Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496742/Gau-23981.inp" -scrdir="/scratch/9496742/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24007. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r033-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M033 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.99203 -1.7101 -0.53488 6 -3.00244 -0.62556 -0.70327 1 -2.96711 -0.45814 -1.78516 1 -3.94796 -0.2277 -0.32255 6 -1.81987 0.05304 0.00384 6 -0.4915 -0.57781 -0.48164 1 -0.43669 -0.48421 -1.57472 1 -0.54161 -1.65685 -0.26994 6 0.77665 0.00791 0.15473 1 0.66676 0.03112 1.24415 1 0.93962 1.03604 -0.18399 6 2.00716 -0.80984 -0.21472 1 1.96799 -1.82507 0.19248 1 2.17789 -0.84831 -1.29457 6 -1.85945 1.56759 -0.2167 1 -1.69662 1.8119 -1.27155 1 -1.09444 2.06965 0.38082 1 -2.83349 1.9627 0.08609 8 -1.94773 -0.11936 1.43083 1 -2.09932 -1.05536 1.62106 8 3.2152 -0.24868 0.38929 8 3.63174 0.82584 -0.2627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5359 estimate D2E/DX2 ! ! R5 R(5,6) 1.5486 estimate D2E/DX2 ! ! R6 R(5,15) 1.531 estimate D2E/DX2 ! ! R7 R(5,19) 1.443 estimate D2E/DX2 ! ! R8 R(6,7) 1.0985 estimate D2E/DX2 ! ! R9 R(6,8) 1.1007 estimate D2E/DX2 ! ! R10 R(6,9) 1.535 estimate D2E/DX2 ! ! R11 R(9,10) 1.0952 estimate D2E/DX2 ! ! R12 R(9,11) 1.0947 estimate D2E/DX2 ! ! R13 R(9,12) 1.5229 estimate D2E/DX2 ! ! R14 R(12,13) 1.0945 estimate D2E/DX2 ! ! R15 R(12,14) 1.0939 estimate D2E/DX2 ! ! R16 R(12,21) 1.4626 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9671 estimate D2E/DX2 ! ! R21 R(21,22) 1.3241 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5938 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3068 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0173 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4189 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2457 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1508 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6415 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.5395 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.528 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3334 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.7145 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.9712 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.6657 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4571 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.04 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.0923 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8038 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3859 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.729 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.6766 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.2264 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.6277 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4974 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.9963 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.2642 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.6095 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.1716 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.8897 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.4026 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9923 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.8331 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9536 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9052 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6705 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5719 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8206 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9068 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.5831 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 56.6661 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.9607 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.7726 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.1224 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.2508 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.4389 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.6275 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.9993 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.1888 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.718 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.6714 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.7419 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -66.605 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.0056 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 56.9352 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 177.0432 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 62.6538 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -59.4167 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.0537 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.1166 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.9605 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 56.7648 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -64.0649 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 176.779 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.932 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.1022 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -64.0538 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 50.5895 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -69.8046 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 169.2873 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 49.8923 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -68.7414 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 171.2027 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 172.8264 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 54.1927 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -65.8631 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -71.1317 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 170.2346 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 50.1787 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -64.8641 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 59.7969 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 179.8486 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 56.5816 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -178.7574 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -58.7056 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 173.5048 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -61.8342 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 58.2176 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -77.0062 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 162.3323 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 46.323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.992032 -1.710103 -0.534883 2 6 0 -3.002435 -0.625563 -0.703272 3 1 0 -2.967106 -0.458136 -1.785159 4 1 0 -3.947963 -0.227695 -0.322553 5 6 0 -1.819871 0.053040 0.003839 6 6 0 -0.491501 -0.577814 -0.481636 7 1 0 -0.436687 -0.484209 -1.574718 8 1 0 -0.541609 -1.656849 -0.269941 9 6 0 0.776649 0.007909 0.154730 10 1 0 0.666755 0.031116 1.244149 11 1 0 0.939620 1.036036 -0.183993 12 6 0 2.007156 -0.809844 -0.214724 13 1 0 1.967989 -1.825072 0.192481 14 1 0 2.177888 -0.848307 -1.294572 15 6 0 -1.859448 1.567588 -0.216698 16 1 0 -1.696620 1.811895 -1.271546 17 1 0 -1.094444 2.069654 0.380817 18 1 0 -2.833491 1.962704 0.086094 19 8 0 -1.947725 -0.119357 1.430829 20 1 0 -2.099319 -1.055364 1.621060 21 8 0 3.215199 -0.248682 0.389292 22 8 0 3.631742 0.825842 -0.262704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097584 0.000000 3 H 1.769529 1.095335 0.000000 4 H 1.776632 1.094198 1.776063 0.000000 5 C 2.184687 1.535892 2.185855 2.171202 0.000000 6 C 2.745463 2.521149 2.800378 3.477790 1.548622 7 H 3.018917 2.713386 2.539288 3.736680 2.166489 8 H 2.465280 2.703145 3.100941 3.694387 2.152354 9 C 4.198820 3.926695 4.242177 4.754500 2.601292 10 H 4.425327 4.205548 4.756156 4.880283 2.778877 11 H 4.808564 4.309334 4.478704 5.050216 2.935362 12 C 5.089681 5.036729 5.228121 5.984477 3.929182 13 H 5.014388 5.190984 5.489512 6.149420 4.232112 14 H 5.296026 5.218716 5.183037 6.233461 4.298881 15 C 3.482420 2.520533 2.791153 2.756110 1.531032 16 H 3.824295 2.822993 2.651598 3.182618 2.176090 17 H 4.327344 3.475611 3.819429 3.730297 2.176026 18 H 3.728305 2.711230 3.062663 2.491363 2.163564 19 O 2.735886 2.433731 3.390647 2.662149 1.443041 20 H 2.423574 2.530389 3.565398 2.807161 1.980418 21 O 6.443568 6.324137 6.556905 7.198476 5.058808 22 O 7.097850 6.805364 6.892841 7.652807 5.512563 6 7 8 9 10 6 C 0.000000 7 H 1.098451 0.000000 8 H 1.100746 1.757423 0.000000 9 C 1.535004 2.169183 2.165541 0.000000 10 H 2.165799 3.070693 2.569404 1.095194 0.000000 11 H 2.177432 2.477798 3.074582 1.094686 1.767458 12 C 2.523562 2.815669 2.686386 1.522946 2.152254 13 H 2.838869 3.271601 2.557384 2.186444 2.498930 14 H 2.803510 2.654628 3.016500 2.190218 3.082533 15 C 2.558167 2.842242 3.483752 3.085379 3.297957 16 H 2.790516 2.636558 3.790705 3.377231 3.883997 17 H 2.848939 3.283135 3.823080 2.793367 2.828922 18 H 3.501638 3.806619 4.298912 4.105977 4.162192 19 O 2.447099 3.383735 2.689547 3.011119 2.625452 20 H 2.689696 3.647405 2.522723 3.398803 2.995608 21 O 3.821841 4.153201 4.065849 2.463206 2.702524 22 O 4.361114 4.470987 4.855993 2.999137 3.419553 11 12 13 14 15 11 H 0.000000 12 C 2.132569 0.000000 13 H 3.063530 1.094549 0.000000 14 H 2.513452 1.093938 1.791495 0.000000 15 C 2.849280 4.539032 5.130969 4.826846 0.000000 16 H 2.955417 4.659221 5.366588 4.699895 1.094944 17 H 2.350488 4.273886 4.958110 4.693568 1.092852 18 H 3.894615 5.586535 6.116598 5.909479 1.093874 19 O 3.504190 4.338859 4.446997 4.997986 2.359644 20 H 4.106984 4.504833 4.379073 5.180568 3.211662 21 O 2.675335 1.462568 2.019721 2.066631 5.423846 22 O 2.701462 2.305873 3.162691 2.445653 5.541252 16 17 18 19 20 16 H 0.000000 17 H 1.777459 0.000000 18 H 1.777190 1.767084 0.000000 19 O 3.331009 2.573399 2.632085 0.000000 20 H 4.092739 3.509090 3.464659 0.967098 0.000000 21 O 5.579456 4.893647 6.447388 5.268521 5.514716 22 O 5.511942 4.929302 6.573686 5.906937 6.319222 21 22 21 O 0.000000 22 O 1.324088 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.992032 -1.710103 -0.534883 2 6 0 -3.002435 -0.625563 -0.703272 3 1 0 -2.967106 -0.458136 -1.785159 4 1 0 -3.947963 -0.227695 -0.322553 5 6 0 -1.819871 0.053040 0.003839 6 6 0 -0.491501 -0.577814 -0.481636 7 1 0 -0.436687 -0.484209 -1.574718 8 1 0 -0.541609 -1.656849 -0.269941 9 6 0 0.776649 0.007909 0.154730 10 1 0 0.666755 0.031116 1.244149 11 1 0 0.939620 1.036036 -0.183993 12 6 0 2.007156 -0.809844 -0.214724 13 1 0 1.967989 -1.825072 0.192481 14 1 0 2.177888 -0.848307 -1.294572 15 6 0 -1.859448 1.567588 -0.216698 16 1 0 -1.696620 1.811895 -1.271546 17 1 0 -1.094444 2.069654 0.380817 18 1 0 -2.833491 1.962704 0.086094 19 8 0 -1.947725 -0.119357 1.430829 20 1 0 -2.099319 -1.055364 1.621060 21 8 0 3.215199 -0.248682 0.389292 22 8 0 3.631742 0.825842 -0.262704 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5498726 0.6280654 0.6113248 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 476.4561858806 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 476.4418876796 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044415551 A.U. after 18 cycles NFock= 18 Conv=0.85D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37108 -19.32269 -19.25740 -10.35857 -10.35451 Alpha occ. eigenvalues -- -10.30004 -10.29748 -10.28673 -10.27938 -1.29040 Alpha occ. eigenvalues -- -1.12856 -0.98507 -0.91336 -0.86576 -0.79898 Alpha occ. eigenvalues -- -0.78028 -0.71237 -0.67158 -0.61192 -0.60544 Alpha occ. eigenvalues -- -0.58888 -0.57505 -0.56127 -0.54624 -0.52953 Alpha occ. eigenvalues -- -0.50183 -0.48589 -0.47612 -0.46653 -0.45648 Alpha occ. eigenvalues -- -0.45399 -0.43977 -0.42682 -0.40841 -0.37440 Alpha occ. eigenvalues -- -0.36886 -0.36029 Alpha virt. eigenvalues -- 0.02331 0.03429 0.03657 0.03996 0.05147 Alpha virt. eigenvalues -- 0.05464 0.05590 0.05873 0.06088 0.07566 Alpha virt. eigenvalues -- 0.07918 0.08157 0.08983 0.09870 0.10682 Alpha virt. eigenvalues -- 0.10863 0.11133 0.11844 0.12175 0.12278 Alpha virt. eigenvalues -- 0.12536 0.13137 0.13580 0.14114 0.14214 Alpha virt. eigenvalues -- 0.14521 0.14856 0.15175 0.15838 0.16129 Alpha virt. eigenvalues -- 0.16897 0.17293 0.17990 0.18601 0.18683 Alpha virt. eigenvalues -- 0.20038 0.20400 0.20673 0.21225 0.21563 Alpha virt. eigenvalues -- 0.21854 0.22423 0.22602 0.23081 0.23394 Alpha virt. eigenvalues -- 0.24185 0.24619 0.24901 0.25309 0.25723 Alpha virt. eigenvalues -- 0.25990 0.26223 0.27559 0.28059 0.28616 Alpha virt. eigenvalues -- 0.28738 0.28976 0.29609 0.30565 0.30807 Alpha virt. eigenvalues -- 0.31107 0.31617 0.31642 0.32130 0.33325 Alpha virt. eigenvalues -- 0.33609 0.33925 0.33997 0.34709 0.35185 Alpha virt. eigenvalues -- 0.35804 0.36162 0.36605 0.36912 0.37002 Alpha virt. eigenvalues -- 0.37469 0.38135 0.38300 0.38827 0.38919 Alpha virt. eigenvalues -- 0.39431 0.40269 0.41049 0.41124 0.41302 Alpha virt. eigenvalues -- 0.41513 0.42311 0.42636 0.42807 0.43804 Alpha virt. eigenvalues -- 0.44159 0.44368 0.44819 0.45694 0.45830 Alpha virt. eigenvalues -- 0.46252 0.46593 0.46938 0.47605 0.48303 Alpha virt. eigenvalues -- 0.48880 0.49194 0.49718 0.50831 0.51106 Alpha virt. eigenvalues -- 0.51920 0.52031 0.52438 0.52988 0.53194 Alpha virt. eigenvalues -- 0.53674 0.54216 0.54818 0.55035 0.55852 Alpha virt. eigenvalues -- 0.56217 0.56307 0.57016 0.57640 0.58221 Alpha virt. eigenvalues -- 0.59524 0.59740 0.60335 0.60371 0.61373 Alpha virt. eigenvalues -- 0.61584 0.62295 0.62694 0.63738 0.63981 Alpha virt. eigenvalues -- 0.64567 0.64983 0.66056 0.66661 0.68482 Alpha virt. eigenvalues -- 0.68937 0.69004 0.70018 0.70356 0.71182 Alpha virt. eigenvalues -- 0.72050 0.73070 0.73606 0.73881 0.74930 Alpha virt. eigenvalues -- 0.75224 0.75784 0.76021 0.77135 0.77475 Alpha virt. eigenvalues -- 0.77902 0.78369 0.79260 0.79797 0.80258 Alpha virt. eigenvalues -- 0.81188 0.81551 0.81604 0.82229 0.82981 Alpha virt. eigenvalues -- 0.83684 0.84159 0.84384 0.85228 0.86137 Alpha virt. eigenvalues -- 0.86763 0.86928 0.87390 0.88054 0.88431 Alpha virt. eigenvalues -- 0.89573 0.89745 0.90515 0.90760 0.91176 Alpha virt. eigenvalues -- 0.91767 0.92933 0.93258 0.93966 0.94180 Alpha virt. eigenvalues -- 0.95274 0.96019 0.96560 0.96785 0.97355 Alpha virt. eigenvalues -- 0.97543 0.98857 0.99069 0.99112 1.00324 Alpha virt. eigenvalues -- 1.01045 1.01497 1.01697 1.02938 1.03248 Alpha virt. eigenvalues -- 1.04302 1.04487 1.05336 1.05785 1.06032 Alpha virt. eigenvalues -- 1.06570 1.07315 1.07760 1.08957 1.09442 Alpha virt. eigenvalues -- 1.09915 1.10234 1.10719 1.11360 1.12008 Alpha virt. eigenvalues -- 1.12742 1.13329 1.14050 1.15166 1.15843 Alpha virt. eigenvalues -- 1.16758 1.17225 1.18449 1.18783 1.19013 Alpha virt. eigenvalues -- 1.19375 1.20341 1.20914 1.21755 1.21879 Alpha virt. eigenvalues -- 1.22669 1.23118 1.23682 1.24701 1.25936 Alpha virt. eigenvalues -- 1.26449 1.27546 1.28404 1.28861 1.29665 Alpha virt. eigenvalues -- 1.30710 1.31393 1.31932 1.32695 1.33881 Alpha virt. eigenvalues -- 1.34384 1.36108 1.36360 1.37643 1.38407 Alpha virt. eigenvalues -- 1.38917 1.39579 1.39948 1.40753 1.41130 Alpha virt. eigenvalues -- 1.41799 1.42674 1.42840 1.43636 1.45209 Alpha virt. eigenvalues -- 1.45708 1.46784 1.47668 1.48585 1.48965 Alpha virt. eigenvalues -- 1.49558 1.50095 1.51776 1.52268 1.53589 Alpha virt. eigenvalues -- 1.53782 1.53933 1.54869 1.55098 1.55514 Alpha virt. eigenvalues -- 1.56414 1.57761 1.58382 1.58628 1.59527 Alpha virt. eigenvalues -- 1.59794 1.60290 1.60953 1.62058 1.62153 Alpha virt. eigenvalues -- 1.62751 1.63689 1.64074 1.64840 1.65116 Alpha virt. eigenvalues -- 1.65357 1.66151 1.66786 1.67286 1.67591 Alpha virt. eigenvalues -- 1.68318 1.69003 1.69891 1.70890 1.71878 Alpha virt. eigenvalues -- 1.72220 1.72896 1.74548 1.74746 1.75341 Alpha virt. eigenvalues -- 1.76425 1.76854 1.77085 1.78021 1.78945 Alpha virt. eigenvalues -- 1.79000 1.80948 1.81285 1.82525 1.82859 Alpha virt. eigenvalues -- 1.83731 1.85255 1.85992 1.86727 1.86825 Alpha virt. eigenvalues -- 1.87888 1.88809 1.89428 1.89819 1.90441 Alpha virt. eigenvalues -- 1.92613 1.92892 1.93896 1.94310 1.94934 Alpha virt. eigenvalues -- 1.95308 1.97583 1.98336 1.99223 1.99632 Alpha virt. eigenvalues -- 2.00451 2.01473 2.02713 2.03203 2.04623 Alpha virt. eigenvalues -- 2.05134 2.06157 2.06570 2.07773 2.08158 Alpha virt. eigenvalues -- 2.08400 2.09968 2.10840 2.11440 2.13403 Alpha virt. eigenvalues -- 2.14066 2.15209 2.15340 2.16488 2.17572 Alpha virt. eigenvalues -- 2.18323 2.19160 2.20404 2.20655 2.21841 Alpha virt. eigenvalues -- 2.22080 2.23629 2.24124 2.24867 2.25151 Alpha virt. eigenvalues -- 2.26590 2.28870 2.29720 2.31055 2.32696 Alpha virt. eigenvalues -- 2.33377 2.35165 2.36326 2.36872 2.38332 Alpha virt. eigenvalues -- 2.39608 2.40038 2.41858 2.42439 2.43846 Alpha virt. eigenvalues -- 2.45790 2.46352 2.47716 2.49341 2.50048 Alpha virt. eigenvalues -- 2.51421 2.55247 2.56697 2.58797 2.59751 Alpha virt. eigenvalues -- 2.60606 2.64192 2.65345 2.67657 2.68950 Alpha virt. eigenvalues -- 2.70447 2.71610 2.72945 2.73520 2.77314 Alpha virt. eigenvalues -- 2.79179 2.80340 2.80815 2.85210 2.86212 Alpha virt. eigenvalues -- 2.88924 2.92281 2.93197 2.94465 2.95458 Alpha virt. eigenvalues -- 2.97685 3.00760 3.01287 3.03172 3.06467 Alpha virt. eigenvalues -- 3.07611 3.09083 3.09367 3.13908 3.15424 Alpha virt. eigenvalues -- 3.18327 3.22033 3.24339 3.25214 3.28020 Alpha virt. eigenvalues -- 3.29548 3.30006 3.31823 3.32206 3.32906 Alpha virt. eigenvalues -- 3.34921 3.36327 3.37317 3.38977 3.40901 Alpha virt. eigenvalues -- 3.42695 3.42756 3.43905 3.44919 3.47177 Alpha virt. eigenvalues -- 3.47386 3.50219 3.50594 3.51349 3.52537 Alpha virt. eigenvalues -- 3.53564 3.54481 3.55576 3.55990 3.56716 Alpha virt. eigenvalues -- 3.58009 3.59283 3.61229 3.61388 3.62783 Alpha virt. eigenvalues -- 3.64091 3.64322 3.65153 3.66188 3.67818 Alpha virt. eigenvalues -- 3.68998 3.70832 3.71398 3.72392 3.73127 Alpha virt. eigenvalues -- 3.74046 3.74687 3.75081 3.75443 3.77554 Alpha virt. eigenvalues -- 3.78424 3.79439 3.80816 3.81734 3.83454 Alpha virt. eigenvalues -- 3.83846 3.85197 3.87519 3.87868 3.88425 Alpha virt. eigenvalues -- 3.90315 3.90722 3.92712 3.94231 3.95269 Alpha virt. eigenvalues -- 3.96275 3.97052 3.98161 3.98987 4.00940 Alpha virt. eigenvalues -- 4.01848 4.03154 4.04319 4.04678 4.06699 Alpha virt. eigenvalues -- 4.08269 4.09397 4.10296 4.10607 4.11626 Alpha virt. eigenvalues -- 4.12670 4.13832 4.15670 4.16463 4.18162 Alpha virt. eigenvalues -- 4.19771 4.21060 4.22353 4.24787 4.25619 Alpha virt. eigenvalues -- 4.26722 4.28409 4.30406 4.30936 4.31258 Alpha virt. eigenvalues -- 4.34374 4.34772 4.35811 4.36840 4.37876 Alpha virt. eigenvalues -- 4.39732 4.40784 4.41755 4.43857 4.44831 Alpha virt. eigenvalues -- 4.47270 4.48486 4.50528 4.51510 4.52266 Alpha virt. eigenvalues -- 4.53522 4.53764 4.54928 4.55547 4.57984 Alpha virt. eigenvalues -- 4.59376 4.60432 4.62093 4.62870 4.63854 Alpha virt. eigenvalues -- 4.65593 4.66270 4.66756 4.68585 4.70802 Alpha virt. eigenvalues -- 4.71708 4.73492 4.75007 4.75841 4.78634 Alpha virt. eigenvalues -- 4.79084 4.82825 4.84000 4.85469 4.86709 Alpha virt. eigenvalues -- 4.87351 4.88270 4.89862 4.91552 4.93566 Alpha virt. eigenvalues -- 4.94920 4.95994 4.97526 5.00163 5.00895 Alpha virt. eigenvalues -- 5.02459 5.03165 5.05150 5.05962 5.07755 Alpha virt. eigenvalues -- 5.08536 5.09425 5.09905 5.12937 5.14185 Alpha virt. eigenvalues -- 5.14954 5.16935 5.17873 5.18904 5.20130 Alpha virt. eigenvalues -- 5.22865 5.24411 5.24602 5.26774 5.27981 Alpha virt. eigenvalues -- 5.29384 5.31386 5.32639 5.34320 5.36196 Alpha virt. eigenvalues -- 5.36802 5.38113 5.40104 5.43096 5.44551 Alpha virt. eigenvalues -- 5.45797 5.47616 5.48039 5.49288 5.52975 Alpha virt. eigenvalues -- 5.54684 5.57032 5.58518 5.59825 5.60501 Alpha virt. eigenvalues -- 5.64892 5.65572 5.67292 5.72822 5.74581 Alpha virt. eigenvalues -- 5.79500 5.82507 5.84905 5.86875 5.87688 Alpha virt. eigenvalues -- 5.88312 5.89607 5.91598 5.93020 5.95843 Alpha virt. eigenvalues -- 5.97485 5.98997 6.03019 6.03345 6.06300 Alpha virt. eigenvalues -- 6.09981 6.12311 6.16939 6.19518 6.20811 Alpha virt. eigenvalues -- 6.24912 6.33419 6.37297 6.42370 6.44342 Alpha virt. eigenvalues -- 6.47725 6.48421 6.55876 6.57703 6.58667 Alpha virt. eigenvalues -- 6.59405 6.62746 6.62866 6.66190 6.67589 Alpha virt. eigenvalues -- 6.69814 6.71990 6.73919 6.76529 6.77881 Alpha virt. eigenvalues -- 6.81786 6.86089 6.89578 6.93670 7.02761 Alpha virt. eigenvalues -- 7.03670 7.06328 7.12684 7.15850 7.18391 Alpha virt. eigenvalues -- 7.20215 7.23319 7.30040 7.36704 7.41105 Alpha virt. eigenvalues -- 7.52663 7.65694 7.73848 7.86664 7.93617 Alpha virt. eigenvalues -- 8.22341 8.29112 13.02987 14.48182 16.50235 Alpha virt. eigenvalues -- 17.08529 17.47487 17.56494 17.88824 18.28443 Alpha virt. eigenvalues -- 19.16028 Beta occ. eigenvalues -- -19.36236 -19.30568 -19.25741 -10.35856 -10.35484 Beta occ. eigenvalues -- -10.30005 -10.29720 -10.28673 -10.27938 -1.26188 Beta occ. eigenvalues -- -1.12856 -0.95529 -0.90937 -0.85992 -0.79897 Beta occ. eigenvalues -- -0.77368 -0.70746 -0.67129 -0.60170 -0.59771 Beta occ. eigenvalues -- -0.57308 -0.55986 -0.55674 -0.52955 -0.52427 Beta occ. eigenvalues -- -0.49088 -0.48045 -0.47249 -0.45643 -0.45459 Beta occ. eigenvalues -- -0.44992 -0.42970 -0.42417 -0.40814 -0.36830 Beta occ. eigenvalues -- -0.34943 Beta virt. eigenvalues -- -0.03328 0.02344 0.03434 0.03698 0.04004 Beta virt. eigenvalues -- 0.05149 0.05523 0.05617 0.05875 0.06126 Beta virt. eigenvalues -- 0.07634 0.07986 0.08175 0.09028 0.09888 Beta virt. eigenvalues -- 0.10694 0.10873 0.11144 0.11857 0.12184 Beta virt. eigenvalues -- 0.12401 0.12545 0.13313 0.13624 0.14150 Beta virt. eigenvalues -- 0.14261 0.14563 0.14933 0.15281 0.15849 Beta virt. eigenvalues -- 0.16252 0.17001 0.17309 0.18032 0.18710 Beta virt. eigenvalues -- 0.18747 0.20097 0.20422 0.20723 0.21246 Beta virt. eigenvalues -- 0.21750 0.21947 0.22548 0.22946 0.23092 Beta virt. eigenvalues -- 0.23569 0.24321 0.24747 0.24945 0.25494 Beta virt. eigenvalues -- 0.25801 0.26158 0.26376 0.27669 0.28104 Beta virt. eigenvalues -- 0.28639 0.28856 0.29159 0.29689 0.30578 Beta virt. eigenvalues -- 0.30830 0.31215 0.31654 0.31679 0.32221 Beta virt. eigenvalues -- 0.33373 0.33636 0.33935 0.34023 0.34768 Beta virt. eigenvalues -- 0.35204 0.35821 0.36182 0.36615 0.36936 Beta virt. eigenvalues -- 0.37025 0.37511 0.38140 0.38319 0.38851 Beta virt. eigenvalues -- 0.38937 0.39438 0.40291 0.41068 0.41139 Beta virt. eigenvalues -- 0.41338 0.41519 0.42325 0.42650 0.42832 Beta virt. eigenvalues -- 0.43845 0.44189 0.44427 0.44868 0.45733 Beta virt. eigenvalues -- 0.45844 0.46262 0.46628 0.46956 0.47643 Beta virt. eigenvalues -- 0.48344 0.48894 0.49203 0.49726 0.50843 Beta virt. eigenvalues -- 0.51139 0.51937 0.52091 0.52470 0.53023 Beta virt. eigenvalues -- 0.53227 0.53699 0.54248 0.54823 0.55061 Beta virt. eigenvalues -- 0.55876 0.56245 0.56318 0.57042 0.57671 Beta virt. eigenvalues -- 0.58260 0.59572 0.59774 0.60366 0.60386 Beta virt. eigenvalues -- 0.61415 0.61629 0.62340 0.62728 0.63776 Beta virt. eigenvalues -- 0.64041 0.64611 0.65050 0.66096 0.66723 Beta virt. eigenvalues -- 0.68525 0.68973 0.69093 0.70053 0.70397 Beta virt. eigenvalues -- 0.71254 0.72087 0.73155 0.73658 0.73905 Beta virt. eigenvalues -- 0.75012 0.75267 0.75945 0.76070 0.77252 Beta virt. eigenvalues -- 0.77511 0.77977 0.78426 0.79322 0.79946 Beta virt. eigenvalues -- 0.80482 0.81232 0.81620 0.82015 0.82279 Beta virt. eigenvalues -- 0.83032 0.83778 0.84220 0.84505 0.85284 Beta virt. eigenvalues -- 0.86233 0.86848 0.87012 0.87590 0.88118 Beta virt. eigenvalues -- 0.88465 0.89646 0.89762 0.90627 0.90887 Beta virt. eigenvalues -- 0.91189 0.91966 0.93039 0.93340 0.94019 Beta virt. eigenvalues -- 0.94323 0.95375 0.96058 0.96586 0.96810 Beta virt. eigenvalues -- 0.97370 0.97598 0.98902 0.99125 0.99259 Beta virt. eigenvalues -- 1.00366 1.01120 1.01564 1.01808 1.02999 Beta virt. eigenvalues -- 1.03357 1.04352 1.04551 1.05422 1.05844 Beta virt. eigenvalues -- 1.06183 1.06634 1.07388 1.07888 1.08996 Beta virt. eigenvalues -- 1.09576 1.09947 1.10270 1.10859 1.11363 Beta virt. eigenvalues -- 1.12092 1.12778 1.13410 1.14070 1.15268 Beta virt. eigenvalues -- 1.15884 1.16793 1.17249 1.18496 1.18842 Beta virt. eigenvalues -- 1.19085 1.19420 1.20381 1.20941 1.21860 Beta virt. eigenvalues -- 1.21989 1.22754 1.23176 1.23710 1.24724 Beta virt. eigenvalues -- 1.25945 1.26489 1.27662 1.28430 1.28904 Beta virt. eigenvalues -- 1.29874 1.30727 1.31414 1.31972 1.32726 Beta virt. eigenvalues -- 1.33925 1.34411 1.36128 1.36415 1.37779 Beta virt. eigenvalues -- 1.38500 1.39002 1.39634 1.40095 1.40786 Beta virt. eigenvalues -- 1.41249 1.41939 1.42755 1.42882 1.43652 Beta virt. eigenvalues -- 1.45243 1.45740 1.46845 1.47733 1.48659 Beta virt. eigenvalues -- 1.49114 1.49578 1.50194 1.51822 1.52354 Beta virt. eigenvalues -- 1.53673 1.53823 1.53991 1.54937 1.55147 Beta virt. eigenvalues -- 1.55544 1.56472 1.57859 1.58390 1.58680 Beta virt. eigenvalues -- 1.59566 1.59832 1.60312 1.60975 1.62098 Beta virt. eigenvalues -- 1.62225 1.62820 1.63780 1.64092 1.64864 Beta virt. eigenvalues -- 1.65147 1.65373 1.66205 1.66815 1.67337 Beta virt. eigenvalues -- 1.67614 1.68369 1.69100 1.69941 1.70964 Beta virt. eigenvalues -- 1.71963 1.72256 1.72966 1.74591 1.74767 Beta virt. eigenvalues -- 1.75370 1.76486 1.76963 1.77126 1.78058 Beta virt. eigenvalues -- 1.78992 1.79052 1.80983 1.81351 1.82610 Beta virt. eigenvalues -- 1.82916 1.83768 1.85290 1.86071 1.86866 Beta virt. eigenvalues -- 1.87009 1.88157 1.88852 1.89530 1.89935 Beta virt. eigenvalues -- 1.90598 1.92730 1.92966 1.93926 1.94415 Beta virt. eigenvalues -- 1.95077 1.95364 1.97708 1.98509 1.99302 Beta virt. eigenvalues -- 1.99840 2.00526 2.01686 2.02807 2.03418 Beta virt. eigenvalues -- 2.04915 2.05269 2.06263 2.06715 2.08121 Beta virt. eigenvalues -- 2.08473 2.08834 2.10453 2.11343 2.11862 Beta virt. eigenvalues -- 2.13494 2.15014 2.15507 2.15599 2.16859 Beta virt. eigenvalues -- 2.17744 2.18583 2.19272 2.20627 2.21165 Beta virt. eigenvalues -- 2.22107 2.22399 2.24056 2.24338 2.25153 Beta virt. eigenvalues -- 2.25579 2.26927 2.29370 2.29779 2.31388 Beta virt. eigenvalues -- 2.33035 2.33522 2.35476 2.36615 2.37071 Beta virt. eigenvalues -- 2.38636 2.39788 2.40297 2.42010 2.42727 Beta virt. eigenvalues -- 2.43929 2.46182 2.46551 2.47809 2.49504 Beta virt. eigenvalues -- 2.50513 2.51568 2.55606 2.56953 2.58927 Beta virt. eigenvalues -- 2.59904 2.60857 2.64217 2.65524 2.67823 Beta virt. eigenvalues -- 2.69210 2.70557 2.71913 2.73169 