Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9390619/Gau-76987.inp" -scrdir="/scratch/9390619/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 76998. 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 27-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=2-mp-16-ts02-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M002 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.66524 -1.06207 -0.89492 1 2.26077 -1.76968 -0.30744 1 0.98875 -1.63041 -1.54209 1 2.34451 -0.48639 -1.5325 6 0.89358 -0.12664 0.0432 6 -0.21499 -0.88549 0.81981 1 -0.456 -0.34102 1.74182 1 0.20415 -1.84993 1.13274 6 -1.52136 -1.11841 0.02351 1 -2.05265 -1.97826 0.46425 1 -1.29152 -1.39804 -1.01093 6 -2.44371 0.07942 0.04345 1 -3.15342 0.18604 -0.77851 1 -2.85286 0.3548 1.01892 1 -1.52817 1.14348 -0.16191 6 1.83694 0.60918 0.99653 1 1.2935 1.38624 1.54256 1 2.26846 -0.08926 1.72417 1 2.65519 1.08133 0.44162 8 0.30339 0.82247 -0.89695 8 -0.55025 1.72942 -0.21833 Add virtual bond connecting atoms O21 and H15 Dist= 2.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5332 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5517 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5298 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4605 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0972 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5476 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1027 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5119 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0931 calculate D2E/DX2 analytically ! ! R16 R(15,21) 1.1414 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.097 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0956 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5068 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3314 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8479 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1734 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.5496 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3465 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.5575 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 111.3715 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 101.8884 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.3388 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 110.5655 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 109.7414 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.5552 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4402 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7805 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2812 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7565 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6901 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.5681 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.3067 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.8887 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2216 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5779 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0308 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.6624 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 116.0852 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.8389 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.2608 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 110.4674 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 110.6219 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.4514 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.5194 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.4537 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 110.534 calculate D2E/DX2 analytically ! ! A35 A(15,21,20) 102.183 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.4991 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 56.5823 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 173.5218 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 51.8571 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) 176.9385 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -66.1219 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.1284 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -62.7902 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 54.1493 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 156.5845 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 41.5328 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -80.7444 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 31.4848 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -83.5669 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 154.1559 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -90.784 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 154.1643 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 31.8871 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 170.8128 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -69.3271 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 50.7689 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -63.9836 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 55.8764 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 175.9725 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 58.7598 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 178.6199 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -61.2841 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) 175.501 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 56.8134 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) -66.3864 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 156.9819 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 40.9719 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -82.5783 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -79.9179 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 164.0721 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 40.5219 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 35.93 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -80.08 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 156.3698 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 155.309 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -64.8107 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) -84.2569 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) 55.6235 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) 31.6064 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 171.4867 calculate D2E/DX2 analytically ! ! D46 D(5,20,21,15) -84.1544 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 126. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665237 -1.062069 -0.894922 2 1 0 2.260771 -1.769684 -0.307444 3 1 0 0.988751 -1.630414 -1.542092 4 1 0 2.344512 -0.486390 -1.532496 5 6 0 0.893575 -0.126640 0.043201 6 6 0 -0.214986 -0.885485 0.819813 7 1 0 -0.456001 -0.341020 1.741824 8 1 0 0.204145 -1.849927 1.132743 9 6 0 -1.521361 -1.118411 0.023514 10 1 0 -2.052645 -1.978258 0.464248 11 1 0 -1.291524 -1.398041 -1.010928 12 6 0 -2.443710 0.079424 0.043448 13 1 0 -3.153421 0.186044 -0.778506 14 1 0 -2.852858 0.354799 1.018924 15 1 0 -1.528167 1.143476 -0.161907 16 6 0 1.836941 0.609181 0.996533 17 1 0 1.293504 1.386236 1.542560 18 1 0 2.268458 -0.089262 1.724170 19 1 0 2.655187 1.081328 0.441619 20 8 0 0.303386 0.822469 -0.896945 21 8 0 -0.550246 1.729420 -0.218334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095678 0.000000 3 H 1.095207 1.778141 0.000000 4 H 1.095135 1.776122 1.773970 0.000000 5 C 1.533155 2.166049 2.187133 2.171971 0.000000 6 C 2.550831 2.860400 2.753633 3.499095 1.551734 7 H 3.460057 3.690722 3.812342 4.311053 2.180054 8 H 2.620484 2.512029 2.796164 3.680204 2.152239 9 C 3.316792 3.852040 3.002321 4.214925 2.610730 10 H 4.063175 4.386863 3.660121 5.054468 3.505137 11 H 2.978048 3.640303 2.352825 3.784693 2.739034 12 C 4.366576 5.066998 4.149611 5.072555 3.343641 13 H 4.979036 5.775833 4.586957 5.589985 4.141395 14 H 5.107201 5.694022 5.025717 5.850641 3.901228 15 H 3.949629 4.781604 3.991773 4.419572 2.742280 16 C 2.529854 2.745722 3.489961 2.802480 1.529776 17 H 3.474723 3.783907 4.325290 3.750642 2.167214 18 H 2.858299 2.636538 3.831614 3.281672 2.171948 19 H 2.713023 2.974042 3.750422 2.539958 2.172832 20 O 2.325108 3.301231 2.627275 2.506638 1.460481 21 O 3.627471 4.489263 3.925472 3.875108 2.366005 6 7 8 9 10 6 C 0.000000 7 H 1.097558 0.000000 8 H 1.097153 1.756010 0.000000 9 C 1.547567 2.166084 2.177814 0.000000 10 H 2.167388 2.619546 2.357214 1.102654 0.000000 11 H 2.184779 3.064806 2.652650 1.095942 1.758437 12 C 2.549706 2.648064 3.452549 1.511930 2.136366 13 H 3.512435 3.729066 4.367070 2.237959 2.727700 14 H 2.921698 2.598398 3.770814 2.221277 2.528075 15 H 2.608621 2.641488 3.692897 2.269485 3.226820 16 C 2.544732 2.591510 2.954960 3.899940 4.701813 17 H 2.821103 2.466554 3.439099 4.062539 4.866137 18 H 2.760313 2.736123 2.776890 4.279498 4.881356 19 H 3.499897 3.659658 3.882978 4.738905 5.614736 20 O 2.476504 2.982193 3.357258 2.818503 3.904843 21 O 2.833351 2.852687 3.899518 3.018559 4.058324 11 12 13 14 15 11 H 0.000000 12 C 2.149917 0.000000 13 H 2.455607 1.091176 0.000000 14 H 3.103306 1.093063 1.830183 0.000000 15 H 2.690008 1.418660 1.984520 1.941952 0.000000 16 C 4.224468 4.417351 5.313522 4.696746 3.598806 17 H 4.577649 4.233422 5.157805 4.304692 3.305445 18 H 4.676231 5.005778 5.977956 5.188684 4.414894 19 H 4.881976 5.211631 6.002513 5.585668 4.227122 20 O 2.736310 2.997164 3.516899 3.721713 1.999478 21 O 3.310394 2.525118 3.077714 2.953373 1.141422 16 17 18 19 20 16 C 0.000000 17 H 1.094205 0.000000 18 H 1.097035 1.777811 0.000000 19 H 1.095618 1.777420 1.778982 0.000000 20 O 2.445923 2.692462 3.400442 2.718406 0.000000 21 O 2.903360 2.572535 3.876341 3.336220 1.418365 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665237 -1.062069 -0.894922 2 1 0 2.260771 -1.769684 -0.307444 3 1 0 0.988751 -1.630414 -1.542092 4 1 0 2.344512 -0.486390 -1.532496 5 6 0 0.893575 -0.126640 0.043201 6 6 0 -0.214986 -0.885485 0.819813 7 1 0 -0.456001 -0.341020 1.741824 8 1 0 0.204145 -1.849927 1.132743 9 6 0 -1.521361 -1.118411 0.023514 10 1 0 -2.052645 -1.978258 0.464248 11 1 0 -1.291524 -1.398041 -1.010928 12 6 0 -2.443710 0.079424 0.043448 13 1 0 -3.153421 0.186043 -0.778506 14 1 0 -2.852858 0.354798 1.018924 15 1 0 -1.528167 1.143476 -0.161907 16 6 0 1.836941 0.609181 0.996533 17 1 0 1.293504 1.386236 1.542560 18 1 0 2.268458 -0.089262 1.724170 19 1 0 2.655187 1.081329 0.441619 20 8 0 0.303386 0.822469 -0.896945 21 8 0 -0.550246 1.729420 -0.218334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7739404 1.6693025 1.3900426 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 424.2369043104 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 424.2227943803 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.776210019 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.12429462D+03 **** Warning!!: The largest beta MO coefficient is 0.13240021D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 1.50D-01 9.24D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 5.26D-03 1.33D-02. 60 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 1.61D-04 1.86D-03. 60 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 2.16D-06 1.94D-04. 60 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 2.91D-08 2.47D-05. 60 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 3.80D-10 2.16D-06. 60 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 3.86D-12 1.86D-07. 43 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 3.70D-14 1.40D-08. 19 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.13D-14 6.52D-09. 4 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 3.54D-15 3.01D-09. 4 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 5.95D-15 3.46D-09. 4 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 4.66D-15 3.14D-09. 3 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 5.14D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 497 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30346 -19.29983 -10.35161 -10.31296 -10.30230 Alpha occ. eigenvalues -- -10.29402 -10.28128 -10.27333 -1.21495 -0.99199 Alpha occ. eigenvalues -- -0.91186 -0.85765 -0.79328 -0.78816 -0.70965 Alpha occ. eigenvalues -- -0.65073 -0.59815 -0.58234 -0.56196 -0.53966 Alpha occ. eigenvalues -- -0.52317 -0.50689 -0.50226 -0.47376 -0.47010 Alpha occ. eigenvalues -- -0.46609 -0.44541 -0.44297 -0.43319 -0.41114 Alpha occ. eigenvalues -- -0.37035 -0.35670 -0.31198 Alpha virt. eigenvalues -- 0.02749 0.03551 0.03716 0.04015 0.05237 Alpha virt. eigenvalues -- 0.05450 0.05572 0.06277 0.06570 0.07522 Alpha virt. eigenvalues -- 0.07815 0.08032 0.08723 0.10400 0.10971 Alpha virt. eigenvalues -- 0.11160 0.11489 0.11620 0.12443 0.12953 Alpha virt. eigenvalues -- 0.13134 0.13441 0.13901 0.14227 0.14455 Alpha virt. eigenvalues -- 0.14823 0.15215 0.15785 0.16066 0.16671 Alpha virt. eigenvalues -- 0.17165 0.17588 0.17694 0.18435 0.18983 Alpha virt. eigenvalues -- 0.19422 0.20346 0.21454 0.22129 0.22582 Alpha virt. eigenvalues -- 0.23207 0.23555 0.23834 0.24720 0.25001 Alpha virt. eigenvalues -- 0.25149 0.26099 0.26310 0.26907 0.27696 Alpha virt. eigenvalues -- 0.27883 0.28279 0.28771 0.29227 0.30163 Alpha virt. eigenvalues -- 0.30743 0.31500 0.31814 0.32313 0.32671 Alpha virt. eigenvalues -- 0.33018 0.33265 0.33971 0.34537 0.35227 Alpha virt. eigenvalues -- 0.35434 0.36269 0.36583 0.36964 0.37504 Alpha virt. eigenvalues -- 0.37685 0.37976 0.38452 0.39049 0.39433 Alpha virt. eigenvalues -- 0.39906 0.40028 0.41007 0.41433 0.41715 Alpha virt. eigenvalues -- 0.41799 0.42196 0.42757 0.43069 0.43500 Alpha virt. eigenvalues -- 0.43753 0.44533 0.44761 0.45380 0.45725 Alpha virt. eigenvalues -- 0.46186 0.46493 0.46599 0.47433 0.48026 Alpha virt. eigenvalues -- 0.48206 0.49139 0.49499 0.50932 0.51658 Alpha virt. eigenvalues -- 0.52150 0.52580 0.53135 0.53509 0.53917 Alpha virt. eigenvalues -- 0.54647 0.54904 0.55525 0.55731 0.56204 Alpha virt. eigenvalues -- 0.56812 0.56945 0.57186 0.57678 0.58771 Alpha virt. eigenvalues -- 0.58827 0.59571 0.60157 0.60521 0.61565 Alpha virt. eigenvalues -- 0.61721 0.62559 0.63497 0.63532 0.64747 Alpha virt. eigenvalues -- 0.65197 0.65718 0.66237 0.66959 0.67612 Alpha virt. eigenvalues -- 0.68857 0.69321 0.70077 0.71001 0.71268 Alpha virt. eigenvalues -- 0.72203 0.72969 0.73979 0.75153 0.75816 Alpha virt. eigenvalues -- 0.76061 0.76977 0.77862 0.78139 0.78987 Alpha virt. eigenvalues -- 0.79409 0.80214 0.80820 0.81024 0.81281 Alpha virt. eigenvalues -- 0.82059 0.82301 0.83494 0.84216 0.84949 Alpha virt. eigenvalues -- 0.85204 0.86405 0.86514 0.86538 0.87871 Alpha virt. eigenvalues -- 0.88836 0.89650 0.90176 0.90784 0.91198 Alpha virt. eigenvalues -- 0.91825 0.91969 0.92900 0.93710 0.95019 Alpha virt. eigenvalues -- 0.95849 0.96201 0.96735 0.96862 0.97117 Alpha virt. eigenvalues -- 0.97678 0.98447 0.98677 0.99247 0.99742 Alpha virt. eigenvalues -- 1.00734 1.01547 1.02238 1.02933 1.03789 Alpha virt. eigenvalues -- 1.04100 1.05448 1.05605 1.05704 1.06681 Alpha virt. eigenvalues -- 1.08322 1.08602 1.08812 1.09358 1.10141 Alpha virt. eigenvalues -- 1.10862 1.11273 1.12355 1.13311 1.13507 Alpha virt. eigenvalues -- 1.13734 1.15015 1.15118 1.16239 1.16718 Alpha virt. eigenvalues -- 1.17193 1.18348 1.19434 1.19598 1.20547 Alpha virt. eigenvalues -- 1.20803 1.21541 1.22061 1.23068 1.23981 Alpha virt. eigenvalues -- 1.24920 1.25785 1.26017 1.28017 1.28452 Alpha virt. eigenvalues -- 1.28935 1.29409 1.30261 1.30756 1.31722 Alpha virt. eigenvalues -- 1.32332 1.33299 1.34310 1.34935 1.35295 Alpha virt. eigenvalues -- 1.36097 1.37277 1.37779 1.38201 1.39141 Alpha virt. eigenvalues -- 1.40890 1.42176 1.42553 1.43278 1.44227 Alpha virt. eigenvalues -- 1.44807 1.45358 1.45897 1.46788 1.47940 Alpha virt. eigenvalues -- 1.48664 1.49951 1.50296 1.50835 1.51685 Alpha virt. eigenvalues -- 1.52096 1.52788 1.53268 1.54440 1.54838 Alpha virt. eigenvalues -- 1.55865 1.56138 1.57257 1.57595 1.58275 Alpha virt. eigenvalues -- 1.58909 1.60230 1.60738 1.60893 1.62211 Alpha virt. eigenvalues -- 1.63004 1.63363 1.64062 1.64361 1.64983 Alpha virt. eigenvalues -- 1.65670 1.66338 1.66852 1.67280 1.67934 Alpha virt. eigenvalues -- 1.68223 1.68883 1.69588 1.70903 1.71317 Alpha virt. eigenvalues -- 1.71650 1.72232 1.73009 1.73920 1.74781 Alpha virt. eigenvalues -- 1.75865 1.77206 1.77694 1.78712 1.79250 Alpha virt. eigenvalues -- 1.80259 1.81033 1.81636 1.81988 1.82714 Alpha virt. eigenvalues -- 1.83823 1.84701 1.85590 1.86809 1.87300 Alpha virt. eigenvalues -- 1.88828 1.89125 1.90156 1.91403 1.92463 Alpha virt. eigenvalues -- 1.93923 1.94289 1.94801 1.96020 1.96365 Alpha virt. eigenvalues -- 1.96452 1.97970 1.99622 2.00152 2.01541 Alpha virt. eigenvalues -- 2.01969 2.03034 2.04133 2.05330 2.05968 Alpha virt. eigenvalues -- 2.06933 2.07929 2.08669 2.10355 2.11084 Alpha virt. eigenvalues -- 2.12251 2.12928 2.14267 2.14692 2.16270 Alpha virt. eigenvalues -- 2.16941 2.17250 2.18585 2.19263 2.20596 Alpha virt. eigenvalues -- 2.21172 2.21752 2.23120 2.23609 2.24797 Alpha virt. eigenvalues -- 2.25576 2.26800 2.28414 2.28956 2.30836 Alpha virt. eigenvalues -- 2.33089 2.34465 2.36146 2.36463 2.37764 Alpha virt. eigenvalues -- 2.39713 2.40572 2.41805 2.43429 2.44804 Alpha virt. eigenvalues -- 2.47002 2.47322 2.47488 2.50526 2.51203 Alpha virt. eigenvalues -- 2.52789 2.55740 2.57288 2.60104 2.61004 Alpha virt. eigenvalues -- 2.65290 2.66907 2.69932 2.71700 2.74495 Alpha virt. eigenvalues -- 2.76034 2.78981 2.81286 2.84358 2.85534 Alpha virt. eigenvalues -- 2.88124 2.92503 2.93820 2.95993 2.98899 Alpha virt. eigenvalues -- 3.01221 3.03578 3.05870 3.07058 3.10450 Alpha virt. eigenvalues -- 3.12667 3.16990 3.19051 3.19647 3.20983 Alpha virt. eigenvalues -- 3.21792 3.24614 3.26310 3.28029 3.28813 Alpha virt. eigenvalues -- 3.30528 3.31772 3.33066 3.34798 3.36163 Alpha virt. eigenvalues -- 3.37790 3.39342 3.40030 3.40560 3.41942 Alpha virt. eigenvalues -- 3.42802 3.44421 3.47025 3.47622 3.48055 Alpha virt. eigenvalues -- 3.49298 3.49936 3.51467 3.52998 3.54042 Alpha virt. eigenvalues -- 3.54685 3.55232 3.55875 3.56662 3.57473 Alpha virt. eigenvalues -- 3.58399 3.60161 3.61774 3.62529 3.62830 Alpha virt. eigenvalues -- 3.64174 3.65417 3.66889 3.67698 3.68401 Alpha virt. eigenvalues -- 3.68978 3.70407 3.71516 3.72762 3.74005 Alpha virt. eigenvalues -- 3.74399 3.76411 3.77252 3.78240 3.79057 Alpha virt. eigenvalues -- 3.79708 3.81157 3.82043 3.83334 3.83827 Alpha virt. eigenvalues -- 3.85490 3.85606 3.87938 3.89076 3.90021 Alpha virt. eigenvalues -- 3.91278 3.92991 3.93147 3.95286 3.96452 Alpha virt. eigenvalues -- 3.96708 3.98689 3.99294 4.00213 4.02545 Alpha virt. eigenvalues -- 4.03234 4.04065 4.05968 4.06405 4.07046 Alpha virt. eigenvalues -- 4.08162 4.08988 4.09294 4.11134 4.12571 Alpha virt. eigenvalues -- 4.13383 4.14450 4.14784 4.16564 4.18268 Alpha virt. eigenvalues -- 4.18590 4.20268 4.22104 4.23202 4.24974 Alpha virt. eigenvalues -- 4.26429 4.26750 4.30136 4.31315 4.32716 Alpha virt. eigenvalues -- 4.34835 4.35484 4.36505 4.38628 4.41107 Alpha virt. eigenvalues -- 4.41825 4.43056 4.44042 4.48015 4.48884 Alpha virt. eigenvalues -- 4.50570 4.51248 4.52064 4.53005 4.54604 Alpha virt. eigenvalues -- 4.57322 4.59102 4.59916 4.60862 4.61697 Alpha virt. eigenvalues -- 4.63874 4.65054 4.65367 4.66406 4.68105 Alpha virt. eigenvalues -- 4.68266 4.69614 4.71445 4.72936 4.74044 Alpha virt. eigenvalues -- 4.74303 4.77398 4.78769 4.80230 4.80543 Alpha virt. eigenvalues -- 4.82271 4.83811 4.84680 4.87528 4.89059 Alpha virt. eigenvalues -- 4.90563 4.92641 4.94908 4.96144 4.97964 Alpha virt. eigenvalues -- 4.98450 5.00742 5.02569 5.03418 5.05088 Alpha virt. eigenvalues -- 5.06739 5.07078 5.08374 5.09637 5.12405 Alpha virt. eigenvalues -- 5.14048 5.14863 5.16357 5.16893 5.17562 Alpha virt. eigenvalues -- 5.20607 5.21413 5.23393 5.23967 5.25781 Alpha virt. eigenvalues -- 5.26848 5.27305 5.28068 5.30524 5.31873 Alpha virt. eigenvalues -- 5.33066 5.35583 5.38753 5.39642 5.40024 Alpha virt. eigenvalues -- 5.42560 5.43397 5.46453 5.46955 5.49350 Alpha virt. eigenvalues -- 5.49430 5.53180 5.57213 5.57805 5.58971 Alpha virt. eigenvalues -- 5.61800 5.64346 5.67227 5.69270 5.72131 Alpha virt. eigenvalues -- 5.74542 5.75421 5.79651 5.83297 5.86529 Alpha virt. eigenvalues -- 5.88088 5.92036 5.93440 5.94401 5.95973 Alpha virt. eigenvalues -- 5.97382 6.02386 6.02979 6.05710 6.08894 Alpha virt. eigenvalues -- 6.11254 6.19463 6.30968 6.33905 6.39077 Alpha virt. eigenvalues -- 6.42333 6.46750 6.49750 6.53208 6.57015 Alpha virt. eigenvalues -- 6.60555 6.62721 6.64942 6.65687 6.69265 Alpha virt. eigenvalues -- 6.74337 6.75617 6.79056 6.83211 6.87000 Alpha virt. eigenvalues -- 6.93335 7.02353 7.03616 7.07739 7.08489 Alpha virt. eigenvalues -- 7.13061 7.20260 7.28241 7.37146 7.48902 Alpha virt. eigenvalues -- 7.50134 7.71084 7.82830 8.02429 8.12288 Alpha virt. eigenvalues -- 8.47817 14.77861 15.59413 16.88534 17.57673 Alpha virt. eigenvalues -- 17.77896 17.93823 18.31148 19.18341 Beta occ. eigenvalues -- -19.30255 -19.29057 -10.35165 -10.30446 -10.30261 Beta occ. eigenvalues -- -10.29363 -10.28130 -10.27333 -1.20371 -0.97826 Beta occ. eigenvalues -- -0.90363 -0.85123 -0.79153 -0.77691 -0.69858 Beta occ. eigenvalues -- -0.64544 -0.58337 -0.57525 -0.55899 -0.53210 Beta occ. eigenvalues -- -0.51705 -0.49959 -0.48927 -0.47026 -0.46429 Beta occ. eigenvalues -- -0.46097 -0.44292 -0.43770 -0.42649 -0.40911 Beta occ. eigenvalues -- -0.35661 -0.34248 Beta virt. eigenvalues -- -0.04070 0.02951 0.03696 0.03778 0.04173 Beta virt. eigenvalues -- 0.05337 0.05553 0.05685 0.06445 0.06662 Beta virt. eigenvalues -- 0.07618 0.07898 0.08189 0.08800 0.10594 Beta virt. eigenvalues -- 0.11089 0.11269 0.11573 0.11899 0.12547 Beta virt. eigenvalues -- 0.13028 0.13368 0.13526 0.14062 0.14362 Beta virt. eigenvalues -- 0.14616 0.15093 0.15491 0.15997 0.16224 Beta virt. eigenvalues -- 0.16754 0.17300 0.17725 0.17805 0.18552 Beta virt. eigenvalues -- 0.19153 0.19525 0.20537 0.21588 0.22336 Beta virt. eigenvalues -- 0.22732 0.23345 0.23629 0.23979 0.24919 Beta virt. eigenvalues -- 0.25109 0.25319 0.26308 0.26447 0.27102 Beta virt. eigenvalues -- 0.27916 0.28140 0.28374 0.29046 0.29317 Beta virt. eigenvalues -- 0.30385 0.30822 0.31764 0.31955 0.32469 Beta virt. eigenvalues -- 0.32729 0.33089 0.33421 0.34074 0.34631 Beta virt. eigenvalues -- 0.35347 0.35590 0.36492 0.36725 0.37109 Beta virt. eigenvalues -- 0.37639 0.37909 0.38419 0.38606 0.39447 Beta virt. eigenvalues -- 0.39609 0.40072 0.40144 0.41101 0.41531 Beta virt. eigenvalues -- 0.41840 0.42029 0.42246 0.43042 0.43217 Beta virt. eigenvalues -- 0.43695 0.43858 0.44832 0.44919 0.45520 Beta virt. eigenvalues -- 0.45779 0.46231 0.46544 0.46646 0.47859 Beta virt. eigenvalues -- 0.48137 0.48441 0.49366 0.49664 0.51046 Beta virt. eigenvalues -- 0.51761 0.52183 0.52671 0.53268 0.53612 Beta virt. eigenvalues -- 0.54063 0.54702 0.54955 0.55589 0.55811 Beta virt. eigenvalues -- 0.56334 0.56872 0.57062 0.57225 0.57915 Beta virt. eigenvalues -- 0.58855 0.58894 0.59709 0.60312 0.60569 Beta virt. eigenvalues -- 0.61642 0.61968 0.62650 0.63602 0.63723 Beta virt. eigenvalues -- 0.64780 0.65305 0.65758 0.66294 0.67074 Beta virt. eigenvalues -- 0.67755 0.68945 0.69384 0.70210 0.71048 Beta virt. eigenvalues -- 0.71315 0.72275 0.73037 0.74023 0.75406 Beta virt. eigenvalues -- 0.76130 0.76159 0.77074 0.78084 0.78273 Beta virt. eigenvalues -- 0.79089 0.79507 0.80354 0.80888 0.81157 Beta virt. eigenvalues -- 0.81584 0.82110 0.82499 0.83551 0.84278 Beta virt. eigenvalues -- 0.85059 0.85326 0.86446 0.86581 0.86608 Beta virt. eigenvalues -- 0.87919 0.88903 0.89730 0.90258 0.90879 Beta virt. eigenvalues -- 0.91326 0.91904 0.92094 0.93036 0.93782 Beta virt. eigenvalues -- 0.95068 0.95888 0.96291 0.96897 0.97016 Beta virt. eigenvalues -- 0.97286 0.97731 0.98629 0.98760 0.99429 Beta virt. eigenvalues -- 0.99826 1.00816 1.01803 1.02370 1.03025 Beta virt. eigenvalues -- 1.03886 1.04202 1.05595 1.05662 1.05763 Beta virt. eigenvalues -- 1.06705 1.08414 1.08625 1.08920 1.09493 Beta virt. eigenvalues -- 1.10340 1.10930 1.11328 1.12444 1.13413 Beta virt. eigenvalues -- 1.13619 1.13773 1.15041 1.15193 1.16302 Beta virt. eigenvalues -- 1.16792 1.17290 1.18465 1.19478 1.19656 Beta virt. eigenvalues -- 1.20658 1.20878 1.21601 1.22242 1.23131 Beta virt. eigenvalues -- 1.24083 1.24975 1.25838 1.26072 1.28194 Beta virt. eigenvalues -- 1.28458 1.29084 1.29497 1.30293 1.30788 Beta virt. eigenvalues -- 1.31787 1.32388 1.33332 1.34383 1.34999 Beta virt. eigenvalues -- 1.35324 1.36293 1.37396 1.37830 1.38253 Beta virt. eigenvalues -- 1.39185 1.41010 1.42279 1.42672 1.43346 Beta virt. eigenvalues -- 1.44269 1.44830 1.45522 1.45987 1.46868 Beta virt. eigenvalues -- 1.48193 1.48725 1.50131 1.50562 1.51030 Beta virt. eigenvalues -- 1.51757 1.52137 1.52875 1.53338 1.54617 Beta virt. eigenvalues -- 1.55093 1.55940 1.56246 1.57332 1.57937 Beta virt. eigenvalues -- 1.58484 1.59195 1.60394 1.60922 1.61061 Beta virt. eigenvalues -- 1.62284 1.63085 1.63522 1.64145 1.64498 Beta virt. eigenvalues -- 1.65040 1.65800 1.66473 1.67010 1.67496 Beta virt. eigenvalues -- 1.68113 1.68360 1.69006 1.69742 1.71079 Beta virt. eigenvalues -- 1.71495 1.71773 1.72423 1.73157 1.74094 Beta virt. eigenvalues -- 1.74978 1.76260 1.77291 1.77831 1.78848 Beta virt. eigenvalues -- 1.79378 1.80329 1.81427 1.81873 1.82135 Beta virt. eigenvalues -- 1.82832 1.83931 1.84975 1.85702 1.86977 Beta virt. eigenvalues -- 1.87469 1.88937 1.89254 1.90345 1.91599 Beta virt. eigenvalues -- 1.92801 1.94239 1.94382 1.94962 1.96167 Beta virt. eigenvalues -- 1.96505 1.96605 1.98076 1.99839 2.00301 Beta virt. eigenvalues -- 2.01734 2.02185 2.03158 2.04261 2.05503 Beta virt. eigenvalues -- 2.06241 2.07102 2.08080 2.08940 2.10531 Beta virt. eigenvalues -- 2.11600 2.12387 2.13160 2.14445 2.14825 Beta virt. eigenvalues -- 2.16370 2.17197 2.17434 2.18915 2.19507 Beta virt. eigenvalues -- 2.20874 2.21417 2.21900 2.23207 2.23853 Beta virt. eigenvalues -- 2.24898 2.26135 2.26882 2.28626 2.29151 Beta virt. eigenvalues -- 2.31081 2.33229 2.34624 2.36205 2.36653 Beta virt. eigenvalues -- 2.38011 2.39913 2.40842 2.41885 2.43673 Beta virt. eigenvalues -- 2.44980 2.47110 2.47641 2.47756 2.50767 Beta virt. eigenvalues -- 2.51620 2.52926 2.56167 2.57474 2.60297 Beta virt. eigenvalues -- 2.61222 2.65568 2.67253 2.70220 2.72076 Beta virt. eigenvalues -- 2.74718 2.76299 2.79320 2.81554 2.84669 Beta virt. eigenvalues -- 2.85692 2.88576 2.92941 2.94058 2.96386 Beta virt. eigenvalues -- 2.99677 3.01462 3.03908 3.05995 3.07348 Beta virt. eigenvalues -- 3.10719 3.12887 3.17338 3.19259 3.19811 Beta virt. eigenvalues -- 3.21270 3.22301 3.24937 3.26965 3.28219 Beta virt. eigenvalues -- 3.29273 3.30808 3.32190 3.33461 3.35094 Beta virt. eigenvalues -- 3.36370 3.38253 3.39441 3.40519 3.40894 Beta virt. eigenvalues -- 3.42509 3.43213 3.44812 3.47383 3.47925 Beta virt. eigenvalues -- 3.48440 3.49597 3.50573 3.51582 3.53201 Beta virt. eigenvalues -- 3.54283 3.55181 3.55587 3.56120 3.57485 Beta virt. eigenvalues -- 3.57762 3.58664 3.60779 3.62156 3.62906 Beta virt. eigenvalues -- 3.63067 3.64474 3.65611 3.67233 3.67920 Beta virt. eigenvalues -- 3.68644 3.69155 3.70793 3.71738 3.72895 Beta virt. eigenvalues -- 3.74307 3.74589 3.76897 3.77780 3.78778 Beta virt. eigenvalues -- 3.79344 3.79902 3.81575 3.82168 3.83696 Beta virt. eigenvalues -- 3.84060 3.85727 3.85782 3.88356 3.89517 Beta virt. eigenvalues -- 3.90283 3.91708 3.93129 3.93317 3.95518 Beta virt. eigenvalues -- 3.96598 3.96908 3.98835 3.99787 4.00949 Beta virt. eigenvalues -- 4.03130 4.03531 4.04303 4.06173 4.06688 Beta virt. eigenvalues -- 4.07307 4.08347 4.09171 4.09957 4.11415 Beta virt. eigenvalues -- 4.12982 4.13877 4.14592 4.15738 4.16737 Beta virt. eigenvalues -- 4.18539 4.18861 4.20758 4.22321 4.23436 Beta virt. eigenvalues -- 4.25350 4.26521 4.26955 4.30337 4.31522 Beta virt. eigenvalues -- 4.32875 4.34995 4.35718 4.36674 4.38830 Beta virt. eigenvalues -- 4.41246 4.42040 4.43308 4.44235 4.48182 Beta virt. eigenvalues -- 4.49174 4.50689 4.51468 4.52206 4.53158 Beta virt. eigenvalues -- 4.54869 4.57432 4.59160 4.60241 4.60900 Beta virt. eigenvalues -- 4.61860 4.63939 4.65274 4.65452 4.66510 Beta virt. eigenvalues -- 4.68228 4.68391 4.69879 4.71565 4.73185 Beta virt. eigenvalues -- 4.74252 4.74555 4.77519 4.78934 4.80454 Beta virt. eigenvalues -- 4.81014 4.82582 4.84058 4.84861 4.87678 Beta virt. eigenvalues -- 4.89312 4.90664 4.92832 4.95088 4.96342 Beta virt. eigenvalues -- 4.98132 4.98604 5.00883 5.02699 5.03682 Beta virt. eigenvalues -- 5.05402 5.06947 5.07295 5.08509 5.09831 Beta virt. eigenvalues -- 5.12639 5.14286 5.15091 5.16474 5.17591 Beta virt. eigenvalues -- 5.17933 5.20741 5.21702 5.23494 5.24206 Beta virt. eigenvalues -- 5.25996 5.27010 5.27388 5.28365 5.30901 Beta virt. eigenvalues -- 5.32234 5.33272 5.35789 5.38839 5.39780 Beta virt. eigenvalues -- 5.40122 5.42852 5.43507 5.46755 5.47156 Beta virt. eigenvalues -- 5.49482 5.49706 5.53295 5.57343 5.58151 Beta virt. eigenvalues -- 5.59682 5.61968 5.64926 5.67338 5.69778 Beta virt. eigenvalues -- 5.72471 5.75201 5.76470 5.79753 5.83438 Beta virt. eigenvalues -- 5.86937 5.88185 5.92101 5.93752 5.94463 Beta virt. eigenvalues -- 5.96058 5.97664 6.02535 6.03094 6.05878 Beta virt. eigenvalues -- 6.09120 6.11372 6.20078 6.31335 6.34263 Beta virt. eigenvalues -- 6.40113 6.42925 6.47379 6.50112 6.53919 Beta virt. eigenvalues -- 6.57202 6.60708 6.62948 6.65119 6.66443 Beta virt. eigenvalues -- 6.69797 6.75012 6.76103 6.79874 6.83379 Beta virt. eigenvalues -- 6.87314 6.95068 7.02755 7.04010 7.09212 Beta virt. eigenvalues -- 7.09581 7.14602 7.21172 7.30009 7.38324 Beta virt. eigenvalues -- 7.49963 7.51124 7.72934 7.83565 8.03914 Beta virt. eigenvalues -- 8.14203 8.48299 14.79058 15.59558 16.89433 Beta virt. eigenvalues -- 17.57879 17.78196 17.93852 18.31174 19.18369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.817471 0.450410 0.445478 0.457486 -0.590415 -0.104598 2 H 0.450410 0.369347 -0.026025 0.004464 -0.015182 -0.022080 3 H 0.445478 -0.026025 0.434391 0.011526 -0.136715 -0.031472 4 H 0.457486 0.004464 0.011526 0.366392 -0.090900 0.023862 5 C -0.590415 -0.015182 -0.136715 -0.090900 6.250481 -0.231029 6 C -0.104598 -0.022080 -0.031472 0.023862 -0.231029 6.246776 7 H 0.064708 0.000664 0.007238 0.005743 -0.017499 0.279434 8 H -0.065616 -0.009553 -0.010548 0.000212 -0.090059 0.477801 9 C -0.035427 0.002703 -0.002775 -0.004944 0.077599 -0.032847 10 H -0.001180 -0.000563 0.001845 -0.000064 0.008052 -0.051593 11 H -0.022198 0.003865 -0.016738 -0.004477 -0.020894 -0.005955 12 C -0.020885 -0.000557 0.000751 0.000357 0.013434 0.109265 13 H -0.001838 -0.000125 0.000998 -0.000157 0.002776 0.019555 14 H -0.002957 0.000064 -0.000393 -0.000130 0.002672 0.019964 15 H 0.009668 -0.000620 0.000426 0.001010 -0.025169 -0.002687 16 C -0.131162 -0.019322 0.025270 -0.055057 -0.721887 0.076745 17 H 0.022721 0.004214 0.001529 -0.005384 -0.051747 -0.067882 18 H -0.021327 -0.002375 0.000203 -0.003089 0.005614 -0.006412 19 H -0.030108 -0.007588 0.002713 -0.008251 -0.069176 0.016353 20 O 0.074185 -0.006201 0.030834 0.022799 -0.475675 0.087533 21 O 0.002216 0.000296 0.000143 -0.006060 -0.062994 -0.071296 7 8 9 10 11 12 1 C 0.064708 -0.065616 -0.035427 -0.001180 -0.022198 -0.020885 2 H 0.000664 -0.009553 0.002703 -0.000563 0.003865 -0.000557 3 H 0.007238 -0.010548 -0.002775 0.001845 -0.016738 0.000751 4 H 0.005743 0.000212 -0.004944 -0.000064 -0.004477 0.000357 5 C -0.017499 -0.090059 0.077599 0.008052 -0.020894 0.013434 6 C 0.279434 0.477801 -0.032847 -0.051593 -0.005955 0.109265 7 H 0.520695 -0.075486 0.001805 0.013102 -0.038828 -0.025556 8 H -0.075486 0.515960 -0.078781 -0.027436 0.018797 0.007625 9 C 0.001805 -0.078781 5.676880 0.431892 0.433998 0.065051 10 H 0.013102 -0.027436 0.431892 0.470004 -0.040135 -0.049156 11 H -0.038828 0.018797 0.433998 -0.040135 0.492832 -0.029920 12 C -0.025556 0.007625 0.065051 -0.049156 -0.029920 5.880550 13 H 0.011917 -0.002745 -0.060434 0.000613 -0.027510 0.424776 14 H -0.023096 0.001078 -0.043887 -0.006717 0.009484 0.476617 15 H -0.008163 0.012619 0.027973 -0.003378 0.013697 0.025782 16 C -0.091472 0.029562 -0.024178 0.001501 -0.006844 0.017582 17 H -0.013363 -0.008270 0.004678 0.000459 0.000475 -0.003115 18 H -0.005942 -0.000915 0.006766 0.000153 0.001218 -0.000658 19 H -0.002377 0.004401 -0.001216 0.000069 -0.000932 0.001568 20 O -0.006900 0.014774 -0.005524 0.005557 0.020325 0.047477 21 O 0.024777 0.006120 0.043679 -0.004250 0.019151 -0.228442 13 14 15 16 17 18 1 C -0.001838 -0.002957 0.009668 -0.131162 0.022721 -0.021327 2 H -0.000125 0.000064 -0.000620 -0.019322 0.004214 -0.002375 3 H 0.000998 -0.000393 0.000426 0.025270 0.001529 0.000203 4 H -0.000157 -0.000130 0.001010 -0.055057 -0.005384 -0.003089 5 C 0.002776 0.002672 -0.025169 -0.721887 -0.051747 0.005614 6 C 0.019555 0.019964 -0.002687 0.076745 -0.067882 -0.006412 7 H 0.011917 -0.023096 -0.008163 -0.091472 -0.013363 -0.005942 8 H -0.002745 0.001078 0.012619 0.029562 -0.008270 -0.000915 9 C -0.060434 -0.043887 0.027973 -0.024178 0.004678 0.006766 10 H 0.000613 -0.006717 -0.003378 0.001501 0.000459 0.000153 11 H -0.027510 0.009484 0.013697 -0.006844 0.000475 0.001218 12 C 0.424776 0.476617 0.025782 0.017582 -0.003115 -0.000658 13 H 0.438488 -0.001986 -0.059616 0.003073 -0.000319 0.000103 14 H -0.001986 0.394084 -0.016286 0.002825 0.000502 -0.000118 15 H -0.059616 -0.016286 0.441486 -0.010079 -0.002160 -0.001288 16 C 0.003073 0.002825 -0.010079 7.091256 0.415985 0.410107 17 H -0.000319 0.000502 -0.002160 0.415985 0.369317 0.001576 18 H 0.000103 -0.000118 -0.001288 0.410107 0.001576 0.354184 19 H 0.000234 0.000091 0.001227 0.489867 -0.004558 0.006858 20 O 0.002454 0.006554 0.029637 0.046560 0.006595 -0.008300 21 O -0.047006 -0.023612 0.118059 0.011527 -0.007690 -0.001175 19 20 21 1 C -0.030108 0.074185 0.002216 2 H -0.007588 -0.006201 0.000296 3 H 0.002713 0.030834 0.000143 4 H -0.008251 0.022799 -0.006060 5 C -0.069176 -0.475675 -0.062994 6 C 0.016353 0.087533 -0.071296 7 H -0.002377 -0.006900 0.024777 8 H 0.004401 0.014774 0.006120 9 C -0.001216 -0.005524 0.043679 10 H 0.000069 0.005557 -0.004250 11 H -0.000932 0.020325 0.019151 12 C 0.001568 0.047477 -0.228442 13 H 0.000234 0.002454 -0.047006 14 H 0.000091 0.006554 -0.023612 15 H 0.001227 0.029637 0.118059 16 C 0.489867 0.046560 0.011527 17 H -0.004558 0.006595 -0.007690 18 H 0.006858 -0.008300 -0.001175 19 H 0.369627 -0.001596 0.001474 20 O -0.001596 8.954419 -0.259999 21 O 0.001474 -0.259999 9.048248 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.016730 0.000508 0.000909 -0.000418 -0.035483 -0.000045 2 H 0.000508 -0.000579 0.000574 0.000542 0.002228 0.000210 3 H 0.000909 0.000574 -0.000479 -0.000635 -0.004588 0.000496 4 H -0.000418 0.000542 -0.000635 -0.000611 0.001234 0.000117 5 C -0.035483 0.002228 -0.004588 0.001234 0.112076 0.001078 6 C -0.000045 0.000210 0.000496 0.000117 0.001078 0.049780 7 H -0.000840 0.000522 -0.000320 0.000039 0.009115 -0.001287 8 H 0.006506 -0.001443 0.000987 -0.000030 -0.030712 -0.012696 9 C 0.003747 -0.000352 0.000522 0.000114 -0.015916 -0.003254 10 H -0.003369 0.000119 -0.000257 -0.000077 0.014216 -0.017388 11 H 0.004519 -0.000829 0.001500 0.000036 -0.023457 0.010731 12 C -0.010425 0.000203 -0.001251 -0.000080 0.040373 0.025775 13 H -0.001562 0.000024 -0.000162 -0.000020 0.009256 -0.000992 14 H -0.000733 0.000033 -0.000058 -0.000009 0.003620 0.000599 15 H 0.002767 -0.000247 0.000437 -0.000207 -0.023444 0.001843 16 C -0.002978 -0.000653 0.000055 0.000059 -0.001046 0.001960 17 H 0.000577 0.000093 -0.000054 0.000035 -0.002316 0.000038 18 H 0.000440 -0.000464 0.000177 0.000022 -0.005821 -0.001250 19 H 0.001207 0.000096 -0.000009 -0.000170 -0.005147 -0.000520 20 O 0.003272 -0.000608 0.000409 -0.000515 0.001545 -0.002816 21 O 0.012360 -0.000260 0.001378 0.000110 -0.030666 -0.012819 7 8 9 10 11 12 1 C -0.000840 0.006506 0.003747 -0.003369 0.004519 -0.010425 2 H 0.000522 -0.001443 -0.000352 0.000119 -0.000829 0.000203 3 H -0.000320 0.000987 0.000522 -0.000257 0.001500 -0.001251 4 H 0.000039 -0.000030 0.000114 -0.000077 0.000036 -0.000080 5 C 0.009115 -0.030712 -0.015916 0.014216 -0.023457 0.040373 6 C -0.001287 -0.012696 -0.003254 -0.017388 0.010731 0.025775 7 H 0.022814 -0.022677 0.002102 0.007448 -0.005292 0.007371 8 H -0.022677 0.048226 -0.002845 -0.017984 0.013291 -0.006031 9 C 0.002102 -0.002845 -0.018134 0.031947 -0.005873 -0.081631 10 H 0.007448 -0.017984 0.031947 0.073000 -0.020555 -0.021547 11 H -0.005292 0.013291 -0.005873 -0.020555 0.023720 -0.009549 12 C 0.007371 -0.006031 -0.081631 -0.021547 -0.009549 0.954682 13 H 0.002320 -0.002292 0.000756 0.006812 -0.007293 0.032827 14 H 0.001950 -0.001881 -0.002195 0.000534 -0.001530 0.023734 15 H -0.008790 0.008208 0.010454 -0.008445 0.010418 -0.058220 16 C -0.002993 0.002942 0.001379 0.000079 0.000654 -0.003319 17 H -0.000922 0.000732 0.000642 0.000097 -0.000011 -0.000496 18 H -0.001333 0.002349 0.000303 -0.000107 0.000127 -0.000309 19 H -0.000330 0.000586 0.000829 0.000040 0.000125 -0.000629 20 O 0.003612 -0.002824 -0.008634 0.003697 -0.006755 0.041968 21 O -0.008368 0.008721 0.032375 -0.006455 0.012984 -0.171347 13 14 15 16 17 18 1 C -0.001562 -0.000733 0.002767 -0.002978 0.000577 0.000440 2 H 0.000024 0.000033 -0.000247 -0.000653 0.000093 -0.000464 3 H -0.000162 -0.000058 0.000437 0.000055 -0.000054 0.000177 4 H -0.000020 -0.000009 -0.000207 0.000059 0.000035 0.000022 5 C 0.009256 0.003620 -0.023444 -0.001046 -0.002316 -0.005821 6 C -0.000992 0.000599 0.001843 0.001960 0.000038 -0.001250 7 H 0.002320 0.001950 -0.008790 -0.002993 -0.000922 -0.001333 8 H -0.002292 -0.001881 0.008208 0.002942 0.000732 0.002349 9 C 0.000756 -0.002195 0.010454 0.001379 0.000642 0.000303 10 H 0.006812 0.000534 -0.008445 0.000079 0.000097 -0.000107 11 H -0.007293 -0.001530 0.010418 0.000654 -0.000011 0.000127 12 C 0.032827 0.023734 -0.058220 -0.003319 -0.000496 -0.000309 13 H -0.017756 0.002615 -0.012363 -0.000095 0.000068 -0.000047 14 H 0.002615 -0.025872 -0.000726 -0.000192 -0.000090 -0.000090 15 H -0.012363 -0.000726 -0.083956 0.002141 0.000566 0.000622 16 C -0.000095 -0.000192 0.002141 0.001249 -0.001485 0.003172 17 H 0.000068 -0.000090 0.000566 -0.001485 0.000594 0.000796 18 H -0.000047 -0.000090 0.000622 0.003172 0.000796 -0.000221 19 H -0.000009 -0.000058 0.000196 -0.000357 0.000372 0.000843 20 O 0.005834 0.001652 -0.017573 -0.005925 -0.000374 0.000699 21 O -0.021794 -0.007751 0.032010 0.003403 -0.000107 0.000082 19 20 21 1 C 0.001207 0.003272 0.012360 2 H 0.000096 -0.000608 -0.000260 3 H -0.000009 0.000409 0.001378 4 H -0.000170 -0.000515 0.000110 5 C -0.005147 0.001545 -0.030666 6 C -0.000520 -0.002816 -0.012819 7 H -0.000330 0.003612 -0.008368 8 H 0.000586 -0.002824 0.008721 9 C 0.000829 -0.008634 0.032375 10 H 0.000040 0.003697 -0.006455 11 H 0.000125 -0.006755 0.012984 12 C -0.000629 0.041968 -0.171347 13 H -0.000009 0.005834 -0.021794 14 H -0.000058 0.001652 -0.007751 15 H 0.000196 -0.017573 0.032010 16 C -0.000357 -0.005925 0.003403 17 H 0.000372 -0.000374 -0.000107 18 H 0.000843 0.000699 0.000082 19 H 0.000808 0.001342 0.000632 20 O 0.001342 0.051743 -0.034123 21 O 0.000632 -0.034123 0.517246 Mulliken charges and spin densities: 1 2 1 C -1.316633 -0.002312 2 H 0.274163 -0.000279 3 H 0.261322 -0.000369 4 H 0.284662 -0.000464 5 C 2.238712 0.016145 6 C -0.729437 0.039561 7 H 0.378597 0.004140 8 H 0.280459 -0.008868 9 C -0.483010 -0.053666 10 H 0.251224 0.041804 11 H 0.200590 -0.003039 12 C -0.712546 0.762099 13 H 0.296747 -0.003871 14 H 0.205248 -0.006446 15 H 0.447861 -0.144309 16 C -1.561860 -0.001951 17 H 0.336438 -0.001248 18 H 0.264818 -0.000009 19 H 0.231320 -0.000154 20 O -0.585508 0.035626 21 O -0.563166 0.327610 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.496485 -0.003424 5 C 2.238712 0.016145 6 C -0.070382 0.034833 9 C -0.031196 -0.014901 12 C -0.210552 0.751782 16 C -0.729284 -0.003362 20 O -0.585508 0.035626 21 O -0.115305 0.183301 APT charges: 1 1 C -2.472953 2 H 0.719423 3 H 0.467525 4 H 0.708950 5 C 1.533087 6 C -1.165632 7 H 0.604489 8 H 0.716475 9 C -1.154986 10 H 0.775807 11 H 0.386272 12 C -1.561194 13 H 0.835705 14 H 0.608297 15 H 0.492564 16 C -2.422229 17 H 0.491095 18 H 0.673031 19 H 0.757371 20 O -0.383225 21 O -0.609872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.577056 5 C 1.533087 6 C 0.155333 9 C 0.007093 12 C -0.117192 16 C -0.500732 20 O -0.383225 21 O -0.117308 Electronic spatial extent (au): = 1029.7583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6266 Y= -2.6645 Z= 1.2364 Tot= 3.0034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8028 YY= -54.4109 ZZ= -51.6610 XY= 0.0193 XZ= -0.0115 YZ= 1.5682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8221 YY= -3.7860 ZZ= -1.0361 XY= 0.0193 XZ= -0.0115 YZ= 1.5682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5300 YYY= -0.8431 ZZZ= -2.7091 XYY= 0.9671 XXY= 4.5485 XXZ= -2.7604 XZZ= -2.1486 YZZ= 0.9281 YYZ= 1.7088 XYZ= -0.8624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.4610 YYYY= -388.2360 ZZZZ= -239.9939 XXXY= -6.8224 XXXZ= -1.2204 YYYX= 2.4002 YYYZ= -2.7390 ZZZX= -1.8328 ZZZY= -0.2364 XXYY= -187.9675 XXZZ= -161.2025 YYZZ= -102.5332 XXYZ= -4.6558 YYXZ= -0.4178 ZZXY= -2.0253 N-N= 4.242227943803D+02 E-N=-1.750713259599D+03 KE= 3.841441020830D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.162 2.312 96.382 -3.824 -0.218 87.770 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00115 -1.29736 -0.46293 -0.43275 2 H(1) -0.00017 -0.75163 -0.26820 -0.25072 3 H(1) 0.00000 0.00302 0.00108 0.00101 4 H(1) 0.00003 0.13814 0.04929 0.04608 5 C(13) -0.00063 -0.71274 -0.25432 -0.23774 6 C(13) 0.02285 25.68810 9.16615 8.56863 7 H(1) -0.00044 -1.96422 -0.70088 -0.65519 8 H(1) -0.00030 -1.34580 -0.48022 -0.44891 9 C(13) -0.01449 -16.28755 -5.81180 -5.43294 10 H(1) 0.01973 88.19759 31.47109 29.41955 11 H(1) 0.00117 5.24329 1.87093 1.74897 12 C(13) 0.08010 90.04875 32.13163 30.03703 13 H(1) -0.00539 -24.08911 -8.59559 -8.03526 14 H(1) -0.00555 -24.79241 -8.84655 -8.26986 15 H(1) -0.02648 -118.35517 -42.23206 -39.47903 16 C(13) -0.00085 -0.95115 -0.33939 -0.31727 17 H(1) 0.00007 0.33315 0.11888 0.11113 18 H(1) -0.00003 -0.15068 -0.05377 -0.05026 19 H(1) 0.00011 0.48475 0.17297 0.16170 20 O(17) 0.00909 -5.51257 -1.96702 -1.83880 21 O(17) 0.03203 -19.41933 -6.92930 -6.47759 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001899 0.000076 -0.001975 2 Atom 0.001397 0.000084 -0.001482 3 Atom 0.000747 0.000674 -0.001421 4 Atom 0.001985 -0.000583 -0.001402 5 Atom 0.005852 -0.000642 -0.005210 6 Atom 0.006737 -0.008273 0.001536 7 Atom -0.000479 -0.003027 0.003505 8 Atom 0.000933 0.001499 -0.002432 9 Atom -0.007847 0.023743 -0.015896 10 Atom -0.003201 0.010124 -0.006923 11 Atom -0.002518 0.005993 -0.003475 12 Atom 0.082970 0.283245 -0.366215 13 Atom 0.006318 -0.020915 0.014597 14 Atom -0.020212 -0.013542 0.033754 15 Atom 0.096229 0.019682 -0.115911 16 Atom 0.003385 -0.002368 -0.001017 17 Atom 0.002661 -0.003387 0.000726 18 Atom 0.001674 -0.001001 -0.000673 19 Atom 0.003757 -0.001906 -0.001851 20 Atom 0.167224 -0.041461 -0.125763 21 Atom 0.539858 0.244019 -0.783878 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001845 -0.000727 -0.000236 2 Atom -0.001630 -0.000179 0.000056 3 Atom -0.002331 -0.001830 0.001375 4 Atom -0.001717 -0.001410 0.000722 5 Atom -0.003922 0.001186 -0.001491 6 Atom -0.005276 0.018743 -0.004161 7 Atom -0.001953 0.006560 -0.003917 8 Atom -0.003510 0.002589 -0.002717 9 Atom 0.003634 -0.001532 -0.009469 10 Atom -0.001074 -0.001600 -0.004667 11 Atom -0.005302 -0.004874 0.007751 12 Atom 0.580017 -0.136736 -0.161447 13 Atom 0.014093 0.043031 -0.020645 14 Atom 0.013658 -0.034455 0.023478 15 Atom 0.164823 -0.025178 -0.020093 16 Atom -0.001719 0.002477 -0.000592 17 Atom -0.000043 0.005425 -0.000507 18 Atom -0.000964 0.001793 -0.000700 19 Atom -0.000355 0.001267 -0.000152 20 Atom 0.174735 -0.023188 -0.068201 21 Atom 1.160399 -0.032592 -0.007436 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -0.308 -0.110 -0.103 0.2965 0.3199 0.8999 1 C(13) Bbb -0.0008 -0.107 -0.038 -0.036 0.4306 0.7962 -0.4249 Bcc 0.0031 0.415 0.148 0.138 0.8525 -0.5135 -0.0983 Baa -0.0015 -0.798 -0.285 -0.266 0.0996 0.0677 0.9927 2 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 0.5514 0.8267 -0.1116 Bcc 0.0025 1.337 0.477 0.446 0.8283 -0.5585 -0.0450 Baa -0.0025 -1.315 -0.469 -0.439 0.4794 -0.0281 0.8771 3 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.5649 0.7747 -0.2840 Bcc 0.0040 2.132 0.761 0.711 0.6716 -0.6317 -0.3873 Baa -0.0019 -1.029 -0.367 -0.343 0.2686 -0.1667 0.9487 4 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 0.4565 0.8893 0.0270 Bcc 0.0034 1.798 0.642 0.600 0.8482 -0.4259 -0.3150 Baa -0.0057 -0.759 -0.271 -0.253 -0.0021 0.2836 0.9589 5 C(13) Bbb -0.0023 -0.304 -0.109 -0.101 0.4505 0.8564 -0.2523 Bcc 0.0079 1.063 0.379 0.355 0.8928 -0.4315 0.1296 Baa -0.0148 -1.987 -0.709 -0.663 -0.6636 -0.0610 0.7456 6 C(13) Bbb -0.0096 -1.292 -0.461 -0.431 0.1107 0.9777 0.1785 Bcc 0.0244 3.279 1.170 1.094 0.7398 -0.2010 0.6421 Baa -0.0058 -3.071 -1.096 -1.024 -0.6140 0.4704 0.6339 7 H(1) Bbb -0.0041 -2.169 -0.774 -0.723 0.5647 0.8228 -0.0636 Bcc 0.0098 5.239 1.869 1.748 0.5515 -0.3189 0.7708 Baa -0.0040 -2.155 -0.769 -0.719 -0.2900 0.2671 0.9190 8 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 0.7243 0.6889 0.0284 Bcc 0.0063 3.384 1.208 1.129 -0.6255 0.6739 -0.3933 Baa -0.0181 -2.428 -0.866 -0.810 0.0696 0.2145 0.9742 9 C(13) Bbb -0.0082 -1.106 -0.395 -0.369 0.9912 -0.1254 -0.0432 Bcc 0.0263 3.533 1.261 1.179 0.1129 0.9686 -0.2213 Baa -0.0087 -4.651 -1.660 -1.552 0.3138 0.2451 0.9173 10 H(1) Bbb -0.0026 -1.403 -0.501 -0.468 0.9484 -0.0354 -0.3150 Bcc 0.0113 6.054 2.160 2.020 -0.0447 0.9689 -0.2436 Baa -0.0086 -4.593 -1.639 -1.532 0.4228 -0.3003 0.8550 11 H(1) Bbb -0.0048 -2.580 -0.921 -0.861 0.8109 0.5466 -0.2090 Bcc 0.0134 7.173 2.559 2.393 -0.4046 0.7817 0.4747 Baa -0.4057 -54.444 -19.427 -18.161 0.7521 -0.5470 0.3678 12 C(13) Bbb -0.4040 -54.219 -19.347 -18.085 -0.1800 0.3663 0.9129 Bcc 0.8098 108.663 38.774 36.246 0.6340 0.7528 -0.1771 Baa -0.0520 -27.740 -9.898 -9.253 -0.5574 0.6198 0.5524 13 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.5136 0.7802 -0.3571 Bcc 0.0542 28.908 10.315 9.643 0.6523 -0.0847 0.7532 Baa -0.0513 -27.381 -9.770 -9.133 0.7218 -0.5343 0.4398 14 H(1) Bbb -0.0029 -1.546 -0.552 -0.516 0.5834 0.8117 0.0286 Bcc 0.0542 28.927 10.322 9.649 -0.3722 0.2360 0.8976 Baa -0.1189 -63.445 -22.639 -21.163 0.0668 0.0649 0.9957 15 H(1) Bbb -0.1113 -59.359 -21.181 -19.800 -0.6227 0.7824 -0.0093 Bcc 0.2302 122.804 43.819 40.963 0.7796 0.6194 -0.0927 Baa -0.0029 -0.383 -0.137 -0.128 0.3016 0.9481 -0.1013 16 C(13) Bbb -0.0021 -0.281 -0.100 -0.094 -0.3479 0.2083 0.9141 Bcc 0.0049 0.664 0.237 0.221 0.8877 -0.2404 0.3926 Baa -0.0040 -2.148 -0.766 -0.716 -0.5439 0.4995 0.6743 17 H(1) Bbb -0.0032 -1.702 -0.607 -0.568 0.3438 0.8656 -0.3640 Bcc 0.0072 3.850 1.374 1.284 0.7655 -0.0338 0.6425 Baa -0.0017 -0.911 -0.325 -0.304 -0.3484 0.3757 0.8587 18 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.4183 0.8822 -0.2163 Bcc 0.0030 1.597 0.570 0.533 0.8388 -0.2839 0.4645 Baa -0.0021 -1.146 -0.409 -0.382 -0.1806 0.3180 0.9307 19 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.1261 0.9460 -0.2987 Bcc 0.0041 2.163 0.772 0.722 0.9754 -0.0635 0.2110 Baa -0.1845 13.348 4.763 4.452 -0.2930 0.6790 0.6731 20 O(17) Bbb -0.0893 6.461 2.305 2.155 0.4302 -0.5351 0.7270 Bcc 0.2738 -19.809 -7.068 -6.607 0.8539 0.5026 -0.1354 Baa -0.7973 57.694 20.587 19.245 0.4261 -0.4693 0.7734 21 O(17) Bbb -0.7648 55.338 19.746 18.459 -0.5052 0.5858 0.6338 Bcc 1.5621 -113.032 -40.333 -37.703 0.7505 0.6608 -0.0125 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390957 0.000403191 0.001346557 2 1 -0.002329320 0.002617835 -0.001614719 3 1 0.001655753 0.002128668 0.002479119 4 1 -0.002596342 -0.001463179 0.002579221 5 6 -0.003232823 0.004134713 -0.004824368 6 6 -0.000032806 0.000277925 -0.000434435 7 1 0.000834853 -0.001207132 -0.003570504 8 1 -0.001353611 0.003440446 -0.001448780 9 6 0.001246188 0.000643487 0.000503425 10 1 0.001965613 0.003980391 -0.001569333 11 1 -0.000427990 0.001508523 0.003492082 12 6 -0.001844299 -0.005336780 0.000751870 13 1 0.003147648 -0.000221864 0.002663771 14 1 0.002304402 -0.000667940 -0.003347342 15 1 0.012795678 0.007376281 -0.000462656 16 6 -0.000541432 -0.000818389 -0.000289123 17 1 0.001263325 -0.002827776 -0.002049945 18 1 -0.001889660 0.001941100 -0.002766180 19 1 -0.003120184 -0.001950306 0.001433940 20 8 -0.005326746 0.002222546 0.012583721 21 8 -0.002127289 -0.016181740 -0.005456322 ------------------------------------------------------------------- Cartesian Forces: Max 0.016181740 RMS 0.003953744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014882047 RMS 0.003170665 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.25578 0.00220 0.00286 0.00293 0.00381 Eigenvalues --- 0.01410 0.02845 0.03616 0.03713 0.03835 Eigenvalues --- 0.04183 0.04324 0.04399 0.04469 0.04559 Eigenvalues --- 0.04735 0.05336 0.06878 0.07012 0.07678 Eigenvalues --- 0.08131 0.08301 0.10903 0.11846 0.11948 Eigenvalues --- 0.12304 0.12460 0.13436 0.14113 0.14551 Eigenvalues --- 0.14795 0.15119 0.17810 0.20131 0.22186 Eigenvalues --- 0.23259 0.24411 0.25933 0.25957 0.27323 Eigenvalues --- 0.29960 0.31100 0.31478 0.32269 0.32790 Eigenvalues --- 0.32896 0.33057 0.33137 0.33231 0.33264 Eigenvalues --- 0.33689 0.33740 0.33796 0.34253 0.53617 Eigenvalues --- 0.71481 1.11377 Eigenvectors required to have negative eigenvalues: R16 R20 A21 A15 D29 1 -0.90327 0.16595 0.11510 0.10520 0.10054 A11 D44 D41 D30 D28 1 0.08826 -0.08602 0.08556 0.08478 0.08340 RFO step: Lambda0=5.973937682D-04 Lambda=-2.78884364D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02255050 RMS(Int)= 0.00010280 Iteration 2 RMS(Cart)= 0.00013386 RMS(Int)= 0.00003359 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07053 -0.00382 0.00000 -0.01174 -0.01174 2.05879 R2 2.06964 -0.00359 0.00000 -0.01047 -0.01047 2.05917 R3 2.06951 -0.00388 0.00000 -0.01107 -0.01107 2.05843 R4 2.89724 -0.00703 0.00000 -0.02115 -0.02115 2.87610 R5 2.93235 -0.00684 0.00000 -0.02135 -0.02135 2.91100 R6 2.89086 -0.00669 0.00000 -0.01822 -0.01822 2.87264 R7 2.75991 -0.01073 0.00000 -0.03157 -0.03157 2.72834 R8 2.07408 -0.00378 0.00000 -0.01104 -0.01104 2.06305 R9 2.07332 -0.00395 0.00000 -0.01203 -0.01203 2.06129 R10 2.92448 -0.00666 0.00000 -0.02455 -0.02455 2.89993 R11 2.08371 -0.00468 0.00000 -0.01508 -0.01508 2.06863 R12 2.07103 -0.00377 0.00000 -0.01069 -0.01069 2.06034 R13 2.85713 -0.00714 0.00000 -0.01460 -0.01460 2.84253 R14 2.06202 -0.00407 0.00000 -0.01084 -0.01084 2.05119 R15 2.06559 -0.00402 0.00000 -0.01034 -0.01034 2.05525 R16 2.15697 -0.01477 0.00000 0.03042 0.03042 2.18739 R17 2.06775 -0.00366 0.00000 -0.01055 -0.01055 2.05719 R18 2.07310 -0.00381 0.00000 -0.01167 -0.01167 2.06142 R19 2.07042 -0.00390 0.00000 -0.01114 -0.01114 2.05928 R20 2.68032 -0.01488 0.00000 -0.06808 -0.06808 2.61224 A1 1.89380 0.00059 0.00000 0.00207 0.00207 1.89587 A2 1.89074 0.00063 0.00000 0.00318 0.00318 1.89392 A3 1.91721 -0.00043 0.00000 -0.00170 -0.00170 1.91551 A4 1.88798 0.00077 0.00000 0.00277 0.00276 1.89074 A5 1.94691 -0.00077 0.00000 -0.00347 -0.00347 1.94344 A6 1.92591 -0.00070 0.00000 -0.00253 -0.00253 1.92338 A7 1.94705 -0.00127 0.00000 -0.00464 -0.00467 1.94238 A8 1.94380 0.00059 0.00000 -0.00219 -0.00225 1.94155 A9 1.77829 0.00041 0.00000 0.00978 0.00978 1.78807 A10 1.94323 0.00003 0.00000 -0.00541 -0.00543 1.93780 A11 1.92973 0.00100 0.00000 -0.00110 -0.00108 1.92865 A12 1.91535 -0.00072 0.00000 0.00499 0.00498 1.92033 A13 1.91210 -0.00003 0.00000 -0.00110 -0.00112 1.91098 A14 1.87519 0.00002 0.00000 -0.00006 -0.00004 1.87515 A15 2.00330 -0.00059 0.00000 -0.01103 -0.01104 1.99226 A16 1.85496 0.00019 0.00000 0.00448 0.00446 1.85941 A17 1.89816 0.00089 0.00000 0.00175 0.00171 1.89987 A18 1.91445 -0.00044 0.00000 0.00712 0.00711 1.92156 A19 1.89487 -0.00010 0.00000 0.00816 0.00818 1.90305 A20 1.92522 -0.00043 0.00000 -0.00104 -0.00108 1.92414 A21 1.97028 0.00082 0.00000 -0.01202 -0.01203 1.95825 A22 1.85392 0.00043 0.00000 0.00277 0.00276 1.85668 A23 1.89504 -0.00063 0.00000 0.00322 0.00325 1.89830 A24 1.92040 -0.00012 0.00000 0.00002 -0.00003 1.92037 A25 2.05360 -0.00001 0.00000 -0.00575 -0.00590 2.04769 A26 2.02607 -0.00010 0.00000 -0.01089 -0.01104 2.01503 A27 1.98686 0.00050 0.00000 -0.00297 -0.00317 1.98369 A28 1.92441 -0.00062 0.00000 -0.00190 -0.00190 1.92251 A29 1.92802 -0.00070 0.00000 -0.00606 -0.00607 1.92195 A30 1.93072 -0.00060 0.00000 -0.00049 -0.00049 1.93022 A31 1.89283 0.00062 0.00000 0.00157 0.00156 1.89439 A32 1.89402 0.00070 0.00000 0.00414 0.00414 1.89816 A33 1.89287 0.00068 0.00000 0.00303 0.00303 1.89590 A34 1.92918 -0.00305 0.00000 0.00363 0.00363 1.93281 A35 1.78343 -0.00019 0.00000 0.01327 0.01327 1.79669 D1 -1.19554 0.00048 0.00000 0.00827 0.00827 -1.18727 D2 0.98755 0.00001 0.00000 -0.00400 -0.00400 0.98355 D3 3.02853 -0.00034 0.00000 0.00617 0.00617 3.03470 D4 0.90508 0.00043 0.00000 0.00749 0.00748 0.91256 D5 3.08816 -0.00004 0.00000 -0.00478 -0.00478 3.08338 D6 -1.15405 -0.00040 0.00000 0.00538 0.00539 -1.14866 D7 3.00421 0.00042 0.00000 0.00699 0.00698 3.01119 D8 -1.09590 -0.00005 0.00000 -0.00528 -0.00528 -1.10118 D9 0.94508 -0.00041 0.00000 0.00488 0.00489 0.94997 D10 2.73291 0.00023 0.00000 0.00715 0.00715 2.74007 D11 0.72488 0.00000 0.00000 0.00248 0.00249 0.72738 D12 -1.40926 0.00094 0.00000 0.00069 0.00070 -1.40856 D13 0.54951 0.00039 0.00000 0.01763 0.01762 0.56713 D14 -1.45852 0.00016 0.00000 0.01296 0.01296 -1.44556 D15 2.69053 0.00110 0.00000 0.01116 0.01116 2.70169 D16 -1.58448 0.00059 0.00000 0.01577 0.01576 -1.56872 D17 2.69067 0.00037 0.00000 0.01109 0.01110 2.70177 D18 0.55654 0.00130 0.00000 0.00930 0.00930 0.56583 D19 2.98125 0.00058 0.00000 0.01010 0.01009 2.99134 D20 -1.20999 0.00051 0.00000 0.00695 0.00695 -1.20303 D21 0.88609 0.00050 0.00000 0.00648 0.00648 0.89256 D22 -1.11673 -0.00061 0.00000 -0.00172 -0.00172 -1.11845 D23 0.97523 -0.00069 0.00000 -0.00487 -0.00486 0.97037 D24 3.07130 -0.00069 0.00000 -0.00534 -0.00534 3.06596 D25 1.02555 0.00018 0.00000 -0.00332 -0.00332 1.02223 D26 3.11750 0.00010 0.00000 -0.00646 -0.00646 3.11104 D27 -1.06961 0.00010 0.00000 -0.00694 -0.00694 -1.07655 D28 3.06307 0.00119 0.00000 -0.00253 -0.00254 3.06053 D29 0.99158 0.00199 0.00000 -0.00198 -0.00198 0.98960 D30 -1.15866 0.00177 0.00000 0.00219 0.00221 -1.15645 D31 2.73985 -0.00024 0.00000 -0.00357 -0.00356 2.73629 D32 0.71509 -0.00046 0.00000 -0.01102 -0.01102 0.70407 D33 -1.44126 -0.00057 0.00000 -0.00156 -0.00159 -1.44285 D34 -1.39483 -0.00002 0.00000 -0.01144 -0.01144 -1.40627 D35 2.86360 -0.00024 0.00000 -0.01890 -0.01890 2.84470 D36 0.70724 -0.00035 0.00000 -0.00944 -0.00946 0.69778 D37 0.62710 0.00047 0.00000 -0.00118 -0.00115 0.62594 D38 -1.39766 0.00025 0.00000 -0.00864 -0.00862 -1.40627 D39 2.72917 0.00014 0.00000 0.00082 0.00082 2.72999 D40 2.71065 -0.00030 0.00000 0.01069 0.01066 2.72131 D41 -1.13116 0.00044 0.00000 -0.01775 -0.01770 -1.14886 D42 -1.47056 -0.00034 0.00000 0.01551 0.01547 -1.45509 D43 0.97081 0.00040 0.00000 -0.01292 -0.01289 0.95793 D44 0.55164 -0.00024 0.00000 0.02068 0.02063 0.57227 D45 2.99301 0.00050 0.00000 -0.00776 -0.00773 2.98528 D46 -1.46877 0.00075 0.00000 0.01225 0.01225 -1.45653 Item Value Threshold Converged? Maximum Force 0.014882 0.000450 NO RMS Force 0.003171 0.000300 NO Maximum Displacement 0.066853 0.001800 NO RMS Displacement 0.022534 0.001200 NO Predicted change in Energy=-1.113150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646420 -1.057593 -0.886083 2 1 0 2.234629 -1.759803 -0.296294 3 1 0 0.969309 -1.622496 -1.526223 4 1 0 2.323199 -0.487822 -1.521576 5 6 0 0.882305 -0.122052 0.039806 6 6 0 -0.212362 -0.876398 0.818013 7 1 0 -0.456677 -0.326186 1.728741 8 1 0 0.210777 -1.830279 1.135639 9 6 0 -1.501632 -1.111206 0.019534 10 1 0 -2.035499 -1.966072 0.446733 11 1 0 -1.264081 -1.380309 -1.009968 12 6 0 -2.410390 0.087238 0.042184 13 1 0 -3.118044 0.191427 -0.774243 14 1 0 -2.825903 0.340435 1.014857 15 1 0 -1.533329 1.109192 -0.139532 16 6 0 1.823021 0.604380 0.987516 17 1 0 1.282918 1.375462 1.534154 18 1 0 2.247322 -0.097806 1.706456 19 1 0 2.637780 1.071933 0.435195 20 8 0 0.290453 0.815794 -0.884662 21 8 0 -0.540669 1.698938 -0.221224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089467 0.000000 3 H 1.089667 1.769918 0.000000 4 H 1.089275 1.768360 1.766501 0.000000 5 C 1.521965 2.150342 2.170564 2.155894 0.000000 6 C 2.528210 2.830167 2.729185 3.471849 1.540435 7 H 3.434425 3.660485 3.782677 4.280000 2.164958 8 H 2.597205 2.480197 2.775618 3.650385 2.137718 9 C 3.276163 3.805268 2.959110 4.170487 2.581083 10 H 4.019734 4.339196 3.611021 5.005768 3.475569 11 H 2.930957 3.590865 2.305039 3.731870 2.700408 12 C 4.316251 5.010222 4.099446 5.018257 3.299340 13 H 4.926731 5.717240 4.534562 5.534168 4.094354 14 H 5.056652 5.633746 4.971300 5.799376 3.862050 15 H 3.919579 4.738482 3.955785 4.396966 2.717243 16 C 2.510719 2.721571 3.465066 2.781838 1.520133 17 H 3.451005 3.753156 4.295581 3.727130 2.153164 18 H 2.829051 2.602576 3.795815 3.252393 2.154433 19 H 2.695079 2.952344 3.727051 2.522053 2.159543 20 O 2.312623 3.280197 2.611073 2.497425 1.443774 21 O 3.581041 4.435177 3.874917 3.830740 2.325724 6 7 8 9 10 6 C 0.000000 7 H 1.091718 0.000000 8 H 1.090789 1.749159 0.000000 9 C 1.534575 2.151645 2.166817 0.000000 10 H 2.156170 2.612556 2.353463 1.094673 0.000000 11 H 2.168306 3.043616 2.642216 1.090284 1.749337 12 C 2.522268 2.613885 3.426811 1.504202 2.126097 13 H 3.481166 3.689950 4.337740 2.222549 2.705086 14 H 2.889641 2.562664 3.734703 2.202640 2.503493 15 H 2.569905 2.590354 3.648075 2.226314 3.170667 16 C 2.522740 2.571457 2.923839 3.864394 4.667746 17 H 2.796354 2.441242 3.403685 4.028810 4.833242 18 H 2.728659 2.713717 2.734010 4.234068 4.839408 19 H 3.473593 3.633684 3.847570 4.698255 5.573970 20 O 2.452639 2.948253 3.330115 2.782529 3.862828 21 O 2.796454 2.812569 3.855012 2.979651 4.014098 11 12 13 14 15 11 H 0.000000 12 C 2.138865 0.000000 13 H 2.441946 1.085441 0.000000 14 H 3.082233 1.087591 1.818908 0.000000 15 H 2.650994 1.358913 1.938162 1.895877 0.000000 16 C 4.178412 4.368393 5.261982 4.656492 3.576333 17 H 4.533656 4.186409 5.108728 4.268883 3.286849 18 H 4.621008 4.949578 5.918164 5.138869 4.376966 19 H 4.829752 5.158304 5.947061 5.542827 4.210682 20 O 2.693537 2.946929 3.466970 3.680464 1.991854 21 O 3.259939 2.482502 3.036656 2.931846 1.157518 16 17 18 19 20 16 C 0.000000 17 H 1.088620 0.000000 18 H 1.090858 1.769260 0.000000 19 H 1.089722 1.770732 1.771116 0.000000 20 O 2.428685 2.673741 3.373113 2.705101 0.000000 21 O 2.871609 2.551756 3.836291 3.305534 1.382337 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645528 -1.055368 -0.887421 2 1 0 2.235567 -1.755935 -0.297509 3 1 0 0.967938 -1.622096 -1.525440 4 1 0 2.320543 -0.485880 -1.525041 5 6 0 0.881973 -0.119167 0.038262 6 6 0 -0.210469 -0.873468 0.819632 7 1 0 -0.453813 -0.322031 1.729879 8 1 0 0.214310 -1.826342 1.138088 9 6 0 -1.500869 -1.111057 0.023805 10 1 0 -2.033014 -1.965821 0.453349 11 1 0 -1.264817 -1.381590 -1.005667 12 6 0 -2.410949 0.086392 0.046072 13 1 0 -3.120151 0.188430 -0.769282 14 1 0 -2.825044 0.340723 1.019054 15 1 0 -1.535370 1.109039 -0.138867 16 6 0 1.823522 0.609896 0.983120 17 1 0 1.283502 1.381266 1.529433 18 1 0 2.249880 -0.090620 1.702472 19 1 0 2.636779 1.077460 0.428600 20 8 0 0.287435 0.816479 -0.886712 21 8 0 -0.543526 1.699774 -0.223274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8330265 1.7062631 1.4225605 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 428.7049719280 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 428.6908003825 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001249 -0.000982 -0.000474 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -386.777256885 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064756 -0.000094866 -0.000080583 2 1 0.000003884 -0.000017720 0.000010793 3 1 0.000017344 -0.000001760 -0.000020292 4 1 0.000035561 0.000016384 -0.000020313 5 6 0.000282760 -0.000384561 0.000209016 6 6 0.000011309 -0.000137607 0.000095070 7 1 -0.000031939 0.000081260 -0.000023388 8 1 0.000065147 0.000002492 0.000047765 9 6 -0.000229223 -0.000356678 0.000079281 10 1 0.000034474 -0.000104641 -0.000023863 11 1 0.000013452 0.000047229 -0.000042064 12 6 -0.000335338 -0.000011279 0.000054764 13 1 -0.000124089 -0.000119171 0.000038686 14 1 -0.000125020 -0.000122846 0.000037778 15 1 -0.000445468 -0.000007881 -0.000211975 16 6 0.000079721 0.000078980 0.000032568 17 1 -0.000017620 0.000014863 0.000021723 18 1 -0.000008185 -0.000014735 0.000001309 19 1 0.000037022 0.000016849 -0.000013478 20 8 0.000321403 -0.000389362 -0.000625010 21 8 0.000350048 0.001505050 0.000432214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505050 RMS 0.000258173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007132 RMS 0.000459259 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.25121 0.00217 0.00248 0.00287 0.00306 Eigenvalues --- 0.01410 0.02804 0.03572 0.03631 0.03834 Eigenvalues --- 0.04184 0.04324 0.04399 0.04469 0.04558 Eigenvalues --- 0.04735 0.05335 0.06875 0.06999 0.07677 Eigenvalues --- 0.08121 0.08309 0.10906 0.11833 0.11948 Eigenvalues --- 0.12300 0.12460 0.13435 0.14118 0.14552 Eigenvalues --- 0.14806 0.15120 0.17855 0.20131 0.22257 Eigenvalues --- 0.23389 0.24474 0.25933 0.26083 0.27323 Eigenvalues --- 0.30029 0.31199 0.31566 0.32271 0.32790 Eigenvalues --- 0.32895 0.33062 0.33137 0.33245 0.33284 Eigenvalues --- 0.33693 0.33738 0.33785 0.34272 0.53727 Eigenvalues --- 0.71518 1.12857 Eigenvectors required to have negative eigenvalues: R16 R20 A21 A15 D29 1 -0.90791 0.15556 0.11239 0.10039 0.09838 A11 D44 D41 D30 D28 1 0.08631 -0.08499 0.08439 0.08309 0.08192 RFO step: Lambda0=4.320764852D-06 Lambda=-3.28535629D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650008 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05879 0.00002 0.00000 -0.00002 -0.00002 2.05877 R2 2.05917 0.00000 0.00000 -0.00016 -0.00016 2.05902 R3 2.05843 0.00004 0.00000 0.00005 0.00005 2.05848 R4 2.87610 0.00019 0.00000 0.00023 0.00023 2.87633 R5 2.91100 0.00100 0.00000 0.00000 0.00000 2.91100 R6 2.87264 0.00013 0.00000 0.00034 0.00034 2.87297 R7 2.72834 0.00088 0.00000 0.00195 0.00195 2.73029 R8 2.06305 0.00003 0.00000 -0.00004 -0.00004 2.06300 R9 2.06129 0.00004 0.00000 -0.00007 -0.00007 2.06122 R10 2.89993 0.00067 0.00000 0.00069 0.00069 2.90061 R11 2.06863 0.00006 0.00000 -0.00009 -0.00009 2.06854 R12 2.06034 0.00003 0.00000 0.00005 0.00005 2.06039 R13 2.84253 0.00015 0.00000 0.00113 0.00113 2.84366 R14 2.05119 0.00004 0.00000 0.00020 0.00020 2.05138 R15 2.05525 0.00005 0.00000 0.00016 0.00016 2.05541 R16 2.18739 0.00037 0.00000 0.00518 0.00518 2.19258 R17 2.05719 0.00003 0.00000 0.00005 0.00005 2.05724 R18 2.06142 0.00001 0.00000 -0.00004 -0.00004 2.06138 R19 2.05928 0.00004 0.00000 -0.00002 -0.00002 2.05926 R20 2.61224 0.00112 0.00000 0.00351 0.00351 2.61575 A1 1.89587 -0.00001 0.00000 0.00011 0.00011 1.89597 A2 1.89392 0.00000 0.00000 -0.00001 -0.00001 1.89390 A3 1.91551 0.00000 0.00000 -0.00033 -0.00033 1.91518 A4 1.89074 -0.00002 0.00000 -0.00013 -0.00013 1.89062 A5 1.94344 0.00003 0.00000 0.00045 0.00045 1.94389 A6 1.92338 0.00000 0.00000 -0.00010 -0.00010 1.92328 A7 1.94238 -0.00054 0.00000 0.00125 0.00125 1.94363 A8 1.94155 0.00034 0.00000 -0.00018 -0.00018 1.94137 A9 1.78807 -0.00017 0.00000 0.00035 0.00035 1.78842 A10 1.93780 -0.00010 0.00000 -0.00066 -0.00066 1.93714 A11 1.92865 0.00106 0.00000 -0.00063 -0.00063 1.92802 A12 1.92033 -0.00058 0.00000 -0.00006 -0.00007 1.92027 A13 1.91098 -0.00040 0.00000 -0.00206 -0.00206 1.90892 A14 1.87515 -0.00087 0.00000 0.00034 0.00034 1.87549 A15 1.99226 0.00201 0.00000 -0.00085 -0.00086 1.99140 A16 1.85941 0.00031 0.00000 0.00083 0.00083 1.86024 A17 1.89987 -0.00044 0.00000 -0.00110 -0.00111 1.89876 A18 1.92156 -0.00071 0.00000 0.00297 0.00297 1.92453 A19 1.90305 -0.00031 0.00000 0.00205 0.00205 1.90509 A20 1.92414 -0.00029 0.00000 -0.00013 -0.00014 1.92400 A21 1.95825 0.00104 0.00000 -0.00218 -0.00219 1.95606 A22 1.85668 0.00013 0.00000 0.00033 0.00033 1.85701 A23 1.89830 -0.00048 0.00000 0.00152 0.00153 1.89982 A24 1.92037 -0.00014 0.00000 -0.00137 -0.00138 1.91899 A25 2.04769 -0.00008 0.00000 -0.00148 -0.00148 2.04621 A26 2.01503 -0.00010 0.00000 -0.00150 -0.00151 2.01352 A27 1.98369 0.00001 0.00000 -0.00206 -0.00207 1.98162 A28 1.92251 0.00000 0.00000 -0.00017 -0.00017 1.92234 A29 1.92195 -0.00003 0.00000 -0.00035 -0.00035 1.92160 A30 1.93022 0.00002 0.00000 0.00029 0.00029 1.93052 A31 1.89439 0.00000 0.00000 -0.00014 -0.00014 1.89425 A32 1.89816 0.00000 0.00000 0.00026 0.00026 1.89842 A33 1.89590 0.00000 0.00000 0.00011 0.00011 1.89601 A34 1.93281 0.00149 0.00000 0.00113 0.00113 1.93394 A35 1.79669 0.00018 0.00000 -0.00125 -0.00125 1.79544 D1 -1.18727 0.00039 0.00000 0.00578 0.00578 -1.18149 D2 0.98355 0.00011 0.00000 0.00571 0.00571 0.98926 D3 3.03470 -0.00050 0.00000 0.00574 0.00574 3.04044 D4 0.91256 0.00040 0.00000 0.00599 0.00599 0.91855 D5 3.08338 0.00012 0.00000 0.00591 0.00591 3.08929 D6 -1.14866 -0.00049 0.00000 0.00595 0.00595 -1.14271 D7 3.01119 0.00040 0.00000 0.00606 0.00606 3.01726 D8 -1.10118 0.00012 0.00000 0.00599 0.00599 -1.09519 D9 0.94997 -0.00049 0.00000 0.00603 0.00603 0.95600 D10 2.74007 -0.00015 0.00000 0.01115 0.01115 2.75121 D11 0.72738 0.00016 0.00000 0.01104 0.01104 0.73842 D12 -1.40856 0.00039 0.00000 0.00756 0.00756 -1.40100 D13 0.56713 -0.00012 0.00000 0.01095 0.01095 0.57809 D14 -1.44556 0.00018 0.00000 0.01085 0.01085 -1.43471 D15 2.70169 0.00041 0.00000 0.00737 0.00737 2.70906 D16 -1.56872 -0.00005 0.00000 0.01193 0.01192 -1.55680 D17 2.70177 0.00025 0.00000 0.01182 0.01182 2.71359 D18 0.56583 0.00048 0.00000 0.00834 0.00834 0.57417 D19 2.99134 0.00007 0.00000 -0.00007 -0.00007 2.99126 D20 -1.20303 0.00005 0.00000 -0.00058 -0.00058 -1.20361 D21 0.89256 0.00005 0.00000 -0.00048 -0.00048 0.89208 D22 -1.11845 -0.00046 0.00000 0.00093 0.00093 -1.11752 D23 0.97037 -0.00047 0.00000 0.00043 0.00043 0.97079 D24 3.06596 -0.00047 0.00000 0.00052 0.00052 3.06648 D25 1.02223 0.00042 0.00000 -0.00036 -0.00036 1.02187 D26 3.11104 0.00041 0.00000 -0.00086 -0.00086 3.11018 D27 -1.07655 0.00040 0.00000 -0.00077 -0.00077 -1.07732 D28 3.06053 0.00060 0.00000 -0.00259 -0.00259 3.05793 D29 0.98960 0.00084 0.00000 -0.00395 -0.00395 0.98565 D30 -1.15645 0.00064 0.00000 -0.00265 -0.00265 -1.15910 D31 2.73629 -0.00048 0.00000 -0.01063 -0.01063 2.72566 D32 0.70407 -0.00029 0.00000 -0.01214 -0.01214 0.69193 D33 -1.44285 -0.00062 0.00000 -0.00873 -0.00873 -1.45158 D34 -1.40627 0.00006 0.00000 -0.01471 -0.01471 -1.42098 D35 2.84470 0.00025 0.00000 -0.01623 -0.01623 2.82847 D36 0.69778 -0.00008 0.00000 -0.01282 -0.01282 0.68496 D37 0.62594 -0.00022 0.00000 -0.01268 -0.01268 0.61326 D38 -1.40627 -0.00003 0.00000 -0.01419 -0.01419 -1.42047 D39 2.72999 -0.00036 0.00000 -0.01078 -0.01078 2.71921 D40 2.72131 0.00020 0.00000 0.01016 0.01016 2.73147 D41 -1.14886 0.00000 0.00000 0.00275 0.00275 -1.14611 D42 -1.45509 0.00015 0.00000 0.01236 0.01236 -1.44273 D43 0.95793 -0.00006 0.00000 0.00495 0.00495 0.96288 D44 0.57227 -0.00004 0.00000 0.01286 0.01286 0.58512 D45 2.98528 -0.00025 0.00000 0.00545 0.00545 2.99073 D46 -1.45653 -0.00067 0.00000 -0.00277 -0.00277 -1.45930 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.023813 0.001800 NO RMS Displacement 0.006507 0.001200 NO Predicted change in Energy=-1.432101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644596 -1.058448 -0.886760 2 1 0 2.226988 -1.765804 -0.297371 3 1 0 0.966556 -1.617376 -1.531009 4 1 0 2.326606 -0.490351 -1.518194 5 6 0 0.883123 -0.121585 0.040169 6 6 0 -0.213124 -0.872255 0.819706 7 1 0 -0.461398 -0.313585 1.724164 8 1 0 0.210616 -1.822485 1.147189 9 6 0 -1.499809 -1.112046 0.017844 10 1 0 -2.030911 -1.971301 0.439523 11 1 0 -1.258652 -1.374625 -1.012531 12 6 0 -2.412796 0.083889 0.042700 13 1 0 -3.125785 0.181658 -0.770009 14 1 0 -2.827544 0.333324 1.016768 15 1 0 -1.536418 1.112690 -0.143384 16 6 0 1.826415 0.602247 0.987595 17 1 0 1.288411 1.374342 1.534927 18 1 0 2.248988 -0.101459 1.706031 19 1 0 2.642203 1.067864 0.435176 20 8 0 0.292059 0.818911 -0.883720 21 8 0 -0.540577 1.703173 -0.219791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089454 0.000000 3 H 1.089585 1.769910 0.000000 4 H 1.089303 1.768364 1.766376 0.000000 5 C 1.522088 2.150201 2.170934 2.155952 0.000000 6 C 2.529391 2.828504 2.733626 3.473018 1.540435 7 H 3.436126 3.663736 3.786170 4.279849 2.163433 8 H 2.603267 2.481073 2.790387 3.654622 2.137947 9 C 3.272379 3.796811 2.955886 4.169816 2.580673 10 H 4.012689 4.326077 3.604590 5.001382 3.474554 11 H 2.923121 3.579687 2.297673 3.727159 2.695457 12 C 4.316394 5.006456 4.097668 5.022755 3.302318 13 H 4.930318 5.715608 4.534634 5.544362 4.101182 14 H 5.055738 5.628640 4.969064 5.802563 3.863901 15 H 3.922410 4.740534 3.955205 4.402590 2.722371 16 C 2.510811 2.723833 3.465465 2.779018 1.520312 17 H 3.451073 3.754832 4.295804 3.725115 2.153220 18 H 2.829078 2.604640 3.797508 3.248522 2.154319 19 H 2.695170 2.956130 3.726150 2.518589 2.159904 20 O 2.313838 3.281541 2.609488 2.501221 1.444805 21 O 3.584185 4.438381 3.875150 3.836422 2.329000 6 7 8 9 10 6 C 0.000000 7 H 1.091695 0.000000 8 H 1.090751 1.749652 0.000000 9 C 1.534939 2.151131 2.169262 0.000000 10 H 2.157959 2.619484 2.355287 1.094624 0.000000 11 H 2.168547 3.041533 2.650230 1.090311 1.749534 12 C 2.521211 2.606388 3.425849 1.504799 2.127701 13 H 3.481597 3.683086 4.338641 2.222201 2.701287 14 H 2.885731 2.552948 3.727591 2.202231 2.505820 15 H 2.572675 2.584118 3.651432 2.230871 3.177311 16 C 2.522313 2.572037 2.918150 3.865615 4.669314 17 H 2.795237 2.438594 3.395833 4.032101 4.838505 18 H 2.727948 2.718735 2.725655 4.233762 4.839203 19 H 3.473445 3.633488 3.843657 4.699196 5.574454 20 O 2.452940 2.941311 3.332896 2.784278 3.864252 21 O 2.796534 2.802239 3.855280 2.983630 4.019645 11 12 13 14 15 11 H 0.000000 12 C 2.138416 0.000000 13 H 2.442748 1.085545 0.000000 14 H 3.081649 1.087677 1.817834 0.000000 15 H 2.649398 1.364221 1.945654 1.902727 0.000000 16 C 4.174466 4.374063 5.271655 4.661813 3.584454 17 H 4.531434 4.194156 5.120582 4.277066 3.296187 18 H 4.616825 4.953105 5.924451 5.141527 4.384495 19 H 4.824757 5.164810 5.958819 5.549408 4.218722 20 O 2.689405 2.952076 3.478603 3.685047 1.994425 21 O 3.258360 2.489214 3.049762 2.938670 1.160262 16 17 18 19 20 16 C 0.000000 17 H 1.088646 0.000000 18 H 1.090836 1.769173 0.000000 19 H 1.089714 1.770914 1.771160 0.000000 20 O 2.429612 2.674150 3.373940 2.706408 0.000000 21 O 2.876189 2.555849 3.840203 3.310995 1.384197 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642420 -1.058867 -0.887822 2 1 0 2.226300 -1.764449 -0.297781 3 1 0 0.963299 -1.619746 -1.529231 4 1 0 2.322910 -0.492141 -1.522122 5 6 0 0.882452 -0.119899 0.038213 6 6 0 -0.211898 -0.868979 0.821933 7 1 0 -0.458559 -0.308055 1.725438 8 1 0 0.212897 -1.818181 1.151026 9 6 0 -1.500114 -1.111378 0.023322 10 1 0 -2.030004 -1.969747 0.448318 11 1 0 -1.260948 -1.376544 -1.006855 12 6 0 -2.413539 0.084247 0.046922 13 1 0 -3.128222 0.179610 -0.764584 14 1 0 -2.826405 0.336051 1.021180 15 1 0 -1.537963 1.112915 -0.143626 16 6 0 1.827374 0.606781 0.981826 17 1 0 1.290170 1.380081 1.528240 18 1 0 2.251698 -0.094881 1.701231 19 1 0 2.641845 1.071287 0.426535 20 8 0 0.289123 0.817948 -0.886918 21 8 0 -0.542522 1.703599 -0.223599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8296145 1.7046475 1.4208579 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 428.4928666589 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 428.4786916499 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 -0.000178 0.000397 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -386.777263815 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008107 0.000045665 -0.000023090 2 1 0.000029259 -0.000013715 0.000014099 3 1 -0.000011679 -0.000027730 -0.000009701 4 1 0.000010966 0.000003820 -0.000023680 5 6 -0.000026640 0.000023967 0.000159461 6 6 -0.000017005 0.000070948 -0.000100651 7 1 0.000034553 -0.000083405 0.000089374 8 1 -0.000007399 -0.000050489 -0.000040951 9 6 0.000052018 0.000187305 -0.000019321 10 1 -0.000033540 -0.000002023 0.000051420 11 1 -0.000008912 -0.000068765 -0.000007707 12 6 0.000034783 0.000023845 -0.000031544 13 1 0.000056484 0.000082732 -0.000069875 14 1 0.000066092 0.000095206 0.000019575 15 1 -0.000018469 -0.000158305 0.000041966 16 6 -0.000039309 0.000033784 -0.000021297 17 1 -0.000002257 0.000027317 0.000005171 18 1 0.000027404 -0.000010484 0.000020136 19 1 0.000014980 0.000020729 -0.000012204 20 8 -0.000082774 0.000029945 -0.000003994 21 8 -0.000070449 -0.000230347 -0.000037186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230347 RMS 0.000062594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735900 RMS 0.000172595 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.25525 0.00189 0.00254 0.00290 0.00393 Eigenvalues --- 0.01410 0.02851 0.03630 0.03703 0.03834 Eigenvalues --- 0.04184 0.04324 0.04399 0.04469 0.04559 Eigenvalues --- 0.04735 0.05344 0.06875 0.07008 0.07677 Eigenvalues --- 0.08127 0.08311 0.10906 0.11844 0.11948 Eigenvalues --- 0.12302 0.12460 0.13435 0.14118 0.14552 Eigenvalues --- 0.14807 0.15120 0.17855 0.20130 0.22255 Eigenvalues --- 0.23389 0.24473 0.25933 0.26087 0.27323 Eigenvalues --- 0.30028 0.31213 0.31581 0.32271 0.32790 Eigenvalues --- 0.32901 0.33062 0.33138 0.33247 0.33296 Eigenvalues --- 0.33694 0.33740 0.33810 0.34286 0.53725 Eigenvalues --- 0.71517 1.13270 Eigenvectors required to have negative eigenvalues: R16 R20 A21 A15 D29 1 0.90570 -0.15764 -0.11509 -0.10335 -0.10190 D44 A11 D30 D28 D41 1 0.09365 -0.08773 -0.08541 -0.08435 -0.08207 RFO step: Lambda0=1.424383391D-06 Lambda=-9.03091800D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00453649 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00003 0.00000 0.00007 0.00007 2.05884 R2 2.05902 0.00003 0.00000 0.00012 0.00012 2.05914 R3 2.05848 0.00002 0.00000 0.00004 0.00004 2.05853 R4 2.87633 0.00003 0.00000 0.00018 0.00018 2.87651 R5 2.91100 -0.00031 0.00000 0.00040 0.00040 2.91140 R6 2.87297 0.00003 0.00000 -0.00003 -0.00003 2.87294 R7 2.73029 -0.00017 0.00000 -0.00021 -0.00021 2.73007 R8 2.06300 0.00002 0.00000 0.00009 0.00009 2.06310 R9 2.06122 0.00003 0.00000 0.00014 0.00014 2.06136 R10 2.90061 -0.00016 0.00000 0.00000 0.00000 2.90061 R11 2.06854 0.00004 0.00000 0.00016 0.00016 2.06870 R12 2.06039 0.00002 0.00000 0.00006 0.00006 2.06045 R13 2.84366 0.00006 0.00000 -0.00015 -0.00015 2.84351 R14 2.05138 0.00002 0.00000 0.00000 0.00000 2.05138 R15 2.05541 0.00001 0.00000 -0.00001 -0.00001 2.05540 R16 2.19258 0.00010 0.00000 -0.00106 -0.00106 2.19152 R17 2.05724 0.00002 0.00000 0.00001 0.00001 2.05725 R18 2.06138 0.00003 0.00000 0.00007 0.00007 2.06145 R19 2.05926 0.00003 0.00000 0.00008 0.00008 2.05934 R20 2.61575 -0.00019 0.00000 -0.00018 -0.00018 2.61558 A1 1.89597 -0.00001 0.00000 -0.00007 -0.00007 1.89591 A2 1.89390 -0.00001 0.00000 0.00002 0.00002 1.89393 A3 1.91518 0.00000 0.00000 0.00010 0.00010 1.91528 A4 1.89062 -0.00001 0.00000 0.00011 0.00011 1.89073 A5 1.94389 0.00001 0.00000 -0.00020 -0.00020 1.94370 A6 1.92328 0.00001 0.00000 0.00003 0.00003 1.92331 A7 1.94363 0.00026 0.00000 -0.00057 -0.00057 1.94306 A8 1.94137 -0.00015 0.00000 0.00015 0.00015 1.94152 A9 1.78842 0.00004 0.00000 -0.00055 -0.00055 1.78787 A10 1.93714 0.00005 0.00000 0.00059 0.00059 1.93772 A11 1.92802 -0.00043 0.00000 0.00050 0.00050 1.92852 A12 1.92027 0.00023 0.00000 -0.00019 -0.00019 1.92007 A13 1.90892 0.00014 0.00000 0.00118 0.00117 1.91010 A14 1.87549 0.00033 0.00000 -0.00057 -0.00056 1.87493 A15 1.99140 -0.00074 0.00000 0.00112 0.00112 1.99252 A16 1.86024 -0.00013 0.00000 -0.00051 -0.00051 1.85974 A17 1.89876 0.00014 0.00000 0.00054 0.00054 1.89930 A18 1.92453 0.00029 0.00000 -0.00186 -0.00186 1.92267 A19 1.90509 0.00010 0.00000 -0.00147 -0.00147 1.90363 A20 1.92400 0.00012 0.00000 -0.00003 -0.00004 1.92396 A21 1.95606 -0.00041 0.00000 0.00164 0.00164 1.95770 A22 1.85701 -0.00006 0.00000 -0.00018 -0.00018 1.85683 A23 1.89982 0.00022 0.00000 -0.00080 -0.00080 1.89902 A24 1.91899 0.00004 0.00000 0.00072 0.00072 1.91971 A25 2.04621 0.00005 0.00000 0.00027 0.00027 2.04648 A26 2.01352 0.00006 0.00000 0.00055 0.00055 2.01407 A27 1.98162 0.00000 0.00000 0.00082 0.00082 1.98244 A28 1.92234 0.00001 0.00000 0.00011 0.00011 1.92245 A29 1.92160 0.00002 0.00000 0.00009 0.00009 1.92169 A30 1.93052 0.00000 0.00000 -0.00017 -0.00017 1.93035 A31 1.89425 -0.00001 0.00000 0.00011 0.00011 1.89436 A32 1.89842 -0.00001 0.00000 -0.00011 -0.00011 1.89832 A33 1.89601 -0.00001 0.00000 -0.00003 -0.00003 1.89598 A34 1.93394 -0.00050 0.00000 -0.00044 -0.00044 1.93350 A35 1.79544 -0.00021 0.00000 -0.00036 -0.00036 1.79509 D1 -1.18149 -0.00018 0.00000 -0.00396 -0.00396 -1.18545 D2 0.98926 -0.00003 0.00000 -0.00351 -0.00351 0.98575 D3 3.04044 0.00019 0.00000 -0.00397 -0.00397 3.03647 D4 0.91855 -0.00018 0.00000 -0.00410 -0.00410 0.91445 D5 3.08929 -0.00003 0.00000 -0.00365 -0.00365 3.08565 D6 -1.14271 0.00019 0.00000 -0.00411 -0.00411 -1.14682 D7 3.01726 -0.00018 0.00000 -0.00407 -0.00407 3.01319 D8 -1.09519 -0.00003 0.00000 -0.00362 -0.00362 -1.09880 D9 0.95600 0.00019 0.00000 -0.00408 -0.00408 0.95192 D10 2.75121 0.00003 0.00000 -0.00847 -0.00847 2.74274 D11 0.73842 -0.00007 0.00000 -0.00817 -0.00817 0.73025 D12 -1.40100 -0.00019 0.00000 -0.00611 -0.00611 -1.40711 D13 0.57809 0.00000 0.00000 -0.00867 -0.00867 0.56941 D14 -1.43471 -0.00010 0.00000 -0.00837 -0.00837 -1.44308 D15 2.70906 -0.00023 0.00000 -0.00631 -0.00631 2.70275 D16 -1.55680 -0.00003 0.00000 -0.00917 -0.00917 -1.56597 D17 2.71359 -0.00013 0.00000 -0.00887 -0.00887 2.70472 D18 0.57417 -0.00025 0.00000 -0.00681 -0.00681 0.56736 D19 2.99126 -0.00006 0.00000 0.00024 0.00024 2.99150 D20 -1.20361 -0.00005 0.00000 0.00050 0.00050 -1.20311 D21 0.89208 -0.00005 0.00000 0.00041 0.00041 0.89249 D22 -1.11752 0.00020 0.00000 0.00004 0.00004 -1.11748 D23 0.97079 0.00021 0.00000 0.00030 0.00030 0.97109 D24 3.06648 0.00021 0.00000 0.00021 0.00021 3.06669 D25 1.02187 -0.00016 0.00000 0.00093 0.00093 1.02280 D26 3.11018 -0.00014 0.00000 0.00119 0.00119 3.11137 D27 -1.07732 -0.00014 0.00000 0.00110 0.00110 -1.07621 D28 3.05793 -0.00023 0.00000 0.00384 0.00384 3.06177 D29 0.98565 -0.00035 0.00000 0.00458 0.00458 0.99023 D30 -1.15910 -0.00028 0.00000 0.00363 0.00363 -1.15547 D31 2.72566 0.00021 0.00000 0.00697 0.00697 2.73263 D32 0.69193 0.00015 0.00000 0.00807 0.00807 0.70000 D33 -1.45158 0.00029 0.00000 0.00602 0.00602 -1.44556 D34 -1.42098 -0.00001 0.00000 0.00967 0.00967 -1.41132 D35 2.82847 -0.00007 0.00000 0.01076 0.01076 2.83923 D36 0.68496 0.00008 0.00000 0.00872 0.00872 0.69368 D37 0.61326 0.00008 0.00000 0.00831 0.00831 0.62158 D38 -1.42047 0.00002 0.00000 0.00941 0.00941 -1.41106 D39 2.71921 0.00016 0.00000 0.00736 0.00736 2.72657 D40 2.73147 -0.00011 0.00000 -0.00403 -0.00403 2.72744 D41 -1.14611 0.00003 0.00000 -0.00157 -0.00157 -1.14768 D42 -1.44273 -0.00009 0.00000 -0.00537 -0.00537 -1.44809 D43 0.96288 0.00005 0.00000 -0.00290 -0.00290 0.95997 D44 0.58512 -0.00001 0.00000 -0.00564 -0.00564 0.57948 D45 2.99073 0.00013 0.00000 -0.00318 -0.00318 2.98755 D46 -1.45930 0.00020 0.00000 0.00009 0.00009 -1.45920 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.017833 0.001800 NO RMS Displacement 0.004535 0.001200 NO Predicted change in Energy=-3.810099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646978 -1.058230 -0.886203 2 1 0 2.233210 -1.761959 -0.296213 3 1 0 0.970103 -1.621395 -1.528093 4 1 0 2.325650 -0.488694 -1.519972 5 6 0 0.882939 -0.122453 0.039866 6 6 0 -0.212689 -0.875722 0.818185 7 1 0 -0.457885 -0.323022 1.727201 8 1 0 0.210668 -1.828653 1.138488 9 6 0 -1.501808 -1.111471 0.019042 10 1 0 -2.034653 -1.967993 0.444291 11 1 0 -1.263541 -1.377929 -1.011046 12 6 0 -2.411874 0.086604 0.043145 13 1 0 -3.123220 0.186996 -0.770683 14 1 0 -2.826207 0.338188 1.016829 15 1 0 -1.534887 1.112737 -0.143022 16 6 0 1.823936 0.603757 0.987729 17 1 0 1.283915 1.374825 1.534533 18 1 0 2.247864 -0.098793 1.706556 19 1 0 2.638922 1.071152 0.435547 20 8 0 0.291547 0.816398 -0.885308 21 8 0 -0.539421 1.702433 -0.221849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089492 0.000000 3 H 1.089650 1.769951 0.000000 4 H 1.089325 1.768427 1.766517 0.000000 5 C 1.522182 2.150386 2.170926 2.156071 0.000000 6 C 2.529152 2.830145 2.731308 3.472741 1.540647 7 H 3.435238 3.661521 3.784423 4.280145 2.164517 8 H 2.599214 2.480623 2.780350 3.651855 2.137764 9 C 3.276760 3.804324 2.960404 4.172031 2.581784 10 H 4.018992 4.336526 3.610954 5.005886 3.475906 11 H 2.930685 3.589671 2.305597 3.732564 2.699632 12 C 4.318404 5.010904 4.101684 5.021795 3.301440 13 H 4.931401 5.719693 4.538638 5.541495 4.099031 14 H 5.057756 5.633152 4.972782 5.801786 3.863213 15 H 3.922969 4.741931 3.958393 4.400491 2.721218 16 C 2.511003 2.722613 3.465500 2.780958 1.520296 17 H 3.451309 3.753959 4.295985 3.726649 2.153288 18 H 2.829132 2.603348 3.796570 3.250932 2.154399 19 H 2.695412 2.954081 3.727016 2.520975 2.159799 20 O 2.313314 3.281008 2.610832 2.498727 1.444692 21 O 3.583708 4.437908 3.877211 3.833378 2.328478 6 7 8 9 10 6 C 0.000000 7 H 1.091745 0.000000 8 H 1.090827 1.749420 0.000000 9 C 1.534938 2.151565 2.167967 0.000000 10 H 2.156944 2.614954 2.354313 1.094711 0.000000 11 H 2.168545 3.043009 2.645173 1.090345 1.749514 12 C 2.522533 2.611879 3.427202 1.504721 2.127107 13 H 3.482106 3.688299 4.338500 2.222309 2.702798 14 H 2.888514 2.559449 3.732641 2.202526 2.504561 15 H 2.574121 2.592117 3.652534 2.230350 3.175784 16 C 2.522983 2.571467 2.922667 3.865350 4.668826 17 H 2.796058 2.440015 3.401615 4.029719 4.834869 18 H 2.728945 2.715103 2.732268 4.234768 4.840163 19 H 3.473963 3.633498 3.847001 4.699252 5.574835 20 O 2.453449 2.947054 3.331454 2.783999 3.864178 21 O 2.799162 2.812101 3.857683 2.983668 4.018892 11 12 13 14 15 11 H 0.000000 12 C 2.138888 0.000000 13 H 2.442370 1.085545 0.000000 14 H 3.082086 1.087670 1.818316 0.000000 15 H 2.651511 1.362612 1.942615 1.900707 0.000000 16 C 4.177881 4.370557 5.266882 4.657811 3.580412 17 H 4.532897 4.188389 5.113491 4.270333 3.290673 18 H 4.620770 4.951209 5.921734 5.139346 4.381547 19 H 4.829063 5.160800 5.953067 5.544616 4.213924 20 O 2.692429 2.950103 3.474179 3.683368 1.993657 21 O 3.261259 2.487409 3.045289 2.936815 1.159702 16 17 18 19 20 16 C 0.000000 17 H 1.088652 0.000000 18 H 1.090874 1.769277 0.000000 19 H 1.089755 1.770884 1.771204 0.000000 20 O 2.429342 2.674372 3.373798 2.705500 0.000000 21 O 2.873260 2.552794 3.838245 3.306441 1.384104 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645838 -1.056142 -0.887630 2 1 0 2.233727 -1.758538 -0.297697 3 1 0 0.968513 -1.620797 -1.527733 4 1 0 2.322918 -0.486711 -1.523191 5 6 0 0.882326 -0.119985 0.038490 6 6 0 -0.211291 -0.873392 0.819497 7 1 0 -0.455599 -0.319805 1.728212 8 1 0 0.213545 -1.825492 1.140313 9 6 0 -1.501443 -1.111449 0.022708 10 1 0 -2.032738 -1.967979 0.449877 11 1 0 -1.264549 -1.378952 -1.007426 12 6 0 -2.412688 0.085731 0.046768 13 1 0 -3.125433 0.184383 -0.766048 14 1 0 -2.825723 0.338111 1.020797 15 1 0 -1.537044 1.112520 -0.142080 16 6 0 1.824095 0.608365 0.983941 17 1 0 1.284163 1.379568 1.530643 18 1 0 2.249884 -0.092855 1.702968 19 1 0 2.637723 1.075897 0.429876 20 8 0 0.288504 0.817108 -0.886911 21 8 0 -0.542305 1.703128 -0.223233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8292405 1.7048472 1.4208970 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 428.4914245642 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 428.4772528832 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000468 0.000264 -0.000247 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -386.777267197 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006045 0.000009077 -0.000010571 2 1 0.000000112 -0.000007533 0.000004420 3 1 -0.000004649 -0.000003319 -0.000005199 4 1 0.000007306 -0.000002011 -0.000000570 5 6 -0.000008153 -0.000010513 0.000021182 6 6 0.000007448 -0.000003488 -0.000007493 7 1 -0.000003633 0.000013115 -0.000000781 8 1 -0.000002934 -0.000002311 0.000015846 9 6 0.000005906 0.000016516 0.000007899 10 1 0.000000102 -0.000010442 -0.000003659 11 1 0.000002516 0.000005603 -0.000006136 12 6 0.000023363 0.000041863 -0.000017759 13 1 -0.000004922 0.000001308 -0.000003413 14 1 0.000012150 0.000017510 0.000004813 15 1 -0.000085071 -0.000098517 0.000012158 16 6 0.000000506 0.000005072 -0.000008930 17 1 -0.000000397 0.000005787 -0.000000003 18 1 0.000004021 -0.000001849 0.000003925 19 1 0.000004963 0.000002698 -0.000003818 20 8 -0.000054440 0.000046651 0.000036340 21 8 0.000101850 -0.000025218 -0.000038252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101850 RMS 0.000025686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166772 RMS 0.000042353 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.25501 0.00170 0.00244 0.00291 0.00433 Eigenvalues --- 0.01410 0.02862 0.03579 0.03702 0.03834 Eigenvalues --- 0.04184 0.04324 0.04399 0.04468 0.04558 Eigenvalues --- 0.04729 0.05327 0.06875 0.07001 0.07677 Eigenvalues --- 0.08121 0.08312 0.10905 0.11840 0.11948 Eigenvalues --- 0.12301 0.12460 0.13435 0.14119 0.14551 Eigenvalues --- 0.14807 0.15121 0.17862 0.20131 0.22269 Eigenvalues --- 0.23422 0.24484 0.25933 0.26080 0.27323 Eigenvalues --- 0.30040 0.31177 0.31545 0.32271 0.32789 Eigenvalues --- 0.32890 0.33061 0.33138 0.33242 0.33273 Eigenvalues --- 0.33691 0.33736 0.33770 0.34260 0.53803 Eigenvalues --- 0.71526 1.14296 Eigenvectors required to have negative eigenvalues: R16 R20 A21 A15 D44 1 0.90715 -0.15062 -0.11322 -0.10156 0.09923 D29 A11 D41 D30 D28 1 -0.09346 -0.08737 -0.08047 -0.07787 -0.07586 RFO step: Lambda0=2.299102401D-07 Lambda=-3.33625820D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082141 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 0.00001 0.00000 0.00003 0.00003 2.05887 R2 2.05914 0.00001 0.00000 0.00002 0.00002 2.05916 R3 2.05853 0.00001 0.00000 0.00002 0.00002 2.05855 R4 2.87651 0.00001 0.00000 0.00002 0.00002 2.87653 R5 2.91140 -0.00007 0.00000 -0.00003 -0.00003 2.91137 R6 2.87294 0.00001 0.00000 0.00002 0.00002 2.87296 R7 2.73007 -0.00004 0.00000 0.00002 0.00002 2.73009 R8 2.06310 0.00001 0.00000 0.00003 0.00003 2.06313 R9 2.06136 0.00001 0.00000 0.00001 0.00001 2.06138 R10 2.90061 -0.00003 0.00000 0.00003 0.00003 2.90065 R11 2.06870 0.00001 0.00000 0.00005 0.00005 2.06876 R12 2.06045 0.00001 0.00000 0.00004 0.00004 2.06049 R13 2.84351 0.00003 0.00000 -0.00011 -0.00011 2.84340 R14 2.05138 0.00001 0.00000 -0.00001 -0.00001 2.05138 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.19152 0.00012 0.00000 -0.00089 -0.00089 2.19063 R17 2.05725 0.00000 0.00000 0.00002 0.00002 2.05728 R18 2.06145 0.00001 0.00000 0.00003 0.00003 2.06148 R19 2.05934 0.00001 0.00000 0.00002 0.00002 2.05936 R20 2.61558 -0.00010 0.00000 -0.00008 -0.00008 2.61550 A1 1.89591 0.00000 0.00000 -0.00001 -0.00001 1.89590 A2 1.89393 0.00000 0.00000 -0.00002 -0.00002 1.89391 A3 1.91528 0.00000 0.00000 0.00004 0.00004 1.91532 A4 1.89073 0.00000 0.00000 -0.00001 -0.00001 1.89072 A5 1.94370 0.00000 0.00000 -0.00003 -0.00003 1.94366 A6 1.92331 0.00000 0.00000 0.00003 0.00003 1.92334 A7 1.94306 0.00006 0.00000 0.00014 0.00014 1.94320 A8 1.94152 -0.00003 0.00000 0.00004 0.00004 1.94156 A9 1.78787 0.00001 0.00000 -0.00011 -0.00011 1.78776 A10 1.93772 0.00001 0.00000 0.00014 0.00014 1.93786 A11 1.92852 -0.00010 0.00000 -0.00018 -0.00018 1.92834 A12 1.92007 0.00005 0.00000 -0.00006 -0.00006 1.92002 A13 1.91010 0.00003 0.00000 -0.00013 -0.00013 1.90996 A14 1.87493 0.00007 0.00000 0.00027 0.00027 1.87520 A15 1.99252 -0.00017 0.00000 -0.00020 -0.00020 1.99232 A16 1.85974 -0.00003 0.00000 -0.00005 -0.00005 1.85968 A17 1.89930 0.00003 0.00000 -0.00005 -0.00005 1.89925 A18 1.92267 0.00007 0.00000 0.00018 0.00018 1.92285 A19 1.90363 0.00002 0.00000 0.00020 0.00020 1.90383 A20 1.92396 0.00003 0.00000 -0.00002 -0.00002 1.92394 A21 1.95770 -0.00009 0.00000 -0.00008 -0.00008 1.95762 A22 1.85683 -0.00001 0.00000 -0.00009 -0.00009 1.85674 A23 1.89902 0.00005 0.00000 0.00017 0.00017 1.89919 A24 1.91971 0.00001 0.00000 -0.00017 -0.00017 1.91953 A25 2.04648 0.00000 0.00000 0.00031 0.00031 2.04679 A26 2.01407 0.00001 0.00000 0.00028 0.00028 2.01435 A27 1.98244 0.00000 0.00000 0.00034 0.00034 1.98278 A28 1.92245 0.00000 0.00000 0.00001 0.00001 1.92246 A29 1.92169 0.00000 0.00000 0.00007 0.00007 1.92176 A30 1.93035 0.00000 0.00000 -0.00003 -0.00003 1.93031 A31 1.89436 0.00000 0.00000 0.00000 0.00000 1.89436 A32 1.89832 0.00000 0.00000 -0.00004 -0.00004 1.89828 A33 1.89598 0.00000 0.00000 -0.00001 -0.00001 1.89597 A34 1.93350 -0.00012 0.00000 -0.00004 -0.00004 1.93346 A35 1.79509 -0.00007 0.00000 -0.00010 -0.00010 1.79499 D1 -1.18545 -0.00004 0.00000 0.00136 0.00136 -1.18409 D2 0.98575 0.00000 0.00000 0.00167 0.00167 0.98742 D3 3.03647 0.00005 0.00000 0.00156 0.00156 3.03803 D4 0.91445 -0.00004 0.00000 0.00135 0.00135 0.91580 D5 3.08565 0.00000 0.00000 0.00167 0.00167 3.08731 D6 -1.14682 0.00005 0.00000 0.00156 0.00156 -1.14526 D7 3.01319 -0.00004 0.00000 0.00134 0.00134 3.01452 D8 -1.09880 0.00000 0.00000 0.00165 0.00165 -1.09715 D9 0.95192 0.00005 0.00000 0.00154 0.00154 0.95346 D10 2.74274 0.00002 0.00000 