 A23 1.89957 -0.00001 0.00000 -0.00004 -0.00004 1.89953 A24 1.89993 -0.00001 0.00000 -0.00004 -0.00004 1.89990 A25 1.96039 -0.00001 0.00001 -0.00008 -0.00007 1.96032 A26 1.95966 0.00000 0.00001 -0.00002 -0.00001 1.95964 A27 1.88318 0.00001 -0.00001 0.00006 0.00006 1.88324 A28 1.90534 0.00001 0.00003 -0.00003 -0.00001 1.90533 A29 1.87515 0.00000 -0.00002 0.00004 0.00002 1.87517 A30 1.87617 0.00000 -0.00002 0.00004 0.00002 1.87619 A31 1.95016 0.00001 0.00001 0.00001 0.00002 1.95019 A32 1.93355 0.00000 0.00001 -0.00002 -0.00001 1.93355 A33 1.91311 0.00000 0.00000 -0.00002 -0.00002 1.91309 A34 1.88441 0.00000 -0.00001 0.00002 0.00001 1.88442 A35 1.88924 0.00000 -0.00002 0.00002 0.00001 1.88924 A36 1.89183 0.00000 0.00000 -0.00001 -0.00002 1.89181 A37 1.89859 0.00002 0.00000 0.00013 0.00013 1.89872 A38 1.94947 -0.00001 -0.00001 0.00001 0.00000 1.94946 D1 0.94889 0.00000 0.00000 0.00024 0.00024 0.94913 D2 3.13679 0.00000 0.00005 0.00006 0.00011 3.13690 D3 -1.08764 0.00001 0.00003 0.00022 0.00025 -1.08739 D4 -1.16331 0.00000 0.00000 0.00022 0.00022 -1.16309 D5 1.02459 0.00000 0.00006 0.00003 0.00008 1.02468 D6 3.08335 0.00001 0.00004 0.00019 0.00023 3.08358 D7 3.02949 0.00000 0.00001 0.00020 0.00021 3.02970 D8 -1.06579 0.00000 0.00006 0.00002 0.00008 -1.06572 D9 0.99297 0.00001 0.00004 0.00018 0.00022 0.99319 D10 -1.05168 0.00000 -0.00016 -0.00044 -0.00060 -1.05228 D11 -3.04917 0.00000 -0.00017 -0.00043 -0.00060 -3.04976 D12 1.09641 -0.00001 -0.00018 -0.00047 -0.00065 1.09576 D13 3.05355 0.00000 -0.00020 -0.00028 -0.00048 3.05307 D14 1.05606 0.00000 -0.00021 -0.00028 -0.00048 1.05558 D15 -1.08155 0.00000 -0.00022 -0.00031 -0.00053 -1.08208 D16 0.95263 0.00000 -0.00020 -0.00035 -0.00054 0.95208 D17 -1.04486 0.00000 -0.00020 -0.00034 -0.00054 -1.04540 D18 3.10071 -0.00001 -0.00022 -0.00037 -0.00059 3.10012 D19 -1.03703 0.00001 0.00006 0.00025 0.00031 -1.03672 D20 -3.13900 0.00001 0.00005 0.00023 0.00028 -3.13872 D21 1.05722 0.00001 0.00005 0.00027 0.00032 1.05754 D22 1.15087 0.00000 0.00009 0.00003 0.00011 1.15098 D23 -0.95110 0.00000 0.00008 0.00001 0.00009 -0.95101 D24 -3.03806 0.00000 0.00008 0.00005 0.00013 -3.03794 D25 -3.04686 0.00000 0.00008 0.00005 0.00013 -3.04673 D26 1.13435 0.00000 0.00007 0.00004 0.00011 1.13446 D27 -0.95261 0.00000 0.00007 0.00008 0.00014 -0.95247 D28 -3.08684 -0.00001 0.00003 -0.00042 -0.00038 -3.08722 D29 1.11405 0.00001 0.00006 -0.00034 -0.00028 1.11376 D30 -1.01245 0.00000 0.00003 -0.00032 -0.00028 -1.01273 D31 1.04205 0.00000 0.00004 0.00057 0.00061 1.04267 D32 -1.02886 0.00000 0.00005 0.00053 0.00058 -1.02829 D33 -3.13394 0.00000 0.00005 0.00054 0.00059 -3.13335 D34 -3.11629 0.00000 0.00003 0.00054 0.00057 -3.11572 D35 1.09598 0.00000 0.00003 0.00050 0.00053 1.09651 D36 -1.00910 0.00000 0.00004 0.00051 0.00055 -1.00855 D37 -1.08524 0.00000 0.00002 0.00055 0.00057 -1.08467 D38 3.12703 0.00000 0.00002 0.00051 0.00054 3.12757 D39 1.02195 0.00000 0.00003 0.00052 0.00055 1.02250 D40 -1.07517 0.00000 -0.00005 0.00025 0.00021 -1.07496 D41 1.08014 0.00000 0.00001 0.00013 0.00014 1.08028 D42 -3.13869 0.00000 -0.00002 0.00021 0.00019 -3.13850 D43 1.05063 0.00000 -0.00004 0.00025 0.00021 1.05084 D44 -3.07724 0.00000 0.00001 0.00013 0.00014 -3.07710 D45 -1.01289 0.00000 -0.00002 0.00021 0.00019 -1.01270 D46 3.08682 0.00000 -0.00004 0.00023 0.00019 3.08701 D47 -1.04106 0.00000 0.00001 0.00011 0.00012 -1.04093 D48 1.02329 0.00000 -0.00001 0.00019 0.00017 1.02347 D49 3.13336 0.00000 -0.00011 0.00078 0.00067 3.13403 D50 1.01594 0.00001 -0.00011 0.00081 0.00071 1.01665 D51 -1.03270 0.00000 -0.00012 0.00081 0.00069 -1.03201 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002547 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-3.621012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.964379 0.588139 -2.078651 2 6 0 -2.140608 1.013081 -1.090587 3 1 0 -1.487544 1.874302 -0.956292 4 1 0 -3.173186 1.356659 -1.045352 5 6 0 -1.903795 -0.034129 -0.012574 6 6 0 -0.509312 -0.668589 -0.130850 7 1 0 -0.451699 -1.143591 -1.113093 8 1 0 -0.442545 -1.473192 0.609941 9 6 0 0.673638 0.276448 0.055636 10 1 0 0.644276 0.739129 1.043151 11 1 0 0.638205 1.080396 -0.680685 12 6 0 1.980455 -0.467531 -0.095968 13 1 0 2.099268 -1.252403 0.651638 14 1 0 2.097235 -0.899539 -1.090217 15 6 0 -2.142142 0.554945 1.375436 16 1 0 -1.483513 1.400289 1.573676 17 1 0 -1.969371 -0.195967 2.150249 18 1 0 -3.172482 0.899512 1.454390 19 8 0 -2.872573 -1.051397 -0.269739 20 1 0 -2.804603 -1.721867 0.411927 21 8 0 3.056069 0.479808 0.095544 22 8 0 4.221416 -0.087872 -0.010902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089909 0.000000 3 H 1.772365 1.089142 0.000000 4 H 1.766223 1.089179 1.765581 0.000000 5 C 2.158601 1.521459 2.169326 2.147621 0.000000 6 C 2.736880 2.531843 2.846855 3.469030 1.536591 7 H 2.493870 2.739370 3.194564 3.696259 2.133221 8 H 3.713972 3.457855 3.840680 4.266667 2.143287 9 C 3.407560 3.126729 2.871905 4.144525 2.596973 10 H 4.071059 3.519015 3.135450 4.395020 2.864463 11 H 2.995007 2.809689 2.285838 3.838751 2.854873 12 C 4.539514 4.490505 4.272161 5.548786 3.909245 13 H 5.230229 5.113151 5.022643 6.122561 4.236730 14 H 4.436992 4.649455 4.534620 5.733218 4.233024 15 C 3.458817 2.508218 2.757926 2.750639 1.526561 16 H 3.772308 2.771281 2.573993 3.117083 2.179537 17 H 4.300982 3.463255 3.764143 3.751224 2.169861 18 H 3.746845 2.748558 3.098487 2.541199 2.152495 19 O 2.604815 2.339152 3.308984 2.547681 1.428110 20 H 3.499297 3.190357 4.066829 3.425907 1.959622 21 O 5.472088 5.356933 4.867791 6.393288 4.987591 22 O 6.557182 6.546233 6.110328 7.605057 6.125447 6 7 8 9 10 6 C 0.000000 7 H 1.092587 0.000000 8 H 1.095726 1.754300 0.000000 9 C 1.525530 2.156112 2.148106 0.000000 10 H 2.165805 3.065156 2.502641 1.090927 0.000000 11 H 2.162883 2.514157 3.058521 1.090760 1.757303 12 C 2.498116 2.721576 2.716725 1.511377 2.130493 13 H 2.785286 3.103796 2.551725 2.173712 2.497295 14 H 2.787080 2.560694 3.109679 2.173144 3.057382 15 C 2.536152 3.454765 2.754623 3.122186 2.812198 16 H 2.852145 3.841183 3.204573 2.867187 2.290431 17 H 2.749283 3.721656 2.516952 3.405301 2.988514 18 H 3.473385 4.262499 3.714212 4.139729 3.842197 19 O 2.398090 2.565225 2.618546 3.800612 4.159073 20 H 2.583091 2.862909 2.383351 4.027203 4.283656 21 O 3.752600 4.049773 4.039692 2.391427 2.604218 22 O 4.767747 4.916032 4.904803 3.567056 3.819802 11 12 13 14 15 11 H 0.000000 12 C 2.130636 0.000000 13 H 3.058061 1.090438 0.000000 14 H 2.493317 1.090320 1.777238 0.000000 15 C 3.497722 4.495141 4.666899 5.115397 0.000000 16 H 3.112260 4.274990 4.552279 5.020686 1.089815 17 H 4.054966 4.551963 4.462703 5.247182 1.092728 18 H 4.371796 5.552043 5.750348 6.122216 1.089294 19 O 4.127830 4.891112 5.060488 5.039369 2.412564 20 H 4.571587 4.972735 4.932120 5.192367 2.559507 21 O 2.609464 1.446054 2.055544 2.056207 5.353985 22 O 3.827905 2.274485 2.509702 2.517115 6.544464 16 17 18 19 20 16 H 0.000000 17 H 1.765369 0.000000 18 H 1.765679 1.769681 0.000000 19 O 3.367258 2.721006 2.620804 0.000000 20 H 3.583685 2.459217 2.844942 0.958550 0.000000 21 O 4.862094 5.471154 6.388854 6.134070 6.268568 22 O 6.105057 6.558056 7.602087 7.163802 7.225902 21 22 21 O 0.000000 22 O 1.300625 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.957679 -0.586532 -2.079891 2 6 0 2.132835 -1.013856 -1.092663 3 1 0 1.478348 -1.874321 -0.960463 4 1 0 3.164847 -1.359173 -1.047749 5 6 0 1.897255 0.031432 -0.012518 6 6 0 0.503831 0.668361 -0.129999 7 1 0 0.447368 1.145544 -1.111251 8 1 0 0.438046 1.471491 0.612478 9 6 0 -0.680696 -0.275186 0.054003 10 1 0 -0.652467 -0.740014 1.040543 11 1 0 -0.646246 -1.077620 -0.684014 12 6 0 -1.986267 0.471194 -0.096538 13 1 0 -2.104132 1.254660 0.652691 14 1 0 -2.101960 0.905502 -1.089911 15 6 0 2.134106 -0.560974 1.374330 16 1 0 1.474054 -1.405688 1.570506 17 1 0 1.962219 0.188562 2.150671 18 1 0 3.163865 -0.907348 1.452961 19 8 0 2.867753 1.047702 -0.267130 20 1 0 2.800576 1.716827 0.415935 21 8 0 -3.063463 -0.474838 0.092528 22 8 0 -4.227863 0.094921 -0.013173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0531830 0.5713819 0.5670392 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.3508009991 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.3363467959 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000039 0.000011 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -462.044925021 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 1 -0.000000397 0.000002271 0.000000168 2 6 -0.000007063 -0.000005091 -0.000004620 3 1 -0.000004697 -0.000005031 0.000000582 4 1 0.000001329 0.000001592 -0.000002250 5 6 0.000021793 0.000020448 0.000007910 6 6 -0.000004400 -0.000009303 -0.000001456 7 1 0.000001806 -0.000000248 0.000001583 8 1 0.000002867 0.000001393 -0.000002705 9 6 0.000002141 0.000003714 0.000000621 10 1 0.000000301 0.000000231 -0.000000063 11 1 0.000000446 -0.000002953 0.000000828 12 6 0.000003727 -0.000018675 -0.000009171 13 1 -0.000002925 0.000004837 0.000002021 14 1 0.000001380 0.000004914 0.000003686 15 6 -0.000005354 -0.000003933 0.000001514 16 1 -0.000001562 -0.000000732 0.000000886 17 1 -0.000001161 0.000003319 0.000000189 18 1 0.000003098 0.000000284 0.000001433 19 8 -0.000010695 -0.000010679 0.000003852 20 1 0.000001814 0.000006252 -0.000009163 21 8 0.000023477 0.000000663 0.000007133 22 8 -0.000025925 0.000006727 -0.000002978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025925 RMS 0.000007355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025890 RMS 0.000003901 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.62D-08 DEPred=-3.62D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.93D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.00290 0.00356 0.00437 0.00472 Eigenvalues --- 0.00607 0.01081 0.03250 0.03746 0.04379 Eigenvalues --- 0.04839 0.04891 0.05168 0.05309 0.05438 Eigenvalues --- 0.05527 0.05623 0.05724 0.06596 0.07246 Eigenvalues --- 0.08050 0.08897 0.11200 0.11947 0.12638 Eigenvalues --- 0.13543 0.15867 0.15987 0.16000 0.16019 Eigenvalues --- 0.16046 0.16259 0.16335 0.16751 0.17612 Eigenvalues --- 0.21791 0.22283 0.22929 0.26328 0.27702 Eigenvalues --- 0.29281 0.29474 0.30101 0.30677 0.33619 Eigenvalues --- 0.33953 0.33991 0.34086 0.34206 0.34231 Eigenvalues --- 0.34309 0.34322 0.34347 0.34374 0.34464 Eigenvalues --- 0.34839 0.36593 0.40756 0.53634 0.56424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.45697603D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95527 0.05171 -0.01192 0.00143 0.00351 Iteration 1 RMS(Cart)= 0.00017859 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00000 0.00000 -0.00001 -0.00001 2.05962 R2 2.05818 -0.00001 0.00000 -0.00002 -0.00002 2.05816 R3 2.05825 0.00000 0.00000 -0.00001 -0.00001 2.05824 R4 2.87514 0.00000 -0.00001 0.00001 0.00001 2.87515 R5 2.90374 0.00001 0.00000 0.00002 0.00001 2.90375 R6 2.88478 0.00000 -0.00001 0.00003 0.00002 2.88480 R7 2.69874 0.00001 0.00000 0.00001 0.00001 2.69875 R8 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R9 2.07062 0.00000 0.00000 -0.00001 -0.00001 2.07061 R10 2.88283 0.00000 0.00000 -0.00001 -0.00001 2.88282 R11 2.06155 0.00000 0.00000 -0.00001 -0.00001 2.06154 R12 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06122 R13 2.85609 0.00000 0.00000 0.00001 0.00000 2.85609 R14 2.06063 0.00000 0.00000 -0.00001 -0.00001 2.06062 R15 2.06041 -0.00001 0.00000 -0.00002 -0.00002 2.06038 R16 2.73265 0.00000 0.00001 -0.00003 -0.00002 2.73263 R17 2.05945 0.00000 0.00000 -0.00001 -0.00001 2.05944 R18 2.06496 0.00000 0.00000 -0.00001 -0.00001 2.06495 R19 2.05847 0.00000 0.00000 -0.00001 -0.00002 2.05845 R20 1.81140 -0.00001 0.00000 -0.00002 -0.00002 1.81137 R21 2.45782 -0.00003 0.00000 -0.00001 -0.00001 2.45782 A1 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A2 1.89012 0.00000 0.00000 -0.00001 -0.00001 1.89012 A3 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 A4 1.89009 0.00000 0.00000 -0.00001 -0.00001 1.89008 A5 1.94289 0.00000 0.00000 -0.00001 -0.00001 1.94288 A6 1.91267 0.00000 0.00000 0.00001 0.00001 1.91268 A7 1.95079 0.00000 0.00001 0.00001 0.00002 1.95081 A8 1.93299 0.00000 0.00000 0.00003 0.00003 1.93302 A9 1.83082 -0.00001 -0.00001 -0.00004 -0.00005 1.83078 A10 1.95089 0.00000 0.00000 0.00002 0.00002 1.95092 A11 1.88352 0.00000 0.00000 -0.00002 -0.00003 1.88349 A12 1.90995 0.00000 -0.00001 0.00000 -0.00001 1.90994 A13 1.87189 0.00000 0.00000 0.00002 0.00002 1.87190 A14 1.88226 0.00000 0.00000 0.00001 0.00001 1.88227 A15 2.02476 0.00000 0.00000 0.00001 0.00002 2.02477 A16 1.86016 0.00000 0.00000 -0.00001 -0.00001 1.86015 A17 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A18 1.90180 0.00000 -0.00001 -0.00003 -0.00003 1.90177 A19 1.93106 0.00000 0.00000 -0.00001 -0.00001 1.93105 A20 1.92717 0.00000 0.00000 0.00001 0.00001 1.92718 A21 1.93187 0.00000 0.00000 0.00001 0.00001 1.93188 A22 1.87297 0.00000 0.00000 0.00001 0.00001 1.87298 A23 1.89953 0.00000 0.00000 -0.00001 -0.00001 1.89952 A24 1.89990 0.00000 0.00000 -0.00001 -0.00001 1.89989 A25 1.96032 0.00000 0.00000 -0.00003 -0.00003 1.96029 A26 1.95964 0.00000 0.00000 0.00000 0.00000 1.95965 A27 1.88324 0.00000 0.00000 -0.00001 -0.00001 1.88323 A28 1.90533 0.00000 0.00001 0.00003 0.00003 1.90537 A29 1.87517 0.00000 -0.00001 0.00001 0.00000 1.87517 A30 1.87619 0.00000 -0.00001 0.00001 0.00000 1.87620 A31 1.95019 0.00000 0.00000 0.00001 0.00000 1.95019 A32 1.93355 0.00000 0.00000 0.00002 0.00002 1.93356 A33 1.91309 0.00000 0.00000 0.00001 0.00001 1.91310 A34 1.88442 0.00000 0.00000 -0.00001 -0.00001 1.88441 A35 1.88924 0.00000 0.00000 -0.00001 -0.00001 1.88923 A36 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A37 1.89872 0.00000 -0.00001 0.00003 0.00002 1.89874 A38 1.94946 -0.00002 0.00001 -0.00006 -0.00006 1.94941 D1 0.94913 0.00000 -0.00003 -0.00007 -0.00009 0.94904 D2 3.13690 0.00000 -0.00001 -0.00001 -0.00002 3.13687 D3 -1.08739 0.00000 -0.00003 -0.00002 -0.00004 -1.08743 D4 -1.16309 0.00000 -0.00002 -0.00007 -0.00010 -1.16319 D5 1.02468 0.00000 -0.00001 -0.00002 -0.00003 1.02465 D6 3.08358 0.00000 -0.00003 -0.00002 -0.00005 3.08353 D7 3.02970 0.00000 -0.00003 -0.00006 -0.00008 3.02962 D8 -1.06572 0.00000 -0.00001 0.00000 -0.00002 -1.06573 D9 0.99319 0.00000 -0.00003 -0.00001 -0.00004 0.99315 D10 -1.05228 0.00000 0.00005 0.00019 0.00024 -1.05204 D11 -3.04976 0.00000 0.00004 0.00019 0.00024 -3.04953 D12 1.09576 0.00000 0.00005 0.00021 0.00026 1.09602 D13 3.05307 0.00000 0.00003 0.00013 0.00016 3.05323 D14 1.05558 0.00000 0.00003 0.00013 0.00016 1.05574 D15 -1.08208 0.00000 0.00003 0.00015 0.00019 -1.08190 D16 0.95208 0.00000 0.00004 0.00013 0.00017 0.95226 D17 -1.04540 0.00000 0.00004 0.00013 0.00017 -1.04523 D18 3.10012 0.00000 0.00005 0.00015 0.00020 3.10032 D19 -1.03672 0.00000 -0.00001 -0.00004 -0.00005 -1.03677 D20 -3.13872 0.00000 0.00000 -0.00005 -0.00005 -3.13877 D21 1.05754 0.00000 -0.00001 -0.00005 -0.00005 1.05749 D22 1.15098 0.00000 0.00001 0.00001 0.00002 1.15101 D23 -0.95101 0.00000 0.00001 0.00000 0.00002 -0.95099 D24 -3.03794 0.00000 0.00001 0.00000 0.00002 -3.03792 D25 -3.04673 0.00000 0.00001 -0.00001 0.00000 -3.04673 D26 1.13446 0.00000 0.00001 -0.00001 -0.00001 1.13446 D27 -0.95247 0.00000 0.00001 -0.00001 -0.00001 -0.95247 D28 -3.08722 0.00000 0.00002 -0.00025 -0.00023 -3.08745 D29 1.11376 0.00000 0.00001 -0.00023 -0.00022 1.11355 D30 -1.01273 0.00000 0.00001 -0.00024 -0.00022 -1.01296 D31 1.04267 0.00000 -0.00004 0.00008 0.00005 1.04271 D32 -1.02829 0.00000 -0.00004 0.00007 0.00003 -1.02826 D33 -3.13335 0.00000 -0.00004 0.00007 0.00003 -3.13332 D34 -3.11572 0.00000 -0.00003 0.00011 0.00008 -3.11564 D35 1.09651 0.00000 -0.00004 0.00010 0.00006 1.09658 D36 -1.00855 0.00000 -0.00004 0.00010 0.00006 -1.00849 D37 -1.08467 0.00000 -0.00004 0.00008 0.00005 -1.08462 D38 3.12757 0.00000 -0.00004 0.00007 0.00003 3.12760 D39 1.02250 0.00000 -0.00004 0.00007 0.00003 1.02254 D40 -1.07496 0.00000 -0.00001 0.00018 0.00017 -1.07480 D41 1.08028 0.00000 0.00000 0.00019 0.00019 1.08047 D42 -3.13850 0.00000 -0.00001 0.00019 0.00019 -3.13832 D43 1.05084 0.00000 -0.00001 0.00017 0.00015 1.05099 D44 -3.07710 0.00000 0.00000 0.00018 0.00018 -3.07693 D45 -1.01270 0.00000 -0.00001 0.00018 0.00018 -1.01252 D46 3.08701 0.00000 -0.00001 0.00016 0.00015 3.08716 D47 -1.04093 0.00000 0.00000 0.00017 0.00018 -1.04076 D48 1.02347 0.00000 -0.00001 0.00018 0.00018 1.02364 D49 3.13403 0.00000 -0.00003 0.00054 0.00051 3.13453 D50 1.01665 0.00001 -0.00004 0.00058 0.00055 1.01720 D51 -1.03201 0.00000 -0.00004 0.00054 0.00051 -1.03150 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-6.915261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4281 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0957 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5255 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5114 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4461 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0927 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8521 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2961 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4143 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2943 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3191 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.588 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.7719 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7523 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.8985 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.778 -DE/DX = 0.0 ! ! A11 A(6,5,19) 107.9176 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.4319 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2512 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8458 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.01 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5792 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.775 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.9653 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6414 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.4188 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.688 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.3131 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.8351 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.856 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3183 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2792 -DE/DX = 0.0 ! ! A27 A(9,12,21) 107.9016 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1675 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.4392 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.498 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.7374 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7841 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.612 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.9691 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2457 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3929 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7887 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.6961 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.3811 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.7309 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.3026 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.6402 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.7096 