2.73963 Beta virt. eigenvalues -- 2.77479 2.79346 2.80630 2.81082 2.85302 Beta virt. eigenvalues -- 2.86270 2.89365 2.92505 2.93480 2.94836 Beta virt. eigenvalues -- 2.96073 2.97730 3.01013 3.01729 3.03258 Beta virt. eigenvalues -- 3.06589 3.07750 3.09208 3.09511 3.14422 Beta virt. eigenvalues -- 3.15912 3.18355 3.22524 3.24426 3.25789 Beta virt. eigenvalues -- 3.28105 3.29797 3.30207 3.31911 3.32730 Beta virt. eigenvalues -- 3.32986 3.34959 3.36365 3.37501 3.39021 Beta virt. eigenvalues -- 3.40979 3.42729 3.42826 3.44055 3.45008 Beta virt. eigenvalues -- 3.47224 3.47465 3.50260 3.50685 3.51453 Beta virt. eigenvalues -- 3.52595 3.53618 3.54494 3.55617 3.56081 Beta virt. eigenvalues -- 3.56767 3.58030 3.59313 3.61254 3.61410 Beta virt. eigenvalues -- 3.62802 3.64116 3.64350 3.65189 3.66219 Beta virt. eigenvalues -- 3.67835 3.69008 3.70863 3.71425 3.72427 Beta virt. eigenvalues -- 3.73223 3.74089 3.74782 3.75112 3.75476 Beta virt. eigenvalues -- 3.77617 3.78441 3.79463 3.80848 3.81752 Beta virt. eigenvalues -- 3.83514 3.83901 3.85234 3.87555 3.87887 Beta virt. eigenvalues -- 3.88495 3.90353 3.90757 3.92738 3.94255 Beta virt. eigenvalues -- 3.95381 3.96316 3.97091 3.98248 3.99008 Beta virt. eigenvalues -- 4.01025 4.01997 4.03181 4.04450 4.04770 Beta virt. eigenvalues -- 4.06785 4.08328 4.09474 4.10356 4.10634 Beta virt. eigenvalues -- 4.11756 4.12910 4.14051 4.15745 4.16586 Beta virt. eigenvalues -- 4.18214 4.19829 4.21138 4.22448 4.24997 Beta virt. eigenvalues -- 4.26072 4.26911 4.28673 4.30470 4.31481 Beta virt. eigenvalues -- 4.32491 4.34741 4.35702 4.36039 4.37327 Beta virt. eigenvalues -- 4.38140 4.39867 4.40865 4.41874 4.43918 Beta virt. eigenvalues -- 4.45018 4.47489 4.48691 4.50737 4.51896 Beta virt. eigenvalues -- 4.52459 4.53572 4.53899 4.55116 4.55633 Beta virt. eigenvalues -- 4.58091 4.59462 4.60459 4.62251 4.62911 Beta virt. eigenvalues -- 4.64069 4.65728 4.66598 4.67742 4.68804 Beta virt. eigenvalues -- 4.70944 4.71800 4.73760 4.75091 4.75954 Beta virt. eigenvalues -- 4.78771 4.79172 4.82918 4.84040 4.85477 Beta virt. eigenvalues -- 4.86861 4.87378 4.88321 4.89914 4.91615 Beta virt. eigenvalues -- 4.93628 4.95005 4.96048 4.97574 5.00255 Beta virt. eigenvalues -- 5.00951 5.02548 5.03205 5.05204 5.05977 Beta virt. eigenvalues -- 5.07971 5.08559 5.09487 5.09950 5.13005 Beta virt. eigenvalues -- 5.14206 5.14966 5.16977 5.17906 5.18937 Beta virt. eigenvalues -- 5.20180 5.22908 5.24481 5.24644 5.26798 Beta virt. eigenvalues -- 5.27992 5.29404 5.31425 5.32662 5.34350 Beta virt. eigenvalues -- 5.36226 5.36813 5.38125 5.40137 5.43142 Beta virt. eigenvalues -- 5.44618 5.45819 5.47656 5.48084 5.49311 Beta virt. eigenvalues -- 5.52989 5.54896 5.57180 5.58584 5.59997 Beta virt. eigenvalues -- 5.60574 5.64933 5.65636 5.67646 5.72956 Beta virt. eigenvalues -- 5.74631 5.79574 5.82713 5.85451 5.87067 Beta virt. eigenvalues -- 5.88259 5.88726 5.90870 5.91657 5.93413 Beta virt. eigenvalues -- 5.96031 5.97853 5.99010 6.03044 6.04089 Beta virt. eigenvalues -- 6.06431 6.10283 6.12562 6.18512 6.22508 Beta virt. eigenvalues -- 6.23644 6.28239 6.33881 6.37577 6.44291 Beta virt. eigenvalues -- 6.46107 6.48514 6.49519 6.57138 6.58268 Beta virt. eigenvalues -- 6.59070 6.60412 6.62944 6.63859 6.67425 Beta virt. eigenvalues -- 6.68224 6.69924 6.72144 6.77784 6.79904 Beta virt. eigenvalues -- 6.81947 6.82237 6.87645 6.93416 6.96446 Beta virt. eigenvalues -- 7.02782 7.03691 7.10634 7.14509 7.15938 Beta virt. eigenvalues -- 7.19475 7.22396 7.24077 7.31476 7.36774 Beta virt. eigenvalues -- 7.44155 7.52680 7.65696 7.74839 7.87936 Beta virt. eigenvalues -- 7.93625 8.23336 8.29117 13.05981 14.49590 Beta virt. eigenvalues -- 16.50236 17.08528 17.47488 17.56500 17.88834 Beta virt. eigenvalues -- 18.28451 19.16031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.356948 0.441959 0.022401 -0.006357 -0.047032 -0.019936 2 C 0.441959 6.866840 0.451008 0.437542 -0.283930 0.008649 3 H 0.022401 0.451008 0.354421 -0.003376 -0.041311 -0.018197 4 H -0.006357 0.437542 -0.003376 0.384145 0.000331 0.004370 5 C -0.047032 -0.283930 -0.041311 0.000331 5.716792 -0.111898 6 C -0.019936 0.008649 -0.018197 0.004370 -0.111898 6.183489 7 H -0.008651 -0.032388 -0.018321 0.000768 0.006484 0.368129 8 H -0.020328 -0.113131 -0.004565 -0.006139 -0.123556 0.402144 9 C 0.006615 -0.015181 0.002689 -0.000557 0.057383 -0.008846 10 H 0.000779 0.002574 0.000886 -0.000319 0.006242 0.031434 11 H -0.000057 0.002138 0.001634 0.000017 -0.017376 -0.028237 12 C -0.001591 -0.012413 0.001011 -0.000381 -0.072988 -0.016475 13 H 0.000074 0.001326 0.000173 0.000050 -0.002095 -0.022741 14 H -0.000135 -0.000521 0.000301 -0.000116 0.000802 0.015772 15 C 0.001047 -0.137480 -0.012567 -0.043467 -0.589211 -0.087519 16 H -0.003715 -0.036107 -0.002590 -0.000492 -0.061107 -0.010993 17 H 0.001034 0.012619 0.002443 -0.004734 -0.055128 -0.052636 18 H 0.001054 -0.041228 -0.006193 -0.011408 -0.107017 0.006938 19 O 0.003535 -0.007261 -0.003429 -0.016384 -0.578049 0.125181 20 H 0.006356 0.006494 -0.002758 0.009231 0.041613 0.005592 21 O 0.000077 0.000108 -0.000128 0.000054 -0.003166 -0.002022 22 O 0.000043 0.000456 -0.000012 0.000033 0.003236 -0.013189 7 8 9 10 11 12 1 H -0.008651 -0.020328 0.006615 0.000779 -0.000057 -0.001591 2 C -0.032388 -0.113131 -0.015181 0.002574 0.002138 -0.012413 3 H -0.018321 -0.004565 0.002689 0.000886 0.001634 0.001011 4 H 0.000768 -0.006139 -0.000557 -0.000319 0.000017 -0.000381 5 C 0.006484 -0.123556 0.057383 0.006242 -0.017376 -0.072988 6 C 0.368129 0.402144 -0.008846 0.031434 -0.028237 -0.016475 7 H 0.675365 -0.041485 -0.136736 0.028815 -0.058225 -0.071186 8 H -0.041485 0.557698 -0.096335 -0.013864 0.013480 0.014347 9 C -0.136736 -0.096335 5.879847 0.283398 0.412790 -0.117199 10 H 0.028815 -0.013864 0.283398 0.558238 -0.038670 -0.047525 11 H -0.058225 0.013480 0.412790 -0.038670 0.570462 -0.021783 12 C -0.071186 0.014347 -0.117199 -0.047525 -0.021783 6.070846 13 H -0.008221 -0.017257 -0.000252 -0.024983 0.007037 0.387287 14 H -0.002790 0.000276 -0.006296 0.014077 -0.029031 0.322154 15 C -0.000446 0.046571 -0.026953 -0.016982 -0.032536 -0.006134 16 H -0.001581 0.008662 0.003592 -0.001524 -0.002037 0.002920 17 H -0.006317 0.001513 -0.002183 -0.003959 -0.003357 -0.001413 18 H 0.003297 0.002267 0.006637 -0.002082 0.000802 0.000217 19 O 0.000736 0.024048 0.004280 -0.011744 0.013950 0.014093 20 H -0.002972 -0.002428 0.004687 0.000841 -0.000181 0.001338 21 O 0.002653 0.004200 0.076275 -0.037021 0.015017 -0.087159 22 O 0.001214 -0.004605 0.028135 -0.017591 -0.029535 -0.049918 13 14 15 16 17 18 1 H 0.000074 -0.000135 0.001047 -0.003715 0.001034 0.001054 2 C 0.001326 -0.000521 -0.137480 -0.036107 0.012619 -0.041228 3 H 0.000173 0.000301 -0.012567 -0.002590 0.002443 -0.006193 4 H 0.000050 -0.000116 -0.043467 -0.000492 -0.004734 -0.011408 5 C -0.002095 0.000802 -0.589211 -0.061107 -0.055128 -0.107017 6 C -0.022741 0.015772 -0.087519 -0.010993 -0.052636 0.006938 7 H -0.008221 -0.002790 -0.000446 -0.001581 -0.006317 0.003297 8 H -0.017257 0.000276 0.046571 0.008662 0.001513 0.002267 9 C -0.000252 -0.006296 -0.026953 0.003592 -0.002183 0.006637 10 H -0.024983 0.014077 -0.016982 -0.001524 -0.003959 -0.002082 11 H 0.007037 -0.029031 -0.032536 -0.002037 -0.003357 0.000802 12 C 0.387287 0.322154 -0.006134 0.002920 -0.001413 0.000217 13 H 0.446165 -0.045583 0.001159 -0.000049 0.000032 0.000079 14 H -0.045583 0.441839 0.003280 0.000547 -0.000351 -0.000015 15 C 0.001159 0.003280 6.862154 0.421195 0.409234 0.514802 16 H -0.000049 0.000547 0.421195 0.365350 0.000734 0.001008 17 H 0.000032 -0.000351 0.409234 0.000734 0.403616 -0.012312 18 H 0.000079 -0.000015 0.514802 0.001008 -0.012312 0.429668 19 O 0.000756 0.001095 0.051567 0.003895 0.042390 -0.000081 20 H 0.000345 0.000127 -0.025254 0.000331 -0.007522 0.001232 21 O 0.039189 -0.050956 -0.000963 0.000093 -0.000297 -0.000080 22 O 0.004325 0.022879 0.000636 0.000109 0.000791 0.000117 19 20 21 22 1 H 0.003535 0.006356 0.000077 0.000043 2 C -0.007261 0.006494 0.000108 0.000456 3 H -0.003429 -0.002758 -0.000128 -0.000012 4 H -0.016384 0.009231 0.000054 0.000033 5 C -0.578049 0.041613 -0.003166 0.003236 6 C 0.125181 0.005592 -0.002022 -0.013189 7 H 0.000736 -0.002972 0.002653 0.001214 8 H 0.024048 -0.002428 0.004200 -0.004605 9 C 0.004280 0.004687 0.076275 0.028135 10 H -0.011744 0.000841 -0.037021 -0.017591 11 H 0.013950 -0.000181 0.015017 -0.029535 12 C 0.014093 0.001338 -0.087159 -0.049918 13 H 0.000756 0.000345 0.039189 0.004325 14 H 0.001095 0.000127 -0.050956 0.022879 15 C 0.051567 -0.025254 -0.000963 0.000636 16 H 0.003895 0.000331 0.000093 0.000109 17 H 0.042390 -0.007522 -0.000297 0.000791 18 H -0.000081 0.001232 -0.000080 0.000117 19 O 9.080404 0.118666 -0.001074 -0.000024 20 H 0.118666 0.712375 -0.000139 0.000105 21 O -0.001074 -0.000139 8.491653 -0.229125 22 O -0.000024 0.000105 -0.229125 8.612301 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001863 0.002522 0.000007 -0.000805 -0.004876 0.002826 2 C 0.002522 0.000810 -0.000322 -0.000949 -0.007509 0.000485 3 H 0.000007 -0.000322 0.000176 -0.000069 -0.000080 0.000024 4 H -0.000805 -0.000949 -0.000069 0.000617 0.002635 -0.000865 5 C -0.004876 -0.007509 -0.000080 0.002635 0.006315 -0.011081 6 C 0.002826 0.000485 0.000024 -0.000865 -0.011081 0.013460 7 H -0.002306 -0.007685 -0.000154 0.000512 0.012500 -0.026587 8 H 0.001467 0.004065 -0.000035 -0.000310 -0.002185 0.011380 9 C -0.000759 0.004951 0.000166 0.000144 0.002088 0.004768 10 H -0.000356 -0.001827 -0.000068 0.000051 -0.000133 -0.011194 11 H -0.000111 -0.001007 0.000016 -0.000035 0.002289 -0.000229 12 C -0.000123 -0.000912 0.000161 -0.000139 0.005934 0.006912 13 H -0.000039 -0.000212 0.000000 -0.000007 -0.000135 -0.002573 14 H 0.000043 0.000483 -0.000019 0.000028 -0.001791 -0.000878 15 C 0.000143 0.003206 0.000036 -0.000033 -0.002591 0.005620 16 H -0.000070 0.000210 -0.000031 0.000050 0.002247 0.001186 17 H -0.000020 0.000724 0.000021 -0.000023 0.004301 0.002836 18 H 0.000419 0.001765 0.000100 -0.000585 -0.006052 0.001353 19 O 0.000367 0.001325 0.000062 -0.000350 -0.002475 0.002309 20 H -0.000161 -0.000173 -0.000005 0.000081 0.000336 -0.000096 21 O -0.000003 -0.000226 -0.000002 -0.000018 0.001137 -0.000304 22 O 0.000012 0.000214 0.000015 0.000006 -0.000058 0.000390 7 8 9 10 11 12 1 H -0.002306 0.001467 -0.000759 -0.000356 -0.000111 -0.000123 2 C -0.007685 0.004065 0.004951 -0.001827 -0.001007 -0.000912 3 H -0.000154 -0.000035 0.000166 -0.000068 0.000016 0.000161 4 H 0.000512 -0.000310 0.000144 0.000051 -0.000035 -0.000139 5 C 0.012500 -0.002185 0.002088 -0.000133 0.002289 0.005934 6 C -0.026587 0.011380 0.004768 -0.011194 -0.000229 0.006912 7 H 0.022476 -0.004121 -0.008992 0.003713 0.003676 0.011733 8 H -0.004121 0.001734 -0.005637 -0.000047 -0.001243 -0.005834 9 C -0.008992 -0.005637 0.079067 -0.034576 -0.006313 -0.008589 10 H 0.003713 -0.000047 -0.034576 0.018608 0.005457 0.019459 11 H 0.003676 -0.001243 -0.006313 0.005457 0.003684 -0.005559 12 C 0.011733 -0.005834 -0.008589 0.019459 -0.005559 -0.054870 13 H 0.000558 -0.001011 -0.003503 -0.000127 0.000848 0.009400 14 H -0.004069 0.002145 0.004202 -0.006006 -0.000128 0.012374 15 C -0.000835 -0.000136 -0.003103 -0.000223 -0.000561 0.000263 16 H 0.000470 -0.000223 -0.001542 0.000195 -0.000255 -0.000282 17 H 0.001741 -0.000573 -0.004852 0.001350 -0.000242 -0.000430 18 H -0.001150 0.000256 0.000001 -0.000456 0.000067 0.000000 19 O -0.000534 0.000094 -0.000450 -0.001019 0.000137 -0.000179 20 H 0.000293 -0.000407 0.000145 0.000214 0.000027 0.000073 21 O 0.000510 -0.000348 -0.012638 0.020724 -0.001034 -0.016926 22 O -0.000332 0.000219 0.006704 -0.008133 0.001049 0.015163 13 14 15 16 17 18 1 H -0.000039 0.000043 0.000143 -0.000070 -0.000020 0.000419 2 C -0.000212 0.000483 0.003206 0.000210 0.000724 0.001765 3 H 0.000000 -0.000019 0.000036 -0.000031 0.000021 0.000100 4 H -0.000007 0.000028 -0.000033 0.000050 -0.000023 -0.000585 5 C -0.000135 -0.001791 -0.002591 0.002247 0.004301 -0.006052 6 C -0.002573 -0.000878 0.005620 0.001186 0.002836 0.001353 7 H 0.000558 -0.004069 -0.000835 0.000470 0.001741 -0.001150 8 H -0.001011 0.002145 -0.000136 -0.000223 -0.000573 0.000256 9 C -0.003503 0.004202 -0.003103 -0.001542 -0.004852 0.000001 10 H -0.000127 -0.006006 -0.000223 0.000195 0.001350 -0.000456 11 H 0.000848 -0.000128 -0.000561 -0.000255 -0.000242 0.000067 12 C 0.009400 0.012374 0.000263 -0.000282 -0.000430 0.000000 13 H 0.002586 -0.000457 0.000065 0.000000 0.000064 -0.000002 14 H -0.000457 -0.004106 -0.000124 0.000075 0.000082 -0.000018 15 C 0.000065 -0.000124 0.000057 -0.000291 -0.001457 0.000082 16 H 0.000000 0.000075 -0.000291 -0.000304 -0.000585 -0.000581 17 H 0.000064 0.000082 -0.001457 -0.000585 -0.001779 -0.000412 18 H -0.000002 -0.000018 0.000082 -0.000581 -0.000412 0.004093 19 O -0.000005 -0.000092 -0.000030 -0.000310 -0.000643 0.001196 20 H 0.000050 -0.000008 -0.000149 0.000009 0.000038 -0.000075 21 O -0.003255 0.003475 -0.000034 -0.000044 -0.000250 0.000011 22 O 0.002091 -0.009452 -0.000056 -0.000054 0.000042 0.000002 19 20 21 22 1 H 0.000367 -0.000161 -0.000003 0.000012 2 C 0.001325 -0.000173 -0.000226 0.000214 3 H 0.000062 -0.000005 -0.000002 0.000015 4 H -0.000350 0.000081 -0.000018 0.000006 5 C -0.002475 0.000336 0.001137 -0.000058 6 C 0.002309 -0.000096 -0.000304 0.000390 7 H -0.000534 0.000293 0.000510 -0.000332 8 H 0.000094 -0.000407 -0.000348 0.000219 9 C -0.000450 0.000145 -0.012638 0.006704 10 H -0.001019 0.000214 0.020724 -0.008133 11 H 0.000137 0.000027 -0.001034 0.001049 12 C -0.000179 0.000073 -0.016926 0.015163 13 H -0.000005 0.000050 -0.003255 0.002091 14 H -0.000092 -0.000008 0.003475 -0.009452 15 C -0.000030 -0.000149 -0.000034 -0.000056 16 H -0.000310 0.000009 -0.000044 -0.000054 17 H -0.000643 0.000038 -0.000250 0.000042 18 H 0.001196 -0.000075 0.000011 0.000002 19 O 0.000814 -0.000249 0.000049 0.000016 20 H -0.000249 0.000060 -0.000021 0.000007 21 O 0.000049 -0.000021 0.439739 -0.145875 22 O 0.000016 0.000007 -0.145875 0.847378 Mulliken charges and spin densities: 1 2 1 H 0.265881 0.000040 2 C -1.552072 -0.000063 3 H 0.276480 -0.000002 4 H 0.257190 -0.000065 5 C 2.260982 0.000815 6 C -0.759009 -0.000255 7 H 0.301858 0.001417 8 H 0.368489 -0.000748 9 C -0.355790 0.011284 10 H 0.288980 0.005610 11 H 0.223697 0.000533 12 C -0.308046 -0.012369 13 H 0.233184 0.004336 14 H 0.312645 -0.004241 15 C -1.332133 -0.000152 16 H 0.311756 -0.000131 17 H 0.275802 -0.000066 18 H 0.212298 0.000013 19 O -0.866549 0.000036 20 H 0.131922 -0.000010 21 O -0.217189 0.284670 22 O -0.330378 0.709346 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.752521 -0.000090 5 C 2.260982 0.000815 6 C -0.088662 0.000414 9 C 0.156888 0.017427 12 C 0.237783 -0.012274 15 C -0.532276 -0.000335 19 O -0.734627 0.000026 21 O -0.217189 0.284670 22 O -0.330378 0.709346 Electronic spatial extent (au): = 1892.4458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8300 Y= -2.4825 Z= -1.4433 Tot= 4.0318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0381 YY= -53.2099 ZZ= -57.3592 XY= -2.2306 XZ= 0.9921 YZ= -1.9680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5023 YY= 6.3258 ZZ= 2.1765 XY= -2.2306 XZ= 0.9921 YZ= -1.9680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.4517 YYY= -4.1236 ZZZ= 1.2304 XYY= 1.6539 XXY= -17.8069 XXZ= -4.8064 XZZ= 8.9381 YZZ= -4.1758 YYZ= 6.7922 XYZ= 6.9973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2043.7515 YYYY= -299.7444 ZZZZ= -215.0137 XXXY= -36.2420 XXXZ= -20.6624 YYYX= 8.7305 YYYZ= -8.2981 ZZZX= -4.6884 ZZZY= -12.0570 XXYY= -353.7711 XXZZ= -352.2416 YYZZ= -83.4294 XXYZ= -6.6630 YYXZ= -10.9384 ZZXY= 10.3946 N-N= 4.764418876796D+02 E-N=-2.032759872816D+03 KE= 4.590219181965D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01281 -0.00457 -0.00427 2 C(13) 0.00006 0.06960 0.02484 0.02322 3 H(1) 0.00000 0.00158 0.00057 0.00053 4 H(1) 0.00002 0.09236 0.03296 0.03081 5 C(13) 0.00033 0.37659 0.13438 0.12562 6 C(13) -0.00077 -0.86303 -0.30795 -0.28788 7 H(1) 0.00003 0.12613 0.04501 0.04207 8 H(1) 0.00010 0.46130 0.16460 0.15387 9 C(13) 0.00603 6.78127 2.41973 2.26199 10 H(1) -0.00018 -0.78293 -0.27937 -0.26116 11 H(1) -0.00015 -0.65890 -0.23511 -0.21978 12 C(13) -0.01059 -11.91037 -4.24992 -3.97287 13 H(1) 0.00044 1.94988 0.69576 0.65041 14 H(1) 0.00266 11.87405 4.23696 3.96076 15 C(13) 0.00003 0.03820 0.01363 0.01274 16 H(1) 0.00000 -0.00200 -0.00071 -0.00067 17 H(1) 0.00000 0.01660 0.00592 0.00554 18 H(1) 0.00000 -0.01614 -0.00576 -0.00538 19 O(17) -0.00001 0.00707 0.00252 0.00236 20 H(1) 0.00000 0.00154 0.00055 0.00051 21 O(17) 0.04071 -24.67865 -8.80596 -8.23191 22 O(17) 0.03814 -23.12042 -8.24994 -7.71214 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000782 -0.000308 -0.000474 2 Atom 0.001109 -0.000522 -0.000587 3 Atom 0.000824 -0.000469 -0.000354 4 Atom 0.000716 -0.000349 -0.000367 5 Atom 0.002542 -0.001283 -0.001260 6 Atom 0.003822 -0.002032 -0.001790 7 Atom 0.002453 -0.001575 -0.000878 8 Atom 0.002084 -0.000497 -0.001587 9 Atom 0.017126 -0.000365 -0.016761 10 Atom 0.006503 -0.005086 -0.001417 11 Atom 0.012721 -0.004936 -0.007786 12 Atom 0.010062 -0.000564 -0.009498 13 Atom 0.000976 0.006473 -0.007450 14 Atom 0.000843 -0.000615 -0.000228 15 Atom 0.001734 -0.000804 -0.000930 16 Atom 0.001442 -0.000701 -0.000741 17 Atom 0.002069 -0.000767 -0.001302 18 Atom 0.000991 -0.000436 -0.000555 19 Atom 0.001433 -0.000755 -0.000678 20 Atom 0.001109 -0.000576 -0.000533 21 Atom 0.007568 -0.004607 -0.002961 22 Atom 0.003608 0.015662 -0.019270 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000423 0.000114 0.000035 2 Atom 0.000378 0.000239 0.000057 3 Atom 0.000190 0.000386 0.000055 4 Atom 0.000089 0.000042 0.000014 5 Atom 0.000051 -0.000304 0.000048 6 Atom 0.001641 0.001527 0.000296 7 Atom 0.001004 0.001724 0.000448 8 Atom 0.001977 0.000358 0.000242 9 Atom -0.015324 0.000543 -0.000827 10 Atom 0.000578 -0.005418 0.000077 11 Atom -0.002492 0.001041 -0.001489 12 Atom 0.010118 0.006531 0.001620 13 Atom 0.011417 -0.000130 0.001134 14 Atom 0.009586 0.010331 0.007627 15 Atom -0.000558 0.000164 -0.000022 16 Atom -0.000604 0.000585 -0.000183 17 Atom -0.001198 -0.000295 0.000105 18 Atom -0.000377 -0.000026 0.000007 19 Atom 0.000249 -0.000590 -0.000080 20 Atom 0.000473 -0.000537 -0.000156 21 Atom -0.784063 -0.776680 0.846374 22 Atom -1.541221 -1.496690 1.528471 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.259 -0.092 -0.086 -0.1183 0.0865 0.9892 1 H(1) Bbb -0.0005 -0.241 -0.086 -0.081 -0.3119 0.9425 -0.1198 Bcc 0.0009 0.500 0.178 0.167 0.9427 0.3227 0.0845 Baa -0.0006 -0.083 -0.030 -0.028 -0.0775 -0.2555 0.9637 2 C(13) Bbb -0.0006 -0.081 -0.029 -0.027 -0.2402 0.9429 0.2306 Bcc 0.0012 0.165 0.059 0.055 0.9676 0.2136 0.1345 Baa -0.0005 -0.265 -0.095 -0.088 -0.1502 0.9883 0.0276 3 H(1) Bbb -0.0005 -0.250 -0.089 -0.083 -0.2759 -0.0687 0.9587 Bcc 0.0010 0.515 0.184 0.172 0.9494 0.1364 0.2829 Baa -0.0004 -0.200 -0.071 -0.067 0.0082 -0.5028 0.8643 4 H(1) Bbb -0.0004 -0.187 -0.067 -0.062 -0.0917 0.8603 0.5014 Bcc 0.0007 0.387 0.138 0.129 0.9957 0.0834 0.0390 Baa -0.0013 -0.179 -0.064 -0.060 0.0646 -0.7055 0.7058 5 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.0472 0.7086 0.7040 Bcc 0.0026 0.344 0.123 0.115 0.9968 0.0122 -0.0791 Baa -0.0025 -0.334 -0.119 -0.111 -0.3044 0.9108 0.2789 6 C(13) Bbb -0.0021 -0.287 -0.102 -0.096 -0.1466 -0.3341 0.9311 Bcc 0.0046 0.621 0.222 0.207 0.9412 0.2425 0.2352 Baa -0.0018 -0.970 -0.346 -0.324 -0.1598 0.9724 -0.1703 7 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 -0.4083 0.0920 0.9082 Bcc 0.0034 1.828 0.652 0.610 0.8988 0.2146 0.3823 Baa -0.0016 -0.879 -0.314 -0.293 0.1540 -0.4498 0.8798 8 H(1) Bbb -0.0015 -0.825 -0.294 -0.275 -0.4581 0.7564 0.4669 Bcc 0.0032 1.704 0.608 0.568 0.8754 0.4749 0.0896 Baa -0.0168 -2.255 -0.805 -0.752 0.0116 0.0610 0.9981 9 C(13) Bbb -0.0092 -1.240 -0.442 -0.413 0.5026 0.8626 -0.0586 Bcc 0.0260 3.495 1.247 1.166 0.8645 -0.5023 0.0207 Baa -0.0052 -2.778 -0.991 -0.927 -0.1652 0.9526 -0.2555 10 H(1) Bbb -0.0041 -2.168 -0.774 -0.723 0.4218 0.3024 0.8548 Bcc 0.0093 4.946 1.765 1.650 0.8915 0.0335 -0.4518 Baa -0.0084 -4.493 -1.603 -1.499 0.0011 0.3935 0.9193 11 H(1) Bbb -0.0047 -2.517 -0.898 -0.840 0.1530 0.9084 -0.3890 Bcc 0.0131 7.011 2.502 2.338 0.9882 -0.1411 0.0592 Baa -0.0118 -1.578 -0.563 -0.526 -0.3639 0.1972 0.9103 12 C(13) Bbb -0.0059 -0.798 -0.285 -0.266 -0.3977 0.8509 -0.3433 Bcc 0.0177 2.376 0.848 0.792 0.8423 0.4870 0.2312 Baa -0.0086 -4.587 -1.637 -1.530 0.6257 -0.5179 0.5833 13 H(1) Bbb -0.0069 -3.682 -1.314 -1.228 -0.4766 0.3381 0.8115 Bcc 0.0155 8.268 2.950 2.758 0.6175 0.7858 0.0353 Baa -0.0104 -5.575 -1.989 -1.860 0.7767 -0.3517 -0.5226 14 H(1) Bbb -0.0080 -4.280 -1.527 -1.428 -0.0831 0.7651 -0.6385 Bcc 0.0185 9.856 3.517 3.287 0.6244 0.5394 0.5650 Baa -0.0009 -0.127 -0.045 -0.042 -0.1434 -0.4259 0.8933 15 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 0.1581 0.8812 0.4455 Bcc 0.0019 0.250 0.089 0.083 0.9770 -0.2051 0.0590 Baa -0.0009 -0.484 -0.173 -0.162 -0.0721 0.5349 0.8419 16 H(1) Bbb -0.0008 -0.450 -0.161 -0.150 0.3371 0.8075 -0.4841 Bcc 0.0018 0.934 0.333 0.312 0.9387 -0.2489 0.2385 Baa -0.0013 -0.708 -0.253 -0.236 0.0850 -0.0045 0.9964 17 H(1) Bbb -0.0012 -0.643 -0.230 -0.215 0.3415 0.9395 -0.0249 Bcc 0.0025 1.352 0.482 0.451 0.9360 -0.3424 -0.0813 Baa -0.0006 -0.297 -0.106 -0.099 0.0136 -0.0135 0.9998 18 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.2407 0.9705 0.0099 Bcc 0.0011 0.579 0.207 0.193 0.9705 -0.2405 -0.0165 Baa -0.0008 0.060 0.022 0.020 0.2159 0.2624 0.9405 19 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.1689 0.9587 -0.2287 Bcc 0.0016 -0.117 -0.042 -0.039 0.9617 0.1095 -0.2513 Baa -0.0007 -0.380 -0.136 -0.127 -0.0177 0.7796 0.6260 20 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.3703 -0.5765 0.7284 Bcc 0.0014 0.744 0.266 0.248 0.9287 0.2447 -0.2785 Baa -0.8504 61.534 21.957 20.526 0.0415 0.7257 -0.6868 21 O(17) Bbb -0.7546 54.605 19.484 18.214 0.8217 0.3662 0.4367 Bcc 1.6050 -116.139 -41.441 -38.740 -0.5684 0.5824 0.5811 Baa -1.5399 111.428 39.760 37.168 0.4251 0.8127 -0.3985 22 O(17) Bbb -1.5046 108.869 38.847 36.315 0.6974 -0.0134 0.7166 Bcc 3.0445 -220.297 -78.607 -73.483 -0.5770 0.5825 0.5725 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000503262 0.003151114 -0.000117307 2 6 0.001314931 0.000640374 0.000458555 3 1 0.000455081 -0.000102669 0.003179765 4 1 0.002956848 -0.000788819 -0.000772180 5 6 0.000046913 -0.000703750 0.004648892 6 6 -0.000263887 0.000842989 0.000503417 7 1 -0.000228167 0.000097771 0.003184195 8 1 0.000063470 0.003173932 -0.000254204 9 6 -0.000475123 -0.000965398 -0.000754017 10 1 0.000218874 -0.000245742 -0.003172285 11 1 -0.000725362 -0.002793485 0.000651918 12 6 0.004023753 0.003680132 0.002690715 13 1 -0.000478752 0.002945345 -0.001238004 14 1 -0.001031125 0.000211498 0.002793667 15 6 0.000183139 -0.001872352 -0.000137347 16 1 -0.000252713 -0.001230707 0.002835101 17 1 -0.001693691 -0.001802726 -0.001460958 18 1 0.002572677 -0.001542926 -0.000826967 19 8 -0.000519654 -0.006739259 -0.006491107 20 1 0.001578820 0.008179182 -0.002746904 21 8 -0.000464637 0.012754992 -0.012431150 22 8 -0.007784655 -0.016889496 0.009456205 ------------------------------------------------------------------- Cartesian Forces: Max 0.016889496 RMS 0.004085976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020812245 RMS 0.003122479 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00291 0.00303 0.00355 0.00462 Eigenvalues --- 0.00864 0.01122 0.03225 0.03714 0.04290 Eigenvalues --- 0.04705 0.04892 0.04951 0.05374 0.05470 Eigenvalues --- 0.05527 0.05548 0.05664 0.05938 0.06485 Eigenvalues --- 0.08085 0.08697 0.11733 0.12007 0.12474 Eigenvalues --- 0.13802 0.15925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16652 Eigenvalues --- 0.21913 0.21943 0.22054 0.25000 0.27769 Eigenvalues --- 0.28886 0.28966 0.29328 0.30085 0.33600 Eigenvalues --- 0.33854 0.33951 0.34203 0.34219 0.34247 Eigenvalues --- 0.34277 0.34292 0.34332 0.34361 0.34369 Eigenvalues --- 0.34485 0.36645 0.39171 0.53974 0.60924 RFO step: Lambda=-2.67944582D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02973911 RMS(Int)= 0.00012967 Iteration 2 RMS(Cart)= 0.00018368 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 -0.00313 0.00000 -0.00914 -0.00914 2.06499 R2 2.06988 -0.00314 0.00000 -0.00911 -0.00911 2.06077 R3 2.06773 -0.00311 0.00000 -0.00899 -0.00899 2.05874 R4 2.90242 -0.00657 0.00000 -0.02255 -0.02255 2.87987 R5 2.92647 -0.00772 0.00000 -0.02754 -0.02754 2.89893 R6 2.89323 -0.00646 0.00000 -0.02182 -0.02182 2.87141 R7 2.72695 -0.00940 0.00000 -0.02384 -0.02384 2.70311 R8 2.07577 -0.00317 0.00000 -0.00929 -0.00929 2.06648 R9 2.08011 -0.00316 0.00000 -0.00934 -0.00934 2.07077 R10 2.90074 -0.00688 0.00000 -0.02353 -0.02353 2.87721 R11 2.06962 -0.00318 0.00000 -0.00923 -0.00923 2.06039 R12 2.06866 -0.00293 0.00000 -0.00849 -0.00849 2.06016 R13 2.87795 -0.00639 0.00000 -0.02106 -0.02106 2.85689 R14 2.06840 -0.00317 0.00000 -0.00919 -0.00919 2.05921 R15 2.06724 -0.00293 0.00000 -0.00845 -0.00845 2.05879 R16 2.76385 -0.00963 0.00000 -0.02609 -0.02609 2.73777 R17 2.06914 -0.00304 0.00000 -0.00882 -0.00882 2.06033 R18 2.06519 -0.00281 0.00000 -0.00809 -0.00809 2.05710 R19 2.06712 -0.00308 0.00000 -0.00888 -0.00888 2.05824 R20 1.82755 -0.00870 0.00000 -0.01605 -0.01605 1.81150 R21 2.50216 -0.02081 0.00000 -0.03401 -0.03401 2.46815 A1 1.87787 0.00070 0.00000 0.00411 0.00410 1.88197 A2 1.89031 0.00061 0.00000 0.00400 0.00400 1.89431 A3 1.93762 -0.00066 0.00000 -0.00401 -0.00401 1.93360 A4 1.89227 0.00061 0.00000 0.00369 0.00369 1.89595 A5 1.94160 -0.00072 0.00000 -0.00453 -0.00454 1.93707 A6 1.92249 -0.00046 0.00000 -0.00274 -0.00274 1.91975 A7 1.91360 0.00006 0.00000 -0.00197 -0.00197 1.91163 A8 1.92928 0.00027 0.00000 0.00101 0.00099 1.93027 A9 1.91162 -0.00009 0.00000 0.00254 0.00253 1.91416 A10 1.96059 -0.00070 0.00000 -0.00691 -0.00691 1.95368 A11 1.91488 0.00009 0.00000 0.00080 0.00081 1.91569 A12 1.83209 0.00038 0.00000 0.00501 0.00500 1.83710 A13 1.89657 0.00062 0.00000 0.00047 0.00044 1.89701 A14 1.87548 0.00061 0.00000 0.00241 0.00242 1.87790 A15 2.00783 -0.00227 0.00000 -0.01204 -0.01206 1.99577 A16 1.85166 -0.00014 0.00000 0.00565 0.00564 1.85730 A17 1.91644 0.00060 0.00000 0.00090 0.00087 1.91731 A18 1.90914 0.00073 0.00000 0.00402 0.00402 1.91316 A19 1.91513 0.00039 0.00000 0.00110 0.00110 1.91623 A20 1.93167 0.00013 0.00000 -0.00143 -0.00143 1.93024 A21 1.94127 -0.00140 0.00000 -0.00739 -0.00740 1.93387 A22 1.87846 -0.00010 0.00000 0.00319 0.00318 1.88164 A23 1.91109 0.00043 0.00000 0.00204 0.00203 1.91312 A24 1.88489 0.00060 0.00000 0.00289 0.00288 1.88777 A25 1.95938 -0.00014 0.00000 -0.00156 -0.00156 1.95782 A26 1.96541 -0.00041 0.00000 -0.00489 -0.00490 1.96051 A27 1.94031 -0.00085 0.00000 -0.00351 -0.00351 1.93680 A28 1.91794 0.00017 0.00000 0.00112 0.00110 1.91904 A29 1.80472 0.00069 0.00000 0.00617 0.00617 1.81089 A30 1.86737 0.00067 0.00000 0.00383 0.00382 1.87118 A31 1.93440 -0.00064 