0.00055 0.00055 2.74329 D11 0.73025 -0.00001 0.00000 0.00053 0.00053 0.73078 D12 -1.40711 -0.00004 0.00000 0.00023 0.00023 -1.40687 D13 0.56941 0.00001 0.00000 0.00029 0.00029 0.56970 D14 -1.44308 -0.00001 0.00000 0.00027 0.00027 -1.44281 D15 2.70275 -0.00004 0.00000 -0.00003 -0.00003 2.70272 D16 -1.56597 0.00001 0.00000 0.00038 0.00038 -1.56559 D17 2.70472 -0.00002 0.00000 0.00037 0.00037 2.70509 D18 0.56736 -0.00005 0.00000 0.00007 0.00007 0.56743 D19 2.99150 -0.00001 0.00000 0.00014 0.00014 2.99164 D20 -1.20311 -0.00001 0.00000 0.00019 0.00019 -1.20292 D21 0.89249 -0.00001 0.00000 0.00020 0.00020 0.89269 D22 -1.11748 0.00005 0.00000 0.00045 0.00045 -1.11703 D23 0.97109 0.00005 0.00000 0.00051 0.00051 0.97160 D24 3.06669 0.00005 0.00000 0.00052 0.00052 3.06721 D25 1.02280 -0.00004 0.00000 0.00028 0.00028 1.02308 D26 3.11137 -0.00004 0.00000 0.00034 0.00034 3.11171 D27 -1.07621 -0.00004 0.00000 0.00035 0.00035 -1.07586 D28 3.06177 -0.00006 0.00000 -0.00010 -0.00010 3.06167 D29 0.99023 -0.00009 0.00000 -0.00012 -0.00012 0.99011 D30 -1.15547 -0.00007 0.00000 -0.00014 -0.00014 -1.15560 D31 2.73263 0.00004 0.00000 -0.00128 -0.00128 2.73136 D32 0.70000 0.00002 0.00000 -0.00127 -0.00127 0.69873 D33 -1.44556 0.00006 0.00000 -0.00098 -0.00098 -1.44654 D34 -1.41132 -0.00002 0.00000 -0.00163 -0.00163 -1.41295 D35 2.83923 -0.00003 0.00000 -0.00163 -0.00163 2.83761 D36 0.69368 0.00000 0.00000 -0.00133 -0.00133 0.69234 D37 0.62158 0.00001 0.00000 -0.00162 -0.00162 0.61995 D38 -1.41106 0.00000 0.00000 -0.00162 -0.00162 -1.41268 D39 2.72657 0.00003 0.00000 -0.00132 -0.00132 2.72524 D40 2.72744 -0.00001 0.00000 0.00123 0.00123 2.72867 D41 -1.14768 0.00000 0.00000 0.00257 0.00257 -1.14511 D42 -1.44809 0.00000 0.00000 0.00155 0.00155 -1.44655 D43 0.95997 0.00001 0.00000 0.00289 0.00289 0.96286 D44 0.57948 0.00001 0.00000 0.00144 0.00144 0.58092 D45 2.98755 0.00002 0.00000 0.00278 0.00278 2.99033 D46 -1.45920 0.00005 0.00000 -0.00017 -0.00017 -1.45937 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-5.185707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647020 -1.058404 -0.886078 2 1 0 2.232135 -1.763079 -0.296075 3 1 0 0.970205 -1.620529 -1.528964 4 1 0 2.326758 -0.489031 -1.518868 5 6 0 0.882942 -0.122609 0.039963 6 6 0 -0.212813 -0.875663 0.818277 7 1 0 -0.458274 -0.322468 1.726938 8 1 0 0.210316 -1.828471 1.139269 9 6 0 -1.501699 -1.111432 0.018729 10 1 0 -2.034280 -1.968646 0.442986 11 1 0 -1.263109 -1.376824 -1.011580 12 6 0 -2.412159 0.086254 0.043517 13 1 0 -3.124324 0.186621 -0.769593 14 1 0 -2.824901 0.338750 1.017641 15 1 0 -1.534618 1.112379 -0.143504 16 6 0 1.823898 0.603916 0.987641 17 1 0 1.283759 1.374883 1.534495 18 1 0 2.248219 -0.098440 1.706453 19 1 0 2.638628 1.071545 0.435259 20 8 0 0.291478 0.816036 -0.885391 21 8 0 -0.539633 1.701991 -0.222091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089509 0.000000 3 H 1.089663 1.769972 0.000000 4 H 1.089335 1.768438 1.766529 0.000000 5 C 1.522195 2.150438 2.170924 2.156112 0.000000 6 C 2.529269 2.829675 2.732013 3.472916 1.540630 7 H 3.435363 3.661454 3.785024 4.280116 2.164414 8 H 2.599837 2.480371 2.782110 3.652275 2.137958 9 C 3.276571 3.803323 2.960547 4.172369 2.581614 10 H 4.018324 4.334832 3.610638 5.005675 3.475697 11 H 2.930186 3.588575 2.305378 3.732648 2.698950 12 C 4.318717 5.010471 4.101974 5.022880 3.301716 13 H 4.932482 5.719895 4.539559 5.543664 4.099900 14 H 5.057100 5.631799 4.972605 5.801611 3.862229 15 H 3.922567 4.741304 3.957577 4.400722 2.720928 16 C 2.511059 2.723463 3.465580 2.780285 1.520306 17 H 3.451379 3.754625 4.295997 3.726264 2.153314 18 H 2.829168 2.604113 3.797104 3.249834 2.154473 19 H 2.695534 2.955534 3.726805 2.520173 2.159791 20 O 2.313227 3.281048 2.609924 2.499371 1.444702 21 O 3.583589 4.437892 3.876425 3.833850 2.328424 6 7 8 9 10 6 C 0.000000 7 H 1.091760 0.000000 8 H 1.090834 1.749404 0.000000 9 C 1.534956 2.151552 2.168121 0.000000 10 H 2.157127 2.615765 2.354288 1.094739 0.000000 11 H 2.168562 3.042845 2.645962 1.090364 1.749492 12 C 2.522431 2.611250 3.426984 1.504660 2.127200 13 H 3.482337 3.687771 4.338683 2.222455 2.702540 14 H 2.887481 2.557584 3.731512 2.202661 2.505870 15 H 2.573810 2.591497 3.652246 2.229963 3.175901 16 C 2.523099 2.571586 2.922866 3.865333 4.669075 17 H 2.796006 2.439819 3.401465 4.029650 4.835283 18 H 2.729398 2.715827 2.732720 4.235145 4.840849 19 H 3.474052 3.633526 3.847392 4.699063 5.574845 20 O 2.453291 2.946622 3.331554 2.783532 3.863702 21 O 2.798835 2.811364 3.857446 2.983104 4.018691 11 12 13 14 15 11 H 0.000000 12 C 2.138724 0.000000 13 H 2.442752 1.085541 0.000000 14 H 3.082227 1.087671 1.818516 0.000000 15 H 2.650170 1.363080 1.943239 1.900419 0.000000 16 C 4.177299 4.370757 5.267533 4.656452 3.580174 17 H 4.532209 4.188483 5.113900 4.268700 3.290568 18 H 4.620757 4.951625 5.922523 5.138302 4.381584 19 H 4.828189 5.160883 5.953686 5.543132 4.213385 20 O 2.690966 2.950442 3.475237 3.682547 1.993199 21 O 3.259726 2.487470 3.045772 2.935611 1.159229 16 17 18 19 20 16 C 0.000000 17 H 1.088664 0.000000 18 H 1.090891 1.769303 0.000000 19 H 1.089765 1.770876 1.771219 0.000000 20 O 2.429311 2.674467 3.373833 2.705275 0.000000 21 O 2.873239 2.552911 3.838353 3.306194 1.384063 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645940 -1.056373 -0.887271 2 1 0 2.232692 -1.759618 -0.297187 3 1 0 0.968679 -1.620094 -1.528286 4 1 0 2.324107 -0.487222 -1.521942 5 6 0 0.882380 -0.120025 0.038639 6 6 0 -0.211390 -0.873066 0.819752 7 1 0 -0.455976 -0.318822 1.728009 8 1 0 0.213203 -1.824990 1.141434 9 6 0 -1.501295 -1.111269 0.022574 10 1 0 -2.032346 -1.968411 0.448892 11 1 0 -1.264061 -1.377892 -1.007731 12 6 0 -2.412919 0.085536 0.047089 13 1 0 -3.126464 0.184028 -0.765040 14 1 0 -2.824381 0.339008 1.021501 15 1 0 -1.536706 1.112273 -0.142778 16 6 0 1.824096 0.608796 0.983795 17 1 0 1.284044 1.380000 1.530400 18 1 0 2.250255 -0.092106 1.702938 19 1 0 2.637485 1.076454 0.429464 20 8 0 0.288516 0.816704 -0.887119 21 8 0 -0.542441 1.702771 -0.223774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8296649 1.7047652 1.4209595 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 428.5004342927 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 428.4862623852 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts02-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 0.000008 -0.000012 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -386.777267225 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002247 -0.000008053 0.000008298 2 1 -0.000001520 0.000001711 0.000000179 3 1 -0.000000122 -0.000002006 0.000004978 4 1 -0.000004106 -0.000003596 0.000000587 5 6 -0.000002926 0.000009294 -0.000023546 6 6 0.000000693 0.000003729 0.000012194 7 1 0.000000037 0.000000308 -0.000002482 8 1 0.000000687 0.000003827 -0.000003596 9 6 -0.000004743 -0.000011817 -0.000002356 10 1 0.000000065 0.000007809 0.000005397 11 1 -0.000001704 -0.000001290 0.000004444 12 6 0.000007186 -0.000002930 0.000002338 13 1 0.000001938 -0.000001390 0.000002363 14 1 -0.000007894 -0.000008935 -0.000003181 15 1 0.000018033 0.000028423 -0.000001068 16 6 0.000001605 -0.000005297 0.000003334 17 1 0.000001386 -0.000001325 -0.000003586 18 1 -0.000002381 0.000002274 -0.000002331 19 1 -0.000001241 -0.000003331 -0.000000766 20 8 0.000021008 -0.000014872 -0.000005893 21 8 -0.000028250 0.000007468 0.000004692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028423 RMS 0.000008315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037591 RMS 0.000011535 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.25887 0.00214 0.00280 0.00296 0.00428 Eigenvalues --- 0.01410 0.02874 0.03597 0.03817 0.03850 Eigenvalues --- 0.04183 0.04324 0.04399 0.04468 0.04559 Eigenvalues --- 0.04731 0.05335 0.06876 0.07009 0.07677 Eigenvalues --- 0.08123 0.08308 0.10905 0.11851 0.11948 Eigenvalues --- 0.12302 0.12460 0.13435 0.14118 0.14551 Eigenvalues --- 0.14805 0.15122 0.17857 0.20132 0.22264 Eigenvalues --- 0.23416 0.24478 0.25933 0.26065 0.27323 Eigenvalues --- 0.30038 0.31176 0.31541 0.32271 0.32790 Eigenvalues --- 0.32893 0.33061 0.33138 0.33243 0.33276 Eigenvalues --- 0.33692 0.33739 0.33780 0.34264 0.53841 Eigenvalues --- 0.71529 1.14593 Eigenvectors required to have negative eigenvalues: R16 R20 A21 A15 D44 1 0.90599 -0.15032 -0.11286 -0.10154 0.09635 D29 D41 A11 D30 D43 1 -0.09162 -0.08772 -0.08729 -0.07593 -0.07531 RFO step: Lambda0=1.363800523D-08 Lambda=-5.54048010D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040719 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R2 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R3 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05854 R4 2.87653 0.00000 0.00000 -0.00001 -0.00001 2.87652 R5 2.91137 0.00001 0.00000 -0.00001 -0.00001 2.91136 R6 2.87296 0.00000 0.00000 0.00000 0.00000 2.87296 R7 2.73009 0.00001 0.00000 -0.00003 -0.00003 2.73006 R8 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06311 R9 2.06138 0.00000 0.00000 -0.00001 -0.00001 2.06137 R10 2.90065 0.00000 0.00000 0.00000 0.00000 2.90064 R11 2.06876 0.00000 0.00000 -0.00002 -0.00002 2.06873 R12 2.06049 0.00000 0.00000 -0.00002 -0.00002 2.06047 R13 2.84340 -0.00001 0.00000 0.00003 0.00003 2.84343 R14 2.05138 0.00000 0.00000 0.00000 0.00000 2.05137 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.19063 -0.00003 0.00000 0.00019 0.00019 2.19081 R17 2.05728 0.00000 0.00000 -0.00001 -0.00001 2.05727 R18 2.06148 0.00000 0.00000 -0.00001 -0.00001 2.06147 R19 2.05936 0.00000 0.00000 -0.00001 -0.00001 2.05935 R20 2.61550 0.00003 0.00000 0.00003 0.00003 2.61553 A1 1.89590 0.00000 0.00000 0.00001 0.00001 1.89591 A2 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A3 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91531 A4 1.89072 0.00000 0.00000 0.00000 0.00000 1.89071 A5 1.94366 0.00000 0.00000 0.00002 0.00002 1.94368 A6 1.92334 0.00000 0.00000 -0.00001 -0.00001 1.92333 A7 1.94320 -0.00002 0.00000 -0.00003 -0.00003 1.94316 A8 1.94156 0.00001 0.00000 -0.00003 -0.00003 1.94154 A9 1.78776 0.00000 0.00000 0.00007 0.00007 1.78783 A10 1.93786 0.00000 0.00000 -0.00009 -0.00009 1.93778 A11 1.92834 0.00003 0.00000 0.00006 0.00006 1.92840 A12 1.92002 -0.00001 0.00000 0.00003 0.00003 1.92005 A13 1.90996 -0.00001 0.00000 0.00002 0.00002 1.90999 A14 1.87520 -0.00002 0.00000 -0.00008 -0.00008 1.87512 A15 1.99232 0.00003 0.00000 0.00003 0.00003 1.99235 A16 1.85968 0.00001 0.00000 0.00004 0.00004 1.85972 A17 1.89925 0.00000 0.00000 0.00001 0.00001 1.89926 A18 1.92285 -0.00002 0.00000 -0.00003 -0.00003 1.92282 A19 1.90383 0.00000 0.00000 -0.00006 -0.00006 1.90377 A20 1.92394 -0.00001 0.00000 0.00001 0.00001 1.92395 A21 1.95762 0.00002 0.00000 0.00000 0.00000 1.95762 A22 1.85674 0.00000 0.00000 0.00005 0.00005 1.85679 A23 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 A24 1.91953 0.00000 0.00000 0.00004 0.00004 1.91958 A25 2.04679 0.00000 0.00000 -0.00008 -0.00008 2.04672 A26 2.01435 -0.00001 0.00000 -0.00008 -0.00008 2.01427 A27 1.98278 0.00000 0.00000 -0.00010 -0.00010 1.98267 A28 1.92246 0.00000 0.00000 -0.00001 -0.00001 1.92245 A29 1.92176 0.00000 0.00000 -0.00002 -0.00002 1.92174 A30 1.93031 0.00000 0.00000 0.00002 0.00002 1.93033 A31 1.89436 0.00000 0.00000 0.00000 0.00000 1.89436 A32 1.89828 0.00000 0.00000 0.00002 0.00002 1.89829 A33 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A34 1.93346 0.00004 0.00000 0.00001 0.00001 1.93348 A35 1.79499 0.00003 0.00000 0.00002 0.00002 1.79501 D1 -1.18409 0.00001 0.00000 -0.00036 -0.00036 -1.18445 D2 0.98742 0.00000 0.00000 -0.00052 -0.00052 0.98690 D3 3.03803 -0.00001 0.00000 -0.00046 -0.00046 3.03758 D4 0.91580 0.00001 0.00000 -0.00035 -0.00035 0.91545 D5 3.08731 0.00000 0.00000 -0.00051 -0.00051 3.08680 D6 -1.14526 -0.00001 0.00000 -0.00045 -0.00045 -1.14570 D7 3.01452 0.00001 0.00000 -0.00035 -0.00035 3.01417 D8 -1.09715 0.00000 0.00000 -0.00051 -0.00051 -1.09766 D9 0.95346 -0.00001 0.00000 -0.00044 -0.00044 0.95302 D10 2.74329 0.00000 0.00000 0.00021 0.00021 2.74350 D11 0.73078 0.00000 0.00000 0.00019 0.00019 0.73097 D12 -1.40687 0.00001 0.00000 0.00026 0.00026 -1.40661 D13 0.56970 0.00000 0.00000 0.00033 0.00033 0.57003 D14 -1.44281 0.00000 0.00000 0.00031 0.00031 -1.44250 D15 2.70272 0.00002 0.00000 0.00039 0.00039 2.70310 D16 -1.56559 0.00000 0.00000 0.00031 0.00031 -1.56528 D17 2.70509 0.00001 0.00000 0.00029 0.00029 2.70538 D18 0.56743 0.00002 0.00000 0.00036 0.00036 0.56779 D19 2.99164 0.00001 0.00000 -0.00013 -0.00013 2.99151 D20 -1.20292 0.00001 0.00000 -0.00016 -0.00016 -1.20308 D21 0.89269 0.00001 0.00000 -0.00015 -0.00015 0.89253 D22 -1.11703 -0.00001 0.00000 -0.00026 -0.00026 -1.11729 D23 0.97160 -0.00001 0.00000 -0.00029 -0.00029 0.97131 D24 3.06721 -0.00002 0.00000 -0.00028 -0.00028 3.06693 D25 1.02308 0.00001 0.00000 -0.00022 -0.00022 1.02286 D26 3.11171 0.00001 0.00000 -0.00025 -0.00025 3.11146 D27 -1.07586 0.00001 0.00000 -0.00024 -0.00024 -1.07611 D28 3.06167 0.00002 0.00000 -0.00020 -0.00020 3.06147 D29 0.99011 0.00003 0.00000 -0.00023 -0.00023 0.98988 D30 -1.15560 0.00002 0.00000 -0.00018 -0.00018 -1.15578 D31 2.73136 -0.00001 0.00000 0.00033 0.00033 2.73169 D32 0.69873 -0.00001 0.00000 0.00030 0.00030 0.69902 D33 -1.44654 -0.00001 0.00000 0.00023 0.00023 -1.44630 D34 -1.41295 0.00000 0.00000 0.00039 0.00039 -1.41256 D35 2.83761 0.00001 0.00000 0.00036 0.00036 2.83796 D36 0.69234 0.00000 0.00000 0.00029 0.00029 0.69264 D37 0.61995 0.00000 0.00000 0.00043 0.00043 0.62038 D38 -1.41268 0.00000 0.00000 0.00040 0.00040 -1.41228 D39 2.72524 0.00000 0.00000 0.00033 0.00033 2.72558 D40 2.72867 0.00000 0.00000 -0.00076 -0.00076 2.72791 D41 -1.14511 -0.00001 0.00000 -0.00114 -0.00114 -1.14625 D42 -1.44655 0.00000 0.00000 -0.00086 -0.00086 -1.44740 D43 0.96286 -0.00001 0.00000 -0.00124 -0.00124 0.96162 D44 0.58092 0.00000 0.00000 -0.00080 -0.00080 0.58012 D45 2.99033 -0.00001 0.00000 -0.00119 -0.00119 2.98914 D46 -1.45937 -0.00001 0.00000 0.00009 0.00009 -1.45928 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-2.088340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5222 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5406 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5203 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4447 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.535 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5047 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0855 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R16 R(15,21) 1.1592 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0887 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0909 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0898 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6273 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.513 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7398 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3301 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3636 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1992 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3371 -DE/DX = 0.0 ! ! A8 A(1,5,16) 111.2433 -DE/DX = 0.0 ! ! A9 A(1,5,20) 102.4309 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.0314 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.486 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.0089 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.4328 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4408 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.1513 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.552 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8187 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1712 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0812 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.2337 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.1632 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3833 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.8156 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9812 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.2726 -DE/DX = 0.0 ! ! A26 A(9,12,14) 115.4139 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.6048 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.149 -DE/DX = 0.0 ! ! A29 A(5,16,18) 110.1087 -DE/DX = 0.0 ! ! A30 A(5,16,19) 110.5988 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.5389 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.7633 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.631 -DE/DX = 0.0 ! ! A34 A(5,20,21) 110.7794 -DE/DX = 0.0 ! ! A35 A(15,21,20) 102.8453 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.8434 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 56.5751 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 174.0665 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.4716 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) 176.8901 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -65.6185 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 172.7193 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -62.8622 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 54.6292 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 157.1791 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 41.8708 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -80.6079 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 32.6413 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -82.667 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 154.8543 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -89.7016 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 154.9901 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 32.5115 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 171.4081 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -68.9223 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 51.1473 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -64.0011 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 55.6685 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 175.7382 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 58.6183 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 178.2878 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -61.6425 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) 175.4209 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 56.7291 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -66.2113 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 156.4952 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 40.034 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -82.8805 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -80.9559 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 162.5829 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 39.6684 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 35.5207 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -80.9405 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 156.145 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 156.3412 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -65.6098 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) -82.8809 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) 55.168 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) 33.2842 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 171.3332 -DE/DX = 0.0 ! ! D46 D(5,20,21,15) -83.6158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647020 -1.058404 -0.886078 2 1 0 2.232135 -1.763079 -0.296075 3 1 0 0.970205 -1.620529 -1.528964 4 1 0 2.326758 -0.489031 -1.518868 5 6 0 0.882942 -0.122609 0.039963 6 6 0 -0.212813 -0.875663 0.818277 7 1 0 -0.458274 -0.322468 1.726938 8 1 0 0.210316 -1.828471 1.139269 9 6 0 -1.501699 -1.111432 0.018729 10 1 0 -2.034280 -1.968646 0.442986 11 1 0 -1.263109 -1.376824 -1.011580 12 6 0 -2.412159 0.086254 0.043517 13 1 0 -3.124324 0.186621 -0.769593 14 1 0 -2.824901 0.338750 1.017641 15 1 0 -1.534618 1.112379 -0.143504 16 6 0 1.823898 0.603916 0.987641 17 1 0 1.283759 1.374883 1.534495 18 1 0 2.248219 -0.098440 1.706453 19 1 0 2.638628 1.071545 0.435259 20 8 0 0.291478 0.816036 -0.885391 21 8 0 -0.539633 1.701991 -0.222091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089509 0.000000 3 H 1.089663 1.769972 0.000000 4 H 1.089335 1.768438 1.766529 0.000000 5 C 1.522195 2.150438 2.170924 2.156112 0.000000 6 C 2.529269 2.829675 2.732013 3.472916 1.540630 7 H 3.435363 3.661454 3.785024 4.280116 2.164414 8 H 2.599837 2.480371 2.782110 3.652275 2.137958 9 C 3.276571 3.803323 2.960547 4.172369 2.581614 10 H 4.018324 4.334832 3.610638 5.005675 3.475697 11 H 2.930186 3.588575 2.305378 3.732648 2.698950 12 C 4.318717 5.010471 4.101974 5.022880 3.301716 13 H 4.932482 5.719895 4.539559 5.543664 4.099900 14 H 5.057100 5.631799 4.972605 5.801611 3.862229 15 H 3.922567 4.741304 3.957577 4.400722 2.720928 16 C 2.511059 2.723463 3.465580 2.780285 1.520306 17 H 3.451379 3.754625 4.295997 3.726264 2.153314 18 H 2.829168 2.604113 3.797104 3.249834 2.154473 19 H 2.695534 2.955534 3.726805 2.520173 2.159791 20 O 2.313227 3.281048 2.609924 2.499371 1.444702 21 O 3.583589 4.437892 3.876425 3.833850 2.328424 6 7 8 9 10 6 C 0.000000 7 H 1.091760 0.000000 8 H 1.090834 1.749404 0.000000 9 C 1.534956 2.151552 2.168121 0.000000 10 H 2.157127 2.615765 2.354288 1.094739 0.000000 11 H 2.168562 3.042845 2.645962 1.090364 1.749492 12 C 2.522431 2.611250 3.426984 1.504660 2.127200 13 H 3.482337 3.687771 4.338683 2.222455 2.702540 14 H 2.887481 2.557584 3.731512 2.202661 2.505870 15 H 2.573810 2.591497 3.652246 2.229963 3.175901 16 C 2.523099 2.571586 2.922866 3.865333 4.669075 17 H 2.796006 2.439819 3.401465 4.029650 4.835283 18 H 2.729398 2.715827 2.732720 4.235145 4.840849 19 H 3.474052 3.633526 3.847392 4.699063 5.574845 20 O 2.453291 2.946622 3.331554 2.783532 3.863702 21 O 2.798835 2.811364 3.857446 2.983104 4.018691 11 12 13 14 15 11 H 0.000000 12 C 2.138724 0.000000 13 H 2.442752 1.085541 0.000000 14 H 3.082227 1.087671 1.818516 0.000000 15 H 2.650170 1.363080 1.943239 1.900419 0.000000 16 C 4.177299 4.370757 5.267533 4.656452 3.580174 17 H 4.532209 4.188483 5.113900 4.268700 3.290568 18 H 4.620757 4.951625 5.922523 5.138302 4.381584 19 H 4.828189 5.160883 5.953686 5.543132 4.213385 20 O 2.690966 2.950442 3.475237 3.682547 1.993199 21 O 3.259726 2.487470 3.045772 2.935611 1.159229 16 17 18 19 20 16 C 0.000000 17 H 1.088664 0.000000 18 H 1.090891 1.769303 0.000000 19 H 1.089765 1.770876 1.771219 0.000000 20 O 2.429311 2.674467 3.373833 2.705275 0.000000 21 O 2.873239 2.552911 3.838353 3.306194 1.384063 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645940 -1.056373 -0.887271 2 1 0 2.232692 -1.759618 -0.297187 3 1 0 0.968679 -1.620094 -1.528286 4 1 0 2.324107 -0.487222 -1.521942 5 6 0 0.882380 -0.120025 0.038639 6 6 0 -0.211390 -0.873066 0.819752 7 1 0 -0.455976 -0.318822 1.728009 8 1 0 0.213203 -1.824990 1.141434 9 6 0 -1.501295 -1.111269 0.022574 10 1 0 -2.032346 -1.968411 0.448892 11 1 0 -1.264061 -1.377892 -1.007731 12 6 0 -2.412919 0.085536 0.047089 13 1 0 -3.126464 0.184028 -0.765040 14 1 0 -2.824381 0.339008 1.021501 15 1 0 -1.536706 1.112273 -0.142778 16 6 0 1.824096 0.608796 0.983795 17 1 0 1.284044 1.380000 1.530400 18 1 0 2.250255 -0.092106 1.702938 19 1 0 2.637485 1.076454 0.429464 20 8 0 0.288516 0.816704 -0.887119 21 8 0 -0.542441 1.702771 -0.223774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8296649 1.7047652 1.4209595 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30908 -19.30397 -10.34834 -10.30407 -10.29623 Alpha occ. eigenvalues -- -10.28956 -10.27874 -10.27127 -1.23810 -0.99608 Alpha occ. eigenvalues -- -0.91497 -0.85954 -0.79578 -0.78936 -0.71176 Alpha occ. eigenvalues -- -0.65578 -0.60420 -0.58807 -0.56782 -0.54286 Alpha occ. eigenvalues -- -0.52284 -0.51074 -0.50604 -0.47755 -0.47293 Alpha occ. eigenvalues -- -0.46654 -0.44766 -0.44287 -0.43318 -0.41213 Alpha occ. eigenvalues -- -0.37292 -0.35824 -0.31071 Alpha virt. eigenvalues -- 0.02804 0.03567 0.03726 0.04030 0.05274 Alpha virt. eigenvalues -- 0.05462 0.05584 0.06265 0.06562 0.07544 Alpha virt. eigenvalues -- 0.07838 0.08051 0.08756 0.10633 0.10999 Alpha virt. eigenvalues -- 0.11191 0.11513 0.11704 0.12482 0.12962 Alpha virt. eigenvalues -- 0.13476 0.13497 0.13965 0.14322 0.14541 Alpha virt. eigenvalues -- 0.15120 0.15353 0.16105 0.16200 0.16713 Alpha virt. eigenvalues -- 0.17276 0.17655 0.17766 0.18486 0.19126 Alpha virt. eigenvalues -- 0.19486 0.20528 0.21701 0.22299 0.22794 Alpha virt. eigenvalues -- 0.23393 0.23680 0.24036 0.24820 0.25208 Alpha virt. eigenvalues -- 0.25437 0.26296 0.26427 0.27182 0.27889 Alpha virt. eigenvalues -- 0.27992 0.28445 0.28945 0.29470 0.30312 Alpha virt. eigenvalues -- 0.30783 0.31646 0.31981 0.32505 0.32839 Alpha virt. eigenvalues -- 0.33191 0.33367 0.34092 0.34698 0.35509 Alpha virt. eigenvalues -- 0.35618 0.36525 0.36774 0.37183 0.37687 Alpha virt. eigenvalues -- 0.37979 0.38330 0.38740 0.39426 0.39640 Alpha virt. eigenvalues -- 0.40122 0.40205 0.41237 0.41701 0.41941 Alpha virt. eigenvalues -- 0.42009 0.42418 0.43023 0.43260 0.43725 Alpha virt. eigenvalues -- 0.44053 0.44853 0.45050 0.45648 0.45969 Alpha virt. eigenvalues -- 0.46443 0.46767 0.46849 0.47734 0.48179 Alpha virt. eigenvalues -- 0.48442 0.49315 0.49713 0.51243 0.51878 Alpha virt. eigenvalues -- 0.52277 0.52759 0.53234 0.53762 0.54222 Alpha virt. eigenvalues -- 0.54898 0.55101 0.55805 0.56010 0.56490 Alpha virt. eigenvalues -- 0.57016 0.57239 0.57446 0.58002 0.58936 Alpha virt. eigenvalues -- 0.59031 0.59916 0.60435 0.60847 0.61826 Alpha virt. eigenvalues -- 0.62190 0.62877 0.63857 0.63985 0.65095 Alpha virt. eigenvalues -- 0.65492 0.65987 0.66465 0.67198 0.67942 Alpha virt. eigenvalues -- 0.69146 0.69576 0.70361 0.71127 0.71448 Alpha virt. eigenvalues -- 0.72386 0.73217 0.74237 0.75443 0.76021 Alpha virt. eigenvalues -- 0.76251 0.77251 0.78088 0.78464 0.79217 Alpha virt. eigenvalues -- 0.79718 0.80616 0.80850 0.81271 0.81608 Alpha virt. eigenvalues -- 0.82362 0.82556 0.83857 0.84482 0.85174 Alpha virt. eigenvalues -- 0.85442 0.86638 0.86837 0.86992 0.88190 Alpha virt. eigenvalues -- 0.89147 0.89936 0.90467 0.91055 0.91325 Alpha virt. eigenvalues -- 0.92118 0.92271 0.93161 0.93840 0.95214 Alpha virt. eigenvalues -- 0.96156 0.96341 0.97102 0.97260 0.97369 Alpha virt. eigenvalues -- 0.98113 0.98797 0.99108 0.99473 1.00123 Alpha virt. eigenvalues -- 1.01184 1.01973 1.02435 1.03362 1.04252 Alpha virt. eigenvalues -- 1.04595 1.05921 1.06083 1.06214 1.07038 Alpha virt. eigenvalues -- 1.08647 1.09062 1.09261 1.09827 1.10544 Alpha virt. eigenvalues -- 1.11338 1.11741 1.12827 1.13900 1.13933 Alpha virt. eigenvalues -- 1.14352 1.15524 1.15793 1.16752 1.17298 Alpha virt. eigenvalues -- 1.17719 1.18977 1.19815 1.20152 1.21154 Alpha virt. eigenvalues -- 1.21352 1.21974 1.22664 1.23457 1.24433 Alpha virt. eigenvalues -- 1.25429 1.26329 1.26690 1.28361 1.29081 Alpha virt. eigenvalues -- 1.29472 1.30010 1.30867 1.31644 1.32402 Alpha virt. eigenvalues -- 1.32916 1.34122 1.34745 1.35490 1.35968 Alpha virt. eigenvalues -- 1.37087 1.37706 1.38341 1.38773 1.39926 Alpha virt. eigenvalues -- 1.41515 1.42805 1.43190 1.43921 1.44661 Alpha virt. eigenvalues -- 1.45296 1.46164 1.46611 1.47264 1.48613 Alpha virt. eigenvalues -- 1.49259 1.50524 1.50922 1.51428 1.52119 Alpha virt. eigenvalues -- 1.52555 1.53567 1.53805 1.55098 1.55668 Alpha virt. eigenvalues -- 1.56446 1.56790 1.57960 1.58496 1.58992 Alpha virt. eigenvalues -- 1.59895 1.60979 1.61413 1.61459 1.62765 Alpha virt. eigenvalues -- 1.63604 1.64188 1.64664 1.64955 1.65472 Alpha virt. eigenvalues -- 1.66143 1.66884 1.67641 1.68253 1.68710 Alpha virt. eigenvalues -- 1.68724 1.69557 1.70266 1.71741 1.72106 Alpha virt. eigenvalues -- 1.72370 1.72762 1.73704 1.74909 1.75400 Alpha virt. eigenvalues -- 1.76601 1.77494 1.78519 1.79584 1.80044 Alpha virt. eigenvalues -- 1.81145 1.82002 1.82553 1.83147 1.83499 Alpha virt. eigenvalues -- 1.84733 1.85909 1.86619 1.87779 1.88161 Alpha virt. eigenvalues -- 1.89388 1.90169 1.91196 1.92044 1.93644 Alpha virt. eigenvalues -- 1.94966 1.95139 1.96230 1.96854 1.97254 Alpha virt. eigenvalues -- 1.97584 1.99243 2.00531 2.01309 2.02426 Alpha virt. eigenvalues -- 2.03063 2.04337 2.05156 2.06608 2.07449 Alpha virt. eigenvalues -- 2.07713 2.09176 2.09839 2.11381 2.12394 Alpha virt. eigenvalues -- 2.13005 2.14398 2.15012 2.15276 2.17086 Alpha virt. eigenvalues -- 2.17850 2.18948 2.19584 2.20084 2.21367 Alpha virt. eigenvalues -- 2.22431 2.23287 2.24240 2.24987 2.25466 Alpha virt. eigenvalues -- 2.26937 2.27951 2.29658 2.30358 2.31733 Alpha virt. eigenvalues -- 2.33909 2.35441 2.36941 2.37547 2.39028 Alpha virt. eigenvalues -- 2.40836 2.41648 2.43131 2.43996 2.44885 Alpha virt. eigenvalues -- 2.47683 2.48513 2.48939 2.51313 2.52122 Alpha virt. eigenvalues -- 2.54040 2.57318 2.57919 2.60612 2.62195 Alpha virt. eigenvalues -- 2.66383 2.68092 2.71323 2.72566 2.75816 Alpha virt. eigenvalues -- 2.77474 2.80511 2.82779 2.85549 2.87458 Alpha virt. eigenvalues -- 2.89310 2.94236 2.95476 2.97496 3.00305 Alpha virt. eigenvalues -- 3.03015 3.04685 3.07506 3.08768 3.11604 Alpha virt. eigenvalues -- 3.14130 3.18389 3.20002 3.20738 3.22279 Alpha virt. eigenvalues -- 3.22572 3.26154 3.28561 3.29153 3.30156 Alpha virt. eigenvalues -- 3.31633 3.32155 3.34261 3.36328 3.37288 Alpha virt. eigenvalues -- 3.38813 3.40271 3.40482 3.40604 3.42929 Alpha virt. eigenvalues -- 3.43681 3.45359 3.47929 3.48404 3.49466 Alpha virt. eigenvalues -- 3.50119 3.51275 3.52463 3.53747 3.55242 Alpha virt. eigenvalues -- 3.55608 3.56628 3.57006 3.57890 3.58806 Alpha virt. eigenvalues -- 3.59568 3.61482 3.62247 3.63274 3.63778 Alpha virt. eigenvalues -- 3.65374 3.66777 3.68116 3.68921 3.69924 Alpha virt. eigenvalues -- 3.70162 3.71483 3.72641 3.73729 3.75364 Alpha virt. eigenvalues -- 3.75602 3.77418 3.78453 