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.676 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.5891 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.0611 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.9054 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.2912 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -174.7386 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 62.7822 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.9278 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.4803 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.9989 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.5502 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.8972 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 177.6236 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.3998 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.8351 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.5927 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.9465 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.4888 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.061 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.5648 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.9998 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.5723 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -176.8847 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 63.814 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -58.0254 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.7403 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -58.9165 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -179.5276 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.5177 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.8255 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -57.7857 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -62.1469 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.1963 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.5851 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -61.5908 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 61.8955 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -179.823 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 60.2087 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -176.305 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -58.0235 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 176.8726 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -59.6411 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 58.6404 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 179.5666 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 58.2497 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -59.1296 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.964379 0.588139 -2.078651 2 6 0 -2.140608 1.013081 -1.090587 3 1 0 -1.487544 1.874302 -0.956292 4 1 0 -3.173186 1.356659 -1.045352 5 6 0 -1.903795 -0.034129 -0.012574 6 6 0 -0.509312 -0.668589 -0.130850 7 1 0 -0.451699 -1.143591 -1.113093 8 1 0 -0.442545 -1.473192 0.609941 9 6 0 0.673638 0.276448 0.055636 10 1 0 0.644276 0.739129 1.043151 11 1 0 0.638205 1.080396 -0.680685 12 6 0 1.980455 -0.467531 -0.095968 13 1 0 2.099268 -1.252403 0.651638 14 1 0 2.097235 -0.899539 -1.090217 15 6 0 -2.142142 0.554945 1.375436 16 1 0 -1.483513 1.400289 1.573676 17 1 0 -1.969371 -0.195967 2.150249 18 1 0 -3.172482 0.899512 1.454390 19 8 0 -2.872573 -1.051397 -0.269739 20 1 0 -2.804603 -1.721867 0.411927 21 8 0 3.056069 0.479808 0.095544 22 8 0 4.221416 -0.087872 -0.010902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089909 0.000000 3 H 1.772365 1.089142 0.000000 4 H 1.766223 1.089179 1.765581 0.000000 5 C 2.158601 1.521459 2.169326 2.147621 0.000000 6 C 2.736880 2.531843 2.846855 3.469030 1.536591 7 H 2.493870 2.739370 3.194564 3.696259 2.133221 8 H 3.713972 3.457855 3.840680 4.266667 2.143287 9 C 3.407560 3.126729 2.871905 4.144525 2.596973 10 H 4.071059 3.519015 3.135450 4.395020 2.864463 11 H 2.995007 2.809689 2.285838 3.838751 2.854873 12 C 4.539514 4.490505 4.272161 5.548786 3.909245 13 H 5.230229 5.113151 5.022643 6.122561 4.236730 14 H 4.436992 4.649455 4.534620 5.733218 4.233024 15 C 3.458817 2.508218 2.757926 2.750639 1.526561 16 H 3.772308 2.771281 2.573993 3.117083 2.179537 17 H 4.300982 3.463255 3.764143 3.751224 2.169861 18 H 3.746845 2.748558 3.098487 2.541199 2.152495 19 O 2.604815 2.339152 3.308984 2.547681 1.428110 20 H 3.499297 3.190357 4.066829 3.425907 1.959622 21 O 5.472088 5.356933 4.867791 6.393288 4.987591 22 O 6.557182 6.546233 6.110328 7.605057 6.125447 6 7 8 9 10 6 C 0.000000 7 H 1.092587 0.000000 8 H 1.095726 1.754300 0.000000 9 C 1.525530 2.156112 2.148106 0.000000 10 H 2.165805 3.065156 2.502641 1.090927 0.000000 11 H 2.162883 2.514157 3.058521 1.090760 1.757303 12 C 2.498116 2.721576 2.716725 1.511377 2.130493 13 H 2.785286 3.103796 2.551725 2.173712 2.497295 14 H 2.787080 2.560694 3.109679 2.173144 3.057382 15 C 2.536152 3.454765 2.754623 3.122186 2.812198 16 H 2.852145 3.841183 3.204573 2.867187 2.290431 17 H 2.749283 3.721656 2.516952 3.405301 2.988514 18 H 3.473385 4.262499 3.714212 4.139729 3.842197 19 O 2.398090 2.565225 2.618546 3.800612 4.159073 20 H 2.583091 2.862909 2.383351 4.027203 4.283656 21 O 3.752600 4.049773 4.039692 2.391427 2.604218 22 O 4.767747 4.916032 4.904803 3.567056 3.819802 11 12 13 14 15 11 H 0.000000 12 C 2.130636 0.000000 13 H 3.058061 1.090438 0.000000 14 H 2.493317 1.090320 1.777238 0.000000 15 C 3.497722 4.495141 4.666899 5.115397 0.000000 16 H 3.112260 4.274990 4.552279 5.020686 1.089815 17 H 4.054966 4.551963 4.462703 5.247182 1.092728 18 H 4.371796 5.552043 5.750348 6.122216 1.089294 19 O 4.127830 4.891112 5.060488 5.039369 2.412564 20 H 4.571587 4.972735 4.932120 5.192367 2.559507 21 O 2.609464 1.446054 2.055544 2.056207 5.353985 22 O 3.827905 2.274485 2.509702 2.517115 6.544464 16 17 18 19 20 16 H 0.000000 17 H 1.765369 0.000000 18 H 1.765679 1.769681 0.000000 19 O 3.367258 2.721006 2.620804 0.000000 20 H 3.583685 2.459217 2.844942 0.958550 0.000000 21 O 4.862094 5.471154 6.388854 6.134070 6.268568 22 O 6.105057 6.558056 7.602087 7.163802 7.225902 21 22 21 O 0.000000 22 O 1.300625 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.957679 -0.586532 -2.079891 2 6 0 2.132835 -1.013856 -1.092663 3 1 0 1.478348 -1.874321 -0.960463 4 1 0 3.164847 -1.359173 -1.047749 5 6 0 1.897255 0.031432 -0.012518 6 6 0 0.503831 0.668361 -0.129999 7 1 0 0.447368 1.145544 -1.111251 8 1 0 0.438046 1.471491 0.612478 9 6 0 -0.680696 -0.275186 0.054003 10 1 0 -0.652467 -0.740014 1.040543 11 1 0 -0.646246 -1.077620 -0.684014 12 6 0 -1.986267 0.471194 -0.096538 13 1 0 -2.104132 1.254660 0.652691 14 1 0 -2.101960 0.905502 -1.089911 15 6 0 2.134106 -0.560974 1.374330 16 1 0 1.474054 -1.405688 1.570506 17 1 0 1.962219 0.188562 2.150671 18 1 0 3.163865 -0.907348 1.452961 19 8 0 2.867753 1.047702 -0.267130 20 1 0 2.800576 1.716827 0.415935 21 8 0 -3.063463 -0.474838 0.092528 22 8 0 -4.227863 0.094921 -0.013173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0531830 0.5713819 0.5670392 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37593 -19.32272 -19.25660 -10.35537 -10.35464 Alpha occ. eigenvalues -- -10.30531 -10.29882 -10.28370 -10.27823 -1.31011 Alpha occ. eigenvalues -- -1.13551 -0.99405 -0.91949 -0.86504 -0.80155 Alpha occ. eigenvalues -- -0.78439 -0.72558 -0.66982 -0.62807 -0.62006 Alpha occ. eigenvalues -- -0.59806 -0.57603 -0.56554 -0.54617 -0.53909 Alpha occ. eigenvalues -- -0.50146 -0.49087 -0.47858 -0.47207 -0.46576 Alpha occ. eigenvalues -- -0.44863 -0.43972 -0.43551 -0.41073 -0.37472 Alpha occ. eigenvalues -- -0.36712 -0.36298 Alpha virt. eigenvalues -- 0.02523 0.03394 0.03600 0.04148 0.05079 Alpha virt. eigenvalues -- 0.05183 0.05446 0.05868 0.06409 0.07416 Alpha virt. eigenvalues -- 0.07875 0.08087 0.09300 0.09706 0.10482 Alpha virt. eigenvalues -- 0.10799 0.11144 0.11585 0.11916 0.12429 Alpha virt. eigenvalues -- 0.12604 0.13222 0.13494 0.13815 0.13923 Alpha virt. eigenvalues -- 0.14617 0.15008 0.15293 0.16431 0.16633 Alpha virt. eigenvalues -- 0.17308 0.17399 0.17747 0.18362 0.18852 Alpha virt. eigenvalues -- 0.18976 0.20428 0.20653 0.21195 0.21315 Alpha virt. eigenvalues -- 0.21660 0.22173 0.23045 0.23476 0.23818 Alpha virt. eigenvalues -- 0.24225 0.24743 0.25109 0.25464 0.26021 Alpha virt. eigenvalues -- 0.26191 0.26987 0.27702 0.28297 0.28403 Alpha virt. eigenvalues -- 0.28858 0.29301 0.29699 0.30199 0.30613 Alpha virt. eigenvalues -- 0.31326 0.31994 0.32426 0.32597 0.33012 Alpha virt. eigenvalues -- 0.33552 0.34277 0.34536 0.34901 0.35491 Alpha virt. eigenvalues -- 0.35634 0.35922 0.36301 0.36691 0.37227 Alpha virt. eigenvalues -- 0.37479 0.37830 0.38348 0.38758 0.39154 Alpha virt. eigenvalues -- 0.39775 0.39840 0.40413 0.41016 0.41462 Alpha virt. eigenvalues -- 0.41641 0.42255 0.42525 0.43284 0.43952 Alpha virt. eigenvalues -- 0.44525 0.44580 0.45037 0.45230 0.45894 Alpha virt. eigenvalues -- 0.46833 0.47228 0.48038 0.48445 0.48891 Alpha virt. eigenvalues -- 0.49340 0.49702 0.50263 0.50551 0.51669 Alpha virt. eigenvalues -- 0.51729 0.51908 0.52446 0.52776 0.53040 Alpha virt. eigenvalues -- 0.53847 0.54293 0.55147 0.55338 0.56308 Alpha virt. eigenvalues -- 0.56950 0.57689 0.58039 0.58334 0.58994 Alpha virt. eigenvalues -- 0.59310 0.59803 0.60644 0.60883 0.61738 Alpha virt. eigenvalues -- 0.62371 0.62979 0.63412 0.63936 0.65009 Alpha virt. eigenvalues -- 0.65877 0.66195 0.66348 0.67209 0.68126 Alpha virt. eigenvalues -- 0.68548 0.69003 0.70199 0.70499 0.71391 Alpha virt. eigenvalues -- 0.71707 0.72724 0.72912 0.73007 0.74244 Alpha virt. eigenvalues -- 0.75340 0.75741 0.76237 0.76929 0.77354 Alpha virt. eigenvalues -- 0.78223 0.78509 0.79037 0.79378 0.80569 Alpha virt. eigenvalues -- 0.80900 0.81672 0.81838 0.82320 0.82878 Alpha virt. eigenvalues -- 0.83500 0.84295 0.84804 0.85103 0.85973 Alpha virt. eigenvalues -- 0.86033 0.87134 0.87689 0.88739 0.88997 Alpha virt. eigenvalues -- 0.89536 0.89621 0.90650 0.90881 0.91325 Alpha virt. eigenvalues -- 0.92070 0.92247 0.93021 0.93601 0.94170 Alpha virt. eigenvalues -- 0.94671 0.95001 0.95375 0.96239 0.96958 Alpha virt. eigenvalues -- 0.98014 0.98882 0.99218 0.99927 1.00660 Alpha virt. eigenvalues -- 1.01832 1.01963 1.02830 1.03307 1.03704 Alpha virt. eigenvalues -- 1.04828 1.04987 1.06481 1.06841 1.06946 Alpha virt. eigenvalues -- 1.07359 1.08024 1.08801 1.09142 1.09963 Alpha virt. eigenvalues -- 1.10172 1.10669 1.11308 1.11941 1.12968 Alpha virt. eigenvalues -- 1.13327 1.13611 1.13956 1.15530 1.15800 Alpha virt. eigenvalues -- 1.16669 1.17426 1.17940 1.18636 1.19385 Alpha virt. eigenvalues -- 1.20008 1.21070 1.21921 1.22469 1.23185 Alpha virt. eigenvalues -- 1.23688 1.24341 1.24744 1.25932 1.27211 Alpha virt. eigenvalues -- 1.27634 1.28464 1.29395 1.30112 1.30383 Alpha virt. eigenvalues -- 1.31292 1.31881 1.32942 1.33848 1.34071 Alpha virt. eigenvalues -- 1.35976 1.36292 1.37081 1.38350 1.39227 Alpha virt. eigenvalues -- 1.39355 1.40877 1.41104 1.41388 1.42063 Alpha virt. eigenvalues -- 1.42610 1.43167 1.43540 1.44239 1.44834 Alpha virt. eigenvalues -- 1.46560 1.46900 1.47346 1.48301 1.49050 Alpha virt. eigenvalues -- 1.49565 1.50669 1.51299 1.51835 1.52883 Alpha virt. eigenvalues -- 1.53809 1.54805 1.54838 1.55942 1.57003 Alpha virt. eigenvalues -- 1.57522 1.57871 1.58742 1.59023 1.59746 Alpha virt. eigenvalues -- 1.60481 1.60628 1.61446 1.62161 1.63357 Alpha virt. eigenvalues -- 1.63856 1.64156 1.64340 1.64887 1.65897 Alpha virt. eigenvalues -- 1.66401 1.66904 1.67406 1.67571 1.68724 Alpha virt. eigenvalues -- 1.69866 1.70574 1.70971 1.71783 1.72196 Alpha virt. eigenvalues -- 1.72943 1.73417 1.74096 1.74506 1.75343 Alpha virt. eigenvalues -- 1.76709 1.77411 1.78662 1.79321 1.80087 Alpha virt. eigenvalues -- 1.81056 1.81598 1.81969 1.83160 1.83875 Alpha virt. eigenvalues -- 1.84162 1.85042 1.85943 1.87063 1.87267 Alpha virt. eigenvalues -- 1.89484 1.91027 1.91116 1.91728 1.92500 Alpha virt. eigenvalues -- 1.93365 1.95149 1.95155 1.96090 1.97999 Alpha virt. eigenvalues -- 1.98706 1.99219 1.99862 2.00652 2.00816 Alpha virt. eigenvalues -- 2.02145 2.02914 2.03847 2.04365 2.04519 Alpha virt. eigenvalues -- 2.06048 2.06579 2.07127 2.08838 2.09322 Alpha virt. eigenvalues -- 2.09749 2.10918 2.12258 2.12646 2.14073 Alpha virt. eigenvalues -- 2.14691 2.15540 2.16589 2.17504 2.18413 Alpha virt. eigenvalues -- 2.19161 2.19706 2.20216 2.21433 2.21956 Alpha virt. eigenvalues -- 2.22869 2.24028 2.25284 2.27305 2.28188 Alpha virt. eigenvalues -- 2.29111 2.30264 2.31947 2.32714 2.33827 Alpha virt. eigenvalues -- 2.34783 2.35501 2.36232 2.37444 2.38082 Alpha virt. eigenvalues -- 2.39530 2.39764 2.41883 2.42135 2.43592 Alpha virt. eigenvalues -- 2.44907 2.46594 2.47688 2.48832 2.50893 Alpha virt. eigenvalues -- 2.52934 2.55998 2.56542 2.60249 2.62301 Alpha virt. eigenvalues -- 2.62696 2.64061 2.65083 2.66849 2.69287 Alpha virt. eigenvalues -- 2.70341 2.72531 2.72990 2.74926 2.75890 Alpha virt. eigenvalues -- 2.79283 2.79885 2.81523 2.84182 2.87186 Alpha virt. eigenvalues -- 2.88579 2.89699 2.91573 2.94526 2.97302 Alpha virt. eigenvalues -- 2.99474 3.02827 3.03246 3.04708 3.05098 Alpha virt. eigenvalues -- 3.08507 3.09237 3.11132 3.16978 3.18883 Alpha virt. eigenvalues -- 3.20372 3.21973 3.24314 3.26392 3.29819 Alpha virt. eigenvalues -- 3.30793 3.31317 3.31841 3.33817 3.35915 Alpha virt. eigenvalues -- 3.36329 3.36758 3.38159 3.38766 3.39514 Alpha virt. eigenvalues -- 3.41712 3.43014 3.44825 3.46524 3.48722 Alpha virt. eigenvalues -- 3.50089 3.50562 3.51095 3.51590 3.53304 Alpha virt. eigenvalues -- 3.54226 3.55106 3.55839 3.57569 3.57801 Alpha virt. eigenvalues -- 3.59627 3.59898 3.61256 3.61663 3.62548 Alpha virt. eigenvalues -- 3.64114 3.66512 3.66767 3.67494 3.68862 Alpha virt. eigenvalues -- 3.70777 3.71215 3.72850 3.73744 3.74772 Alpha virt. eigenvalues -- 3.75158 3.76329 3.76911 3.77376 3.79587 Alpha virt. eigenvalues -- 3.80023 3.80651 3.83215 3.83327 3.85015 Alpha virt. eigenvalues -- 3.85395 3.86280 3.87553 3.88934 3.89616 Alpha virt. eigenvalues -- 3.90678 3.91772 3.92040 3.93887 3.94337 Alpha virt. eigenvalues -- 3.97196 3.97866 3.98557 4.00048 4.00950 Alpha virt. eigenvalues -- 4.02138 4.03764 4.04471 4.05487 4.06593 Alpha virt. eigenvalues -- 4.08532 4.08807 4.10846 4.12050 4.12822 Alpha virt. eigenvalues -- 4.14705 4.15751 4.16176 4.17499 4.18499 Alpha virt. eigenvalues -- 4.19608 4.22051 4.23341 4.25175 4.25853 Alpha virt. eigenvalues -- 4.26540 4.27189 4.27907 4.31440 4.35227 Alpha virt. eigenvalues -- 4.35534 4.36438 4.38574 4.39902 4.40764 Alpha virt. eigenvalues -- 4.43182 4.44525 4.45659 4.46529 4.47390 Alpha virt. eigenvalues -- 4.48380 4.49388 4.51406 4.52483 4.53082 Alpha virt. eigenvalues -- 4.53867 4.57546 4.57603 4.58989 4.60288 Alpha virt. eigenvalues -- 4.61183 4.62989 4.65131 4.65756 4.66390 Alpha virt. eigenvalues -- 4.67220 4.67761 4.69400 4.71200 4.72155 Alpha virt. eigenvalues -- 4.73702 4.74251 4.76658 4.78141 4.80356 Alpha virt. eigenvalues -- 4.81019 4.83691 4.84613 4.87461 4.87690 Alpha virt. eigenvalues -- 4.88762 4.89173 4.91398 4.92694 4.93988 Alpha virt. eigenvalues -- 4.96284 4.97224 4.98594 4.99331 5.01026 Alpha virt. eigenvalues -- 5.02231 5.05076 5.06280 5.06473 5.09133 Alpha virt. eigenvalues -- 5.10131 5.12375 5.14327 5.15191 5.16380 Alpha virt. eigenvalues -- 5.16455 5.16731 5.20013 5.20726 5.23505 Alpha virt. eigenvalues -- 5.24350 5.26938 5.29349 5.30188 5.31056 Alpha virt. eigenvalues -- 5.32266 5.33231 5.34626 5.35950 5.36183 Alpha virt. eigenvalues -- 5.40310 5.41839 5.42968 5.45056 5.45902 Alpha virt. eigenvalues -- 5.46951 5.47287 5.49492 5.52771 5.53675 Alpha virt. eigenvalues -- 5.54735 5.58053 5.62191 5.62397 5.63756 Alpha virt. eigenvalues -- 5.64756 5.67973 5.69088 5.74918 5.78040 Alpha virt. eigenvalues -- 5.82284 5.83870 5.86203 5.88168 5.89530 Alpha virt. eigenvalues -- 5.91295 5.93155 5.95278 5.95998 5.97129 Alpha virt. eigenvalues -- 5.97902 5.99941 6.01542 6.07986 6.09988 Alpha virt. eigenvalues -- 6.12219 6.15827 6.17763 6.19245 6.22003 Alpha virt. eigenvalues -- 6.22779 6.31487 6.38716 6.38787 6.43331 Alpha virt. eigenvalues -- 6.44918 6.47585 6.57396 6.59521 6.59987 Alpha virt. eigenvalues -- 6.60692 6.64714 6.66364 6.67230 6.67907 Alpha virt. eigenvalues -- 6.68566 6.71472 6.71981 6.77572 6.79109 Alpha virt. eigenvalues -- 6.79289 6.87445 6.91573 6.93147 7.05438 Alpha virt. eigenvalues -- 7.06515 7.14596 7.16737 7.18255 7.24114 Alpha virt. eigenvalues -- 7.24762 7.25710 7.33315 7.35329 7.43901 Alpha virt. eigenvalues -- 7.54871 7.64333 7.77088 7.94387 7.95505 Alpha virt. eigenvalues -- 8.25348 8.32271 13.16523 14.51725 16.62158 Alpha virt. eigenvalues -- 17.39451 17.62351 17.74243 18.09466 18.37025 Alpha virt. eigenvalues -- 19.49608 Beta occ. eigenvalues -- -19.36709 -19.30588 -19.25660 -10.35537 -10.35500 Beta occ. eigenvalues -- -10.30531 -10.29884 -10.28370 -10.27823 -1.28181 Beta occ. eigenvalues -- -1.13552 -0.96796 -0.91421 -0.85843 -0.80154 Beta occ. eigenvalues -- -0.77693 -0.72297 -0.66944 -0.61065 -0.60456 Beta occ. eigenvalues -- -0.59041 -0.56701 -0.55069 -0.54478 -0.52632 Beta occ. eigenvalues -- -0.48991 -0.48413 -0.47456 -0.46955 -0.45415 Beta occ. eigenvalues -- -0.44619 -0.43784 -0.43135 -0.41048 -0.36889 Beta occ. eigenvalues -- -0.34922 Beta virt. eigenvalues -- -0.03298 0.02535 0.03402 0.03632 0.04177 Beta virt. eigenvalues -- 0.05145 0.05234 0.05446 0.05888 0.06444 Beta virt. eigenvalues -- 0.07532 0.07916 0.08121 0.09303 0.09713 Beta virt. eigenvalues -- 0.10519 0.10793 0.11186 0.11592 0.11940 Beta virt. eigenvalues -- 0.12514 0.12626 0.13241 0.13551 0.13868 Beta virt. eigenvalues -- 0.14091 0.14629 0.15017 0.15306 0.16577 Beta virt. eigenvalues -- 0.16802 0.17297 0.17409 0.17770 0.18441 Beta virt. eigenvalues -- 0.18884 0.19124 0.20484 0.20822 0.21297 Beta virt. eigenvalues -- 0.21623 0.22044 0.22192 0.23173 0.23536 Beta virt. eigenvalues -- 0.24003 0.24441 0.24910 0.25217 0.25655 Beta virt. eigenvalues -- 0.26064 0.26453 0.27069 0.27701 0.28325 Beta virt. eigenvalues -- 0.28418 0.28890 0.29379 0.29721 0.30350 Beta virt. eigenvalues -- 0.30672 0.31348 0.32011 0.32439 0.32630 Beta virt. eigenvalues -- 0.33085 0.33609 0.34311 0.34690 0.34951 Beta virt. eigenvalues -- 0.35503 0.35673 0.35998 0.36373 0.36746 Beta virt. eigenvalues -- 0.37259 0.37507 0.37850 0.38361 0.38788 Beta virt. eigenvalues -- 0.39210 0.39792 0.39861 0.40437 0.41045 Beta virt. eigenvalues -- 0.41491 0.41654 0.42263 0.42523 0.43309 Beta virt. eigenvalues -- 0.43989 0.44572 0.44603 0.45058 0.45351 Beta virt. eigenvalues -- 0.45909 0.46876 0.47240 0.48049 0.48452 Beta virt. eigenvalues -- 0.48929 0.49348 0.49761 0.50276 0.50569 Beta virt. eigenvalues -- 0.51698 0.51739 0.51927 0.52468 0.52791 Beta virt. eigenvalues -- 0.53049 0.53851 0.54306 0.55169 0.55422 Beta virt. eigenvalues -- 0.56355 0.56984 0.57700 0.58052 0.58347 Beta virt. eigenvalues -- 0.59071 0.59322 0.59888 0.60658 0.60901 Beta virt. eigenvalues -- 0.61756 0.62410 0.63012 0.63434 0.64136 Beta virt. eigenvalues -- 0.65184 0.65960 0.66230 0.66370 0.67221 Beta virt. eigenvalues -- 0.68206 0.68651 0.69030 0.70228 0.70549 Beta virt. eigenvalues -- 0.71460 0.71742 0.72901 0.73002 0.73121 Beta virt. eigenvalues -- 0.74269 0.75382 0.75769 