0.00000 -0.00440 -0.00441 1.92999 A32 1.93651 -0.00059 0.00000 -0.00378 -0.00378 1.93272 A33 1.91821 -0.00035 0.00000 -0.00152 -0.00152 1.91669 A34 1.89666 0.00051 0.00000 0.00196 0.00194 1.89860 A35 1.89494 0.00054 0.00000 0.00362 0.00362 1.89856 A36 1.88182 0.00059 0.00000 0.00455 0.00455 1.88638 A37 1.90078 -0.00196 0.00000 -0.01203 -0.01203 1.88875 A38 1.94749 -0.00363 0.00000 -0.01437 -0.01437 1.93313 D1 0.98901 0.00023 0.00000 0.00375 0.00375 0.99276 D2 -3.12345 -0.00043 0.00000 -0.00570 -0.00570 -3.12916 D3 -1.11304 0.00014 0.00000 0.00241 0.00241 -1.11063 D4 -1.10169 0.00026 0.00000 0.00424 0.00425 -1.09745 D5 1.06903 -0.00040 0.00000 -0.00520 -0.00521 1.06382 D6 3.07944 0.00017 0.00000 0.00290 0.00290 3.08234 D7 3.08273 0.00027 0.00000 0.00438 0.00438 3.08711 D8 -1.02973 -0.00039 0.00000 -0.00507 -0.00507 -1.03481 D9 0.98068 0.00017 0.00000 0.00304 0.00304 0.98372 D10 0.98992 0.00017 0.00000 -0.01217 -0.01217 0.97774 D11 -1.00656 -0.00029 0.00000 -0.02024 -0.02023 -1.02679 D12 -3.13709 -0.00018 0.00000 -0.01923 -0.01922 3.12688 D13 -1.16248 0.00026 0.00000 -0.00723 -0.00724 -1.16972 D14 3.12424 -0.00020 0.00000 -0.01530 -0.01531 3.10893 D15 0.99371 -0.00009 0.00000 -0.01429 -0.01429 0.97941 D16 3.08999 0.00016 0.00000 -0.00978 -0.00978 3.08021 D17 1.09352 -0.00030 0.00000 -0.01784 -0.01784 1.07567 D18 -1.03702 -0.00019 0.00000 -0.01683 -0.01683 -1.05385 D19 -1.15285 0.00007 0.00000 0.00023 0.00023 -1.15262 D20 3.02145 0.00024 0.00000 0.00325 0.00325 3.02470 D21 0.94179 0.00011 0.00000 0.00094 0.00095 0.94273 D22 0.99073 -0.00015 0.00000 -0.00649 -0.00648 0.98426 D23 -1.11814 0.00002 0.00000 -0.00346 -0.00346 -1.12160 D24 3.08538 -0.00011 0.00000 -0.00577 -0.00576 3.07961 D25 3.07059 -0.00018 0.00000 -0.00612 -0.00612 3.06447 D26 0.96172 -0.00001 0.00000 -0.00309 -0.00310 0.95861 D27 -1.11795 -0.00014 0.00000 -0.00540 -0.00541 -1.12336 D28 0.88295 -0.00003 0.00000 0.00535 0.00535 0.88830 D29 -1.21832 -0.00012 0.00000 0.00569 0.00569 -1.21263 D30 2.95462 0.00045 0.00000 0.01056 0.01057 2.96519 D31 0.87078 0.00016 0.00000 0.00408 0.00407 0.87486 D32 -1.19976 -0.00004 0.00000 0.00034 0.00034 -1.19943 D33 2.98805 0.00004 0.00000 0.00253 0.00252 2.99058 D34 3.01639 -0.00021 0.00000 -0.00340 -0.00340 3.01299 D35 0.94584 -0.00041 0.00000 -0.00714 -0.00713 0.93871 D36 -1.14953 -0.00033 0.00000 -0.00495 -0.00495 -1.15448 D37 -1.24148 0.00038 0.00000 0.00622 0.00623 -1.23526 D38 2.97115 0.00018 0.00000 0.00248 0.00249 2.97365 D39 0.87578 0.00026 0.00000 0.00468 0.00468 0.88046 D40 -1.13209 0.00008 0.00000 0.00090 0.00089 -1.13120 D41 1.04365 -0.00013 0.00000 -0.00268 -0.00268 1.04097 D42 3.13895 -0.00015 0.00000 -0.00360 -0.00360 3.13535 D43 0.98754 -0.00006 0.00000 -0.00118 -0.00119 0.98635 D44 -3.11991 -0.00027 0.00000 -0.00475 -0.00476 -3.12466 D45 -1.02461 -0.00029 0.00000 -0.00568 -0.00568 -1.03029 D46 3.02823 0.00039 0.00000 0.00536 0.00536 3.03359 D47 -1.07921 0.00018 0.00000 0.00179 0.00179 -1.07742 D48 1.01609 0.00016 0.00000 0.00086 0.00087 1.01696 D49 -1.34401 0.00031 0.00000 0.01759 0.01760 -1.32642 D50 2.83323 0.00050 0.00000 0.01757 0.01758 2.85081 D51 0.80849 -0.00028 0.00000 0.01190 0.01188 0.82037 Item Value Threshold Converged? Maximum Force 0.020812 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.152876 0.001800 NO RMS Displacement 0.029684 0.001200 NO Predicted change in Energy=-1.354447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.975935 -1.696111 -0.536520 2 6 0 -2.981083 -0.616038 -0.702386 3 1 0 -2.934868 -0.443214 -1.778125 4 1 0 -3.919894 -0.212165 -0.325024 5 6 0 -1.806266 0.045810 0.007695 6 6 0 -0.493914 -0.585130 -0.474949 7 1 0 -0.441874 -0.496143 -1.563612 8 1 0 -0.540846 -1.657355 -0.253778 9 6 0 0.757941 0.012013 0.153102 10 1 0 0.648638 0.041947 1.237506 11 1 0 0.911575 1.033690 -0.194881 12 6 0 1.980677 -0.798860 -0.211514 13 1 0 1.943845 -1.806741 0.201085 14 1 0 2.141805 -0.843508 -1.288075 15 6 0 -1.827544 1.549283 -0.211274 16 1 0 -1.654692 1.786126 -1.261384 17 1 0 -1.061356 2.037055 0.388743 18 1 0 -2.795501 1.951820 0.084228 19 8 0 -1.936558 -0.130615 1.421208 20 1 0 -2.087579 -1.061273 1.594397 21 8 0 3.175333 -0.228937 0.377469 22 8 0 3.550843 0.837135 -0.277018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092747 0.000000 3 H 1.764376 1.090513 0.000000 4 H 1.771408 1.089441 1.770639 0.000000 5 C 2.167621 1.523959 2.168418 2.155151 0.000000 6 C 2.720018 2.497738 2.770679 3.449481 1.534046 7 H 2.986018 2.683965 2.502765 3.702886 2.150415 8 H 2.451754 2.690789 3.086926 3.675815 2.137855 9 C 4.163543 3.886722 4.192100 4.707547 2.568549 10 H 4.393807 4.167854 4.708601 4.835034 2.745725 11 H 4.762485 4.258163 4.413959 4.991211 2.898898 12 C 5.047641 4.989333 5.171395 5.930753 3.886188 13 H 4.975995 5.146742 5.438595 6.099418 4.187204 14 H 5.242426 5.161275 5.115955 6.170111 4.249374 15 C 3.457914 2.502091 2.766086 2.737438 1.519484 16 H 3.794349 2.800390 2.622180 3.162448 2.159222 17 H 4.296306 3.451785 3.789076 3.706709 2.159895 18 H 3.704765 2.692044 3.037099 2.472768 2.148794 19 O 2.713629 2.415848 3.366017 2.643785 1.430427 20 H 2.394369 2.504356 3.531827 2.786134 1.955094 21 O 6.389528 6.262379 6.482828 7.129939 5.002854 22 O 7.005962 6.705126 6.779164 7.544220 5.422719 6 7 8 9 10 6 C 0.000000 7 H 1.093533 0.000000 8 H 1.095804 1.753246 0.000000 9 C 1.522553 2.155199 2.153877 0.000000 10 H 2.152011 3.053689 2.554687 1.090310 0.000000 11 H 2.162040 2.458788 3.058548 1.090192 1.761937 12 C 2.497735 2.790799 2.663997 1.511801 2.140314 13 H 2.809275 3.243991 2.530397 2.171759 2.483823 14 H 2.770370 2.621447 2.988099 2.173474 3.064660 15 C 2.530576 2.816499 3.455420 3.029967 3.240757 16 H 2.754767 2.602119 3.756792 3.311955 3.819940 17 H 2.818476 3.257689 3.785819 2.732428 2.761328 18 H 3.470748 3.774580 4.268941 4.049017 4.103627 19 O 2.425534 3.358100 2.661677 2.981402 2.597453 20 H 2.654934 3.605653 2.482629 3.365450 2.971758 21 O 3.783763 4.113804 4.030985 2.439709 2.682765 22 O 4.292095 4.401676 4.792175 2.943830 3.368813 11 12 13 14 15 11 H 0.000000 12 C 2.121672 0.000000 13 H 3.048019 1.089688 0.000000 14 H 2.496480 1.089467 1.784545 0.000000 15 C 2.787271 4.473961 5.065207 4.758223 0.000000 16 H 2.879118 4.582607 5.291217 4.618342 1.090278 17 H 2.289065 4.201986 4.882747 4.622727 1.088570 18 H 3.829266 5.519563 6.049945 5.837300 1.089172 19 O 3.475516 4.296168 4.399503 4.947876 2.344981 20 H 4.072507 4.458798 4.330060 5.122866 3.184818 21 O 2.654507 1.448764 2.009264 2.054243 5.342047 22 O 2.647851 2.268522 3.130672 2.414992 5.425729 16 17 18 19 20 16 H 0.000000 17 H 1.771421 0.000000 18 H 1.771883 1.762740 0.000000 19 O 3.309025 2.555534 2.619510 0.000000 20 H 4.055929 3.479421 3.443907 0.958606 0.000000 21 O 5.484110 4.804620 6.363375 5.218283 5.465522 22 O 5.382115 4.812009 6.453611 5.825125 6.236822 21 22 21 O 0.000000 22 O 1.306090 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.972796 -1.679758 -0.556163 2 6 0 -2.973180 -0.598094 -0.711398 3 1 0 -2.924347 -0.414891 -1.785302 4 1 0 -3.910977 -0.194053 -0.331702 5 6 0 -1.796891 0.051848 0.007192 6 6 0 -0.486310 -0.579764 -0.479370 7 1 0 -0.431977 -0.480290 -1.567012 8 1 0 -0.538072 -1.653908 -0.268845 9 6 0 0.766893 0.005964 0.156691 10 1 0 0.655796 0.025684 1.241147 11 1 0 0.925371 1.030366 -0.180952 12 6 0 1.986904 -0.806359 -0.213775 13 1 0 1.945171 -1.818089 0.188819 14 1 0 2.149751 -0.841086 -1.290443 15 6 0 -1.811558 1.557478 -0.197003 16 1 0 -1.635869 1.803918 -1.244431 17 1 0 -1.044419 2.036135 0.409109 18 1 0 -2.778360 1.961110 0.100773 19 8 0 -1.930412 -0.137928 1.418673 20 1 0 -2.085591 -1.069609 1.582432 21 8 0 3.182866 -0.247228 0.382853 22 8 0 3.563944 0.823660 -0.260459 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6004347 0.6448889 0.6275276 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 481.2957904208 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 481.2813791800 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005138 0.000132 0.000704 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045698879 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000120399 -0.000071900 -0.000076017 2 6 -0.000712312 0.000109640 -0.000310449 3 1 -0.000138755 -0.000095195 0.000056973 4 1 -0.000199252 -0.000176921 -0.000129167 5 6 -0.000343558 0.000155157 0.002031144 6 6 0.000312053 0.000379766 -0.000297477 7 1 0.000137304 -0.000255209 0.000002699 8 1 0.000133079 -0.000103179 -0.000127837 9 6 0.000077591 -0.000796046 -0.000521698 10 1 -0.000019720 0.000106799 0.000078186 11 1 0.000109827 -0.000207330 0.000033740 12 6 0.002479300 0.000264837 0.002617608 13 1 -0.000722382 -0.000359358 -0.000289119 14 1 -0.000134904 -0.000303392 -0.000197473 15 6 -0.000194572 0.000662389 -0.000409910 16 1 0.000025685 0.000229244 0.000041370 17 1 -0.000315341 0.000210047 -0.000069607 18 1 0.000047951 0.000240518 -0.000095598 19 8 -0.000332184 -0.000968603 -0.001316094 20 1 0.000084251 0.000228380 0.000781308 21 8 -0.000470022 0.003341899 -0.004693572 22 8 0.000296362 -0.002591544 0.002890987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693572 RMS 0.001054383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312491 RMS 0.000699377 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.35D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1468D-01 Trust test= 9.47D-01 RLast= 1.05D-01 DXMaxT set to 3.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00291 0.00303 0.00355 0.00462 Eigenvalues --- 0.00863 0.01122 0.03301 0.03759 0.04335 Eigenvalues --- 0.04751 0.04914 0.04984 0.05382 0.05515 Eigenvalues --- 0.05574 0.05583 0.05687 0.05931 0.06451 Eigenvalues --- 0.08012 0.08573 0.11652 0.11952 0.12384 Eigenvalues --- 0.13787 0.15921 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16229 0.16594 Eigenvalues --- 0.21912 0.22024 0.22184 0.24764 0.28087 Eigenvalues --- 0.28921 0.29182 0.29848 0.32050 0.33648 Eigenvalues --- 0.33880 0.33997 0.34198 0.34232 0.34248 Eigenvalues --- 0.34261 0.34316 0.34346 0.34363 0.34462 Eigenvalues --- 0.35477 0.36774 0.39041 0.53288 0.56617 RFO step: Lambda=-2.02053527D-04 EMin= 2.30973681D-03 Quartic linear search produced a step of -0.05151. Iteration 1 RMS(Cart)= 0.01238212 RMS(Int)= 0.00006873 Iteration 2 RMS(Cart)= 0.00008478 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06499 0.00006 0.00047 -0.00101 -0.00054 2.06446 R2 2.06077 -0.00008 0.00047 -0.00138 -0.00091 2.05986 R3 2.05874 0.00006 0.00046 -0.00098 -0.00052 2.05823 R4 2.87987 0.00122 0.00116 0.00110 0.00226 2.88213 R5 2.89893 0.00225 0.00142 0.00416 0.00557 2.90450 R6 2.87141 0.00141 0.00112 0.00176 0.00289 2.87429 R7 2.70311 -0.00042 0.00123 -0.00405 -0.00282 2.70029 R8 2.06648 -0.00002 0.00048 -0.00124 -0.00076 2.06572 R9 2.07077 0.00007 0.00048 -0.00100 -0.00052 2.07025 R10 2.87721 0.00108 0.00121 0.00052 0.00173 2.87894 R11 2.06039 0.00008 0.00048 -0.00095 -0.00048 2.05991 R12 2.06016 -0.00019 0.00044 -0.00161 -0.00117 2.05899 R13 2.85689 0.00090 0.00108 0.00015 0.00123 2.85812 R14 2.05921 0.00025 0.00047 -0.00049 -0.00002 2.05919 R15 2.05879 0.00019 0.00044 -0.00056 -0.00013 2.05866 R16 2.73777 -0.00058 0.00134 -0.00484 -0.00349 2.73427 R17 2.06033 0.00001 0.00045 -0.00109 -0.00064 2.05969 R18 2.05710 -0.00017 0.00042 -0.00149 -0.00107 2.05603 R19 2.05824 0.00002 0.00046 -0.00108 -0.00062 2.05761 R20 1.81150 -0.00009 0.00083 -0.00221 -0.00138 1.81012 R21 2.46815 -0.00348 0.00175 -0.00974 -0.00799 2.46016 A1 1.88197 -0.00016 -0.00021 -0.00068 -0.00089 1.88108 A2 1.89431 -0.00024 -0.00021 -0.00085 -0.00106 1.89325 A3 1.93360 0.00010 0.00021 -0.00004 0.00016 1.93377 A4 1.89595 -0.00022 -0.00019 -0.00057 -0.00076 1.89519 A5 1.93707 0.00013 0.00023 0.00018 0.00042 1.93748 A6 1.91975 0.00035 0.00014 0.00187 0.00202 1.92177 A7 1.91163 0.00007 0.00010 -0.00092 -0.00081 1.91082 A8 1.93027 -0.00041 -0.00005 -0.00343 -0.00348 1.92679 A9 1.91416 -0.00007 -0.00013 -0.00141 -0.00154 1.91262 A10 1.95368 0.00026 0.00036 0.00150 0.00185 1.95553 A11 1.91569 -0.00007 -0.00004 0.00120 0.00116 1.91684 A12 1.83710 0.00021 -0.00026 0.00317 0.00290 1.84000 A13 1.89701 -0.00036 -0.00002 0.00105 0.00102 1.89803 A14 1.87790 -0.00049 -0.00012 -0.00183 -0.00195 1.87595 A15 1.99577 0.00173 0.00062 0.00712 0.00774 2.00351 A16 1.85730 0.00015 -0.00029 -0.00276 -0.00306 1.85424 A17 1.91731 -0.00055 -0.00004 -0.00114 -0.00121 1.91610 A18 1.91316 -0.00057 -0.00021 -0.00311 -0.00331 1.90985 A19 1.91623 -0.00020 -0.00006 -0.00009 -0.00015 1.91608 A20 1.93024 -0.00016 0.00007 -0.00068 -0.00060 1.92964 A21 1.93387 0.00075 0.00038 0.00268 0.00306 1.93693 A22 1.88164 0.00010 -0.00016 -0.00046 -0.00062 1.88102 A23 1.91312 -0.00020 -0.00010 -0.00013 -0.00024 1.91288 A24 1.88777 -0.00031 -0.00015 -0.00142 -0.00156 1.88621 A25 1.95782 -0.00071 0.00008 -0.00490 -0.00485 1.95298 A26 1.96051 -0.00024 0.00025 -0.00312 -0.00288 1.95763 A27 1.93680 0.00114 0.00018 0.00608 0.00626 1.94306 A28 1.91904 0.00003 -0.00006 -0.00391 -0.00399 1.91505 A29 1.81089 0.00021 -0.00032 0.00645 0.00614 1.81703 A30 1.87118 -0.00038 -0.00020 0.00036 0.00017 1.87136 A31 1.92999 0.00022 0.00023 0.00089 0.00111 1.93110 A32 1.93272 0.00033 0.00019 0.00150 0.00170 1.93442 A33 1.91669 0.00024 0.00008 0.00101 0.00109 1.91778 A34 1.89860 -0.00024 -0.00010 -0.00079 -0.00089 1.89771 A35 1.89856 -0.00025 -0.00019 -0.00111 -0.00130 1.89726 A36 1.88638 -0.00032 -0.00023 -0.00162 -0.00186 1.88452 A37 1.88875 0.00146 0.00062 0.00707 0.00769 1.89644 A38 1.93313 0.00431 0.00074 0.01450 0.01524 1.94836 D1 0.99276 -0.00009 -0.00019 -0.00267 -0.00287 0.98989 D2 -3.12916 0.00002 0.00029 -0.00374 -0.00344 -3.13260 D3 -1.11063 0.00000 -0.00012 -0.00270 -0.00283 -1.11346 D4 -1.09745 -0.00005 -0.00022 -0.00191 -0.00213 -1.09958 D5 1.06382 0.00006 0.00027 -0.00298 -0.00271 1.06111 D6 3.08234 0.00004 -0.00015 -0.00195 -0.00209 3.08025 D7 3.08711 -0.00008 -0.00023 -0.00255 -0.00278 3.08434 D8 -1.03481 0.00002 0.00026 -0.00361 -0.00335 -1.03816 D9 0.98372 0.00000 -0.00016 -0.00258 -0.00274 0.98098 D10 0.97774 -0.00022 0.00063 -0.00592 -0.00530 0.97244 D11 -1.02679 0.00004 0.00104 -0.00227 -0.00123 -1.02802 D12 3.12688 0.00000 0.00099 -0.00163 -0.00064 3.12624 D13 -1.16972 0.00007 0.00037 -0.00191 -0.00155 -1.17127 D14 3.10893 0.00033 0.00079 0.00174 0.00253 3.11146 D15 0.97941 0.00029 0.00074 0.00238 0.00312 0.98253 D16 3.08021 -0.00031 0.00050 -0.00748 -0.00698 3.07322 D17 1.07567 -0.00005 0.00092 -0.00383 -0.00291 1.07276 D18 -1.05385 -0.00008 0.00087 -0.00319 -0.00232 -1.05617 D19 -1.15262 -0.00008 -0.00001 -0.01404 -0.01405 -1.16667 D20 3.02470 -0.00014 -0.00017 -0.01463 -0.01480 3.00990 D21 0.94273 -0.00010 -0.00005 -0.01421 -0.01426 0.92848 D22 0.98426 -0.00010 0.00033 -0.01662 -0.01629 0.96796 D23 -1.12160 -0.00016 0.00018 -0.01722 -0.01704 -1.13864 D24 3.07961 -0.00011 0.00030 -0.01679 -0.01650 3.06311 D25 3.06447 0.00009 0.00032 -0.01243 -0.01211 3.05236 D26 0.95861 0.00003 0.00016 -0.01302 -0.01286 0.94576 D27 -1.12336 0.00007 0.00028 -0.01260 -0.01231 -1.13567 D28 0.88830 0.00019 -0.00028 0.00693 0.00665 0.89496 D29 -1.21263 0.00019 -0.00029 0.00819 0.00790 -1.20473 D30 2.96519 -0.00020 -0.00054 0.00394 0.00339 2.96858 D31 0.87486 -0.00018 -0.00021 -0.01391 -0.01413 0.86073 D32 -1.19943 -0.00008 -0.00002 -0.01287 -0.01289 -1.21231 D33 2.99058 -0.00008 -0.00013 -0.01240 -0.01253 2.97804 D34 3.01299 0.00017 0.00018 -0.00831 -0.00814 3.00485 D35 0.93871 0.00027 0.00037 -0.00727 -0.00690 0.93180 D36 -1.15448 0.00026 0.00025 -0.00680 -0.00655 -1.16102 D37 -1.23526 -0.00030 -0.00032 -0.01413 -0.01444 -1.24970 D38 2.97365 -0.00020 -0.00013 -0.01308 -0.01321 2.96044 D39 0.88046 -0.00020 -0.00024 -0.01261 -0.01285 0.86761 D40 -1.13120 0.00040 -0.00005 0.00381 0.00375 -1.12745 D41 1.04097 -0.00030 0.00014 -0.00762 -0.00747 1.03350 D42 3.13535 -0.00015 0.00019 -0.00505 -0.00486 3.13048 D43 0.98635 0.00049 0.00006 0.00534 0.00539 0.99174 D44 -3.12466 -0.00021 0.00025 -0.00609 -0.00584 -3.13050 D45 -1.03029 -0.00005 0.00029 -0.00352 -0.00323 -1.03351 D46 3.03359 0.00033 -0.00028 0.00390 0.00362 3.03721 D47 -1.07742 -0.00037 -0.00009 -0.00752 -0.00761 -1.08503 D48 1.01696 -0.00022 -0.00004 -0.00495 -0.00500 1.01196 D49 -1.32642 -0.00003 -0.00091 0.01122 0.01033 -1.31609 D50 2.85081 0.00011 -0.00091 0.01011 0.00919 2.86000 D51 0.82037 0.00014 -0.00061 0.01136 0.01076 0.83113 Item Value Threshold Converged? Maximum Force 0.004312 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.052948 0.001800 NO RMS Displacement 0.012387 0.001200 NO Predicted change in Energy=-1.048401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.970193 -1.697646 -0.543551 2 6 0 -2.981466 -0.616992 -0.703350 3 1 0 -2.936732 -0.438954 -1.777813 4 1 0 -3.923270 -0.221932 -0.324911 5 6 0 -1.809219 0.048210 0.010406 6 6 0 -0.491827 -0.577322 -0.474925 7 1 0 -0.441391 -0.489924 -1.563389 8 1 0 -0.536141 -1.649714 -0.255390 9 6 0 0.765060 0.016063 0.148841 10 1 0 0.655559 0.055933 1.232652 11 1 0 0.925141 1.033392 -0.206939 12 6 0 1.985273 -0.803231 -0.208019 13 1 0 1.937032 -1.807887 0.211191 14 1 0 2.140893 -0.861183 -1.284687 15 6 0 -1.840886 1.553202 -0.207473 16 1 0 -1.655054 1.793949 -1.254124 17 1 0 -1.089375 2.048580 0.403737 18 1 0 -2.816051 1.947607 0.073734 19 8 0 -1.941558 -0.134388 1.421432 20 1 0 -2.083174 -1.065130 1.598037 21 8 0 3.185871 -0.237775 0.368510 22 8 0 3.574253 0.823932 -0.277076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092463 0.000000 3 H 1.763187 1.090032 0.000000 4 H 1.770280 1.089167 1.769542 0.000000 5 C 2.168581 1.525157 2.169410 2.157458 0.000000 6 C 2.720686 2.500410 2.773846 3.453058 1.536997 7 H 2.982198 2.684733 2.505055 3.705284 2.153456 8 H 2.451519 2.691987 3.089749 3.676416 2.138766 9 C 4.167532 3.894027 4.197892 4.718212 2.578199 10 H 4.401820 4.174792 4.713000 4.844470 2.751195 11 H 4.769225 4.269867 4.421482 5.009675 2.914540 12 C 5.046703 4.994851 5.179101 5.938220 3.894975 13 H 4.966151 5.142591 5.439089 6.094736 4.185667 14 H 5.231840 5.161021 5.118957 6.172834 4.255308 15 C 3.457788 2.501311 2.763246 2.738835 1.521011 16 H 3.798123 2.806307 2.627318 3.173644 2.161113 17 H 4.297563 3.451221 3.789421 3.703663 2.162028 18 H 3.700361 2.684844 3.022989 2.468147 2.150681 19 O 2.713489 2.414335 3.364268 2.642832 1.428933 20 H 2.402764 2.510804 3.537940 2.791892 1.958354 21 O 6.392199 6.271263 6.491028 7.142897 5.016069 22 O 7.018485 6.725728 6.800001 7.570269 5.446665 6 7 8 9 10 6 C 0.000000 7 H 1.093131 0.000000 8 H 1.095529 1.750700 0.000000 9 C 1.523468 2.154827 2.152055 0.000000 10 H 2.152517 3.052721 2.558056 1.090058 0.000000 11 H 2.161947 2.455170 3.055609 1.089570 1.760830 12 C 2.501659 2.797121 2.660133 1.512452 2.140522 13 H 2.807918 3.247008 2.521766 2.168917 2.481810 14 H 2.769026 2.623680 2.974515 2.171976 3.063383 15 C 2.535868 2.823378 3.458804 3.046426 3.247771 16 H 2.753757 2.604746 3.756095 3.314535 3.813619 17 H 2.832750 3.276198 3.797091 2.763155 2.775344 18 H 3.475386 3.776339 4.271654 4.069503 4.119902 19 O 2.427773 3.359474 2.661417 2.994646 2.610915 20 H 2.658480 3.608452 2.483997 3.373661 2.981770 21 O 3.788422 4.117383 4.029416 2.443975 2.689885 22 O 4.305306 4.416584 4.797367 2.953916 3.374592 11 12 13 14 15 11 H 0.000000 12 C 2.120629 0.000000 13 H 3.044934 1.089678 0.000000 14 H 2.495798 1.089399 1.781982 0.000000 15 C 2.814447 4.493582 5.073940 4.779562 0.000000 16 H 2.886598 4.592566 5.293719 4.632480 1.089941 17 H 2.337051 4.237987 4.905971 4.663918 1.088002 18 H 3.861487 5.540686 6.059243 5.857123 1.088842 19 O 3.497608 4.303773 4.394171 4.951536 2.347643 20 H 4.087994 4.459002 4.317070 5.118050 3.189707 21 O 2.656672 1.446915 2.012362 2.052725 5.367276 22 O 2.658305 2.275365 3.137733 2.430928 5.464468 16 17 18 19 20 16 H 0.000000 17 H 1.770123 0.000000 18 H 1.770517 1.760826 0.000000 19 O 3.310464 2.554852 2.629778 0.000000 20 H 4.061089 3.479825 3.455024 0.957875 0.000000 21 O 5.495034 4.848339 6.394204 5.235443 5.473490 22 O 5.407514 4.869568 6.497822 5.850425 6.252287 21 22 21 O 0.000000 22 O 1.301862 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.965325 -1.686270 -0.565518 2 6 0 -2.974167 -0.604049 -0.714497 3 1 0 -2.926308 -0.415332 -1.787001 4 1 0 -3.916214 -0.211024 -0.334546 5 6 0 -1.802542 0.051746 0.008919 6 6 0 -0.485061 -0.571377 -0.479261 7 1 0 -0.431633 -0.473166 -1.566659 8 1 0 -0.531945 -1.645831 -0.270609 9 6 0 0.771304 0.013347 0.153669 10 1 0 0.659060 0.042556 1.237539 11 1 0 0.934205 1.033888 -0.191474 12 6 0 1.990911 -0.804633 -0.208241 13 1 0 1.939708 -1.813349 0.200744 14 1 0 2.149221 -0.852081 -1.285031 15 6 0 -1.830837 1.558905 -0.193934 16 1 0 -1.641836 1.809782 -1.237634 17 1 0 -1.079995 2.046708 0.424153 18 1 0 -2.805992 1.952313 0.088697 19 8 0 -1.938889 -0.144740 1.417696 20 1 0 -2.082700 -1.076936 1.584589 21 8 0 3.191058 -0.247256 0.377028 22 8 0 3.583095 0.820134 -0.256871 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6045843 0.6407601 0.6235207 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7153290139 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7009306059 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000552 0.000218 -0.000504 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045794647 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000054449 -0.000266407 0.000003663 2 6 -0.000063486 -0.000151221 -0.000359270 3 1 -0.000073041 0.000005861 -0.000280214 4 1 -0.000152477 0.000076312 0.000103212 5 6 -0.000022226 -0.000187461 0.000922351 6 6 0.000081186 0.000062548 -0.000117946 7 1 -0.000019300 0.000001329 -0.000236200 8 1 -0.000105319 -0.000358150 0.000020250 9 6 -0.000378604 0.000246436 -0.000083400 10 1 -0.000039156 0.000065997 0.000342354 11 1 -0.000068866 0.000453953 0.000002852 12 6 0.000831183 0.000486786 0.000318933 13 1 0.000234504 -0.000118174 0.000129677 14 1 -0.000070814 -0.000151296 -0.000521266 15 6 0.000136623 -0.000033145 -0.000038570 16 1 0.000036076 0.000035033 -0.000192816 17 1 0.000318229 0.000131627 0.000172316 18 1 -0.000215502 0.000169393 0.000051509 19 8 0.000188197 0.000654748 -0.000415764 20 1 -0.000012068 -0.000496960 0.000170182 21 8 -0.000184075 -0.000233064 -0.000109339 22 8 -0.000366614 -0.000394144 0.000117484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922351 RMS 0.000275899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699265 RMS 0.000208902 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.58D-05 DEPred=-1.05D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 5.2923D-01 2.0591D-01 Trust test= 9.13D-01 RLast= 6.86D-02 DXMaxT set to 3.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00291 0.00306 0.00361 0.00461 Eigenvalues --- 0.00848 0.01113 0.03271 0.03744 0.04299 Eigenvalues --- 0.04753 0.04899 0.04955 0.05355 0.05513 Eigenvalues --- 0.05566 0.05570 0.05675 0.06013 0.06596 Eigenvalues --- 0.08046 0.08671 0.11698 0.11978 0.12436 Eigenvalues --- 0.13933 0.15741 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16215 0.16606 Eigenvalues --- 0.21739 0.21920 0.22644 0.26395 0.28496 Eigenvalues --- 0.29098 0.29242 0.30328 0.30403 0.33645 Eigenvalues --- 0.33875 0.33983 0.34198 0.34232 0.34258 Eigenvalues --- 0.34271 0.34314 0.34356 0.34407 0.34457 Eigenvalues --- 0.35474 0.37766 0.39143 0.53505 0.54688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.08837238D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93027 0.06973 Iteration 1 RMS(Cart)= 0.00516299 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 0.00026 0.00004 0.00061 0.00065 2.06511 R2 2.05986 0.00027 0.00006 0.00058 0.00064 2.06050 R3 2.05823 0.00020 0.00004 0.00043 0.00046 2.05869 R4 2.88213 0.00066 -0.00016 0.00246 0.00230 2.88443 R5 2.90450 -0.00005 -0.00039 0.00072 0.00033 2.90483 R6 2.87429 0.00030 -0.00020 0.00139 0.00119 2.87548 R7 2.70029 -0.00028 0.00020 -0.00116 -0.00097 2.69933 R8 2.06572 0.00023 0.00005 0.00050 0.00055 2.06627 R9 2.07025 0.00036 0.00004 0.00089 0.00092 2.07117 R10 2.87894 0.00018 -0.00012 0.00084 0.00072 2.87966 R11 2.05991 0.00035 0.00003 0.00084 0.00088 2.06079 R12 2.05899 0.00041 0.00008 0.00090 0.00098 2.05997 R13 2.85812 0.00060 -0.00009 0.00201 0.00193 2.86005 R14 2.05919 0.00015 0.00000 0.00039 0.00039 2.05958 R15 2.05866 0.00051 0.00001 0.00135 0.00136 2.06002 R16 2.73427 -0.00070 0.00024 -0.00238 -0.00214 2.73213 R17 2.05969 0.00020 0.00004 0.00042 0.00046 2.06015 R18 2.05603 0.00038 0.00007 0.00082 0.00089 2.05692 R19 2.05761 0.00027 0.00004 0.00060 0.00065 2.05826 R20 1.81012 0.00052 0.00010 0.00063 0.00073 1.81085 R21 2.46016 -0.00049 0.00056 -0.00213 -0.00157 2.45859 A1 1.88108 -0.00008 0.00006 -0.00034 -0.00027 1.88081 A2 1.89325 -0.00002 0.00007 -0.00051 -0.00044 1.89281 A3 1.93377 0.00009 -0.00001 0.00055 0.00054 1.93431 A4 1.89519 -0.00003 0.00005 -0.00034 -0.00028 1.89491 A5 1.93748 0.00013 -0.00003 0.00095 0.00092 1.93840 A6 1.92177 -0.00009 -0.00014 -0.00036 -0.00050 1.92127 A7 1.91082 0.00000 0.00006 0.00003 0.00009 1.91090 A8 1.92679 0.00019 0.00024 0.00062 0.00086 1.92765 A9 1.91262 0.00008 0.00011 0.00190 0.00201 1.91463 A10 1.95553 -0.00026 -0.00013 -0.00250 -0.00262 1.95290 A11 1.91684 0.00005 -0.00008 0.00013 0.00005 1.91689 A12 1.84000 -0.00005 -0.00020 -0.00010 -0.00030 1.83970 A13 1.89803 0.00016 -0.00007 0.00006 -0.00001 1.89802 A14 1.87595 0.00014 0.00014 0.00032 0.00045 1.87641 A15 2.00351 -0.00059 -0.00054 -0.00140 -0.00194 2.00157 A16 1.85424 -0.00011 0.00021 -0.00033 -0.00011 1.85413 A17 1.91610 0.00017 0.00008 0.00008 0.00016 1.91626 A18 1.90985 0.00026 0.00023 0.00134 0.00157 1.91142 A19 1.91608 0.00005 0.00001 -0.00006 -0.00005 1.91603 A20 1.92964 -0.00002 0.00004 -0.00030 -0.00026 1.92938 A21 1.93693 -0.00013 -0.00021 0.00013 -0.00009 1.93685 A22 1.88102 -0.00008 0.00004 -0.00102 -0.00097 1.88004 A23 1.91288 0.00003 0.00002 0.00010 0.00011 1.91300 A24 1.88621 0.00015 0.00011 0.00114 0.00124 1.88745 A25 1.95298 0.00018 0.00034 -0.00001 0.00033 1.95331 A26 1.95763 -0.00013 0.00020 -0.00071 -0.00051 1.95711 A27 1.94306 0.00013 -0.00044 0.00167 0.00124 1.94429 A28 1.91505 -0.00004 0.00028 -0.00116 -0.00088 1.91417 A29 1.81703 -0.00027 -0.00043 -0.00143 -0.00186 1.81517 A30 1.87136 0.00012 -0.00001 0.00166 0.00164 1.87300 A31 1.93110 -0.00003 -0.00008 -0.00014 -0.00022 1.93089 A32 1.93442 -0.00008 -0.00012 -0.00025 -0.00036 1.93406 A33 1.91778 0.00014 -0.00008 0.00121 0.00114 1.91891 A34 1.89771 0.00001 0.00006 -0.00051 -0.00045 1.89726 A35 1.89726 -0.00004 0.00009 -0.00026 -0.00017 1.89709 A36 1.88452 0.00000 0.00013 -0.00007 0.00006 1.88458 A37 1.89644 0.00013 -0.00054 0.00202 0.00148 1.89792 A38 1.94836 -0.00061 -0.00106 0.00028 -0.00078 1.94758 D1 0.98989 0.00012 0.00020 -0.00083 -0.00063 0.98926 D2 -3.13260 -0.00008 0.00024 -0.00354 -0.00330 -3.13591 D3 -1.11346 0.00001 0.00020 -0.00219 -0.00200 -1.11546 D4 -1.09958 0.00008 0.00015 -0.00140 -0.00125 -1.10083 D5 1.06111 -0.00012 0.00019 -0.00411 -0.00392 1.05719 D6 3.08025 -0.00003 0.00015 -0.00276 -0.00261 3.07764 D7 3.08434 0.00009 0.00019 -0.00135 -0.00116 3.08318 D8 -1.03816 -0.00011 0.00023 -0.00406 -0.00383 -1.04199 D9 0.98098 -0.00002 0.00019 -0.00271 -0.00252 0.97846 D10 0.97244 0.00000 0.00037 -0.00603 -0.00566 0.96678 D11 -1.02802 -0.00003 0.00009 -0.00584 -0.00576 -1.03377 D12 3.12624 -0.00008 0.00004 -0.00688 -0.00684 3.11940 D13 -1.17127 -0.00006 0.00011 -0.00514 -0.00504 -1.17630 D14 3.11146 -0.00009 -0.00018 -0.00495 -0.00513 3.10633 D15 0.98253 -0.00014 -0.00022 -0.00599 -0.00621 0.97632 D16 3.07322 0.00013 0.00049 -0.00359 -0.00310 3.07012 D17 1.07276 0.00010 0.00020 -0.00340 -0.00320 1.06957 D18 -1.05617 0.00005 0.00016 -0.00444 -0.00428 -1.06044 D19 -1.16667 0.00006 0.00098 0.00235 0.00333 -1.16334 D20 3.00990 0.00012 0.00103 0.00326 0.00429 3.01419 D21 0.92848 0.00008 0.00099 0.00272 0.00372 0.93219 D22 0.96796 0.00001 0.00114 0.00110 0.00224 0.97020 D23 -1.13864 0.00007 0.00119 0.00200 0.00319 -1.13545 D24 3.06311 0.00003 0.00115 0.00147 0.00262 3.06573 D25 3.05236 -0.00011 0.00084 -0.00016 0.00068 3.05305 D26 0.94576 -0.00004 0.00090 0.00074 0.00164 0.94739 D27 -1.13567 -0.00008 0.00086 0.00020 0.00106 -1.13461 D28 0.89496 -0.00001 -0.00046 0.00410 0.00364 0.89860 D29 -1.20473 -0.00009 -0.00055 0.00279 0.00224 -1.20249 D30 2.96858 0.00022 -0.00024 0.00575 0.00552 2.97410 D31 0.86073 0.00001 0.00099 0.00175 0.00274 0.86347 D32 -1.21231 0.00008 0.00090 0.00323 0.00413 -1.20819 D33 2.97804 0.00000 0.00087 0.00192 0.00279 2.98084 D34 3.00485 -0.00008 0.00057 0.00087 0.00144 3.00629 D35 0.93180 0.00000 0.00048 0.00235 0.00283 0.93463 D36 -1.16102 -0.00009 0.00046 0.00104 0.00150 -1.15953 D37 -1.24970 0.00004 0.00101 0.00129 0.00230 -1.24740 D38 2.96044 0.00012 0.00092 0.00277 0.00369 2.96413 D39 0.86761 0.00003 0.00090 0.00146 0.00236 0.86997 D40 -1.12745 -0.00006 -0.00026 -0.00188 -0.00214 -1.12959 D41 1.03350 -0.00007 0.00052 -0.00395 -0.00343 1.03007 D42 3.13048 0.00008 0.00034 -0.00116 -0.00082 3.12967 D43 0.99174 -0.00006 -0.00038 -0.00180 -0.00218 0.98956 D44 -3.13050 -0.00007 0.00041 -0.00388 -0.00347 -3.13397 D45 -1.03351 0.00008 0.00022 -0.00108 -0.00085 -1.03437 D46 3.03721 -0.00005 -0.00025 -0.00232 -0.00257 3.03464 D47 -1.08503 -0.00006 0.00053 -0.00440 -0.00387 -1.08889 D48 1.01196 0.00010 0.00035 -0.00160 -0.00125 1.01071 D49 -1.31609 0.00008 -0.00072 0.00535 0.00463 -1.31146 D50 2.86000 -0.00004 -0.00064 0.00535 0.00471 2.86471 D51 0.83113 0.00008 -0.00075 0.00661 0.00586 0.83699 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.017890 0.001800 NO RMS Displacement 0.005165 0.001200 NO Predicted change in Energy=-1.033782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.974799 -1.697401 -0.549627 2 6 0 -2.983385 -0.615928 -0.706377 3 1 0 -2.937909 -0.435157 -1.780696 4 1 0 -3.924976 -0.220102 -0.327502 5 6 0 -1.810048 0.045824 0.011385 6 6 0 -0.492917 -0.581475 -0.472929 7 1 0 -0.443006 -0.497073 -1.561948 8 1 0 -0.536934 -1.653763 -0.250414 9 6 0 0.763172 0.016393 0.149093 10 1 0 0.654285 0.057713 1.233378 11 1 0 0.919358 1.034534 -0.207691 12 6 0 1.986046 -0.800825 -0.207740 13 1 0 1.942070 -1.804510 0.214785 14 1 0 2.138635 -0.862632 -1.285353 15 6 0 -1.834934 1.551666 -0.205884 16 1 0 -1.648256 1.791869 -1.252764 17 1 0 -1.079908 2.043104 0.405018 18 1 0 -2.808006 1.951697 0.075945 19 8 0 -1.943702 -0.136355 1.421823 20 1 0 -2.084743 -1.067271 1.600053 21 8 0 3.185814 -0.232499 0.364843 22 8 0 3.566889 0.830979 -0.280507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092807 0.000000 3 H 1.763562 1.090370 0.000000 4 H 1.770477 1.089412 1.769836 0.000000 5 C 2.170303 1.526374 2.171398 2.158352 0.000000 6 C 2.722299 2.501622 2.776625 3.454094 1.537172 7 H 2.979188 2.683217 2.505240 3.704684 2.153815 8 H 2.456546 2.696317 3.097007 3.679696 2.139616 9 C 4.171058 3.894656 4.198331 4.718242 2.577070 10 H 4.407923 4.177210 4.715021 4.845943 2.750699 11 H 4.769156 4.266628 4.417335 5.005600 2.911219 12 C 5.052793 4.997807 5.182012 5.940688 3.895531 13 H 4.977087 5.149890 5.447134 6.101365 4.188496 14 H 5.233100 5.160539 5.118535 6.172334 4.254282 15 C 3.460331 2.503577 2.764788 2.742668 1.521639 16 H 3.798569 2.806884 2.627083 3.176097 2.161695 17 H 4.300388 3.453821 3.790949 3.708517 2.162679 18 H 3.706087 2.689886 3.026725 2.475299 2.152311 19 O 2.717838 2.416643 3.366579 2.644353 1.428421 20 H 2.410474 2.516125 3.543574 2.796358 1.959158 21 O 6.398073 6.273240 6.491871 7.144426 5.016077 22 O 7.018463 6.721681 6.794562 7.565384 5.441794 6 7 8 9 10 6 C 0.000000 7 H 1.093424 0.000000 8 H 1.096017 1.751250 0.000000 9 C 1.523850 2.155498 2.153904 0.000000 10 H 2.153165 3.053798 2.559256 1.090522 0.000000 11 H 2.162488 2.456800 3.057704 1.090092 1.761000 12 C 2.502739 2.797577 2.663598 1.513472 2.141844 13 H 2.810326 3.248809 2.526775 2.170208 2.482699 14 H 2.768420 2.622024 2.975845 2.173067 3.065018 15 C 2.534287 2.823774 3.458549 3.038623 3.240306 16 H 2.752401 2.605279 3.756612 3.306435 3.806560 17 H 2.829092 3.275225 3.793579 2.751363 2.763220 18 H 3.475321 3.777882 4.273596 4.062520 4.112698 19 O 2.427549 3.359330 2.660433 2.995053 2.612032 20 H 2.658413 3.608140 2.482723 3.374942 2.983675 21 O 3.789025 4.117141 4.032044 2.444931 2.692065 22 O 4.302799 4.414189 4.797522 2.951091 3.372395 11 12 13 14 15 11 H 0.000000 12 C 2.122820 0.000000 13 H 3.047063 1.089883 0.000000 14 H 2.499446 1.090116 1.782186 0.000000 15 C 2.802419 4.487104 5.070171 4.773189 0.000000 16 H 2.873739 4.585008 5.289432 4.624715 1.090185 17 H 2.321570 4.226521 4.896190 4.653996 1.088475 18 H 3.849010 5.535322 6.057358 5.851738 1.089184 19 O 3.496199 4.305801 4.397602 4.951945 2.347483 20 H 4.087804 4.462111 4.321772 5.119020 3.191025 21 O 2.658945 1.445783 2.010133 2.053484 5.358813 22 O 2.656343 2.273135 3.135467 2.432683 5.450197 16 17 18 19 20 16 H 0.000000 17 H 1.770418 0.000000 18 H 1.770885 1.761524 0.000000 19 O 3.310401 2.555401 2.630280 0.000000 20 H 4.062483 3.480263 3.458349 0.958260 0.000000 21 O 5.484793 4.834911 6.385926 5.238166 5.477350 22 O 5.391321 4.850971 6.482465 5.848101 6.251465 21 22 21 O 0.000000 22 O 1.301030 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.971257 -1.682310 -0.572559 2 6 0 -2.975801 -0.599278 -0.718328 3 1 0 -2.926479 -0.407754 -1.790612 4 1 0 -3.917223 -0.204189 -0.338267 5 6 0 -1.802464 0.051238 0.009634 6 6 0 -0.485951 -0.575490 -0.477091 7 1 0 -0.432466 -0.480195 -1.565041 8 1 0 -0.534177 -1.649832 -0.265625 9 6 0 0.770216 0.011841 0.154734 10 1 0 0.658186 0.042506 1.239053 11 1 0 0.930838 1.033029 -0.191208 12 6 0 1.991462 -0.805776 -0.206731 13 1 0 1.942896 -1.813550 0.205432 14 1 0 2.147106 -0.857140 -1.284455 15 6 0 -1.821725 1.559284 -0.192384 16 1 0 -1.631090 1.809488 -1.236204 17 1 0 -1.066934 2.041973 0.425741 18 1 0 -2.794320 1.959669 0.090586 19 8 0 -1.940986 -0.144816 1.417740 20 1 0 -2.085636 -1.077019 1.586071 21 8 0 3.191360 -0.247294 0.375189 22 8 0 3.577892 0.821411 -0.258169 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6016533 0.6413545 0.6240621 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7485080887 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7341042819 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000150 0.000040 0.000309 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045804328 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022841 -0.000031027 0.000036019 2 6 0.000067726 0.000004827 0.000008106 3 1 0.000030681 0.000034256 -0.000013711 4 1 -0.000033336 0.000038271 0.000049267 5 6 0.000006948 -0.000032899 0.000253861 6 6 0.000094778 -0.000043476 -0.000109451 7 1 0.000002555 0.000007481 -0.000039505 8 1 -0.000004898 -0.000034663 0.000007724 9 6 -0.000062665 0.000011642 -0.000017781 10 1 0.000006119 -0.000004332 0.000056881 11 1 0.000025909 -0.000001469 -0.000009177 12 6 0.000118823 0.000086115 0.000106045 13 1 -0.000007052 -0.000033037 0.000025591 14 1 -0.000037489 -0.000017882 -0.000071465 15 6 -0.000061765 -0.000000934 0.000014965 16 1 0.000002255 -0.000011498 -0.000050116 17 1 0.000012810 -0.000016420 0.000032238 18 1 -0.000049306 0.000010776 0.000002875 19 8 -0.000067439 0.000230639 -0.000211706 20 1 0.000038289 -0.000134445 -0.000032853 21 8 -0.000210426 -0.000476843 0.000193561 22 8 0.000104639 0.000414917 -0.000231368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476843 RMS 0.000112519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484031 RMS 0.000064326 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.68D-06 DEPred=-1.03D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.2923D-01 7.8668D-02 Trust test= 9.36D-01 RLast= 2.62D-02 DXMaxT set to 3.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00289 0.00309 0.00363 0.00454 Eigenvalues --- 0.00796 0.01080 0.03300 0.03743 0.04313 Eigenvalues --- 0.04756 0.04918 0.04930 0.05340 0.05504 Eigenvalues --- 0.05568 0.05570 0.05668 0.06019 0.06914 Eigenvalues --- 0.08083 0.08655 0.11705 0.11981 0.12431 Eigenvalues --- 0.13798 0.15883 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16193 0.16439 0.16680 Eigenvalues --- 0.21583 0.22057 0.22608 0.26374 0.28153 Eigenvalues --- 0.29181 0.29455 0.29877 0.30708 0.33568 Eigenvalues --- 0.33766 0.33905 0.34049 0.34211 0.34236 Eigenvalues --- 0.34258 0.34313 0.34328 0.34364 0.34425 Eigenvalues --- 0.34749 0.37279 0.39090 0.53658 0.59072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.04421200D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93935 0.05363 0.00702 Iteration 1 RMS(Cart)= 0.00361290 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06511 0.00004 -0.00004 0.00021 0.00017 2.06528 R2 2.06050 0.00002 -0.00003 0.00016 0.00013 2.06063 R3 2.05869 0.00006 -0.00002 0.00024 0.00021 2.05890 R4 2.88443 -0.00013 -0.00016 0.00003 -0.00012 2.88430 R5 2.90483 0.00009 -0.00006 0.00040 0.00035 2.90518 R6 2.87548 -0.00002 -0.00009 0.00018 0.00009 2.87557 R7 2.69933 -0.00025 0.00008 -0.00082 -0.00075 2.69858 R8 2.06627 0.00004 -0.00003 0.00020 0.00017 2.06644 R9 2.07117 0.00004 -0.00005 0.00026 0.00021 2.07138 R10 2.87966 -0.00004 -0.00006 0.00001 -0.00005 2.87961 R11 2.06079 0.00006 -0.00005 0.00030 0.00025 2.06104 R12 2.05997 0.00001 -0.00005 0.00018 0.00013 2.06010 R13 2.86005 -0.00002 -0.00013 0.00031 0.00018 2.86023 R14 2.05958 0.00004 -0.00002 0.00018 0.00015 2.05973 R15 2.06002 0.00007 -0.00008 0.00043 0.00034 2.06037 R16 2.73213 -0.00013 0.00015 -0.00078 -0.00062 2.73151 R17 2.06015 0.00005 -0.00002 0.00020 0.00017 2.06032 R18 2.05692 0.00002 -0.00005 0.00020 0.00016 2.05708 R19 2.05826 0.00005 -0.00003 0.00024 0.00021 2.05847 R20 1.81085 0.00012 -0.00003 0.00032 0.00028 1.81113 R21 2.45859 0.00048 0.00015 0.00034 0.00049 2.45908 A1 1.88081 0.00005 0.00002 0.00028 0.00030 1.88111 A2 1.89281 0.00003 0.00003 0.00005 0.00008 1.89289 A3 1.93431 -0.00003 -0.00003 -0.00008 -0.00011 1.93419 A4 1.89491 0.00004 0.00002 0.00016 0.00018 1.89509 A5 1.93840 -0.00004 -0.00006 -0.00005 -0.00011 1.93829 A6 1.92127 -0.00004 0.00002 -0.00033 -0.00032 1.92095 A7 1.91090 -0.00005 0.00000 -0.00032 -0.00032 1.91058 A8 1.92765 -0.00003 -0.00003 -0.00018 -0.00021 1.92744 A9 1.91463 0.00000 -0.00011 0.00004 -0.00007 1.91456 A10 1.95290 0.00008 0.00015 0.00024 0.00039 1.95329 A11 1.91689 0.00002 -0.00001 0.00033 0.00032 1.91721 A12 1.83970 -0.00003 0.00000 -0.00009 -0.00009 1.83960 A13 1.89802 0.00000 -0.00001 0.00027 0.00027 1.89828 A14 1.87641 -0.00001 -0.00001 -0.00024 -0.00026 1.87615 A15 2.00157 0.00001 0.00006 -0.00027 -0.00021 2.00136 A16 1.85413 0.00000 0.00003 -0.00003 0.00000 1.85412 A17 1.91626 0.00001 0.00000 0.00037 0.00037 1.91663 A18 1.91142 -0.00002 -0.00007 -0.00009 -0.00017 1.91126 A19 1.91603 0.00004 0.00000 0.00022 0.00022 1.91625 A20 1.92938 0.00003 0.00002 0.00010 0.00012 1.92950 A21 1.93685 -0.00008 -0.00002 -0.00039 -0.00041 1.93644 A22 1.88004 -0.00001 0.00006 -0.00004 0.00003 1.88007 A23 1.91300 0.00001 -0.00001 -0.00003 -0.00004 1.91296 A24 1.88745 0.00001 -0.00006 0.00015 0.00008 1.88753 A25 1.95331 0.00001 0.00001 0.00008 0.00009 1.95340 A26 1.95711 -0.00005 0.00005 -0.00050 -0.00045 1.95667 A27 1.94429 -0.00001 -0.00012 0.00029 0.00017 1.94446 A28 1.91417 0.00001 0.00008 -0.00022 -0.00014 1.91403 A29 1.81517 0.00000 0.00007 -0.00019 -0.00012 1.81505 A30 1.87300 0.00004 -0.00010 0.00060 0.00050 1.87350 A31 1.93089 -0.00002 0.00001 -0.00016 -0.00015 1.93073 A32 1.93406 -0.00004 0.00001 -0.00025 -0.00024 1.93381 A33 1.91891 0.00000 -0.00008 0.00022 0.00014 1.91905 A34 1.89726 0.00003 0.00003 0.00012 0.00016 1.89742 A35 1.89709 0.00001 0.00002 -0.00001 0.00001 1.89709 A36 1.88458 0.00002 0.00001 0.00010 0.00011 1.88469 A37 1.89792 -0.00011 -0.00014 -0.00030 -0.00044 1.89748 A38 1.94758 -0.00005 -0.00006 -0.00020 -0.00026 1.94733 D1 0.98926 -0.00002 0.00006 -0.00060 -0.00054 0.98872 D2 -3.13591 0.00004 0.00022 -0.00064 -0.00041 -3.13632 D3 -1.11546 -0.00001 0.00014 -0.00083 -0.00069 -1.11615 D4 -1.10083 -0.00002 0.00009 -0.00086 -0.00077 -1.10160 D5 1.05719 0.00003 0.00026 -0.00090 -0.00064 1.05654 D6 3.07764 -0.00002 0.00017 -0.00109 -0.00092 3.07672 D7 3.08318 -0.00002 0.00009 -0.00081 -0.00072 3.08246 D8 -1.04199 0.00003 0.00026 -0.00084 -0.00059 -1.04258 D9 0.97846 -0.00002 0.00017 -0.00104 -0.00086 0.97760 D10 0.96678 0.00001 0.00038 0.00499 0.00537 0.97215 D11 -1.03377 0.00001 0.00036 0.00502 0.00538 -1.02840 D12 3.11940 0.00003 0.00042 0.00550 0.00592 3.12532 D13 -1.17630 0.00002 0.00032 0.00529 0.00560 -1.17070 D14 3.10633 0.00002 0.00029 0.00531 0.00561 3.11194 D15 0.97632 0.00005 0.00035 0.00579 0.00615 0.98247 D16 3.07012 -0.00001 0.00024 0.00504 0.00528 3.07540 D17 1.06957 -0.00001 0.00021 0.00507 0.00528 1.07485 D18 -1.06044 0.00002 0.00028 0.00555 0.00583 -1.05462 D19 -1.16334 0.00000 -0.00010 -0.00067 -0.00078 -1.16412 D20 3.01419 0.00000 -0.00016 -0.00055 -0.00071 3.01348 D21 0.93219 0.00000 -0.00013 -0.00065 -0.00078 0.93142 D22 0.97020 -0.00003 -0.00002 -0.00105 -0.00107 0.96913 D23 -1.13545 -0.00003 -0.00007 -0.00093 -0.00100 -1.13645 D24 3.06573 -0.00003 -0.00004 -0.00103 -0.00107 3.06466 D25 3.05305 0.00002 0.00004 -0.00058 -0.00053 3.05251 D26 0.94739 0.00002 -0.00001 -0.00045 -0.00046 0.94693 D27 -1.13461 0.00002 0.00002 -0.00055 -0.00053 -1.13514 D28 0.89860 0.00003 -0.00027 0.00334 0.00307 0.90166 D29 -1.20249 0.00008 -0.00019 0.00350 0.00331 -1.19918 D30 2.97410 -0.00002 -0.00036 0.00309 0.00273 2.97683 D31 0.86347 0.00000 -0.00007 -0.00152 -0.00159 0.86188 D32 -1.20819 -0.00003 -0.00016 -0.00168 -0.00184 -1.21002 D33 2.98084 -0.00002 -0.00008 -0.00167 -0.00175 2.97908 D34 3.00629 0.00002 -0.00003 -0.00107 -0.00110 3.00519 D35 0.93463 -0.00001 -0.00012 -0.00122 -0.00135 0.93329 D36 -1.15953 0.00000 -0.00004 -0.00122 -0.00126 -1.16079 D37 -1.24740 0.00002 -0.00004 -0.00095 -0.00099 -1.24839 D38 2.96413 -0.00001 -0.00013 -0.00110 -0.00123 2.96290 D39 0.86997 0.00000 -0.00005 -0.00110 -0.00115 0.86882 D40 -1.12959 0.00000 0.00010 -0.00131 -0.00120 -1.13080 D41 1.03007 -0.00002 0.00026 -0.00192 -0.00166 1.02841 D42 3.12967 0.00000 0.00008 -0.00130 -0.00121 3.12845 D43 0.98956 0.00000 0.00009 -0.00131 -0.00121 0.98834 D44 -3.13397 -0.00002 0.00025 -0.00192 -0.00167 -3.13564 D45 -1.03437 0.00000 0.00007 -0.00130 -0.00123 -1.03559 D46 3.03464 0.00000 0.00013 -0.00129 -0.00116 3.03348 D47 -1.08889 -0.00001 0.00029 -0.00190 -0.00161 -1.09050 D48 1.01071 0.00000 0.00011 -0.00128 -0.00117 1.00954 D49 -1.31146 0.00004 -0.00035 0.00417 0.00381 -1.30765 D50 2.86471 0.00003 -0.00035 0.00404 0.00369 2.86840 D51 0.83699 0.00001 -0.00043 0.00413 0.00369 0.84069 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.013628 0.001800 NO RMS Displacement 0.003614 0.001200 NO Predicted change in Energy=-1.339950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.972112 -1.698550 -0.546874 2 6 0 -2.982976 -0.617120 -0.704405 3 1 0 -2.939805 -0.436710 -1.778948 4 1 0 -3.924488 -0.222565 -0.323688 5 6 0 -1.809535 0.047125 0.010741 6 6 0 -0.492340 -0.579107 -0.475358 7 1 0 -0.441717 -0.490994 -1.564140 8 1 0 -0.537173 -1.652232 -0.256531 9 6 0 0.763542 0.015681 0.149966 10 1 0 0.653433 0.054309 1.234362 11 1 0 0.921595 1.034588 -0.204003 12 6 0 1.985687 -0.802499 -0.207567 13 1 0 1.940337 -1.806916 0.213278 14 1 0 2.138156 -0.862842 -1.285464 15 6 0 -1.837380 1.552729 -0.208142 16 1 0 -1.652059 1.791997 -1.255572 17 1 0 -1.082527 2.046008 0.401639 18 1 0 -2.810980 1.951462 0.074125 19 8 0 -1.940824 -0.133564 1.421193 20 1 0 -2.077531 -1.065068 1.600525 21 8 0 3.185696 -0.236879 0.366356 22 8 0 3.565748 0.829937 -0.274600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092898 0.000000 3 H 1.763885 1.090438 0.000000 4 H 1.770696 1.089525 1.770096 0.000000 5 C 2.170230 1.526308 2.171311 2.158148 0.000000 6 C 2.721678 2.501434 2.776636 3.453949 1.537355 7 H 2.982603 2.685712 2.507894 3.706814 2.154240 8 H 2.452625 2.693325 3.093201 3.677276 2.139662 9 C 4.168846 3.894455 4.200017 4.717916 2.577032 10 H 4.403395 4.175296 4.715134 4.843711 2.750183 11 H 4.769545 4.268983 4.422169 5.007922 2.912091 12 C 5.049535 4.996881 5.183002 5.939695 3.895283 13 H 4.972095 5.147500 5.446303 6.098743 4.188081 14 H 5.230561 5.159845 5.119649 6.171760 4.253522 15 C 3.460227 2.503380 2.764171 2.742452 1.521687 16 H 3.798514 2.806950 2.626661 3.176603 2.161695 17 H 4.300223 3.453590 3.790558 3.708000 2.162608 18 H 3.705967 2.689480 3.025531 2.474783 2.152536 19 O 2.717723 2.416210 3.366120 2.643380 1.428026 20 H 2.410995 2.516582 3.543894 2.797080 1.958624 21 O 6.394456 6.272449 6.493383 7.143604 5.015919 22 O 7.015055 6.720453 6.796299 7.563981 5.439474 6 7 8 9 10 6 C 0.000000 7 H 1.093515 0.000000 8 H 1.096126 1.751408 0.000000 9 C 1.523825 2.155813 2.153842 0.000000 10 H 2.153405 3.054230 2.559802 1.090656 0.000000 11 H 2.162605 2.456827 3.057740 1.090159 1.761180 12 C 2.502446 2.798145 2.662568 1.513568 2.142004 13 H 2.810632 3.250392 2.526401 2.170418 2.482517 14 H 2.767001 2.621389 2.973084 2.172977 3.065142 15 C 2.534810 2.821952 3.458997 3.042294 3.245031 16 H 2.752420 2.602343 3.755498 3.311489 3.812430 17 H 2.829960 3.272813 3.795732 2.755637 2.770171 18 H 3.475888 3.776627 4.273891 4.065735 4.116733 19 O 2.427656 3.359656 2.662957 2.991970 2.607751 20 H 2.656742 3.608401 2.483168 3.368061 2.974095 21 O 3.788608 4.116979 4.031249 2.444881 2.692690 22 O 4.300441 4.412205 4.795358 2.948835 3.370482 11 12 13 14 15 11 H 0.000000 12 C 2.123015 0.000000 13 H 3.047311 1.089964 0.000000 14 H 2.499964 1.090299 1.782312 0.000000 15 C 2.807211 4.490316 5.073061 4.774987 0.000000 16 H 2.881520 4.589435 5.292919 4.627612 1.090277 17 H 2.325140 4.230728 4.900837 4.656235 1.088558 18 H 3.853587 5.538200 6.059684 5.853438 1.089293 19 O 3.492748 4.303233 4.395744 4.949335 2.347130 20 H 4.081622 4.455096 4.314865 5.112910 3.190895 21 O 2.658588 1.445453 2.009818 2.053699 5.363211 22 O 2.653000 2.272869 3.135758 2.434207 5.451664 16 17 18 19 20 16 H 0.000000 17 H 1.770660 0.000000 18 H 1.771051 1.761747 0.000000 19 O 3.310021 2.554740 2.630418 0.000000 20 H 4.062159 3.479390 3.459378 0.958409 0.000000 21 O 5.490979 4.840510 6.390176 5.234936 5.469061 22 O 5.395681 4.852071 6.483987 5.841779 6.241293 21 22 21 O 0.000000 22 O 1.301291 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.967704 -1.686657 -0.565449 2 6 0 -2.975521 -0.603892 -0.713720 3 1 0 -2.929447 -0.414384 -1.786575 4 1 0 -3.916917 -0.210260 -0.331764 5 6 0 -1.802070 0.051256 0.009753 6 6 0 -0.485329 -0.574081 -0.478719 7 1 0 -0.431999 -0.476763 -1.566588 8 1 0 -0.533327 -1.648928 -0.269209 9 6 0 0.770596 0.012177 0.154525 10 1 0 0.658106 0.041781 1.238961 11 1 0 0.931989 1.033683 -0.190330 12 6 0 1.991518 -0.805965 -0.207247 13 1 0 1.942711 -1.813837 0.204861 14 1 0 2.146299 -0.857446 -1.285275 15 6 0 -1.825674 1.558747 -0.196266 16 1 0 -1.637366 1.806522 -1.241183 17 1 0 -1.070993 2.044887 0.419431 18 1 0 -2.798923 1.957482 0.087207 19 8 0 -1.937029 -0.141191 1.418302 20 1 0 -2.076460 -1.073852 1.589325 21 8 0 3.191614 -0.248293 0.374222 22 8 0 3.575779 0.823023 -0.256695 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6009114 0.6416447 0.6242535 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7756349336 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7612314186 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000807 -0.000174 -0.000228 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045805596 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000339 0.000031469 0.000009477 2 6 -0.000010470 0.000000318 -0.000006085 3 1 0.000012236 -0.000000352 0.000023038 4 1 0.000014580 0.000000988 -0.000005663 5 6 0.000013411 0.000014837 0.000033537 6 6 0.000016140 -0.000034116 -0.000007188 7 1 -0.000012525 0.000002392 0.000036465 8 1 0.000010373 0.000015780 -0.000001132 9 6 -0.000022527 0.000016788 0.000003032 10 1 -0.000003771 -0.000003055 -0.000050818 11 1 0.000013909 -0.000041110 0.000008929 12 6 -0.000004522 0.000039559 -0.000008812 13 1 -0.000024862 0.000013583 -0.000000934 14 1 -0.000006024 -0.000009241 0.000035204 15 6 0.000030811 0.000012672 -0.000028620 16 1 -0.000011712 -0.000003846 0.000016840 17 1 -0.000012802 -0.000017098 -0.000010724 18 1 0.000021346 -0.000021546 -0.000000930 19 8 -0.000090820 -0.000032494 -0.000022362 20 1 0.000036127 0.000007503 -0.000000271 21 8 -0.000056408 -0.000228919 0.000094606 22 8 0.000087172 0.000235888 -0.000117588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235888 RMS 0.000051172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276210 RMS 0.000031711 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-06 DEPred=-1.34D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.2923D-01 6.0088D-02 Trust test= 9.46D-01 RLast= 2.00D-02 DXMaxT set to 3.15D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00282 0.00300 0.00338 0.00409 0.00427 Eigenvalues --- 0.00648 0.01023 0.03446 0.03749 0.04278 Eigenvalues --- 0.04755 0.04898 0.04925 0.05324 0.05504 Eigenvalues --- 0.05570 0.05579 0.05669 0.06021 0.06837 Eigenvalues --- 0.08066 0.08653 0.11683 0.12011 0.12430 Eigenvalues --- 0.13928 0.15831 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16073 0.16145 0.16431 0.17004 Eigenvalues --- 0.21231 0.22119 0.22630 0.26402 0.28393 Eigenvalues --- 0.29200 0.29517 0.30346 0.30828 0.33585 Eigenvalues --- 0.33884 0.33995 0.34140 0.34214 0.34245 Eigenvalues --- 0.34284 0.34315 0.34352 0.34403 0.34522 Eigenvalues --- 0.35562 0.37489 0.38967 0.52054 0.57441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.07266442D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90573 0.11197 -0.01872 0.00102 Iteration 1 RMS(Cart)= 0.00198890 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 -0.00003 0.00000 0.00000 0.00000 2.06528 R2 2.06063 -0.00002 0.00000 0.00001 0.00001 2.06063 R3 2.05890 -0.00001 -0.00001 0.00006 0.00005 2.05895 R4 2.88430 -0.00004 0.00005 -0.00011 -0.00006 2.88424 R5 2.90518 0.00000 -0.00003 0.00019 0.00016 2.90534 R6 2.87557 -0.00003 0.00001 0.00000 0.00001 2.87558 R7 2.69858 -0.00001 0.00006 -0.00036 -0.00030 2.69827 R8 2.06644 -0.00004 -0.00001 -0.00001 -0.00002 2.06642 R9 2.07138 -0.00002 0.00000 0.00006 0.00006 2.07143 R10 2.87961 -0.00002 0.00002 -0.00005 -0.00004 2.87958 R11 2.06104 -0.00005 -0.00001 -0.00001 -0.00002 2.06103 R12 2.06010 -0.00004 0.00001 -0.00004 -0.00003 2.06007 R13 2.86023 -0.00003 0.00002 0.00003 0.00004 2.86027 R14 2.05973 -0.00001 -0.00001 0.00004 0.00004 2.05977 R15 2.06037 -0.00003 -0.00001 0.00008 0.00007 2.06043 R16 2.73151 0.00002 0.00002 -0.00024 -0.00022 2.73129 R17 2.06032 -0.00002 -0.00001 0.00003 0.00002 2.06035 R18 2.05708 -0.00002 0.00000 0.00002 0.00002 2.05710 R19 2.05847 -0.00003 -0.00001 0.00003 0.00002 2.05848 R20 1.81113 -0.00001 -0.00001 0.00011 0.00010 1.81123 R21 2.45908 0.00028 -0.00007 0.00057 0.00050 2.45959 A1 1.88111 0.00001 -0.00003 0.00020 0.00017 1.88128 A2 1.89289 0.00000 -0.00001 0.00005 0.00003 1.89293 A3 1.93419 -0.00001 0.00002 -0.00007 -0.00005 1.93414 A4 1.89509 0.00001 -0.00002 0.00011 0.00009 1.89517 A5 1.93829 -0.00002 0.00003 -0.00012 -0.00009 1.93820 A6 1.92095 0.00000 0.00002 -0.00014 -0.00013 1.92082 A7 1.91058 0.00001 0.00003 -0.00014 -0.00011 1.91047 A8 1.92744 0.00000 0.00004 -0.00020 -0.00016 1.92728 A9 1.91456 -0.00003 0.00004 -0.00018 -0.00014 1.91442 A10 1.95329 -0.00003 -0.00008 -0.00005 -0.00014 1.95315 A11 1.91721 0.00002 -0.00003 0.00043 0.00040 1.91762 A12 1.83960 0.00002 0.00000 0.00015 0.00016 1.83976 A13 1.89828 -0.00001 -0.00003 -0.00015 -0.00018 1.89811 A14 1.87615 0.00001 0.00003 0.00012 0.00015 1.87630 A15 2.00136 0.00001 -0.00002 -0.00004 -0.00006 2.00131 A16 1.85412 0.00000 0.00000 0.00001 0.00001 1.85413 A17 1.91663 -0.00001 -0.00003 -0.00007 -0.00010 1.91653 A18 1.91126 0.00000 0.00005 0.00013 0.00018 1.91144 A19 1.91625 0.00000 -0.00002 0.00010 0.00008 1.91633 A20 1.92950 0.00001 -0.00002 0.00011 0.00009 1.92959 A21 1.93644 -0.00001 0.00003 -0.00019 -0.00016 1.93628 A22 1.88007 0.00000 -0.00002 0.00004 0.00002 1.88009 A23 1.91296 0.00001 0.00001 0.00010 0.00010 1.91306 A24 1.88753 -0.00002 0.00002 -0.00015 -0.00013 1.88740 A25 1.95340 -0.00003 0.00000 -0.00019 -0.00019 1.95321 A26 1.95667 -0.00001 0.00004 -0.00024 -0.00021 1.95646 A27 1.94446 0.00005 0.00000 0.00036 0.00036 1.94482 A28 1.91403 0.00001 0.00000 -0.00016 -0.00015 1.91388 A29 1.81505 0.00000 -0.00003 0.00007 0.00004 1.81509 A30 1.87350 -0.00002 -0.00002 0.00021 0.00019 1.87369 A31 1.93073 0.00001 0.00001 0.00000 0.00001 1.93075 A32 1.93381 -0.00001 0.00001 -0.00014 -0.00012 1.93369 A33 1.91905 -0.00002 0.00001 -0.00005 -0.00004 1.91901 A34 1.89742 0.00001 -0.00002 0.00012 0.00010 1.89752 A35 1.89709 0.00000 0.00000 0.00001 0.00001 1.89710 A36 1.88469 0.00001 -0.00001 0.00006 0.00005 1.88474 A37 1.89748 0.00000 0.00006 -0.00013 -0.00007 1.89741 A38 1.94733 0.00004 -0.00001 0.00013 0.00013 1.94745 D1 0.98872 0.00002 0.00004 0.00122 0.00126 0.98998 D2 -3.13632 -0.00001 -0.00002 0.00092 0.00090 -3.13542 D3 -1.11615 0.00000 0.00003 0.00088 0.00092 -1.11523 D4 -1.10160 0.00002 0.00005 0.00109 0.00115 -1.10045 D5 1.05654 -0.00001 -0.00001 0.00080 0.00079 1.05733 D6 3.07672 0.00000 0.00004 0.00076 0.00081 3.07752 D7 3.08246 0.00002 0.00005 0.00113 0.00118 3.08365 D8 -1.04258 -0.00001 -0.00001 0.00083 0.00083 -1.04175 D9 0.97760 0.00000 0.00004 0.00080 0.00084 0.97844 D10 0.97215 0.00000 -0.00060 -0.00218 -0.00278 0.96937 D11 -1.02840 -0.00001 -0.00061 -0.00218 -0.00278 -1.03118 D12 3.12532 -0.00002 -0.00068 -0.00241 -0.00309 3.12223 D13 -1.17070 0.00000 -0.00062 -0.00179 -0.00240 -1.17310 D14 3.11194 0.00000 -0.00062 -0.00178 -0.00241 3.10953 D15 0.98247 -0.00001 -0.00069 -0.00202 -0.00271 0.97975 D16 3.07540 -0.00002 -0.00055 -0.00222 -0.00277 3.07264 D17 1.07485 -0.00002 -0.00055 -0.00222 -0.00277 1.07208 D18 -1.05462 -0.00003 -0.00062 -0.00245 -0.00308 -1.05769 D19 -1.16412 0.00000 0.00015 0.00037 0.00051 -1.16361 D20 3.01348 -0.00001 0.00016 0.00030 0.00046 3.01394 D21 0.93142 0.00000 0.00015 0.00035 0.00050 0.93192 D22 0.96913 0.00000 0.00016 0.00000 0.00016 0.96929 D23 -1.13645 -0.00001 0.00017 -0.00006 0.00011 -1.13635 D24 3.06466 0.00000 0.00016 -0.00001 0.00015 3.06481 D25 3.05251 0.00002 0.00007 0.00059 0.00067 3.05318 D26 0.94693 0.00001 0.00009 0.00053 0.00061 0.94754 D27 -1.13514 0.00002 0.00008 0.00058 0.00066 -1.13448 D28 0.90166 0.00002 -0.00023 0.00298 0.00275 0.90442 D29 -1.19918 0.00001 -0.00028 0.00300 0.00272 -1.19646 D30 2.97683 0.00003 -0.00016 0.00274 0.00258 2.97941 D31 0.86188 0.00001 0.00021 -0.00003 0.00018 0.86206 D32 -1.21002 0.00001 0.00026 -0.00021 0.00005 -1.20997 D33 2.97908 0.00002 0.00023 0.00003 0.00026 2.97935 D34 3.00519 -0.00001 0.00014 -0.00030 -0.00017 3.00502 D35 0.93329 -0.00001 0.00018 -0.00048 -0.00030 0.93299 D36 -1.16079 0.00000 0.00015 -0.00024 -0.00009 -1.16088 D37 -1.24839 -0.00001 0.00015 -0.00026 -0.00011 -1.24850 D38 2.96290 -0.00001 0.00020 -0.00044 -0.00024 2.96265 D39 0.86882 0.00000 0.00016 -0.00020 -0.00003 0.86878 D40 -1.13080 0.00001 0.00007 -0.00074 -0.00066 -1.13146 D41 1.02841 -0.00001 0.00010 -0.00127 -0.00117 1.02724 D42 3.12845 0.00000 0.00010 -0.00092 -0.00082 3.12764 D43 0.98834 0.00001 0.00007 -0.00067 -0.00060 0.98774 D44 -3.13564 -0.00001 0.00010 -0.00121 -0.00111 -3.13674 D45 -1.03559 0.00000 0.00010 -0.00086 -0.00075 -1.03635 D46 3.03348 0.00001 0.00006 -0.00065 -0.00059 3.03289 D47 -1.09050 -0.00001 0.00009 -0.00119 -0.00110 -1.09160 D48 1.00954 0.00000 0.00009 -0.00084 -0.00075 1.00880 D49 -1.30765 0.00000 -0.00029 0.00267 0.00238 -1.30527 D50 2.86840 0.00001 -0.00027 0.00267 0.00240 2.87080 D51 0.84069 0.00001 -0.00026 0.00273 0.00247 0.84316 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005882 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-4.369985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.973464 -1.697714 -0.548056 2 6 0 -2.982829 -0.616282 -0.705671 3 1 0 -2.937743 -0.435811 -1.780128 4 1 0 -3.924414 -0.220547 -0.326285 5 6 0 -1.809730 0.046558 0.011265 6 6 0 -0.492444 -0.580164 -0.474218 7 1 0 -0.442223 -0.493525 -1.563127 8 1 0 -0.536880 -1.653029 -0.253895 9 6 0 0.763407 0.016094 0.149721 10 1 0 0.653747 0.056399 1.234093 11 1 0 0.921080 1.034456 -0.205931 12 6 0 1.985649 -0.802252 -0.207196 13 1 0 1.940926 -1.805817 0.215795 14 1 0 2.136780 -0.864985 -1.285181 15 6 0 -1.836349 1.552311 -0.206793 16 1 0 -1.650182 1.792046 -1.253979 17 1 0 -1.081521 2.044593 0.403843 18 1 0 -2.809868 1.951550 0.075077 19 8 0 -1.942944 -0.135054 1.421254 20 1 0 -2.078141 -1.066972 1.599854 21 8 0 3.186084 -0.235240 0.364163 22 8 0 3.563806 0.832174 -0.277713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092898 0.000000 3 H 1.763994 1.090441 0.000000 4 H 1.770738 1.089551 1.770174 0.000000 5 C 2.170162 1.526275 2.171216 2.158048 0.000000 6 C 2.722101 2.501378 2.775919 3.453929 1.537439 7 H 2.981211 2.684209 2.505602 3.705394 2.154176 8 H 2.454683 2.694738 3.094374 3.678673 2.139873 9 C 4.169920 3.894339 4.198458 4.717864 2.577040 10 H 4.405636 4.176107 4.714509 4.844691 2.750296 11 H 4.769620 4.267925 4.419310 5.006828 2.912120 12 C 5.050825 4.996882 5.181523 5.939815 3.895267 13 H 4.974574 5.148539 5.446287 6.099930 4.188144 14 H 5.229854 5.158302 5.116634 6.170320 4.252837 15 C 3.460081 2.503217 2.764251 2.741773 1.521693 16 H 3.798398 2.806535 2.626403 3.175418 2.161718 17 H 4.300050 3.453441 3.790474 3.707558 2.162533 18 H 3.705697 2.689469 3.026157 2.474128 2.152519 19 O 2.716995 2.415937 3.365847 2.643374 1.427865 20 H 2.411008 2.517345 3.544229 2.799137 1.958471 21 O 6.396171 6.272577 6.491492 7.143956 5.016184 22 O 7.014935 6.718601 6.792288 7.562011 5.438345 6 7 8 9 10 6 C 0.000000 7 H 1.093504 0.000000 8 H 1.096156 1.751427 0.000000 9 C 1.523806 2.155715 2.153978 0.000000 10 H 2.153437 3.054179 2.560048 1.090648 0.000000 11 H 2.162643 2.456685 3.057863 1.090143 1.761173 12 C 2.502312 2.797932 2.662546 1.513590 2.142092 13 H 2.810629 3.250550 2.526554 2.170317 2.482260 14 H 2.766152 2.620399 2.972039 2.172878 3.065140 15 C 2.534768 2.822884 3.459053 3.040690 3.242604 16 H 2.752411 2.603569 3.756082 3.309047 3.809338 17 H 2.829727 3.274098 3.794953 2.753751 2.766475 18 H 3.475882 3.777280 4.274071 4.064462 4.114795 19 O 2.427939 3.359642 2.662215 2.993989 2.610457 20 H 2.655785 3.606871 2.480995 3.369022 2.976399 21 O 3.788591 4.116524 4.031449 2.445101 2.693430 22 O 4.299590 4.411127 4.795042 2.948037 3.369841 11 12 13 14 15 11 H 0.000000 12 C 2.122923 0.000000 13 H 3.047144 1.089983 0.000000 14 H 2.500116 1.090334 1.782261 0.000000 15 C 2.805635 4.489057 5.071825 4.774096 0.000000 16 H 2.878148 4.587527 5.291589 4.626215 1.090289 17 H 2.324353 4.229117 4.898592 4.655740 1.088569 18 H 3.852272 5.537154 6.058684 5.852563 1.089303 19 O 3.495443 4.304746 4.396479 4.949923 2.347148 20 H 4.083159 4.455322 4.314442 5.111730 3.191094 21 O 2.658454 1.445337 2.009761 2.053766 5.361544 22 O 2.651428 2.273082 3.136285 2.435518 5.448421 16 17 18 19 20 16 H 0.000000 17 H 1.770743 0.000000 18 H 1.771074 1.761796 0.000000 19 O 3.310030 2.555002 2.630146 0.000000 20 H 4.062203 3.479300 3.460035 0.958460 0.000000 21 O 5.487963 4.838560 6.388823 5.237786 5.470902 22 O 5.390744 4.849076 6.480831 5.843484 6.242081 21 22 21 O 0.000000 22 O 1.301557 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.969164 -1.684252 -0.569274 2 6 0 -2.974995 -0.601333 -0.716505 3 1 0 -2.926472 -0.410676 -1.789052 4 1 0 -3.916467 -0.206534 -0.335865 5 6 0 -1.801950 0.051186 0.009925 6 6 0 -0.485155 -0.574658 -0.478019 7 1 0 -0.431727 -0.477705 -1.565905 8 1 0 -0.533271 -1.649458 -0.268145 9 6 0 0.770703 0.011934 0.155001 10 1 0 0.658213 0.042135 1.239412 11 1 0 0.932267 1.033206 -0.190415 12 6 0 1.991555 -0.806483 -0.206481 13 1 0 1.942801 -1.813932 0.206717 14 1 0 2.145433 -0.859292 -1.284610 15 6 0 -1.823651 1.559035 -0.193713 16 1 0 -1.633951 1.808281 -1.238040 17 1 0 -1.069074 2.043237 0.423658 18 1 0 -2.796781 1.958366 0.089365 19 8 0 -1.939515 -0.143581 1.417739 20 1 0 -2.077873 -1.076776 1.587004 21 8 0 3.192057 -0.248469 0.373530 22 8 0 3.574586 0.823965 -0.257031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6002150 0.6417307 0.6243081 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7797158156 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7653101342 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000575 0.000090 0.000063 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045805983 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002433 0.000029389 -0.000004324 2 6 -0.000035417 0.000001483 -0.000008202 3 1 -0.000005687 -0.000010387 0.000024137 4 1 0.000023723 -0.000023029 -0.000014591 5 6 0.000005169 0.000007803 -0.000092832 6 6 -0.000018771 0.000011356 0.000022059 7 1 -0.000003560 0.000002172 0.000034141 8 1 0.000002281 0.000034767 -0.000003283 9 6 0.000018005 -0.000010991 0.000006337 10 1 0.000000318 -0.000006199 -0.000033489 11 1 -0.000004505 -0.000038624 0.000003688 12 6 -0.000054530 0.000010789 -0.000043360 13 1 0.000002311 0.000025391 -0.000004709 14 1 0.000004156 0.000002816 0.000048106 15 6 0.000028796 0.000012323 0.000003427 16 1 -0.000006935 -0.000005206 0.000028532 17 1 -0.000025262 -0.000004776 -0.000022383 18 1 0.000028053 -0.000022307 -0.000004564 19 8 -0.000026759 -0.000070536 0.000053321 20 1 0.000033458 0.000060152 -0.000003209 21 8 0.000039819 -0.000025030 0.000030806 22 8 -0.000002229 0.000018642 -0.000019608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092832 RMS 0.000027249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063367 RMS 0.000017168 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.87D-07 DEPred=-4.37D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 1.13D-02 DXMaxT set to 3.15D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00283 0.00298 0.00342 0.00391 0.00431 Eigenvalues --- 0.00566 0.00979 0.03468 0.03748 0.04477 Eigenvalues --- 0.04764 0.04885 0.04927 0.05336 0.05509 Eigenvalues --- 0.05577 0.05578 0.05671 0.06024 0.07019 Eigenvalues --- 0.08080 0.08650 0.11750 0.12020 0.12426 Eigenvalues --- 0.13925 0.15945 0.15987 0.15997 0.16000 Eigenvalues --- 0.16004 0.16051 0.16423 0.16489 0.17024 Eigenvalues --- 0.21168 0.22127 0.23216 0.26374 0.28462 Eigenvalues --- 0.29209 0.29788 0.30515 0.30820 0.33650 Eigenvalues --- 0.33876 0.33990 0.34212 0.34237 0.34265 Eigenvalues --- 0.34287 0.34320 0.34359 0.34433 0.34571 Eigenvalues --- 0.36327 0.37946 0.39986 0.54084 0.55047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.02202008D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01651 0.00720 -0.03801 0.01288 0.00142 Iteration 1 RMS(Cart)= 0.00046253 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06528 -0.00003 0.00000 -0.00007 -0.00007 2.06520 R2 2.06063 -0.00003 0.00000 -0.00005 -0.00006 2.06058 R3 2.05895 -0.00003 0.00000 -0.00007 -0.00007 2.05888 R4 2.88424 0.00002 -0.00004 0.00011 0.00007 2.88431 R5 2.90534 -0.00004 0.00000 -0.00008 -0.00009 2.90525 R6 2.87558 -0.00002 -0.00002 -0.00003 -0.00005 2.87553 R7 2.69827 0.00005 0.00000 0.00004 0.00003 2.69831 R8 2.06642 -0.00003 0.00000 -0.00009 -0.00009 2.06633 R9 2.07143 -0.00003 -0.00001 -0.00007 -0.00007 2.07136 R10 2.87958 -0.00001 -0.00001 -0.00003 -0.00004 2.87953 R11 2.06103 -0.00003 -0.00001 -0.00007 -0.00008 2.06094 R12 2.06007 -0.00004 -0.00001 -0.00009 -0.00010 2.05997 R13 2.86027 -0.00003 -0.00002 -0.00003 -0.00006 2.86021 R14 2.05977 -0.00003 0.00000 -0.00005 -0.00005 2.05972 R15 2.06043 -0.00005 -0.00001 -0.00008 -0.00009 2.06034 R16 2.73129 0.00003 0.00002 -0.00001 0.00000 2.73129 R17 2.06035 -0.00003 0.00000 -0.00007 -0.00007 2.06028 R18 2.05710 -0.00003 -0.00001 -0.00006 -0.00007 2.05703 R19 2.05848 -0.00003 0.00000 -0.00008 -0.00008 2.05841 R20 1.81123 -0.00006 0.00000 -0.00008 -0.00008 1.81115 R21 2.45959 0.00002 0.00005 0.00009 0.00015 2.45973 A1 1.88128 0.00000 0.00002 -0.00002 -0.00001 1.88127 A2 1.89293 -0.00001 0.00001 -0.00008 -0.00007 1.89286 A3 1.93414 0.00000 -0.00001 -0.00003 -0.00004 1.93410 A4 1.89517 -0.00001 0.00001 0.00000 0.00001 1.89519 A5 1.93820 0.00001 -0.00002 0.00006 0.00004 1.93824 A6 1.92082 0.00001 -0.00001 0.00006 0.00005 1.92088 A7 1.91047 0.00001 -0.00001 0.00006 0.00005 1.91052 A8 1.92728 0.00000 -0.00002 0.00007 0.00005 1.92733 A9 1.91442 0.00000 -0.00003 0.00006 0.00003 1.91445 A10 1.95315 0.00000 0.00004 -0.00009 -0.00005 1.95310 A11 1.91762 -0.00001 0.00001 -0.00009 -0.00008 1.91753 A12 1.83976 0.00000 0.00000 0.00000 0.00000 1.83976 A13 1.89811 -0.00001 0.00000 -0.00007 -0.00007 1.89804 A14 1.87630 -0.00001 -0.00001 -0.00003 -0.00003 1.87627 A15 2.00131 0.00004 0.00001 0.00011 0.00012 2.00143 A16 1.85413 0.00001 0.00001 0.00001 0.00001 1.85415 A17 1.91653 -0.00001 0.00001 -0.00001 0.00000 1.91653 A18 1.91144 -0.00001 -0.00002 -0.00002 -0.00004 1.91140 A19 1.91633 -0.00001 0.00001 -0.00002 -0.00001 1.91632 A20 1.92959 -0.00001 0.00001 -0.00003 -0.00002 1.92957 A21 1.93628 0.00002 -0.00002 0.00003 0.00001 1.93629 A22 1.88009 0.00001 0.00002 0.00004 0.00006 1.88015 A23 1.91306 0.00000 0.00000 0.00002 0.00001 1.91308 A24 1.88740 -0.00001 -0.00002 -0.00004 -0.00005 1.88735 A25 1.95321 -0.00001 0.00000 -0.00008 -0.00008 1.95313 A26 1.95646 0.00000 0.00000 0.00000 0.00000 1.95646 A27 1.94482 0.00003 -0.00002 0.00024 0.00022 1.94504 A28 1.91388 0.00000 0.00001 -0.00005 -0.00004 1.91384 A29 1.81509 -0.00001 0.00002 -0.00010 -0.00009 1.81500 A30 1.87369 -0.00002 -0.00001 -0.00001 -0.00002 1.87367 A31 1.93075 0.00000 0.00000 0.00002 0.00002 1.93077 A32 1.93369 0.00002 -0.00001 0.00009 0.00009 1.93377 A33 1.91901 -0.00002 -0.00002 -0.00012 -0.00013 1.91888 A34 1.89752 -0.00001 0.00001 0.00001 0.00002 1.89754 A35 1.89710 0.00001 0.00000 0.00000 0.00000 1.89710 A36 1.88474 0.00000 0.00001 -0.00001 0.00000 1.88474 A37 1.89741 0.00001 -0.00004 0.00010 0.00005 1.89746 A38 1.94745 -0.00003 -0.00001 -0.00010 -0.00012 1.94734 D1 0.98998 0.00000 0.00002 -0.00007 -0.00005 0.98993 D2 -3.13542 0.00000 0.00006 -0.00010 -0.00004 -3.13546 D3 -1.11523 0.00000 0.00003 -0.00003 0.00000 -1.11522 D4 -1.10045 0.00000 0.00002 -0.00006 -0.00004 -1.10049 D5 1.05733 0.00000 0.00006 -0.00009 -0.00003 1.05730 D6 3.07752 0.00001 0.00003 -0.00002 0.00001 3.07753 D7 3.08365 -0.00001 0.00002 -0.00014 -0.00012 3.08353 D8 -1.04175 0.00000 0.00006 -0.00017 -0.00011 -1.04187 D9 0.97844 0.00000 0.00003 -0.00010 -0.00007 0.97837 D10 0.96937 0.00000 0.00017 0.00023 0.00040 0.96977 D11 -1.03118 0.00000 0.00017 0.00027 0.00044 -1.03074 D12 3.12223 0.00001 0.00019 0.00024 0.00043 3.12266 D13 -1.17310 0.00000 0.00017 0.00017 0.00033 -1.17277 D14 3.10953 0.00000 0.00016 0.00020 0.00037 3.10990 D15 0.97975 0.00000 0.00019 0.00018 0.00036 0.98012 D16 3.07264 0.00000 0.00013 0.00028 0.00042 3.07305 D17 1.07208 0.00000 0.00013 0.00032 0.00045 1.07254 D18 -1.05769 0.00001 0.00015 0.00029 0.00045 -1.05725 D19 -1.16361 0.00000 -0.00004 0.00041 0.00037 -1.16323 D20 3.01394 0.00000 -0.00005 0.00032 0.00027 3.01422 D21 0.93192 0.00000 -0.00004 0.00035 0.00031 0.93222 D22 0.96929 0.00001 -0.00003 0.00047 0.00044 0.96973 D23 -1.13635 0.00001 -0.00004 0.00038 0.00034 -1.13601 D24 3.06481 0.00001 -0.00004 0.00041 0.00037 3.06519 D25 3.05318 0.00000 0.00001 0.00031 0.00032 3.05350 D26 0.94754 -0.00001 -0.00001 0.00022 0.00022 0.94776 D27 -1.13448 -0.00001 0.00000 0.00025 0.00025 -1.13423 D28 0.90442 0.00001 0.00006 0.00184 0.00190 0.90632 D29 -1.19646 0.00001 0.00008 0.00179 0.00187 -1.19459 D30 2.97941 0.00002 0.00002 0.00195 0.00198 2.98139 D31 0.86206 0.00000 -0.00005 -0.00012 -0.00017 0.86189 D32 -1.20997 0.00000 -0.00008 -0.00014 -0.00022 -1.21019 D33 2.97935 0.00000 -0.00006 -0.00009 -0.00015 2.97919 D34 3.00502 0.00000 -0.00004 -0.00014 -0.00018 3.00485 D35 0.93299 0.00000 -0.00007 -0.00016 -0.00023 0.93276 D36 -1.16088 0.00000 -0.00004 -0.00011 -0.00016 -1.16104 D37 -1.24850 0.00000 -0.00004 -0.00015 -0.00018 -1.24868 D38 2.96265 0.00000 -0.00007 -0.00017 -0.00023 2.96242 D39 0.86878 0.00000 -0.00004 -0.00012 -0.00016 0.86862 D40 -1.13146 0.00000 -0.00001 -0.00023 -0.00024 -1.13170 D41 1.02724 0.00000 0.00000 -0.00035 -0.00035 1.02689 D42 3.12764 0.00000 -0.00002 -0.00020 -0.00023 3.12741 D43 0.98774 0.00000 -0.00002 -0.00022 -0.00024 0.98751 D44 -3.13674 0.00000 0.00000 -0.00035 -0.00035 -3.13709 D45 -1.03635 0.00000 -0.00002 -0.00020 -0.00022 -1.03657 D46 3.03289 0.00000 -0.00001 -0.00019 -0.00019 3.03270 D47 -1.09160 0.00000 0.00001 -0.00031 -0.00030 -1.09190 D48 1.00880 0.00000 -0.00002 -0.00016 -0.00018 1.00862 D49 -1.30527 0.00000 0.00005 0.00053 0.00058 -1.30469 D50 2.87080 0.00000 0.00005 0.00056 0.00061 2.87141 D51 0.84316 0.00001 0.00003 0.00067 0.00070 0.84386 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003679 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-8.774555D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.973354 -1.697719 -0.548054 2 6 0 -2.982898 -0.616335 -0.705718 3 1 0 -2.937958 -0.435925 -1.780159 4 1 0 -3.924497 -0.220805 -0.326265 5 6 0 -1.809795 0.046681 0.011123 6 6 0 -0.492475 -0.579878 -0.474337 7 1 0 -0.442172 -0.492906 -1.563168 8 1 0 -0.536980 -1.652768 -0.254344 9 6 0 0.763366 0.016066 0.149864 10 1 0 0.653557 0.056204 1.234185 11 1 0 0.921254 1.034393 -0.205632 12 6 0 1.985518 -0.802372 -0.207026 13 1 0 1.940635 -1.805882 0.216003 14 1 0 2.136579 -0.865223 -1.284964 15 6 0 -1.836512 1.552399 -0.206974 16 1 0 -1.650801 1.792112 -1.254207 17 1 0 -1.081546 2.044783 0.403343 18 1 0 -2.809942 1.951484 0.075258 19 8 0 -1.942840 -0.134895 1.421150 20 1 0 -2.076194 -1.066993 1.599974 21 8 0 3.186172 -0.235701 0.364217 22 8 0 3.563629 0.832071 -0.277376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092859 0.000000 3 H 1.763933 1.090409 0.000000 4 H 1.770633 1.089512 1.770126 0.000000 5 C 2.170134 1.526310 2.171256 2.158088 0.000000 6 C 2.722089 2.501415 2.776019 3.453931 1.537394 7 H 2.981429 2.684352 2.505849 3.705477 2.154052 8 H 2.454426 2.694522 3.094110 3.678446 2.139780 9 C 4.169800 3.894413 4.198701 4.717931 2.577081 10 H 4.405350 4.176044 4.714599 4.844618 2.750287 11 H 4.769661 4.268184 4.419784 5.007133 2.912248 12 C 5.050580 4.996845 5.181665 5.939758 3.895239 13 H 4.974211 5.148376 5.446294 6.099697 4.188042 14 H 5.229484 5.158151 5.116683 6.170172 4.252680 15 C 3.460059 2.503269 2.764331 2.741927 1.521665 16 H 3.798252 2.806411 2.626318 3.175311 2.161682 17 H 4.300049 3.453506 3.790496 3.707774 2.162544 18 H 3.705658 2.689522 3.026331 2.474326 2.152366 19 O 2.717010 2.416003 3.365897 2.643446 1.427882 20 H 2.411791 2.518217 3.544881 2.800474 1.958491 21 O 6.396054 6.272725 6.491796 7.144131 5.016384 22 O 7.014646 6.718510 6.792408 7.561943 5.438176 6 7 8 9 10 6 C 0.000000 7 H 1.093457 0.000000 8 H 1.096117 1.751368 0.000000 9 C 1.523783 2.155657 2.153902 0.000000 10 H 2.153378 3.054067 2.560016 1.090605 0.000000 11 H 2.162568 2.456517 3.057720 1.090090 1.761133 12 C 2.502281 2.797958 2.662407 1.513560 2.142045 13 H 2.810637 3.250711 2.526509 2.170214 2.482061 14 H 2.765947 2.620300 2.971586 2.172813 3.065043 15 C 2.534664 2.822538 3.458919 3.040891 3.242836 16 H 2.752499 2.603373 3.755998 3.309677 3.809927 17 H 2.829518 3.273505 3.794863 2.753842 2.766827 18 H 3.475701 3.777012 4.273830 4.064473 4.114733 19 O 2.427846 3.359514 2.662266 2.993745 2.610125 20 H 2.654847 3.606255 2.480082 3.367334 2.974377 21 O 3.788677 4.116534 4.031447 2.445265 2.693732 22 O 4.299346 4.410813 4.794784 2.947859 3.369763 11 12 13 14 15 11 H 0.000000 12 C 2.122819 0.000000 13 H 3.046978 1.089954 0.000000 14 H 2.500102 1.090285 1.782171 0.000000 15 C 2.805995 4.489193 5.071863 4.774140 0.000000 16 H 2.879083 4.588110 5.292022 4.626730 1.090252 17 H 2.324424 4.229151 4.898601 4.655625 1.088532 18 H 3.852504 5.537133 6.058514 5.852531 1.089261 19 O 3.495238 4.304471 4.396129 4.949554 2.347137 20 H 4.081756 4.453401 4.312337 5.109896 3.191194 21 O 2.658518 1.445339 2.009676 2.053714 5.361988 22 O 2.651080 2.273057 3.136292 2.435675 5.448427 16 17 18 19 20 16 H 0.000000 17 H 1.770696 0.000000 18 H 1.771012 1.761732 0.000000 19 O 3.310012 2.555143 2.629880 0.000000 20 H 4.062240 3.479138 3.460397 0.958420 0.000000 21 O 5.488865 4.838962 6.389105 5.237751 5.469063 22 O 5.391304 4.848886 6.480729 5.843048 6.240072 21 22 21 O 0.000000 22 O 1.301634 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.968941 -1.684421 -0.569171 2 6 0 -2.975043 -0.601539 -0.716377 3 1 0 -2.926764 -0.410864 -1.788899 4 1 0 -3.916529 -0.207042 -0.335570 5 6 0 -1.801985 0.051193 0.009913 6 6 0 -0.485146 -0.574355 -0.478152 7 1 0 -0.431728 -0.476991 -1.565955 8 1 0 -0.533234 -1.649195 -0.268679 9 6 0 0.770707 0.011970 0.155069 10 1 0 0.658150 0.041921 1.239437 11 1 0 0.932381 1.033241 -0.190133 12 6 0 1.991500 -0.806422 -0.206540 13 1 0 1.942694 -1.813849 0.206630 14 1 0 2.145228 -0.859263 -1.284638 15 6 0 -1.823912 1.559020 -0.193657 16 1 0 -1.634769 1.808334 -1.238030 17 1 0 -1.069184 2.043340 0.423370 18 1 0 -2.796963 1.958102 0.089885 19 8 0 -1.939256 -0.143647 1.417763 20 1 0 -2.075689 -1.077052 1.587200 21 8 0 3.192225 -0.248699 0.373298 22 8 0 3.574359 0.824163 -0.256934 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001937 0.6417464 0.6243180 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7831539761 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7687481388 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000022 -0.000019 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045806095 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000996 0.000006437 -0.000000394 2 6 -0.000004792 0.000006284 0.000009263 3 1 -0.000000875 -0.000003111 0.000003444 4 1 0.000007791 -0.000006434 -0.000003888 5 6 0.000020605 0.000002427 -0.000067789 6 6 -0.000018719 0.000001460 0.000014142 7 1 0.000001393 -0.000003003 0.000003572 8 1 0.000003174 0.000004504 -0.000002801 9 6 0.000024414 -0.000002073 0.000004359 10 1 0.000000042 0.000000739 -0.000007229 11 1 -0.000004738 -0.000002562 -0.000000062 12 6 -0.000045754 -0.000018990 -0.000022583 13 1 0.000002267 0.000002525 -0.000001501 14 1 0.000007922 0.000003808 0.000014878 15 6 0.000006317 -0.000002069 0.000010904 16 1 -0.000003234 -0.000002976 0.000006477 17 1 -0.000007065 0.000000174 -0.000008037 18 1 0.000004009 -0.000001003 -0.000000451 19 8 -0.000029314 -0.000019630 0.000041329 20 1 0.000016963 0.000017548 -0.000001521 21 8 0.000030432 0.000049519 -0.000010132 22 8 -0.000009841 -0.000033573 0.000018020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067789 RMS 0.000016915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040360 RMS 0.000007506 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.12D-07 DEPred=-8.77D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.99D-03 DXMaxT set to 3.15D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00279 0.00284 0.00320 0.00379 0.00446 Eigenvalues --- 0.00510 0.00880 0.03474 0.03753 0.04419 Eigenvalues --- 0.04760 0.04921 0.04942 0.05349 0.05509 Eigenvalues --- 0.05566 0.05588 0.05673 0.06036 0.07200 Eigenvalues --- 0.08085 0.08675 0.11706 0.12048 0.12431 Eigenvalues --- 0.13897 0.15910 0.15978 0.15999 0.16000 Eigenvalues --- 0.16037 0.16088 0.16429 0.16482 0.17078 Eigenvalues --- 0.21518 0.22176 0.23580 0.26414 0.28217 Eigenvalues --- 0.29199 0.29737 0.29968 0.31547 0.33646 Eigenvalues --- 0.33899 0.33982 0.34212 0.34234 0.34244 Eigenvalues --- 0.34281 0.34316 0.34342 0.34427 0.34602 Eigenvalues --- 0.35646 0.37632 0.39441 0.53649 0.61035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.34307449D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36067 -0.33433 -0.05409 0.01983 0.00792 Iteration 1 RMS(Cart)= 0.00028233 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06520 -0.00001 -0.00004 0.00000 -0.00004 2.06517 R2 2.06058 0.00000 -0.00003 0.00001 -0.00002 2.06055 R3 2.05888 -0.00001 -0.00003 -0.00001 -0.00004 2.05884 R4 2.88431 -0.00001 0.00001 -0.00003 -0.00002 2.88429 R5 2.90525 -0.00001 -0.00004 -0.00002 -0.00006 2.90520 R6 2.87553 -0.00001 -0.00003 -0.00001 -0.00004 2.87549 R7 2.69831 0.00004 0.00003 0.00007 0.00010 2.69841 R8 2.06633 0.00000 -0.00004 0.00001 -0.00003 2.06631 R9 2.07136 -0.00001 -0.00004 0.00001 -0.00003 2.07134 R10 2.87953 0.00000 -0.00002 0.00001 -0.00001 2.87952 R11 2.06094 -0.00001 -0.00004 0.00001 -0.00004 2.06091 R12 2.05997 0.00000 -0.00005 0.00002 -0.00003 2.05994 R13 2.86021 -0.00001 -0.00004 -0.00002 -0.00006 2.86016 R14 2.05972 0.00000 -0.00003 0.00001 -0.00001 2.05970 R15 2.06034 -0.00001 -0.00005 0.00000 -0.00006 2.06028 R16 2.73129 0.00003 0.00003 0.00003 0.00006 2.73136 R17 2.06028 -0.00001 -0.00003 0.00000 -0.00004 2.06024 R18 2.05703 -0.00001 -0.00004 0.00000 -0.00004 2.05699 R19 2.05841 0.00000 -0.00004 0.00002 -0.00002 2.05838 R20 1.81115 -0.00002 -0.00004 -0.00001 -0.00005 1.81110 R21 2.45973 -0.00004 0.00006 -0.00007 0.00000 2.45973 A1 1.88127 0.00000 0.00000 0.00001 0.00000 1.88127 A2 1.89286 0.00000 -0.00002 -0.00001 -0.00004 1.89282 A3 1.93410 0.00000 -0.00002 0.00000 -0.00002 1.93408 A4 1.89519 0.00000 0.00000 0.00001 0.00002 1.89520 A5 1.93824 0.00000 0.00001 0.00001 0.00002 1.93826 A6 1.92088 0.00000 0.00003 -0.00001 0.00002 1.92090 A7 1.91052 0.00000 0.00002 0.00000 0.00002 1.91054 A8 1.92733 0.00000 0.00001 0.00000 0.00001 1.92735 A9 1.91445 0.00000 -0.00001 -0.00006 -0.00006 1.91439 A10 1.95310 0.00000 -0.00001 0.00008 0.00007 1.95317 A11 1.91753 0.00000 -0.00003 0.00005 0.00002 1.91755 A12 1.83976 0.00000 0.00001 -0.00007 -0.00006 1.83970 A13 1.89804 0.00000 -0.00004 0.00001 -0.00002 1.89802 A14 1.87627 0.00000 0.00000 0.00003 0.00002 1.87629 A15 2.00143 0.00001 0.00006 0.00002 0.00008 2.00151 A16 1.85415 0.00000 0.00001 -0.00005 -0.00004 1.85411 A17 1.91653 0.00000 -0.00002 -0.00002 -0.00003 1.91650 A18 1.91140 0.00000 -0.00002 0.00000 -0.00002 1.91138 A19 1.91632 0.00000 -0.00001 0.00000 -0.00001 1.91632 A20 1.92957 0.00000 -0.00001 -0.00002 -0.00002 1.92955 A21 1.93629 0.00000 0.00001 -0.00004 -0.00003 1.93627 A22 1.88015 0.00000 0.00003 -0.00001 0.00001 1.88016 A23 1.91308 0.00000 0.00001 0.00001 0.00001 1.91309 A24 1.88735 0.00000 -0.00003 0.00006 0.00003 1.88738 A25 1.95313 0.00000 -0.00004 0.00006 0.00002 1.95315 A26 1.95646 0.00001 0.00001 0.00005 0.00006 1.95651 A27 1.94504 -0.00001 0.00008 -0.00007 0.00001 1.94505 A28 1.91384 0.00000 -0.00001 0.00001 0.00001 1.91384 A29 1.81500 0.00000 -0.00001 -0.00001 -0.00002 1.81498 A30 1.87367 0.00000 -0.00003 -0.00005 -0.00008 1.87359 A31 1.93077 0.00000 0.00001 -0.00004 -0.00002 1.93075 A32 1.93377 0.00001 0.00004 0.00003 0.00007 1.93384 A33 1.91888 0.00000 -0.00006 0.00003 -0.00004 1.91884 A34 1.89754 0.00000 0.00001 0.00000 0.00001 1.89755 A35 1.89710 0.00000 0.00000 -0.00001 -0.00001 1.89709 A36 1.88474 0.00000 0.00000 -0.00001 -0.00001 1.88473 A37 1.89746 0.00000 0.00002 -0.00002 0.00000 1.89746 A38 1.94734 0.00000 -0.00003 0.00000 -0.00003 1.94731 D1 0.98993 0.00000 0.00004 -0.00001 0.00003 0.98996 D2 -3.13546 0.00000 0.00005 0.00009 0.00014 -3.13532 D3 -1.11522 0.00000 0.00006 -0.00003 0.00003 -1.11519 D4 -1.10049 0.00000 0.00005 -0.00002 0.00003 -1.10047 D5 1.05730 0.00000 0.00006 0.00008 0.00013 1.05743 D6 3.07753 0.00000 0.00007 -0.00004 0.00003 3.07756 D7 3.08353 0.00000 0.00002 -0.00004 -0.00002 3.08351 D8 -1.04187 0.00000 0.00003 0.00006 0.00009 -1.04178 D9 0.97837 0.00000 0.00004 -0.00006 -0.00001 0.97835 D10 0.96977 0.00000 -0.00003 -0.00005 -0.00008 0.96969 D11 -1.03074 0.00000 -0.00002 -0.00002 -0.00004 -1.03078 D12 3.12266 0.00000 -0.00004 -0.00005 -0.00008 3.12257 D13 -1.17277 0.00000 -0.00006 -0.00010 -0.00016 -1.17293 D14 3.10990 0.00000 -0.00005 -0.00007 -0.00012 3.10978 D15 0.98012 0.00000 -0.00006 -0.00010 -0.00016 0.97995 D16 3.07305 0.00000 -0.00004 -0.00009 -0.00014 3.07292 D17 1.07254 0.00000 -0.00003 -0.00006 -0.00009 1.07245 D18 -1.05725 0.00000 -0.00005 -0.00009 -0.00014 -1.05738 D19 -1.16323 0.00000 0.00014 0.00024 0.00038 -1.16285 D20 3.01422 0.00000 0.00010 0.00024 0.00034 3.01456 D21 0.93222 0.00000 0.00012 0.00022 0.00033 0.93256 D22 0.96973 0.00000 0.00018 0.00029 0.00046 0.97020 D23 -1.13601 0.00000 0.00013 0.00029 0.00042 -1.13558 D24 3.06519 0.00000 0.00015 0.00027 0.00041 3.06560 D25 3.05350 0.00000 0.00014 0.00034 0.00049 3.05398 D26 0.94776 0.00000 0.00009 0.00035 0.00044 0.94820 D27 -1.13423 0.00000 0.00011 0.00032 0.00043 -1.13380 D28 0.90632 0.00001 0.00064 0.00103 0.00167 0.90799 D29 -1.19459 0.00001 0.00064 0.00104 0.00167 -1.19291 D30 2.98139 0.00001 0.00066 0.00096 0.00162 2.98300 D31 0.86189 0.00000 -0.00004 -0.00002 -0.00006 0.86183 D32 -1.21019 0.00000 -0.00006 0.00000 -0.00006 -1.21025 D33 2.97919 0.00000 -0.00002 -0.00004 -0.00006 2.97913 D34 3.00485 0.00000 -0.00005 0.00000 -0.00005 3.00479 D35 0.93276 0.00000 -0.00007 0.00003 -0.00005 0.93271 D36 -1.16104 0.00000 -0.00004 -0.00002 -0.00005 -1.16109 D37 -1.24868 0.00000 -0.00006 -0.00007 -0.00013 -1.24881 D38 2.96242 0.00000 -0.00009 -0.00004 -0.00013 2.96229 D39 0.86862 0.00000 -0.00005 -0.00009 -0.00013 0.86849 D40 -1.13170 0.00000 -0.00005 0.00001 -0.00005 -1.13175 D41 1.02689 0.00000 -0.00008 0.00010 0.00002 1.02690 D42 3.12741 0.00000 -0.00006 0.00002 -0.00004 3.12737 D43 0.98751 0.00000 -0.00005 -0.00001 -0.00006 0.98745 D44 -3.13709 0.00000 -0.00008 0.00008 0.00000 -3.13709 D45 -1.03657 0.00000 -0.00006 0.00000 -0.00005 -1.03662 D46 3.03270 0.00000 -0.00003 0.00001 -0.00002 3.03268 D47 -1.09190 0.00001 -0.00006 0.00011 0.00004 -1.09186 D48 1.00862 