3.79799 3.80142 Alpha virt. eigenvalues -- 3.80887 3.82050 3.83193 3.84571 3.85166 Alpha virt. eigenvalues -- 3.86510 3.87312 3.88638 3.90142 3.91544 Alpha virt. eigenvalues -- 3.92092 3.93608 3.94571 3.97167 3.97900 Alpha virt. eigenvalues -- 3.98553 4.00535 4.00847 4.01317 4.04233 Alpha virt. eigenvalues -- 4.04873 4.05583 4.07012 4.07902 4.08449 Alpha virt. eigenvalues -- 4.10225 4.10457 4.11314 4.12909 4.14554 Alpha virt. eigenvalues -- 4.15482 4.15916 4.17241 4.18669 4.19990 Alpha virt. eigenvalues -- 4.20346 4.22462 4.23989 4.25846 4.26759 Alpha virt. eigenvalues -- 4.28301 4.28593 4.31938 4.32839 4.35131 Alpha virt. eigenvalues -- 4.36966 4.37436 4.38566 4.40913 4.42666 Alpha virt. eigenvalues -- 4.44284 4.44960 4.46026 4.50473 4.50909 Alpha virt. eigenvalues -- 4.52503 4.53666 4.54390 4.54824 4.56559 Alpha virt. eigenvalues -- 4.59083 4.61148 4.62295 4.62901 4.63404 Alpha virt. eigenvalues -- 4.65462 4.67205 4.68192 4.68324 4.69649 Alpha virt. eigenvalues -- 4.70287 4.72156 4.73642 4.75365 4.76595 Alpha virt. eigenvalues -- 4.76704 4.80021 4.81307 4.82558 4.83178 Alpha virt. eigenvalues -- 4.84969 4.85981 4.87296 4.89580 4.90944 Alpha virt. eigenvalues -- 4.92979 4.95010 4.96884 4.98612 4.99689 Alpha virt. eigenvalues -- 5.00571 5.03188 5.05015 5.05260 5.07175 Alpha virt. eigenvalues -- 5.09073 5.09281 5.11168 5.12479 5.15036 Alpha virt. eigenvalues -- 5.16515 5.17412 5.18551 5.19739 5.20373 Alpha virt. eigenvalues -- 5.22532 5.24388 5.25972 5.26663 5.27635 Alpha virt. eigenvalues -- 5.29292 5.29953 5.30455 5.33652 5.34915 Alpha virt. eigenvalues -- 5.36281 5.38691 5.41286 5.41814 5.42896 Alpha virt. eigenvalues -- 5.44973 5.46890 5.49686 5.50218 5.52332 Alpha virt. eigenvalues -- 5.53130 5.56664 5.60060 5.61753 5.62860 Alpha virt. eigenvalues -- 5.65665 5.67763 5.70092 5.73412 5.75521 Alpha virt. eigenvalues -- 5.79757 5.81317 5.82694 5.86577 5.90051 Alpha virt. eigenvalues -- 5.90989 5.94813 5.97011 5.97151 5.99018 Alpha virt. eigenvalues -- 6.01154 6.05973 6.06610 6.09194 6.11952 Alpha virt. eigenvalues -- 6.14246 6.21731 6.33099 6.34754 6.40253 Alpha virt. eigenvalues -- 6.43702 6.47955 6.49524 6.53834 6.57589 Alpha virt. eigenvalues -- 6.61288 6.63129 6.66050 6.66779 6.70102 Alpha virt. eigenvalues -- 6.74926 6.77098 6.80123 6.84065 6.88722 Alpha virt. eigenvalues -- 6.94289 7.05306 7.08505 7.10334 7.14455 Alpha virt. eigenvalues -- 7.16535 7.23328 7.30524 7.40626 7.51791 Alpha virt. eigenvalues -- 7.53632 7.73643 7.86078 8.07501 8.17300 Alpha virt. eigenvalues -- 8.53195 14.90916 15.87068 17.20728 17.86088 Alpha virt. eigenvalues -- 18.02014 18.19065 18.55632 19.43147 Beta occ. eigenvalues -- -19.30752 -19.29334 -10.34840 -10.29657 -10.29617 Beta occ. eigenvalues -- -10.28919 -10.27876 -10.27126 -1.22474 -0.98085 Beta occ. eigenvalues -- -0.90686 -0.85275 -0.79463 -0.77855 -0.70139 Beta occ. eigenvalues -- -0.64920 -0.58834 -0.58092 -0.56448 -0.53490 Beta occ. eigenvalues -- -0.51710 -0.50280 -0.49268 -0.47315 -0.46647 Beta occ. eigenvalues -- -0.46174 -0.44365 -0.43748 -0.42681 -0.41007 Beta occ. eigenvalues -- -0.35667 -0.34194 Beta virt. eigenvalues -- -0.04105 0.02977 0.03692 0.03784 0.04180 Beta virt. eigenvalues -- 0.05363 0.05560 0.05684 0.06430 0.06642 Beta virt. eigenvalues -- 0.07636 0.07913 0.08196 0.08825 0.10779 Beta virt. eigenvalues -- 0.11104 0.11283 0.11592 0.11929 0.12577 Beta virt. eigenvalues -- 0.13036 0.13549 0.13652 0.14115 0.14432 Beta virt. eigenvalues -- 0.14675 0.15387 0.15552 0.16285 0.16536 Beta virt. eigenvalues -- 0.16807 0.17476 0.17753 0.17902 0.18590 Beta virt. eigenvalues -- 0.19288 0.19595 0.20687 0.21827 0.22554 Beta virt. eigenvalues -- 0.22963 0.23526 0.23754 0.24159 0.25016 Beta virt. eigenvalues -- 0.25276 0.25629 0.26496 0.26566 0.27384 Beta virt. eigenvalues -- 0.28049 0.28286 0.28518 0.29169 0.29569 Beta virt. eigenvalues -- 0.30516 0.30871 0.31862 0.32152 0.32635 Beta virt. eigenvalues -- 0.32898 0.33253 0.33515 0.34185 0.34788 Beta virt. eigenvalues -- 0.35605 0.35757 0.36700 0.36901 0.37278 Beta virt. eigenvalues -- 0.37777 0.38102 0.38676 0.38943 0.39665 Beta virt. eigenvalues -- 0.39980 0.40271 0.40332 0.41320 0.41806 Beta virt. eigenvalues -- 0.42031 0.42269 0.42481 0.43314 0.43386 Beta virt. eigenvalues -- 0.43917 0.44151 0.45122 0.45232 0.45787 Beta virt. eigenvalues -- 0.46015 0.46485 0.46835 0.46883 0.48138 Beta virt. eigenvalues -- 0.48467 0.48583 0.49539 0.49905 0.51359 Beta virt. eigenvalues -- 0.51973 0.52314 0.52847 0.53361 0.53853 Beta virt. eigenvalues -- 0.54351 0.54948 0.55154 0.55864 0.56095 Beta virt. eigenvalues -- 0.56607 0.57070 0.57341 0.57483 0.58244 Beta virt. eigenvalues -- 0.59054 0.59070 0.60014 0.60602 0.60894 Beta virt. eigenvalues -- 0.61882 0.62506 0.62941 0.64004 0.64178 Beta virt. eigenvalues -- 0.65138 0.65591 0.66040 0.66528 0.67317 Beta virt. eigenvalues -- 0.68083 0.69219 0.69652 0.70507 0.71141 Beta virt. eigenvalues -- 0.71522 0.72461 0.73281 0.74275 0.75602 Beta virt. eigenvalues -- 0.76299 0.76404 0.77331 0.78273 0.78653 Beta virt. eigenvalues -- 0.79302 0.79810 0.80712 0.80939 0.81380 Beta virt. eigenvalues -- 0.81904 0.82447 0.82725 0.83910 0.84546 Beta virt. eigenvalues -- 0.85289 0.85580 0.86688 0.86904 0.87043 Beta virt. eigenvalues -- 0.88240 0.89227 0.90016 0.90563 0.91128 Beta virt. eigenvalues -- 0.91430 0.92188 0.92383 0.93297 0.93905 Beta virt. eigenvalues -- 0.95266 0.96200 0.96427 0.97266 0.97348 Beta virt. eigenvalues -- 0.97566 0.98197 0.99005 0.99211 0.99631 Beta virt. eigenvalues -- 1.00208 1.01268 1.02239 1.02565 1.03441 Beta virt. eigenvalues -- 1.04348 1.04707 1.06042 1.06131 1.06298 Beta virt. eigenvalues -- 1.07063 1.08739 1.09086 1.09350 1.09983 Beta virt. eigenvalues -- 1.10735 1.11400 1.11781 1.12910 1.14003 Beta virt. eigenvalues -- 1.14041 1.14400 1.15550 1.15861 1.16793 Beta virt. eigenvalues -- 1.17376 1.17821 1.19081 1.19867 1.20212 Beta virt. eigenvalues -- 1.21248 1.21435 1.22040 1.22820 1.23524 Beta virt. eigenvalues -- 1.24533 1.25477 1.26376 1.26757 1.28521 Beta virt. eigenvalues -- 1.29128 1.29591 1.30092 1.30883 1.31681 Beta virt. eigenvalues -- 1.32466 1.33009 1.34154 1.34805 1.35541 Beta virt. eigenvalues -- 1.36023 1.37283 1.37805 1.38386 1.38823 Beta virt. eigenvalues -- 1.39964 1.41613 1.42896 1.43325 1.43974 Beta virt. eigenvalues -- 1.44694 1.45334 1.46319 1.46705 1.47333 Beta virt. eigenvalues -- 1.48885 1.49324 1.50679 1.51145 1.51595 Beta virt. eigenvalues -- 1.52178 1.52611 1.53642 1.53876 1.55281 Beta virt. eigenvalues -- 1.55890 1.56538 1.56876 1.58018 1.58819 Beta virt. eigenvalues -- 1.59176 1.60194 1.61143 1.61500 1.61675 Beta virt. eigenvalues -- 1.62809 1.63692 1.64310 1.64743 1.65063 Beta virt. eigenvalues -- 1.65538 1.66258 1.66989 1.67789 1.68437 Beta virt. eigenvalues -- 1.68769 1.68951 1.69682 1.70417 1.71984 Beta virt. eigenvalues -- 1.72189 1.72523 1.72924 1.73812 1.75101 Beta virt. eigenvalues -- 1.75581 1.76992 1.77588 1.78666 1.79674 Beta virt. eigenvalues -- 1.80178 1.81222 1.82308 1.82784 1.83284 Beta virt. eigenvalues -- 1.83607 1.84834 1.86199 1.86737 1.87941 Beta virt. eigenvalues -- 1.88325 1.89510 1.90304 1.91384 1.92220 Beta virt. eigenvalues -- 1.93899 1.95162 1.95304 1.96387 1.97027 Beta virt. eigenvalues -- 1.97426 1.97685 1.99336 2.00726 2.01447 Beta virt. eigenvalues -- 2.02602 2.03278 2.04468 2.05261 2.06727 Beta virt. eigenvalues -- 2.07734 2.07865 2.09331 2.10130 2.11555 Beta virt. eigenvalues -- 2.12794 2.13096 2.14624 2.15137 2.15490 Beta virt. eigenvalues -- 2.17187 2.17956 2.19237 2.19790 2.20371 Beta virt. eigenvalues -- 2.21646 2.22662 2.23504 2.24358 2.25247 Beta virt. eigenvalues -- 2.25571 2.27448 2.28049 2.29871 2.30550 Beta virt. eigenvalues -- 2.31997 2.34056 2.35597 2.37005 2.37731 Beta virt. eigenvalues -- 2.39215 2.41052 2.41969 2.43232 2.44205 Beta virt. eigenvalues -- 2.45105 2.47894 2.48769 2.49241 2.51545 Beta virt. eigenvalues -- 2.52567 2.54183 2.57843 2.58100 2.60822 Beta virt. eigenvalues -- 2.62392 2.66696 2.68476 2.71665 2.72936 Beta virt. eigenvalues -- 2.76074 2.77730 2.80843 2.83077 2.85874 Beta virt. eigenvalues -- 2.87665 2.89804 2.94627 2.95750 2.97875 Beta virt. eigenvalues -- 3.01094 3.03332 3.05078 3.07683 3.09031 Beta virt. eigenvalues -- 3.11799 3.14358 3.18750 3.20327 3.20882 Beta virt. eigenvalues -- 3.22561 3.22904 3.26460 3.29139 3.29404 Beta virt. eigenvalues -- 3.30522 3.31900 3.32601 3.34559 3.36508 Beta virt. eigenvalues -- 3.37619 3.39218 3.40448 3.40793 3.41065 Beta virt. eigenvalues -- 3.43320 3.44084 3.45769 3.48138 3.48759 Beta virt. eigenvalues -- 3.49849 3.50321 3.51851 3.52669 3.53960 Beta virt. eigenvalues -- 3.55531 3.56046 3.56781 3.57299 3.58328 Beta virt. eigenvalues -- 3.59425 3.59860 3.62079 3.62577 3.63545 Beta virt. eigenvalues -- 3.64008 3.65678 3.66930 3.68347 3.69198 Beta virt. eigenvalues -- 3.70086 3.70342 3.71763 3.72900 3.73915 Beta virt. eigenvalues -- 3.75523 3.75832 3.77839 3.78857 3.80231 Beta virt. eigenvalues -- 3.80560 3.81076 3.82498 3.83344 3.84988 Beta virt. eigenvalues -- 3.85281 3.86792 3.87442 3.89148 3.90528 Beta virt. eigenvalues -- 3.91757 3.92438 3.93829 3.94635 3.97296 Beta virt. eigenvalues -- 3.98109 3.98752 4.00763 4.01054 4.01976 Beta virt. eigenvalues -- 4.04476 4.05248 4.05760 4.07125 4.08065 Beta virt. eigenvalues -- 4.08638 4.10416 4.10594 4.11836 4.13280 Beta virt. eigenvalues -- 4.14957 4.15804 4.16132 4.18149 4.18946 Beta virt. eigenvalues -- 4.20291 4.20622 4.22817 4.24295 4.26083 Beta virt. eigenvalues -- 4.27074 4.28480 4.28773 4.32128 4.33033 Beta virt. eigenvalues -- 4.35290 4.37181 4.37650 4.38745 4.41094 Beta virt. eigenvalues -- 4.42791 4.44544 4.45212 4.46202 4.50604 Beta virt. eigenvalues -- 4.51180 4.52651 4.53841 4.54504 4.54999 Beta virt. eigenvalues -- 4.56780 4.59216 4.61197 4.62611 4.63028 Beta virt. eigenvalues -- 4.63488 4.65523 4.67252 4.68337 4.68544 Beta virt. eigenvalues -- 4.69784 4.70380 4.72400 4.73860 4.75522 Beta virt. eigenvalues -- 4.76781 4.76958 4.80125 4.81441 4.82836 Beta virt. eigenvalues -- 4.83477 4.85300 4.86246 4.87511 4.89734 Beta virt. eigenvalues -- 4.91219 4.93071 4.95218 4.97056 4.98775 Beta virt. eigenvalues -- 4.99875 5.00717 5.03310 5.05116 5.05521 Beta virt. eigenvalues -- 5.07413 5.09337 5.09457 5.11259 5.12656 Beta virt. eigenvalues -- 5.15276 5.16716 5.17614 5.18621 5.20249 Beta virt. eigenvalues -- 5.20840 5.22610 5.24640 5.26076 5.26947 Beta virt. eigenvalues -- 5.27822 5.29441 5.29993 5.30736 5.33941 Beta virt. eigenvalues -- 5.35328 5.36512 5.38902 5.41364 5.41962 Beta virt. eigenvalues -- 5.42978 5.45218 5.47037 5.49820 5.50514 Beta virt. eigenvalues -- 5.52439 5.53458 5.56824 5.60140 5.62035 Beta virt. eigenvalues -- 5.63388 5.65978 5.68194 5.70200 5.73911 Beta virt. eigenvalues -- 5.75853 5.80504 5.82207 5.82845 5.86779 Beta virt. eigenvalues -- 5.90487 5.91127 5.94898 5.97196 5.97316 Beta virt. eigenvalues -- 5.99119 6.01514 6.06118 6.06721 6.09324 Beta virt. eigenvalues -- 6.12211 6.14488 6.22331 6.33460 6.35078 Beta virt. eigenvalues -- 6.40924 6.44734 6.48414 6.50060 6.54745 Beta virt. eigenvalues -- 6.57768 6.61499 6.63381 6.66231 6.67516 Beta virt. eigenvalues -- 6.70754 6.76100 6.77486 6.81092 6.84295 Beta virt. eigenvalues -- 6.89181 6.96330 7.05825 7.09416 7.11751 Beta virt. eigenvalues -- 7.15936 7.18171 7.24513 7.32357 7.41977 Beta virt. eigenvalues -- 7.53032 7.54970 7.75837 7.86854 8.09388 Beta virt. eigenvalues -- 8.19178 8.53732 14.92231 15.87325 17.21402 Beta virt. eigenvalues -- 17.86380 18.02265 18.19089 18.55658 19.43177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.864246 0.459852 0.447599 0.463020 -0.665562 -0.109089 2 H 0.459852 0.372900 -0.025948 0.005176 -0.023427 -0.022453 3 H 0.447599 -0.025948 0.443032 0.012124 -0.139895 -0.032159 4 H 0.463020 0.005176 0.012124 0.373696 -0.097162 0.024914 5 C -0.665562 -0.023427 -0.139895 -0.097162 6.378666 -0.282241 6 C -0.109089 -0.022453 -0.032159 0.024914 -0.282241 6.335237 7 H 0.066919 0.000997 0.007648 0.006161 -0.026549 0.273990 8 H -0.064723 -0.011398 -0.010185 0.000136 -0.087194 0.478817 9 C -0.040321 0.002737 -0.005490 -0.005093 0.080080 -0.066683 10 H -0.001580 -0.000793 0.002357 -0.000055 0.010735 -0.060144 11 H -0.024537 0.004249 -0.020775 -0.004748 -0.022830 -0.001134 12 C -0.021113 -0.000506 0.001465 0.000339 0.014576 0.119254 13 H -0.001988 -0.000096 0.001096 -0.000190 0.000193 0.021614 14 H -0.003046 0.000058 -0.000366 -0.000144 0.002964 0.022834 15 H 0.009388 -0.000850 0.000706 0.001080 -0.015236 -0.008609 16 C -0.122848 -0.018356 0.026975 -0.057598 -0.778669 0.092864 17 H 0.024433 0.004201 0.001933 -0.005611 -0.056402 -0.069827 18 H -0.023620 -0.002475 -0.000334 -0.003781 0.014158 -0.007569 19 H -0.030363 -0.007686 0.002922 -0.009631 -0.071976 0.016364 20 O 0.085374 -0.005369 0.029840 0.025310 -0.499490 0.092410 21 O 0.001943 0.000149 0.000260 -0.006873 -0.063849 -0.080311 7 8 9 10 11 12 1 C 0.066919 -0.064723 -0.040321 -0.001580 -0.024537 -0.021113 2 H 0.000997 -0.011398 0.002737 -0.000793 0.004249 -0.000506 3 H 0.007648 -0.010185 -0.005490 0.002357 -0.020775 0.001465 4 H 0.006161 0.000136 -0.005093 -0.000055 -0.004748 0.000339 5 C -0.026549 -0.087194 0.080080 0.010735 -0.022830 0.014576 6 C 0.273990 0.478817 -0.066683 -0.060144 -0.001134 0.119254 7 H 0.523704 -0.076725 0.005174 0.015770 -0.042951 -0.023028 8 H -0.076725 0.524523 -0.080109 -0.029977 0.021639 0.005752 9 C 0.005174 -0.080109 5.742942 0.437891 0.440298 0.029964 10 H 0.015770 -0.029977 0.437891 0.484643 -0.048034 -0.052051 11 H -0.042951 0.021639 0.440298 -0.048034 0.509643 -0.035438 12 C -0.023028 0.005752 0.029964 -0.052051 -0.035438 5.916741 13 H 0.012988 -0.002637 -0.066517 -0.001149 -0.029021 0.445014 14 H -0.025501 0.001464 -0.045410 -0.008945 0.010000 0.489241 15 H -0.008110 0.012742 0.030850 -0.001160 0.014172 0.037591 16 C -0.090059 0.025692 -0.031097 0.001838 -0.009384 0.019486 17 H -0.012872 -0.009511 0.004257 0.000502 0.000315 -0.002870 18 H -0.007340 -0.001898 0.007502 0.000197 0.001502 -0.000959 19 H -0.002277 0.004495 -0.001572 0.000087 -0.001218 0.001729 20 O -0.004284 0.013790 -0.007234 0.005719 0.019675 0.055576 21 O 0.024990 0.007279 0.053498 -0.003892 0.023297 -0.264679 13 14 15 16 17 18 1 C -0.001988 -0.003046 0.009388 -0.122848 0.024433 -0.023620 2 H -0.000096 0.000058 -0.000850 -0.018356 0.004201 -0.002475 3 H 0.001096 -0.000366 0.000706 0.026975 0.001933 -0.000334 4 H -0.000190 -0.000144 0.001080 -0.057598 -0.005611 -0.003781 5 C 0.000193 0.002964 -0.015236 -0.778669 -0.056402 0.014158 6 C 0.021614 0.022834 -0.008609 0.092864 -0.069827 -0.007569 7 H 0.012988 -0.025501 -0.008110 -0.090059 -0.012872 -0.007340 8 H -0.002637 0.001464 0.012742 0.025692 -0.009511 -0.001898 9 C -0.066517 -0.045410 0.030850 -0.031097 0.004257 0.007502 10 H -0.001149 -0.008945 -0.001160 0.001838 0.000502 0.000197 11 H -0.029021 0.010000 0.014172 -0.009384 0.000315 0.001502 12 C 0.445014 0.489241 0.037591 0.019486 -0.002870 -0.000959 13 H 0.443266 -0.000389 -0.067340 0.003709 -0.000299 0.000089 14 H -0.000389 0.397217 -0.019191 0.002901 0.000523 -0.000128 15 H -0.067340 -0.019191 0.444103 -0.011608 -0.002433 -0.001407 16 C 0.003709 0.002901 -0.011608 7.149056 0.420677 0.411570 17 H -0.000299 0.000523 -0.002433 0.420677 0.371130 0.003210 18 H 0.000089 -0.000128 -0.001407 0.411570 0.003210 0.356114 19 H 0.000273 0.000098 0.001413 0.495043 -0.004092 0.006474 20 O 0.003601 0.006448 0.028361 0.042177 0.007363 -0.010090 21 O -0.052883 -0.024442 0.107150 0.008680 -0.007750 -0.001564 19 20 21 1 C -0.030363 0.085374 0.001943 2 H -0.007686 -0.005369 0.000149 3 H 0.002922 0.029840 0.000260 4 H -0.009631 0.025310 -0.006873 5 C -0.071976 -0.499490 -0.063849 6 C 0.016364 0.092410 -0.080311 7 H -0.002277 -0.004284 0.024990 8 H 0.004495 0.013790 0.007279 9 C -0.001572 -0.007234 0.053498 10 H 0.000087 0.005719 -0.003892 11 H -0.001218 0.019675 0.023297 12 C 0.001729 0.055576 -0.264679 13 H 0.000273 0.003601 -0.052883 14 H 0.000098 0.006448 -0.024442 15 H 0.001413 0.028361 0.107150 16 C 0.495043 0.042177 0.008680 17 H -0.004092 0.007363 -0.007750 18 H 0.006474 -0.010090 -0.001564 19 H 0.374822 -0.003442 0.002631 20 O -0.003442 9.021709 -0.327673 21 O 0.002631 -0.327673 9.158627 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020345 0.000515 0.000825 -0.000805 -0.039366 -0.001403 2 H 0.000515 -0.000397 0.000919 0.000667 0.002296 0.000063 3 H 0.000825 0.000919 -0.001039 -0.000886 -0.004045 0.000486 4 H -0.000805 0.000667 -0.000886 -0.000695 0.001954 0.000184 5 C -0.039366 0.002296 -0.004045 0.001954 0.112080 0.006203 6 C -0.001403 0.000063 0.000486 0.000184 0.006203 0.047308 7 H -0.001355 0.000617 -0.000382 0.000041 0.009040 0.001544 8 H 0.007507 -0.001603 0.000774 -0.000086 -0.029375 -0.015601 9 C 0.005094 -0.000622 0.000899 0.000121 -0.019780 -0.004568 10 H -0.003933 0.000121 -0.000208 -0.000096 0.013563 -0.015705 11 H 0.005615 -0.000994 0.001646 0.000027 -0.024580 0.009300 12 C -0.012075 0.000291 -0.001460 -0.000072 0.040953 0.026887 13 H -0.001713 0.000031 -0.000161 -0.000020 0.009067 -0.000478 14 H -0.000768 0.000048 -0.000062 -0.000007 0.003421 0.000732 15 H 0.002925 -0.000278 0.000407 -0.000266 -0.022048 0.000394 16 C -0.003382 -0.000611 -0.000043 0.000081 -0.001691 0.002568 17 H 0.000899 0.000137 -0.000064 0.000031 -0.003705 -0.000057 18 H 0.000367 -0.000541 0.000221 0.000056 -0.005831 -0.001253 19 H 0.001364 0.000094 -0.000029 -0.000259 -0.006094 -0.000795 20 O 0.003363 -0.000654 0.000129 -0.000588 0.002516 -0.003705 21 O 0.014052 -0.000338 0.001578 0.000072 -0.025951 -0.016715 7 8 9 10 11 12 1 C -0.001355 0.007507 0.005094 -0.003933 0.005615 -0.012075 2 H 0.000617 -0.001603 -0.000622 0.000121 -0.000994 0.000291 3 H -0.000382 0.000774 0.000899 -0.000208 0.001646 -0.001460 4 H 0.000041 -0.000086 0.000121 -0.000096 0.000027 -0.000072 5 C 0.009040 -0.029375 -0.019780 0.013563 -0.024580 0.040953 6 C 0.001544 -0.015601 -0.004568 -0.015705 0.009300 0.026887 7 H 0.021854 -0.022516 0.001170 0.007376 -0.005763 0.009342 8 H -0.022516 0.047222 -0.000820 -0.017450 0.013977 -0.007598 9 C 0.001170 -0.000820 -0.013134 0.027376 -0.003736 -0.080538 10 H 0.007376 -0.017450 0.027376 0.069355 -0.021600 -0.016589 11 H -0.005763 0.013977 -0.003736 -0.021600 0.026177 -0.012253 12 C 0.009342 -0.007598 -0.080538 -0.016589 -0.012253 0.889531 13 H 0.002448 -0.002309 -0.000536 0.006603 -0.007637 0.033660 14 H 0.001769 -0.001776 -0.002332 0.000107 -0.001201 0.020872 15 H -0.009346 0.008094 0.011791 -0.008404 0.010588 -0.058357 16 C -0.003630 0.003223 0.002264 0.000110 0.000828 -0.004007 17 H -0.001135 0.000942 0.000956 0.000092 0.000024 -0.000711 18 H -0.001105 0.002218 0.000207 -0.000104 0.000107 -0.000287 19 H -0.000451 0.000644 0.001038 0.000051 0.000157 -0.000751 20 O 0.004340 -0.003719 -0.010798 0.004570 -0.008899 0.048139 21 O -0.009641 0.009622 0.037045 -0.007160 0.015248 -0.181949 13 14 15 16 17 18 1 C -0.001713 -0.000768 0.002925 -0.003382 0.000899 0.000367 2 H 0.000031 0.000048 -0.000278 -0.000611 0.000137 -0.000541 3 H -0.000161 -0.000062 0.000407 -0.000043 -0.000064 0.000221 4 H -0.000020 -0.000007 -0.000266 0.000081 0.000031 0.000056 5 C 0.009067 0.003421 -0.022048 -0.001691 -0.003705 -0.005831 6 C -0.000478 0.000732 0.000394 0.002568 -0.000057 -0.001253 7 H 0.002448 0.001769 -0.009346 -0.003630 -0.001135 -0.001105 8 H -0.002309 -0.001776 0.008094 0.003223 0.000942 0.002218 9 C -0.000536 -0.002332 0.011791 0.002264 0.000956 0.000207 10 H 0.006603 0.000107 -0.008404 0.000110 0.000092 -0.000104 11 H -0.007637 -0.001201 0.010588 0.000828 0.000024 0.000107 12 C 0.033660 0.020872 -0.058357 -0.004007 -0.000711 -0.000287 13 H -0.017266 0.001053 -0.010147 -0.000111 0.000061 -0.000049 14 H 0.001053 -0.023478 0.001258 -0.000220 -0.000116 -0.000082 15 H -0.010147 0.001258 -0.093231 0.002634 0.000734 0.000589 16 C -0.000111 -0.000220 0.002634 0.001092 -0.001394 0.003593 17 H 0.000061 -0.000116 0.000734 -0.001394 0.000915 0.000888 18 H -0.000049 -0.000082 0.000589 0.003593 0.000888 -0.000607 19 H -0.000015 -0.000071 0.000206 -0.000004 0.000698 0.000823 20 O 0.006426 0.001646 -0.018153 -0.007478 -0.000202 0.000796 21 O -0.022624 -0.007390 0.028604 0.003041 -0.000584 0.000113 19 20 21 1 C 0.001364 0.003363 0.014052 2 H 0.000094 -0.000654 -0.000338 3 H -0.000029 0.000129 0.001578 4 H -0.000259 -0.000588 0.000072 5 C -0.006094 0.002516 -0.025951 6 C -0.000795 -0.003705 -0.016715 7 H -0.000451 0.004340 -0.009641 8 H 0.000644 -0.003719 0.009622 9 C 0.001038 -0.010798 0.037045 10 H 0.000051 0.004570 -0.007160 11 H 0.000157 -0.008899 0.015248 12 C -0.000751 0.048139 -0.181949 13 H -0.000015 0.006426 -0.022624 14 H -0.000071 0.001646 -0.007390 15 H 0.000206 -0.018153 0.028604 16 C -0.000004 -0.007478 0.003041 17 H 0.000698 -0.000202 -0.000584 18 H 0.000823 0.000796 0.000113 19 H 0.000953 0.001877 0.000534 20 O 0.001877 0.087429 -0.049176 21 O 0.000534 -0.049176 0.595095 Mulliken charges and spin densities: 1 2 1 C -1.313983 -0.001930 2 H 0.269040 -0.000240 3 H 0.257195 -0.000493 4 H 0.278930 -0.000545 5 C 2.329109 0.018628 6 C -0.738080 0.035389 7 H 0.381355 0.004214 8 H 0.278029 -0.008629 9 C -0.485667 -0.048903 10 H 0.248042 0.038076 11 H 0.195279 -0.002969 12 C -0.736087 0.693029 13 H 0.290665 -0.003716 14 H 0.193815 -0.006598 15 H 0.448387 -0.152006 16 C -1.581049 -0.003138 17 H 0.333125 -0.001593 18 H 0.260347 0.000119 19 H 0.225907 -0.000029 20 O -0.579771 0.057860 21 O -0.554587 0.383476 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.508819 -0.003208 5 C 2.329109 0.018628 6 C -0.078696 0.030974 9 C -0.042346 -0.013797 12 C -0.251607 0.682715 16 C -0.761670 -0.004642 20 O -0.579771 0.057860 21 O -0.106199 0.231470 Electronic spatial extent (au): = 1011.2265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3804 Y= -2.5087 Z= 1.1804 Tot= 2.7985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4207 YY= -54.0803 ZZ= -51.5559 XY= 0.0797 XZ= -0.0342 YZ= 1.4512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2649 YY= -3.3946 ZZ= -0.8703 XY= 0.0797 XZ= -0.0342 YZ= 1.4512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7264 YYY= -0.0102 ZZZ= -2.7915 XYY= 1.1763 XXY= 4.2123 XXZ= -2.6824 XZZ= -1.9647 YZZ= 1.0403 YYZ= 1.5659 XYZ= -0.9680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.7343 YYYY= -379.0464 ZZZZ= -236.5228 XXXY= -5.9562 XXXZ= -1.1722 YYYX= 2.0043 YYYZ= -3.0921 ZZZX= -1.6579 ZZZY= -0.5296 XXYY= -184.5054 XXZZ= -158.6136 YYZZ= -100.5741 XXYZ= -4.8033 YYXZ= -0.4033 ZZXY= -1.9619 N-N= 4.284862623852D+02 E-N=-1.759381620738D+03 KE= 3.844427357635D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00120 -1.34657 -0.48049 -0.44917 2 H(1) -0.00019 -0.84651 -0.30205 -0.28236 3 H(1) -0.00001 -0.02241 -0.00800 -0.00747 4 H(1) 0.00002 0.10053 0.03587 0.03353 5 C(13) -0.00129 -1.44865 -0.51691 -0.48322 6 C(13) 0.02293 25.78107 9.19933 8.59964 7 H(1) -0.00041 -1.82608 -0.65159 -0.60911 8 H(1) -0.00021 -0.95405 -0.34043 -0.31824 9 C(13) -0.01254 -14.10238 -5.03208 -4.70405 10 H(1) 0.01783 79.69418 28.43686 26.58312 11 H(1) 0.00121 5.38707 1.92224 1.79693 12 C(13) 0.08140 91.51062 32.65326 30.52466 13 H(1) -0.00451 -20.17697 -7.19965 -6.73031 14 H(1) -0.00475 -21.24208 -7.57970 -7.08560 15 H(1) -0.02657 -118.75944 -42.37632 -39.61388 16 C(13) -0.00109 -1.22714 -0.43788 -0.40933 17 H(1) 0.00007 0.32726 0.11677 0.10916 18 H(1) -0.00005 -0.24334 -0.08683 -0.08117 19 H(1) 0.00009 0.39348 0.14040 0.13125 20 O(17) 0.01179 -7.14815 -2.55064 -2.38436 21 O(17) 0.03660 -22.18659 -7.91673 -7.40065 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001796 0.000554 -0.002350 2 Atom 0.001328 0.000294 -0.001622 3 Atom 0.000399 0.001238 -0.001637 4 Atom 0.002182 -0.000515 -0.001666 5 Atom 0.005216 -0.000083 -0.005133 6 Atom 0.002974 -0.006653 0.003679 7 Atom -0.001131 -0.002689 0.003820 8 Atom 0.000501 0.001719 -0.002220 9 Atom -0.007137 0.022064 -0.014927 10 Atom -0.002935 0.009631 -0.006696 11 Atom -0.002597 0.006107 -0.003510 12 Atom 0.072441 0.261522 -0.333963 13 Atom 0.006846 -0.019168 0.012322 14 Atom -0.017979 -0.013330 0.031308 15 Atom 0.101862 0.018112 -0.119975 16 Atom 0.002956 -0.002700 -0.000257 17 Atom 0.002652 -0.003928 0.001276 18 Atom 0.001595 -0.000999 -0.000597 19 Atom 0.004285 -0.002237 -0.002048 20 Atom 0.214535 -0.030197 -0.184338 21 Atom 0.633758 0.272908 -0.906666 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002355 -0.000761 -0.000224 2 Atom -0.001850 -0.000123 0.000000 3 Atom -0.002541 -0.001836 0.001595 4 Atom -0.002199 -0.001606 0.000903 5 Atom -0.005293 0.001895 -0.002282 6 Atom -0.005774 0.016764 -0.005717 7 Atom -0.001801 0.006025 -0.004546 8 Atom -0.003292 0.002423 -0.002858 9 Atom 0.004302 -0.001863 -0.009363 10 Atom -0.000505 -0.001402 -0.004229 11 Atom -0.004297 -0.004322 0.007506 12 Atom 0.526237 -0.120873 -0.143404 13 Atom 0.013281 0.039566 -0.018295 14 Atom 0.013148 -0.031922 0.020098 15 Atom 0.169708 -0.028906 -0.021511 16 Atom -0.001976 0.003289 -0.000222 17 Atom -0.000299 0.006196 -0.000624 18 Atom -0.001180 0.002019 -0.000877 19 Atom -0.000432 0.001619 -0.000167 20 Atom 0.257126 -0.023572 -0.066258 21 Atom 1.350659 -0.035737 -0.018363 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -0.359 -0.128 -0.120 0.3050 0.2856 0.9085 1 C(13) Bbb -0.0010 -0.130 -0.047 -0.043 0.5230 0.7471 -0.4104 Bcc 0.0036 0.489 0.175 0.163 0.7959 -0.6003 -0.0785 Baa -0.0016 -0.872 -0.311 -0.291 0.1022 0.0979 0.9899 2 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.5957 0.7910 -0.1397 Bcc 0.0027 1.459 0.520 0.487 0.7967 -0.6039 -0.0226 Baa -0.0027 -1.453 -0.518 -0.485 0.4781 -0.0464 0.8771 3 H(1) Bbb -0.0016 -0.874 -0.312 -0.292 0.6248 0.7198 -0.3026 Bcc 0.0044 2.327 0.830 0.776 -0.6172 0.6927 0.3731 Baa -0.0023 -1.208 -0.431 -0.403 0.2662 -0.1564 0.9511 4 H(1) Bbb -0.0017 -0.932 -0.332 -0.311 0.4903 0.8715 0.0061 Bcc 0.0040 2.140 0.763 0.714 0.8299 -0.4648 -0.3087 Baa -0.0060 -0.807 -0.288 -0.269 0.0201 0.3746 0.9270 5 C(13) Bbb -0.0030 -0.407 -0.145 -0.136 0.5627 0.7621 -0.3202 Bcc 0.0090 1.214 0.433 0.405 0.8264 -0.5280 0.1955 Baa -0.0134 -1.804 -0.644 -0.602 0.7187 0.0262 -0.6949 6 C(13) Bbb -0.0089 -1.197 -0.427 -0.399 0.1693 0.9626 0.2114 Bcc 0.0224 3.002 1.071 1.001 0.6744 -0.2696 0.6874 Baa -0.0059 -3.134 -1.118 -1.045 -0.5670 0.5521 0.6113 7 H(1) Bbb -0.0038 -2.047 -0.731 -0.683 0.6561 0.7514 -0.0701 Bcc 0.0097 5.181 1.849 1.728 0.4981 -0.3613 0.7883 Baa -0.0039 -2.081 -0.743 -0.694 -0.2764 0.3021 0.9123 8 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.7625 0.6467 0.0169 Bcc 0.0061 3.275 1.169 1.092 -0.5849 0.7004 -0.4091 Baa -0.0172 -2.312 -0.825 -0.771 0.0846 0.2222 0.9713 9 C(13) Bbb -0.0077 -1.038 -0.370 -0.346 0.9862 -0.1580 -0.0497 Bcc 0.0250 3.350 1.195 1.117 0.1424 0.9621 -0.2325 Baa -0.0081 -4.347 -1.551 -1.450 0.2735 0.2299 0.9340 10 H(1) Bbb -0.0025 -1.342 -0.479 -0.448 0.9618 -0.0535 -0.2685 Bcc 0.0107 5.690 2.030 1.898 -0.0118 0.9717 -0.2358 Baa -0.0084 -4.468 -1.594 -1.490 0.3988 -0.3259 0.8572 11 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 0.8417 0.5011 -0.2010 Bcc 0.0125 6.668 2.379 2.224 -0.3640 0.8017 0.4742 Baa -0.3681 -49.395 -17.625 -16.476 0.7184 -0.4874 0.4964 12 C(13) Bbb -0.3665 -49.177 -17.547 -16.404 -0.2908 0.4379 0.8507 Bcc 0.7346 98.571 35.173 32.880 0.6320 0.7555 -0.1729 Baa -0.0475 -25.369 -9.052 -8.462 -0.5554 0.6184 0.5560 13 H(1) Bbb -0.0020 -1.064 -0.380 -0.355 0.4973 0.7829 -0.3739 Bcc 0.0495 26.433 9.432 8.817 0.6665 -0.0688 0.7423 Baa -0.0470 -25.067 -8.945 -8.361 0.7215 -0.5404 0.4329 14 H(1) Bbb -0.0026 -1.389 -0.496 -0.463 0.5757 0.8155 0.0586 Bcc 0.0496 26.456 9.440 8.825 -0.3847 0.2070 0.8995 Baa -0.1237 -65.991 -23.547 -22.012 0.1395 -0.0167 0.9901 15 H(1) Bbb -0.1147 -61.210 -21.841 -20.418 -0.6056 0.7897 0.0987 Bcc 0.2384 127.202 45.389 42.430 0.7835 0.6133 -0.1000 Baa -0.0036 -0.487 -0.174 -0.162 0.4299 0.8259 -0.3647 16 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.3301 0.5198 0.7879 Bcc 0.0054 0.726 0.259 0.242 0.8403 -0.2184 0.4961 Baa -0.0044 -2.359 -0.842 -0.787 -0.5595 0.4976 0.6628 17 H(1) Bbb -0.0038 -2.032 -0.725 -0.678 0.3666 0.8658 -0.3405 Bcc 0.0082 4.392 1.567 1.465 0.7433 -0.0525 0.6669 Baa -0.0019 -0.990 -0.353 -0.330 -0.3799 0.3526 0.8552 18 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 0.4495 0.8784 -0.1624 Bcc 0.0033 1.759 0.628 0.587 0.8084 -0.3227 0.4922 Baa -0.0025 -1.311 -0.468 -0.437 -0.2040 0.3039 0.9306 19 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.1325 0.9504 -0.2813 Bcc 0.0047 2.511 0.896 0.837 0.9700 -0.0659 0.2342 Baa -0.2344 16.963 6.053 5.658 -0.3309 0.6412 0.6924 20 O(17) Bbb -0.1479 10.704 3.819 3.570 0.4349 -0.5476 0.7149 Bcc 0.3824 -27.667 -9.872 -9.229 0.8375 0.5377 -0.0977 Baa -0.9180 66.429 23.704 22.158 0.4973 -0.5536 0.6680 21 O(17) Bbb -0.8985 65.015 23.199 21.687 -0.4320 0.5097 0.7440 Bcc 1.8165 -131.444 -46.903 -43.845 0.7524 0.6585 -0.0143 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\28-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M002\\0,2\C,1.6470198142,-1.0584040379,-0.8860782364\H,2.2321351446,- 1.7630794818,-0.2960754738\H,0.9702048522,-1.6205290758,-1.528963836\H ,2.3267575426,-0.4890313136,-1.5188675997\C,0.8829421464,-0.1226093938 ,0.0399628371\C,-0.2128130917,-0.8756629587,0.8182768992\H,-0.45827415 48,-0.3224684236,1.7269376989\H,0.210316111,-1.8284714145,1.1392686616 \C,-1.5016988273,-1.1114316679,0.0187290873\H,-2.0342804668,-1.9686461 153,0.4429861689\H,-1.2631089452,-1.3768239938,-1.0115797777\C,-2.4121 588913,0.0862537943,0.043516655\H,-3.1243236458,0.1866212898,-0.769592 9429\H,-2.8249013412,0.338749646,1.0176408755\H,-1.5346175315,1.112378 9007,-0.1435042699\C,1.823897762,0.603915604,0.9876408771\H,1.28375895 75,1.3748827101,1.5344948817\H,2.24821929,-0.0984397805,1.7064527167\H ,2.638628259,1.0715449398,0.4352594586\O,0.2914784061,0.8160357773,-0. 8853906066\O,-0.5396333899,1.7019909954,-0.2220910747\\Version=EM64L-G 09RevD.01\State=2-A\HF=-386.7772672\S2=0.758658\S2-1=0.