0.76247 0.76959 Beta virt. eigenvalues -- 0.77399 0.78299 0.78747 0.79424 0.79549 Beta virt. eigenvalues -- 0.80598 0.80954 0.81720 0.82060 0.82361 Beta virt. eigenvalues -- 0.83030 0.83589 0.84404 0.84888 0.85235 Beta virt. eigenvalues -- 0.86035 0.86120 0.87203 0.87739 0.88757 Beta virt. eigenvalues -- 0.89020 0.89570 0.89643 0.90698 0.90969 Beta virt. eigenvalues -- 0.91425 0.92165 0.92276 0.93039 0.93620 Beta virt. eigenvalues -- 0.94228 0.94698 0.95059 0.95401 0.96285 Beta virt. eigenvalues -- 0.97006 0.98019 0.98930 0.99289 1.00055 Beta virt. eigenvalues -- 1.00712 1.01869 1.02040 1.02850 1.03479 Beta virt. eigenvalues -- 1.03714 1.04945 1.05048 1.06524 1.06895 Beta virt. eigenvalues -- 1.06961 1.07393 1.08109 1.08850 1.09174 Beta virt. eigenvalues -- 1.10044 1.10178 1.10814 1.11404 1.12002 Beta virt. eigenvalues -- 1.13082 1.13438 1.13656 1.13957 1.15553 Beta virt. eigenvalues -- 1.15914 1.16673 1.17436 1.17943 1.18657 Beta virt. eigenvalues -- 1.19426 1.20165 1.21108 1.21941 1.22672 Beta virt. eigenvalues -- 1.23267 1.23861 1.24363 1.24809 1.26046 Beta virt. eigenvalues -- 1.27219 1.27649 1.28493 1.29494 1.30212 Beta virt. eigenvalues -- 1.30426 1.31321 1.31912 1.32957 1.33999 Beta virt. eigenvalues -- 1.34361 1.36013 1.36582 1.37248 1.38443 Beta virt. eigenvalues -- 1.39303 1.39382 1.40939 1.41133 1.41516 Beta virt. eigenvalues -- 1.42157 1.42786 1.43265 1.43614 1.44260 Beta virt. eigenvalues -- 1.44908 1.46582 1.46964 1.47372 1.48349 Beta virt. eigenvalues -- 1.49099 1.49614 1.50700 1.51349 1.51872 Beta virt. eigenvalues -- 1.52943 1.53857 1.54835 1.54901 1.56019 Beta virt. eigenvalues -- 1.57055 1.57582 1.57915 1.58907 1.59067 Beta virt. eigenvalues -- 1.59790 1.60527 1.60676 1.61484 1.62212 Beta virt. eigenvalues -- 1.63385 1.63899 1.64267 1.64366 1.64915 Beta virt. eigenvalues -- 1.65934 1.66444 1.66938 1.67444 1.67615 Beta virt. eigenvalues -- 1.68809 1.69917 1.70615 1.71017 1.71810 Beta virt. eigenvalues -- 1.72209 1.73048 1.73515 1.74143 1.74536 Beta virt. eigenvalues -- 1.75388 1.76735 1.77483 1.78699 1.79457 Beta virt. eigenvalues -- 1.80125 1.81086 1.81657 1.82007 1.83240 Beta virt. eigenvalues -- 1.83897 1.84184 1.85130 1.85995 1.87173 Beta virt. eigenvalues -- 1.87287 1.89630 1.91047 1.91134 1.91792 Beta virt. eigenvalues -- 1.92666 1.93395 1.95213 1.95259 1.96130 Beta virt. eigenvalues -- 1.98093 1.98788 1.99305 2.00175 2.00805 Beta virt. eigenvalues -- 2.01109 2.02237 2.03132 2.04243 2.04546 Beta virt. eigenvalues -- 2.04842 2.06176 2.06949 2.07368 2.09633 Beta virt. eigenvalues -- 2.09816 2.10224 2.11216 2.12719 2.12940 Beta virt. eigenvalues -- 2.14157 2.15188 2.15944 2.17048 2.17777 Beta virt. eigenvalues -- 2.18584 2.19661 2.19887 2.20609 2.21612 Beta virt. eigenvalues -- 2.22165 2.23037 2.24383 2.25461 2.27582 Beta virt. eigenvalues -- 2.28406 2.29484 2.30458 2.32107 2.32923 Beta virt. eigenvalues -- 2.34100 2.35207 2.35617 2.36371 2.37635 Beta virt. eigenvalues -- 2.38200 2.39775 2.39927 2.42064 2.42343 Beta virt. eigenvalues -- 2.43710 2.45084 2.46704 2.47776 2.49076 Beta virt. eigenvalues -- 2.51159 2.53201 2.56057 2.56632 2.60373 Beta virt. eigenvalues -- 2.62412 2.63019 2.64240 2.65262 2.67313 Beta virt. eigenvalues -- 2.69575 2.70623 2.72832 2.73227 2.75119 Beta virt. eigenvalues -- 2.76115 2.79647 2.79957 2.81843 2.84815 Beta virt. eigenvalues -- 2.87279 2.88717 2.89751 2.91641 2.94711 Beta virt. eigenvalues -- 2.97518 2.99627 3.03152 3.03389 3.04856 Beta virt. eigenvalues -- 3.05312 3.08587 3.09319 3.11277 3.17148 Beta virt. eigenvalues -- 3.19304 3.22077 3.22238 3.24404 3.26435 Beta virt. eigenvalues -- 3.29972 3.30928 3.31459 3.32019 3.33957 Beta virt. eigenvalues -- 3.36084 3.36518 3.36886 3.38187 3.38882 Beta virt. eigenvalues -- 3.39562 3.41764 3.43064 3.44875 3.46551 Beta virt. eigenvalues -- 3.48792 3.50149 3.50575 3.51117 3.51621 Beta virt. eigenvalues -- 3.53361 3.54316 3.55188 3.55872 3.57602 Beta virt. eigenvalues -- 3.57834 3.59663 3.59933 3.61272 3.61727 Beta virt. eigenvalues -- 3.62613 3.64151 3.66560 3.66826 3.67507 Beta virt. eigenvalues -- 3.68886 3.70847 3.71255 3.72870 3.73815 Beta virt. eigenvalues -- 3.74834 3.75200 3.76359 3.76983 3.77419 Beta virt. eigenvalues -- 3.79593 3.80046 3.80741 3.83252 3.83359 Beta virt. eigenvalues -- 3.85135 3.85416 3.86312 3.87620 3.88984 Beta virt. eigenvalues -- 3.89659 3.90695 3.91814 3.92071 3.93943 Beta virt. eigenvalues -- 3.94398 3.97279 3.97915 3.98780 4.00076 Beta virt. eigenvalues -- 4.00979 4.02313 4.03795 4.04847 4.05531 Beta virt. eigenvalues -- 4.06635 4.08571 4.08847 4.10866 4.12083 Beta virt. eigenvalues -- 4.12895 4.15595 4.16011 4.16389 4.17928 Beta virt. eigenvalues -- 4.18709 4.19702 4.22109 4.23759 4.25225 Beta virt. eigenvalues -- 4.25979 4.26696 4.27330 4.27955 4.31496 Beta virt. eigenvalues -- 4.35266 4.35747 4.36919 4.39260 4.40138 Beta virt. eigenvalues -- 4.41184 4.43946 4.44929 4.45705 4.46829 Beta virt. eigenvalues -- 4.47462 4.48505 4.49516 4.51521 4.52797 Beta virt. eigenvalues -- 4.53562 4.54171 4.57770 4.58012 4.59032 Beta virt. eigenvalues -- 4.60540 4.61652 4.63932 4.65226 4.65791 Beta virt. eigenvalues -- 4.66415 4.67280 4.67835 4.69508 4.71477 Beta virt. eigenvalues -- 4.72319 4.73766 4.74376 4.76704 4.78233 Beta virt. eigenvalues -- 4.80455 4.81050 4.83770 4.84675 4.87516 Beta virt. eigenvalues -- 4.87698 4.88814 4.89212 4.91488 4.92814 Beta virt. eigenvalues -- 4.94138 4.96380 4.97409 4.98672 4.99459 Beta virt. eigenvalues -- 5.01057 5.02272 5.05090 5.06385 5.06536 Beta virt. eigenvalues -- 5.09216 5.10147 5.12424 5.14380 5.15235 Beta virt. eigenvalues -- 5.16457 5.16534 5.16749 5.20088 5.20733 Beta virt. eigenvalues -- 5.23589 5.24431 5.26978 5.29380 5.30209 Beta virt. eigenvalues -- 5.31101 5.32278 5.33265 5.34651 5.35956 Beta virt. eigenvalues -- 5.36212 5.40359 5.41875 5.43004 5.45095 Beta virt. eigenvalues -- 5.45933 5.46966 5.47333 5.49544 5.52784 Beta virt. eigenvalues -- 5.53699 5.54923 5.58103 5.62195 5.62418 Beta virt. eigenvalues -- 5.63797 5.64909 5.68077 5.69691 5.75103 Beta virt. eigenvalues -- 5.78118 5.82351 5.83941 5.87273 5.88332 Beta virt. eigenvalues -- 5.89643 5.91306 5.93188 5.95340 5.96884 Beta virt. eigenvalues -- 5.97516 5.98837 6.00946 6.01791 6.08045 Beta virt. eigenvalues -- 6.10261 6.12332 6.16087 6.21580 6.22638 Beta virt. eigenvalues -- 6.23376 6.24898 6.31961 6.38948 6.40986 Beta virt. eigenvalues -- 6.45161 6.46469 6.47718 6.58831 6.59941 Beta virt. eigenvalues -- 6.60644 6.62347 6.64853 6.66390 6.67795 Beta virt. eigenvalues -- 6.68596 6.69598 6.72018 6.77475 6.78947 Beta virt. eigenvalues -- 6.79400 6.82502 6.89249 6.95395 6.96357 Beta virt. eigenvalues -- 7.05480 7.06523 7.17595 7.18662 7.18997 Beta virt. eigenvalues -- 7.24513 7.25679 7.28341 7.34442 7.35481 Beta virt. eigenvalues -- 7.47093 7.54881 7.64339 7.78094 7.95217 Beta virt. eigenvalues -- 7.95883 8.26366 8.32279 13.19504 14.53159 Beta virt. eigenvalues -- 16.62159 17.39445 17.62356 17.74240 18.09464 Beta virt. eigenvalues -- 18.37016 19.49607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396774 0.452183 0.003150 -0.005313 -0.065155 -0.030454 2 C 0.452183 6.625643 0.357060 0.478030 -0.567376 -0.052491 3 H 0.003150 0.357060 0.375361 -0.013442 -0.060255 0.004475 4 H -0.005313 0.478030 -0.013442 0.448086 -0.091525 0.001221 5 C -0.065155 -0.567376 -0.060255 -0.091525 5.966664 -0.056379 6 C -0.030454 -0.052491 0.004475 0.001221 -0.056379 6.127032 7 H -0.025084 -0.053567 0.003369 -0.003101 -0.141965 0.417875 8 H 0.000734 0.030214 0.007183 -0.001500 -0.187374 0.401115 9 C 0.007744 -0.019723 -0.013545 -0.000943 0.101237 -0.057009 10 H 0.002385 0.008690 -0.005711 -0.002601 0.027520 -0.010152 11 H -0.004772 -0.016942 -0.027783 0.007833 0.007308 -0.003364 12 C 0.003553 -0.016535 0.002486 -0.001156 0.017596 -0.070889 13 H 0.000009 -0.010930 -0.002459 -0.000301 -0.003185 -0.031429 14 H 0.000906 0.010386 0.001676 0.000204 0.005590 -0.021187 15 C 0.015194 0.024645 -0.027820 -0.010090 -0.212914 -0.034770 16 H -0.002849 -0.017366 0.011511 -0.001070 0.016007 -0.023746 17 H 0.002254 0.010324 -0.004705 0.002606 -0.091502 -0.016672 18 H 0.000904 -0.021181 -0.002332 -0.021635 -0.058384 0.001550 19 O 0.024941 0.059884 0.009344 0.023938 -0.735399 0.124422 20 H -0.007614 -0.049756 -0.001150 -0.003911 0.046499 -0.002932 21 O -0.000080 0.002039 0.000831 -0.000038 -0.005132 -0.008843 22 O -0.000043 0.000030 0.000074 0.000005 0.000705 0.008989 7 8 9 10 11 12 1 H -0.025084 0.000734 0.007744 0.002385 -0.004772 0.003553 2 C -0.053567 0.030214 -0.019723 0.008690 -0.016942 -0.016535 3 H 0.003369 0.007183 -0.013545 -0.005711 -0.027783 0.002486 4 H -0.003101 -0.001500 -0.000943 -0.002601 0.007833 -0.001156 5 C -0.141965 -0.187374 0.101237 0.027520 0.007308 0.017596 6 C 0.417875 0.401115 -0.057009 -0.010152 -0.003364 -0.070889 7 H 0.549759 0.065306 -0.053148 -0.000534 -0.000193 -0.066660 8 H 0.065306 0.567045 -0.038235 -0.004755 0.001741 -0.074468 9 C -0.053148 -0.038235 5.893678 0.409068 0.398113 -0.270602 10 H -0.000534 -0.004755 0.409068 0.607079 -0.033906 -0.106052 11 H -0.000193 0.001741 0.398113 -0.033906 0.596651 -0.105652 12 C -0.066660 -0.074468 -0.270602 -0.106052 -0.105652 6.404796 13 H -0.017714 -0.010236 -0.026086 -0.080642 0.054596 0.348955 14 H -0.005591 -0.017470 -0.032810 0.051233 -0.082366 0.359612 15 C 0.001208 -0.050502 -0.027184 -0.037705 0.012180 0.000112 16 H 0.005958 0.007168 -0.008471 -0.028115 -0.004720 0.004916 17 H -0.003926 -0.031792 0.006028 -0.001963 0.002350 0.006976 18 H -0.000271 -0.003009 -0.003561 0.007987 -0.002994 -0.001066 19 O 0.036729 0.061233 -0.011894 -0.002965 -0.000619 -0.009438 20 H 0.015482 -0.022428 -0.000548 0.001104 0.000703 0.001055 21 O 0.004357 0.004791 -0.104156 -0.011333 -0.012937 0.085485 22 O 0.002036 0.002294 -0.030762 -0.001553 -0.000633 -0.118951 13 14 15 16 17 18 1 H 0.000009 0.000906 0.015194 -0.002849 0.002254 0.000904 2 C -0.010930 0.010386 0.024645 -0.017366 0.010324 -0.021181 3 H -0.002459 0.001676 -0.027820 0.011511 -0.004705 -0.002332 4 H -0.000301 0.000204 -0.010090 -0.001070 0.002606 -0.021635 5 C -0.003185 0.005590 -0.212914 0.016007 -0.091502 -0.058384 6 C -0.031429 -0.021187 -0.034770 -0.023746 -0.016672 0.001550 7 H -0.017714 -0.005591 0.001208 0.005958 -0.003926 -0.000271 8 H -0.010236 -0.017470 -0.050502 0.007168 -0.031792 -0.003009 9 C -0.026086 -0.032810 -0.027184 -0.008471 0.006028 -0.003561 10 H -0.080642 0.051233 -0.037705 -0.028115 -0.001963 0.007987 11 H 0.054596 -0.082366 0.012180 -0.004720 0.002350 -0.002994 12 C 0.348955 0.359612 0.000112 0.004916 0.006976 -0.001066 13 H 0.768799 -0.290714 0.016650 0.002296 0.001456 0.000296 14 H -0.290714 0.766311 -0.010316 -0.002492 0.000294 -0.000282 15 C 0.016650 -0.010316 6.466476 0.336035 0.428445 0.470475 16 H 0.002296 -0.002492 0.336035 0.388035 0.000079 -0.030533 17 H 0.001456 0.000294 0.428445 0.000079 0.385514 -0.004499 18 H 0.000296 -0.000282 0.470475 -0.030533 -0.004499 0.471961 19 O -0.000670 -0.001408 0.026421 -0.001839 0.013141 0.000280 20 H 0.000009 -0.000002 0.017831 -0.001917 0.009579 0.012839 21 O 0.016729 0.013487 0.001187 0.000445 -0.000259 -0.000039 22 O 0.036818 0.035421 -0.000091 0.000092 -0.000067 -0.000005 19 20 21 22 1 H 0.024941 -0.007614 -0.000080 -0.000043 2 C 0.059884 -0.049756 0.002039 0.000030 3 H 0.009344 -0.001150 0.000831 0.000074 4 H 0.023938 -0.003911 -0.000038 0.000005 5 C -0.735399 0.046499 -0.005132 0.000705 6 C 0.124422 -0.002932 -0.008843 0.008989 7 H 0.036729 0.015482 0.004357 0.002036 8 H 0.061233 -0.022428 0.004791 0.002294 9 C -0.011894 -0.000548 -0.104156 -0.030762 10 H -0.002965 0.001104 -0.011333 -0.001553 11 H -0.000619 0.000703 -0.012937 -0.000633 12 C -0.009438 0.001055 0.085485 -0.118951 13 H -0.000670 0.000009 0.016729 0.036818 14 H -0.001408 -0.000002 0.013487 0.035421 15 C 0.026421 0.017831 0.001187 -0.000091 16 H -0.001839 -0.001917 0.000445 0.000092 17 H 0.013141 0.009579 -0.000259 -0.000067 18 H 0.000280 0.012839 -0.000039 -0.000005 19 O 9.166284 0.146682 0.000354 0.000046 20 H 0.146682 0.696694 -0.000029 -0.000026 21 O 0.000354 -0.000029 8.441307 -0.273307 22 O 0.000046 -0.000026 -0.273307 8.734152 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002582 -0.001095 0.002050 -0.003830 -0.001290 0.002432 2 C -0.001095 -0.001302 -0.001289 0.002265 -0.000513 -0.000512 3 H 0.002050 -0.001289 0.003816 -0.003663 -0.001823 0.002522 4 H -0.003830 0.002265 -0.003663 0.008868 0.000074 -0.002313 5 C -0.001290 -0.000513 -0.001823 0.000074 0.007358 -0.010032 6 C 0.002432 -0.000512 0.002522 -0.002313 -0.010032 0.020720 7 H 0.000431 0.000025 0.000897 0.000231 -0.005811 0.003176 8 H 0.000043 0.000228 0.000041 -0.000222 0.001256 0.000991 9 C -0.001401 0.000485 -0.002075 0.001415 0.006937 -0.017213 10 H -0.000193 -0.002804 -0.001123 0.000385 -0.002360 0.002176 11 H 0.000684 0.003893 0.001974 -0.000671 -0.002413 0.003584 12 C -0.000589 -0.001241 -0.001266 0.000133 0.006114 -0.003467 13 H -0.000068 0.000772 0.000101 0.000082 0.000536 -0.000607 14 H 0.000093 -0.001168 -0.000175 -0.000102 0.000480 -0.001908 15 C 0.000030 0.002812 0.000620 -0.001574 0.004686 -0.000817 16 H -0.000524 -0.000042 -0.001809 0.001263 0.000454 0.002063 17 H -0.000168 -0.000209 -0.000430 0.000460 -0.000255 0.001389 18 H 0.000597 -0.000769 0.001326 -0.002462 -0.003683 -0.001765 19 O 0.000382 0.000801 0.000438 -0.000819 -0.000423 0.000972 20 H -0.000226 -0.000440 -0.000214 0.000437 0.000032 -0.000078 21 O 0.000071 0.000162 0.000108 -0.000016 0.000014 -0.001892 22 O -0.000010 -0.000121 -0.000032 -0.000004 -0.000091 0.001209 7 8 9 10 11 12 1 H 0.000431 0.000043 -0.001401 -0.000193 0.000684 -0.000589 2 C 0.000025 0.000228 0.000485 -0.002804 0.003893 -0.001241 3 H 0.000897 0.000041 -0.002075 -0.001123 0.001974 -0.001266 4 H 0.000231 -0.000222 0.001415 0.000385 -0.000671 0.000133 5 C -0.005811 0.001256 0.006937 -0.002360 -0.002413 0.006114 6 C 0.003176 0.000991 -0.017213 0.002176 0.003584 -0.003467 7 H 0.008816 -0.007170 -0.000575 -0.005600 0.006833 0.000220 8 H -0.007170 0.006948 -0.001205 0.005693 -0.005512 0.001810 9 C -0.000575 -0.001205 0.053748 -0.001021 -0.001623 -0.020051 10 H -0.005600 0.005693 -0.001021 -0.008336 0.008032 -0.006787 11 H 0.006833 -0.005512 -0.001623 0.008032 -0.007914 -0.006978 12 C 0.000220 0.001810 -0.020051 -0.006787 -0.006978 0.007809 13 H 0.004485 -0.006322 -0.012388 0.007685 -0.004956 0.008646 14 H -0.006973 0.004117 -0.013623 -0.004864 0.006975 0.009977 15 C 0.000999 -0.001211 0.000524 0.003971 -0.003344 -0.000057 16 H -0.000271 0.000843 -0.003083 0.002529 -0.001646 -0.001084 17 H -0.000035 0.000089 -0.001147 0.000546 -0.000171 -0.000332 18 H -0.000021 0.000283 0.001626 -0.000850 0.000471 -0.000059 19 O 0.001117 -0.000791 -0.000116 -0.000040 -0.000020 -0.000098 20 H -0.000567 0.000530 -0.000166 0.000125 -0.000068 -0.000007 21 O 0.000145 -0.000017 0.026880 0.003374 0.003839 -0.017768 22 O -0.000118 -0.000073 -0.012444 0.000411 0.000227 0.001611 13 14 15 16 17 18 1 H -0.000068 0.000093 0.000030 -0.000524 -0.000168 0.000597 2 C 0.000772 -0.001168 0.002812 -0.000042 -0.000209 -0.000769 3 H 0.000101 -0.000175 0.000620 -0.001809 -0.000430 0.001326 4 H 0.000082 -0.000102 -0.001574 0.001263 0.000460 -0.002462 5 C 0.000536 0.000480 0.004686 0.000454 -0.000255 -0.003683 6 C -0.000607 -0.001908 -0.000817 0.002063 0.001389 -0.001765 7 H 0.004485 -0.006973 0.000999 -0.000271 -0.000035 -0.000021 8 H -0.006322 0.004117 -0.001211 0.000843 0.000089 0.000283 9 C -0.012388 -0.013623 0.000524 -0.003083 -0.001147 0.001626 10 H 0.007685 -0.004864 0.003971 0.002529 0.000546 -0.000850 11 H -0.004956 0.006975 -0.003344 -0.001646 -0.000171 0.000471 12 C 0.008646 0.009977 -0.000057 -0.001084 -0.000332 -0.000059 13 H 0.033534 -0.016056 -0.001249 -0.000111 0.000124 -0.000150 14 H -0.016056 0.037074 0.000955 0.000122 -0.000051 0.000084 15 C -0.001249 0.000955 -0.004909 -0.002420 -0.000932 0.002780 16 H -0.000111 0.000122 -0.002420 0.007244 0.002959 -0.006307 17 H 0.000124 -0.000051 -0.000932 0.002959 0.002508 -0.004417 18 H -0.000150 0.000084 0.002780 -0.006307 -0.004417 0.012938 19 O -0.000096 0.000045 -0.001279 -0.000675 -0.000448 0.001370 20 H 0.000049 -0.000019 0.000488 0.000418 0.000470 -0.001035 21 O -0.013130 -0.014013 0.000019 0.000118 0.000068 -0.000017 22 O 0.009062 0.009368 -0.000118 -0.000043 -0.000011 -0.000003 19 20 21 22 1 H 0.000382 -0.000226 0.000071 -0.000010 2 C 0.000801 -0.000440 0.000162 -0.000121 3 H 0.000438 -0.000214 0.000108 -0.000032 4 H -0.000819 0.000437 -0.000016 -0.000004 5 C -0.000423 0.000032 0.000014 -0.000091 6 C 0.000972 -0.000078 -0.001892 0.001209 7 H 0.001117 -0.000567 0.000145 -0.000118 8 H -0.000791 0.000530 -0.000017 -0.000073 9 C -0.000116 -0.000166 0.026880 -0.012444 10 H -0.000040 0.000125 0.003374 0.000411 11 H -0.000020 -0.000068 0.003839 0.000227 12 C -0.000098 -0.000007 -0.017768 0.001611 13 H -0.000096 0.000049 -0.013130 0.009062 14 H 0.000045 -0.000019 -0.014013 0.009368 15 C -0.001279 0.000488 0.000019 -0.000118 16 H -0.000675 0.000418 0.000118 -0.000043 17 H -0.000448 0.000470 0.000068 -0.000011 18 H 0.001370 -0.001035 -0.000017 -0.000003 19 O -0.000068 -0.000333 -0.000020 0.000001 20 H -0.000333 0.000612 0.000006 -0.000003 21 O -0.000020 0.000006 0.460058 -0.165590 22 O 0.000001 -0.000003 -0.165590 0.871781 Mulliken charges and spin densities: 1 2 1 H 0.230631 0.000001 2 C -1.233262 -0.000060 3 H 0.382680 -0.000008 4 H 0.194704 -0.000064 5 C 2.087420 -0.000753 6 C -0.666362 0.000629 7 H 0.269673 0.000233 8 H 0.292944 0.000348 9 C -0.117192 0.003483 10 H 0.212922 0.000950 11 H 0.215405 0.001196 12 C -0.394073 -0.023465 13 H 0.227754 0.009943 14 H 0.219518 0.010338 15 C -1.405467 -0.000027 16 H 0.350579 -0.000003 17 H 0.286337 0.000006 18 H 0.183502 -0.000063 19 O -0.929469 -0.000101 20 H 0.141835 0.000011 21 O -0.154857 0.282398 22 O -0.395222 0.715008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.425247 -0.000131 5 C 2.087420 -0.000753 6 C -0.103744 0.001209 9 C 0.311135 0.005628 12 C 0.053198 -0.003184 15 C -0.585049 -0.000087 19 O -0.787634 -0.000090 21 O -0.154857 0.282398 22 O -0.395222 0.715008 Electronic spatial extent (au): = 1995.7727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0811 Y= 0.5456 Z= 0.9822 Tot= 2.3650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3668 YY= -54.3351 ZZ= -54.4596 XY= -2.9109 XZ= 4.0641 YZ= 2.4812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3129 YY= 7.7187 ZZ= 7.5942 XY= -2.9109 XZ= 4.0641 YZ= 2.4812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.3744 YYY= 7.8978 ZZZ= -1.8189 XYY= 0.4921 XXY= 0.9552 XXZ= 9.6239 XZZ= -8.1612 YZZ= 2.4651 YYZ= 4.2374 XYZ= 5.7230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2367.6615 YYYY= -239.7672 ZZZZ= -246.8674 XXXY= -18.6433 XXXZ= 33.5635 YYYX= 31.7354 YYYZ= 7.0578 ZZZX= -3.0089 ZZZY= -0.0910 XXYY= -361.9909 XXZZ= -361.5611 YYZZ= -81.8293 XXYZ= 21.4675 YYXZ= 9.8421 ZZXY= 5.3108 N-N= 4.753363467959D+02 E-N=-2.030508756050D+03 KE= 4.593153850783D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00391 -0.00140 -0.00131 2 C(13) 0.00001 0.00683 0.00244 0.00228 3 H(1) 0.00000 -0.00085 -0.00030 -0.00028 4 H(1) 0.00000 -0.00791 -0.00282 -0.00264 5 C(13) -0.00021 -0.23437 -0.08363 -0.07818 6 C(13) -0.00070 -0.79014 -0.28194 -0.26356 7 H(1) 0.00009 0.40855 0.14578 0.13628 8 H(1) 0.00009 0.41046 0.14646 0.13692 9 C(13) -0.00101 -1.13871 -0.40632 -0.37983 10 