0.00000 -0.00004 0.00003 -0.00001 1.00861 D49 -1.30469 0.00000 0.00013 -0.00001 0.00012 -1.30457 D50 2.87141 0.00000 0.00014 -0.00004 0.00010 2.87151 D51 0.84386 0.00000 0.00017 -0.00003 0.00014 0.84400 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002307 0.001800 NO RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-3.114048D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.973382 -1.697639 -0.548187 2 6 0 -2.982902 -0.616279 -0.705883 3 1 0 -2.937883 -0.435903 -1.780316 4 1 0 -3.924514 -0.220770 -0.326509 5 6 0 -1.809852 0.046718 0.011042 6 6 0 -0.492512 -0.579828 -0.474291 7 1 0 -0.442173 -0.492924 -1.563111 8 1 0 -0.536997 -1.652701 -0.254278 9 6 0 0.763346 0.016116 0.149866 10 1 0 0.653512 0.056384 1.234160 11 1 0 0.921275 1.034376 -0.205755 12 6 0 1.985412 -0.802443 -0.206911 13 1 0 1.940487 -1.805883 0.216261 14 1 0 2.136533 -0.865449 -1.284801 15 6 0 -1.836601 1.552435 -0.206914 16 1 0 -1.651249 1.792205 -1.254177 17 1 0 -1.081473 2.044806 0.403174 18 1 0 -2.809939 1.951476 0.075648 19 8 0 -1.943084 -0.134915 1.421100 20 1 0 -2.074974 -1.067184 1.599985 21 8 0 3.186148 -0.235767 0.364240 22 8 0 3.563567 0.831958 -0.277451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092839 0.000000 3 H 1.763910 1.090398 0.000000 4 H 1.770575 1.089489 1.770107 0.000000 5 C 2.170096 1.526300 2.171253 2.158075 0.000000 6 C 2.722072 2.501401 2.776014 3.453896 1.537365 7 H 2.981346 2.684280 2.505793 3.705395 2.154000 8 H 2.454460 2.694545 3.094131 3.678440 2.139762 9 C 4.169816 3.894432 4.198693 4.717953 2.577122 10 H 4.405418 4.176092 4.714608 4.844669 2.750322 11 H 4.769645 4.268183 4.419735 5.007159 2.912305 12 C 5.050493 4.996776 5.181581 5.939686 3.895202 13 H 4.974154 5.148327 5.446252 6.099625 4.187993 14 H 5.229375 5.158085 5.116614 6.170107 4.252671 15 C 3.460017 2.503257 2.764399 2.741886 1.521645 16 H 3.798088 2.806194 2.626160 3.174960 2.161634 17 H 4.300035 3.453522 3.790489 3.707850 2.162559 18 H 3.705661 2.689623 3.026640 2.474401 2.152313 19 O 2.716930 2.415986 3.365899 2.643401 1.427937 20 H 2.412313 2.518864 3.545358 2.801535 1.958522 21 O 6.396046 6.272729 6.491758 7.144150 5.016429 22 O 7.014546 6.718422 6.792269 7.561878 5.438149 6 7 8 9 10 6 C 0.000000 7 H 1.093442 0.000000 8 H 1.096103 1.751319 0.000000 9 C 1.523778 2.155618 2.153875 0.000000 10 H 2.153355 3.054012 2.560025 1.090586 0.000000 11 H 2.162535 2.456431 3.057662 1.090074 1.761113 12 C 2.502230 2.797900 2.662278 1.513530 2.142014 13 H 2.810615 3.250707 2.526420 2.170196 2.482027 14 H 2.765933 2.620296 2.971448 2.172803 3.065011 15 C 2.534681 2.822622 3.458918 3.040936 3.242765 16 H 2.752714 2.603675 3.756160 3.310000 3.810094 17 H 2.829403 3.273387 3.794768 2.753744 2.766683 18 H 3.475687 3.777161 4.273782 4.064418 4.114488 19 O 2.427882 3.359527 2.662264 2.993929 2.610336 20 H 2.654114 3.605688 2.479212 3.366369 2.973359 21 O 3.788674 4.116494 4.031386 2.445275 2.693763 22 O 4.299263 4.410690 4.794652 2.947785 3.369704 11 12 13 14 15 11 H 0.000000 12 C 2.122803 0.000000 13 H 3.046959 1.089946 0.000000 14 H 2.500106 1.090255 1.782144 0.000000 15 C 2.806112 4.489235 5.071860 4.774285 0.000000 16 H 2.879474 4.588493 5.292352 4.627241 1.090232 17 H 2.324384 4.229044 4.898468 4.655579 1.088511 18 H 3.852560 5.537084 6.058388 5.852647 1.089248 19 O 3.495490 4.304543 4.396123 4.949632 2.347108 20 H 4.081024 4.452155 4.310950 5.108764 3.191255 21 O 2.658535 1.445373 2.009684 2.053663 5.362079 22 O 2.651004 2.273063 3.136294 2.435646 5.448474 16 17 18 19 20 16 H 0.000000 17 H 1.770668 0.000000 18 H 1.770978 1.761697 0.000000 19 O 3.309995 2.555334 2.629583 0.000000 20 H 4.062252 3.479064 3.460649 0.958395 0.000000 21 O 5.489295 4.838918 6.389083 5.237953 5.467881 22 O 5.391695 4.848778 6.480708 5.843212 6.238962 21 22 21 O 0.000000 22 O 1.301633 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.968875 -1.684394 -0.569314 2 6 0 -2.974986 -0.601530 -0.716511 3 1 0 -2.926648 -0.410849 -1.789018 4 1 0 -3.916491 -0.207096 -0.335755 5 6 0 -1.801989 0.051187 0.009871 6 6 0 -0.485121 -0.574293 -0.478109 7 1 0 -0.431684 -0.476954 -1.565898 8 1 0 -0.533154 -1.649125 -0.268656 9 6 0 0.770741 0.012045 0.155073 10 1 0 0.658175 0.042081 1.239418 11 1 0 0.932422 1.033267 -0.190218 12 6 0 1.991467 -0.806422 -0.206473 13 1 0 1.942653 -1.813796 0.206802 14 1 0 2.145240 -0.859373 -1.284530 15 6 0 -1.823995 1.559020 -0.193500 16 1 0 -1.635233 1.808437 -1.237897 17 1 0 -1.069110 2.043327 0.423306 18 1 0 -2.796962 1.958016 0.090401 19 8 0 -1.939423 -0.143766 1.417745 20 1 0 -2.074363 -1.077358 1.587213 21 8 0 3.192266 -0.248681 0.373277 22 8 0 3.574323 0.824170 -0.257018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001849 0.6417433 0.6243153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7838880254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7694820721 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000001 -0.000008 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045806135 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000456 -0.000004591 0.000000913 2 6 0.000002810 0.000002010 0.000004477 3 1 -0.000000351 -0.000000454 -0.000005324 4 1 -0.000002394 0.000001215 0.000001837 5 6 0.000010331 -0.000001181 -0.000021229 6 6 -0.000012958 0.000004798 0.000007342 7 1 0.000000896 -0.000002260 -0.000006287 8 1 -0.000000663 -0.000006068 -0.000000392 9 6 0.000010236 -0.000001982 0.000000241 10 1 0.000000952 0.000002842 0.000006416 11 1 -0.000001370 0.000006746 -0.000001441 12 6 -0.000016390 -0.000016108 -0.000005130 13 1 0.000000840 -0.000002488 0.000000176 14 1 0.000002785 0.000001963 -0.000004921 15 6 -0.000000206 -0.000006805 0.000006089 16 1 0.000000175 0.000000880 -0.000006280 17 1 0.000003377 0.000002840 0.000000937 18 1 -0.000003957 0.000002028 0.000000225 19 8 -0.000008775 0.000011073 0.000013940 20 1 0.000005325 -0.000009209 0.000001056 21 8 0.000017318 0.000048820 -0.000011649 22 8 -0.000007526 -0.000034068 0.000019004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048820 RMS 0.000010191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040038 RMS 0.000005230 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.05D-08 DEPred=-3.11D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.19D-03 DXMaxT set to 3.15D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00284 0.00311 0.00380 0.00437 Eigenvalues --- 0.00476 0.00775 0.03470 0.03752 0.04347 Eigenvalues --- 0.04745 0.04911 0.04936 0.05317 0.05510 Eigenvalues --- 0.05569 0.05592 0.05671 0.06032 0.07263 Eigenvalues --- 0.08077 0.08685 0.11712 0.12023 0.12436 Eigenvalues --- 0.13864 0.15877 0.15988 0.15999 0.16015 Eigenvalues --- 0.16040 0.16078 0.16425 0.16449 0.17152 Eigenvalues --- 0.21217 0.22253 0.24073 0.26455 0.27784 Eigenvalues --- 0.29183 0.29871 0.29963 0.31558 0.33651 Eigenvalues --- 0.33889 0.33993 0.34213 0.34216 0.34266 Eigenvalues --- 0.34307 0.34333 0.34370 0.34424 0.34633 Eigenvalues --- 0.37038 0.38909 0.39678 0.52837 0.63837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.65268 -0.81629 0.11880 0.04023 0.00458 Iteration 1 RMS(Cart)= 0.00019535 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06517 0.00000 -0.00001 0.00001 0.00000 2.06517 R2 2.06055 0.00001 0.00000 0.00002 0.00001 2.06057 R3 2.05884 0.00000 -0.00002 0.00002 0.00000 2.05883 R4 2.88429 0.00000 -0.00002 0.00002 0.00000 2.88428 R5 2.90520 -0.00001 -0.00003 -0.00003 -0.00006 2.90514 R6 2.87549 0.00000 -0.00002 -0.00001 -0.00002 2.87547 R7 2.69841 0.00001 0.00008 0.00000 0.00008 2.69848 R8 2.06631 0.00001 0.00000 0.00001 0.00001 2.06632 R9 2.07134 0.00001 -0.00001 0.00002 0.00001 2.07135 R10 2.87952 0.00001 0.00000 0.00003 0.00003 2.87955 R11 2.06091 0.00001 -0.00001 0.00002 0.00001 2.06092 R12 2.05994 0.00001 0.00000 0.00001 0.00001 2.05995 R13 2.86016 0.00000 -0.00003 0.00001 -0.00002 2.86013 R14 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R15 2.06028 0.00001 -0.00003 0.00002 0.00000 2.06028 R16 2.73136 0.00002 0.00005 0.00003 0.00009 2.73145 R17 2.06024 0.00001 -0.00002 0.00002 0.00001 2.06025 R18 2.05699 0.00000 -0.00002 0.00002 0.00000 2.05699 R19 2.05838 0.00000 0.00000 0.00001 0.00000 2.05838 R20 1.81110 0.00001 -0.00002 0.00003 0.00001 1.81111 R21 2.45973 -0.00004 -0.00005 -0.00002 -0.00007 2.45966 A1 1.88127 0.00000 -0.00001 0.00001 0.00000 1.88127 A2 1.89282 0.00000 -0.00001 0.00000 -0.00001 1.89281 A3 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A4 1.89520 0.00000 0.00000 0.00000 0.00001 1.89521 A5 1.93826 0.00000 0.00001 0.00001 0.00002 1.93828 A6 1.92090 0.00000 0.00001 -0.00002 -0.00001 1.92089 A7 1.91054 0.00000 0.00001 0.00001 0.00003 1.91057 A8 1.92735 0.00000 0.00001 0.00000 0.00001 1.92736 A9 1.91439 0.00000 -0.00004 0.00001 -0.00003 1.91436 A10 1.95317 0.00000 0.00006 -0.00002 0.00003 1.95320 A11 1.91755 0.00000 0.00001 -0.00001 -0.00001 1.91755 A12 1.83970 0.00000 -0.00005 0.00001 -0.00004 1.83966 A13 1.89802 0.00000 0.00000 -0.00001 0.00000 1.89802 A14 1.87629 0.00000 0.00001 -0.00001 0.00001 1.87630 A15 2.00151 0.00000 0.00004 -0.00002 0.00002 2.00153 A16 1.85411 0.00000 -0.00003 -0.00001 -0.00004 1.85407 A17 1.91650 0.00000 -0.00002 0.00001 -0.00001 1.91649 A18 1.91138 0.00000 -0.00001 0.00002 0.00001 1.91139 A19 1.91632 0.00000 -0.00001 0.00001 0.00001 1.91632 A20 1.92955 0.00000 -0.00002 0.00000 -0.00002 1.92953 A21 1.93627 0.00000 -0.00001 0.00003 0.00002 1.93629 A22 1.88016 0.00000 0.00000 -0.00002 -0.00002 1.88014 A23 1.91309 0.00000 0.00000 -0.00001 -0.00001 1.91308 A24 1.88738 0.00000 0.00003 -0.00002 0.00001 1.88739 A25 1.95315 0.00000 0.00003 -0.00002 0.00001 1.95316 A26 1.95651 0.00000 0.00005 0.00000 0.00004 1.95656 A27 1.94505 -0.00001 -0.00005 -0.00002 -0.00007 1.94498 A28 1.91384 0.00000 0.00002 0.00000 0.00002 1.91386 A29 1.81498 0.00000 0.00000 0.00001 0.00001 1.81499 A30 1.87359 0.00000 -0.00006 0.00003 -0.00003 1.87356 A31 1.93075 0.00000 -0.00002 0.00001 0.00000 1.93074 A32 1.93384 0.00000 0.00004 0.00000 0.00003 1.93388 A33 1.91884 0.00000 0.00000 -0.00002 -0.00002 1.91882 A34 1.89755 0.00000 0.00000 0.00000 0.00000 1.89755 A35 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89708 A36 1.88473 0.00000 -0.00001 0.00001 0.00000 1.88473 A37 1.89746 0.00000 0.00000 -0.00003 -0.00003 1.89743 A38 1.94731 0.00001 0.00000 0.00003 0.00003 1.94734 D1 0.98996 0.00000 -0.00003 0.00006 0.00003 0.98999 D2 -3.13532 0.00000 0.00006 0.00004 0.00010 -3.13522 D3 -1.11519 0.00000 -0.00002 0.00006 0.00004 -1.11515 D4 -1.10047 0.00000 -0.00002 0.00004 0.00002 -1.10045 D5 1.05743 0.00000 0.00006 0.00003 0.00009 1.05752 D6 3.07756 0.00000 -0.00001 0.00004 0.00003 3.07759 D7 3.08351 0.00000 -0.00004 0.00005 0.00001 3.08351 D8 -1.04178 0.00000 0.00004 0.00003 0.00007 -1.04170 D9 0.97835 0.00000 -0.00003 0.00005 0.00002 0.97837 D10 0.96969 0.00000 -0.00002 0.00002 0.00000 0.96969 D11 -1.03078 0.00000 0.00000 0.00004 0.00004 -1.03074 D12 3.12257 0.00000 -0.00001 0.00002 0.00001 3.12258 D13 -1.17293 0.00000 -0.00008 0.00002 -0.00005 -1.17299 D14 3.10978 0.00000 -0.00005 0.00004 -0.00002 3.10977 D15 0.97995 0.00000 -0.00007 0.00002 -0.00005 0.97990 D16 3.07292 0.00000 -0.00006 0.00004 -0.00002 3.07289 D17 1.07245 0.00000 -0.00003 0.00005 0.00002 1.07246 D18 -1.05738 0.00000 -0.00005 0.00004 -0.00001 -1.05740 D19 -1.16285 0.00000 0.00017 0.00004 0.00021 -1.16264 D20 3.01456 0.00000 0.00016 0.00003 0.00019 3.01475 D21 0.93256 0.00000 0.00015 0.00004 0.00018 0.93274 D22 0.97020 0.00000 0.00023 0.00005 0.00028 0.97047 D23 -1.13558 0.00000 0.00022 0.00004 0.00026 -1.13533 D24 3.06560 0.00000 0.00021 0.00004 0.00025 3.06585 D25 3.05398 0.00000 0.00024 0.00002 0.00026 3.05424 D26 0.94820 0.00000 0.00023 0.00001 0.00024 0.94844 D27 -1.13380 0.00000 0.00022 0.00002 0.00023 -1.13356 D28 0.90799 0.00000 0.00064 0.00043 0.00107 0.90906 D29 -1.19291 0.00000 0.00065 0.00041 0.00106 -1.19185 D30 2.98300 0.00000 0.00061 0.00044 0.00105 2.98406 D31 0.86183 0.00000 -0.00001 0.00001 0.00000 0.86183 D32 -1.21025 0.00000 0.00001 0.00002 0.00003 -1.21022 D33 2.97913 0.00000 -0.00002 0.00003 0.00001 2.97914 D34 3.00479 0.00000 0.00001 0.00000 0.00001 3.00480 D35 0.93271 0.00000 0.00002 0.00001 0.00004 0.93275 D36 -1.16109 0.00000 0.00000 0.00002 0.00002 -1.16107 D37 -1.24881 0.00000 -0.00005 0.00002 -0.00003 -1.24884 D38 2.96229 0.00000 -0.00003 0.00003 0.00000 2.96229 D39 0.86849 0.00000 -0.00005 0.00003 -0.00002 0.86847 D40 -1.13175 0.00000 0.00004 0.00005 0.00009 -1.13166 D41 1.02690 0.00000 0.00013 0.00003 0.00016 1.02707 D42 3.12737 0.00000 0.00005 0.00006 0.00011 3.12748 D43 0.98745 0.00000 0.00003 0.00008 0.00011 0.98755 D44 -3.13709 0.00000 0.00012 0.00006 0.00018 -3.13691 D45 -1.03662 0.00000 0.00004 0.00009 0.00013 -1.03649 D46 3.03268 0.00000 0.00005 0.00004 0.00009 3.03277 D47 -1.09186 0.00000 0.00013 0.00003 0.00016 -1.09170 D48 1.00861 0.00000 0.00006 0.00006 0.00011 1.00872 D49 -1.30457 0.00000 -0.00014 -0.00021 -0.00035 -1.30492 D50 2.87151 0.00000 -0.00016 -0.00018 -0.00034 2.87117 D51 0.84400 0.00000 -0.00015 -0.00020 -0.00035 0.84365 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.045159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5263 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5216 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4279 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0961 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5238 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5135 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4454 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9584 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7889 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4509 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8145 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5871 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0541 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0592 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4661 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.4288 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6863 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9084 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8677 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.4068 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.7485 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5036 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.6781 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2324 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8071 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.514 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7968 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.555 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.9399 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.7253 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6121 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.1386 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9071 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.4432 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.655 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.9908 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3486 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.6236 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.801 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9416 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7215 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6954 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9869 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7165 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5726 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.7206 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.6407 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.8959 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.0523 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.5865 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.3313 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.6719 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.6893 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.0555 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 55.5591 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -59.0594 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 178.9103 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -67.2041 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.1774 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.1471 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 176.0651 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.4466 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -60.5837 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.6264 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.7214 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.4315 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.5881 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -65.0641 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.646 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.9803 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.328 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.9618 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 52.0239 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.3488 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 170.9136 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 49.3794 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.3423 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 170.6917 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.162 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.4403 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.5257 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -71.5516 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.7267 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 49.7607 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -64.8444 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 58.8372 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 179.1851 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 56.5764 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -179.742 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -59.3941 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 173.7595 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -62.5589 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 57.789 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -74.7465 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 164.5253 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 48.3579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.973382 -1.697639 -0.548187 2 6 0 -2.982902 -0.616279 -0.705883 3 1 0 -2.937883 -0.435903 -1.780316 4 1 0 -3.924514 -0.220770 -0.326509 5 6 0 -1.809852 0.046718 0.011042 6 6 0 -0.492512 -0.579828 -0.474291 7 1 0 -0.442173 -0.492924 -1.563111 8 1 0 -0.536997 -1.652701 -0.254278 9 6 0 0.763346 0.016116 0.149866 10 1 0 0.653512 0.056384 1.234160 11 1 0 0.921275 1.034376 -0.205755 12 6 0 1.985412 -0.802443 -0.206911 13 1 0 1.940487 -1.805883 0.216261 14 1 0 2.136533 -0.865449 -1.284801 15 6 0 -1.836601 1.552435 -0.206914 16 1 0 -1.651249 1.792205 -1.254177 17 1 0 -1.081473 2.044806 0.403174 18 1 0 -2.809939 1.951476 0.075648 19 8 0 -1.943084 -0.134915 1.421100 20 1 0 -2.074974 -1.067184 1.599985 21 8 0 3.186148 -0.235767 0.364240 22 8 0 3.563567 0.831958 -0.277451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092839 0.000000 3 H 1.763910 1.090398 0.000000 4 H 1.770575 1.089489 1.770107 0.000000 5 C 2.170096 1.526300 2.171253 2.158075 0.000000 6 C 2.722072 2.501401 2.776014 3.453896 1.537365 7 H 2.981346 2.684280 2.505793 3.705395 2.154000 8 H 2.454460 2.694545 3.094131 3.678440 2.139762 9 C 4.169816 3.894432 4.198693 4.717953 2.577122 10 H 4.405418 4.176092 4.714608 4.844669 2.750322 11 H 4.769645 4.268183 4.419735 5.007159 2.912305 12 C 5.050493 4.996776 5.181581 5.939686 3.895202 13 H 4.974154 5.148327 5.446252 6.099625 4.187993 14 H 5.229375 5.158085 5.116614 6.170107 4.252671 15 C 3.460017 2.503257 2.764399 2.741886 1.521645 16 H 3.798088 2.806194 2.626160 3.174960 2.161634 17 H 4.300035 3.453522 3.790489 3.707850 2.162559 18 H 3.705661 2.689623 3.026640 2.474401 2.152313 19 O 2.716930 2.415986 3.365899 2.643401 1.427937 20 H 2.412313 2.518864 3.545358 2.801535 1.958522 21 O 6.396046 6.272729 6.491758 7.144150 5.016429 22 O 7.014546 6.718422 6.792269 7.561878 5.438149 6 7 8 9 10 6 C 0.000000 7 H 1.093442 0.000000 8 H 1.096103 1.751319 0.000000 9 C 1.523778 2.155618 2.153875 0.000000 10 H 2.153355 3.054012 2.560025 1.090586 0.000000 11 H 2.162535 2.456431 3.057662 1.090074 1.761113 12 C 2.502230 2.797900 2.662278 1.513530 2.142014 13 H 2.810615 3.250707 2.526420 2.170196 2.482027 14 H 2.765933 2.620296 2.971448 2.172803 3.065011 15 C 2.534681 2.822622 3.458918 3.040936 3.242765 16 H 2.752714 2.603675 3.756160 3.310000 3.810094 17 H 2.829403 3.273387 3.794768 2.753744 2.766683 18 H 3.475687 3.777161 4.273782 4.064418 4.114488 19 O 2.427882 3.359527 2.662264 2.993929 2.610336 20 H 2.654114 3.605688 2.479212 3.366369 2.973359 21 O 3.788674 4.116494 4.031386 2.445275 2.693763 22 O 4.299263 4.410690 4.794652 2.947785 3.369704 11 12 13 14 15 11 H 0.000000 12 C 2.122803 0.000000 13 H 3.046959 1.089946 0.000000 14 H 2.500106 1.090255 1.782144 0.000000 15 C 2.806112 4.489235 5.071860 4.774285 0.000000 16 H 2.879474 4.588493 5.292352 4.627241 1.090232 17 H 2.324384 4.229044 4.898468 4.655579 1.088511 18 H 3.852560 5.537084 6.058388 5.852647 1.089248 19 O 3.495490 4.304543 4.396123 4.949632 2.347108 20 H 4.081024 4.452155 4.310950 5.108764 3.191255 21 O 2.658535 1.445373 2.009684 2.053663 5.362079 22 O 2.651004 2.273063 3.136294 2.435646 5.448474 16 17 18 19 20 16 H 0.000000 17 H 1.770668 0.000000 18 H 1.770978 1.761697 0.000000 19 O 3.309995 2.555334 2.629583 0.000000 20 H 4.062252 3.479064 3.460649 0.958395 0.000000 21 O 5.489295 4.838918 6.389083 5.237953 5.467881 22 O 5.391695 4.848778 6.480708 5.843212 6.238962 21 22 21 O 0.000000 22 O 1.301633 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.968875 -1.684394 -0.569314 2 6 0 -2.974986 -0.601530 -0.716511 3 1 0 -2.926648 -0.410849 -1.789018 4 1 0 -3.916491 -0.207096 -0.335755 5 6 0 -1.801989 0.051187 0.009871 6 6 0 -0.485121 -0.574293 -0.478109 7 1 0 -0.431684 -0.476954 -1.565898 8 1 0 -0.533154 -1.649125 -0.268656 9 6 0 0.770741 0.012045 0.155073 10 1 0 0.658175 0.042081 1.239418 11 1 0 0.932422 1.033267 -0.190218 12 6 0 1.991467 -0.806422 -0.206473 13 1 0 1.942653 -1.813796 0.206802 14 1 0 2.145240 -0.859373 -1.284530 15 6 0 -1.823995 1.559020 -0.193500 16 1 0 -1.635233 1.808437 -1.237897 17 1 0 -1.069110 2.043327 0.423306 18 1 0 -2.796962 1.958016 0.090401 19 8 0 -1.939423 -0.143766 1.417745 20 1 0 -2.074363 -1.077358 1.587213 21 8 0 3.192266 -0.248681 0.373277 22 8 0 3.574323 0.824170 -0.257018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001849 0.6417433 0.6243153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37247 -19.31969 -19.25683 -10.35412 -10.35120 Alpha occ. eigenvalues -- -10.29646 -10.29398 -10.28337 -10.27642 -1.30661 Alpha occ. eigenvalues -- -1.13537 -0.98741 -0.91704 -0.86797 -0.80071 Alpha occ. eigenvalues -- -0.78094 -0.71348 -0.67453 -0.61783 -0.61075 Alpha occ. eigenvalues -- -0.59529 -0.57799 -0.56475 -0.54875 -0.53238 Alpha occ. eigenvalues -- -0.50333 -0.48697 -0.47701 -0.46677 -0.45729 Alpha occ. eigenvalues -- -0.45502 -0.44020 -0.42687 -0.40816 -0.37306 Alpha occ. eigenvalues -- -0.36584 -0.35791 Alpha virt. eigenvalues -- 0.02346 0.03435 0.03664 0.04001 0.05164 Alpha virt. eigenvalues -- 0.05481 0.05593 0.05871 0.06102 0.07602 Alpha virt. eigenvalues -- 0.07926 0.08180 0.09005 0.09892 0.10695 Alpha virt. eigenvalues -- 0.10863 0.11141 0.11875 0.12190 0.12363 Alpha virt. eigenvalues -- 0.12551 0.13339 0.13669 0.14168 0.14281 Alpha virt. eigenvalues -- 0.14630 0.14943 0.15295 0.15851 0.16308 Alpha virt. eigenvalues -- 0.16969 0.17311 0.18109 0.18704 0.18852 Alpha virt. eigenvalues -- 0.20187 0.20507 0.20799 0.21428 0.21867 Alpha virt. eigenvalues -- 0.21996 0.22661 0.23073 0.23127 0.23724 Alpha virt. eigenvalues -- 0.24505 0.24729 0.25031 0.25499 0.25906 Alpha virt. eigenvalues -- 0.26079 0.26400 0.27761 0.28215 0.28701 Alpha virt. eigenvalues -- 0.28886 0.29304 0.29806 0.30708 0.30794 Alpha virt. eigenvalues -- 0.31221 0.31634 0.31879 0.32323 0.33419 Alpha virt. eigenvalues -- 0.33826 0.34141 0.34188 0.34831 0.35355 Alpha virt. eigenvalues -- 0.36009 0.36297 0.36769 0.37163 0.37363 Alpha virt. eigenvalues -- 0.37629 0.38369 0.38461 0.38989 0.39083 Alpha virt. eigenvalues -- 0.39680 0.40485 0.41194 0.41327 0.41545 Alpha virt. eigenvalues -- 0.41783 0.42635 0.42915 0.42980 0.44043 Alpha virt. eigenvalues -- 0.44503 0.44529 0.45075 0.45938 0.46108 Alpha virt. eigenvalues -- 0.46522 0.46874 0.47229 0.47847 0.48527 Alpha virt. eigenvalues -- 0.49159 0.49387 0.50101 0.51015 0.51366 Alpha virt. eigenvalues -- 0.52089 0.52303 0.52669 0.53014 0.53425 Alpha virt. eigenvalues -- 0.53863 0.54353 0.55078 0.55290 0.56142 Alpha virt. eigenvalues -- 0.56304 0.56602 0.57212 0.57839 0.58405 Alpha virt. eigenvalues -- 0.59674 0.59832 0.60482 0.60631 0.61621 Alpha virt. eigenvalues -- 0.61854 0.62515 0.62884 0.63866 0.64186 Alpha virt. eigenvalues -- 0.64914 0.65326 0.66519 0.66910 0.68770 Alpha virt. eigenvalues -- 0.69176 0.69270 0.70342 0.70694 0.71439 Alpha virt. eigenvalues -- 0.72373 0.73156 0.73669 0.74060 0.75172 Alpha virt. eigenvalues -- 0.75519 0.75952 0.76267 0.77272 0.77813 Alpha virt. eigenvalues -- 0.78231 0.78530 0.79346 0.79922 0.80504 Alpha virt. eigenvalues -- 0.81325 0.81852 0.82002 0.82804 0.83378 Alpha virt. eigenvalues -- 0.83994 0.84468 0.84604 0.85560 0.86529 Alpha virt. eigenvalues -- 0.86866 0.87174 0.87692 0.88195 0.88668 Alpha virt. eigenvalues -- 0.89658 0.89911 0.90849 0.91256 0.91432 Alpha virt. eigenvalues -- 0.92113 0.93212 0.93591 0.94138 0.94291 Alpha virt. eigenvalues -- 0.95760 0.96217 0.96805 0.96968 0.97654 Alpha virt. eigenvalues -- 0.98009 0.99274 0.99492 0.99534 1.00734 Alpha virt. eigenvalues -- 1.01160 1.01833 1.01995 1.03369 1.03601 Alpha virt. eigenvalues -- 1.04702 1.05058 1.05593 1.06112 1.06277 Alpha virt. eigenvalues -- 1.07243 1.07741 1.08152 1.09417 1.09781 Alpha virt. eigenvalues -- 1.10214 1.10717 1.10953 1.12054 1.12519 Alpha virt. eigenvalues -- 1.13135 1.13535 1.14300 1.15611 1.16339 Alpha virt. eigenvalues -- 1.17227 1.17547 1.18688 1.19220 1.19619 Alpha virt. eigenvalues -- 1.19916 1.20770 1.21350 1.22046 1.22269 Alpha virt. eigenvalues -- 1.23122 1.23661 1.24408 1.25266 1.26569 Alpha virt. eigenvalues -- 1.27239 1.28269 1.28932 1.29462 1.29905 Alpha virt. eigenvalues -- 1.31225 1.31972 1.32633 1.33000 1.34258 Alpha virt. eigenvalues -- 