\S2A=0.75004\RM SD=4.776e-09\RMSF=8.315e-06\Dipole=-0.1513817,-0.9875264,0.4627437\Qua drupole=3.1710592,-2.5270202,-0.644039,0.0518875,-0.0182261,1.0763857\ PG=C01 [X(C6H13O2)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 7 days 17 hours 36 minutes 14.6 seconds. File lengths (MBytes): RWF= 1023 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 14:43:06 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-16-ts02-avtz.chk" ---- M002 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6470198142,-1.0584040379,-0.8860782364 H,0,2.2321351446,-1.7630794818,-0.2960754738 H,0,0.9702048522,-1.6205290758,-1.528963836 H,0,2.3267575426,-0.4890313136,-1.5188675997 C,0,0.8829421464,-0.1226093938,0.0399628371 C,0,-0.2128130917,-0.8756629587,0.8182768992 H,0,-0.4582741548,-0.3224684236,1.7269376989 H,0,0.210316111,-1.8284714145,1.1392686616 C,0,-1.5016988273,-1.1114316679,0.0187290873 H,0,-2.0342804668,-1.9686461153,0.4429861689 H,0,-1.2631089452,-1.3768239938,-1.0115797777 C,0,-2.4121588913,0.0862537943,0.043516655 H,0,-3.1243236458,0.1866212898,-0.7695929429 H,0,-2.8249013412,0.338749646,1.0176408755 H,0,-1.5346175315,1.1123789007,-0.1435042699 C,0,1.823897762,0.603915604,0.9876408771 H,0,1.2837589575,1.3748827101,1.5344948817 H,0,2.24821929,-0.0984397805,1.7064527167 H,0,2.638628259,1.0715449398,0.4352594586 O,0,0.2914784061,0.8160357773,-0.8853906066 O,0,-0.5396333899,1.7019909954,-0.2220910747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5222 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5406 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5203 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4447 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.535 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0947 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5047 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(15,21) 1.1592 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0909 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.3841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6273 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.513 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7398 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3301 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.3636 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1992 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3371 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 111.2433 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 102.4309 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 111.0314 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 110.486 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 110.0089 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.4328 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4408 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.1513 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.552 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8187 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.1712 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.0812 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.2337 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.1632 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3833 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.8156 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9812 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.2726 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 115.4139 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.6048 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.149 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 110.1087 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 110.5988 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.5389 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.7633 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.631 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 110.7794 calculate D2E/DX2 analytically ! ! A35 A(15,21,20) 102.8453 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.8434 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 56.5751 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 174.0665 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.4716 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) 176.8901 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -65.6185 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 172.7193 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -62.8622 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 54.6292 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 157.1791 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 41.8708 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -80.6079 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 32.6413 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -82.667 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 154.8543 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -89.7016 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 154.9901 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 32.5115 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 171.4081 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -68.9223 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 51.1473 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -64.0011 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 55.6685 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 175.7382 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 58.6183 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 178.2878 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -61.6425 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) 175.4209 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 56.7291 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) -66.2113 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 156.4952 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 40.034 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -82.8805 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -80.9559 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 162.5829 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 39.6684 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 35.5207 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -80.9405 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 156.145 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 156.3412 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -65.6098 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,13) -82.8809 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,14) 55.168 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) 33.2842 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 171.3332 calculate D2E/DX2 analytically ! ! D46 D(5,20,21,15) -83.6158 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647020 -1.058404 -0.886078 2 1 0 2.232135 -1.763079 -0.296075 3 1 0 0.970205 -1.620529 -1.528964 4 1 0 2.326758 -0.489031 -1.518868 5 6 0 0.882942 -0.122609 0.039963 6 6 0 -0.212813 -0.875663 0.818277 7 1 0 -0.458274 -0.322468 1.726938 8 1 0 0.210316 -1.828471 1.139269 9 6 0 -1.501699 -1.111432 0.018729 10 1 0 -2.034280 -1.968646 0.442986 11 1 0 -1.263109 -1.376824 -1.011580 12 6 0 -2.412159 0.086254 0.043517 13 1 0 -3.124324 0.186621 -0.769593 14 1 0 -2.824901 0.338750 1.017641 15 1 0 -1.534618 1.112379 -0.143504 16 6 0 1.823898 0.603916 0.987641 17 1 0 1.283759 1.374883 1.534495 18 1 0 2.248219 -0.098440 1.706453 19 1 0 2.638628 1.071545 0.435259 20 8 0 0.291478 0.816036 -0.885391 21 8 0 -0.539633 1.701991 -0.222091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089509 0.000000 3 H 1.089663 1.769972 0.000000 4 H 1.089335 1.768438 1.766529 0.000000 5 C 1.522195 2.150438 2.170924 2.156112 0.000000 6 C 2.529269 2.829675 2.732013 3.472916 1.540630 7 H 3.435363 3.661454 3.785024 4.280116 2.164414 8 H 2.599837 2.480371 2.782110 3.652275 2.137958 9 C 3.276571 3.803323 2.960547 4.172369 2.581614 10 H 4.018324 4.334832 3.610638 5.005675 3.475697 11 H 2.930186 3.588575 2.305378 3.732648 2.698950 12 C 4.318717 5.010471 4.101974 5.022880 3.301716 13 H 4.932482 5.719895 4.539559 5.543664 4.099900 14 H 5.057100 5.631799 4.972605 5.801611 3.862229 15 H 3.922567 4.741304 3.957577 4.400722 2.720928 16 C 2.511059 2.723463 3.465580 2.780285 1.520306 17 H 3.451379 3.754625 4.295997 3.726264 2.153314 18 H 2.829168 2.604113 3.797104 3.249834 2.154473 19 H 2.695534 2.955534 3.726805 2.520173 2.159791 20 O 2.313227 3.281048 2.609924 2.499371 1.444702 21 O 3.583589 4.437892 3.876425 3.833850 2.328424 6 7 8 9 10 6 C 0.000000 7 H 1.091760 0.000000 8 H 1.090834 1.749404 0.000000 9 C 1.534956 2.151552 2.168121 0.000000 10 H 2.157127 2.615765 2.354288 1.094739 0.000000 11 H 2.168562 3.042845 2.645962 1.090364 1.749492 12 C 2.522431 2.611250 3.426984 1.504660 2.127200 13 H 3.482337 3.687771 4.338683 2.222455 2.702540 14 H 2.887481 2.557584 3.731512 2.202661 2.505870 15 H 2.573810 2.591497 3.652246 2.229963 3.175901 16 C 2.523099 2.571586 2.922866 3.865333 4.669075 17 H 2.796006 2.439819 3.401465 4.029650 4.835283 18 H 2.729398 2.715827 2.732720 4.235145 4.840849 19 H 3.474052 3.633526 3.847392 4.699063 5.574845 20 O 2.453291 2.946622 3.331554 2.783532 3.863702 21 O 2.798835 2.811364 3.857446 2.983104 4.018691 11 12 13 14 15 11 H 0.000000 12 C 2.138724 0.000000 13 H 2.442752 1.085541 0.000000 14 H 3.082227 1.087671 1.818516 0.000000 15 H 2.650170 1.363080 1.943239 1.900419 0.000000 16 C 4.177299 4.370757 5.267533 4.656452 3.580174 17 H 4.532209 4.188483 5.113900 4.268700 3.290568 18 H 4.620757 4.951625 5.922523 5.138302 4.381584 19 H 4.828189 5.160883 5.953686 5.543132 4.213385 20 O 2.690966 2.950442 3.475237 3.682547 1.993199 21 O 3.259726 2.487470 3.045772 2.935611 1.159229 16 17 18 19 20 16 C 0.000000 17 H 1.088664 0.000000 18 H 1.090891 1.769303 0.000000 19 H 1.089765 1.770876 1.771219 0.000000 20 O 2.429311 2.674467 3.373833 2.705275 0.000000 21 O 2.873239 2.552911 3.838353 3.306194 1.384063 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645940 -1.056373 -0.887271 2 1 0 2.232692 -1.759618 -0.297187 3 1 0 0.968679 -1.620094 -1.528286 4 1 0 2.324107 -0.487222 -1.521942 5 6 0 0.882380 -0.120025 0.038639 6 6 0 -0.211390 -0.873066 0.819752 7 1 0 -0.455976 -0.318822 1.728009 8 1 0 0.213203 -1.824990 1.141434 9 6 0 -1.501295 -1.111269 0.022574 10 1 0 -2.032346 -1.968411 0.448892 11 1 0 -1.264061 -1.377892 -1.007731 12 6 0 -2.412919 0.085536 0.047089 13 1 0 -3.126464 0.184028 -0.765040 14 1 0 -2.824381 0.339008 1.021501 15 1 0 -1.536706 1.112273 -0.142778 16 6 0 1.824096 0.608796 0.983795 17 1 0 1.284044 1.380000 1.530400 18 1 0 2.250255 -0.092106 1.702938 19 1 0 2.637485 1.076454 0.429464 20 8 0 0.288516 0.816704 -0.887119 21 8 0 -0.542441 1.702771 -0.223774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8296649 1.7047652 1.4209595 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 428.5004342927 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 428.4862623852 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-16-ts02-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 = 0.7587 S= 0.5043 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) = -386.777267225 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.13037429D+03 **** Warning!!: The largest beta MO coefficient is 0.13584041D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 8.24D+01 3.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 8.44D+00 3.82D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.25D-01 8.10D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 4.85D-03 7.00D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 6.55D-05 6.54D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 6.82D-07 5.98D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 6.06D-09 5.10D-06. 39 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 5.81D-11 5.10D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 5.40D-13 5.95D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 5.82D-15 6.50D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 8.99D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 488 with 66 vectors. Isotropic polarizability for W= 0.000000 90.10 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30908 -19.30397 -10.34834 -10.30407 -10.29623 Alpha occ. eigenvalues -- -10.28956 -10.27874 -10.27127 -1.23810 -0.99608 Alpha occ. eigenvalues -- -0.91497 -0.85954 -0.79578 -0.78936 -0.71176 Alpha occ. eigenvalues -- -0.65578 -0.60420 -0.58807 -0.56782 -0.54286 Alpha occ. eigenvalues -- -0.52284 -0.51074 -0.50604 -0.47755 -0.47293 Alpha occ. eigenvalues -- -0.46654 -0.44766 -0.44287 -0.43318 -0.41213 Alpha occ. eigenvalues -- -0.37292 -0.35824 -0.31071 Alpha virt. eigenvalues -- 0.02804 0.03567 0.03726 0.04030 0.05274 Alpha virt. eigenvalues -- 0.05462 0.05584 0.06265 0.06562 0.07544 Alpha virt. eigenvalues -- 0.07838 0.08051 0.08756 0.10633 0.10999 Alpha virt. eigenvalues -- 0.11191 0.11513 0.11704 0.12482 0.12962 Alpha virt. eigenvalues -- 0.13476 0.13497 0.13965 0.14322 0.14541 Alpha virt. eigenvalues -- 0.15120 0.15353 0.16105 0.16200 0.16713 Alpha virt. eigenvalues -- 0.17276 0.17655 0.17766 0.18486 0.19126 Alpha virt. eigenvalues -- 0.19486 0.20528 0.21701 0.22299 0.22794 Alpha virt. eigenvalues -- 0.23393 0.23680 0.24036 0.24820 0.25208 Alpha virt. eigenvalues -- 0.25437 0.26296 0.26427 0.27182 0.27889 Alpha virt. eigenvalues -- 0.27992 0.28445 0.28945 0.29470 0.30312 Alpha virt. eigenvalues -- 0.30783 0.31646 0.31981 0.32505 0.32839 Alpha virt. eigenvalues -- 0.33191 0.33367 0.34092 0.34698 0.35509 Alpha virt. eigenvalues -- 0.35618 0.36525 0.36774 0.37183 0.37687 Alpha virt. eigenvalues -- 0.37979 0.38330 0.38740 0.39426 0.39640 Alpha virt. eigenvalues -- 0.40122 0.40205 0.41237 0.41701 0.41941 Alpha virt. eigenvalues -- 0.42009 0.42418 0.43023 0.43260 0.43725 Alpha virt. eigenvalues -- 0.44053 0.44853 0.45050 0.45648 0.45969 Alpha virt. eigenvalues -- 0.46443 0.46767 0.46849 0.47734 0.48179 Alpha virt. eigenvalues -- 0.48442 0.49315 0.49713 0.51243 0.51878 Alpha virt. eigenvalues -- 0.52277 0.52759 0.53234 0.53762 0.54222 Alpha virt. eigenvalues -- 0.54898 0.55101 0.55805 0.56010 0.56490 Alpha virt. eigenvalues -- 0.57016 0.57239 0.57446 0.58002 0.58936 Alpha virt. eigenvalues -- 0.59031 0.59916 0.60435 0.60847 0.61826 Alpha virt. eigenvalues -- 0.62190 0.62877 0.63857 0.63985 0.65095 Alpha virt. eigenvalues -- 0.65492 0.65987 0.66465 0.67198 0.67942 Alpha virt. eigenvalues -- 0.69146 0.69576 0.70361 0.71127 0.71448 Alpha virt. eigenvalues -- 0.72386 0.73217 0.74237 0.75443 0.76021 Alpha virt. eigenvalues -- 0.76251 0.77251 0.78088 0.78464 0.79217 Alpha virt. eigenvalues -- 0.79718 0.80616 0.80850 0.81271 0.81608 Alpha virt. eigenvalues -- 0.82362 0.82556 0.83857 0.84482 0.85174 Alpha virt. eigenvalues -- 0.85442 0.86638 0.86837 0.86992 0.88190 Alpha virt. eigenvalues -- 0.89147 0.89936 0.90467 0.91055 0.91325 Alpha virt. eigenvalues -- 0.92118 0.92271 0.93161 0.93840 0.95214 Alpha virt. eigenvalues -- 0.96156 0.96341 0.97102 0.97260 0.97369 Alpha virt. eigenvalues -- 0.98113 0.98797 0.99108 0.99473 1.00123 Alpha virt. eigenvalues -- 1.01184 1.01973 1.02435 1.03362 1.04252 Alpha virt. eigenvalues -- 1.04595 1.05921 1.06083 1.06214 1.07038 Alpha virt. eigenvalues -- 1.08647 1.09062 1.09261 1.09827 1.10544 Alpha virt. eigenvalues -- 1.11338 1.11741 1.12827 1.13900 1.13933 Alpha virt. eigenvalues -- 1.14352 1.15524 1.15793 1.16752 1.17298 Alpha virt. eigenvalues -- 1.17719 1.18977 1.19815 1.20152 1.21154 Alpha virt. eigenvalues -- 1.21352 1.21974 1.22664 1.23457 1.24433 Alpha virt. eigenvalues -- 1.25429 1.26329 1.26690 1.28361 1.29081 Alpha virt. eigenvalues -- 1.29472 1.30010 1.30867 1.31644 1.32402 Alpha virt. eigenvalues -- 1.32916 1.34122 1.34745 1.35490 1.35968 Alpha virt. eigenvalues -- 1.37087 1.37706 1.38341 1.38773 1.39926 Alpha virt. eigenvalues -- 1.41515 1.42805 1.43190 1.43921 1.44661 Alpha virt. eigenvalues -- 1.45296 1.46164 1.46611 1.47264 1.48613 Alpha virt. eigenvalues -- 1.49259 1.50524 1.50922 1.51428 1.52119 Alpha virt. eigenvalues -- 1.52555 1.53567 1.53805 1.55098 1.55668 Alpha virt. eigenvalues -- 1.56446 1.56790 1.57960 1.58497 1.58992 Alpha virt. eigenvalues -- 1.59895 1.60979 1.61413 1.61459 1.62765 Alpha virt. eigenvalues -- 1.63604 1.64188 1.64664 1.64955 1.65472 Alpha virt. eigenvalues -- 1.66143 1.66884 1.67641 1.68253 1.68710 Alpha virt. eigenvalues -- 1.68724 1.69557 1.70266 1.71741 1.72106 Alpha virt. eigenvalues -- 1.72370 1.72762 1.73704 1.74909 1.75400 Alpha virt. eigenvalues -- 1.76601 1.77494 1.78519 1.79584 1.80044 Alpha virt. eigenvalues -- 1.81145 1.82002 1.82553 1.83147 1.83499 Alpha virt. eigenvalues -- 1.84733 1.85909 1.86619 1.87779 1.88161 Alpha virt. eigenvalues -- 1.89388 1.90169 1.91196 1.92044 1.93644 Alpha virt. eigenvalues -- 1.94966 1.95139 1.96230 1.96854 1.97254 Alpha virt. eigenvalues -- 1.97584 1.99243 2.00531 2.01309 2.02426 Alpha virt. eigenvalues -- 2.03063 2.04337 2.05156 2.06608 2.07449 Alpha virt. eigenvalues -- 2.07713 2.09176 2.09839 2.11381 2.12394 Alpha virt. eigenvalues -- 2.13005 2.14398 2.15012 2.15276 2.17086 Alpha virt. eigenvalues -- 2.17850 2.18948 2.19584 2.20084 2.21367 Alpha virt. eigenvalues -- 2.22431 2.23287 2.24240 2.24987 2.25466 Alpha virt. eigenvalues -- 2.26937 2.27951 2.29658 2.30358 2.31733 Alpha virt. eigenvalues -- 2.33909 2.35441 2.36941 2.37547 2.39028 Alpha virt. eigenvalues -- 2.40836 2.41648 2.43131 2.43996 2.44885 Alpha virt. eigenvalues -- 2.47683 2.48513 2.48939 2.51313 2.52122 Alpha virt. eigenvalues -- 2.54040 2.57318 2.57919 2.60612 2.62195 Alpha virt. eigenvalues -- 2.66383 2.68092 2.71323 2.72566 2.75816 Alpha virt. eigenvalues -- 2.77474 2.80511 2.82779 2.85549 2.87458 Alpha virt. eigenvalues -- 2.89310 2.94236 2.95476 2.97496 3.00305 Alpha virt. eigenvalues -- 3.03015 3.04685 3.07506 3.08768 3.11604 Alpha virt. eigenvalues -- 3.14130 3.18389 3.20002 3.20738 3.22279 Alpha virt. eigenvalues -- 3.22572 3.26154 3.28561 3.29153 3.30156 Alpha virt. eigenvalues -- 3.31633 3.32155 3.34261 3.36328 3.37288 Alpha virt. eigenvalues -- 3.38813 3.40271 3.40482 3.40604 3.42929 Alpha virt. eigenvalues -- 3.43681 3.45359 3.47929 3.48404 3.49466 Alpha virt. eigenvalues -- 3.50119 3.51275 3.52463 3.53747 3.55242 Alpha virt. eigenvalues -- 3.55608 3.56628 3.57006 3.57890 3.58806 Alpha virt. eigenvalues -- 3.59568 3.61482 3.62247 3.63274 3.63778 Alpha virt. eigenvalues -- 3.65374 3.66777 3.68116 3.68921 3.69924 Alpha virt. eigenvalues -- 3.70162 3.71483 3.72641 3.73729 3.75365 Alpha virt. eigenvalues -- 3.75602 3.77418 3.78453 3.79799 3.80142 Alpha virt. eigenvalues -- 3.80887 3.82050 3.83193 3.84571 3.85166 Alpha virt. eigenvalues -- 3.86510 3.87312 3.88638 3.90142 3.91544 Alpha virt. eigenvalues -- 3.92092 3.93608 3.94571 3.97167 3.97900 Alpha virt. eigenvalues -- 3.98553 4.00535 4.00847 4.01317 4.04233 Alpha virt. eigenvalues -- 4.04873 4.05583 4.07012 4.07902 4.08449 Alpha virt. eigenvalues -- 4.10225 4.10457 4.11314 4.12909 4.14554 Alpha virt. eigenvalues -- 4.15482 4.15916 4.17241 4.18669 4.19990 Alpha virt. eigenvalues -- 4.20346 4.22462 4.23989 4.25846 4.26759 Alpha virt. eigenvalues -- 4.28301 4.28593 4.31938 4.32839 4.35131 Alpha virt. eigenvalues -- 4.36966 4.37436 4.38566 4.40913 4.42666 Alpha virt. eigenvalues -- 4.44284 4.44960 4.46026 4.50473 4.50909 Alpha virt. eigenvalues -- 4.52503 4.53666 4.54390 4.54824 4.56559 Alpha virt. eigenvalues -- 4.59083 4.61148 4.62295 4.62901 4.63404 Alpha virt. eigenvalues -- 4.65462 4.67205 4.68192 4.68324 4.69649 Alpha virt. eigenvalues -- 4.70287 4.72156 4.73642 4.75365 4.76595 Alpha virt. eigenvalues -- 4.76704 4.80021 4.81307 4.82558 4.83178 Alpha virt. eigenvalues -- 4.84969 4.85981 4.87296 4.89580 4.90944 Alpha virt. eigenvalues -- 4.92979 4.95010 4.96884 4.98612 4.99689 Alpha virt. eigenvalues -- 5.00571 5.03188 5.05015 5.05260 5.07175 Alpha virt. eigenvalues -- 5.09073 5.09281 5.11168 5.12479 5.15036 Alpha virt. eigenvalues -- 5.16515 5.17412 5.18551 5.19739 5.20373 Alpha virt. eigenvalues -- 5.22532 5.24388 5.25972 5.26664 5.27635 Alpha virt. eigenvalues -- 5.29292 5.29953 5.30455 5.33652 5.34915 Alpha virt. eigenvalues -- 5.36281 5.38691 5.41286 5.41814 5.42896 Alpha virt. eigenvalues -- 5.44973 5.46890 5.49686 5.50218 5.52332 Alpha virt. eigenvalues -- 5.53130 5.56664 5.60060 5.61753 5.62860 Alpha virt. eigenvalues -- 5.65665 5.67763 5.70092 5.73412 5.75521 Alpha virt. eigenvalues -- 5.79757 5.81317 5.82694 5.86577 5.90051 Alpha virt. eigenvalues -- 5.90989 5.94813 5.97011 5.97151 5.99018 Alpha virt. eigenvalues -- 6.01154 6.05973 6.06610 6.09194 6.11952 Alpha virt. eigenvalues -- 6.14246 6.21731 6.33099 6.34754 6.40253 Alpha virt. eigenvalues -- 6.43702 6.47955 6.49524 6.53834 6.57589 Alpha virt. eigenvalues -- 6.61288 6.63129 6.66050 6.66779 6.70102 Alpha virt. eigenvalues -- 6.74926 6.77098 6.80123 6.84065 6.88722 Alpha virt. eigenvalues -- 6.94289 7.05306 7.08505 7.10334 7.14455 Alpha virt. eigenvalues -- 7.16535 7.23328 7.30524 7.40626 7.51791 Alpha virt. eigenvalues -- 7.53632 7.73643 7.86078 8.07501 8.17300 Alpha virt. eigenvalues -- 8.53195 14.90916 15.87068 17.20728 17.86088 Alpha virt. eigenvalues -- 18.02014 18.19065 18.55632 19.43147 Beta occ. eigenvalues -- -19.30752 -19.29334 -10.34840 -10.29657 -10.29617 Beta occ. eigenvalues -- -10.28919 -10.27876 -10.27126 -1.22474 -0.98085 Beta occ. eigenvalues -- -0.90686 -0.85275 -0.79463 -0.77855 -0.70139 Beta occ. eigenvalues -- -0.64920 -0.58834 -0.58092 -0.56448 -0.53490 Beta occ. eigenvalues -- -0.51710 -0.50280 -0.49268 -0.47315 -0.46647 Beta occ. eigenvalues -- -0.46174 -0.44365 -0.43748 -0.42681 -0.41007 Beta occ. eigenvalues -- -0.35667 -0.34194 Beta virt. eigenvalues -- -0.04105 0.02977 0.03692 0.03784 0.04180 Beta virt. eigenvalues -- 0.05363 0.05560 0.05684 0.06430 0.06642 Beta virt. eigenvalues -- 0.07636 0.07913 0.08196 0.08825 0.10779 Beta virt. eigenvalues -- 0.11104 0.11283 0.11592 0.11929 0.12577 Beta virt. eigenvalues -- 0.13036 0.13549 0.13652 0.14115 0.14432 Beta virt. eigenvalues -- 0.14675 0.15387 0.15552 0.16285 0.16536 Beta virt. eigenvalues -- 0.16807 0.17476 0.17753 0.17902 0.18590 Beta virt. eigenvalues -- 0.19288 0.19595 0.20687 0.21827 0.22554 Beta virt. eigenvalues -- 0.22963 0.23526 0.23754 0.24159 0.25016 Beta virt. eigenvalues -- 0.25276 0.25629 0.26496 0.26566 0.27384 Beta virt. eigenvalues -- 0.28049 0.28286 0.28518 0.29169 0.29569 Beta virt. eigenvalues -- 0.30516 0.30871 0.31862 0.32152 0.32635 Beta virt. eigenvalues -- 0.32898 0.33253 0.33515 0.34185 0.34788 Beta virt. eigenvalues -- 0.35605 0.35757 0.36700 0.36901 0.37278 Beta virt. eigenvalues -- 0.37777 0.38102 0.38676 0.38943 0.39665 Beta virt. eigenvalues -- 0.39980 0.40271 0.40332 0.41320 0.41806 Beta virt. eigenvalues -- 0.42031 0.42269 0.42481 0.43314 0.43386 Beta virt. eigenvalues -- 0.43917 0.44151 0.45122 0.45232 0.45787 Beta virt. eigenvalues -- 0.46015 0.46485 0.46835 0.46883 0.48138 Beta virt. eigenvalues -- 0.48467 0.48583 0.49539 0.49905 0.51359 Beta virt. eigenvalues -- 0.51973 0.52314 0.52847 0.53361 0.53853 Beta virt. eigenvalues -- 0.54351 0.54948 0.55154 0.55864 0.56095 Beta virt. eigenvalues -- 0.56607 0.57070 0.57341 0.57483 0.58244 Beta virt. eigenvalues -- 0.59054 0.59070 0.60014 0.60602 0.60894 Beta virt. eigenvalues -- 0.61882 0.62506 0.62941 0.64004 0.64178 Beta virt. eigenvalues -- 0.65138 0.65591 0.66040 0.66528 0.67317 Beta virt. eigenvalues -- 0.68083 0.69219 0.69652 0.70507 0.71141 Beta virt. eigenvalues -- 0.71522 0.72461 0.73281 0.74275 0.75602 Beta virt. eigenvalues -- 0.76299 0.76404 0.77331 0.78273 0.78653 Beta virt. eigenvalues -- 0.79302 0.79810 0.80712 0.80939 0.81380 Beta virt. eigenvalues -- 0.81904 0.82447 0.82725 0.83910 0.84546 Beta virt. eigenvalues -- 0.85289 0.85580 0.86688 0.86904 0.87043 Beta virt. eigenvalues -- 0.88240 0.89227 0.90016 0.90563 0.91128 Beta virt. eigenvalues -- 0.91430 0.92188 0.92383 0.93297 0.93905 Beta virt. eigenvalues -- 0.95266 0.96200 0.96427 0.97266 0.97348 Beta virt. eigenvalues -- 0.97566 0.98197 0.99005 0.99211 0.99631 Beta virt. eigenvalues -- 1.00208 1.01268 1.02239 1.02565 1.03441 Beta virt. eigenvalues -- 1.04348 1.04707 1.06042 1.06131 1.06298 Beta virt. eigenvalues -- 1.07063 1.08739 1.09086 1.09350 1.09983 Beta virt. eigenvalues -- 1.10735 1.11400 1.11781 1.12910 1.14003 Beta virt. eigenvalues -- 1.14041 1.14400 1.15550 1.15861 1.16793 Beta virt. eigenvalues -- 1.17376 1.17821 1.19081 1.19867 1.20212 Beta virt. eigenvalues -- 1.21248 1.21435 1.22040 1.22820 1.23524 Beta virt. eigenvalues -- 1.24533 1.25477 1.26376 1.26757 1.28521 Beta virt. eigenvalues -- 1.29128 1.29591 1.30092 1.30883 1.31681 Beta virt. eigenvalues -- 1.32466 1.33009 1.34154 1.34805 1.35541 Beta virt. eigenvalues -- 1.36023 1.37283 1.37805 1.38386 1.38823 Beta virt. eigenvalues -- 1.39964 1.41613 1.42896 1.43325 1.43974 Beta virt. eigenvalues -- 1.44694 1.45334 1.46319 1.46705 1.47333 Beta virt. eigenvalues -- 1.48885 1.49324 1.50679 1.51145 1.51595 Beta virt. eigenvalues -- 1.52178 1.52611 1.53642 1.53876 1.55281 Beta virt. eigenvalues -- 1.55890 1.56538 1.56876 1.58018 1.58819 Beta virt. eigenvalues -- 1.59176 1.60194 1.61143 1.61500 1.61675 Beta virt. eigenvalues -- 1.62809 1.63692 1.64310 1.64743 1.65063 Beta virt. eigenvalues -- 1.65538 1.66258 1.66989 1.67789 1.68437 Beta virt. eigenvalues -- 1.68769 1.68951 1.69682 1.70417 1.71984 Beta virt. eigenvalues -- 1.72189 1.72523 1.72924 1.73812 1.75101 Beta virt. eigenvalues -- 1.75581 1.76992 1.77588 1.78666 1.79674 Beta virt. eigenvalues -- 1.80178 1.81222 1.82308 1.82784 1.83284 Beta virt. eigenvalues -- 1.83607 1.84834 1.86199 1.86737 1.87941 Beta virt. eigenvalues -- 1.88325 1.89510 1.90304 1.91384 1.92220 Beta virt. eigenvalues -- 1.93899 1.95162 1.95304 1.96387 1.97027 Beta virt. eigenvalues -- 1.97426 1.97685 1.99336 2.00726 2.01447 Beta virt. eigenvalues -- 2.02602 2.03278 2.04468 2.05261 2.06727 Beta virt. eigenvalues -- 2.07734 2.07865 2.09331 2.10130 2.11555 Beta virt. eigenvalues -- 2.12794 2.13096 2.14624 2.15137 2.15490 Beta virt. eigenvalues -- 2.17187 2.17956 2.19237 2.19790 2.20371 Beta virt. eigenvalues -- 2.21646 2.22662 2.23504 2.24358 2.25247 Beta virt. eigenvalues -- 2.25571 2.27448 2.28049 2.29871 2.30550 Beta virt. eigenvalues -- 2.31997 2.34056 2.35597 2.37005 2.37731 Beta virt. eigenvalues -- 2.39215 2.41052 2.41969 2.43232 2.44205 Beta virt. eigenvalues -- 2.45105 2.47894 2.48769 2.49241 2.51545 Beta virt. eigenvalues -- 2.52567 2.54183 2.57843 2.58100 2.60822 Beta virt. eigenvalues -- 2.62392 2.66696 2.68476 2.71665 2.72936 Beta virt. eigenvalues -- 2.76074 2.77730 2.80843 2.83077 2.85874 Beta virt. eigenvalues -- 2.87665 2.89804 2.94627 2.95750 2.97875 Beta virt. eigenvalues -- 3.01094 3.03332 3.05078 3.07683 3.09031 Beta virt. eigenvalues -- 3.11799 3.14358 3.18750 3.20327 3.20882 Beta virt. eigenvalues -- 3.22561 3.22904 3.26460 3.29139 3.29404 Beta virt. eigenvalues -- 3.30522 3.31900 3.32601 3.34559 3.36508 Beta virt. eigenvalues -- 3.37619 3.39218 3.40448 3.40793 3.41065 Beta virt. eigenvalues -- 3.43320 3.44084 3.45769 3.48138 3.48759 Beta virt. eigenvalues -- 3.49849 3.50321 3.51851 3.52669 3.53960 Beta virt. eigenvalues -- 3.55531 3.56046 3.56781 3.57299 3.58328 Beta virt. eigenvalues -- 3.59425 3.59860 3.62079 3.62577 3.63545 Beta virt. eigenvalues -- 3.64008 3.65678 3.66930 3.68347 3.69198 Beta virt. eigenvalues -- 3.70086 3.70342 3.71763 3.72900 3.73915 Beta virt. eigenvalues -- 3.75523 3.75832 3.77839 3.78857 3.80231 Beta virt. eigenvalues -- 3.80560 3.81076 3.82498 3.83344 3.84988 Beta virt. eigenvalues -- 3.85281 3.86792 3.87442 3.89148 3.90528 Beta virt. eigenvalues -- 3.91757 3.92438 3.93829 3.94635 3.97296 Beta virt. eigenvalues -- 3.98109 3.98752 4.00763 4.01054 4.01976 Beta virt. eigenvalues -- 4.04476 4.05248 4.05760 4.07125 4.08065 Beta virt. eigenvalues -- 4.08638 4.10416 4.10594 4.11836 4.13280 Beta virt. eigenvalues -- 4.14957 4.15804 4.16132 4.18149 4.18946 Beta virt. eigenvalues -- 4.20291 4.20623 4.22817 4.24295 4.26083 Beta virt. eigenvalues -- 4.27074 4.28480 4.28773 4.32128 4.33033 Beta virt. eigenvalues -- 4.35290 4.37181 4.37650 4.38745 4.41094 Beta virt. eigenvalues -- 4.42791 4.44544 4.45212 4.46202 4.50604 Beta virt. eigenvalues -- 4.51180 4.52651 4.53841 4.54504 4.54999 Beta virt. eigenvalues -- 4.56780 4.59216 4.61197 4.62611 4.63028 Beta virt. eigenvalues -- 4.63488 4.65523 4.67252 4.68337 4.68544 Beta virt. eigenvalues -- 4.69784 4.70380 4.72400 4.73860 4.75522 Beta virt. eigenvalues -- 4.76781 4.76958 4.80125 4.81441 4.82836 Beta virt. eigenvalues -- 4.83477 4.85300 4.86246 4.87511 4.89734 Beta virt. eigenvalues -- 4.91219 4.93071 4.95219 4.97056 4.98775 Beta virt. eigenvalues -- 4.99875 5.00717 5.03310 5.05116 5.05521 Beta virt. eigenvalues -- 5.07413 5.09337 5.09457 5.11259 5.12656 Beta virt. eigenvalues -- 5.15276 5.16716 5.17614 5.18621 5.20249 Beta virt. eigenvalues -- 5.20840 5.22610 5.24640 5.26076 5.26947 Beta virt. eigenvalues -- 5.27822 5.29441 5.29993 5.30736 5.33941 Beta virt. eigenvalues -- 5.35328 5.36512 5.38902 5.41365 5.41962 Beta virt. eigenvalues -- 5.42978 5.45218 5.47037 5.49820 5.50514 Beta virt. eigenvalues -- 5.52439 5.53458 5.56824 5.60140 5.62035 Beta virt. eigenvalues -- 5.63388 5.65978 5.68194 5.70200 5.73911 Beta virt. eigenvalues -- 5.75853 5.80504 5.82207 5.82845 5.86779 Beta virt. eigenvalues -- 5.90487 5.91127 5.94898 5.97196 5.97316 Beta virt. eigenvalues -- 5.99119 6.01514 6.06118 6.06721 6.09324 Beta virt. eigenvalues -- 6.12211 6.14488 6.22331 6.33460 6.35078 Beta virt. eigenvalues -- 6.40924 6.44734 6.48414 6.50060 6.54745 Beta virt. eigenvalues -- 6.57768 6.61499 6.63381 