H(1) -0.00008 -0.35543 -0.12683 -0.11856 11 H(1) -0.00008 -0.35675 -0.12730 -0.11900 12 C(13) -0.01083 -12.17497 -4.34433 -4.06113 13 H(1) 0.00496 22.18747 7.91704 7.40094 14 H(1) 0.00504 22.53347 8.04050 7.51636 15 C(13) 0.00001 0.00590 0.00211 0.00197 16 H(1) 0.00000 -0.00126 -0.00045 -0.00042 17 H(1) 0.00000 -0.00388 -0.00138 -0.00129 18 H(1) 0.00000 -0.00767 -0.00274 -0.00256 19 O(17) -0.00002 0.01481 0.00528 0.00494 20 H(1) 0.00000 0.00466 0.00166 0.00156 21 O(17) 0.03910 -23.70199 -8.45746 -7.90613 22 O(17) 0.03929 -23.81907 -8.49923 -7.94519 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001047 -0.000631 -0.000416 2 Atom 0.001197 -0.000608 -0.000589 3 Atom 0.001366 -0.000613 -0.000753 4 Atom 0.000752 -0.000375 -0.000378 5 Atom 0.001397 -0.000748 -0.000649 6 Atom 0.002320 -0.001576 -0.000744 7 Atom 0.002396 -0.001134 -0.001263 8 Atom 0.002417 -0.000944 -0.001473 9 Atom 0.008435 -0.005182 -0.003252 10 Atom 0.007230 -0.004098 -0.003132 11 Atom 0.007178 -0.003584 -0.003594 12 Atom 0.014363 -0.001379 -0.012985 13 Atom 0.006295 0.002508 -0.008803 14 Atom 0.006214 -0.001836 -0.004377 15 Atom 0.001202 -0.000644 -0.000558 16 Atom 0.001370 -0.000721 -0.000649 17 Atom 0.001049 -0.000631 -0.000418 18 Atom 0.000754 -0.000394 -0.000359 19 Atom 0.000415 -0.000191 -0.000224 20 Atom 0.000816 -0.000361 -0.000455 21 Atom -0.807487 -0.725903 1.533390 22 Atom -1.528531 -1.332130 2.860661 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000132 -0.000619 0.000041 2 Atom -0.000273 -0.000351 0.000058 3 Atom -0.000730 -0.000419 0.000133 4 Atom -0.000203 -0.000178 0.000030 5 Atom 0.000311 -0.000063 0.000018 6 Atom 0.000259 -0.000072 0.000151 7 Atom 0.001176 -0.000970 -0.000313 8 Atom 0.001463 0.000471 0.000181 9 Atom 0.000909 -0.000252 0.000404 10 Atom -0.001859 0.003650 -0.000511 11 Atom -0.003069 -0.002665 0.000696 12 Atom 0.011649 -0.002365 -0.002487 13 Atom 0.012193 0.004908 0.003723 14 Atom 0.009286 -0.009241 -0.006625 15 Atom -0.000132 0.000422 -0.000036 16 Atom -0.000534 0.000653 -0.000146 17 Atom 0.000096 0.000622 0.000040 18 Atom -0.000129 0.000236 -0.000023 19 Atom 0.000215 -0.000073 -0.000025 20 Atom 0.000348 0.000067 0.000002 21 Atom 0.042599 0.002854 0.456431 22 Atom 0.017430 0.017235 0.845422 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.346 -0.124 -0.115 0.3000 0.6691 0.6800 1 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.1804 0.7397 -0.6483 Bcc 0.0013 0.685 0.244 0.228 0.9367 -0.0718 -0.3426 Baa -0.0007 -0.088 -0.032 -0.030 0.0927 -0.4867 0.8686 2 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.2154 0.8615 0.4598 Bcc 0.0013 0.175 0.062 0.058 0.9721 -0.1445 -0.1847 Baa -0.0009 -0.456 -0.163 -0.152 0.3408 0.9165 0.2096 3 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 0.0983 -0.2565 0.9615 Bcc 0.0017 0.899 0.321 0.300 0.9350 -0.3071 -0.1775 Baa -0.0004 -0.219 -0.078 -0.073 0.2033 0.9468 0.2496 4 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 0.0990 -0.2735 0.9568 Bcc 0.0008 0.435 0.155 0.145 0.9741 -0.1698 -0.1493 Baa -0.0008 -0.107 -0.038 -0.036 -0.1433 0.9732 -0.1800 5 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.0027 0.1823 0.9832 Bcc 0.0014 0.194 0.069 0.065 0.9897 0.1405 -0.0287 Baa -0.0016 -0.218 -0.078 -0.073 -0.0678 0.9823 -0.1744 6 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0084 0.1754 0.9845 Bcc 0.0023 0.314 0.112 0.105 0.9977 0.0653 -0.0201 Baa -0.0015 -0.810 -0.289 -0.270 0.0341 0.5659 0.8237 7 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 -0.3645 0.7745 -0.5170 Bcc 0.0030 1.599 0.570 0.533 0.9306 0.2826 -0.2327 Baa -0.0015 -0.817 -0.291 -0.272 -0.0610 -0.1527 0.9864 8 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.3609 0.9248 0.1208 Bcc 0.0030 1.612 0.575 0.538 0.9306 0.3486 0.1116 Baa -0.0053 -0.715 -0.255 -0.238 -0.0682 0.9777 -0.1988 9 C(13) Bbb -0.0032 -0.426 -0.152 -0.142 0.0057 0.1996 0.9799 Bcc 0.0085 1.141 0.407 0.380 0.9977 0.0657 -0.0191 Baa -0.0044 -2.363 -0.843 -0.788 0.2667 0.8738 -0.4067 10 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 -0.1996 0.4629 0.8636 Bcc 0.0087 4.630 1.652 1.544 0.9429 -0.1491 0.2979 Baa -0.0044 -2.347 -0.837 -0.783 0.2676 0.9620 0.0546 11 H(1) Bbb -0.0042 -2.249 -0.802 -0.750 0.1981 -0.1104 0.9739 Bcc 0.0086 4.596 1.640 1.533 0.9429 -0.2498 -0.2201 Baa -0.0135 -1.811 -0.646 -0.604 -0.0015 0.2025 0.9793 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 -0.4799 0.8590 -0.1784 Bcc 0.0209 2.800 0.999 0.934 0.8773 0.4702 -0.0958 Baa -0.0103 -5.475 -1.954 -1.826 -0.2655 -0.0275 0.9637 13 H(1) Bbb -0.0079 -4.206 -1.501 -1.403 -0.6151 0.7745 -0.1473 Bcc 0.0181 9.681 3.454 3.229 0.7424 0.6319 0.2225 Baa -0.0102 -5.445 -1.943 -1.816 0.2714 0.3940 0.8781 14 H(1) Bbb -0.0079 -4.193 -1.496 -1.398 -0.6139 0.7736 -0.1573 Bcc 0.0181 9.638 3.439 3.215 0.7413 0.4963 -0.4518 Baa -0.0007 -0.088 -0.032 -0.030 -0.1107 0.6986 0.7069 15 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.2038 0.7122 -0.6718 Bcc 0.0013 0.175 0.063 0.059 0.9727 -0.0697 0.2212 Baa -0.0009 -0.457 -0.163 -0.152 0.3410 0.7793 -0.5257 16 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 -0.0968 0.5853 0.8050 Bcc 0.0017 0.902 0.322 0.301 0.9351 -0.2236 0.2750 Baa -0.0006 -0.346 -0.123 -0.115 -0.3022 -0.3652 0.8805 17 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.1733 0.9293 0.3260 Bcc 0.0013 0.685 0.244 0.228 0.9374 0.0541 0.3441 Baa -0.0004 -0.219 -0.078 -0.073 0.2065 0.7747 -0.5977 18 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 -0.0890 0.6232 0.7770 Bcc 0.0008 0.435 0.155 0.145 0.9744 -0.1072 0.1976 Baa -0.0003 0.019 0.007 0.006 -0.2972 0.9528 0.0624 19 O(17) Bbb -0.0002 0.017 0.006 0.006 0.1215 -0.0271 0.9922 Bcc 0.0005 -0.036 -0.013 -0.012 0.9471 0.3024 -0.1077 Baa -0.0005 -0.252 -0.090 -0.084 -0.2150 0.6560 0.7234 20 H(1) Bbb -0.0004 -0.235 -0.084 -0.078 -0.1591 0.7074 -0.6887 Bcc 0.0009 0.488 0.174 0.163 0.9636 0.2632 0.0478 Baa -0.8525 61.687 22.011 20.576 -0.6762 0.7238 -0.1377 21 O(17) Bbb -0.7697 55.692 19.872 18.577 0.7367 0.6631 -0.1323 Bcc 1.6222 -117.379 -41.884 -39.153 0.0045 0.1909 0.9816 Baa -1.5337 110.979 39.600 37.018 0.9383 -0.3401 0.0618 22 O(17) Bbb -1.4911 107.894 38.499 35.990 0.3457 0.9209 -0.1803 Bcc 3.0248 -218.872 -78.099 -73.008 0.0044 0.1905 0.9817 --------------------------------------------------------------------------------- 1\1\GINC-NODE359\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M024\\0,2\H,-1.9643788 27,0.5881392249,-2.0786507244\C,-2.1406078207,1.0130806805,-1.09058669 76\H,-1.4875438202,1.8743021473,-0.9562917089\H,-3.1731862044,1.356659 2933,-1.0453516838\C,-1.9037949713,-0.0341286736,-0.0125742328\C,-0.50 93122159,-0.6685885695,-0.1308503049\H,-0.451699042,-1.1435906418,-1.1 130931815\H,-0.442545292,-1.4731916302,0.6099414276\C,0.6736378349,0.2 764481529,0.0556359131\H,0.6442755746,0.7391287709,1.0431513205\H,0.63 82052527,1.080395841,-0.6806853436\C,1.9804552948,-0.4675314667,-0.095 9683296\H,2.0992681506,-1.252402592,0.6516378516\H,2.0972354899,-0.899 5391924,-1.0902170027\C,-2.1421415262,0.5549451591,1.37543614\H,-1.483 5128448,1.4002891404,1.5736756143\H,-1.9693709432,-0.1959671815,2.1502 491859\H,-3.1724819643,0.8995123621,1.4543901771\O,-2.872572915,-1.051 3971579,-0.2697385493\H,-2.8046026869,-1.7218670259,0.4119270787\O,3.0 560686407,0.4798080874,0.0955439741\O,4.2214158357,-0.0878717282,-0.01 0901924\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.044925\S2=0.754538 \S2-1=0.\S2A=0.750014\RMSD=3.294e-09\RMSF=7.355e-06\Dipole=-0.8185705, -0.216761,0.3856585\Quadrupole=-11.3754526,5.7396422,5.6358104,-2.1842 306,-3.030045,-1.8502042\PG=C01 [X(C6H13O3)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 3 days 20 hours 14 minutes 32.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 14:59:39 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r024-avtz.chk" ---- M024 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.964378827,0.5881392249,-2.0786507244 C,0,-2.1406078207,1.0130806805,-1.0905866976 H,0,-1.4875438202,1.8743021473,-0.9562917089 H,0,-3.1731862044,1.3566592933,-1.0453516838 C,0,-1.9037949713,-0.0341286736,-0.0125742328 C,0,-0.5093122159,-0.6685885695,-0.1308503049 H,0,-0.451699042,-1.1435906418,-1.1130931815 H,0,-0.442545292,-1.4731916302,0.6099414276 C,0,0.6736378349,0.2764481529,0.0556359131 H,0,0.6442755746,0.7391287709,1.0431513205 H,0,0.6382052527,1.080395841,-0.6806853436 C,0,1.9804552948,-0.4675314667,-0.0959683296 H,0,2.0992681506,-1.252402592,0.6516378516 H,0,2.0972354899,-0.8995391924,-1.0902170027 C,0,-2.1421415262,0.5549451591,1.37543614 H,0,-1.4835128448,1.4002891404,1.5736756143 H,0,-1.9693709432,-0.1959671815,2.1502491859 H,0,-3.1724819643,0.8995123621,1.4543901771 O,0,-2.872572915,-1.0513971579,-0.2697385493 H,0,-2.8046026869,-1.7218670259,0.4119270787 O,0,3.0560686407,0.4798080874,0.0955439741 O,0,4.2214158357,-0.0878717282,-0.010901924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5366 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5255 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5114 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4461 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0927 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3006 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8521 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2961 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4143 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2943 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3191 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.588 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.7719 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7523 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.8985 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.778 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.9176 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.4319 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.2512 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8458 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.01 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5792 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.775 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.9653 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.6414 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.4188 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.688 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.3131 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.8351 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.856 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3183 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2792 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 107.9016 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.1675 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.4392 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.498 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.7374 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7841 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.612 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.9691 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2457 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3929 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7887 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.6961 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.3811 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.7309 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.3026 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.6402 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.7096 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.676 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.5891 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.0611 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.9054 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.2912 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -174.7386 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 62.7822 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.9278 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 60.4803 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -61.9989 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 54.5502 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -59.8972 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 177.6236 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.3998 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.8351 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.5927 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.9465 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.4888 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.061 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.5648 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 64.9998 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.5723 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -176.8847 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 63.814 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -58.0254 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 59.7403 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -58.9165 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -179.5276 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -178.5177 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.8255 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -57.7857 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -62.1469 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 179.1963 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 58.5851 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -61.5908 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 61.8955 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -179.823 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 60.2087 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -176.305 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -58.0235 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 176.8726 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -59.6411 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 58.6404 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 179.5666 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 58.2497 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -59.1296 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.964379 0.588139 -2.078651 2 6 0 -2.140608 1.013081 -1.090587 3 1 0 -1.487544 1.874302 -0.956292 4 1 0 -3.173186 1.356659 -1.045352 5 6 0 -1.903795 -0.034129 -0.012574 6 6 0 -0.509312 -0.668589 -0.130850 7 1 0 -0.451699 -1.143591 -1.113093 8 1 0 -0.442545 -1.473192 0.609941 9 6 0 0.673638 0.276448 0.055636 10 1 0 0.644276 0.739129 1.043151 11 1 0 0.638205 1.080396 -0.680685 12 6 0 1.980455 -0.467531 -0.095968 13 1 0 2.099268 -1.252403 0.651638 14 1 0 2.097235 -0.899539 -1.090217 15 6 0 -2.142142 0.554945 1.375436 16 1 0 -1.483513 1.400289 1.573676 17 1 0 -1.969371 -0.195967 2.150249 18 1 0 -3.172482 0.899512 1.454390 19 8 0 -2.872573 -1.051397 -0.269739 20 1 0 -2.804603 -1.721867 0.411927 21 8 0 3.056069 0.479808 0.095544 22 8 0 4.221416 -0.087872 -0.010902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089909 0.000000 3 H 1.772365 1.089142 0.000000 4 H 1.766223 1.089179 1.765581 0.000000 5 C 2.158601 1.521459 2.169326 2.147621 0.000000 6 C 2.736880 2.531843 2.846855 3.469030 1.536591 7 H 2.493870 2.739370 3.194564 3.696259 2.133221 8 H 3.713972 3.457855 3.840680 4.266667 2.143287 9 C 3.407560 3.126729 2.871905 4.144525 2.596973 10 H 4.071059 3.519015 3.135450 4.395020 2.864463 11 H 2.995007 2.809689 2.285838 3.838751 2.854873 12 C 4.539514 4.490505 4.272161 5.548786 3.909245 13 H 5.230229 5.113151 5.022643 6.122561 4.236730 14 H 4.436992 4.649455 4.534620 5.733218 4.233024 15 C 3.458817 2.508218 2.757926 2.750639 1.526561 16 H 3.772308 2.771281 2.573993 3.117083 2.179537 17 H 4.300982 3.463255 3.764143 3.751224 2.169861 18 H 3.746845 2.748558 3.098487 2.541199 2.152495 19 O 2.604815 2.339152 3.308984 2.547681 1.428110 20 H 3.499297 3.190357 4.066829 3.425907 1.959622 21 O 5.472088 5.356933 4.867791 6.393288 4.987591 22 O 6.557182 6.546233 6.110328 7.605057 6.125447 6 7 8 9 10 6 C 0.000000 7 H 1.092587 0.000000 8 H 1.095726 1.754300 0.000000 9 C 1.525530 2.156112 2.148106 0.000000 10 H 2.165805 3.065156 2.502641 1.090927 0.000000 11 H 2.162883 2.514157 3.058521 1.090760 1.757303 12 C 2.498116 2.721576 2.716725 1.511377 2.130493 13 H 2.785286 3.103796 2.551725 2.173712 2.497295 14 H 2.787080 2.560694 3.109679 2.173144 3.057382 15 C 2.536152 3.454765 2.754623 3.122186 2.812198 16 H 2.852145 3.841183 3.204573 2.867187 2.290431 17 H 2.749283 3.721656 2.516952 3.405301 2.988514 18 H 3.473385 4.262499 3.714212 4.139729 3.842197 19 O 2.398090 2.565225 2.618546 3.800612 4.159073 20 H 2.583091 2.862909 2.383351 4.027203 4.283656 21 O 3.752600 4.049773 4.039692 2.391427 2.604218 22 O 4.767747 4.916032 4.904803 3.567056 3.819802 11 12 13 14 15 11 H 0.000000 12 C 2.130636 0.000000 13 H 3.058061 1.090438 0.000000 14 H 2.493317 1.090320 1.777238 0.000000 15 C 3.497722 4.495141 4.666899 5.115397 0.000000 16 H 3.112260 4.274990 4.552279 5.020686 1.089815 17 H 4.054966 4.551963 4.462703 5.247182 1.092728 18 H 4.371796 5.552043 5.750348 6.122216 1.089294 19 O 4.127830 4.891112 5.060488 5.039369 2.412564 20 H 4.571587 4.972735 4.932120 5.192367 2.559507 21 O 2.609464 1.446054 2.055544 2.056207 5.353985 22 O 3.827905 2.274485 2.509702 2.517115 6.544464 16 17 18 19 20 16 H 0.000000 17 H 1.765369 0.000000 18 H 1.765679 1.769681 0.000000 19 O 3.367258 2.721006 2.620804 0.000000 20 H 3.583685 2.459217 2.844942 0.958550 0.000000 21 O 4.862094 5.471154 6.388854 6.134070 6.268568 22 O 6.105057 6.558056 7.602087 7.163802 7.225902 21 22 21 O 0.000000 22 O 1.300625 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 1 0 1.957679 -0.586532 -2.079891 2 6 0 2.132835 -1.013856 -1.092663 3 1 0 1.478348 -1.874321 -0.960463 4 1 0 3.164847 -1.359173 -1.047749 5 6 0 1.897255 0.031432 -0.012518 6 6 0 0.503831 0.668361 -0.129999 7 1 0 0.447368 1.145544 -1.111251 8 1 0 0.438046 1.471491 0.612478 9 6 0 -0.680696 -0.275186 0.054003 10 1 0 -0.652467 -0.740014 1.040543 11 1 0 -0.646246 -1.077620 -0.684014 12 6 0 -1.986267 0.471194 -0.096538 13 1 0 -2.104132 1.254660 0.652691 14 1 0 -2.101960 0.905502 -1.089911 15 6 0 2.134106 -0.560974 1.374330 16 1 0 1.474054 -1.405688 1.570506 17 1 0 1.962219 0.188562 2.150671 18 1 0 3.163865 -0.907348 1.452961 19 8 0 2.867753 1.047702 -0.267130 20 1 0 2.800576 1.716827 0.415935 21 8 0 -3.063463 -0.474838 0.092528 22 8 0 -4.227863 0.094921 -0.013173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0531830 0.5713819 0.5670392 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 475.3508009991 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 475.3363467959 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r024-avtz.