1.35138 1.36792 1.36958 1.38176 1.39094 Alpha virt. eigenvalues -- 1.39256 1.40132 1.40816 1.41160 1.41738 Alpha virt. eigenvalues -- 1.42191 1.42980 1.43728 1.44385 1.45480 Alpha virt. eigenvalues -- 1.46676 1.47661 1.48400 1.49019 1.49464 Alpha virt. eigenvalues -- 1.50265 1.50711 1.52142 1.53018 1.54334 Alpha virt. eigenvalues -- 1.54427 1.54779 1.55178 1.55596 1.55989 Alpha virt. eigenvalues -- 1.57228 1.58068 1.58922 1.59542 1.59914 Alpha virt. eigenvalues -- 1.60060 1.60683 1.61185 1.62331 1.62723 Alpha virt. eigenvalues -- 1.63193 1.64087 1.64391 1.65385 1.65846 Alpha virt. eigenvalues -- 1.65911 1.66707 1.67551 1.67837 1.68368 Alpha virt. eigenvalues -- 1.68430 1.69834 1.70498 1.71515 1.72679 Alpha virt. eigenvalues -- 1.73032 1.73396 1.75047 1.75180 1.75946 Alpha virt. eigenvalues -- 1.76914 1.77270 1.77734 1.78582 1.79285 Alpha virt. eigenvalues -- 1.79781 1.81786 1.82495 1.83083 1.83864 Alpha virt. eigenvalues -- 1.84376 1.86331 1.86725 1.87285 1.87651 Alpha virt. eigenvalues -- 1.88612 1.89854 1.90347 1.90802 1.91115 Alpha virt. eigenvalues -- 1.93040 1.93589 1.94345 1.95148 1.95650 Alpha virt. eigenvalues -- 1.95803 1.98231 1.99409 2.00019 2.00673 Alpha virt. eigenvalues -- 2.01315 2.02083 2.03642 2.04416 2.05539 Alpha virt. eigenvalues -- 2.05856 2.07083 2.07482 2.08883 2.09051 Alpha virt. eigenvalues -- 2.09377 2.10515 2.11578 2.12356 2.14206 Alpha virt. eigenvalues -- 2.15433 2.15680 2.16534 2.17184 2.18298 Alpha virt. eigenvalues -- 2.19276 2.19991 2.21159 2.21549 2.22684 Alpha virt. eigenvalues -- 2.23208 2.24747 2.25214 2.25687 2.26314 Alpha virt. eigenvalues -- 2.27634 2.29603 2.30783 2.32220 2.33644 Alpha virt. eigenvalues -- 2.34110 2.36440 2.36690 2.37894 2.38897 Alpha virt. eigenvalues -- 2.41065 2.41665 2.42495 2.43762 2.44804 Alpha virt. eigenvalues -- 2.46875 2.47769 2.48643 2.50068 2.51338 Alpha virt. eigenvalues -- 2.52413 2.56959 2.58159 2.59840 2.61145 Alpha virt. eigenvalues -- 2.61623 2.65094 2.66574 2.68927 2.70264 Alpha virt. eigenvalues -- 2.71436 2.73219 2.73709 2.74416 2.78617 Alpha virt. eigenvalues -- 2.80504 2.81937 2.82259 2.86092 2.87669 Alpha virt. eigenvalues -- 2.89090 2.93281 2.94200 2.95162 2.95695 Alpha virt. eigenvalues -- 2.98877 3.01611 3.02525 3.04131 3.07712 Alpha virt. eigenvalues -- 3.09358 3.09859 3.10863 3.14936 3.16843 Alpha virt. eigenvalues -- 3.19723 3.23517 3.24791 3.25916 3.28679 Alpha virt. eigenvalues -- 3.30658 3.31175 3.32407 3.33658 3.34152 Alpha virt. eigenvalues -- 3.35785 3.36806 3.38951 3.39752 3.41735 Alpha virt. eigenvalues -- 3.43045 3.43840 3.44835 3.45649 3.48042 Alpha virt. eigenvalues -- 3.48512 3.50977 3.51374 3.52281 3.53484 Alpha virt. eigenvalues -- 3.54704 3.54945 3.56370 3.57116 3.57782 Alpha virt. eigenvalues -- 3.58746 3.60623 3.62029 3.62480 3.63945 Alpha virt. eigenvalues -- 3.64718 3.65286 3.66280 3.67127 3.68913 Alpha virt. eigenvalues -- 3.69796 3.71521 3.72387 3.73475 3.74337 Alpha virt. eigenvalues -- 3.74844 3.75447 3.76317 3.76486 3.78350 Alpha virt. eigenvalues -- 3.78706 3.80179 3.81852 3.82756 3.84406 Alpha virt. eigenvalues -- 3.85251 3.86023 3.88774 3.89590 3.90005 Alpha virt. eigenvalues -- 3.91190 3.91978 3.93957 3.95273 3.96261 Alpha virt. eigenvalues -- 3.97571 3.97861 3.99327 4.00813 4.02536 Alpha virt. eigenvalues -- 4.03662 4.04308 4.05555 4.06116 4.08367 Alpha virt. eigenvalues -- 4.09546 4.10848 4.11530 4.12027 4.13588 Alpha virt. eigenvalues -- 4.14782 4.15081 4.17386 4.18102 4.19985 Alpha virt. eigenvalues -- 4.21318 4.23065 4.23344 4.26514 4.27298 Alpha virt. eigenvalues -- 4.27898 4.30181 4.31776 4.32417 4.33459 Alpha virt. eigenvalues -- 4.35752 4.36664 4.38168 4.38855 4.39825 Alpha virt. eigenvalues -- 4.41108 4.42783 4.43624 4.44908 4.46709 Alpha virt. eigenvalues -- 4.48869 4.50360 4.52467 4.53209 4.53724 Alpha virt. eigenvalues -- 4.55041 4.55952 4.56896 4.57108 4.59828 Alpha virt. eigenvalues -- 4.61116 4.62141 4.63553 4.64686 4.65944 Alpha virt. eigenvalues -- 4.67274 4.67766 4.69384 4.70567 4.72529 Alpha virt. eigenvalues -- 4.73735 4.75551 4.77488 4.78475 4.80864 Alpha virt. eigenvalues -- 4.81367 4.84448 4.85640 4.87740 4.88688 Alpha virt. eigenvalues -- 4.89156 4.90500 4.91522 4.93595 4.95856 Alpha virt. eigenvalues -- 4.97023 4.98519 4.99476 5.02139 5.02620 Alpha virt. eigenvalues -- 5.04377 5.05244 5.06618 5.08002 5.09840 Alpha virt. eigenvalues -- 5.10329 5.10963 5.12381 5.14512 5.16720 Alpha virt. eigenvalues -- 5.16932 5.18705 5.20561 5.20908 5.22265 Alpha virt. eigenvalues -- 5.24660 5.26395 5.26642 5.29243 5.30205 Alpha virt. eigenvalues -- 5.32059 5.33968 5.34199 5.36796 5.37888 Alpha virt. eigenvalues -- 5.38826 5.40679 5.42453 5.45977 5.47225 Alpha virt. eigenvalues -- 5.48617 5.50187 5.50898 5.51829 5.55207 Alpha virt. eigenvalues -- 5.57213 5.59992 5.61406 5.62982 5.63391 Alpha virt. eigenvalues -- 5.67796 5.68869 5.70267 5.75605 5.77119 Alpha virt. eigenvalues -- 5.82252 5.85449 5.86018 5.89120 5.89675 Alpha virt. eigenvalues -- 5.91243 5.91926 5.93654 5.95636 5.98257 Alpha virt. eigenvalues -- 6.00509 6.02055 6.05462 6.05959 6.09157 Alpha virt. eigenvalues -- 6.12744 6.15093 6.18022 6.20262 6.21099 Alpha virt. eigenvalues -- 6.25295 6.35263 6.39511 6.42760 6.44647 Alpha virt. eigenvalues -- 6.48162 6.50070 6.57318 6.58436 6.59678 Alpha virt. eigenvalues -- 6.60740 6.63689 6.63949 6.68086 6.68899 Alpha virt. eigenvalues -- 6.70807 6.72893 6.75057 6.78099 6.79205 Alpha virt. eigenvalues -- 6.83129 6.88006 6.91515 6.94988 7.05582 Alpha virt. eigenvalues -- 7.06216 7.09987 7.17246 7.18796 7.22942 Alpha virt. eigenvalues -- 7.24182 7.25534 7.33249 7.38141 7.43504 Alpha virt. eigenvalues -- 7.54949 7.67295 7.76071 7.91815 7.95866 Alpha virt. eigenvalues -- 8.24863 8.32610 13.23536 14.75043 16.78529 Alpha virt. eigenvalues -- 17.32813 17.74976 17.80787 18.09713 18.50133 Alpha virt. eigenvalues -- 19.36445 Beta occ. eigenvalues -- -19.36358 -19.30289 -19.25683 -10.35411 -10.35154 Beta occ. eigenvalues -- -10.29647 -10.29368 -10.28337 -10.27642 -1.27831 Beta occ. eigenvalues -- -1.13536 -0.95926 -0.91296 -0.86201 -0.80070 Beta occ. eigenvalues -- -0.77391 -0.70790 -0.67419 -0.60750 -0.60133 Beta occ. eigenvalues -- -0.57617 -0.56422 -0.55991 -0.53326 -0.52717 Beta occ. eigenvalues -- -0.49272 -0.48195 -0.47369 -0.45748 -0.45558 Beta occ. eigenvalues -- -0.45070 -0.43089 -0.42465 -0.40784 -0.36807 Beta occ. eigenvalues -- -0.34701 Beta virt. eigenvalues -- -0.02967 0.02362 0.03441 0.03713 0.04012 Beta virt. eigenvalues -- 0.05169 0.05541 0.05629 0.05876 0.06145 Beta virt. eigenvalues -- 0.07670 0.07996 0.08203 0.09056 0.09907 Beta virt. eigenvalues -- 0.10709 0.10875 0.11151 0.11887 0.12191 Beta virt. eigenvalues -- 0.12465 0.12572 0.13431 0.13718 0.14206 Beta virt. eigenvalues -- 0.14335 0.14667 0.14985 0.15421 0.15863 Beta virt. eigenvalues -- 0.16433 0.17072 0.17338 0.18147 0.18805 Beta virt. eigenvalues -- 0.18921 0.20238 0.20529 0.20841 0.21449 Beta virt. eigenvalues -- 0.21946 0.22156 0.22667 0.23137 0.23361 Beta virt. eigenvalues -- 0.23889 0.24722 0.24868 0.25100 0.25700 Beta virt. eigenvalues -- 0.25952 0.26362 0.26600 0.27881 0.28267 Beta virt. eigenvalues -- 0.28725 0.29026 0.29464 0.29977 0.30730 Beta virt. eigenvalues -- 0.30814 0.31353 0.31674 0.31930 0.32450 Beta virt. eigenvalues -- 0.33503 0.33845 0.34158 0.34227 0.34892 Beta virt. eigenvalues -- 0.35377 0.36033 0.36320 0.36778 0.37188 Beta virt. eigenvalues -- 0.37383 0.37685 0.38374 0.38485 0.39018 Beta virt. eigenvalues -- 0.39107 0.39687 0.40511 0.41211 0.41348 Beta virt. eigenvalues -- 0.41578 0.41788 0.42655 0.42933 0.43015 Beta virt. eigenvalues -- 0.44066 0.44543 0.44610 0.45134 0.45980 Beta virt. eigenvalues -- 0.46125 0.46536 0.46904 0.47244 0.47885 Beta virt. eigenvalues -- 0.48576 0.49178 0.49402 0.50110 0.51032 Beta virt. eigenvalues -- 0.51396 0.52105 0.52358 0.52700 0.53066 Beta virt. eigenvalues -- 0.53460 0.53885 0.54386 0.55085 0.55321 Beta virt. eigenvalues -- 0.56162 0.56339 0.56619 0.57239 0.57873 Beta virt. eigenvalues -- 0.58450 0.59715 0.59866 0.60500 0.60668 Beta virt. eigenvalues -- 0.61691 0.61875 0.62537 0.62943 0.63899 Beta virt. eigenvalues -- 0.64246 0.64958 0.65402 0.66566 0.66981 Beta virt. eigenvalues -- 0.68822 0.69214 0.69359 0.70380 0.70724 Beta virt. eigenvalues -- 0.71526 0.72408 0.73240 0.73740 0.74088 Beta virt. eigenvalues -- 0.75244 0.75578 0.76107 0.76325 0.77391 Beta virt. eigenvalues -- 0.77843 0.78293 0.78593 0.79399 0.80048 Beta virt. eigenvalues -- 0.80699 0.81408 0.81899 0.82391 0.82865 Beta virt. eigenvalues -- 0.83447 0.84074 0.84520 0.84746 0.85634 Beta virt. eigenvalues -- 0.86591 0.86948 0.87239 0.87938 0.88230 Beta virt. eigenvalues -- 0.88710 0.89754 0.89933 0.90952 0.91307 Beta virt. eigenvalues -- 0.91509 0.92294 0.93346 0.93663 0.94160 Beta virt. eigenvalues -- 0.94476 0.95843 0.96254 0.96830 0.97000 Beta virt. eigenvalues -- 0.97691 0.98059 0.99317 0.99573 0.99663 Beta virt. eigenvalues -- 1.00800 1.01213 1.01897 1.02112 1.03446 Beta virt. eigenvalues -- 1.03663 1.04765 1.05127 1.05677 1.06254 Beta virt. eigenvalues -- 1.06347 1.07309 1.07828 1.08265 1.09457 Beta virt. eigenvalues -- 1.09908 1.10251 1.10759 1.11049 1.12065 Beta virt. eigenvalues -- 1.12600 1.13166 1.13635 1.14320 1.15707 Beta virt. eigenvalues -- 1.16374 1.17244 1.17579 1.18732 1.19252 Beta virt. eigenvalues -- 1.19691 1.19968 1.20811 1.21376 1.22103 Beta virt. eigenvalues -- 1.22440 1.23177 1.23758 1.24429 1.25287 Beta virt. eigenvalues -- 1.26588 1.27263 1.28360 1.28949 1.29480 Beta virt. eigenvalues -- 1.30142 1.31244 1.31996 1.32678 1.33022 Beta virt. eigenvalues -- 1.34311 1.35160 1.36839 1.37004 1.38306 Beta virt. eigenvalues -- 1.39180 1.39340 1.40205 1.40948 1.41195 Beta virt. eigenvalues -- 1.41852 1.42383 1.43078 1.43754 1.44404 Beta virt. eigenvalues -- 1.45516 1.46703 1.47687 1.48518 1.49183 Beta virt. eigenvalues -- 1.49528 1.50295 1.50818 1.52172 1.53116 Beta virt. eigenvalues -- 1.54372 1.54479 1.54852 1.55254 1.55637 Beta virt. eigenvalues -- 1.56020 1.57296 1.58165 1.58928 1.59596 Beta virt. eigenvalues -- 1.59959 1.60090 1.60714 1.61210 1.62387 Beta virt. eigenvalues -- 1.62757 1.63280 1.64176 1.64414 1.65409 Beta virt. eigenvalues -- 1.65872 1.65934 1.66773 1.67586 1.67889 Beta virt. eigenvalues -- 1.68382 1.68469 1.69925 1.70540 1.71588 Beta virt. eigenvalues -- 1.72788 1.73065 1.73464 1.75070 1.75216 Beta virt. eigenvalues -- 1.75979 1.76959 1.77369 1.77821 1.78609 Beta virt. eigenvalues -- 1.79330 1.79856 1.81830 1.82555 1.83175 Beta virt. eigenvalues -- 1.83937 1.84413 1.86359 1.86853 1.87499 Beta virt. eigenvalues -- 1.87800 1.88848 1.89893 1.90451 1.90914 Beta virt. eigenvalues -- 1.91282 1.93175 1.93646 1.94377 1.95268 Beta virt. eigenvalues -- 1.95814 1.95850 1.98334 1.99573 2.00126 Beta virt. eigenvalues -- 2.00884 2.01398 2.02288 2.03736 2.04674 Beta virt. eigenvalues -- 2.05745 2.06038 2.07172 2.07610 2.08973 Beta virt. eigenvalues -- 2.09603 2.09742 2.11022 2.12099 2.12716 Beta virt. eigenvalues -- 2.14342 2.15616 2.16343 2.16694 2.17769 Beta virt. eigenvalues -- 2.18482 2.19559 2.20122 2.21408 2.22064 Beta virt. eigenvalues -- 2.22954 2.23540 2.25129 2.25565 2.25808 Beta virt. eigenvalues -- 2.26853 2.27986 2.30046 2.30839 2.32554 Beta virt. eigenvalues -- 2.33974 2.34317 2.36729 2.36899 2.38138 Beta virt. eigenvalues -- 2.39204 2.41236 2.41902 2.42643 2.43994 Beta virt. eigenvalues -- 2.44885 2.47260 2.47973 2.48754 2.50203 Beta virt. eigenvalues -- 2.51755 2.52592 2.57381 2.58407 2.59992 Beta virt. eigenvalues -- 2.61224 2.61980 2.65128 2.66745 2.69025 Beta virt. eigenvalues -- 2.70561 2.71509 2.73544 2.73942 2.74941 Beta virt. eigenvalues -- 2.78786 2.80655 2.82115 2.82667 2.86192 Beta virt. eigenvalues -- 2.87772 2.89712 2.93569 2.94468 2.95590 Beta virt. eigenvalues -- 2.96031 2.98917 3.01903 3.02981 3.04219 Beta virt. eigenvalues -- 3.07888 3.09469 3.09886 3.11078 3.15298 Beta virt. eigenvalues -- 3.17448 3.19735 3.23993 3.24847 3.26496 Beta virt. eigenvalues -- 3.28727 3.30774 3.31312 3.32503 3.33785 Beta virt. eigenvalues -- 3.34620 3.35821 3.36838 3.39218 3.39956 Beta virt. eigenvalues -- 3.41806 3.43084 3.43860 3.44933 3.45856 Beta virt. eigenvalues -- 3.48091 3.48612 3.51049 3.51456 3.52400 Beta virt. eigenvalues -- 3.53553 3.54760 3.54958 3.56417 3.57234 Beta virt. eigenvalues -- 3.57822 3.58783 3.60662 3.62052 3.62508 Beta virt. eigenvalues -- 3.63968 3.64746 3.65317 3.66310 3.67158 Beta virt. eigenvalues -- 3.68944 3.69807 3.71557 3.72413 3.73523 Beta virt. eigenvalues -- 3.74394 3.74898 3.75559 3.76351 3.76525 Beta virt. eigenvalues -- 3.78428 3.78722 3.80205 3.81874 3.82790 Beta virt. eigenvalues -- 3.84489 3.85284 3.86066 3.88827 3.89609 Beta virt. eigenvalues -- 3.90087 3.91228 3.92013 3.93986 3.95325 Beta virt. eigenvalues -- 3.96351 3.97591 3.97911 3.99445 4.00834 Beta virt. eigenvalues -- 4.02627 4.03807 4.04348 4.05642 4.06222 Beta virt. eigenvalues -- 4.08442 4.09606 4.10900 4.11592 4.12051 Beta virt. eigenvalues -- 4.13648 4.15113 4.15186 4.17522 4.18231 Beta virt. eigenvalues -- 4.20046 4.21393 4.23172 4.23418 4.26672 Beta virt. eigenvalues -- 4.27522 4.28260 4.30423 4.31960 4.32825 Beta virt. eigenvalues -- 4.34322 4.36334 4.37680 4.38265 4.39253 Beta virt. eigenvalues -- 4.40231 4.41225 4.42900 4.43726 4.44937 Beta virt. eigenvalues -- 4.46956 4.49093 4.50538 4.52669 4.53344 Beta virt. eigenvalues -- 4.54087 4.55117 4.56082 4.56912 4.57330 Beta virt. eigenvalues -- 4.59932 4.61193 4.62179 4.63667 4.64768 Beta virt. eigenvalues -- 4.66057 4.67395 4.68117 4.70142 4.71016 Beta virt. eigenvalues -- 4.72775 4.73821 4.75965 4.77589 4.78664 Beta virt. eigenvalues -- 4.80954 4.81509 4.84594 4.85667 4.87754 Beta virt. eigenvalues -- 4.88809 4.89230 4.90560 4.91584 4.93672 Beta virt. eigenvalues -- 4.95939 4.97130 4.98567 4.99530 5.02162 Beta virt. eigenvalues -- 5.02734 5.04488 5.05292 5.06674 5.08022 Beta virt. eigenvalues -- 5.10045 5.10351 5.11050 5.12452 5.14586 Beta virt. eigenvalues -- 5.16732 5.16961 5.18750 5.20583 5.20947 Beta virt. eigenvalues -- 5.22316 5.24696 5.26434 5.26719 5.29281 Beta virt. eigenvalues -- 5.30219 5.32076 5.34008 5.34225 5.36834 Beta virt. eigenvalues -- 5.37919 5.38840 5.40689 5.42492 5.46013 Beta virt. eigenvalues -- 5.47307 5.48638 5.50219 5.50946 5.51863 Beta virt. eigenvalues -- 5.55233 5.57446 5.60091 5.61455 5.63040 Beta virt. eigenvalues -- 5.63628 5.67822 5.68951 5.70616 5.75774 Beta virt. eigenvalues -- 5.77192 5.82344 5.85621 5.87395 5.89340 Beta virt. eigenvalues -- 5.90352 5.91614 5.92274 5.93679 5.95980 Beta virt. eigenvalues -- 5.98420 6.00916 6.02153 6.05945 6.06366 Beta virt. eigenvalues -- 6.09285 6.13214 6.15294 6.19604 6.22242 Beta virt. eigenvalues -- 6.24301 6.28736 6.35713 6.39725 6.44658 Beta virt. eigenvalues -- 6.46300 6.49382 6.50857 6.57977 6.59185 Beta virt. eigenvalues -- 6.60419 6.61603 6.63841 6.65210 6.68819 Beta virt. eigenvalues -- 6.70048 6.71068 6.73036 6.79041 6.81125 Beta virt. eigenvalues -- 6.83227 6.83662 6.89536 6.95075 6.98124 Beta virt. eigenvalues -- 7.05601 7.06223 7.14224 7.18830 7.19198 Beta virt. eigenvalues -- 7.24023 7.25661 7.26930 7.34576 7.38186 Beta virt. eigenvalues -- 7.46568 7.54967 7.67297 7.77041 7.93069 Beta virt. eigenvalues -- 7.95901 8.25897 8.32616 13.26480 14.76464 Beta virt. eigenvalues -- 16.78529 17.32814 17.74975 17.80794 18.09725 Beta virt. eigenvalues -- 18.50141 19.36448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360911 0.446475 0.022911 -0.005785 -0.050336 -0.019816 2 C 0.446475 6.929309 0.456381 0.444020 -0.341656 0.021564 3 H 0.022911 0.456381 0.357663 -0.002601 -0.045240 -0.016168 4 H -0.005785 0.444020 -0.002601 0.386971 -0.000746 0.002632 5 C -0.050336 -0.341656 -0.045240 -0.000746 5.849206 -0.153010 6 C -0.019816 0.021564 -0.016168 0.002632 -0.153010 6.277703 7 H -0.011495 -0.037440 -0.020628 0.001163 0.020558 0.371813 8 H -0.021265 -0.117278 -0.005094 -0.006987 -0.127830 0.389741 9 C 0.007331 -0.017967 0.002485 -0.000350 0.053429 -0.045338 10 H 0.000751 0.001673 0.000941 -0.000320 0.007688 0.038481 11 H -0.000075 0.002082 0.001665 0.000060 -0.020774 -0.038677 12 C -0.001301 -0.012550 0.001218 -0.000491 -0.071359 -0.023932 13 H 0.000058 0.001483 0.000208 0.000052 -0.003117 -0.022871 14 H -0.000119 -0.000365 0.000356 -0.000121 0.001398 0.014540 15 C 0.000037 -0.142348 -0.015190 -0.044835 -0.644617 -0.087132 16 H -0.004338 -0.039338 -0.003705 -0.000451 -0.059077 -0.015083 17 H 0.001098 0.014536 0.002754 -0.005465 -0.057609 -0.054563 18 H 0.001442 -0.042694 -0.007143 -0.012499 -0.115316 0.006619 19 O 0.004770 0.009106 -0.002686 -0.017388 -0.644798 0.126495 20 H 0.005778 0.003097 -0.003326 0.011077 0.052745 0.001179 21 O 0.000076 0.000017 -0.000173 0.000064 -0.003725 0.000325 22 O 0.000036 0.000636 0.000013 0.000040 0.003021 -0.013983 7 8 9 10 11 12 1 H -0.011495 -0.021265 0.007331 0.000751 -0.000075 -0.001301 2 C -0.037440 -0.117278 -0.017967 0.001673 0.002082 -0.012550 3 H -0.020628 -0.005094 0.002485 0.000941 0.001665 0.001218 4 H 0.001163 -0.006987 -0.000350 -0.000320 0.000060 -0.000491 5 C 0.020558 -0.127830 0.053429 0.007688 -0.020774 -0.071359 6 C 0.371813 0.389741 -0.045338 0.038481 -0.038677 -0.023932 7 H 0.715247 -0.051891 -0.161860 0.034510 -0.063751 -0.074709 8 H -0.051891 0.571808 -0.096661 -0.015577 0.014701 0.014175 9 C -0.161860 -0.096661 5.967203 0.261444 0.425429 -0.134813 10 H 0.034510 -0.015577 0.261444 0.584551 -0.046592 -0.044559 11 H -0.063751 0.014701 0.425429 -0.046592 0.592237 -0.019349 12 C -0.074709 0.014175 -0.134813 -0.044559 -0.019349 6.104640 13 H -0.008373 -0.019025 -0.000875 -0.023937 0.006468 0.385075 14 H -0.004997 -0.000537 -0.003830 0.012324 -0.031553 0.329902 15 C -0.004155 0.051873 -0.024098 -0.019491 -0.035257 -0.008714 16 H -0.000522 0.009762 0.002768 -0.001635 -0.003108 0.002751 17 H -0.005310 0.001866 -0.005183 -0.004307 -0.003455 -0.001914 18 H 0.002287 0.002626 0.008770 -0.002469 0.001159 0.000092 19 O 0.000035 0.025284 0.002521 -0.013365 0.015246 0.014247 20 H -0.003509 -0.004442 0.006159 0.000602 -0.000399 0.001560 21 O 0.002726 0.005488 0.080515 -0.039800 0.019668 -0.103266 22 O 0.000572 -0.004979 0.026488 -0.021827 -0.034000 -0.043238 13 14 15 16 17 18 1 H 0.000058 -0.000119 0.000037 -0.004338 0.001098 0.001442 2 C 0.001483 -0.000365 -0.142348 -0.039338 0.014536 -0.042694 3 H 0.000208 0.000356 -0.015190 -0.003705 0.002754 -0.007143 4 H 0.000052 -0.000121 -0.044835 -0.000451 -0.005465 -0.012499 5 C -0.003117 0.001398 -0.644617 -0.059077 -0.057609 -0.115316 6 C -0.022871 0.014540 -0.087132 -0.015083 -0.054563 0.006619 7 H -0.008373 -0.004997 -0.004155 -0.000522 -0.005310 0.002287 8 H -0.019025 -0.000537 0.051873 0.009762 0.001866 0.002626 9 C -0.000875 -0.003830 -0.024098 0.002768 -0.005183 0.008770 10 H -0.023937 0.012324 -0.019491 -0.001635 -0.004307 -0.002469 11 H 0.006468 -0.031553 -0.035257 -0.003108 -0.003455 0.001159 12 C 0.385075 0.329902 -0.008714 0.002751 -0.001914 0.000092 13 H 0.447641 -0.041705 0.001345 -0.000098 0.000106 0.000065 14 H -0.041705 0.437631 0.003514 0.000601 -0.000384 -0.000020 15 C 0.001345 0.003514 6.927385 0.421946 0.404607 0.527767 16 H -0.000098 0.000601 0.421946 0.370268 0.000809 -0.002537 17 H 0.000106 -0.000384 0.404607 0.000809 0.415620 -0.016718 18 H 0.000065 -0.000020 0.527767 -0.002537 -0.016718 0.448900 19 O 0.000807 0.001077 0.057123 0.003630 0.047228 -0.002213 20 H 0.000331 0.000159 -0.029693 0.000415 -0.008727 0.001098 21 O 0.037876 -0.050401 -0.000890 0.000167 -0.000490 -0.000073 22 O 0.005581 0.023690 0.000671 -0.000013 0.000876 0.000152 19 20 21 22 1 H 0.004770 0.005778 0.000076 0.000036 2 C 0.009106 0.003097 0.000017 0.000636 3 H -0.002686 -0.003326 -0.000173 0.000013 4 H -0.017388 0.011077 0.000064 0.000040 5 C -0.644798 0.052745 -0.003725 0.003021 6 C 0.126495 0.001179 0.000325 -0.013983 7 H 0.000035 -0.003509 0.002726 0.000572 8 H 0.025284 -0.004442 0.005488 -0.004979 9 C 0.002521 0.006159 0.080515 0.026488 10 H -0.013365 0.000602 -0.039800 -0.021827 11 H 0.015246 -0.000399 0.019668 -0.034000 12 C 0.014247 0.001560 -0.103266 -0.043238 13 H 0.000807 0.000331 0.037876 0.005581 14 H 0.001077 0.000159 -0.050401 0.023690 15 C 0.057123 -0.029693 -0.000890 0.000671 16 H 0.003630 0.000415 0.000167 -0.000013 17 H 0.047228 -0.008727 -0.000490 0.000876 18 H -0.002213 0.001098 -0.000073 0.000152 19 O 9.152978 0.107387 -0.001236 -0.000030 20 H 0.107387 0.739210 -0.000161 0.000115 21 O -0.001236 -0.000161 8.544150 -0.279862 22 O -0.000030 0.000115 -0.279862 8.680390 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002146 0.003133 0.000127 -0.001066 -0.006010 0.003356 2 C 0.003133 0.002202 -0.000321 -0.001376 -0.010543 0.001514 3 H 0.000127 -0.000321 0.000130 -0.000099 -0.000284 -0.000011 4 H -0.001066 -0.001376 -0.000099 0.000915 0.003394 -0.001024 5 C -0.006010 -0.010543 -0.000284 0.003394 0.010025 -0.014494 6 C 0.003356 0.001514 -0.000011 -0.001024 -0.014494 0.016816 7 H -0.002744 -0.009357 -0.000528 0.000720 0.016289 -0.031609 8 H 0.001796 0.005281 0.000168 -0.000448 -0.004005 0.015146 9 C -0.000860 0.005629 0.000383 0.000143 0.001652 0.005155 10 H -0.000371 -0.002058 -0.000097 0.000066 -0.000045 -0.012072 11 H -0.000127 -0.001145 -0.000001 -0.000034 0.003031 0.000482 12 C -0.000203 -0.001241 0.000160 -0.000145 0.006604 0.007027 13 H -0.000068 -0.000364 -0.000004 -0.000011 0.000064 -0.003416 14 H 0.000066 0.000621 -0.000013 0.000031 -0.002137 -0.001233 15 C 0.000177 0.003721 0.000134 -0.000065 -0.002202 0.006131 16 H -0.000094 0.000131 -0.000023 0.000077 0.002688 0.001256 17 H -0.000076 0.000366 0.000034 0.000001 0.004968 0.002684 18 H 0.000507 0.002351 0.000157 -0.000793 -0.006652 0.001807 19 O 0.000498 0.001587 0.000081 -0.000447 -0.003041 0.002597 20 H -0.000160 -0.000219 -0.000010 0.000092 0.000403 -0.000179 21 O -0.000002 -0.000249 -0.000003 -0.000019 0.001293 -0.000143 22 O 0.000015 0.000253 0.000016 0.000007 -0.000211 0.000025 7 8 9 10 11 12 1 H -0.002744 0.001796 -0.000860 -0.000371 -0.000127 -0.000203 2 C -0.009357 0.005281 0.005629 -0.002058 -0.001145 -0.001241 3 H -0.000528 0.000168 0.000383 -0.000097 -0.000001 0.000160 4 H 0.000720 -0.000448 0.000143 0.000066 -0.000034 -0.000145 5 C 0.016289 -0.004005 0.001652 -0.000045 0.003031 0.006604 6 C -0.031609 0.015146 0.005155 -0.012072 0.000482 0.007027 7 H 0.028557 -0.006379 -0.012325 0.004037 0.004422 0.014386 8 H -0.006379 0.002223 -0.005531 -0.000265 -0.001736 -0.007478 9 C -0.012325 -0.005531 0.091897 -0.036968 -0.006989 -0.013065 10 H 0.004037 -0.000265 -0.036968 0.017175 0.005747 0.022315 11 H 0.004422 -0.001736 -0.006989 0.005747 0.004466 -0.007246 12 C 0.014386 -0.007478 -0.013065 0.022315 -0.007246 -0.052962 13 H 0.001426 -0.001450 -0.007894 0.001392 0.001204 0.013419 14 H -0.005194 0.002734 0.007536 -0.007161 -0.000234 0.010298 15 C -0.001165 -0.000114 -0.003244 -0.000046 -0.000776 0.000182 16 H 0.000660 -0.000285 -0.001828 0.000246 -0.000423 -0.000341 17 H 0.002335 -0.000738 -0.005368 0.001838 -0.000277 -0.000237 18 H -0.001464 0.000347 -0.000045 -0.000500 0.000086 -0.000023 19 O -0.000807 0.000456 -0.000499 -0.001101 0.000122 -0.000239 20 H 0.000325 -0.000498 0.000195 0.000204 0.000027 0.000116 21 O 0.000455 -0.000381 -0.013795 0.022277 -0.001035 -0.019547 22 O -0.000378 0.000250 0.006680 -0.009152 0.001753 0.017591 13 14 15 16 17 18 1 H -0.000068 0.000066 0.000177 -0.000094 -0.000076 0.000507 2 C -0.000364 0.000621 0.003721 0.000131 0.000366 0.002351 3 H -0.000004 -0.000013 0.000134 -0.000023 0.000034 0.000157 4 H -0.000011 0.000031 -0.000065 0.000077 0.000001 -0.000793 5 C 0.000064 -0.002137 -0.002202 0.002688 0.004968 -0.006652 6 C -0.003416 -0.001233 0.006131 0.001256 0.002684 0.001807 7 H 0.001426 -0.005194 -0.001165 0.000660 0.002335 -0.001464 8 H -0.001450 0.002734 -0.000114 -0.000285 -0.000738 0.000347 9 C -0.007894 0.007536 -0.003244 -0.001828 -0.005368 -0.000045 10 H 0.001392 -0.007161 -0.000046 0.000246 0.001838 -0.000500 11 H 0.001204 -0.000234 -0.000776 -0.000423 -0.000277 0.000086 12 C 0.013419 0.010298 0.000182 -0.000341 -0.000237 -0.000023 13 H 0.004236 -0.002591 0.000057 -0.000009 0.000057 0.000000 14 H -0.002591 -0.001830 -0.000100 0.000104 0.000061 -0.000019 15 C 0.000057 -0.000100 -0.000143 -0.000397 -0.001983 -0.000043 16 H -0.000009 0.000104 -0.000397 -0.000296 -0.000367 -0.000832 17 H 0.000057 0.000061 -0.001983 -0.000367 -0.001206 -0.001133 18 H 0.000000 -0.000019 -0.000043 -0.000832 -0.001133 0.005008 19 O -0.000029 -0.000089 -0.000034 -0.000351 -0.000772 0.001321 20 H 0.000056 -0.000012 -0.000132 0.000010 0.000071 -0.000077 21 O -0.003962 0.005403 -0.000080 -0.000054 -0.000202 0.000010 22 O 0.002476 -0.010903 -0.000031 -0.000042 -0.000009 -0.000002 19 20 21 22 1 H 0.000498 -0.000160 -0.000002 0.000015 2 C 0.001587 -0.000219 -0.000249 0.000253 3 H 0.000081 -0.000010 -0.000003 0.000016 4 H -0.000447 0.000092 -0.000019 0.000007 5 C -0.003041 0.000403 0.001293 -0.000211 6 C 0.002597 -0.000179 -0.000143 0.000025 7 H -0.000807 0.000325 0.000455 -0.000378 8 H 0.000456 -0.000498 -0.000381 0.000250 9 C -0.000499 0.000195 -0.013795 0.006680 10 H -0.001101 0.000204 0.022277 -0.009152 11 H 0.000122 0.000027 -0.001035 0.001753 12 C -0.000239 0.000116 -0.019547 0.017591 13 H -0.000029 0.000056 -0.003962 0.002476 14 H -0.000089 -0.000012 0.005403 -0.010903 15 C -0.000034 -0.000132 -0.000080 -0.000031 16 H -0.000351 0.000010 -0.000054 -0.000042 17 H -0.000772 0.000071 -0.000202 -0.000009 18 H 0.001321 -0.000077 0.000010 -0.000002 19 O 0.000949 -0.000251 0.000045 0.000027 20 H -0.000251 0.000043 -0.000018 0.000005 21 O 0.000045 -0.000018 0.455624 -0.155260 22 O 0.000027 0.000005 -0.155260 0.848626 Mulliken charges and spin densities: 1 2 1 H 0.262857 0.000040 2 C -1.578743 -0.000085 3 H 0.275360 -0.000004 4 H 0.251960 -0.000082 5 C 2.351163 0.000789 6 C -0.760521 -0.000187 7 H 0.299729 0.001662 8 H 0.384244 -0.000906 9 C -0.353569 0.010860 10 H 0.290913 0.005460 11 H 0.218277 0.001316 12 C -0.313465 -0.010628 13 H 0.232906 0.004588 14 H 0.308840 -0.004662 15 C -1.339847 -0.000154 16 H 0.316788 -0.000170 17 H 0.274626 0.000048 18 H 0.200704 0.000010 19 O -0.886218 0.000024 20 H 0.119344 -0.000010 21 O -0.210997 0.290356 22 O -0.344350 0.701735 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.788566 -0.000131 5 C 2.351163 0.000789 6 C -0.076549 0.000569 9 C 0.155621 0.017636 12 C 0.228281 -0.010702 15 C -0.547729 -0.000266 19 O -0.766875 0.000014 21 O -0.210997 0.290356 22 O -0.344350 0.701735 Electronic spatial extent (au): = 1856.3541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7299 Y= -2.4760 Z= -1.3939 Tot= 3.9403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8412 YY= -53.2070 ZZ= -57.3152 XY= -2.3283 XZ= 1.1179 YZ= -1.8913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3867 YY= 6.2474 ZZ= 2.1393 XY= -2.3283 XZ= 1.1179 YZ= -1.8913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.7336 YYY= -4.4869 ZZZ= 1.0859 XYY= 1.3214 XXY= -17.5505 XXZ= -4.4591 XZZ= 9.2138 YZZ= -3.8971 YYZ= 6.8493 XYZ= 