6.66231 6.67516 Beta virt. eigenvalues -- 6.70754 6.76100 6.77486 6.81092 6.84295 Beta virt. eigenvalues -- 6.89181 6.96330 7.05825 7.09416 7.11751 Beta virt. eigenvalues -- 7.15936 7.18171 7.24513 7.32357 7.41977 Beta virt. eigenvalues -- 7.53032 7.54970 7.75837 7.86854 8.09388 Beta virt. eigenvalues -- 8.19178 8.53732 14.92231 15.87325 17.21402 Beta virt. eigenvalues -- 17.86380 18.02265 18.19089 18.55658 19.43177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.864246 0.459852 0.447599 0.463020 -0.665562 -0.109089 2 H 0.459852 0.372900 -0.025948 0.005176 -0.023427 -0.022453 3 H 0.447599 -0.025948 0.443033 0.012124 -0.139895 -0.032159 4 H 0.463020 0.005176 0.012124 0.373696 -0.097162 0.024914 5 C -0.665562 -0.023427 -0.139895 -0.097162 6.378666 -0.282241 6 C -0.109089 -0.022453 -0.032159 0.024914 -0.282241 6.335236 7 H 0.066919 0.000997 0.007648 0.006161 -0.026549 0.273990 8 H -0.064723 -0.011398 -0.010185 0.000136 -0.087194 0.478817 9 C -0.040321 0.002737 -0.005490 -0.005093 0.080080 -0.066682 10 H -0.001580 -0.000793 0.002357 -0.000055 0.010735 -0.060144 11 H -0.024537 0.004249 -0.020775 -0.004748 -0.022830 -0.001134 12 C -0.021113 -0.000506 0.001465 0.000339 0.014576 0.119254 13 H -0.001988 -0.000096 0.001096 -0.000190 0.000193 0.021614 14 H -0.003046 0.000058 -0.000366 -0.000144 0.002964 0.022834 15 H 0.009388 -0.000850 0.000706 0.001080 -0.015236 -0.008609 16 C -0.122848 -0.018356 0.026975 -0.057598 -0.778669 0.092864 17 H 0.024433 0.004201 0.001933 -0.005611 -0.056402 -0.069827 18 H -0.023620 -0.002475 -0.000334 -0.003781 0.014158 -0.007569 19 H -0.030363 -0.007686 0.002922 -0.009631 -0.071976 0.016364 20 O 0.085374 -0.005369 0.029840 0.025310 -0.499490 0.092410 21 O 0.001943 0.000149 0.000260 -0.006873 -0.063849 -0.080311 7 8 9 10 11 12 1 C 0.066919 -0.064723 -0.040321 -0.001580 -0.024537 -0.021113 2 H 0.000997 -0.011398 0.002737 -0.000793 0.004249 -0.000506 3 H 0.007648 -0.010185 -0.005490 0.002357 -0.020775 0.001465 4 H 0.006161 0.000136 -0.005093 -0.000055 -0.004748 0.000339 5 C -0.026549 -0.087194 0.080080 0.010735 -0.022830 0.014576 6 C 0.273990 0.478817 -0.066682 -0.060144 -0.001134 0.119254 7 H 0.523704 -0.076725 0.005174 0.015770 -0.042951 -0.023028 8 H -0.076725 0.524523 -0.080109 -0.029977 0.021639 0.005752 9 C 0.005174 -0.080109 5.742942 0.437891 0.440298 0.029965 10 H 0.015770 -0.029977 0.437891 0.484643 -0.048034 -0.052051 11 H -0.042951 0.021639 0.440298 -0.048034 0.509644 -0.035438 12 C -0.023028 0.005752 0.029965 -0.052051 -0.035438 5.916741 13 H 0.012988 -0.002637 -0.066517 -0.001149 -0.029021 0.445015 14 H -0.025501 0.001464 -0.045410 -0.008945 0.010000 0.489241 15 H -0.008110 0.012742 0.030849 -0.001160 0.014172 0.037591 16 C -0.090059 0.025692 -0.031097 0.001838 -0.009384 0.019486 17 H -0.012872 -0.009511 0.004257 0.000502 0.000315 -0.002870 18 H -0.007340 -0.001898 0.007502 0.000197 0.001502 -0.000959 19 H -0.002277 0.004495 -0.001572 0.000087 -0.001218 0.001729 20 O -0.004284 0.013790 -0.007234 0.005719 0.019675 0.055576 21 O 0.024990 0.007279 0.053498 -0.003892 0.023297 -0.264679 13 14 15 16 17 18 1 C -0.001988 -0.003046 0.009388 -0.122848 0.024433 -0.023620 2 H -0.000096 0.000058 -0.000850 -0.018356 0.004201 -0.002475 3 H 0.001096 -0.000366 0.000706 0.026975 0.001933 -0.000334 4 H -0.000190 -0.000144 0.001080 -0.057598 -0.005611 -0.003781 5 C 0.000193 0.002964 -0.015236 -0.778669 -0.056402 0.014158 6 C 0.021614 0.022834 -0.008609 0.092864 -0.069827 -0.007569 7 H 0.012988 -0.025501 -0.008110 -0.090059 -0.012872 -0.007340 8 H -0.002637 0.001464 0.012742 0.025692 -0.009511 -0.001898 9 C -0.066517 -0.045410 0.030849 -0.031097 0.004257 0.007502 10 H -0.001149 -0.008945 -0.001160 0.001838 0.000502 0.000197 11 H -0.029021 0.010000 0.014172 -0.009384 0.000315 0.001502 12 C 0.445015 0.489241 0.037591 0.019486 -0.002870 -0.000959 13 H 0.443267 -0.000389 -0.067340 0.003709 -0.000299 0.000089 14 H -0.000389 0.397217 -0.019191 0.002901 0.000523 -0.000128 15 H -0.067340 -0.019191 0.444103 -0.011608 -0.002433 -0.001407 16 C 0.003709 0.002901 -0.011608 7.149056 0.420677 0.411570 17 H -0.000299 0.000523 -0.002433 0.420677 0.371130 0.003210 18 H 0.000089 -0.000128 -0.001407 0.411570 0.003210 0.356114 19 H 0.000273 0.000098 0.001413 0.495043 -0.004092 0.006474 20 O 0.003601 0.006448 0.028361 0.042177 0.007363 -0.010090 21 O -0.052883 -0.024442 0.107150 0.008680 -0.007750 -0.001564 19 20 21 1 C -0.030363 0.085374 0.001943 2 H -0.007686 -0.005369 0.000149 3 H 0.002922 0.029840 0.000260 4 H -0.009631 0.025310 -0.006873 5 C -0.071976 -0.499490 -0.063849 6 C 0.016364 0.092410 -0.080311 7 H -0.002277 -0.004284 0.024990 8 H 0.004495 0.013790 0.007279 9 C -0.001572 -0.007234 0.053498 10 H 0.000087 0.005719 -0.003892 11 H -0.001218 0.019675 0.023297 12 C 0.001729 0.055576 -0.264679 13 H 0.000273 0.003601 -0.052883 14 H 0.000098 0.006448 -0.024442 15 H 0.001413 0.028361 0.107150 16 C 0.495043 0.042177 0.008680 17 H -0.004092 0.007363 -0.007750 18 H 0.006474 -0.010090 -0.001564 19 H 0.374822 -0.003442 0.002631 20 O -0.003442 9.021709 -0.327673 21 O 0.002631 -0.327673 9.158627 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020345 0.000515 0.000825 -0.000805 -0.039366 -0.001403 2 H 0.000515 -0.000397 0.000919 0.000667 0.002296 0.000063 3 H 0.000825 0.000919 -0.001039 -0.000886 -0.004045 0.000486 4 H -0.000805 0.000667 -0.000886 -0.000695 0.001954 0.000184 5 C -0.039366 0.002296 -0.004045 0.001954 0.112079 0.006203 6 C -0.001403 0.000063 0.000486 0.000184 0.006203 0.047308 7 H -0.001355 0.000617 -0.000382 0.000041 0.009040 0.001544 8 H 0.007507 -0.001603 0.000774 -0.000086 -0.029375 -0.015601 9 C 0.005094 -0.000622 0.000899 0.000121 -0.019780 -0.004568 10 H -0.003933 0.000121 -0.000208 -0.000096 0.013563 -0.015705 11 H 0.005615 -0.000994 0.001646 0.000027 -0.024580 0.009300 12 C -0.012075 0.000291 -0.001460 -0.000072 0.040953 0.026887 13 H -0.001713 0.000031 -0.000161 -0.000020 0.009067 -0.000478 14 H -0.000768 0.000048 -0.000062 -0.000007 0.003421 0.000732 15 H 0.002925 -0.000278 0.000407 -0.000266 -0.022048 0.000394 16 C -0.003383 -0.000611 -0.000043 0.000081 -0.001691 0.002568 17 H 0.000899 0.000137 -0.000064 0.000031 -0.003705 -0.000057 18 H 0.000367 -0.000541 0.000221 0.000056 -0.005831 -0.001253 19 H 0.001364 0.000094 -0.000029 -0.000259 -0.006094 -0.000795 20 O 0.003363 -0.000654 0.000129 -0.000588 0.002516 -0.003705 21 O 0.014052 -0.000338 0.001578 0.000072 -0.025951 -0.016715 7 8 9 10 11 12 1 C -0.001355 0.007507 0.005094 -0.003933 0.005615 -0.012075 2 H 0.000617 -0.001603 -0.000622 0.000121 -0.000994 0.000291 3 H -0.000382 0.000774 0.000899 -0.000208 0.001646 -0.001460 4 H 0.000041 -0.000086 0.000121 -0.000096 0.000027 -0.000072 5 C 0.009040 -0.029375 -0.019780 0.013563 -0.024580 0.040953 6 C 0.001544 -0.015601 -0.004568 -0.015705 0.009300 0.026887 7 H 0.021854 -0.022516 0.001170 0.007376 -0.005763 0.009342 8 H -0.022516 0.047222 -0.000820 -0.017450 0.013977 -0.007598 9 C 0.001170 -0.000820 -0.013134 0.027376 -0.003736 -0.080538 10 H 0.007376 -0.017450 0.027376 0.069355 -0.021599 -0.016589 11 H -0.005763 0.013977 -0.003736 -0.021599 0.026177 -0.012253 12 C 0.009342 -0.007598 -0.080538 -0.016589 -0.012253 0.889531 13 H 0.002448 -0.002309 -0.000536 0.006603 -0.007637 0.033660 14 H 0.001769 -0.001776 -0.002332 0.000107 -0.001201 0.020872 15 H -0.009346 0.008094 0.011791 -0.008404 0.010588 -0.058357 16 C -0.003630 0.003223 0.002264 0.000110 0.000828 -0.004007 17 H -0.001135 0.000942 0.000956 0.000092 0.000024 -0.000711 18 H -0.001105 0.002218 0.000207 -0.000104 0.000107 -0.000287 19 H -0.000451 0.000644 0.001038 0.000051 0.000157 -0.000751 20 O 0.004340 -0.003719 -0.010798 0.004570 -0.008899 0.048139 21 O -0.009641 0.009622 0.037045 -0.007160 0.015248 -0.181949 13 14 15 16 17 18 1 C -0.001713 -0.000768 0.002925 -0.003383 0.000899 0.000367 2 H 0.000031 0.000048 -0.000278 -0.000611 0.000137 -0.000541 3 H -0.000161 -0.000062 0.000407 -0.000043 -0.000064 0.000221 4 H -0.000020 -0.000007 -0.000266 0.000081 0.000031 0.000056 5 C 0.009067 0.003421 -0.022048 -0.001691 -0.003705 -0.005831 6 C -0.000478 0.000732 0.000394 0.002568 -0.000057 -0.001253 7 H 0.002448 0.001769 -0.009346 -0.003630 -0.001135 -0.001105 8 H -0.002309 -0.001776 0.008094 0.003223 0.000942 0.002218 9 C -0.000536 -0.002332 0.011791 0.002264 0.000956 0.000207 10 H 0.006603 0.000107 -0.008404 0.000110 0.000092 -0.000104 11 H -0.007637 -0.001201 0.010588 0.000828 0.000024 0.000107 12 C 0.033660 0.020872 -0.058357 -0.004007 -0.000711 -0.000287 13 H -0.017266 0.001053 -0.010147 -0.000111 0.000061 -0.000049 14 H 0.001053 -0.023478 0.001258 -0.000220 -0.000116 -0.000082 15 H -0.010147 0.001258 -0.093231 0.002634 0.000734 0.000589 16 C -0.000111 -0.000220 0.002634 0.001091 -0.001394 0.003593 17 H 0.000061 -0.000116 0.000734 -0.001394 0.000915 0.000888 18 H -0.000049 -0.000082 0.000589 0.003593 0.000888 -0.000607 19 H -0.000015 -0.000071 0.000206 -0.000004 0.000698 0.000823 20 O 0.006426 0.001646 -0.018153 -0.007478 -0.000202 0.000796 21 O -0.022624 -0.007390 0.028604 0.003041 -0.000584 0.000113 19 20 21 1 C 0.001364 0.003363 0.014052 2 H 0.000094 -0.000654 -0.000338 3 H -0.000029 0.000129 0.001578 4 H -0.000259 -0.000588 0.000072 5 C -0.006094 0.002516 -0.025951 6 C -0.000795 -0.003705 -0.016715 7 H -0.000451 0.004340 -0.009641 8 H 0.000644 -0.003719 0.009622 9 C 0.001038 -0.010798 0.037045 10 H 0.000051 0.004570 -0.007160 11 H 0.000157 -0.008899 0.015248 12 C -0.000751 0.048139 -0.181949 13 H -0.000015 0.006426 -0.022624 14 H -0.000071 0.001646 -0.007390 15 H 0.000206 -0.018153 0.028604 16 C -0.000004 -0.007478 0.003041 17 H 0.000698 -0.000202 -0.000584 18 H 0.000823 0.000796 0.000113 19 H 0.000953 0.001877 0.000534 20 O 0.001877 0.087429 -0.049176 21 O 0.000534 -0.049176 0.595095 Mulliken charges and spin densities: 1 2 1 C -1.313983 -0.001930 2 H 0.269040 -0.000240 3 H 0.257195 -0.000493 4 H 0.278930 -0.000545 5 C 2.329108 0.018628 6 C -0.738079 0.035389 7 H 0.381355 0.004214 8 H 0.278029 -0.008629 9 C -0.485667 -0.048903 10 H 0.248042 0.038076 11 H 0.195279 -0.002969 12 C -0.736086 0.693029 13 H 0.290665 -0.003716 14 H 0.193815 -0.006598 15 H 0.448387 -0.152006 16 C -1.581049 -0.003138 17 H 0.333125 -0.001593 18 H 0.260347 0.000119 19 H 0.225907 -0.000029 20 O -0.579771 0.057859 21 O -0.554587 0.383476 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.508819 -0.003208 5 C 2.329108 0.018628 6 C -0.078696 0.030974 9 C -0.042346 -0.013797 12 C -0.251607 0.682715 16 C -0.761670 -0.004642 20 O -0.579771 0.057859 21 O -0.106199 0.231470 APT charges: 1 1 C -0.002679 2 H -0.002214 3 H -0.003228 4 H 0.005916 5 C 0.457896 6 C 0.015563 7 H -0.023863 8 H -0.008654 9 C -0.023470 10 H -0.008218 11 H -0.005451 12 C 0.314197 13 H -0.027237 14 H -0.043966 15 H -0.258865 16 C -0.016669 17 H 0.011954 18 H -0.005344 19 H -0.006213 20 O -0.434901 21 O 0.065447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002206 5 C 0.457896 6 C -0.016953 9 C -0.037140 12 C 0.242993 16 C -0.016271 20 O -0.434901 21 O -0.193418 Electronic spatial extent (au): = 1011.2265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3804 Y= -2.5087 Z= 1.1804 Tot= 2.7985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4207 YY= -54.0803 ZZ= -51.5559 XY= 0.0797 XZ= -0.0342 YZ= 1.4512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2649 YY= -3.3946 ZZ= -0.8703 XY= 0.0797 XZ= -0.0342 YZ= 1.4512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7264 YYY= -0.0102 ZZZ= -2.7916 XYY= 1.1763 XXY= 4.2123 XXZ= -2.6824 XZZ= -1.9647 YZZ= 1.0403 YYZ= 1.5659 XYZ= -0.9680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.7343 YYYY= -379.0465 ZZZZ= -236.5228 XXXY= -5.9562 XXXZ= -1.1722 YYYX= 2.0043 YYYZ= -3.0921 ZZZX= -1.6579 ZZZY= -0.5296 XXYY= -184.5054 XXZZ= -158.6136 YYZZ= -100.5741 XXYZ= -4.8033 YYXZ= -0.4033 ZZXY= -1.9619 N-N= 4.284862623852D+02 E-N=-1.759381616727D+03 KE= 3.844427340063D+02 Exact polarizability: 109.187 5.277 85.129 -2.706 0.215 75.987 Approx polarizability: 102.387 3.451 94.928 -4.319 -0.483 86.572 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00120 -1.34657 -0.48049 -0.44917 2 H(1) -0.00019 -0.84650 -0.30205 -0.28236 3 H(1) -0.00001 -0.02241 -0.00800 -0.00747 4 H(1) 0.00002 0.10053 0.03587 0.03353 5 C(13) -0.00129 -1.44863 -0.51691 -0.48321 6 C(13) 0.02293 25.78108 9.19933 8.59964 7 H(1) -0.00041 -1.82608 -0.65159 -0.60912 8 H(1) -0.00021 -0.95405 -0.34043 -0.31824 9 C(13) -0.01254 -14.10238 -5.03208 -4.70405 10 H(1) 0.01783 79.69414 28.43685 26.58310 11 H(1) 0.00121 5.38703 1.92223 1.79692 12 C(13) 0.08140 91.51063 32.65327 30.52466 13 H(1) -0.00451 -20.17689 -7.19962 -6.73029 14 H(1) -0.00475 -21.24219 -7.57974 -7.08563 15 H(1) -0.02657 -118.75947 -42.37633 -39.61389 16 C(13) -0.00109 -1.22714 -0.43788 -0.40933 17 H(1) 0.00007 0.32726 0.11678 0.10916 18 H(1) -0.00005 -0.24333 -0.08683 -0.08117 19 H(1) 0.00009 0.39349 0.14041 0.13125 20 O(17) 0.01179 -7.14809 -2.55062 -2.38435 21 O(17) 0.03660 -22.18667 -7.91675 -7.40068 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001796 0.000554 -0.002350 2 Atom 0.001328 0.000294 -0.001622 3 Atom 0.000399 0.001238 -0.001637 4 Atom 0.002182 -0.000515 -0.001666 5 Atom 0.005216 -0.000083 -0.005133 6 Atom 0.002974 -0.006653 0.003679 7 Atom -0.001131 -0.002689 0.003820 8 Atom 0.000501 0.001719 -0.002220 9 Atom -0.007137 0.022064 -0.014927 10 Atom -0.002935 0.009631 -0.006696 11 Atom -0.002597 0.006107 -0.003510 12 Atom 0.072441 0.261522 -0.333963 13 Atom 0.006846 -0.019168 0.012322 14 Atom -0.017978 -0.013330 0.031308 15 Atom 0.101862 0.018112 -0.119975 16 Atom 0.002956 -0.002700 -0.000257 17 Atom 0.002652 -0.003928 0.001276 18 Atom 0.001595 -0.000999 -0.000597 19 Atom 0.004285 -0.002237 -0.002048 20 Atom 0.214534 -0.030197 -0.184337 21 Atom 0.633758 0.272907 -0.906666 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002355 -0.000761 -0.000224 2 Atom -0.001850 -0.000123 0.000000 3 Atom -0.002541 -0.001836 0.001595 4 Atom -0.002199 -0.001606 0.000903 5 Atom -0.005293 0.001895 -0.002282 6 Atom -0.005774 0.016764 -0.005717 7 Atom -0.001801 0.006025 -0.004546 8 Atom -0.003292 0.002423 -0.002858 9 Atom 0.004302 -0.001863 -0.009363 10 Atom -0.000505 -0.001402 -0.004229 11 Atom -0.004297 -0.004322 0.007506 12 Atom 0.526237 -0.120872 -0.143404 13 Atom 0.013281 0.039566 -0.018295 14 Atom 0.013148 -0.031922 0.020098 15 Atom 0.169708 -0.028906 -0.021511 16 Atom -0.001976 0.003289 -0.000222 17 Atom -0.000299 0.006196 -0.000624 18 Atom -0.001180 0.002019 -0.000877 19 Atom -0.000432 0.001619 -0.000167 20 Atom 0.257125 -0.023572 -0.066258 21 Atom 1.350659 -0.035737 -0.018363 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -0.359 -0.128 -0.120 0.3050 0.2855 0.9085 1 C(13) Bbb -0.0010 -0.130 -0.047 -0.043 0.5230 0.7471 -0.4104 Bcc 0.0036 0.489 0.175 0.163 0.7959 -0.6003 -0.0785 Baa -0.0016 -0.872 -0.311 -0.291 0.1022 0.0979 0.9899 2 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.5957 0.7910 -0.1397 Bcc 0.0027 1.459 0.520 0.487 0.7967 -0.6039 -0.0226 Baa -0.0027 -1.453 -0.518 -0.485 0.4781 -0.0464 0.8771 3 H(1) Bbb -0.0016 -0.874 -0.312 -0.292 0.6248 0.7198 -0.3026 Bcc 0.0044 2.327 0.830 0.776 -0.6172 0.6927 0.3731 Baa -0.0023 -1.208 -0.431 -0.403 0.2662 -0.1564 0.9511 4 H(1) Bbb -0.0017 -0.932 -0.332 -0.311 0.4903 0.8715 0.0061 Bcc 0.0040 2.140 0.763 0.714 0.8299 -0.4648 -0.3087 Baa -0.0060 -0.807 -0.288 -0.269 0.0201 0.3746 0.9270 5 C(13) Bbb -0.0030 -0.407 -0.145 -0.136 0.5627 0.7621 -0.3202 Bcc 0.0090 1.214 0.433 0.405 0.8264 -0.5280 0.1955 Baa -0.0134 -1.804 -0.644 -0.602 0.7187 0.0262 -0.6949 6 C(13) Bbb -0.0089 -1.197 -0.427 -0.399 0.1693 0.9626 0.2114 Bcc 0.0224 3.002 1.071 1.001 0.6744 -0.2696 0.6874 Baa -0.0059 -3.134 -1.118 -1.045 -0.5670 0.5521 0.6113 7 H(1) Bbb -0.0038 -2.047 -0.731 -0.683 0.6561 0.7514 -0.0701 Bcc 0.0097 5.181 1.849 1.728 0.4981 -0.3613 0.7883 Baa -0.0039 -2.081 -0.743 -0.694 -0.2764 0.3021 0.9123 8 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.7625 0.6467 0.0169 Bcc 0.0061 3.275 1.169 1.092 -0.5849 0.7004 -0.4091 Baa -0.0172 -2.312 -0.825 -0.771 0.0846 0.2222 0.9713 9 C(13) Bbb -0.0077 -1.038 -0.370 -0.346 0.9862 -0.1580 -0.0497 Bcc 0.0250 3.350 1.195 1.117 0.1424 0.9621 -0.2325 Baa -0.0081 -4.347 -1.551 -1.450 0.2735 0.2299 0.9340 10 H(1) Bbb -0.0025 -1.342 -0.479 -0.448 0.9618 -0.0535 -0.2685 Bcc 0.0107 5.690 2.030 1.898 -0.0118 0.9717 -0.2358 Baa -0.0084 -4.468 -1.594 -1.490 0.3988 -0.3259 0.8572 11 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 0.8417 0.5011 -0.2010 Bcc 0.0125 6.668 2.379 2.224 -0.3640 0.8017 0.4742 Baa -0.3681 -49.395 -17.625 -16.476 0.7184 -0.4873 0.4964 12 C(13) Bbb -0.3665 -49.177 -17.547 -16.404 -0.2908 0.4379 0.8507 Bcc 0.7346 98.571 35.173 32.880 0.6320 0.7555 -0.1729 Baa -0.0475 -25.369 -9.052 -8.462 -0.5554 0.6184 0.5560 13 H(1) Bbb -0.0020 -1.064 -0.380 -0.355 0.4973 0.7829 -0.3739 Bcc 0.0495 26.433 9.432 8.817 0.6665 -0.0688 0.7423 Baa -0.0470 -25.067 -8.945 -8.361 0.7215 -0.5404 0.4329 14 H(1) Bbb -0.0026 -1.389 -0.496 -0.463 0.5757 0.8155 0.0586 Bcc 0.0496 26.456 9.440 8.825 -0.3847 0.2070 0.8995 Baa -0.1237 -65.991 -23.547 -22.012 0.1395 -0.0167 0.9901 15 H(1) Bbb -0.1147 -61.210 -21.841 -20.418 -0.6056 0.7897 0.0987 Bcc 0.2384 127.202 45.389 42.430 0.7835 0.6133 -0.1000 Baa -0.0036 -0.487 -0.174 -0.162 0.4299 0.8259 -0.3647 16 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.3301 0.5198 0.7879 Bcc 0.0054 0.726 0.259 0.242 0.8403 -0.2184 0.4961 Baa -0.0044 -2.359 -0.842 -0.787 -0.5595 0.4976 0.6628 17 H(1) Bbb -0.0038 -2.032 -0.725 -0.678 0.3666 0.8658 -0.3405 Bcc 0.0082 4.392 1.567 1.465 0.7433 -0.0525 0.6669 Baa -0.0019 -0.990 -0.353 -0.330 -0.3799 0.3526 0.8552 18 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 0.4495 0.8784 -0.1624 Bcc 0.0033 1.759 0.628 0.587 0.8084 -0.3227 0.4922 Baa -0.0025 -1.311 -0.468 -0.437 -0.2040 0.3039 0.9306 19 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.1325 0.9504 -0.2813 Bcc 0.0047 2.511 0.896 0.837 0.9700 -0.0659 0.2342 Baa -0.2344 16.963 6.053 5.658 -0.3309 0.6412 0.6924 20 O(17) Bbb -0.1479 10.704 3.819 3.570 0.4349 -0.5476 0.7149 Bcc 0.3824 -27.667 -9.872 -9.229 0.8375 0.5377 -0.0977 Baa -0.9180 66.429 23.704 22.158 0.4973 -0.5536 0.6680 21 O(17) Bbb -0.8985 65.015 23.199 21.687 -0.4320 0.5097 0.7440 Bcc 1.8165 -131.444 -46.903 -43.845 0.7524 0.6585 -0.0143 --------------------------------------------------------------------------------- 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 ----1949.7333 -8.1381 -6.1369 -0.0002 0.0008 0.0015 Low frequencies --- 10.8395 105.3580 216.0952 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.9365530 4.7464099 3.8851689 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 -- -1949.7332 105.3574 216.0913 Red. masses -- 1.1090 2.6281 1.4623 Frc consts -- 2.4840 0.0172 0.0402 IR Inten -- 1283.5753 0.6386 0.3206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 -0.03 -0.04 0.03 0.06 -0.05 2 1 0.00 0.00 0.00 -0.14 -0.07 -0.08 -0.18 -0.15 -0.09 3 1 0.00 0.00 0.00 -0.20 0.02 -0.01 0.06 0.30 -0.29 4 1 0.00 0.00 0.00 -0.13 -0.08 -0.08 0.23 0.09 0.19 5 6 0.00 0.01 -0.01 0.00 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.12 0.08 0.02 -0.05 0.00 7 1 0.00 0.00 0.00 -0.05 0.25 -0.02 0.08 -0.08 0.04 8 1 -0.01 0.00 0.00 0.02 0.18 0.24 0.03 -0.06 -0.06 9 6 0.00 0.01 0.00 0.04 -0.05 0.06 -0.06 -0.04 0.12 10 1 -0.02 0.02 0.01 0.05 0.01 0.19 -0.10 0.09 0.34 11 1 0.00 0.00 0.00 0.10 -0.23 0.12 -0.15 -0.28 0.16 12 6 -0.04 -0.06 0.01 -0.01 -0.08 -0.21 0.03 0.03 -0.05 13 1 0.05 0.08 -0.04 0.17 -0.15 -0.38 0.12 0.02 -0.13 14 1 0.06 0.10 0.00 -0.25 -0.05 -0.32 -0.07 0.12 -0.11 15 1 0.79 0.58 -0.11 -0.03 -0.04 -0.06 0.04 0.02 -0.02 16 6 0.00 0.00 0.00 0.13 -0.05 -0.05 -0.05 -0.01 0.03 17 1 0.00 0.00 0.00 0.23 -0.01 -0.02 -0.13 -0.22 0.24 18 1 0.00 0.00 0.00 0.12 -0.08 -0.07 0.15 -0.08 -0.15 19 1 0.00 0.00 0.00 0.13 -0.12 -0.11 -0.19 0.25 0.04 20 8 0.02 -0.02 -0.01 0.02 0.08 0.06 0.00 -0.01 -0.02 21 8 -0.04 0.01 0.02 -0.04 0.00 0.09 0.03 0.02 -0.03 4 5 6 A A A Frequencies -- 221.5379 227.5137 262.2045 Red. masses -- 1.8993 1.3767 1.2273 Frc consts -- 0.0549 0.0420 0.0497 IR Inten -- 1.3039 0.8308 0.4832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 0.03 0.03 -0.02 -0.01 0.02 0.00 2 1 0.04 0.05 -0.11 0.39 0.32 -0.03 0.29 0.25 -0.03 3 1 -0.02 0.07 -0.06 0.05 -0.31 0.25 -0.03 -0.24 0.25 4 1 -0.05 0.10 -0.07 -0.30 0.12 -0.29 -0.30 0.07 -0.25 5 6 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.02 6 6 0.01 0.02 -0.01 0.01 -0.06 -0.01 -0.01 0.01 0.01 7 1 0.03 0.04 -0.02 0.07 -0.12 0.04 -0.02 0.00 0.01 8 1 0.05 0.04 0.00 0.02 -0.09 -0.10 -0.01 0.01 0.01 9 6 -0.02 -0.04 0.07 -0.04 -0.02 0.06 0.00 0.00 0.00 10 1 0.00 -0.01 0.18 -0.09 0.08 0.19 0.00 -0.01 -0.01 11 1 -0.09 -0.12 0.08 -0.09 -0.17 0.09 0.00 0.01 0.00 12 6 -0.01 -0.03 0.05 0.03 0.05 -0.07 -0.01 -0.01 0.01 13 1 -0.11 -0.12 0.13 0.17 0.09 -0.18 -0.08 -0.06 0.06 14 1 0.11 0.07 0.07 -0.12 0.05 -0.13 0.06 0.04 0.03 15 1 -0.02 -0.05 -0.13 0.04 0.04 0.06 -0.02 -0.01 -0.09 16 6 0.00 -0.11 0.10 -0.05 0.03 -0.01 0.03 -0.06 0.04 17 1 0.07 0.14 -0.16 -0.06 0.14 -0.18 0.01 -0.31 0.38 18 1 -0.43 -0.13 0.34 -0.18 0.09 0.13 0.32 -0.18 -0.25 19 1 0.31 -0.45 0.27 0.05 -0.11 0.01 -0.18 0.25 0.00 20 8 0.08 0.07 -0.02 -0.04 -0.03 0.00 0.04 0.02 0.01 21 8 -0.05 0.01 -0.12 0.05 0.01 0.06 -0.03 0.01 -0.08 7 8 9 A A A Frequencies -- 299.8229 336.7571 372.6913 Red. masses -- 3.6633 3.3286 2.2695 Frc consts -- 0.1940 0.2224 0.1857 IR Inten -- 0.6971 2.5983 1.1673 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.03 0.04 0.05 0.15 -0.06 0.01 0.01 -0.11 2 1 0.25 0.12 0.14 0.12 0.07 -0.22 0.10 0.02 -0.19 3 1 0.39 -0.07 -0.04 0.11 0.25 -0.21 0.00 0.00 -0.09 4 1 0.27 0.10 0.12 -0.01 0.37 0.08 -0.07 0.08 -0.14 5 6 0.06 -0.01 -0.06 0.00 -0.04 0.10 0.02 -0.03 -0.06 6 6 -0.04 0.09 -0.07 0.01 -0.02 0.13 -0.01 0.17 0.04 7 1 0.03 0.16 -0.10 0.02 0.00 0.12 -0.07 0.47 -0.16 8 1 -0.13 0.07 -0.02 -0.07 -0.06 0.12 -0.04 0.28 0.39 9 6 -0.15 0.08 0.04 0.06 0.12 -0.02 0.06 0.02 0.00 10 1 -0.08 0.10 0.17 0.02 0.05 -0.21 0.10 -0.03 -0.05 11 1 -0.24 -0.01 0.05 0.21 0.25 -0.02 0.11 0.09 0.00 12 6 -0.22 0.03 -0.01 -0.01 0.06 -0.05 0.01 -0.02 0.03 13 1 -0.28 -0.08 0.02 0.11 0.04 -0.16 0.02 0.02 0.02 14 1 -0.16 0.15 -0.02 -0.18 -0.01 -0.10 -0.02 -0.07 0.04 15 1 -0.12 -0.08 -0.13 -0.06 0.10 0.04 0.04 -0.02 0.08 16 6 0.11 -0.04 -0.06 0.12 -0.08 0.02 -0.14 -0.02 0.07 17 1 0.17 -0.02 -0.02 0.27 0.03 0.01 -0.31 -0.17 0.10 18 1 0.12 -0.07 -0.10 0.02 -0.13 0.03 -0.17 -0.07 0.04 19 1 0.10 -0.07 -0.10 0.19 -0.26 -0.02 -0.12 0.15 0.25 20 8 0.04 0.01 -0.01 -0.16 -0.20 0.05 -0.01 -0.07 -0.06 21 8 -0.06 -0.17 0.10 -0.05 0.01 -0.10 0.09 -0.08 0.06 10 11 12 A A A Frequencies -- 388.3217 436.4300 465.9950 Red. masses -- 2.4123 2.4887 1.4440 Frc consts -- 0.2143 0.2793 0.1847 IR Inten -- 2.0347 0.6889 1.4062 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.11 -0.01 -0.11 0.01 0.02 0.01 0.02 2 1 0.03 0.13 0.35 -0.13 -0.11 0.13 0.02 0.04 0.06 3 1 0.28 -0.18 0.07 -0.09 -0.13 0.11 0.09 -0.03 -0.03 4 1 0.19 -0.06 0.18 0.08 -0.33 -0.08 0.03 0.04 0.06 5 6 -0.07 0.04 -0.08 0.06 0.05 -0.07 -0.04 -0.02 -0.01 6 6 -0.02 0.05 -0.03 0.17 0.00 -0.04 -0.01 0.00 0.02 7 1 -0.06 0.14 -0.10 0.32 -0.19 0.11 -0.03 0.06 -0.02 8 1 0.05 0.13 0.10 0.15 -0.10 -0.31 0.00 0.02 0.09 9 6 0.02 -0.07 0.00 0.10 0.15 0.05 0.04 0.00 -0.01 10 1 0.03 -0.06 0.05 0.13 0.13 0.05 -0.05 0.08 0.04 11 1 0.01 -0.09 0.00 0.08 0.14 0.05 0.05 -0.11 0.02 12 6 0.07 -0.03 0.05 -0.03 0.05 -0.04 0.12 0.04 -0.07 13 1 0.22 0.18 -0.06 0.04 -0.12 -0.12 -0.30 -0.27 0.26 14 1 -0.11 -0.23 0.03 -0.16 0.09 -0.11 0.60 0.38 0.04 15 1 0.04 0.04 0.28 -0.12 0.05 -0.07 -0.07 0.08 -0.39 16 6 0.00 -0.14 -0.04 -0.03 -0.03 0.09 -0.03 -0.03 -0.04 17 1 0.15 -0.15 0.12 -0.14 -0.15 0.15 -0.01 -0.02 -0.03 18 1 -0.09 -0.34 -0.17 -0.16 -0.16 0.04 -0.04 -0.04 -0.04 19 1 0.08 -0.20 0.02 0.06 0.07 0.32 -0.03 -0.06 -0.05 20 8 -0.13 0.04 -0.07 -0.09 0.01 -0.04 -0.05 0.00 0.01 21 8 0.01 0.13 0.01 -0.11 -0.03 0.02 -0.04 -0.01 0.06 13 14 15 A A A Frequencies -- 528.4965 574.4616 616.2743 Red. masses -- 3.1130 2.7398 2.8082 Frc consts -- 0.5123 0.5327 0.6284 IR Inten -- 4.8606 1.5414 1.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.07 0.09 -0.13 -0.09 -0.02 0.03 0.02 2 1 -0.16 0.03 0.04 0.08 -0.17 -0.13 -0.01 0.04 0.02 3 1 -0.29 0.16 0.19 -0.01 -0.09 -0.02 0.01 0.03 0.00 4 1 -0.12 -0.05 -0.05 0.08 -0.19 -0.16 -0.03 0.06 0.05 5 6 0.03 0.16 0.02 0.13 -0.07 0.02 -0.03 0.01 0.00 6 6 0.00 0.05 -0.13 0.01 0.03 -0.09 -0.02 0.01 0.01 7 1 -0.11 -0.06 -0.09 -0.13 0.29 -0.29 -0.05 0.04 -0.02 8 1 0.07 0.07 -0.18 -0.11 0.10 0.27 0.01 0.04 0.05 9 6 -0.05 -0.06 -0.07 -0.05 -0.05 -0.07 0.01 0.00 -0.01 10 1 -0.02 0.06 0.23 -0.06 0.10 0.24 -0.05 0.04 -0.03 11 1 -0.24 -0.29 -0.05 -0.25 -0.29 -0.05 0.01 0.03 -0.02 12 6 0.04 0.00 -0.01 0.05 0.04 0.01 0.19 0.11 0.05 13 1 -0.08 0.10 0.11 0.03 0.24 0.05 0.55 0.66 -0.19 14 1 0.23 0.03 0.06 0.11 -0.06 0.06 0.03 0.06 -0.01 15 1 0.04 -0.03 0.00 -0.04 0.06 0.07 0.10 -0.17 0.11 16 6 0.13 0.06 0.12 0.07 0.06 0.08 -0.02 -0.02 -0.03 17 1 0.29 0.07 0.27 -0.10 0.03 -0.04 0.01 0.00 -0.02 18 1 0.01 -0.14 -0.01 0.12 0.20 0.19 0.00 -0.01 -0.04 19 1 0.23 -0.02 0.19 0.03 0.16 0.10 -0.04 -0.04 -0.07 20 8 -0.09 -0.12 -0.09 -0.08 -0.04 0.12 0.07 0.04 -0.01 21 8 0.08 -0.11 0.04 -0.12 0.10 -0.03 -0.18 -0.19 -0.01 16 17 18 A A A Frequencies -- 729.9504 836.8955 879.2774 Red. masses -- 2.7751 1.6053 2.4937 Frc consts -- 0.8712 0.6624 1.1359 IR Inten -- 1.8265 12.5697 5.5308 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.09 0.02 -0.06 -0.02 -0.05 0.07 0.11 2 1 0.04 -0.09 -0.08 0.14 -0.09 -0.17 -0.02 -0.01 -0.03 3 1 0.04 -0.08 -0.05 0.07 0.00 -0.12 -0.18 0.19 0.15 4 1 0.10 -0.16 -0.14 -0.06 0.12 0.05 -0.13 0.12 0.07 5 6 0.03 0.05 -0.04 -0.02 -0.04 0.04 0.08 -0.10 0.02 6 6 -0.10 -0.09 0.17 -0.08 0.02 0.06 0.12 -0.17 0.03 7 1 -0.07 -0.08 0.17 -0.07 -0.20 0.20 -0.07 0.30 -0.30 8 1 -0.04 -0.07 0.14 -0.17 -0.11 -0.21 0.03 -0.02 0.62 9 6 -0.10 -0.09 0.04 0.06 0.09 -0.05 0.03 -0.01 -0.05 10 1 -0.20 -0.27 -0.45 -0.05 0.33 0.31 -0.13 0.14 0.05 11 1 0.19 0.30 0.00 0.06 -0.35 0.08 -0.16 -0.13 -0.06 12 6 0.02 0.02 -0.02 0.03 -0.03 -0.01 -0.07 0.07 0.01 13 1 0.04 0.05 -0.04 -0.12 0.02 0.13 -0.11 -0.04 0.02 14 1 0.09 0.28 -0.06 0.05 -0.52 0.13 -0.16 -0.08 0.01 15 1 0.02 -0.06 -0.05 -0.01 0.05 0.10 -0.04 0.09 -0.04 16 6 0.11 0.09 0.10 0.02 0.01 0.04 0.02 -0.04 0.00 17 1 0.12 0.05 0.17 0.05 0.04 0.03 -0.11 -0.06 -0.09 18 1 0.01 -0.02 0.05 0.07 0.05 0.05 0.06 0.07 0.08 19 1 0.20 0.11 0.24 -0.01 0.00 -0.02 -0.02 0.03 0.00 20 8 -0.05 0.07 -0.15 0.00 0.05 -0.10 -0.01 0.08 -0.15 21 8 -0.01 0.01 0.04 -0.02 -0.01 0.02 -0.01 0.00 0.03 19 20 21 A A A Frequencies -- 893.4662 932.6505 950.2757 Red. masses -- 1.8965 1.5846 1.4368 Frc consts -- 0.8920 0.8121 0.7645 IR Inten -- 1.3182 10.9575 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.01 -0.02 0.06 0.11 -0.03 0.04 2 1 -0.12 0.06 0.14 0.14 -0.09 -0.17 0.13 -0.36 -0.38 3 1 -0.03 -0.05 0.08 -0.01 0.10 -0.05 -0.33 0.31 0.20 4 1 0.13 -0.20 -0.12 -0.15 0.22 0.13 -0.09 -0.09 -0.24 5 6 0.03 0.09 -0.05 0.04 -0.06 0.05 0.04 0.04 0.07 6 6 0.06 -0.03 0.15 0.07 0.11 0.02 0.00 0.01 0.00 7 1 0.04 -0.04 0.15 0.19 -0.13 0.19 -0.06 -0.02 0.00 8 1 0.09 -0.03 0.12 0.15 0.04 -0.27 -0.01 0.01 0.00 9 6 -0.02 -0.04 -0.08 -0.03 -0.08 -0.01 0.00 0.00 0.00 10 1 -0.16 0.11 0.05 0.19 -0.23 -0.04 0.03 -0.03 0.00 11 1 0.10 -0.29 0.02 0.13 -0.01 0.00 -0.05 0.03 -0.02 12 6 -0.08 0.05 -0.05 -0.07 0.01 -0.05 0.00 0.00 0.01 13 1 -0.27 0.41 0.16 -0.10 0.49 0.04 0.03 -0.03 -0.02 14 1 0.15 -0.30 0.14 0.25 0.21 0.04 -0.01 0.07 -0.02 15 1 0.02 0.00 0.09 0.02 -0.12 0.10 -0.02 -0.01 -0.01 16 6 -0.04 0.01 -0.08 0.01 -0.06 -0.01 -0.11 0.01 -0.05 17 1 -0.07 -0.10 0.04 -0.18 -0.08 -0.16 0.24 0.09 0.17 18 1 -0.26 -0.22 -0.17 0.07 0.12 0.12 -0.14 -0.24 -0.27 19 1 0.12 0.04 0.18 -0.07 0.05 -0.03 -0.04 -0.25 -0.17 20 8 0.03 -0.02 0.08 -0.04 0.02 -0.04 0.00 0.00 -0.02 21 8 0.01 -0.02 -0.02 0.00 0.02 0.00 -0.01 0.02 0.01 22 23 24 A A A Frequencies -- 971.0051 1024.1337 1049.3515 Red. masses -- 1.9679 1.3020 1.9675 Frc consts -- 1.0932 0.8046 1.2765 IR Inten -- 1.7383 1.9394 10.6447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.07 0.04 0.08 -0.04 -0.01 0.00 0.02 2 1 -0.08 -0.01 0.03 -0.23 0.05 0.19 0.03 -0.01 -0.04 3 1 -0.24 0.19 0.24 -0.15 -0.01 0.24 -0.01 0.04 -0.02 4 1 -0.01 -0.08 -0.09 0.20 -0.35 -0.25 -0.05 0.07 0.04 5 6 0.15 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 -0.02 6 6 -0.09 0.03 0.01 -0.01 0.00 0.00 0.07 0.06 0.01 7 1 0.03 -0.05 0.09 0.17 0.07 0.00 0.28 0.05 0.07 8 1 -0.32 -0.13 -0.14 -0.09 -0.03 -0.01 0.33 0.14 -0.11 9 6 -0.07 0.05 0.03 0.00 0.02 0.03 -0.11 -0.05 0.00 10 1 -0.11 0.03 -0.06 -0.03 0.00 -0.04 -0.40 0.00 -0.26 11 1 -0.01 0.10 0.03 0.15 0.01 0.07 0.05 0.11 -0.01 12 6 0.09 -0.08 0.00 0.00 -0.02 -0.04 0.07 0.05 -0.01 13 1 0.09 -0.19 -0.01 -0.08 0.13 0.05 -0.10 -0.22 0.09 14 1 0.07 -0.10 -0.01 0.14 -0.09 0.04 -0.16 -0.50 0.03 15 1 0.02 -0.04 0.05 0.05 -0.04 0.12 -0.12 0.15 -0.18 16 6 0.04 -0.06 -0.10 -0.03 -0.07 0.08 -0.01 -0.02 0.03 17 1 -0.43 -0.28 -0.26 0.10 0.15 -0.10 0.02 0.05 -0.04 18 1 -0.15 0.01 0.07 0.31 0.22 0.14 0.10 0.07 0.05 19 1 0.11 0.24 0.26 -0.27 -0.16 -0.36 -0.09 -0.03 -0.10 20 8 -0.01 -0.01 0.00 -0.02 0.02 -0.02 0.09 -0.11 -0.05 21 8 -0.02 0.02 0.00 0.01 -0.02 -0.01 -0.08 0.07 0.07 25 26 27 A A A Frequencies -- 1074.9139 1079.8586 1109.7999 Red. masses -- 2.6354 1.8022 1.6446 Frc consts -- 1.7941 1.2382 1.1934 IR Inten -- 4.2697 5.0178 10.