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 = 0.7545 S= 0.5023 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) = -462.044925021 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.15041402D+03 **** Warning!!: The largest beta MO coefficient is 0.15522916D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.14D+01 1.39D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.59D+00 3.50D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 8.74D-01 1.77D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.42D-02 1.33D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 3.22D-04 1.38D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 3.11D-06 1.43D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.96D-08 1.99D-05. 32 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.92D-10 1.62D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.33D-12 1.60D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-13 1.90D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.08D-15 5.31D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.02D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 505 with 69 vectors. Isotropic polarizability for W= 0.000000 90.61 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37593 -19.32272 -19.25660 -10.35537 -10.35464 Alpha occ. eigenvalues -- -10.30531 -10.29882 -10.28370 -10.27823 -1.31011 Alpha occ. eigenvalues -- -1.13551 -0.99405 -0.91949 -0.86504 -0.80155 Alpha occ. eigenvalues -- -0.78439 -0.72558 -0.66982 -0.62807 -0.62006 Alpha occ. eigenvalues -- -0.59806 -0.57603 -0.56554 -0.54617 -0.53909 Alpha occ. eigenvalues -- -0.50146 -0.49087 -0.47858 -0.47207 -0.46576 Alpha occ. eigenvalues -- -0.44863 -0.43972 -0.43551 -0.41073 -0.37472 Alpha occ. eigenvalues -- -0.36712 -0.36298 Alpha virt. eigenvalues -- 0.02523 0.03394 0.03600 0.04148 0.05079 Alpha virt. eigenvalues -- 0.05183 0.05446 0.05868 0.06409 0.07416 Alpha virt. eigenvalues -- 0.07875 0.08087 0.09300 0.09706 0.10482 Alpha virt. eigenvalues -- 0.10799 0.11144 0.11585 0.11916 0.12429 Alpha virt. eigenvalues -- 0.12604 0.13222 0.13494 0.13815 0.13923 Alpha virt. eigenvalues -- 0.14617 0.15008 0.15293 0.16431 0.16633 Alpha virt. eigenvalues -- 0.17308 0.17399 0.17747 0.18362 0.18852 Alpha virt. eigenvalues -- 0.18976 0.20428 0.20653 0.21195 0.21315 Alpha virt. eigenvalues -- 0.21660 0.22173 0.23045 0.23476 0.23818 Alpha virt. eigenvalues -- 0.24225 0.24743 0.25109 0.25464 0.26021 Alpha virt. eigenvalues -- 0.26191 0.26987 0.27702 0.28297 0.28403 Alpha virt. eigenvalues -- 0.28858 0.29301 0.29699 0.30199 0.30613 Alpha virt. eigenvalues -- 0.31326 0.31994 0.32426 0.32597 0.33012 Alpha virt. eigenvalues -- 0.33552 0.34277 0.34536 0.34901 0.35491 Alpha virt. eigenvalues -- 0.35634 0.35922 0.36301 0.36691 0.37227 Alpha virt. eigenvalues -- 0.37479 0.37830 0.38348 0.38758 0.39154 Alpha virt. eigenvalues -- 0.39775 0.39840 0.40413 0.41016 0.41462 Alpha virt. eigenvalues -- 0.41641 0.42255 0.42525 0.43284 0.43952 Alpha virt. eigenvalues -- 0.44525 0.44580 0.45037 0.45230 0.45894 Alpha virt. eigenvalues -- 0.46833 0.47228 0.48038 0.48445 0.48891 Alpha virt. eigenvalues -- 0.49340 0.49702 0.50263 0.50551 0.51669 Alpha virt. eigenvalues -- 0.51729 0.51908 0.52446 0.52776 0.53040 Alpha virt. eigenvalues -- 0.53847 0.54293 0.55147 0.55338 0.56308 Alpha virt. eigenvalues -- 0.56950 0.57689 0.58039 0.58334 0.58994 Alpha virt. eigenvalues -- 0.59310 0.59803 0.60644 0.60883 0.61738 Alpha virt. eigenvalues -- 0.62371 0.62979 0.63412 0.63936 0.65009 Alpha virt. eigenvalues -- 0.65877 0.66195 0.66348 0.67209 0.68126 Alpha virt. eigenvalues -- 0.68548 0.69003 0.70199 0.70499 0.71391 Alpha virt. eigenvalues -- 0.71707 0.72724 0.72912 0.73007 0.74244 Alpha virt. eigenvalues -- 0.75340 0.75741 0.76237 0.76929 0.77354 Alpha virt. eigenvalues -- 0.78223 0.78509 0.79037 0.79378 0.80569 Alpha virt. eigenvalues -- 0.80900 0.81672 0.81838 0.82320 0.82878 Alpha virt. eigenvalues -- 0.83500 0.84295 0.84804 0.85103 0.85973 Alpha virt. eigenvalues -- 0.86033 0.87134 0.87689 0.88739 0.88997 Alpha virt. eigenvalues -- 0.89536 0.89621 0.90650 0.90881 0.91325 Alpha virt. eigenvalues -- 0.92070 0.92247 0.93021 0.93601 0.94170 Alpha virt. eigenvalues -- 0.94671 0.95001 0.95375 0.96239 0.96958 Alpha virt. eigenvalues -- 0.98014 0.98882 0.99218 0.99927 1.00660 Alpha virt. eigenvalues -- 1.01832 1.01963 1.02830 1.03307 1.03704 Alpha virt. eigenvalues -- 1.04828 1.04987 1.06481 1.06841 1.06946 Alpha virt. eigenvalues -- 1.07359 1.08024 1.08801 1.09142 1.09963 Alpha virt. eigenvalues -- 1.10172 1.10669 1.11308 1.11941 1.12968 Alpha virt. eigenvalues -- 1.13327 1.13611 1.13956 1.15530 1.15800 Alpha virt. eigenvalues -- 1.16669 1.17426 1.17940 1.18636 1.19385 Alpha virt. eigenvalues -- 1.20008 1.21070 1.21921 1.22469 1.23185 Alpha virt. eigenvalues -- 1.23688 1.24341 1.24744 1.25932 1.27211 Alpha virt. eigenvalues -- 1.27634 1.28464 1.29395 1.30112 1.30383 Alpha virt. eigenvalues -- 1.31292 1.31881 1.32942 1.33848 1.34071 Alpha virt. eigenvalues -- 1.35976 1.36292 1.37081 1.38350 1.39227 Alpha virt. eigenvalues -- 1.39355 1.40877 1.41104 1.41388 1.42063 Alpha virt. eigenvalues -- 1.42610 1.43167 1.43540 1.44239 1.44833 Alpha virt. eigenvalues -- 1.46560 1.46900 1.47346 1.48301 1.49050 Alpha virt. eigenvalues -- 1.49565 1.50669 1.51299 1.51835 1.52883 Alpha virt. eigenvalues -- 1.53809 1.54805 1.54838 1.55942 1.57003 Alpha virt. eigenvalues -- 1.57522 1.57871 1.58742 1.59023 1.59746 Alpha virt. eigenvalues -- 1.60481 1.60628 1.61446 1.62161 1.63357 Alpha virt. eigenvalues -- 1.63856 1.64156 1.64340 1.64887 1.65897 Alpha virt. eigenvalues -- 1.66401 1.66904 1.67406 1.67571 1.68724 Alpha virt. eigenvalues -- 1.69866 1.70574 1.70971 1.71783 1.72196 Alpha virt. eigenvalues -- 1.72943 1.73417 1.74096 1.74506 1.75343 Alpha virt. eigenvalues -- 1.76709 1.77411 1.78662 1.79321 1.80087 Alpha virt. eigenvalues -- 1.81056 1.81598 1.81969 1.83160 1.83875 Alpha virt. eigenvalues -- 1.84162 1.85042 1.85943 1.87063 1.87267 Alpha virt. eigenvalues -- 1.89484 1.91027 1.91116 1.91728 1.92500 Alpha virt. eigenvalues -- 1.93365 1.95149 1.95155 1.96090 1.97999 Alpha virt. eigenvalues -- 1.98706 1.99219 1.99862 2.00652 2.00816 Alpha virt. eigenvalues -- 2.02145 2.02914 2.03847 2.04365 2.04519 Alpha virt. eigenvalues -- 2.06048 2.06579 2.07127 2.08838 2.09322 Alpha virt. eigenvalues -- 2.09749 2.10918 2.12258 2.12646 2.14073 Alpha virt. eigenvalues -- 2.14691 2.15540 2.16589 2.17504 2.18413 Alpha virt. eigenvalues -- 2.19161 2.19706 2.20216 2.21433 2.21956 Alpha virt. eigenvalues -- 2.22869 2.24028 2.25284 2.27305 2.28188 Alpha virt. eigenvalues -- 2.29111 2.30264 2.31947 2.32714 2.33827 Alpha virt. eigenvalues -- 2.34783 2.35501 2.36232 2.37444 2.38082 Alpha virt. eigenvalues -- 2.39530 2.39764 2.41883 2.42135 2.43592 Alpha virt. eigenvalues -- 2.44907 2.46594 2.47688 2.48832 2.50893 Alpha virt. eigenvalues -- 2.52934 2.55998 2.56542 2.60249 2.62301 Alpha virt. eigenvalues -- 2.62696 2.64061 2.65083 2.66849 2.69287 Alpha virt. eigenvalues -- 2.70341 2.72531 2.72990 2.74926 2.75890 Alpha virt. eigenvalues -- 2.79283 2.79885 2.81523 2.84182 2.87186 Alpha virt. eigenvalues -- 2.88579 2.89699 2.91573 2.94526 2.97302 Alpha virt. eigenvalues -- 2.99474 3.02827 3.03246 3.04708 3.05098 Alpha virt. eigenvalues -- 3.08507 3.09237 3.11132 3.16978 3.18883 Alpha virt. eigenvalues -- 3.20372 3.21973 3.24314 3.26392 3.29819 Alpha virt. eigenvalues -- 3.30793 3.31317 3.31841 3.33817 3.35915 Alpha virt. eigenvalues -- 3.36329 3.36758 3.38159 3.38766 3.39514 Alpha virt. eigenvalues -- 3.41712 3.43014 3.44825 3.46524 3.48722 Alpha virt. eigenvalues -- 3.50089 3.50562 3.51095 3.51590 3.53304 Alpha virt. eigenvalues -- 3.54226 3.55106 3.55839 3.57569 3.57801 Alpha virt. eigenvalues -- 3.59627 3.59898 3.61256 3.61663 3.62548 Alpha virt. eigenvalues -- 3.64114 3.66512 3.66767 3.67494 3.68862 Alpha virt. eigenvalues -- 3.70777 3.71215 3.72850 3.73744 3.74772 Alpha virt. eigenvalues -- 3.75158 3.76329 3.76911 3.77376 3.79587 Alpha virt. eigenvalues -- 3.80023 3.80651 3.83215 3.83327 3.85015 Alpha virt. eigenvalues -- 3.85395 3.86280 3.87553 3.88934 3.89616 Alpha virt. eigenvalues -- 3.90678 3.91772 3.92040 3.93887 3.94337 Alpha virt. eigenvalues -- 3.97196 3.97866 3.98557 4.00048 4.00950 Alpha virt. eigenvalues -- 4.02138 4.03764 4.04471 4.05487 4.06593 Alpha virt. eigenvalues -- 4.08532 4.08807 4.10846 4.12050 4.12822 Alpha virt. eigenvalues -- 4.14705 4.15751 4.16176 4.17499 4.18499 Alpha virt. eigenvalues -- 4.19608 4.22051 4.23341 4.25175 4.25853 Alpha virt. eigenvalues -- 4.26540 4.27189 4.27907 4.31440 4.35227 Alpha virt. eigenvalues -- 4.35534 4.36438 4.38574 4.39902 4.40764 Alpha virt. eigenvalues -- 4.43182 4.44525 4.45659 4.46529 4.47390 Alpha virt. eigenvalues -- 4.48380 4.49388 4.51406 4.52483 4.53082 Alpha virt. eigenvalues -- 4.53867 4.57546 4.57603 4.58989 4.60288 Alpha virt. eigenvalues -- 4.61183 4.62989 4.65131 4.65756 4.66390 Alpha virt. eigenvalues -- 4.67220 4.67761 4.69400 4.71200 4.72155 Alpha virt. eigenvalues -- 4.73702 4.74251 4.76658 4.78141 4.80356 Alpha virt. eigenvalues -- 4.81019 4.83691 4.84613 4.87461 4.87690 Alpha virt. eigenvalues -- 4.88762 4.89173 4.91398 4.92694 4.93988 Alpha virt. eigenvalues -- 4.96284 4.97224 4.98594 4.99331 5.01026 Alpha virt. eigenvalues -- 5.02231 5.05076 5.06280 5.06473 5.09133 Alpha virt. eigenvalues -- 5.10131 5.12375 5.14327 5.15191 5.16380 Alpha virt. eigenvalues -- 5.16455 5.16731 5.20013 5.20726 5.23505 Alpha virt. eigenvalues -- 5.24350 5.26938 5.29349 5.30188 5.31056 Alpha virt. eigenvalues -- 5.32266 5.33231 5.34626 5.35950 5.36183 Alpha virt. eigenvalues -- 5.40310 5.41839 5.42968 5.45056 5.45902 Alpha virt. eigenvalues -- 5.46951 5.47287 5.49492 5.52771 5.53675 Alpha virt. eigenvalues -- 5.54735 5.58053 5.62191 5.62397 5.63756 Alpha virt. eigenvalues -- 5.64756 5.67973 5.69088 5.74918 5.78040 Alpha virt. eigenvalues -- 5.82284 5.83870 5.86203 5.88168 5.89530 Alpha virt. eigenvalues -- 5.91295 5.93155 5.95278 5.95998 5.97129 Alpha virt. eigenvalues -- 5.97902 5.99941 6.01542 6.07986 6.09988 Alpha virt. eigenvalues -- 6.12219 6.15827 6.17763 6.19245 6.22003 Alpha virt. eigenvalues -- 6.22779 6.31487 6.38716 6.38787 6.43331 Alpha virt. eigenvalues -- 6.44918 6.47585 6.57396 6.59521 6.59987 Alpha virt. eigenvalues -- 6.60692 6.64714 6.66364 6.67230 6.67907 Alpha virt. eigenvalues -- 6.68566 6.71472 6.71981 6.77572 6.79109 Alpha virt. eigenvalues -- 6.79289 6.87445 6.91573 6.93147 7.05438 Alpha virt. eigenvalues -- 7.06515 7.14596 7.16737 7.18255 7.24114 Alpha virt. eigenvalues -- 7.24762 7.25710 7.33315 7.35329 7.43901 Alpha virt. eigenvalues -- 7.54871 7.64333 7.77088 7.94387 7.95505 Alpha virt. eigenvalues -- 8.25348 8.32271 13.16523 14.51725 16.62158 Alpha virt. eigenvalues -- 17.39451 17.62351 17.74243 18.09466 18.37025 Alpha virt. eigenvalues -- 19.49608 Beta occ. eigenvalues -- -19.36709 -19.30588 -19.25660 -10.35537 -10.35500 Beta occ. eigenvalues -- -10.30531 -10.29884 -10.28370 -10.27823 -1.28181 Beta occ. eigenvalues -- -1.13552 -0.96796 -0.91421 -0.85843 -0.80154 Beta occ. eigenvalues -- -0.77693 -0.72297 -0.66944 -0.61065 -0.60456 Beta occ. eigenvalues -- -0.59041 -0.56701 -0.55069 -0.54478 -0.52632 Beta occ. eigenvalues -- -0.48991 -0.48413 -0.47456 -0.46955 -0.45415 Beta occ. eigenvalues -- -0.44619 -0.43784 -0.43135 -0.41048 -0.36889 Beta occ. eigenvalues -- -0.34922 Beta virt. eigenvalues -- -0.03298 0.02535 0.03402 0.03632 0.04177 Beta virt. eigenvalues -- 0.05145 0.05234 0.05446 0.05888 0.06444 Beta virt. eigenvalues -- 0.07532 0.07916 0.08121 0.09303 0.09713 Beta virt. eigenvalues -- 0.10519 0.10793 0.11186 0.11592 0.11940 Beta virt. eigenvalues -- 0.12514 0.12626 0.13241 0.13551 0.13868 Beta virt. eigenvalues -- 0.14091 0.14629 0.15017 0.15306 0.16577 Beta virt. eigenvalues -- 0.16802 0.17297 0.17409 0.17770 0.18441 Beta virt. eigenvalues -- 0.18884 0.19124 0.20484 0.20822 0.21297 Beta virt. eigenvalues -- 0.21623 0.22044 0.22192 0.23173 0.23536 Beta virt. eigenvalues -- 0.24003 0.24441 0.24910 0.25217 0.25655 Beta virt. eigenvalues -- 0.26064 0.26453 0.27069 0.27701 0.28325 Beta virt. eigenvalues -- 0.28418 0.28890 0.29379 0.29721 0.30350 Beta virt. eigenvalues -- 0.30672 0.31348 0.32011 0.32439 0.32630 Beta virt. eigenvalues -- 0.33085 0.33609 0.34311 0.34690 0.34951 Beta virt. eigenvalues -- 0.35503 0.35673 0.35998 0.36373 0.36746 Beta virt. eigenvalues -- 0.37259 0.37507 0.37850 0.38361 0.38788 Beta virt. eigenvalues -- 0.39210 0.39792 0.39861 0.40437 0.41045 Beta virt. eigenvalues -- 0.41491 0.41654 0.42263 0.42523 0.43309 Beta virt. eigenvalues -- 0.43989 0.44572 0.44603 0.45058 0.45351 Beta virt. eigenvalues -- 0.45909 0.46876 0.47240 0.48049 0.48452 Beta virt. eigenvalues -- 0.48929 0.49348 0.49761 0.50276 0.50569 Beta virt. eigenvalues -- 0.51698 0.51739 0.51927 0.52468 0.52791 Beta virt. eigenvalues -- 0.53049 0.53851 0.54306 0.55169 0.55422 Beta virt. eigenvalues -- 0.56355 0.56984 0.57700 0.58052 0.58347 Beta virt. eigenvalues -- 0.59071 0.59322 0.59888 0.60658 0.60901 Beta virt. eigenvalues -- 0.61756 0.62410 0.63012 0.63434 0.64136 Beta virt. eigenvalues -- 0.65184 0.65960 0.66230 0.66370 0.67221 Beta virt. eigenvalues -- 0.68206 0.68651 0.69030 0.70228 0.70549 Beta virt. eigenvalues -- 0.71460 0.71742 0.72901 0.73002 0.73121 Beta virt. eigenvalues -- 0.74269 0.75382 0.75769 0.76247 0.76959 Beta virt. eigenvalues -- 0.77399 0.78299 0.78747 0.79424 0.79549 Beta virt. eigenvalues -- 0.80598 0.80954 0.81720 0.82060 0.82361 Beta virt. eigenvalues -- 0.83030 0.83589 0.84404 0.84888 0.85235 Beta virt. eigenvalues -- 0.86035 0.86120 0.87203 0.87739 0.88757 Beta virt. eigenvalues -- 0.89020 0.89570 0.89643 0.90698 0.90969 Beta virt. eigenvalues -- 0.91425 0.92165 0.92276 0.93039 0.93620 Beta virt. eigenvalues -- 0.94228 0.94698 0.95059 0.95401 0.96285 Beta virt. eigenvalues -- 0.97006 0.98019 0.98930 0.99289 1.00055 Beta virt. eigenvalues -- 1.00712 1.01869 1.02040 1.02850 1.03479 Beta virt. eigenvalues -- 1.03714 1.04945 1.05048 1.06524 1.06895 Beta virt. eigenvalues -- 1.06961 1.07393 1.08109 1.08850 1.09174 Beta virt. eigenvalues -- 1.10044 1.10178 1.10814 1.11404 1.12002 Beta virt. eigenvalues -- 1.13082 1.13438 1.13656 1.13957 1.15553 Beta virt. eigenvalues -- 1.15914 1.16673 1.17436 1.17943 1.18657 Beta virt. eigenvalues -- 1.19426 1.20165 1.21108 1.21941 1.22672 Beta virt. eigenvalues -- 1.23267 1.23861 1.24363 1.24809 1.26046 Beta virt. eigenvalues -- 1.27219 1.27649 1.28493 1.29494 1.30212 Beta virt. eigenvalues -- 1.30426 1.31321 1.31912 1.32957 1.33999 Beta virt. eigenvalues -- 1.34361 1.36013 1.36582 1.37248 1.38443 Beta virt. eigenvalues -- 1.39303 1.39382 1.40939 1.41133 1.41516 Beta virt. eigenvalues -- 1.42157 1.42786 1.43265 1.43614 1.44260 Beta virt. eigenvalues -- 1.44908 1.46582 1.46964 1.47372 1.48349 Beta virt. eigenvalues -- 1.49099 1.49614 1.50700 1.51349 1.51872 Beta virt. eigenvalues -- 1.52943 1.53857 1.54835 1.54901 1.56019 Beta virt. eigenvalues -- 1.57055 1.57582 1.57915 1.58907 1.59067 Beta virt. eigenvalues -- 1.59790 1.60527 1.60676 1.61484 1.62212 Beta virt. eigenvalues -- 1.63385 1.63899 1.64267 1.64366 1.64915 Beta virt. eigenvalues -- 1.65934 1.66444 1.66938 1.67444 1.67615 Beta virt. eigenvalues -- 1.68809 1.69917 1.70615 1.71017 1.71810 Beta virt. eigenvalues -- 1.72209 1.73048 1.73515 1.74143 1.74536 Beta virt. eigenvalues -- 1.75388 1.76735 1.77483 1.78699 1.79457 Beta virt. eigenvalues -- 1.80125 1.81086 1.81657 1.82007 1.83240 Beta virt. eigenvalues -- 1.83897 1.84184 1.85130 1.85995 1.87173 Beta virt. eigenvalues -- 1.87287 1.89630 1.91047 1.91134 1.91792 Beta virt. eigenvalues -- 1.92666 1.93395 1.95213 1.95259 1.96130 Beta virt. eigenvalues -- 1.98093 1.98788 1.99305 2.00175 2.00805 Beta virt. eigenvalues -- 2.01109 2.02237 2.03132 2.04243 2.04546 Beta virt. eigenvalues -- 2.04842 2.06176 2.06949 2.07368 2.09633 Beta virt. eigenvalues -- 2.09816 2.10224 2.11216 2.12719 2.12940 Beta virt. eigenvalues -- 2.14157 2.15188 2.15944 2.17048 2.17777 Beta virt. eigenvalues -- 2.18584 2.19661 2.19887 2.20609 2.21612 Beta virt. eigenvalues -- 2.22165 2.23037 2.24383 2.25461 2.27582 Beta virt. eigenvalues -- 2.28406 2.29484 2.30458 2.32107 2.32923 Beta virt. eigenvalues -- 2.34100 2.35207 2.35617 2.36371 2.37635 Beta virt. eigenvalues -- 2.38200 2.39775 2.39927 2.42064 2.42343 Beta virt. eigenvalues -- 2.43710 2.45084 2.46704 2.47776 2.49076 Beta virt. eigenvalues -- 2.51159 2.53201 2.56057 2.56632 2.60373 Beta virt. eigenvalues -- 2.62412 2.63019 2.64240 2.65262 2.67313 Beta virt. eigenvalues -- 2.69575 2.70623 2.72832 2.73227 2.75119 Beta virt. eigenvalues -- 2.76115 2.79647 2.79957 2.81843 2.84815 Beta virt. eigenvalues -- 2.87279 2.88717 2.89751 2.91641 2.94711 Beta virt. eigenvalues -- 2.97518 2.99627 3.03152 3.03389 3.04856 Beta virt. eigenvalues -- 3.05312 3.08587 3.09319 3.11277 3.17148 Beta virt. eigenvalues -- 3.19304 3.22077 3.22238 3.24404 3.26435 Beta virt. eigenvalues -- 3.29972 3.30928 3.31459 3.32019 3.33957 Beta virt. eigenvalues -- 3.36084 3.36518 3.36886 3.38187 3.38882 Beta virt. eigenvalues -- 3.39562 3.41764 3.43064 3.44875 3.46551 Beta virt. eigenvalues -- 3.48792 3.50149 3.50575 3.51117 3.51621 Beta virt. eigenvalues -- 3.53361 3.54316 3.55188 3.55872 3.57602 Beta virt. eigenvalues -- 3.57834 3.59663 3.59933 3.61272 3.61727 Beta virt. eigenvalues -- 3.62613 3.64151 3.66560 3.66826 3.67507 Beta virt. eigenvalues -- 3.68886 3.70847 3.71255 3.72870 3.73815 Beta virt. eigenvalues -- 3.74834 3.75200 3.76359 3.76983 3.77419 Beta virt. eigenvalues -- 3.79593 3.80046 3.80741 3.83252 3.83359 Beta virt. eigenvalues -- 3.85135 3.85416 3.86312 3.87620 3.88984 Beta virt. eigenvalues -- 3.89659 3.90695 3.91814 3.92071 3.93943 Beta virt. eigenvalues -- 3.94398 3.97279 3.97915 3.98780 4.00076 Beta virt. eigenvalues -- 4.00979 4.02313 4.03795 4.04847 4.05531 Beta virt. eigenvalues -- 4.06635 4.08571 4.08847 4.10866 4.12083 Beta virt. eigenvalues -- 4.12895 4.15595 4.16011 4.16389 4.17928 Beta virt. eigenvalues -- 4.18709 4.19702 4.22109 4.23759 4.25225 Beta virt. eigenvalues -- 4.25979 4.26696 4.27330 4.27955 4.31496 Beta virt. eigenvalues -- 4.35266 4.35747 4.36919 4.39260 4.40138 Beta virt. eigenvalues -- 4.41184 4.43946 4.44929 4.45705 4.46829 Beta virt. eigenvalues -- 4.47462 4.48505 4.49516 4.51521 4.52797 Beta virt. eigenvalues -- 4.53562 4.54171 4.57770 4.58012 4.59032 Beta virt. eigenvalues -- 4.60540 4.61652 4.63932 4.65226 4.65791 Beta virt. eigenvalues -- 4.66415 4.67280 4.67835 4.69508 4.71477 Beta virt. eigenvalues -- 4.72319 4.73766 4.74376 4.76704 4.78233 Beta virt. eigenvalues -- 4.80455 4.81050 4.83770 4.84675 4.87516 Beta virt. eigenvalues -- 4.87698 4.88814 4.89212 4.91488 4.92814 Beta virt. eigenvalues -- 4.94138 4.96380 4.97409 4.98672 4.99459 Beta virt. eigenvalues -- 5.01057 5.02272 5.05090 5.06385 5.06536 Beta virt. eigenvalues -- 5.09216 5.10147 5.12424 5.14380 5.15235 Beta virt. eigenvalues -- 5.16457 5.16534 5.16749 5.20088 5.20733 Beta virt. eigenvalues -- 5.23589 5.24431 5.26978 5.29380 5.30209 Beta virt. eigenvalues -- 5.31101 5.32278 5.33265 5.34651 5.35956 Beta virt. eigenvalues -- 5.36212 5.40359 5.41875 5.43004 5.45095 Beta virt. eigenvalues -- 5.45933 5.46966 5.47333 5.49544 5.52784 Beta virt. eigenvalues -- 5.53699 5.54923 5.58103 5.62195 5.62418 Beta virt. eigenvalues -- 5.63797 5.64909 5.68077 5.69691 5.75103 Beta virt. eigenvalues -- 5.78118 5.82351 5.83941 5.87273 5.88332 Beta virt. eigenvalues -- 5.89643 5.91306 5.93188 5.95340 5.96884 Beta virt. eigenvalues -- 5.97516 5.98837 6.00946 6.01791 6.08045 Beta virt. eigenvalues -- 6.10261 6.12332 6.16087 6.21580 6.22638 Beta virt. eigenvalues -- 6.23376 6.24898 6.31961 6.38948 6.40986 Beta virt. eigenvalues -- 6.45161 6.46469 6.47718 6.58831 6.59941 Beta virt. eigenvalues -- 6.60644 6.62347 6.64853 6.66390 6.67795 Beta virt. eigenvalues -- 6.68596 6.69598 6.72018 6.77475 6.78947 Beta virt. eigenvalues -- 6.79400 6.82502 6.89249 6.95395 6.96357 Beta virt. eigenvalues -- 7.05480 7.06523 7.17595 7.18662 7.18997 Beta virt. eigenvalues -- 7.24513 7.25679 7.28341 7.34442 7.35481 Beta virt. eigenvalues -- 7.47093 7.54881 7.64339 7.78094 7.95217 Beta virt. eigenvalues -- 7.95883 8.26366 8.32279 13.19504 14.53159 Beta virt. eigenvalues -- 16.62159 17.39445 17.62356 17.74240 18.09464 Beta virt. eigenvalues -- 18.37016 19.49607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396774 0.452183 0.003150 -0.005313 -0.065155 -0.030454 2 C 0.452183 6.625644 0.357060 0.478030 -0.567377 -0.052491 3 H 0.003150 0.357060 0.375361 -0.013442 -0.060255 0.004475 4 H -0.005313 0.478030 -0.013442 0.448086 -0.091525 0.001221 5 C -0.065155 -0.567377 -0.060255 -0.091525 5.966664 -0.056379 6 C -0.030454 -0.052491 0.004475 0.001221 -0.056379 6.127033 7 H -0.025084 -0.053567 0.003369 -0.003101 -0.141965 0.417875 8 H 0.000734 0.030214 0.007183 -0.001500 -0.187375 0.401116 9 C 0.007744 -0.019723 -0.013545 -0.000943 0.101237 -0.057009 10 H 0.002385 0.008690 -0.005711 -0.002601 0.027520 -0.010152 11 H -0.004772 -0.016942 -0.027783 0.007833 0.007308 -0.003364 12 C 0.003553 -0.016535 0.002486 -0.001156 0.017596 -0.070889 13 H 0.000009 -0.010930 -0.002459 -0.000301 -0.003185 -0.031429 14 H 0.000906 0.010386 0.001676 0.000204 0.005590 -0.021187 15 C 0.015194 0.024645 -0.027820 -0.010090 -0.212914 -0.034770 16 H -0.002849 -0.017366 0.011511 -0.001070 0.016007 -0.023746 17 H 0.002254 0.010324 -0.004705 0.002606 -0.091502 -0.016672 18 H 0.000904 -0.021181 -0.002332 -0.021635 -0.058384 0.001550 19 O 0.024941 0.059884 0.009344 0.023938 -0.735398 0.124422 20 H -0.007614 -0.049756 -0.001150 -0.003911 0.046499 -0.002932 21 O -0.000080 0.002039 0.000831 -0.000038 -0.005132 -0.008843 22 O -0.000043 0.000030 0.000074 0.000005 0.000705 0.008989 7 8 9 10 11 12 1 H -0.025084 0.000734 0.007744 0.002385 -0.004772 0.003553 2 C -0.053567 0.030214 -0.019723 0.008690 -0.016942 -0.016535 3 H 0.003369 0.007183 -0.013545 -0.005711 -0.027783 0.002486 4 H -0.003101 -0.001500 -0.000943 -0.002601 0.007833 -0.001156 5 C -0.141965 -0.187375 0.101237 0.027520 0.007308 0.017596 6 C 0.417875 0.401116 -0.057009 -0.010152 -0.003364 -0.070889 7 H 0.549759 0.065306 -0.053148 -0.000534 -0.000193 -0.066660 8 H 0.065306 0.567045 -0.038235 -0.004755 0.001741 -0.074468 9 C -0.053148 -0.038235 5.893678 0.409068 0.398113 -0.270602 10 H -0.000534 -0.004755 0.409068 0.607079 -0.033906 -0.106052 11 H -0.000193 0.001741 0.398113 -0.033906 0.596650 -0.105651 12 C -0.066660 -0.074468 -0.270602 -0.106052 -0.105651 6.404796 13 H -0.017714 -0.010236 -0.026086 -0.080642 0.054596 0.348956 14 H -0.005591 -0.017470 -0.032810 0.051233 -0.082366 0.359611 15 C 0.001208 -0.050502 -0.027184 -0.037706 0.012180 0.000112 16 H 0.005958 0.007168 -0.008471 -0.028115 -0.004720 0.004916 17 H -0.003926 -0.031792 0.006028 -0.001963 0.002350 0.006976 18 H -0.000271 -0.003009 -0.003561 0.007987 -0.002994 -0.001066 19 O 0.036729 0.061233 -0.011894 -0.002965 -0.000619 -0.009438 20 H 0.015482 -0.022428 -0.000548 0.001104 0.000703 0.001055 21 O 0.004357 0.004791 -0.104156 -0.011333 -0.012937 0.085485 22 O 0.002036 0.002294 -0.030762 -0.001553 -0.000633 -0.118951 13 14 15 16 17 18 1 H 0.000009 0.000906 0.015194 -0.002849 0.002254 0.000904 2 C -0.010930 0.010386 0.024645 -0.017366 0.010324 -0.021181 3 H -0.002459 0.001676 -0.027820 0.011511 -0.004705 -0.002332 4 H -0.000301 0.000204 -0.010090 -0.001070 0.002606 -0.021635 5 C -0.003185 0.005590 -0.212914 0.016007 -0.091502 -0.058384 6 C -0.031429 -0.021187 -0.034770 -0.023746 -0.016672 0.001550 7 H -0.017714 -0.005591 0.001208 0.005958 -0.003926 -0.000271 8 H -0.010236 -0.017470 -0.050502 0.007168 -0.031792 -0.003009 9 C -0.026086 -0.032810 -0.027184 -0.008471 0.006028 -0.003561 10 H -0.080642 0.051233 -0.037706 -0.028115 -0.001963 0.007987 11 H 0.054596 -0.082366 0.012180 -0.004720 0.002350 -0.002994 12 C 0.348956 0.359611 0.000112 0.004916 0.006976 -0.001066 13 H 0.768799 -0.290714 0.016650 0.002296 0.001456 0.000296 14 H -0.290714 0.766311 -0.010316 -0.002492 0.000294 -0.000282 15 C 0.016650 -0.010316 6.466476 0.336035 0.428445 0.470475 16 H 0.002296 -0.002492 0.336035 0.388035 0.000079 -0.030533 17 H 0.001456 0.000294 0.428445 0.000079 0.385515 -0.004499 18 H 0.000296 -0.000282 0.470475 -0.030533 -0.004499 0.471961 19 O -0.000670 -0.001408 0.026421 -0.001839 0.013141 0.000280 20 H 0.000009 -0.000002 0.017831 -0.001917 0.009579 0.012839 21 O 0.016729 0.013487 0.001187 0.000445 -0.000259 -0.000039 22 O 0.036818 0.035421 -0.000091 0.000092 -0.000067 -0.000005 19 20 21 22 1 H 0.024941 -0.007614 -0.000080 -0.000043 2 C 0.059884 -0.049756 0.002039 0.000030 3 H 0.009344 -0.001150 0.000831 0.000074 4 H 0.023938 -0.003911 -0.000038 0.000005 5 C -0.735398 0.046499 -0.005132 0.000705 6 C 0.124422 -0.002932 -0.008843 0.008989 7 H 0.036729 0.015482 0.004357 0.002036 8 H 0.061233 -0.022428 0.004791 0.002294 9 C -0.011894 -0.000548 -0.104156 -0.030762 10 H -0.002965 0.001104 -0.011333 -0.001553 11 H -0.000619 0.000703 -0.012937 -0.000633 12 C -0.009438 0.001055 0.085485 -0.118951 13 H -0.000670 0.000009 0.016729 0.036818 14 H -0.001408 -0.000002 0.013487 0.035421 15 C 0.026421 0.017831 0.001187 -0.000091 16 H -0.001839 -0.001917 0.000445 0.000092 17 H 0.013141 0.009579 -0.000259 -0.000067 18 H 0.000280 0.012839 -0.000039 -0.000005 19 O 9.166284 0.146682 0.000354 0.000046 20 H 0.146682 0.696694 -0.000029 -0.000026 21 O 0.000354 -0.000029 8.441307 -0.273307 22 O 0.000046 -0.000026 -0.273307 8.734152 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002582 -0.001095 0.002050 -0.003830 -0.001290 0.002432 2 C -0.001095 -0.001302 -0.001289 0.002265 -0.000513 -0.000512 3 H 0.002050 -0.001289 0.003816 -0.003663 -0.001823 0.002522 4 H -0.003830 0.002265 -0.003663 0.008868 0.000074 -0.002313 5 C -0.001290 -0.000513 -0.001823 0.000074 0.007358 -0.010032 6 C 0.002432 -0.000512 0.002522 -0.002313 -0.010032 0.020720 7 H 0.000431 0.000025 0.000897 0.000231 -0.005811 0.003176 8 H 0.000043 0.000228 0.000041 -0.000222 0.001256 0.000991 9 C -0.001401 0.000485 -0.002075 0.001415 0.006937 -0.017213 10 H -0.000193 -0.002804 -0.001123 0.000385 -0.002360 0.002176 11 H 0.000684 0.003893 0.001974 -0.000671 -0.002413 0.003584 12 C -0.000589 -0.001241 -0.001266 0.000133 0.006114 -0.003467 13 H -0.000068 0.000772 0.000101 0.000082 0.000536 -0.000607 14 H 0.000093 -0.001168 -0.000175 -0.000102 0.000480 -0.001908 15 C 0.000030 0.002812 0.000620 -0.001574 0.004686 -0.000817 16 H -0.000524 -0.000042 -0.001809 0.001263 0.000454 0.002063 17 H -0.000168 -0.000209 -0.000430 0.000460 -0.000255 0.001389 18 H 0.000597 -0.000769 0.001326 -0.002462 -0.003683 -0.001765 19 O 0.000382 0.000801 0.000438 -0.000819 -0.000423 0.000972 20 H -0.000226 -0.000440 -0.000214 0.000437 0.000032 -0.000078 21 O 0.000071 0.000162 0.000108 -0.000016 0.000014 -0.001892 22 O -0.000010 -0.000121 -0.000032 -0.000004 -0.000091 0.001209 7 8 9 10 11 12 1 H 0.000431 0.000043 -0.001401 -0.000193 0.000684 -0.000589 2 C 0.000025 0.000228 0.000485 -0.002804 0.003893 -0.001241 3 H 0.000897 0.000041 -0.002075 -0.001123 0.001974 -0.001266 4 H 0.000231 -0.000222 0.001415 0.000385 -0.000671 0.000133 5 C -0.005811 0.001256 0.006937 -0.002360 -0.002413 0.006114 6 C 0.003176 0.000991 -0.017213 0.002176 0.003584 -0.003467 7 H 0.008816 -0.007170 -0.000575 -0.005600 0.006833 0.000220 8 H -0.007170 0.006948 -0.001205 0.005693 -0.005512 0.001810 9 C -0.000575 -0.001205 0.053748 -0.001021 -0.001623 -0.020051 10 H -0.005600 0.005693 -0.001021 -0.008336 0.008032 -0.006787 11 H 0.006833 -0.005512 -0.001623 0.008032 -0.007914 -0.006978 12 C 0.000220 0.001810 -0.020051 -0.006787 -0.006978 0.007809 13 H 0.004485 -0.006322 -0.012388 0.007685 -0.004956 0.008646 14 H -0.006973 0.004117 -0.013623 -0.004864 0.006975 0.009977 15 C 0.000999 -0.001211 0.000524 0.003971 -0.003344 -0.000057 16 H -0.000271 0.000843 -0.003083 0.002529 -0.001646 -0.001084 17 H -0.000035 0.000089 -0.001147 0.000546 -0.000171 -0.000332 18 H -0.000021 0.000283 0.001626 -0.000850 0.000471 -0.000059 19 O 0.001117 -0.000791 -0.000116 -0.000040 -0.000020 -0.000098 20 H -0.000567 0.000530 -0.000166 0.000125 -0.000068 -0.000007 21 O 0.000145 -0.000017 0.026880 0.003374 0.003839 -0.017768 22 O -0.000118 -0.000073 -0.012444 0.000411 0.000227 0.001611 13 14 15 16 17 18 1 H -0.000068 0.000093 0.000030 -0.000524 -0.000168 0.000597 2 C 0.000772 -0.001168 0.002812 -0.000042 -0.000209 -0.000769 3 H 0.000101 -0.000175 0.000620 -0.001809 -0.000430 0.001326 4 H 0.000082 -0.000102 -0.001574 0.001263 0.000460 -0.002462 5 C 0.000536 0.000480 0.004686 0.000454 -0.000255 -0.003683 6 C -0.000607 -0.001908 -0.000817 0.002063 0.001389 -0.001765 7 H 0.004485 -0.006973 0.000999 -0.000271 -0.000035 -0.000021 8 H -0.006322 0.004117 -0.001211 0.000843 0.000089 0.000283 9 C -0.012388 -0.013623 0.000524 -0.003083 -0.001147 0.001626 10 H 0.007685 -0.004864 0.003971 0.002529 0.000546 -0.000850 11 H -0.004956 0.006975 -0.003344 -0.001646 -0.000171 0.000471 12 C 0.008646 0.009977 -0.000057 -0.001084 -0.000332 -0.000059 13 H 0.033534 -0.016056 -0.001249 -0.000111 0.000124 -0.000150 14 H -0.016056 0.037074 0.000955 0.000122 -0.000051 0.000084 15 C -0.001249 0.000955 -0.004909 -0.002420 -0.000932 0.002780 16 H -0.000111 0.000122 -0.002420 0.007244 0.002959 -0.006307 17 H 0.000124 -0.000051 -0.000932 0.002959 0.002508 -0.004417 18 H -0.000150 0.000084 0.002780 -0.006307 -0.004417 0.012938 19 O -0.000096 0.000045 -0.001279 -0.000675 -0.000448 0.001370 20 H 0.000049 -0.000019 0.000488 0.000418 0.000470 -0.001035 21 O -0.013130 -0.014013 0.000019 0.000118 0.000068 -0.000017 22 O 0.009062 0.009368 -0.000118 -0.000043 -0.000011 -0.000003 19 20 21 22 1 H 0.000382 -0.000226 0.000071 -0.000010 2 C 0.000801 -0.000440 0.000162 -0.000121 3 H 0.000438 -0.000214 0.000108 -0.000032 4 H -0.000819 0.000437 -0.000016 -0.000004 5 C -0.000423 0.000032 0.000014 -0.000091 6 C 0.000972 -0.000078 -0.001892 0.001209 7 H 0.001117 -0.000567 0.000145 -0.000118 8 H -0.000791 0.000530 -0.000017 -0.000073 9 C -0.000116 -0.000166 0.026880 -0.012444 10 H -0.000040 0.000125 0.003374 0.000411 11 H -0.000020 -0.000068 0.003839 0.000227 12 C -0.000098 -0.000007 -0.017768 0.001611 13 H -0.000096 0.000049 -0.013130 0.009062 14 H 0.000045 -0.000019 -0.014013 0.009368 15 C -0.001279 0.000488 0.000019 -0.000118 16 H -0.000675 0.000418 0.000118 -0.000043 17 H -0.000448 0.000470 0.000068 -0.000011 18 H 0.001370 -0.001035 -0.000017 -0.000003 19 O -0.000068 -0.000333 -0.000020 0.000001 20 H -0.000333 0.000612 0.000006 -0.000003 21 O -0.000020 0.000006 0.460058 -0.165590 22 O 0.000001 -0.000003 -0.165590 0.871781 Mulliken charges and spin densities: 1 2 1 H 0.230631 0.000001 2 C -1.233262 -0.000060 3 H 0.382680 -0.000008 4 H 0.194704 -0.000064 5 C 2.087420 -0.000753 6 C -0.666362 0.000629 7 H 0.269673 0.000233 8 H 0.292944 0.000348 9 C -0.117192 0.003483 10 H 0.212922 0.000950 11 H 0.215405 0.001196 12 C -0.394074 -0.023465 13 H 0.227753 0.009943 14 H 0.219518 0.010338 15 C -1.405467 -0.000027 16 H 0.350579 -0.000003 17 H 0.286337 0.000006 18 H 0.183502 -0.000063 19 O -0.929469 -0.000101 20 H 0.141835 0.000011 21 O -0.154857 0.282398 22 O -0.395222 0.715008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.425247 -0.000131 5 C 2.087420 -0.000753 6 C -0.103745 0.001209 9 C 0.311135 0.005628 12 C 0.053198 -0.003184 15 C -0.585049 -0.000087 19 O -0.787634 -0.000090 21 O -0.154857 0.282398 22 O -0.395222 0.715008 APT charges: 1 1 H -0.004725 2 C -0.006637 3 H 0.004182 4 H -0.003112 5 C 0.535757 6 C 0.033679 7 H -0.024059 8 H -0.045073 9 C 0.025867 10 H -0.006406 11 H -0.004858 12 C 0.446441 13 H -0.025510 14 H -0.023918 15 C -0.029232 16 H 0.002265 17 H -0.020499 18 H -0.004415 19 O -0.648458 20 H 0.237391 21 O -0.329380 22 O -0.109302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010292 5 C 0.535757 6 C -0.035453 9 C 0.014604 12 C 0.397014 15 C -0.051881 19 O -0.411067 21 O -0.329380 22 O -0.109302 Electronic spatial extent (au): = 1995.7727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0811 Y= 0.5456 Z= 0.9822 Tot= 2.3650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.3668 YY= -54.3351 ZZ= -54.4596 XY= -2.9109 XZ= 4.0641 YZ= 2.4812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3129 YY= 7.7187 ZZ= 7.5942 XY= -2.9109 XZ= 4.0641 YZ= 2.4812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.3744 YYY= 7.8978 ZZZ= -1.8189 XYY= 0.4921 XXY= 0.9552 XXZ= 9.6239 XZZ= -8.1612 YZZ= 2.4651 YYZ= 4.2374 XYZ= 5.7230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2367.6614 YYYY= -239.7672 ZZZZ= -246.8674 XXXY= -18.6433 XXXZ= 33.5635 YYYX= 31.7354 YYYZ= 7.0578 ZZZX= -3.0089 ZZZY= -0.0910 XXYY= -361.9909 XXZZ= -361.5611 YYZZ= -81.8293 XXYZ= 21.4675 YYXZ= 9.8421 ZZXY= 5.3108 N-N= 4.753363467959D+02 E-N=-2.030508755491D+03 KE= 4.593153847898D+02 Exact polarizability: 110.213 -1.944 81.814 0.686 0.266 79.807 Approx polarizability: 100.610 -1.215 91.939 0.101 0.323 88.122 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00391 -0.00140 -0.00131 2 C(13) 0.00001 0.00683 0.00244 0.00228 3 H(1) 0.00000 -0.00085 -0.00030 -0.00028 4 H(1) 0.00000 -0.00791 -0.00282 -0.00264 5 C(13) -0.00021 -0.23437 -0.08363 -0.07818 6 C(13) -0.00070 -0.79014 -0.28194 -0.26356 7 H(1) 0.00009 0.40855 0.14578 0.13628 8 H(1) 0.00009 0.41046 0.14646 0.13692 9 C(13) -0.00101 -1.13871 -0.40632 -0.37983 10 H(1) -0.00008 -0.35543 -0.12683 -0.11856 11 H(1) -0.00008 -0.35675 -0.12730 -0.11900 12 C(13) -0.01083 -12.17498 -4.34434 -4.06114 13 H(1) 0.00496 22.18746 7.91704 7.40094 14 H(1) 0.00504 22.53351 8.04052 7.51637 15 C(13) 0.00001 0.00590 0.00211 0.00197 16 H(1) 0.00000 -0.00126 -0.00045 -0.00042 17 H(1) 0.00000 -0.00388 -0.00138 -0.00129 18 H(1) 0.00000 -0.00767 -0.00274 -0.00256 19 O(17) -0.00002 0.01481 0.00528 0.00494 20 H(1) 0.00000 0.00466 0.00166 0.00156 21 O(17) 0.03910 -23.70199 -8.45746 -7.90613 22 O(17) 0.03929 -23.81907 -8.49924 -7.94519 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001047 -0.000631 -0.000416 2 Atom 0.001197 -0.000608 -0.000589 3 Atom 0.001366 -0.000613 -0.000753 4 Atom 0.000752 -0.000375 -0.000378 5 Atom 0.001397 -0.000748 -0.000649 6 Atom 0.002320 -0.001576 -0.000744 7 Atom 0.002396 -0.001134 -0.001263 8 Atom 0.002417 -0.000944 -0.001473 9 Atom 0.008435 -0.005182 -0.003252 10 Atom 0.007230 -0.004098 -0.003132 11 Atom 0.007178 -0.003584 -0.003594 12 Atom 0.014363 -0.001379 -0.012985 13 Atom 0.006295 0.002508 -0.008803 14 Atom 0.006214 -0.001836 -0.004377 15 Atom 0.001202 -0.000644 -0.000558 16 Atom 0.001370 -0.000721 -0.000649 17 Atom 0.001049 -0.000631 -0.000418 18 Atom 0.000754 -0.000394 -0.000359 19 Atom 0.000415 -0.000191 -0.000224 20 Atom 0.000816 -0.000361 -0.000455 21 Atom -0.807487 -0.725903 1.533390 22 Atom -1.528531 -1.332130 2.860661 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000132 -0.000619 0.000041 2 Atom -0.000273 -0.000351 0.000058 3 Atom -0.000730 -0.000419 0.000133 4 Atom -0.000203 -0.000178 0.000030 5 Atom 0.000311 -0.000063 0.000018 6 Atom 0.000259 -0.000072 0.000151 7 Atom 0.001176 -0.000970 -0.000313 8 Atom 0.001463 0.000471 0.000181 9 Atom 0.000909 -0.000252 0.000404 10 Atom -0.001859 0.003650 -0.000511 11 Atom -0.003069 -0.002665 0.000696 12 Atom 0.011649 -0.002365 -0.002487 13 Atom 0.012193 0.004908 0.003723 14 Atom 0.009286 -0.009241 -0.006625 15 Atom -0.000132 0.000422 -0.000036 16 Atom -0.000534 0.000653 -0.000146 17 Atom 0.000096 0.000622 0.000040 18 Atom -0.000129 0.000236 -0.000023 19 Atom 0.000215 -0.000073 -0.000025 20 Atom 0.000348 0.000067 0.000002 21 Atom 0.042599 0.002854 0.456430 22 Atom 0.017430 0.017235 0.845423 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.346 -0.124 -0.115 0.3000 0.6691 0.6800 1 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.1804 0.7397 -0.6483 Bcc 0.0013 0.685 0.244 0.228 0.9367 -0.0718 -0.3426 Baa -0.0007 -0.088 -0.032 -0.030 0.0927 -0.4867 0.8686 2 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.2154 0.8615 0.4598 Bcc 0.0013 0.175 0.062 0.058 0.9721 -0.1445 -0.1847 Baa -0.0009 -0.456 -0.163 -0.152 0.3408 0.9165 0.2096 3 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 0.0983 -0.2565 0.9615 Bcc 0.0017 0.899 0.321 0.300 0.9350 -0.3071 -0.1775 Baa -0.0004 -0.219 -0.078 -0.073 0.2033 0.9468 0.2496 4 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 0.0990 -0.2735 0.9568 Bcc 0.0008 0.435 0.155 0.145 0.9741 -0.1698 -0.1493 Baa -0.0008 -0.107 -0.038 -0.036 -0.1433 0.9732 -0.1800 5 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.0027 0.1823 0.9832 Bcc 0.0014 0.194 0.069 0.065 0.9897 0.1405 -0.0287 Baa -0.0016 -0.218 -0.078 -0.073 -0.0678 0.9823 -0.1744 6 C(13) Bbb -0.0007 -0.096 -0.034 -0.032 0.0084 0.1754 0.9845 Bcc 0.0023 0.314 0.112 0.105 0.9977 0.0653 -0.0201 Baa -0.0015 -0.810 -0.289 -0.270 0.0341 0.5659 0.8237 7 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 -0.3645 0.7745 -0.5170 Bcc 0.0030 1.599 0.570 0.533 0.9306 0.2826 -0.2327 Baa -0.0015 -0.817 -0.291 -0.272 -0.0610 -0.1527 0.9864 8 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 -0.3609 0.9248 0.1208 Bcc 0.0030 1.612 0.575 0.538 0.9306 0.3486 0.1116 Baa -0.0053 -0.715 -0.255 -0.238 -0.0682 0.9777 -0.1988 9 C(13) Bbb -0.0032 -0.426 -0.152 -0.142 0.0057 0.1996 0.9799 Bcc 0.0085 1.141 0.407 0.380 0.9977 0.0657 -0.0191 Baa -0.0044 -2.363 -0.843 -0.788 0.2667 0.8738 -0.4067 10 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 -0.1996 0.4629 0.8636 Bcc 0.0087 4.630 1.652 1.544 0.9429 -0.1491 0.2979 Baa -0.0044 -2.347 -0.837 -0.783 0.2676 0.9620 0.0546 11 H(1) Bbb -0.0042 -2.249 -0.802 -0.750 0.1981 -0.1104 0.9739 Bcc 0.0086 4.596 1.640 1.533 0.9429 -0.2498 -0.2201 Baa -0.0135 -1.811 -0.646 -0.604 -0.0015 0.2025 0.9793 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 -0.4799 0.8590 -0.1784 Bcc 0.0209 2.800 0.999 0.934 0.8773 0.4702 -0.0958 Baa -0.0103 -5.475 -1.954 -1.826 -0.2655 -0.0275 0.9637 13 H(1) Bbb -0.0079 -4.206 -1.501 -1.403 -0.6151 0.7745 -0.1473 Bcc 0.0181 9.681 3.454 3.229 0.7424 0.6319 0.2225 Baa -0.0102 -5.445 -1.943 -1.816 0.2714 0.3940 0.8781 14 H(1) Bbb -0.0079 -4.193 -1.496 -1.398 -0.6139 0.7736 -0.1573 Bcc 0.0181 9.638 3.439 3.215 0.7413 0.4963 -0.4518 Baa -0.0007 -0.088 -0.032 -0.030 -0.1107 0.6986 0.7069 15 C(13) Bbb -0.0006 -0.087 -0.031 -0.029 0.2038 0.7122 -0.6718 Bcc 0.0013 0.175 0.063 0.059 0.9727 -0.0697 0.2212 Baa -0.0009 -0.457 -0.163 -0.152 0.3410 0.7793 -0.5257 16 H(1) Bbb -0.0008 -0.445 -0.159 -0.148 -0.0968 0.5853 0.8050 Bcc 0.0017 0.902 0.322 0.301 0.9351 -0.2236 0.2750 Baa -0.0006 -0.346 -0.123 -0.115 -0.3022 -0.3652 0.8805 17 H(1) Bbb -0.0006 -0.339 -0.121 -0.113 -0.1733 0.9294 0.3260 Bcc 0.0013 0.685 0.244 0.228 0.9374 0.0541 0.3441 Baa -0.0004 -0.219 -0.078 -0.073 0.2065 0.7747 -0.5977 18 H(1) Bbb -0.0004 -0.216 -0.077 -0.072 -0.0890 0.6232 0.7770 Bcc 0.0008 0.435 0.155 0.145 0.9744 -0.1072 0.1976 Baa -0.0003 0.019 0.007 0.006 -0.2972 0.9528 0.0624 19 O(17) Bbb -0.0002 0.017 0.006 0.006 0.1215 -0.0271 0.9922 Bcc 0.0005 -0.036 -0.013 -0.012 