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.03 -0.04 0.00 0.02 0.00 0.00 -0.05 2 1 -0.11 0.04 0.09 0.01 0.04 0.02 -0.04 0.08 0.09 3 1 -0.07 0.00 0.11 0.02 0.01 -0.04 0.07 -0.10 -0.03 4 1 0.10 -0.17 -0.13 -0.08 0.12 0.09 0.09 -0.06 0.00 5 6 0.01 0.03 0.01 -0.01 -0.05 -0.05 0.00 0.04 0.03 6 6 -0.13 -0.01 -0.02 -0.01 -0.06 -0.07 0.06 0.02 0.09 7 1 -0.37 -0.20 0.03 0.23 0.21 -0.17 -0.19 -0.13 0.12 8 1 -0.09 -0.02 -0.09 -0.31 -0.13 0.10 0.14 0.04 0.04 9 6 0.17 -0.10 0.02 0.01 0.06 0.08 -0.03 0.06 -0.10 10 1 0.40 -0.16 0.17 0.07 -0.03 -0.02 0.00 0.15 0.14 11 1 0.21 -0.18 0.05 0.20 0.07 0.12 -0.45 -0.01 -0.18 12 6 -0.08 0.12 0.05 -0.02 -0.05 -0.07 0.00 -0.08 0.02 13 1 -0.02 0.13 -0.01 -0.12 0.24 0.06 0.11 -0.18 -0.08 14 1 -0.23 0.17 -0.02 0.31 0.05 0.04 0.08 0.44 -0.08 15 1 -0.21 0.05 -0.27 0.03 -0.29 0.43 0.04 -0.32 0.39 16 6 0.02 -0.04 -0.02 0.00 0.08 0.01 -0.02 -0.04 0.01 17 1 -0.15 -0.08 -0.14 0.17 0.06 0.19 -0.04 0.01 -0.07 18 1 0.02 0.07 0.09 -0.09 -0.14 -0.14 0.05 0.05 0.04 19 1 -0.02 0.08 0.02 0.12 -0.04 0.08 -0.09 -0.02 -0.09 20 8 0.09 -0.11 -0.07 0.08 -0.07 -0.03 0.05 -0.06 -0.05 21 8 -0.07 0.09 0.08 -0.06 0.08 0.04 -0.04 0.05 0.03 28 29 30 A A A Frequencies -- 1137.6010 1197.6713 1233.9104 Red. masses -- 1.3383 1.9628 1.9666 Frc consts -- 1.0204 1.6588 1.7642 IR Inten -- 4.6559 40.9326 11.3649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.06 0.04 -0.06 -0.05 -0.05 -0.05 2 1 0.08 -0.09 -0.12 -0.14 0.22 0.24 0.10 0.14 0.04 3 1 -0.03 0.08 -0.01 0.11 -0.21 0.00 0.20 -0.17 -0.19 4 1 -0.07 0.04 -0.02 0.15 -0.03 0.11 0.08 0.06 0.17 5 6 -0.02 0.06 -0.02 0.12 -0.12 0.10 0.12 0.14 0.12 6 6 -0.04 -0.01 -0.04 0.01 0.07 0.00 0.02 -0.05 -0.05 7 1 -0.16 -0.06 -0.04 0.12 -0.06 0.11 -0.49 -0.15 -0.11 8 1 0.23 0.13 0.01 -0.24 -0.09 -0.13 0.03 0.04 0.18 9 6 0.06 -0.03 0.04 -0.03 -0.09 -0.03 -0.03 0.04 0.11 10 1 -0.20 0.05 -0.11 0.16 -0.17 0.02 0.13 -0.13 -0.03 11 1 0.15 -0.03 0.06 0.03 -0.04 -0.04 -0.09 0.31 0.03 12 6 -0.01 0.09 -0.04 0.03 0.11 0.00 0.02 -0.01 -0.07 13 1 -0.22 -0.34 0.10 -0.13 -0.39 0.08 -0.12 0.19 0.08 14 1 -0.03 0.05 -0.02 -0.18 -0.01 -0.05 0.13 -0.34 0.06 15 1 0.27 -0.06 0.67 0.20 0.10 0.29 0.00 0.04 -0.07 16 6 0.02 -0.03 0.00 -0.06 0.06 -0.02 -0.04 -0.04 -0.02 17 1 -0.10 -0.04 -0.11 0.13 0.03 0.19 -0.10 -0.03 -0.11 18 1 0.04 0.08 0.08 -0.12 -0.19 -0.21 -0.03 -0.05 -0.04 19 1 -0.03 0.07 0.01 0.07 -0.17 -0.02 -0.13 -0.07 -0.17 20 8 -0.01 0.01 0.02 -0.01 0.03 -0.03 -0.01 0.00 -0.03 21 8 -0.01 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.01 31 32 33 A A A Frequencies -- 1255.9341 1279.9523 1321.9972 Red. masses -- 1.7010 1.5777 1.7649 Frc consts -- 1.5809 1.5229 1.8173 IR Inten -- 4.0820 5.9211 4.7920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.00 -0.04 0.04 0.00 -0.02 -0.02 2 1 0.12 0.11 0.01 0.11 -0.02 -0.07 0.07 -0.08 -0.15 3 1 0.10 0.00 -0.17 -0.03 0.14 -0.08 0.17 -0.13 -0.11 4 1 -0.08 0.17 0.18 -0.14 0.13 0.03 0.07 -0.15 -0.08 5 6 0.17 0.08 -0.07 0.01 0.09 -0.14 -0.09 0.13 0.16 6 6 -0.03 0.01 0.00 0.03 -0.02 0.07 0.05 -0.02 -0.03 7 1 0.06 0.02 0.01 0.06 0.04 0.05 0.43 0.28 -0.12 8 1 -0.23 -0.11 -0.05 -0.45 -0.23 0.06 -0.36 -0.17 0.06 9 6 0.05 -0.03 -0.03 -0.04 -0.01 -0.03 -0.06 0.00 -0.05 10 1 -0.49 0.23 -0.15 0.54 -0.27 0.17 0.04 -0.04 0.01 11 1 0.27 -0.26 0.08 -0.19 0.05 -0.09 0.37 -0.22 0.10 12 6 -0.04 -0.03 0.07 0.04 0.06 -0.02 0.01 0.01 0.04 13 1 0.13 0.01 -0.08 -0.10 -0.16 0.07 0.06 -0.14 -0.03 14 1 -0.06 0.27 -0.02 -0.09 -0.12 -0.03 -0.06 0.11 -0.02 15 1 -0.08 -0.05 -0.10 0.07 0.06 0.06 0.03 -0.03 0.02 16 6 -0.06 -0.02 0.04 -0.02 -0.04 0.04 0.04 -0.04 -0.03 17 1 0.07 0.13 -0.05 0.07 0.12 -0.08 -0.18 -0.12 -0.11 18 1 0.12 -0.03 -0.09 0.15 0.09 0.05 -0.17 -0.01 0.10 19 1 -0.15 -0.15 -0.21 -0.12 0.00 -0.09 -0.08 0.14 -0.04 20 8 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.03 21 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1362.1645 1398.8612 1408.7309 Red. masses -- 1.4559 1.3692 1.3853 Frc consts -- 1.5917 1.5786 1.6198 IR Inten -- 9.3954 1.9439 24.3472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.04 0.01 0.02 -0.02 0.05 0.05 2 1 0.05 0.03 -0.03 0.14 0.00 -0.17 0.01 -0.14 -0.20 3 1 0.04 -0.01 -0.04 0.13 -0.08 -0.08 0.18 -0.09 -0.05 4 1 0.02 -0.02 0.03 0.11 -0.15 0.02 0.01 -0.18 -0.13 5 6 0.07 0.00 -0.02 0.04 0.03 0.02 -0.02 -0.05 -0.06 6 6 -0.09 -0.07 0.01 -0.12 -0.04 0.02 0.04 0.02 0.00 7 1 0.14 0.06 -0.01 0.58 0.25 0.04 -0.23 -0.11 0.01 8 1 0.58 0.24 0.07 0.18 0.06 -0.08 -0.03 -0.01 0.01 9 6 -0.10 0.08 -0.05 0.09 -0.03 0.01 -0.02 0.01 0.00 10 1 0.43 -0.12 0.19 0.01 0.04 0.05 0.01 0.00 0.02 11 1 0.41 -0.21 0.14 -0.52 0.18 -0.19 0.11 0.00 0.03 12 6 0.01 0.00 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 13 1 0.12 -0.14 -0.08 -0.05 0.08 0.02 0.00 -0.01 0.01 14 1 0.07 0.02 0.03 0.01 -0.05 0.00 -0.01 0.01 -0.01 15 1 0.00 0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 6 -0.02 0.00 0.01 0.01 0.01 0.02 0.08 0.07 0.10 17 1 0.02 0.03 0.00 -0.11 0.00 -0.11 -0.42 -0.04 -0.26 18 1 0.06 -0.01 -0.06 -0.06 -0.13 -0.08 -0.18 -0.43 -0.25 19 1 0.01 -0.06 0.00 -0.06 -0.01 -0.10 -0.13 -0.17 -0.40 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.9751 1460.1441 1477.9076 Red. masses -- 1.2673 1.1099 1.0900 Frc consts -- 1.5161 1.3941 1.4027 IR Inten -- 12.0240 2.1004 1.1501 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 -0.07 -0.01 0.01 0.00 0.02 0.01 0.00 2 1 -0.18 0.17 0.46 0.04 0.00 -0.05 -0.27 -0.23 -0.01 3 1 -0.36 0.22 0.13 0.02 -0.02 0.00 0.11 -0.21 0.08 4 1 -0.18 0.42 0.13 0.04 -0.05 0.00 -0.16 0.19 -0.03 5 6 -0.01 0.02 0.03 -0.01 0.00 0.00 0.00 0.02 0.01 6 6 -0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.02 7 1 0.18 0.04 0.02 0.00 -0.09 0.06 0.11 -0.10 0.08 8 1 0.05 0.03 0.05 -0.08 0.00 0.07 -0.06 0.03 0.16 9 6 0.01 0.01 0.00 0.01 0.00 0.02 0.00 -0.06 -0.02 10 1 0.04 -0.03 -0.03 0.02 -0.16 -0.27 -0.07 0.22 0.42 11 1 -0.04 -0.05 0.00 -0.19 -0.23 0.02 0.19 0.44 -0.10 12 6 -0.01 0.00 0.00 -0.07 0.05 0.00 -0.03 0.02 0.00 13 1 0.03 -0.02 -0.03 0.36 -0.25 -0.40 0.12 -0.10 -0.15 14 1 0.04 -0.01 0.02 0.50 -0.20 0.30 0.17 -0.08 0.11 15 1 -0.01 0.01 0.00 -0.10 0.12 0.07 0.03 -0.06 -0.03 16 6 0.05 0.02 0.04 0.00 0.00 0.00 -0.02 -0.01 0.01 17 1 -0.22 -0.04 -0.14 0.01 0.01 0.00 -0.04 0.08 -0.14 18 1 -0.17 -0.23 -0.08 0.01 0.00 0.00 0.20 -0.02 -0.14 19 1 -0.12 -0.02 -0.23 0.00 0.01 0.01 0.09 -0.03 0.14 20 8 0.00 0.00 -0.01 0.01 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 40 41 42 A A A Frequencies -- 1483.3787 1493.5049 1499.0701 Red. masses -- 1.0755 1.0493 1.0709 Frc consts -- 1.3943 1.3790 1.4178 IR Inten -- 3.2319 0.6657 5.8111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.00 0.02 -0.03 0.00 0.02 0.02 2 1 0.23 0.23 0.05 -0.05 -0.17 -0.20 -0.20 -0.17 -0.02 3 1 -0.10 0.24 -0.11 -0.09 -0.30 0.35 0.16 -0.14 -0.02 4 1 0.10 -0.16 -0.01 0.18 0.16 0.31 -0.16 0.09 -0.09 5 6 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.03 0.00 -0.02 6 6 0.01 0.00 0.02 0.00 -0.01 0.02 -0.02 0.01 -0.04 7 1 -0.10 0.10 -0.08 -0.12 0.15 -0.12 0.17 -0.32 0.23 8 1 0.02 -0.05 -0.15 0.05 -0.06 -0.21 -0.02 0.14 0.38 9 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.05 0.17 0.33 0.01 -0.02 -0.02 0.01 -0.02 -0.06 11 1 0.18 0.35 -0.06 0.02 -0.03 0.02 -0.07 -0.07 0.00 12 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.11 -0.09 -0.13 0.01 -0.01 -0.01 -0.04 0.03 0.04 14 1 0.16 -0.06 0.09 0.01 0.00 0.01 -0.07 -0.01 -0.03 15 1 0.00 -0.02 0.00 -0.01 0.01 0.01 0.09 -0.12 -0.08 16 6 0.03 0.00 -0.01 0.01 -0.03 0.01 0.02 -0.01 -0.02 17 1 0.11 -0.10 0.23 0.25 0.27 -0.16 0.19 -0.06 0.24 18 1 -0.34 0.04 0.24 -0.20 -0.17 -0.01 -0.37 0.06 0.28 19 1 -0.19 0.10 -0.22 -0.23 0.40 0.02 -0.23 0.16 -0.22 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1503.3005 1505.4735 1518.5223 Red. masses -- 1.0754 1.0608 1.0564 Frc consts -- 1.4319 1.4165 1.4353 IR Inten -- 10.7282 9.8050 8.2793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.03 2 1 0.26 0.18 -0.06 -0.25 -0.16 0.07 0.09 -0.09 -0.22 3 1 -0.16 0.12 0.04 0.17 -0.10 -0.07 -0.17 -0.22 0.36 4 1 0.22 -0.13 0.13 -0.22 0.11 -0.15 0.25 0.13 0.37 5 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.03 -0.03 6 6 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.14 -0.33 0.21 -0.06 0.15 -0.10 0.04 -0.03 0.03 8 1 -0.09 0.11 0.39 0.04 -0.05 -0.18 -0.04 0.00 0.06 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 10 1 -0.02 0.05 0.08 0.01 -0.01 0.02 0.01 0.01 0.04 11 1 0.08 0.07 -0.01 0.00 0.03 -0.01 0.03 0.02 0.00 12 6 0.01 -0.03 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 13 1 -0.03 0.07 0.05 0.00 0.06 0.01 0.00 0.00 0.00 14 1 -0.03 0.12 -0.06 0.05 0.13 -0.03 0.00 0.02 -0.01 15 1 -0.30 0.39 0.19 -0.44 0.59 0.30 -0.05 0.05 0.03 16 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 17 1 0.07 0.15 -0.15 0.01 -0.08 0.12 -0.22 -0.34 0.28 18 1 0.02 -0.10 -0.09 -0.08 0.06 0.10 0.04 0.20 0.15 19 1 -0.03 0.15 0.10 -0.03 -0.04 -0.09 0.12 -0.37 -0.17 20 8 0.02 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3027.5605 3052.4651 3056.7890 Red. masses -- 1.0684 1.0364 1.0470 Frc consts -- 5.7698 5.6895 5.7641 IR Inten -- 19.7206 14.5510 20.3313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.02 2 1 0.00 0.00 0.00 0.06 -0.08 0.07 -0.23 0.28 -0.24 3 1 -0.01 -0.01 -0.01 -0.07 -0.06 -0.06 0.28 0.22 0.25 4 1 0.00 0.00 0.00 0.07 0.06 -0.06 -0.25 -0.22 0.24 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 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 7 1 -0.02 0.03 0.05 -0.03 0.08 0.12 -0.12 0.28 0.43 8 1 0.05 -0.12 0.04 0.04 -0.10 0.03 0.15 -0.34 0.10 9 6 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.45 0.74 -0.38 -0.01 -0.02 0.01 -0.02 -0.03 0.02 11 1 -0.07 0.05 0.26 0.01 -0.01 -0.03 0.03 -0.03 -0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.24 -0.33 -0.23 0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 -0.24 0.41 -0.41 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 -0.41 -0.23 0.29 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3060.9102 3093.7482 3100.3925 Red. masses -- 1.0490 1.0875 1.0615 Frc consts -- 5.7905 6.1324 6.0118 IR Inten -- 17.6350 10.0459 11.3379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 -0.24 0.21 -0.02 0.03 -0.02 -0.01 0.01 -0.01 3 1 -0.25 -0.20 -0.23 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 1 0.23 0.20 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.05 -0.01 0.03 0.00 -0.01 0.02 0.00 7 1 -0.13 0.30 0.47 0.03 -0.06 -0.10 0.03 -0.06 -0.10 8 1 0.15 -0.34 0.10 0.15 -0.34 0.11 0.10 -0.23 0.08 9 6 0.00 0.01 0.01 0.02 0.00 -0.07 0.01 0.01 -0.02 10 1 -0.03 -0.05 0.03 -0.11 -0.19 0.08 -0.07 -0.11 0.05 11 1 0.03 -0.03 -0.11 -0.17 0.19 0.73 -0.06 0.06 0.24 12 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.02 13 1 0.01 0.00 0.01 0.12 -0.02 0.15 -0.37 0.05 -0.44 14 1 0.00 0.00 0.00 0.13 -0.08 -0.33 -0.25 0.16 0.63 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 0.10 0.07 -0.01 0.01 0.01 -0.01 0.01 0.01 18 1 0.07 -0.11 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.13 0.07 -0.09 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3104.5017 3127.7684 3137.3511 Red. masses -- 1.0999 1.1020 1.1025 Frc consts -- 6.2455 6.3521 6.3940 IR Inten -- 31.1358 11.5967 21.2138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 -0.03 -0.04 2 1 0.00 0.00 0.00 -0.07 0.08 -0.07 0.23 -0.30 0.24 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.50 0.41 0.47 4 1 -0.04 -0.03 0.03 0.10 0.08 -0.09 0.22 0.20 -0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 0.28 0.46 0.00 0.01 0.01 0.00 0.01 0.01 8 1 -0.25 0.58 -0.20 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.06 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.10 0.11 0.44 0.00 0.00 0.01 -0.01 0.01 0.04 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 0.01 -0.09 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.03 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.07 -0.06 0.01 0.00 0.00 17 1 0.02 -0.03 -0.02 0.11 -0.14 -0.12 -0.04 0.06 0.04 18 1 0.00 0.00 0.00 0.28 -0.46 0.47 -0.01 0.01 -0.01 19 1 0.01 0.01 -0.01 -0.47 -0.26 0.32 -0.02 -0.01 0.02 20 8 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 55 56 57 A A A Frequencies -- 3140.6259 3144.3363 3191.0279 Red. masses -- 1.1024 1.1025 1.1120 Frc consts -- 6.4068 6.4222 6.6714 IR Inten -- 20.3498 16.6741 13.2818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.06 0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.36 0.42 -0.36 -0.01 0.02 -0.01 0.00 0.00 0.00 3 1 0.02 0.00 0.03 -0.04 -0.04 -0.04 0.00 0.00 0.00 4 1 0.45 0.37 -0.41 -0.04 -0.03 0.04 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 -0.01 0.01 0.02 -0.01 0.01 0.03 0.00 0.01 0.01 8 1 -0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 -0.07 0.59 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.14 0.54 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 -0.02 0.01 0.07 -0.04 -0.05 0.00 0.00 0.00 17 1 -0.03 0.05 0.03 -0.41 0.59 0.42 0.00 0.00 0.00 18 1 -0.06 0.10 -0.10 -0.06 0.11 -0.13 0.00 0.00 0.00 19 1 0.08 0.04 -0.05 -0.37 -0.23 0.26 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 637.793261058.645051270.08627 X 0.99999 -0.00048 0.00451 Y 0.00018 0.99780 0.06627 Z -0.00453 -0.06627 0.99779 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13580 0.08182 0.06820 Rotational constants (GHZ): 2.82966 1.70477 1.42096 1 imaginary frequencies ignored. Zero-point vibrational energy 471233.6 (Joules/Mol) 112.62754 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.59 310.91 318.74 327.34 377.25 (Kelvin) 431.38 484.52 536.22 558.71 627.92 670.46 760.39 826.52 886.68 1050.23 1204.10 1265.08 1285.50 1341.87 1367.23 1397.06 1473.50 1509.78 1546.56 1553.67 1596.75 1636.75 1723.18 1775.32 1807.01 1841.56 1902.06 1959.85 2012.65 2026.85 2050.22 2100.82 2126.38 2134.25 2148.82 2156.82 2162.91 2166.04 2184.81 4355.98 4391.81 4398.03 4403.96 4451.21 4460.77 4466.68 4500.16 4513.94 4518.65 4523.99 4591.17 Zero-point correction= 0.179483 (Hartree/Particle) Thermal correction to Energy= 0.188321 Thermal correction to Enthalpy= 0.189266 Thermal correction to Gibbs Free Energy= 0.146364 Sum of electronic and zero-point Energies= -386.597784 Sum of electronic and thermal Energies= -386.588946 Sum of electronic and thermal Enthalpies= -386.588002 Sum of electronic and thermal Free Energies= -386.630904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.173 34.763 90.295 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.241 Vibrational 116.396 28.802 20.488 Vibration 1 0.605 1.945 3.353 Vibration 2 0.645 1.817 1.992 Vibration 3 0.648 1.808 1.946 Vibration 4 0.651 1.799 1.898 Vibration 5 0.670 1.742 1.647 Vibration 6 0.692 1.674 1.418 Vibration 7 0.717 1.602 1.227 Vibration 8 0.744 1.528 1.069 Vibration 9 0.756 1.495 1.007 Vibration 10 0.797 1.391 0.838 Vibration 11 0.823 1.325 0.749 Vibration 12 0.883 1.187 0.591 Vibration 13 0.931 1.086 0.496 Vibration 14 0.976 0.997 0.423 Q Log10(Q) Ln(Q) Total Bot 0.475947D-67 -67.322442 -155.015650 Total V=0 0.171403D+16 15.234019 35.077625 Vib (Bot) 0.144147D-80 -80.841193 -186.143727 Vib (Bot) 1 0.194585D+01 0.289109 0.665699 Vib (Bot) 2 0.916859D+00 -0.037697 -0.086801 Vib (Bot) 3 0.892289D+00 -0.049494 -0.113965 Vib (Bot) 4 0.866636D+00 -0.062163 -0.143136 Vib (Bot) 5 0.739958D+00 -0.130793 -0.301161 Vib (Bot) 6 0.634360D+00 -0.197664 -0.455138 Vib (Bot) 7 0.552518D+00 -0.257654 -0.593270 Vib (Bot) 8 0.487599D+00 -0.311937 -0.718262 Vib (Bot) 9 0.462880D+00 -0.334531 -0.770287 Vib (Bot) 10 0.397226D+00 -0.400962 -0.923250 Vib (Bot) 11 0.363185D+00 -0.439873 -1.012844 Vib (Bot) 12 0.303035D+00 -0.518507 -1.193907 Vib (Bot) 13 0.266731D+00 -0.573927 -1.321516 Vib (Bot) 14 0.238231D+00 -0.623003 -1.434516 Vib (V=0) 0.519119D+02 1.715267 3.949549 Vib (V=0) 1 0.250906D+01 0.399512 0.919909 Vib (V=0) 2 0.154433D+01 0.188741 0.434592 Vib (V=0) 3 0.152283D+01 0.182651 0.420570 Vib (V=0) 4 0.150053D+01 0.176244 0.405818 Vib (V=0) 5 0.139305D+01 0.143967 0.331496 Vib (V=0) 6 0.130772D+01 0.116515 0.268286 Vib (V=0) 7 0.124517D+01 0.095228 0.219271 Vib (V=0) 8 0.119839D+01 0.078599 0.180981 Vib (V=0) 9 0.118136D+01 0.072384 0.166670 Vib (V=0) 10 0.113858D+01 0.056365 0.129785 Vib (V=0) 11 0.111798D+01 0.048435 0.111526 Vib (V=0) 12 0.108466D+01 0.035295 0.081269 Vib (V=0) 13 0.106670D+01 0.028041 0.064567 Vib (V=0) 14 0.105385D+01 0.022780 0.052454 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.331496D+06 5.520478 12.711371 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002240 -0.000008075 0.000008258 2 1 -0.000001517 0.000001702 0.000000190 3 1 -0.000000118 -0.000002003 0.000004978 4 1 -0.000004097 -0.000003589 0.000000588 5 6 -0.000002965 0.000009270 -0.000023558 6 6 0.000000639 0.000003730 0.000012242 7 1 0.000000058 0.000000297 -0.000002527 8 1 0.000000691 0.000003850 -0.000003601 9 6 -0.000004728 -0.000011859 -0.000002393 10 1 0.000000089 0.000007838 0.000005383 11 1 -0.000001710 -0.000001270 0.000004494 12 6 0.000007151 -0.000002947 0.000002373 13 1 0.000001982 -0.000001364 0.000002396 14 1 -0.000007878 -0.000008960 -0.000003232 15 1 0.000018062 0.000028423 -0.000001079 16 6 0.000001601 -0.000005273 0.000003394 17 1 0.000001389 -0.000001331 -0.000003591 18 1 -0.000002378 0.000002270 -0.000002330 19 1 -0.000001231 -0.000003325 -0.000000775 20 8 0.000020983 -0.000014859 -0.000005909 21 8 -0.000028262 0.000007476 0.000004698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028423 RMS 0.000008320 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037602 RMS 0.000011534 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22681 0.00230 0.00308 0.00324 0.00438 Eigenvalues --- 0.01523 0.03048 0.03842 0.03923 0.04000 Eigenvalues --- 0.04262 0.04381 0.04466 0.04532 0.04618 Eigenvalues --- 0.05062 0.05622 0.07082 0.07225 0.07751 Eigenvalues --- 0.08500 0.08589 0.11113 0.12173 0.12218 Eigenvalues --- 0.12565 0.12797 0.13720 0.14361 0.14859 Eigenvalues --- 0.15169 0.15545 0.18476 0.20862 0.23527 Eigenvalues --- 0.25315 0.26877 0.27416 0.28367 0.28974 Eigenvalues --- 0.32215 0.32907 0.33301 0.33469 0.33954 Eigenvalues --- 0.34055 0.34175 0.34306 0.34367 0.34452 Eigenvalues --- 0.34748 0.34823 0.34889 0.35418 0.63223 Eigenvalues --- 0.85394 1.50244 Eigenvectors required to have negative eigenvalues: R16 R20 D44 D41 A21 1 0.92562 -0.18764 0.09130 -0.08809 -0.08763 D43 D29 D42 R13 A15 1 -0.07779 -0.06931 0.06889 0.06731 -0.06523 Angle between quadratic step and forces= 83.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037462 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R2 2.05916 0.00000 0.00000 -0.00001 -0.00001 2.05915 R3 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05854 R4 2.87653 0.00000 0.00000 -0.00001 -0.00001 2.87652 R5 2.91137 0.00001 0.00000 -0.00001 -0.00001 2.91136 R6 2.87296 0.00000 0.00000 0.00000 0.00000 2.87296 R7 2.73009 0.00001 0.00000 -0.00003 -0.00003 2.73006 R8 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06311 R9 2.06138 0.00000 0.00000 -0.00001 -0.00001 2.06137 R10 2.90065 0.00000 0.00000 -0.00001 -0.00001 2.90064 R11 2.06876 0.00000 0.00000 -0.00002 -0.00002 2.06874 R12 2.06049 0.00000 0.00000 -0.00002 -0.00002 2.06047 R13 2.84340 -0.00001 0.00000 0.00003 0.00003 2.84343 R14 2.05138 0.00000 0.00000 0.00000 0.00000 2.05137 R15 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R16 2.19063 -0.00003 0.00000 0.00016 0.00016 2.19078 R17 2.05728 0.00000 0.00000 -0.00001 -0.00001 2.05727 R18 2.06148 0.00000 0.00000 -0.00001 -0.00001 2.06147 R19 2.05936 0.00000 0.00000 -0.00001 -0.00001 2.05935 R20 2.61550 0.00003 0.00000 0.00003 0.00003 2.61553 A1 1.89590 0.00000 0.00000 0.00000 0.00000 1.89591 A2 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A3 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91531 A4 1.89072 0.00000 0.00000 0.00000 0.00000 1.89072 A5 1.94366 0.00000 0.00000 0.00002 0.00002 1.94368 A6 1.92334 0.00000 0.00000 -0.00001 -0.00001 1.92332 A7 1.94320 -0.00002 0.00000 -0.00004 -0.00004 1.94316 A8 1.94156 0.00001 0.00000 -0.00003 -0.00003 1.94154 A9 1.78776 0.00000 0.00000 0.00007 0.00007 1.78782 A10 1.93786 0.00000 0.00000 -0.00008 -0.00008 1.93778 A11 1.92834 0.00003 0.00000 0.00006 0.00006 1.92840 A12 1.92002 -0.00001 0.00000 0.00003 0.00003 1.92005 A13 1.90996 -0.00001 0.00000 0.00003 0.00003 1.90999 A14 1.87520 -0.00002 0.00000 -0.00008 -0.00008 1.87512 A15 1.99232 0.00003 0.00000 0.00003 0.00003 1.99235 A16 1.85968 0.00001 0.00000 0.00004 0.00004 1.85972 A17 1.89925 0.00000 0.00000 0.00001 0.00001 1.89926 A18 1.92285 -0.00002 0.00000 -0.00003 -0.00003 1.92282 A19 1.90383 0.00000 0.00000 -0.00005 -0.00005 1.90377 A20 1.92394 -0.00001 0.00000 0.00001 0.00001 1.92395 A21 1.95762 0.00002 0.00000 0.00000 0.00000 1.95762 A22 1.85674 0.00000 0.00000 0.00005 0.00005 1.85679 A23 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 A24 1.91953 0.00000 0.00000 0.00005 0.00005 1.91958 A25 2.04679 0.00000 0.00000 -0.00008 -0.00008 2.04672 A26 2.01435 -0.00001 0.00000 -0.00008 -0.00008 2.01427 A27 1.98278 0.00000 0.00000 -0.00011 -0.00011 1.98267 A28 1.92246 0.00000 0.00000 -0.00001 -0.00001 1.92245 A29 1.92176 0.00000 0.00000 -0.00002 -0.00002 1.92174 A30 1.93031 0.00000 0.00000 0.00002 0.00002 1.93033 A31 1.89436 0.00000 0.00000 0.00000 0.00000 1.89436 A32 1.89828 0.00000 0.00000 0.00002 0.00002 1.89829 A33 1.89597 0.00000 0.00000 0.00000 0.00000 1.89597 A34 1.93346 0.00004 0.00000 0.00001 0.00001 1.93347 A35 1.79499 0.00003 0.00000 0.00003 0.00003 1.79502 D1 -1.18409 0.00001 0.00000 -0.00042 -0.00042 -1.18451 D2 0.98742 0.00000 0.00000 -0.00057 -0.00057 0.98685 D3 3.03803 -0.00001 0.00000 -0.00050 -0.00050 3.03753 D4 0.91580 0.00001 0.00000 -0.00040 -0.00040 0.91540 D5 3.08731 0.00000 0.00000 -0.00056 -0.00056 3.08676 D6 -1.14526 -0.00001 0.00000 -0.00049 -0.00049 -1.14575 D7 3.01452 0.00001 0.00000 -0.00040 -0.00040 3.01412 D8 -1.09715 0.00000 0.00000 -0.00056 -0.00056 -1.09771 D9 0.95346 -0.00001 0.00000 -0.00049 -0.00049 0.95297 D10 2.74329 0.00000 0.00000 0.00015 0.00015 2.74344 D11 0.73078 0.00000 0.00000 0.00013 0.00013 0.73091 D12 -1.40687 0.00001 0.00000 0.00020 0.00020 -1.40667 D13 0.56970 0.00000 0.00000 0.00027 0.00027 0.56997 D14 -1.44281 0.00000 0.00000 0.00025 0.00025 -1.44256 D15 2.70272 0.00002 0.00000 0.00033 0.00033 2.70304 D16 -1.56559 0.00000 0.00000 0.00024 0.00024 -1.56535 D17 2.70509 0.00001 0.00000 0.00022 0.00022 2.70531 D18 0.56743 0.00002 0.00000 0.00030 0.00030 0.56773 D19 2.99164 0.00001 0.00000 -0.00014 -0.00014 2.99150 D20 -1.20292 0.00001 0.00000 -0.00016 -0.00016 -1.20308 D21 0.89269 0.00001 0.00000 -0.00016 -0.00016 0.89253 D22 -1.11703 -0.00001 0.00000 -0.00026 -0.00026 -1.11729 D23 0.97160 -0.00001 0.00000 -0.00029 -0.00029 0.97131 D24 3.06721 -0.00002 0.00000 -0.00029 -0.00029 3.06692 D25 1.02308 0.00001 0.00000 -0.00022 -0.00022 1.02286 D26 3.11171 0.00001 0.00000 -0.00025 -0.00025 3.11146 D27 -1.07586 0.00001 0.00000 -0.00024 -0.00024 -1.07611 D28 3.06167 0.00002 0.00000 -0.00017 -0.00017 3.06150 D29 0.99011 0.00003 0.00000 -0.00019 -0.00019 0.98992 D30 -1.15560 0.00002 0.00000 -0.00015 -0.00015 -1.15575 D31 2.73136 -0.00001 0.00000 0.00033 0.00033 2.73169 D32 0.69873 -0.00001 0.00000 0.00030 0.00030 0.69902 D33 -1.44654 -0.00001 0.00000 0.00023 0.00023 -1.44631 D34 -1.41295 0.00000 0.00000 0.00040 0.00040 -1.41255 D35 2.83761 0.00001 0.00000 0.00036 0.00036 2.83797 D36 0.69234 0.00000 0.00000 0.00029 0.00029 0.69264 D37 0.61995 0.00000 0.00000 0.00043 0.00043 0.62039 D38 -1.41268 0.00000 0.00000 0.00040 0.00040 -1.41228 D39 2.72524 0.00000 0.00000 0.00033 0.00033 2.72558 D40 2.72867 0.00000 0.00000 -0.00068 -0.00068 2.72799 D41 -1.14511 -0.00001 0.00000 -0.00106 -0.00106 -1.14617 D42 -1.44655 0.00000 0.00000 -0.00078 -0.00078 -1.44732 D43 0.96286 -0.00001 0.00000 -0.00117 -0.00117 0.96170 D44 0.58092 0.00000 0.00000 -0.00072 -0.00072 0.58020 D45 2.99033 -0.00001 0.00000 -0.00111 -0.00111 2.98922 D46 -1.45937 -0.00001 0.00000 0.00009 0.00009 -1.45928 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-2.008688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5222 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5406 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5203 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4447 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.535 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5047 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0855 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0877 -DE/DX = 0.0 ! ! R16 R(15,21) 1.1592 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0887 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0909 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0898 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3841 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6273 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.513 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7398 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3301 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.3636 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1992 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3371 -DE/DX = 0.0 ! ! A8 A(1,5,16) 111.2433 -DE/DX = 0.0 ! ! A9 A(1,5,20) 102.4309 -DE/DX = 0.0 ! ! A10 A(6,5,16) 111.0314 -DE/DX = 0.0 ! ! A11 A(6,5,20) 110.486 -DE/DX = 0.0 ! ! A12 A(16,5,20) 110.0089 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.4328 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4408 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.1513 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.552 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8187 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1712 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0812 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.2337 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.1632 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3833 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.8156 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9812 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.2726 -DE/DX = 0.0 ! ! A26 A(9,12,14) 115.4139 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.6048 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.149 -DE/DX = 0.0 ! ! A29 A(5,16,18) 110.1087 -DE/DX = 0.0 ! ! A30 A(5,16,19) 110.5988 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.5389 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.7633 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.631 -DE/DX = 0.0 ! ! A34 A(5,20,21) 110.7794 -DE/DX = 0.0 ! ! A35 A(15,21,20) 102.8453 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -67.8434 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 56.5751 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 174.0665 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 52.4716 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) 176.8901 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -65.6185 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 172.7193 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -62.8622 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 54.6292 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 157.1791 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 41.8708 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -80.6079 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 32.6413 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -82.667 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 154.8543 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -89.7016 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 154.9901 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 32.5115 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 171.4081 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -68.9223 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 51.1473 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -64.0011 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 55.6685 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 175.7382 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 58.6183 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 178.2878 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -61.6425 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) 175.4209 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 56.7291 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -66.2113 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 156.4952 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 40.034 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -82.8805 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -80.9559 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 162.5829 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 39.6684 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 35.5207 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -80.9405 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 156.145 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 156.3412 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -65.6098 -DE/DX = 0.0 ! ! D42 D(10,9,12,13) -82.8809 -DE/DX = 0.0 ! ! D43 D(10,9,12,14) 55.168 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) 33.2842 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 171.3332 -DE/DX = 0.0 ! ! D46 D(5,20,21,15) -83.6158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE357\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\29-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M002\\0,2\C,1.6470198142,-1.0584040379,-0.8860782364\H,2.232135 1446,-1.7630794818,-0.2960754738\H,0.9702048522,-1.6205290758,-1.52896 3836\H,2.3267575426,-0.4890313136,-1.5188675997\C,0.8829421464,-0.1226 093938,0.0399628371\C,-0.2128130917,-0.8756629587,0.8182768992\H,-0.45 82741548,-0.3224684236,1.7269376989\H,0.210316111,-1.8284714145,1.1392 686616\C,-1.5016988273,-1.1114316679,0.0187290873\H,-2.0342804668,-1.9 686461153,0.4429861689\H,-1.2631089452,-1.3768239938,-1.0115797777\C,- 2.4121588913,0.0862537943,0.043516655\H,-3.1243236458,0.1866212898,-0. 7695929429\H,-2.8249013412,0.338749646,1.0176408755\H,-1.5346175315,1. 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SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 5 days 23 hours 7 minutes 41.3 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 08:58:40 2018.