0.9471 0.3024 -0.1077 Baa -0.0005 -0.252 -0.090 -0.084 -0.2150 0.6560 0.7234 20 H(1) Bbb -0.0004 -0.235 -0.084 -0.078 -0.1591 0.7074 -0.6887 Bcc 0.0009 0.488 0.174 0.163 0.9636 0.2632 0.0478 Baa -0.8525 61.687 22.011 20.576 -0.6762 0.7238 -0.1377 21 O(17) Bbb -0.7697 55.692 19.872 18.577 0.7367 0.6631 -0.1323 Bcc 1.6222 -117.379 -41.884 -39.153 0.0045 0.1909 0.9816 Baa -1.5337 110.979 39.600 37.018 0.9383 -0.3401 0.0618 22 O(17) Bbb -1.4911 107.894 38.499 35.990 0.3457 0.9209 -0.1803 Bcc 3.0248 -218.872 -78.099 -73.008 0.0044 0.1905 0.9817 --------------------------------------------------------------------------------- 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 --- -5.0123 -0.0004 -0.0001 0.0005 3.0163 16.8817 Low frequencies --- 48.1515 60.4022 99.6002 Diagonal vibrational polarizability: 27.0436314 23.0148964 50.4505423 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 -- 48.0720 60.2117 99.5832 Red. masses -- 5.1935 2.3769 3.1875 Frc consts -- 0.0071 0.0051 0.0186 IR Inten -- 1.2300 3.3943 0.1319 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.09 0.05 -0.24 -0.11 0.04 -0.20 0.02 0.01 2 6 0.09 -0.04 0.08 -0.10 -0.05 0.05 -0.09 0.02 -0.01 3 1 0.10 -0.04 0.08 -0.05 -0.06 0.18 -0.05 0.00 0.04 4 1 0.09 -0.02 0.16 -0.08 -0.01 -0.06 -0.07 0.05 -0.12 5 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 6 6 0.00 -0.02 -0.10 0.00 0.02 0.10 0.00 0.02 0.12 7 1 0.09 0.02 -0.09 0.00 0.12 0.15 -0.06 0.00 0.11 8 1 -0.09 -0.05 -0.07 0.00 -0.06 0.19 0.05 0.03 0.11 9 6 0.00 -0.05 -0.27 0.00 0.00 -0.02 0.00 0.03 0.20 10 1 0.02 -0.26 -0.36 0.04 -0.21 -0.12 -0.12 0.27 0.31 11 1 -0.02 0.10 -0.44 -0.04 0.15 -0.19 0.11 -0.14 0.39 12 6 0.00 -0.01 -0.06 0.00 0.04 0.18 0.00 -0.04 -0.16 13 1 0.04 -0.17 0.11 -0.02 -0.19 0.42 -0.17 0.09 -0.32 14 1 -0.04 0.20 0.04 0.02 0.34 0.31 0.19 -0.21 -0.26 15 6 -0.09 0.07 0.06 0.10 0.06 0.03 0.09 -0.02 -0.01 16 1 -0.09 0.07 0.06 0.06 0.12 0.14 0.07 0.01 0.04 17 1 -0.14 0.10 0.02 0.23 0.12 0.00 0.19 -0.02 0.02 18 1 -0.09 0.07 0.14 0.08 -0.01 -0.06 0.08 -0.07 -0.09 19 8 0.00 0.01 0.05 0.00 -0.02 -0.10 -0.01 0.00 -0.04 20 1 -0.06 0.03 0.02 0.05 0.02 -0.13 0.04 0.00 -0.03 21 8 0.00 -0.04 -0.21 0.00 -0.03 -0.14 0.00 -0.04 -0.22 22 8 0.00 0.07 0.37 0.00 -0.02 -0.07 0.00 0.03 0.13 4 5 6 A A A Frequencies -- 105.8520 134.6020 233.5408 Red. masses -- 5.1337 2.1222 1.2218 Frc consts -- 0.0339 0.0227 0.0393 IR Inten -- 3.7199 1.5742 13.9862 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.01 0.00 0.33 0.05 -0.04 0.46 0.15 0.00 2 6 -0.15 -0.03 0.00 0.08 -0.01 -0.02 0.00 0.00 0.01 3 1 -0.27 0.06 -0.01 -0.05 0.07 -0.17 -0.34 0.21 -0.27 4 1 -0.20 -0.17 0.02 0.03 -0.14 0.16 -0.13 -0.38 0.30 5 6 -0.03 0.01 0.00 0.00 -0.01 -0.04 0.02 0.00 0.01 6 6 0.06 0.20 -0.04 0.00 -0.03 -0.12 0.00 0.00 0.04 7 1 0.11 0.18 -0.05 -0.06 -0.23 -0.21 0.02 0.05 0.07 8 1 0.12 0.21 -0.05 0.05 0.13 -0.28 0.01 -0.04 0.08 9 6 0.02 0.25 -0.03 0.00 0.03 0.16 -0.02 0.00 -0.03 10 1 0.02 0.27 -0.02 0.09 0.18 0.23 -0.05 -0.04 -0.05 11 1 0.02 0.23 -0.01 -0.09 -0.09 0.28 -0.02 0.04 -0.06 12 6 -0.04 0.15 -0.03 0.00 0.03 0.16 -0.03 0.01 -0.03 13 1 -0.14 0.13 -0.03 -0.09 -0.09 0.27 -0.03 0.02 -0.04 14 1 -0.11 0.12 -0.03 0.10 0.18 0.21 -0.04 -0.01 -0.04 15 6 -0.16 -0.03 0.00 -0.07 0.00 -0.02 0.09 0.02 0.01 16 1 -0.26 0.05 -0.03 0.04 -0.11 -0.12 0.18 -0.06 0.00 17 1 -0.10 -0.02 0.00 -0.28 -0.04 -0.03 -0.01 -0.01 0.02 18 1 -0.20 -0.15 0.04 -0.03 0.17 0.09 0.13 0.14 0.00 19 8 0.14 -0.15 0.03 0.00 0.01 0.00 0.00 0.01 -0.03 20 1 0.23 -0.14 0.03 -0.02 -0.02 0.02 0.30 -0.19 0.19 21 8 0.13 -0.04 -0.01 0.00 -0.02 -0.12 -0.03 0.00 0.01 22 8 0.01 -0.28 0.06 0.00 0.01 0.00 -0.04 -0.01 0.00 7 8 9 A A A Frequencies -- 244.9255 266.2730 288.3627 Red. masses -- 2.9378 1.2309 1.1069 Frc consts -- 0.1038 0.0514 0.0542 IR Inten -- 1.1522 12.2025 51.4652 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.13 0.01 0.07 0.08 -0.02 -0.29 -0.10 0.00 2 6 0.20 -0.04 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 3 1 0.38 -0.17 0.10 -0.05 0.07 -0.09 0.19 -0.12 0.18 4 1 0.27 0.19 -0.02 -0.02 -0.02 0.01 0.08 0.21 -0.19 5 6 0.07 -0.05 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 6 6 0.03 -0.04 -0.02 -0.01 0.00 -0.03 0.01 0.02 -0.02 7 1 0.08 -0.07 -0.04 -0.03 -0.04 -0.05 0.01 -0.01 -0.03 8 1 0.09 0.00 -0.06 -0.02 0.03 -0.07 0.01 0.04 -0.05 9 6 -0.09 0.09 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 10 1 -0.13 0.12 0.02 0.04 0.00 0.03 0.02 0.01 0.00 11 1 -0.15 0.06 0.04 0.02 -0.05 0.04 0.01 0.00 0.01 12 6 -0.11 0.12 -0.01 0.00 -0.06 0.02 -0.02 -0.02 0.01 13 1 -0.14 0.11 0.01 0.00 -0.07 0.03 -0.03 -0.02 0.01 14 1 -0.13 0.12 0.00 0.01 -0.05 0.03 -0.03 -0.02 0.01 15 6 0.14 -0.06 -0.02 -0.04 0.04 0.00 0.01 0.02 0.00 16 1 -0.04 0.12 0.12 -0.39 0.37 0.20 0.17 -0.12 -0.09 17 1 0.46 0.01 -0.01 0.41 0.21 -0.06 -0.23 -0.04 0.01 18 1 0.07 -0.31 -0.17 -0.18 -0.41 -0.10 0.08 0.24 0.08 19 8 0.02 0.01 0.02 0.04 -0.01 0.01 0.04 0.00 0.00 20 1 -0.10 0.05 -0.03 0.30 -0.19 0.22 0.51 -0.36 0.40 21 8 -0.08 0.05 -0.01 -0.03 -0.03 0.00 -0.04 -0.01 0.00 22 8 -0.15 -0.10 0.02 0.00 0.04 -0.01 -0.03 0.01 0.00 10 11 12 A A A Frequencies -- 304.2104 351.5054 371.8961 Red. masses -- 3.3061 2.2922 2.5202 Frc consts -- 0.1803 0.1669 0.2054 IR Inten -- 27.8767 4.3735 1.2882 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.14 -0.01 0.23 -0.02 -0.03 0.10 -0.34 0.04 2 6 0.01 0.07 -0.04 0.16 -0.01 -0.01 0.01 -0.09 0.16 3 1 -0.01 0.08 -0.09 0.27 -0.10 -0.09 -0.04 -0.02 0.34 4 1 0.00 0.03 -0.06 0.21 0.16 0.12 -0.02 -0.15 0.34 5 6 0.07 0.04 0.00 0.00 -0.01 -0.04 0.00 0.09 -0.02 6 6 0.04 0.08 0.02 0.00 0.03 0.17 0.01 0.13 -0.02 7 1 0.01 0.12 0.04 -0.08 0.28 0.30 0.01 0.13 -0.02 8 1 0.02 0.03 0.07 0.08 -0.17 0.38 0.01 0.12 -0.01 9 6 0.03 0.00 0.00 0.00 0.00 0.04 0.05 0.06 -0.01 10 1 0.09 -0.02 -0.01 -0.08 -0.07 0.00 0.13 0.06 -0.01 11 1 0.11 0.02 -0.01 0.06 0.06 -0.02 0.13 0.06 -0.01 12 6 -0.07 -0.12 0.02 0.00 0.01 0.00 -0.02 -0.08 0.02 13 1 -0.10 -0.12 0.01 -0.01 0.02 -0.02 -0.06 -0.09 0.01 14 1 -0.09 -0.13 0.02 0.02 -0.02 -0.01 -0.06 -0.08 0.02 15 6 0.00 0.05 0.02 -0.16 0.00 -0.01 0.00 -0.14 -0.12 16 1 0.10 -0.05 -0.05 -0.26 0.05 -0.12 -0.05 -0.14 -0.31 17 1 -0.18 0.02 0.00 -0.26 0.01 -0.04 0.10 -0.33 0.08 18 1 0.04 0.20 0.12 -0.20 -0.08 0.18 -0.03 -0.26 -0.26 19 8 0.24 -0.12 0.01 -0.02 -0.02 -0.15 -0.01 0.10 -0.02 20 1 -0.32 0.42 -0.56 0.21 -0.09 -0.06 0.03 0.06 0.02 21 8 -0.17 -0.07 0.01 0.01 0.01 0.00 -0.05 -0.07 0.01 22 8 -0.11 0.07 -0.01 0.00 0.00 0.00 0.01 0.06 -0.01 13 14 15 A A A Frequencies -- 466.9948 471.5816 508.8424 Red. masses -- 3.3997 2.5376 3.1481 Frc consts -- 0.4368 0.3325 0.4802 IR Inten -- 0.0892 9.7449 9.2286 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.09 0.03 -0.03 0.36 0.17 -0.17 0.07 -0.02 2 6 -0.08 0.01 0.06 0.00 0.16 0.07 -0.04 -0.06 -0.10 3 1 -0.23 0.16 0.28 0.07 0.09 -0.10 -0.16 0.03 -0.08 4 1 -0.15 -0.20 -0.07 0.03 0.26 -0.01 -0.09 -0.24 -0.34 5 6 0.14 0.10 -0.01 -0.01 0.03 0.15 0.14 -0.10 0.02 6 6 0.03 -0.13 0.02 -0.01 -0.01 -0.06 0.20 -0.01 0.00 7 1 -0.07 -0.15 0.01 0.12 -0.27 -0.20 0.33 -0.01 -0.01 8 1 -0.08 -0.12 0.00 -0.13 0.19 -0.29 0.31 0.01 -0.02 9 6 0.00 -0.17 0.03 0.00 0.00 -0.03 0.11 0.10 -0.02 10 1 -0.09 -0.16 0.04 0.01 0.01 -0.02 0.14 0.09 -0.03 11 1 -0.09 -0.16 0.03 -0.01 -0.01 -0.02 0.14 0.09 -0.01 12 6 0.08 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 13 1 0.19 0.08 -0.01 0.01 -0.02 0.02 -0.07 -0.04 0.01 14 1 0.19 0.07 -0.02 -0.03 0.03 0.01 -0.07 -0.04 0.01 15 6 -0.08 -0.03 -0.04 0.01 -0.12 0.13 -0.04 -0.03 0.13 16 1 -0.23 0.03 -0.33 -0.02 -0.14 -0.04 -0.18 0.06 0.07 17 1 -0.18 -0.14 0.04 0.05 -0.28 0.28 -0.16 0.06 0.02 18 1 -0.15 -0.20 0.15 -0.01 -0.21 0.05 -0.10 -0.14 0.42 19 8 0.14 0.13 -0.04 -0.02 -0.05 -0.17 -0.12 0.14 -0.04 20 1 0.12 0.16 -0.06 0.28 0.03 -0.22 -0.14 0.00 0.09 21 8 -0.01 0.13 -0.03 0.00 0.00 0.00 -0.08 -0.05 0.01 22 8 -0.13 -0.10 0.02 0.01 0.00 0.00 -0.05 0.03 0.00 16 17 18 A A A Frequencies -- 564.2861 763.3014 774.7581 Red. masses -- 3.8516 1.1032 3.6760 Frc consts -- 0.7226 0.3787 1.3001 IR Inten -- 18.4222 2.2846 1.3664 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.03 -0.01 -0.02 0.03 0.03 -0.07 0.25 0.23 2 6 0.00 0.01 0.01 0.00 0.02 0.02 -0.03 0.17 0.18 3 1 0.11 -0.09 -0.13 -0.02 0.03 0.02 -0.05 0.19 0.18 4 1 0.05 0.15 0.16 -0.01 0.00 0.00 -0.03 0.18 0.14 5 6 -0.12 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 6 6 0.03 0.13 -0.03 0.00 -0.01 -0.05 0.19 -0.17 0.04 7 1 0.03 0.11 -0.03 0.08 0.32 0.11 0.30 -0.18 0.03 8 1 0.03 0.12 -0.01 -0.06 -0.27 0.23 0.29 -0.13 0.01 9 6 0.23 -0.06 0.01 0.00 -0.01 -0.07 0.04 0.05 -0.01 10 1 0.38 -0.04 0.01 0.01 0.49 0.18 -0.05 0.00 -0.02 11 1 0.38 -0.03 -0.01 -0.01 -0.39 0.35 -0.04 0.04 -0.01 12 6 0.19 -0.04 0.01 0.00 0.00 -0.03 -0.01 0.03 -0.01 13 1 0.33 -0.01 0.00 0.16 -0.18 0.19 -0.09 0.02 -0.01 14 1 0.34 -0.02 0.00 -0.17 0.24 0.10 -0.08 0.01 -0.01 15 6 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.04 0.10 -0.24 16 1 0.11 -0.04 0.16 0.02 -0.02 0.02 -0.07 0.12 -0.28 17 1 0.13 0.03 -0.01 0.02 -0.02 0.03 -0.08 0.14 -0.30 18 1 0.04 0.08 -0.20 0.01 0.00 -0.01 -0.04 0.10 -0.20 19 8 -0.11 -0.09 0.02 0.00 0.00 0.00 -0.09 -0.11 0.02 20 1 -0.07 -0.09 0.03 0.01 0.00 0.00 -0.07 -0.09 0.00 21 8 -0.07 0.14 -0.03 0.00 0.00 0.01 -0.03 -0.05 0.01 22 8 -0.20 -0.09 0.02 0.00 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 861.1823 936.4588 944.6183 Red. masses -- 1.2947 2.4061 1.4802 Frc consts -- 0.5657 1.2432 0.7782 IR Inten -- 0.3924 12.8017 0.0369 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.03 -0.04 -0.16 0.00 0.04 -0.06 0.32 0.20 2 6 -0.01 -0.04 -0.03 0.09 0.04 0.01 0.01 -0.13 0.00 3 1 0.05 -0.09 -0.09 -0.17 0.27 0.27 0.03 -0.20 -0.41 4 1 0.01 0.01 0.02 -0.02 -0.31 -0.28 0.06 -0.04 -0.31 5 6 0.00 0.00 0.03 0.16 0.04 -0.01 0.00 0.01 0.10 6 6 0.00 0.02 0.11 -0.10 0.10 -0.02 -0.01 0.00 -0.01 7 1 0.02 -0.38 -0.09 -0.12 0.12 -0.02 0.09 0.06 0.02 8 1 -0.03 0.33 -0.23 -0.13 0.10 -0.01 -0.09 -0.04 0.04 9 6 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 10 1 -0.32 0.07 0.03 0.06 0.00 0.01 0.08 0.03 0.00 11 1 0.32 -0.05 0.06 0.04 -0.01 0.00 -0.07 -0.03 0.02 12 6 0.00 -0.02 -0.08 -0.03 -0.06 0.02 0.00 0.00 0.02 13 1 0.22 -0.29 0.25 0.04 -0.03 0.00 -0.04 0.06 -0.05 14 1 -0.22 0.36 0.11 0.05 -0.05 0.01 0.05 -0.09 -0.02 15 6 0.01 0.02 -0.04 0.10 0.03 -0.02 -0.01 0.12 -0.04 16 1 -0.05 0.05 -0.12 -0.18 0.16 -0.37 -0.03 0.03 -0.45 17 1 -0.06 0.02 -0.05 -0.17 -0.02 -0.03 0.06 -0.23 0.30 18 1 -0.01 -0.01 0.04 -0.02 -0.21 0.39 -0.06 -0.07 -0.29 19 8 0.00 0.00 0.01 -0.12 -0.14 0.03 0.00 0.01 0.01 20 1 -0.01 0.01 -0.01 -0.10 -0.11 0.00 0.03 0.04 -0.02 21 8 0.00 0.00 0.02 0.03 0.06 -0.01 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.3683 1004.8883 1013.6407 Red. masses -- 3.8820 1.4018 2.0731 Frc consts -- 2.2298 0.8340 1.2550 IR Inten -- 43.9872 0.6163 2.8761 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.33 -0.24 0.17 0.00 -0.04 -0.21 0.42 0.35 2 6 0.05 0.01 -0.10 -0.08 -0.01 0.00 0.06 -0.01 0.12 3 1 -0.07 0.15 0.24 0.16 -0.22 -0.18 -0.12 0.09 -0.09 4 1 -0.02 -0.20 -0.03 0.01 0.29 0.28 0.03 -0.15 -0.36 5 6 0.01 0.14 -0.02 0.00 -0.03 0.02 0.02 -0.12 0.00 6 6 -0.04 -0.08 0.01 -0.04 0.01 0.01 -0.12 0.04 -0.02 7 1 -0.21 -0.08 0.02 0.16 -0.01 -0.01 -0.26 0.06 0.00 8 1 -0.12 -0.08 0.01 -0.26 0.02 -0.02 0.01 0.02 0.01 9 6 0.04 0.06 -0.01 -0.01 0.01 -0.04 -0.03 0.06 0.01 10 1 -0.19 0.05 0.00 0.10 0.14 0.01 -0.10 0.01 -0.01 11 1 -0.14 0.08 -0.04 -0.16 -0.07 0.04 0.05 0.13 -0.06 12 6 0.24 0.21 -0.05 0.07 0.04 0.04 0.14 0.03 -0.03 13 1 0.09 0.11 0.02 0.01 0.14 -0.08 0.18 -0.06 0.06 14 1 0.07 0.14 -0.05 0.12 -0.13 -0.04 0.12 0.09 0.00 15 6 0.00 0.05 0.08 0.10 -0.01 -0.04 -0.02 -0.06 -0.06 16 1 0.02 -0.03 -0.19 -0.18 0.17 -0.18 0.04 -0.03 0.25 17 1 0.10 -0.23 0.38 -0.23 0.10 -0.21 -0.02 0.19 -0.30 18 1 -0.02 -0.07 -0.14 0.00 -0.16 0.47 0.03 0.11 0.01 19 8 -0.06 -0.09 0.03 0.02 0.02 0.00 0.05 0.05 -0.02 20 1 0.10 0.03 -0.08 -0.08 -0.03 0.04 -0.06 -0.02 0.04 21 8 -0.12 -0.21 0.04 -0.02 -0.04 0.00 -0.04 -0.06 0.02 22 8 -0.02 0.03 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 25 26 27 A A A Frequencies -- 1065.0935 1070.9504 1108.4579 Red. masses -- 1.4938 2.6803 3.2263 Frc consts -- 0.9984 1.8112 2.3356 IR Inten -- 12.8622 3.2632 3.5127 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.16 -0.10 -0.03 0.00 0.01 0.02 -0.19 -0.14 2 6 0.06 -0.01 -0.06 0.01 0.00 0.00 0.00 0.04 -0.04 3 1 -0.07 0.11 0.15 -0.03 0.03 0.02 0.00 0.07 0.16 4 1 -0.01 -0.24 -0.13 -0.01 -0.07 -0.05 -0.03 0.00 0.13 5 6 -0.01 0.01 0.11 -0.02 0.00 0.01 -0.05 -0.04 0.00 6 6 -0.01 0.02 0.08 -0.17 -0.19 0.04 -0.05 -0.12 0.01 7 1 0.37 -0.13 -0.02 -0.32 -0.21 0.04 0.16 -0.05 0.03 8 1 -0.30 0.13 -0.07 -0.31 -0.20 0.04 0.23 -0.11 0.02 9 6 -0.01 0.00 -0.07 0.23 0.13 -0.03 -0.15 0.25 -0.04 10 1 0.13 0.19 0.02 0.45 0.15 -0.03 -0.11 0.20 -0.06 11 1 -0.15 -0.15 0.09 0.43 0.13 -0.01 -0.08 0.27 -0.05 12 6 0.01 0.00 0.06 -0.10 0.01 0.00 0.12 -0.25 0.04 13 1 0.00 0.14 -0.09 -0.22 0.03 -0.03 0.37 -0.23 0.05 14 1 0.06 -0.19 -0.03 -0.22 0.02 0.01 0.37 -0.17 0.05 15 6 -0.05 -0.03 -0.07 0.01 0.00 -0.01 0.01 0.05 0.02 16 1 0.05 -0.04 0.23 -0.03 0.03 -0.03 -0.02 0.02 -0.20 17 1 0.02 0.18 -0.26 -0.04 0.01 -0.03 0.01 -0.13 0.19 18 1 0.02 0.18 -0.13 -0.01 -0.04 0.08 -0.02 -0.07 -0.07 19 8 -0.02 0.00 0.00 0.03 0.01 0.00 0.03 0.01 0.00 20 1 0.29 0.20 -0.16 0.07 0.04 -0.02 0.05 0.05 -0.03 21 8 0.00 0.00 -0.01 0.02 0.03 -0.01 0.03 0.07 -0.01 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 28 29 30 A A A Frequencies -- 1166.5243 1205.6781 1214.0438 Red. masses -- 1.5439 1.4292 1.7893 Frc consts -- 1.2378 1.2241 1.5538 IR Inten -- 29.4346 43.7008 15.5634 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.04 0.06 0.12 0.07 0.13 0.11 0.04 2 6 -0.01 -0.03 -0.03 -0.03 -0.05 0.02 -0.05 -0.04 0.02 3 1 0.03 -0.08 -0.08 0.04 -0.14 -0.19 0.08 -0.15 -0.16 4 1 0.00 0.00 -0.01 0.02 0.11 -0.04 0.03 0.20 0.03 5 6 -0.03 0.05 0.09 0.05 0.11 -0.02 0.18 0.11 -0.04 6 6 0.01 -0.02 -0.09 0.03 -0.03 -0.02 0.02 -0.02 0.03 7 1 0.03 0.21 0.02 -0.37 0.00 0.01 -0.09 -0.06 0.02 8 1 0.08 -0.19 0.11 0.21 -0.04 0.01 -0.47 0.01 -0.03 9 6 0.00 0.01 0.09 -0.01 0.03 -0.03 0.00 0.06 -0.01 10 1 0.06 -0.22 -0.02 -0.32 0.06 0.00 0.04 0.04 -0.02 11 1 -0.06 0.18 -0.10 0.13 -0.01 0.02 -0.33 0.04 0.00 12 6 0.00 -0.02 -0.09 0.01 -0.02 0.08 0.02 -0.06 -0.04 13 1 -0.19 -0.27 0.14 0.35 0.21 -0.10 -0.26 -0.21 0.08 14 1 0.18 0.30 0.02 -0.33 -0.29 0.00 0.27 0.13 0.01 15 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 -0.07 -0.04 0.00 16 1 -0.07 0.07 0.02 -0.01 0.00 0.14 0.11 -0.12 0.24 17 1 -0.09 0.12 -0.21 0.01 0.08 -0.11 0.16 0.06 -0.03 18 1 0.02 0.00 0.16 0.04 0.07 0.08 0.02 0.17 -0.14 19 8 -0.03 0.00 0.03 -0.04 -0.02 0.03 -0.03 -0.03 -0.01 20 1 0.46 0.33 -0.25 0.27 0.19 -0.15 -0.19 -0.16 0.10 21 8 0.00 0.01 0.03 0.01 0.00 -0.04 0.02 0.02 0.02 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1268.1119 1273.9428 1299.4743 Red. masses -- 2.6829 6.3342 1.4431 Frc consts -- 2.5419 6.0568 1.4357 IR Inten -- 39.3308 11.0461 18.4727 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.17 -0.19 0.08 -0.15 -0.14 0.08 0.04 0.01 2 6 -0.07 0.05 -0.06 -0.03 0.05 -0.05 -0.03 0.00 0.01 3 1 0.19 -0.12 0.15 0.10 -0.03 0.16 0.06 -0.08 -0.05 4 1 -0.06 0.08 0.29 -0.05 0.00 0.20 -0.01 0.06 0.01 5 6 0.19 -0.13 0.15 0.09 -0.13 0.13 0.08 0.03 -0.04 6 6 -0.07 0.02 -0.08 -0.02 0.05 -0.08 -0.06 -0.02 0.03 7 1 -0.04 0.18 0.00 -0.09 0.17 -0.01 0.17 -0.03 0.00 8 1 -0.16 -0.13 0.08 -0.26 -0.11 0.08 0.43 0.08 -0.04 9 6 -0.02 0.00 0.06 0.04 -0.02 0.07 -0.10 -0.04 -0.04 10 1 0.02 -0.11 0.01 -0.31 -0.19 0.00 0.47 0.12 0.02 11 1 0.34 0.15 -0.08 -0.03 0.07 -0.04 0.48 -0.05 0.01 12 6 0.01 0.02 0.00 -0.05 0.01 0.00 -0.04 0.06 0.00 13 1 0.31 0.10 -0.02 0.28 0.10 -0.02 0.09 0.07 0.00 14 1 -0.28 -0.06 0.01 -0.25 -0.03 0.01 0.42 0.09 -0.04 15 6 -0.07 0.04 -0.02 -0.03 0.03 -0.02 -0.03 0.00 0.00 16 1 0.08 -0.09 -0.10 0.01 -0.02 -0.13 0.07 -0.06 0.06 17 1 0.14 0.06 -0.02 0.04 0.05 -0.03 0.08 -0.01 0.04 18 1 -0.02 0.12 -0.32 0.00 0.06 -0.22 -0.01 0.02 -0.01 19 8 -0.01 0.01 -0.02 0.00 0.02 -0.02 -0.02 -0.01 0.01 20 1 -0.03 -0.03 0.02 -0.07 -0.05 0.04 0.10 0.07 -0.06 21 8 -0.11 0.04 -0.02 0.37 -0.17 0.02 0.03 -0.05 0.02 22 8 0.11 -0.05 0.01 -0.34 0.17 -0.03 -0.02 0.02 0.00 34 35 36 A A A Frequencies -- 1308.3151 1330.3671 1383.4269 Red. masses -- 1.3033 1.1298 1.4014 Frc consts -- 1.3144 1.1782 1.5802 IR Inten -- 4.4507 4.8645 36.0767 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 0.03 -0.01 -0.05 -0.02 0.03 0.22 0.10 2 6 0.02 -0.02 0.02 0.01 0.00 0.01 -0.01 -0.03 0.00 3 1 -0.05 0.01 -0.10 0.02 -0.02 -0.07 -0.09 0.06 0.15 4 1 0.03 -0.01 -0.12 -0.02 -0.09 -0.09 0.05 0.20 0.12 5 6 -0.03 0.09 -0.03 -0.02 0.05 0.02 0.05 -0.05 -0.10 6 6 -0.01 -0.04 -0.01 0.01 -0.02 -0.05 -0.10 0.01 0.00 7 1 0.53 0.07 0.01 0.27 0.12 0.00 0.52 0.03 -0.03 8 1 -0.23 -0.07 0.02 -0.20 -0.13 0.04 0.04 0.01 0.00 9 6 -0.03 0.02 0.09 -0.01 0.00 -0.01 0.04 -0.02 0.02 10 1 0.27 -0.17 0.00 -0.53 -0.01 0.01 -0.25 -0.03 0.02 11 1 0.02 0.18 -0.08 0.57 0.02 0.00 0.00 0.02 -0.02 12 6 -0.01 0.00 -0.03 0.00 0.01 0.05 0.06 -0.01 0.01 13 1 0.51 0.05 0.01 -0.25 0.04 -0.02 -0.33 -0.05 -0.01 14 1 -0.33 0.00 0.01 0.29 -0.05 -0.01 -0.30 -0.07 0.03 15 6 0.00 -0.02 -0.01 0.01 -0.02 0.00 -0.02 0.04 -0.01 16 1 0.01 0.00 0.12 -0.05 0.04 0.04 0.18 -0.11 0.10 17 1 0.00 -0.02 0.00 -0.02 0.02 -0.04 0.11 -0.12 0.17 18 1 0.00 0.00 0.11 0.03 0.06 0.01 -0.07 -0.12 0.13 19 8 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.00 0.03 20 1 -0.18 -0.14 0.10 -0.16 -0.13 0.09 0.26 0.20 -0.15 21 8 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1393.6745 1418.5502 1425.4256 Red. masses -- 1.2930 1.4364 1.5451 Frc consts -- 1.4797 1.7030 1.8497 IR Inten -- 5.6839 28.8881 10.8169 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.29 -0.14 0.05 -0.06 0.00 0.06 -0.12 -0.05 2 6 -0.02 0.05 0.04 -0.01 0.01 0.04 -0.01 0.02 0.02 3 1 0.18 -0.16 -0.26 -0.03 0.01 -0.10 0.06 -0.05 -0.09 4 1 -0.08 -0.21 -0.23 0.01 0.06 -0.11 -0.02 -0.04 -0.09 5 6 0.02 0.05 0.05 0.01 -0.03 -0.10 0.02 -0.01 0.01 6 6 -0.08 -0.01 0.00 -0.03 0.00 0.01 -0.09 0.01 0.00 7 1 0.15 0.00 0.00 0.23 0.02 0.00 0.20 -0.01 -0.03 8 1 0.50 0.04 0.01 -0.10 0.03 -0.03 0.25 0.01 0.03 9 6 0.01 -0.02 -0.01 0.03 0.00 0.01 0.14 0.02 -0.01 10 1 0.03 0.03 0.01 -0.07 -0.04 0.00 -0.39 -0.11 -0.04 11 1 -0.16 -0.02 -0.02 -0.06 0.01 0.00 -0.39 -0.09 0.08 12 6 0.07 -0.01 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 13 1 -0.33 -0.08 0.00 0.09 0.02 0.00 0.44 0.10 -0.01 14 1 -0.35 -0.06 0.03 0.05 0.02 0.00 0.44 0.09 -0.03 15 6 0.00 -0.02 0.00 0.02 -0.04 0.14 -0.01 0.01 -0.03 16 1 -0.07 0.03 -0.02 -0.19 -0.01 -0.50 0.07 -0.02 0.12 17 1 0.01 0.07 -0.08 -0.11 0.36 -0.30 0.08 -0.10 0.10 18 1 0.04 0.10 -0.04 0.10 0.08 -0.51 -0.03 0.00 0.14 19 8 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 20 1 -0.19 -0.14 0.10 0.17 0.12 -0.09 -0.01 0.00 0.00 21 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 22 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 40 41 42 A A A Frequencies -- 1435.0538 1484.8151 1488.0979 Red. masses -- 1.4129 1.0462 1.0735 Frc consts -- 1.7143 1.3590 1.4006 IR Inten -- 18.8438 0.1295 1.5081 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.38 0.13 -0.39 -0.22 -0.02 -0.27 -0.05 0.02 2 6 0.02 -0.09 -0.10 0.04 0.00 0.01 0.02 0.01 0.00 3 1 -0.19 0.15 0.38 -0.23 0.14 -0.33 0.03 -0.03 -0.17 4 1 0.10 0.24 0.32 0.06 0.14 0.24 -0.03 -0.09 0.21 5 6 0.00 0.07 0.07 0.00 0.00 0.01 0.01 0.00 0.00 6 6 -0.06 -0.03 -0.01 0.00 0.02 -0.01 0.00 -0.07 0.01 7 1 0.08 0.10 0.04 -0.02 -0.12 -0.06 -0.03 0.51 0.27 8 1 0.35 0.07 -0.06 0.03 -0.09 0.10 -0.02 0.36 -0.43 9 6 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 10 1 -0.04 0.01 0.00 -0.01 0.05 0.02 -0.01 -0.19 -0.10 11 1 -0.10 -0.02 0.00 0.02 0.03 -0.04 0.01 -0.14 0.16 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.04 14 1 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.05 -0.02 15 6 0.01 -0.05 0.02 -0.04 -0.01 0.00 0.00 0.02 0.00 16 1 -0.23 0.12 -0.10 0.08 -0.16 -0.31 0.16 -0.11 0.01 17 1 -0.02 0.09 -0.11 0.48 0.16 -0.05 -0.04 0.06 -0.06 18 1 0.11 0.24 -0.13 0.01 0.16 0.30 -0.07 -0.19 -0.01 19 8 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.22 -0.16 0.12 -0.01 -0.01 0.01 0.00 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1497.4055 1502.7292 1510.2605 Red. masses -- 1.0695 1.0905 1.0796 Frc consts -- 1.4129 1.4508 1.4508 IR Inten -- 2.1776 1.8142 1.3453 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.27 -0.12 -0.07 -0.01 0.01 0.21 0.20 0.03 2 6 0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 1 -0.42 0.28 -0.12 0.00 0.00 -0.04 0.15 -0.09 0.26 4 1 0.18 0.46 -0.20 0.00 -0.01 0.07 -0.04 -0.13 -0.12 5 6 0.01 0.01 0.05 0.01 0.00 -0.01 -0.04 0.04 0.02 6 6 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 -0.05 -0.02 -0.01 0.02 -0.07 -0.04 -0.02 0.02 0.01 8 1 0.08 -0.03 0.03 0.01 -0.05 0.06 0.04 0.00 -0.01 9 6 0.00 0.00 -0.01 -0.02 0.04 -0.01 0.01 -0.02 0.00 10 1 -0.01 0.00 -0.01 0.05 -0.29 -0.15 -0.05 0.14 0.07 11 1 0.03 -0.02 0.01 0.04 -0.21 0.25 -0.04 0.10 -0.12 12 6 0.00 0.00 0.00 0.03 -0.07 0.01 0.00 -0.03 0.01 13 1 -0.02 0.02 -0.02 -0.08 0.39 -0.45 0.00 0.14 -0.15 14 1 0.00 0.01 0.01 -0.08 0.54 0.27 0.01 0.18 0.09 15 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 16 1 0.20 -0.10 0.14 -0.06 0.06 0.04 0.37 -0.34 -0.23 17 1 -0.28 0.05 -0.10 -0.04 -0.04 0.03 0.17 0.30 -0.23 18 1 -0.10 -0.34 -0.16 0.02 0.05 -0.04 -0.14 -0.32 0.15 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.08 -0.05 0.03 0.01 0.01 -0.01 -0.07 -0.06 0.05 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1516.0789 1519.0108 3021.2139 Red. masses -- 1.0861 1.0710 1.0644 Frc consts -- 1.4709 1.4560 5.7240 IR Inten -- 7.5037 11.6184 26.5246 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.06 0.02 0.37 -0.10 -0.09 0.00 -0.01 0.02 2 6 0.01 0.01 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 3 1 0.00 -0.02 -0.17 -0.14 0.11 0.12 0.01 0.01 0.00 4 1 -0.02 -0.04 0.19 0.08 0.21 -0.36 -0.02 0.01 0.00 5 6 0.02 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.02 -0.04 0.01 0.01 -0.07 -0.02 7 1 0.01 0.10 0.05 -0.06 0.30 0.17 -0.02 0.16 -0.37 8 1 0.00 0.07 -0.09 -0.07 0.21 -0.26 -0.05 0.65 0.62 9 6 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.47 0.26 0.01 0.08 0.05 0.00 -0.01 0.02 11 1 -0.08 0.35 -0.42 0.01 0.06 -0.08 0.00 -0.06 -0.06 12 6 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.02 0.18 -0.20 -0.01 0.09 -0.10 0.00 -0.02 -0.02 14 1 0.01 0.24 0.11 -0.02 0.12 0.06 0.00 -0.01 0.02 15 6 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 16 1 -0.05 0.09 0.15 -0.16 0.09 -0.11 0.02 0.02 0.00 17 1 -0.20 -0.09 0.05 0.30 -0.08 0.13 0.01 -0.05 -0.05 18 1 0.01 -0.03 -0.14 0.08 0.32 0.21 -0.04 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.02 -0.02 0.03 0.02 -0.02 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3041.5845 3058.2546 3064.1454 Red. masses -- 1.0385 1.0365 1.0583 Frc consts -- 5.6606 5.7118 5.8541 IR Inten -- 22.6350 7.4136 0.7594 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.04 0.07 0.10 -0.25 0.55 -0.02 0.05 -0.10 2 6 0.00 0.00 -0.01 0.01 -0.03 -0.04 0.00 0.00 0.01 3 1 0.05 0.06 -0.01 0.33 0.42 -0.07 -0.04 -0.06 0.01 4 1 -0.07 0.02 0.00 -0.51 0.16 -0.03 0.09 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.03 -0.05 8 1 -0.01 0.05 0.05 0.00 -0.05 -0.04 0.00 -0.04 -0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 10 1 0.00 0.01 -0.03 0.00 -0.04 0.10 0.02 -0.23 0.51 11 1 0.00 0.00 0.00 0.00 -0.09 -0.09 0.02 -0.36 -0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 13 1 0.00 0.00 0.00 0.00 0.03 0.03 -0.05 0.31 0.32 14 1 0.00 0.00 0.00 0.00 0.01 -0.03 -0.05 0.16 -0.40 15 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.29 -0.37 0.07 0.03 0.04 -0.01 0.01 0.01 0.00 17 1 -0.12 0.51 0.51 0.01 -0.06 -0.07 -0.01 0.04 0.04 18 1 0.43 -0.14 0.02 -0.05 0.02 0.00 0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3070.0152 3076.8571 3108.2249 Red. masses -- 1.0596 1.0940 1.1054 Frc consts -- 5.8840 6.1021 6.2919 IR Inten -- 23.8108 17.3010 8.0246 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.04 -0.01 0.02 -0.03 0.01 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.03 -0.04 0.01 4 1 0.04 -0.01 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.01 -0.08 0.00 0.00 -0.02 7 1 -0.01 0.08 -0.17 0.04 -0.37 0.77 0.01 -0.09 0.19 8 1 0.01 -0.10 -0.09 -0.02 0.25 0.22 -0.01 0.10 0.09 9 6 0.00 0.04 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.07 10 1 0.02 -0.19 0.43 0.00 0.01 -0.02 0.01 -0.23 0.47 11 1 0.01 -0.25 -0.24 0.02 -0.25 -0.23 -0.02 0.42 0.38 12 6 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.01 0.05 13 1 0.06 -0.40 -0.40 0.01 -0.06 -0.06 0.04 -0.26 -0.25 14 1 0.05 -0.19 0.48 0.01 -0.05 0.11 -0.04 0.16 -0.37 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.02 0.02 0.00 -0.01 -0.01 0.00 0.08 0.10 -0.02 17 1 -0.01 0.03 0.03 0.00 -0.02 -0.01 -0.02 0.07 0.08 18 1 0.00 0.00 0.00 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3116.0659 3131.7162 3135.9220 Red. masses -- 1.0987 1.1084 1.1034 Frc consts -- 6.2853 6.4050 6.3929 IR Inten -- 25.2840 26.3225 17.1046 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.05 0.01 -0.01 0.03 -0.06 0.17 -0.38 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.04 -0.03 0.03 3 1 -0.02 -0.03 0.00 -0.10 -0.13 0.02 0.01 0.00 0.01 4 1 0.01 0.00 0.00 -0.15 0.05 -0.01 -0.46 0.15 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 -0.04 0.08 0.00 0.03 -0.06 8 1 0.00 0.01 0.01 0.00 0.05 0.04 0.00 -0.03 -0.02 9 6 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.02 10 1 0.00 0.05 -0.10 0.01 -0.14 0.29 -0.01 0.08 -0.16 11 1 0.00 -0.04 -0.03 -0.02 0.24 0.22 0.01 -0.11 -0.10 12 6 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.00 0.00 0.02 13 1 -0.01 0.07 0.06 -0.06 0.38 0.36 0.02 -0.12 -0.12 14 1 0.01 -0.04 0.08 0.07 -0.22 0.51 -0.02 0.07 -0.17 15 6 0.01 -0.08 -0.02 -0.03 0.00 0.00 -0.06 -0.01 0.00 16 1 0.38 0.46 -0.11 0.11 0.15 -0.03 0.27 0.35 -0.08 17 1 -0.10 0.43 0.45 0.00 -0.04 -0.04 -0.01 -0.02 -0.02 18 1 -0.42 0.12 -0.03 0.29 -0.10 0.02 0.48 -0.17 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.9439 3142.6438 3881.8530 Red. masses -- 1.1028 1.1019 1.0661 Frc consts -- 6.3936 6.4121 9.4654 IR Inten -- 18.1650 35.0368 18.7243 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.25 0.57 -0.04 0.04 -0.11 0.00 0.00 0.00 2 6 -0.02 0.05 -0.05 -0.08 -0.04 0.01 0.00 0.00 0.00 3 1 -0.24 -0.30 0.04 0.43 0.57 -0.09 0.00 0.00 0.00 4 1 0.33 -0.10 0.00 0.53 -0.19 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.05 -0.11 0.00 -0.01 0.03 0.00 0.00 0.00 11 1 0.01 -0.11 -0.10 0.00 0.06 0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.08 -0.08 -0.01 0.03 0.03 0.00 0.00 0.00 14 1 -0.01 0.05 -0.11 0.00 -0.01 0.03 0.00 0.00 0.00 15 6 -0.05 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 16 1 0.18 0.23 -0.05 0.15 0.20 -0.04 0.00 0.00 0.00 17 1 0.00 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.39 -0.13 0.03 0.26 -0.09 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.70 -0.71 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 445.265173158.554993182.74490 X 0.99990 -0.01423 0.00229 Y 0.01343 0.97763 0.20990 Z -0.00522 -0.20985 0.97772 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19452 0.02742 0.02721 Rotational constants (GHZ): 4.05318 0.57138 0.56704 Zero-point vibrational energy 500504.9 (Joules/Mol) 119.62354 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.16 86.63 143.28 152.30 193.66 (Kelvin) 336.01 352.39 383.11 414.89 437.69 505.74 535.07 671.90 678.50 732.11 811.88 1098.22 1114.70 1239.05 1347.35 1359.09 1420.60 1445.81 1458.40 1532.43 1540.86 1594.82 1678.37 1734.70 1746.74 1824.53 1832.92 1869.65 1882.37 1914.10 1990.44 2005.18 2040.97 2050.87 2064.72 2136.32 2141.04 2154.43 2162.09 2172.93 2181.30 2185.52 4346.85 4376.16 4400.14 4408.62 4417.06 4426.91 4472.04 4483.32 4505.84 4511.89 4513.36 4521.56 5585.11 Zero-point correction= 0.190632 (Hartree/Particle) Thermal correction to Energy= 0.201855 Thermal correction to Enthalpy= 0.202799 Thermal correction to Gibbs Free Energy= 0.152615 Sum of electronic and zero-point Energies= -461.854293 Sum of electronic and thermal Energies= -461.843070 Sum of electronic and thermal Enthalpies= -461.842126 Sum of electronic and thermal Free Energies= -461.892310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.666 39.740 105.623 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.883 Vibrational 124.889 33.778 33.792 Vibration 1 0.595 1.978 4.895 Vibration 2 0.597 1.973 4.450 Vibration 3 0.604 1.949 3.462 Vibration 4 0.605 1.945 3.344 Vibration 5 0.613 1.919 2.879 Vibration 6 0.654 1.790 1.852 Vibration 7 0.660 1.771 1.767 Vibration 8 0.672 1.735 1.620 Vibration 9 0.685 1.695 1.484 Vibration 10 0.695 1.666 1.394 Vibration 11 0.728 1.572 1.159 Vibration 12 0.744 1.530 1.072 Vibration 13 0.824 1.323 0.746 Vibration 14 0.829 1.313 0.733 Vibration 15 0.864 1.230 0.636 Vibration 16 0.920 1.109 0.515 Q Log10(Q) Ln(Q) Total Bot 0.634367D-70 -70.197660 -161.636085 Total V=0 0.306831D+18 17.486900 40.265075 Vib (Bot) 0.693990D-84 -84.158647 -193.782445 Vib (Bot) 1 0.430107D+01 0.633576 1.458863 Vib (Bot) 2 0.342953D+01 0.535234 1.232423 Vib (Bot) 3 0.206103D+01 0.314085 0.723208 Vib (Bot) 4 0.193656D+01 0.287031 0.660914 Vib (Bot) 5 0.151280D+01 0.179782 0.413964 Vib (Bot) 6 0.842043D+00 -0.074666 -0.171924 Vib (Bot) 7 0.798761D+00 -0.097583 -0.224693 Vib (Bot) 8 0.727173D+00 -0.138362 -0.318591 Vib (Bot) 9 0.663760D+00 -0.177989 -0.409835 Vib (Bot) 10 0.623660D+00 -0.205052 -0.472151 Vib (Bot) 11 0.524371D+00 -0.280362 -0.645557 Vib (Bot) 12 0.488908D+00 -0.310773 -0.715581 Vib (Bot) 13 0.362104D+00 -0.441167 -1.015824 Vib (Bot) 14 0.357201D+00 -0.447088 -1.029457 Vib (Bot) 15 0.320451D+00 -0.494239 -1.138027 Vib (Bot) 16 0.274281D+00 -0.561804 -1.293602 Vib (V=0) 0.335670D+04 3.525913 8.118714 Vib (V=0) 1 0.483003D+01 0.683950 1.574853 Vib (V=0) 2 0.396578D+01 0.598329 1.377704 Vib (V=0) 3 0.262082D+01 0.418436 0.963486 Vib (V=0) 4 0.250007D+01 0.397952 0.916318 Vib (V=0) 5 0.209329D+01 0.320829 0.738737 Vib (V=0) 6 0.147930D+01 0.170057 0.391572 Vib (V=0) 7 0.144235D+01 0.159070 0.366272 Vib (V=0) 8 0.138249D+01 0.140661 0.323883 Vib (V=0) 9 0.133101D+01 0.124181 0.285938 Vib (V=0) 10 0.129934D+01 0.113724 0.261860 Vib (V=0) 11 0.122454D+01 0.087975 0.202569 Vib (V=0) 12 0.119931D+01 0.078931 0.181744 Vib (V=0) 13 0.111735D+01 0.048189 0.110959 Vib (V=0) 14 0.111449D+01 0.047074 0.108393 Vib (V=0) 15 0.109388D+01 0.038968 0.089727 Vib (V=0) 16 0.107029D+01 0.029501 0.067929 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.757357D+06 5.879301 13.537591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000398 0.000002273 0.000000171 2 6 -0.000007030 -0.000005090 -0.000004612 3 1 -0.000004703 -0.000005036 0.000000579 4 1 0.000001321 0.000001596 -0.000002254 5 6 0.000021798 0.000020436 0.000007917 6 6 -0.000004417 -0.000009294 -0.000001475 7 1 0.000001809 -0.000000245 0.000001590 8 1 0.000002872 0.000001383 -0.000002698 9 6 0.000002123 0.000003711 0.000000603 10 1 0.000000304 0.000000239 -0.000000048 11 1 0.000000448 -0.000002955 0.000000829 12 6 0.000003718 -0.000018648 -0.000009175 13 1 -0.000002923 0.000004814 0.000002036 14 1 0.000001389 0.000004909 0.000003679 15 6 -0.000005357 -0.000003915 0.000001519 16 1 -0.000001566 -0.000000743 0.000000885 17 1 -0.000001162 0.000003322 0.000000183 18 1 0.000003112 0.000000278 0.000001432 19 8 -0.000010707 -0.000010683 0.000003851 20 1 0.000001810 0.000006253 -0.000009165 21 8 0.000023500 0.000000669 0.000007135 22 8 -0.000025940 0.000006727 -0.000002981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025940 RMS 0.000007355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025903 RMS 0.000003901 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00120 0.00175 0.00199 0.00261 0.00280 Eigenvalues --- 0.00349 0.00473 0.03416 0.03806 0.03820 Eigenvalues --- 0.03910 0.04444 0.04481 0.04519 0.04554 Eigenvalues --- 0.04584 0.04726 0.05902 0.06687 0.06799 Eigenvalues --- 0.06839 0.07661 0.09463 0.09946 0.12107 Eigenvalues --- 0.12472 0.12579 0.13133 0.13438 0.14206 Eigenvalues --- 0.14415 0.14765 0.16198 0.16387 0.18262 Eigenvalues --- 0.19231 0.21351 0.23103 0.27074 0.27566 Eigenvalues --- 0.28251 0.29274 0.29746 0.30685 0.32605 Eigenvalues --- 0.33518 0.33571 0.33650 0.33774 0.34034 Eigenvalues --- 0.34181 0.34240 0.34404 0.34543 0.34692 Eigenvalues --- 0.34784 0.34918 0.37553 0.53852 0.54248 Angle between quadratic step and forces= 77.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035061 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00000 0.00000 -0.00001 -0.00001 2.05962 R2 2.05818 -0.00001 0.00000 -0.00001 -0.00001 2.05817 R3 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 R4 2.87514 0.00000 0.00000 0.00000 0.00000 2.87514 R5 2.90374 0.00001 0.00000 0.00000 0.00000 2.90373 R6 2.88478 0.00000 0.00000 0.00000 0.00000 2.88479 R7 2.69874 0.00001 0.00000 0.00006 0.00006 2.69880 R8 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R9 2.07062 0.00000 0.00000 -0.00001 -0.00001 2.07062 R10 2.88283 0.00000 0.00000 0.00001 0.00001 2.88284 R11 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R12 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06123 R13 2.85609 0.00000 0.00000 0.00001 0.00001 2.85609 R14 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R15 2.06041 -0.00001 0.00000 -0.00003 -0.00003 2.06037 R16 2.73265 0.00000 0.00000 0.00003 0.00003 2.73268 R17 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R18 2.06496 0.00000 0.00000 -0.00001 -0.00001 2.06495 R19 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R20 1.81140 -0.00001 0.00000 -0.00002 -0.00002 1.81138 R21 2.45782 -0.00003 0.00000 -0.00005 -0.00005 2.45778 A1 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A2 1.89012 0.00000 0.00000 0.00000 0.00000 1.89012 A3 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 A4 1.89009 0.00000 0.00000 -0.00002 -0.00002 1.89007 A5 1.94289 0.00000 0.00000 -0.00001 -0.00001 1.94287 A6 1.91267 0.00000 0.00000 0.00001 0.00001 1.91268 A7 1.95079 0.00000 0.00000 0.00004 0.00004 1.95083 A8 1.93299 0.00000 0.00000 0.00003 0.00003 1.93302 A9 1.83082 -0.00001 0.00000 -0.00007 -0.00007 1.83075 A10 1.95089 0.00000 0.00000 0.00003 0.00003 1.95093 A11 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88350 A12 1.90995 0.00000 0.00000 -0.00003 -0.00003 1.90992 A13 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A14 1.88226 0.00000 0.00000 0.00002 0.00002 1.88229 A15 2.02476 0.00000 0.00000 -0.00002 -0.00002 2.02474 A16 1.86016 0.00000 0.00000 0.00000 0.00000 1.86015 A17 1.91594 0.00000 0.00000 0.00001 0.00001 1.91594 A18 1.90180 0.00000 0.00000 -0.00004 -0.00004 1.90176 A19 1.93106 0.00000 0.00000 -0.00002 -0.00002 1.93104 A20 1.92717 0.00000 0.00000 0.00001 0.00001 1.92718 A21 1.93187 0.00000 0.00000 0.00001 0.00001 1.93188 A22 1.87297 0.00000 0.00000 0.00001 0.00001 1.87297 A23 1.89953 0.00000 0.00000 -0.00001 -0.00001 1.89952 A24 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A25 1.96032 0.00000 0.00000 -0.00006 -0.00006 1.96026 A26 1.95964 0.00000 0.00000 0.00006 0.00006 1.95970 A27 1.88324 0.00000 0.00000 -0.00002 -0.00002 1.88322 A28 1.90533 0.00000 0.00000 0.00006 0.00006 1.90539 A29 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87515 A30 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87618 A31 1.95019 0.00000 0.00000 0.00001 0.00001 1.95019 A32 1.93355 0.00000 0.00000 0.00002 0.00002 1.93357 A33 1.91309 0.00000 0.00000 0.00000 0.00000 1.91309 A34 1.88442 0.00000 0.00000 0.00000 0.00000 1.88441 A35 1.88924 0.00000 0.00000 -0.00001 -0.00001 1.88923 A36 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A37 1.89872 0.00000 0.00000 -0.00001 -0.00001 1.89871 A38 1.94946 -0.00002 0.00000 -0.00004 -0.00004 1.94942 D1 0.94913 0.00000 0.00000 -0.00016 -0.00016 0.94897 D2 3.13690 0.00000 0.00000 -0.00006 -0.00006 3.13684 D3 -1.08739 0.00000 0.00000 -0.00012 -0.00012 -1.08750 D4 -1.16309 0.00000 0.00000 -0.00016 -0.00016 -1.16325 D5 1.02468 0.00000 0.00000 -0.00006 -0.00006 1.02461 D6 3.08358 0.00000 0.00000 -0.00012 -0.00012 3.08345 D7 3.02970 0.00000 0.00000 -0.00014 -0.00014 3.02956 D8 -1.06572 0.00000 0.00000 -0.00004 -0.00004 -1.06576 D9 0.99319 0.00000 0.00000 -0.00010 -0.00010 0.99309 D10 -1.05228 0.00000 0.00000 0.00026 0.00026 -1.05202 D11 -3.04976 0.00000 0.00000 0.00024 0.00024 -3.04953 D12 1.09576 0.00000 0.00000 0.00028 0.00028 1.09604 D13 3.05307 0.00000 0.00000 0.00016 0.00016 3.05323 D14 1.05558 0.00000 0.00000 0.00014 0.00014 1.05572 D15 -1.08208 0.00000 0.00000 0.00018 0.00018 -1.08190 D16 0.95208 0.00000 0.00000 0.00018 0.00018 0.95227 D17 -1.04540 0.00000 0.00000 0.00016 0.00016 -1.04524 D18 3.10012 0.00000 0.00000 0.00021 0.00021 3.10032 D19 -1.03672 0.00000 0.00000 -0.00006 -0.00006 -1.03678 D20 -3.13872 0.00000 0.00000 -0.00007 -0.00007 -3.13879 D21 1.05754 0.00000 0.00000 -0.00007 -0.00007 1.05747 D22 1.15098 0.00000 0.00000 0.00004 0.00004 1.15103 D23 -0.95101 0.00000 0.00000 0.00003 0.00003 -0.95098 D24 -3.03794 0.00000 0.00000 0.00003 0.00003 -3.03791 D25 -3.04673 0.00000 0.00000 0.00003 0.00003 -3.04670 D26 1.13446 0.00000 0.00000 0.00001 0.00001 1.13447 D27 -0.95247 0.00000 0.00000 0.00002 0.00002 -0.95245 D28 -3.08722 0.00000 0.00000 -0.00068 -0.00068 -3.08790 D29 1.11376 0.00000 0.00000 -0.00068 -0.00068 1.11309 D30 -1.01273 0.00000 0.00000 -0.00070 -0.00070 -1.01343 D31 1.04267 0.00000 0.00000 0.00013 0.00013 1.04280 D32 -1.02829 0.00000 0.00000 0.00013 0.00013 -1.02816 D33 -3.13335 0.00000 0.00000 0.00011 0.00011 -3.13324 D34 -3.11572 0.00000 0.00000 0.00016 0.00016 -3.11556 D35 1.09651 0.00000 0.00000 0.00016 0.00016 1.09667 D36 -1.00855 0.00000 0.00000 0.00015 0.00015 -1.00840 D37 -1.08467 0.00000 0.00000 0.00014 0.00014 -1.08453 D38 3.12757 0.00000 0.00000 0.00014 0.00014 3.12771 D39 1.02250 0.00000 0.00000 0.00012 0.00012 1.02263 D40 -1.07496 0.00000 0.00000 0.00040 0.00040 -1.07457 D41 1.08028 0.00000 0.00000 0.00047 0.00047 1.08075 D42 -3.13850 0.00000 0.00000 0.00047 0.00047 -3.13803 D43 1.05084 0.00000 0.00000 0.00037 0.00037 1.05121 D44 -3.07710 0.00000 0.00000 0.00045 0.00045 -3.07666 D45 -1.01270 0.00000 0.00000 0.00045 0.00045 -1.01225 D46 3.08701 0.00000 0.00000 0.00038 0.00038 3.08739 D47 -1.04093 0.00000 0.00000 0.00045 0.00045 -1.04048 D48 1.02347 0.00000 0.00000 0.00045 0.00045 1.02392 D49 3.13403 0.00000 0.00000 0.00163 0.00163 3.13566 D50 1.01665 0.00001 0.00000 0.00173 0.00173 1.01838 D51 -1.03201 0.00000 0.00000 0.00168 0.00168 -1.03033 Item Value Threshold Converged? 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YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 6 days 12 hours 11 minutes 2.2 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 06:02:14 2018.