6.8370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1994.5922 YYYY= -296.5948 ZZZZ= -213.2356 XXXY= -36.7730 XXXZ= -19.0008 YYYX= 9.0947 YYYZ= -8.5186 ZZZX= -4.1430 ZZZY= -11.6538 XXYY= -346.9816 XXZZ= -345.3862 YYZZ= -82.2503 XXYZ= -6.0656 YYXZ= -10.8923 ZZXY= 9.7798 N-N= 4.807694820721D+02 E-N=-2.041584522411D+03 KE= 4.593183846955D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01369 -0.00489 -0.00457 2 C(13) 0.00006 0.07015 0.02503 0.02340 3 H(1) 0.00000 0.00353 0.00126 0.00118 4 H(1) 0.00002 0.09780 0.03490 0.03262 5 C(13) 0.00036 0.39948 0.14254 0.13325 6 C(13) -0.00084 -0.94967 -0.33886 -0.31677 7 H(1) 0.00004 0.15746 0.05619 0.05252 8 H(1) 0.00013 0.56315 0.20094 0.18785 9 C(13) 0.00630 7.07716 2.52531 2.36069 10 H(1) -0.00021 -0.91919 -0.32799 -0.30661 11 H(1) -0.00015 -0.68017 -0.24270 -0.22688 12 C(13) -0.01110 -12.47779 -4.45239 -4.16214 13 H(1) 0.00035 1.55791 0.55590 0.51966 14 H(1) 0.00317 14.16686 5.05509 4.72555 15 C(13) 0.00005 0.05436 0.01940 0.01813 16 H(1) 0.00000 -0.00410 -0.00146 -0.00137 17 H(1) 0.00001 0.02544 0.00908 0.00848 18 H(1) 0.00000 -0.01299 -0.00464 -0.00433 19 O(17) -0.00001 0.00660 0.00236 0.00220 20 H(1) 0.00000 0.00149 0.00053 0.00050 21 O(17) 0.04071 -24.67661 -8.80523 -8.23123 22 O(17) 0.03958 -23.99350 -8.56148 -8.00337 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000811 -0.000321 -0.000490 2 Atom 0.001154 -0.000545 -0.000609 3 Atom 0.000858 -0.000493 -0.000365 4 Atom 0.000742 -0.000362 -0.000380 5 Atom 0.002654 -0.001341 -0.001314 6 Atom 0.003923 -0.002112 -0.001810 7 Atom 0.002552 -0.001647 -0.000905 8 Atom 0.002160 -0.000511 -0.001648 9 Atom 0.017800 0.000096 -0.017896 10 Atom 0.006626 -0.005254 -0.001372 11 Atom 0.013250 -0.005097 -0.008153 12 Atom 0.011137 -0.000800 -0.010337 13 Atom 0.001014 0.006677 -0.007691 14 Atom 0.000803 -0.000511 -0.000292 15 Atom 0.001821 -0.000843 -0.000979 16 Atom 0.001525 -0.000735 -0.000790 17 Atom 0.002156 -0.000797 -0.001359 18 Atom 0.001029 -0.000450 -0.000578 19 Atom 0.001469 -0.000776 -0.000692 20 Atom 0.001149 -0.000593 -0.000557 21 Atom -0.013720 -0.051268 0.064988 22 Atom -0.023760 -0.081677 0.105437 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000436 0.000127 0.000040 2 Atom 0.000389 0.000257 0.000061 3 Atom 0.000188 0.000409 0.000055 4 Atom 0.000089 0.000045 0.000015 5 Atom 0.000062 -0.000325 0.000050 6 Atom 0.001650 0.001578 0.000289 7 Atom 0.001027 0.001796 0.000469 8 Atom 0.002067 0.000364 0.000259 9 Atom -0.016607 0.000544 -0.000875 10 Atom 0.000513 -0.005638 0.000110 11 Atom -0.002553 0.001119 -0.001581 12 Atom 0.011387 0.007219 0.001884 13 Atom 0.011699 -0.000234 0.001003 14 Atom 0.009790 0.010454 0.007786 15 Atom -0.000599 0.000169 -0.000021 16 Atom -0.000659 0.000619 -0.000199 17 Atom -0.001260 -0.000345 0.000129 18 Atom -0.000399 -0.000029 0.000008 19 Atom 0.000268 -0.000613 -0.000081 20 Atom 0.000502 -0.000555 -0.000165 21 Atom -0.763812 -0.817874 0.863091 22 Atom -1.465470 -1.526229 1.529111 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.268 -0.096 -0.089 -0.1169 0.0639 0.9911 1 H(1) Bbb -0.0005 -0.250 -0.089 -0.083 -0.3120 0.9450 -0.0977 Bcc 0.0010 0.518 0.185 0.173 0.9429 0.3207 0.0905 Baa -0.0006 -0.087 -0.031 -0.029 -0.0703 -0.3019 0.9507 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2429 0.9296 0.2772 Bcc 0.0013 0.171 0.061 0.057 0.9675 0.2114 0.1387 Baa -0.0005 -0.277 -0.099 -0.092 -0.1437 0.9892 0.0301 3 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.2805 -0.0699 0.9573 Bcc 0.0010 0.538 0.192 0.179 0.9490 0.1291 0.2875 Baa -0.0004 -0.207 -0.074 -0.069 0.0059 -0.5133 0.8582 4 H(1) Bbb -0.0004 -0.193 -0.069 -0.065 -0.0899 0.8545 0.5117 Bcc 0.0008 0.401 0.143 0.134 0.9959 0.0802 0.0411 Baa -0.0014 -0.187 -0.067 -0.062 -0.0670 0.7113 -0.6997 5 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.0476 0.7028 0.7098 Bcc 0.0027 0.360 0.128 0.120 0.9966 0.0143 -0.0810 Baa -0.0026 -0.344 -0.123 -0.115 -0.2994 0.9133 0.2762 6 C(13) Bbb -0.0022 -0.291 -0.104 -0.097 -0.1514 -0.3313 0.9313 Bcc 0.0047 0.635 0.227 0.212 0.9420 0.2370 0.2375 Baa -0.0019 -1.011 -0.361 -0.337 -0.1440 0.9696 -0.1980 7 H(1) Bbb -0.0017 -0.889 -0.317 -0.296 -0.4141 0.1227 0.9019 Bcc 0.0036 1.900 0.678 0.634 0.8988 0.2119 0.3838 Baa -0.0017 -0.919 -0.328 -0.306 0.1895 -0.5042 0.8426 8 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.4468 0.7198 0.5312 Bcc 0.0033 1.774 0.633 0.592 0.8743 0.4771 0.0889 Baa -0.0179 -2.408 -0.859 -0.803 0.0128 0.0602 0.9981 9 C(13) Bbb -0.0098 -1.321 -0.471 -0.441 0.5149 0.8552 -0.0581 Bcc 0.0278 3.728 1.330 1.244 0.8571 -0.5147 0.0201 Baa -0.0054 -2.864 -1.022 -0.955 -0.1580 0.9554 -0.2493 10 H(1) Bbb -0.0042 -2.232 -0.796 -0.744 0.4311 0.2939 0.8531 Bcc 0.0096 5.096 1.818 1.700 0.8884 0.0274 -0.4583 Baa -0.0088 -4.708 -1.680 -1.570 -0.0016 0.3896 0.9210 11 H(1) Bbb -0.0049 -2.591 -0.924 -0.864 0.1522 0.9104 -0.3848 Bcc 0.0137 7.298 2.604 2.434 0.9884 -0.1395 0.0608 Baa -0.0129 -1.726 -0.616 -0.576 -0.3714 0.2092 0.9046 12 C(13) Bbb -0.0069 -0.922 -0.329 -0.308 -0.3927 0.8475 -0.3572 Bcc 0.0197 2.648 0.945 0.883 0.8414 0.4879 0.2326 Baa -0.0088 -4.689 -1.673 -1.564 0.6209 -0.5084 0.5966 13 H(1) Bbb -0.0071 -3.794 -1.354 -1.265 -0.4829 0.3514 0.8020 Bcc 0.0159 8.483 3.027 2.830 0.6174 0.7862 0.0273 Baa -0.0106 -5.672 -2.024 -1.892 0.7775 -0.3503 -0.5224 14 H(1) Bbb -0.0082 -4.352 -1.553 -1.452 -0.0865 0.7631 -0.6405 Bcc 0.0188 10.024 3.577 3.344 0.6229 0.5432 0.5630 Baa -0.0010 -0.134 -0.048 -0.045 -0.1539 -0.4802 0.8635 15 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 0.1529 0.8519 0.5010 Bcc 0.0020 0.263 0.094 0.088 0.9762 -0.2091 0.0577 Baa -0.0010 -0.515 -0.184 -0.172 -0.0701 0.5293 0.8455 16 H(1) Bbb -0.0009 -0.478 -0.171 -0.160 0.3423 0.8089 -0.4780 Bcc 0.0019 0.994 0.355 0.331 0.9370 -0.2559 0.2379 Baa -0.0014 -0.743 -0.265 -0.248 0.0806 -0.0459 0.9957 17 H(1) Bbb -0.0013 -0.673 -0.240 -0.225 0.3473 0.9376 0.0151 Bcc 0.0027 1.416 0.505 0.472 0.9343 -0.3446 -0.0915 Baa -0.0006 -0.309 -0.110 -0.103 0.0071 -0.0437 0.9990 18 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.2454 0.9686 0.0407 Bcc 0.0011 0.603 0.215 0.201 0.9694 -0.2449 -0.0176 Baa -0.0009 0.062 0.022 0.021 0.2269 0.2080 0.9514 19 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.1614 0.9715 -0.1739 Bcc 0.0017 -0.120 -0.043 -0.040 0.9605 0.1141 -0.2540 Baa -0.0007 -0.395 -0.141 -0.132 -0.0183 0.7717 0.6358 20 H(1) Bbb -0.0007 -0.379 -0.135 -0.126 0.3729 -0.5847 0.7205 Bcc 0.0015 0.774 0.276 0.258 0.9277 0.2502 -0.2770 Baa -0.8582 62.098 22.158 20.714 -0.0050 0.7282 -0.6853 21 O(17) Bbb -0.7744 56.035 19.995 18.691 0.8270 0.3883 0.4065 Bcc 1.6326 -118.133 -42.153 -39.405 -0.5622 0.5647 0.6042 Baa -1.5296 110.682 39.494 36.920 0.3876 0.8255 -0.4102 22 O(17) Bbb -1.4868 107.581 38.387 35.885 0.7235 0.0033 0.6903 Bcc 3.0164 -218.263 -77.882 -72.805 -0.5712 0.5644 0.5960 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M033\\0,2\H,-2.9733817 008,-1.6976386167,-0.5481871299\C,-2.9829017659,-0.6162787372,-0.70588 29367\H,-2.9378826858,-0.4359031185,-1.780316033\H,-3.9245139489,-0.22 07695673,-0.3265090466\C,-1.809851851,0.0467176582,0.0110419693\C,-0.4 925120683,-0.5798275243,-0.4742907682\H,-0.442172725,-0.4929244072,-1. 563111037\H,-0.5369966339,-1.6527014036,-0.2542780829\C,0.7633461395,0 .0161161355,0.1498663328\H,0.6535118473,0.0563837661,1.234159793\H,0.9 212748057,1.0343759605,-0.2057545176\C,1.985411604,-0.8024431857,-0.20 69108141\H,1.940487347,-1.80588261,0.2162609864\H,2.1365327331,-0.8654 494959,-1.2848014488\C,-1.8366007935,1.5524347971,-0.2069138412\H,-1.6 512487486,1.7922054473,-1.254176904\H,-1.0814730046,2.0448064749,0.403 1743274\H,-2.8099387892,1.951476285,0.0756480164\O,-1.9430842201,-0.13 49148741,1.4210995122\H,-2.0749736008,-1.0671844261,1.5999847477\O,3.1 861481408,-0.2357672397,0.3642399365\O,3.5635669191,0.8319576818,-0.27 7451062\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0458061\S2=0.75459 5\S2-1=0.\S2A=0.750014\RMSD=7.799e-09\RMSF=1.019e-05\Dipole=-1.0727239 ,-0.9824041,-0.5360984\Quadrupole=-6.221174,4.6075514,1.6136226,-1.756 6855,0.8724369,-1.4286342\PG=C01 [X(C6H13O3)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 4 days 6 hours 36 minutes 48.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 17:35:10 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r033-avtz.chk" ---- M033 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.9733817008,-1.6976386167,-0.5481871299 C,0,-2.9829017659,-0.6162787372,-0.7058829367 H,0,-2.9378826858,-0.4359031185,-1.780316033 H,0,-3.9245139489,-0.2207695673,-0.3265090466 C,0,-1.809851851,0.0467176582,0.0110419693 C,0,-0.4925120683,-0.5798275243,-0.4742907682 H,0,-0.442172725,-0.4929244072,-1.563111037 H,0,-0.5369966339,-1.6527014036,-0.2542780829 C,0,0.7633461395,0.0161161355,0.1498663328 H,0,0.6535118473,0.0563837661,1.234159793 H,0,0.9212748057,1.0343759605,-0.2057545176 C,0,1.985411604,-0.8024431857,-0.2069108141 H,0,1.940487347,-1.80588261,0.2162609864 H,0,2.1365327331,-0.8654494959,-1.2848014488 C,0,-1.8366007935,1.5524347971,-0.2069138412 H,0,-1.6512487486,1.7922054473,-1.254176904 H,0,-1.0814730046,2.0448064749,0.4031743274 H,0,-2.8099387892,1.951476285,0.0756480164 O,0,-1.9430842201,-0.1349148741,1.4210995122 H,0,-2.0749736008,-1.0671844261,1.5999847477 O,0,3.1861481408,-0.2357672397,0.3642399365 O,0,3.5635669191,0.8319576818,-0.277451062 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5263 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5374 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5216 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4279 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5238 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5135 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4454 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9584 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3016 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7889 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4509 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8145 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5871 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0541 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0592 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4661 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.4288 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6863 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9084 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8677 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.4068 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.7485 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5036 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.6781 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2324 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8071 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.514 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.7968 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.555 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.9399 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.7253 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6121 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.1386 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9071 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.1 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.4432 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.655 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.9908 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.3486 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.6236 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.801 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9416 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7215 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6954 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9869 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7165 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5726 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.7206 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.6407 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.8959 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.0523 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.5865 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.3313 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.6719 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.6893 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.0555 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 55.5591 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -59.0594 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 178.9103 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -67.2041 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.1774 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.1471 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 176.0651 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.4466 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -60.5837 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.6264 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.7214 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.4315 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.5881 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -65.0641 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.646 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.9803 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.328 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.9618 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 52.0239 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.3488 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 170.9136 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 49.3794 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -69.3423 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 170.6917 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.162 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 53.4403 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -66.5257 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -71.5516 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 169.7267 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 49.7607 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -64.8444 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 58.8372 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 179.1851 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 56.5764 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -179.742 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -59.3941 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 173.7595 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -62.5589 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 57.789 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -74.7465 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 164.5253 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 48.3579 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.973382 -1.697639 -0.548187 2 6 0 -2.982902 -0.616279 -0.705883 3 1 0 -2.937883 -0.435903 -1.780316 4 1 0 -3.924514 -0.220770 -0.326509 5 6 0 -1.809852 0.046718 0.011042 6 6 0 -0.492512 -0.579828 -0.474291 7 1 0 -0.442173 -0.492924 -1.563111 8 1 0 -0.536997 -1.652701 -0.254278 9 6 0 0.763346 0.016116 0.149866 10 1 0 0.653512 0.056384 1.234160 11 1 0 0.921275 1.034376 -0.205755 12 6 0 1.985412 -0.802443 -0.206911 13 1 0 1.940487 -1.805883 0.216261 14 1 0 2.136533 -0.865449 -1.284801 15 6 0 -1.836601 1.552435 -0.206914 16 1 0 -1.651249 1.792205 -1.254177 17 1 0 -1.081473 2.044806 0.403174 18 1 0 -2.809939 1.951476 0.075648 19 8 0 -1.943084 -0.134915 1.421100 20 1 0 -2.074974 -1.067184 1.599985 21 8 0 3.186148 -0.235767 0.364240 22 8 0 3.563567 0.831958 -0.277451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092839 0.000000 3 H 1.763910 1.090398 0.000000 4 H 1.770575 1.089489 1.770107 0.000000 5 C 2.170096 1.526300 2.171253 2.158075 0.000000 6 C 2.722072 2.501401 2.776014 3.453896 1.537365 7 H 2.981346 2.684280 2.505793 3.705395 2.154000 8 H 2.454460 2.694545 3.094131 3.678440 2.139762 9 C 4.169816 3.894432 4.198693 4.717953 2.577122 10 H 4.405418 4.176092 4.714608 4.844669 2.750322 11 H 4.769645 4.268183 4.419735 5.007159 2.912305 12 C 5.050493 4.996776 5.181581 5.939686 3.895202 13 H 4.974154 5.148327 5.446252 6.099625 4.187993 14 H 5.229375 5.158085 5.116614 6.170107 4.252671 15 C 3.460017 2.503257 2.764399 2.741886 1.521645 16 H 3.798088 2.806194 2.626160 3.174960 2.161634 17 H 4.300035 3.453522 3.790489 3.707850 2.162559 18 H 3.705661 2.689623 3.026640 2.474401 2.152313 19 O 2.716930 2.415986 3.365899 2.643401 1.427937 20 H 2.412313 2.518864 3.545358 2.801535 1.958522 21 O 6.396046 6.272729 6.491758 7.144150 5.016429 22 O 7.014546 6.718422 6.792269 7.561878 5.438149 6 7 8 9 10 6 C 0.000000 7 H 1.093442 0.000000 8 H 1.096103 1.751319 0.000000 9 C 1.523778 2.155618 2.153875 0.000000 10 H 2.153355 3.054012 2.560025 1.090586 0.000000 11 H 2.162535 2.456431 3.057662 1.090074 1.761113 12 C 2.502230 2.797900 2.662278 1.513530 2.142014 13 H 2.810615 3.250707 2.526420 2.170196 2.482027 14 H 2.765933 2.620296 2.971448 2.172803 3.065011 15 C 2.534681 2.822622 3.458918 3.040936 3.242765 16 H 2.752714 2.603675 3.756160 3.310000 3.810094 17 H 2.829403 3.273387 3.794768 2.753744 2.766683 18 H 3.475687 3.777161 4.273782 4.064418 4.114488 19 O 2.427882 3.359527 2.662264 2.993929 2.610336 20 H 2.654114 3.605688 2.479212 3.366369 2.973359 21 O 3.788674 4.116494 4.031386 2.445275 2.693763 22 O 4.299263 4.410690 4.794652 2.947785 3.369704 11 12 13 14 15 11 H 0.000000 12 C 2.122803 0.000000 13 H 3.046959 1.089946 0.000000 14 H 2.500106 1.090255 1.782144 0.000000 15 C 2.806112 4.489235 5.071860 4.774285 0.000000 16 H 2.879474 4.588493 5.292352 4.627241 1.090232 17 H 2.324384 4.229044 4.898468 4.655579 1.088511 18 H 3.852560 5.537084 6.058388 5.852647 1.089248 19 O 3.495490 4.304543 4.396123 4.949632 2.347108 20 H 4.081024 4.452155 4.310950 5.108764 3.191255 21 O 2.658535 1.445373 2.009684 2.053663 5.362079 22 O 2.651004 2.273063 3.136294 2.435646 5.448474 16 17 18 19 20 16 H 0.000000 17 H 1.770668 0.000000 18 H 1.770978 1.761697 0.000000 19 O 3.309995 2.555334 2.629583 0.000000 20 H 4.062252 3.479064 3.460649 0.958395 0.000000 21 O 5.489295 4.838918 6.389083 5.237953 5.467881 22 O 5.391695 4.848778 6.480708 5.843212 6.238962 21 22 21 O 0.000000 22 O 1.301633 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.968875 -1.684394 -0.569314 2 6 0 -2.974986 -0.601530 -0.716511 3 1 0 -2.926648 -0.410849 -1.789018 4 1 0 -3.916491 -0.207096 -0.335755 5 6 0 -1.801989 0.051187 0.009871 6 6 0 -0.485121 -0.574293 -0.478109 7 1 0 -0.431684 -0.476954 -1.565898 8 1 0 -0.533154 -1.649125 -0.268656 9 6 0 0.770741 0.012045 0.155073 10 1 0 0.658175 0.042081 1.239418 11 1 0 0.932422 1.033267 -0.190218 12 6 0 1.991467 -0.806422 -0.206473 13 1 0 1.942653 -1.813796 0.206802 14 1 0 2.145240 -0.859373 -1.284530 15 6 0 -1.823995 1.559020 -0.193500 16 1 0 -1.635233 1.808437 -1.237897 17 1 0 -1.069110 2.043327 0.423306 18 1 0 -2.796962 1.958016 0.090401 19 8 0 -1.939423 -0.143766 1.417745 20 1 0 -2.074363 -1.077358 1.587213 21 8 0 3.192266 -0.248681 0.373277 22 8 0 3.574323 0.824170 -0.257018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6001849 0.6417433 0.6243153 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.7838880254 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.7694820721 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r033-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 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045806135 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13320892D+03 **** Warning!!: The largest beta MO coefficient is 0.13592300D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.74D+01 1.34D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.50D+00 3.59D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.04D-01 9.53D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.43D-03 8.54D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.83D-05 8.91D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.68D-07 8.57D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.94D-09 8.13D-06. 34 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.09D-11 8.46D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.80D-13 6.45D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.47D-14 9.59D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.26D-15 4.79D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.18D-15 6.00D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 4.90D-15 6.42D-09. 2 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 3.20D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 69 vectors. Isotropic polarizability for W= 0.000000 89.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37247 -19.31969 -19.25683 -10.35412 -10.35120 Alpha occ. eigenvalues -- -10.29646 -10.29398 -10.28337 -10.27642 -1.30661 Alpha occ. eigenvalues -- -1.13537 -0.98741 -0.91704 -0.86796 -0.80071 Alpha occ. eigenvalues -- -0.78094 -0.71348 -0.67453 -0.61783 -0.61075 Alpha occ. eigenvalues -- -0.59529 -0.57799 -0.56475 -0.54875 -0.53238 Alpha occ. eigenvalues -- -0.50333 -0.48697 -0.47701 -0.46677 -0.45729 Alpha occ. eigenvalues -- -0.45502 -0.44020 -0.42687 -0.40816 -0.37306 Alpha occ. eigenvalues -- -0.36584 -0.35791 Alpha virt. eigenvalues -- 0.02346 0.03435 0.03664 0.04001 0.05164 Alpha virt. eigenvalues -- 0.05481 0.05593 0.05871 0.06102 0.07602 Alpha virt. eigenvalues -- 0.07926 0.08180 0.09005 0.09892 0.10695 Alpha virt. eigenvalues -- 0.10863 0.11141 0.11875 0.12190 0.12363 Alpha virt. eigenvalues -- 0.12551 0.13339 0.13669 0.14168 0.14281 Alpha virt. eigenvalues -- 0.14630 0.14943 0.15295 0.15851 0.16308 Alpha virt. eigenvalues -- 0.16969 0.17311 0.18109 0.18704 0.18852 Alpha virt. eigenvalues -- 0.20187 0.20507 0.20799 0.21428 0.21867 Alpha virt. eigenvalues -- 0.21996 0.22661 0.23073 0.23127 0.23724 Alpha virt. eigenvalues -- 0.24505 0.24729 0.25031 0.25499 0.25906 Alpha virt. eigenvalues -- 0.26079 0.26400 0.27761 0.28215 0.28701 Alpha virt. eigenvalues -- 0.28886 0.29304 0.29806 0.30708 0.30794 Alpha virt. eigenvalues -- 0.31221 0.31634 0.31879 0.32323 0.33419 Alpha virt. eigenvalues -- 0.33826 0.34141 0.34188 0.34831 0.35355 Alpha virt. eigenvalues -- 0.36009 0.36297 0.36769 0.37163 0.37363 Alpha virt. eigenvalues -- 0.37629 0.38369 0.38461 0.38989 0.39083 Alpha virt. eigenvalues -- 0.39680 0.40485 0.41194 0.41327 0.41545 Alpha virt. eigenvalues -- 0.41783 0.42635 0.42915 0.42980 0.44043 Alpha virt. eigenvalues -- 0.44503 0.44529 0.45075 0.45938 0.46108 Alpha virt. eigenvalues -- 0.46522 0.46874 0.47229 0.47847 0.48527 Alpha virt. eigenvalues -- 0.49159 0.49387 0.50101 0.51015 0.51366 Alpha virt. eigenvalues -- 0.52089 0.52303 0.52669 0.53014 0.53425 Alpha virt. eigenvalues -- 0.53863 0.54353 0.55078 0.55290 0.56142 Alpha virt. eigenvalues -- 0.56304 0.56602 0.57212 0.57839 0.58405 Alpha virt. eigenvalues -- 0.59674 0.59832 0.60482 0.60631 0.61621 Alpha virt. eigenvalues -- 0.61854 0.62515 0.62884 0.63866 0.64186 Alpha virt. eigenvalues -- 0.64914 0.65326 0.66519 0.66910 0.68770 Alpha virt. eigenvalues -- 0.69176 0.69270 0.70342 0.70694 0.71439 Alpha virt. eigenvalues -- 0.72373 0.73156 0.73669 0.74060 0.75172 Alpha virt. eigenvalues -- 0.75519 0.75952 0.76267 0.77272 0.77813 Alpha virt. eigenvalues -- 0.78231 0.78530 0.79346 0.79922 0.80504 Alpha virt. eigenvalues -- 0.81325 0.81852 0.82002 0.82804 0.83378 Alpha virt. eigenvalues -- 0.83994 0.84468 0.84604 0.85560 0.86529 Alpha virt. eigenvalues -- 0.86866 0.87174 0.87692 0.88195 0.88668 Alpha virt. eigenvalues -- 0.89658 0.89911 0.90849 0.91256 0.91432 Alpha virt. eigenvalues -- 0.92113 0.93212 0.93591 0.94138 0.94291 Alpha virt. eigenvalues -- 0.95760 0.96217 0.96805 0.96968 0.97654 Alpha virt. eigenvalues -- 0.98009 0.99274 0.99492 0.99534 1.00734 Alpha virt. eigenvalues -- 1.01160 1.01833 1.01995 1.03369 1.03601 Alpha virt. eigenvalues -- 1.04702 1.05058 1.05593 1.06112 1.06277 Alpha virt. eigenvalues -- 1.07243 1.07741 1.08152 1.09417 1.09781 Alpha virt. eigenvalues -- 1.10214 1.10717 1.10953 1.12054 1.12519 Alpha virt. eigenvalues -- 1.13135 1.13535 1.14300 1.15611 1.16339 Alpha virt. eigenvalues -- 1.17227 1.17547 1.18688 1.19220 1.19619 Alpha virt. eigenvalues -- 1.19916 1.20770 1.21350 1.22046 1.22269 Alpha virt. eigenvalues -- 1.23122 1.23661 1.24408 1.25266 1.26569 Alpha virt. eigenvalues -- 1.27239 1.28269 1.28932 1.29462 1.29905 Alpha virt. eigenvalues -- 1.31225 1.31972 1.32633 1.33000 1.34258 Alpha virt. eigenvalues -- 1.35138 1.36792 1.36958 1.38176 1.39094 Alpha virt. eigenvalues -- 1.39256 1.40132 1.40816 1.41160 1.41738 Alpha virt. eigenvalues -- 1.42191 1.42980 1.43728 1.44385 1.45480 Alpha virt. eigenvalues -- 1.46676 1.47661 1.48400 1.49019 1.49464 Alpha virt. eigenvalues -- 1.50265 1.50711 1.52142 1.53018 1.54334 Alpha virt. eigenvalues -- 1.54427 1.54779 1.55178 1.55596 1.55989 Alpha virt. eigenvalues -- 1.57229 1.58068 1.58922 1.59542 1.59914 Alpha virt. eigenvalues -- 1.60060 1.60683 1.61185 1.62331 1.62723 Alpha virt. eigenvalues -- 1.63193 1.64087 1.64391 1.65385 1.65846 Alpha virt. eigenvalues -- 1.65911 1.66707 1.67551 1.67837 1.68368 Alpha virt. eigenvalues -- 1.68430 1.69834 1.70498 1.71515 1.72679 Alpha virt. eigenvalues -- 1.73032 1.73396 1.75047 1.75180 1.75946 Alpha virt. eigenvalues -- 1.76914 1.77270 1.77734 1.78582 1.79285 Alpha virt. eigenvalues -- 1.79781 1.81786 1.82495 1.83083 1.83864 Alpha virt. eigenvalues -- 1.84376 1.86331 1.86725 1.87285 1.87651 Alpha virt. eigenvalues -- 1.88612 1.89854 1.90347 1.90802 1.91115 Alpha virt. eigenvalues -- 1.93040 1.93589 1.94345 1.95148 1.95650 Alpha virt. eigenvalues -- 1.95803 1.98231 1.99409 2.00019 2.00673 Alpha virt. eigenvalues -- 2.01315 2.02083 2.03642 2.04416 2.05539 Alpha virt. eigenvalues -- 2.05856 2.07083 2.07482 2.08883 2.09051 Alpha virt. eigenvalues -- 2.09377 2.10515 2.11578 2.12356 2.14206 Alpha virt. eigenvalues -- 2.15433 2.15680 2.16534 2.17184 2.18298 Alpha virt. eigenvalues -- 2.19276 2.19991 2.21159 2.21549 2.22684 Alpha virt. eigenvalues -- 2.23208 2.24747 2.25214 2.25687 2.26314 Alpha virt. eigenvalues -- 2.27634 2.29603 2.30783 2.32220 2.33644 Alpha virt. eigenvalues -- 2.34110 2.36440 2.36690 2.37894 2.38897 Alpha virt. eigenvalues -- 2.41065 2.41665 2.42495 2.43762 2.44804 Alpha virt. eigenvalues -- 2.46875 2.47769 2.48643 2.50068 2.51338 Alpha virt. eigenvalues -- 2.52413 2.56959 2.58159 2.59840 2.61145 Alpha virt. eigenvalues -- 2.61623 2.65094 2.66574 2.68927 2.70264 Alpha virt. eigenvalues -- 2.71436 2.73219 2.73709 2.74416 2.78617 Alpha virt. eigenvalues -- 2.80504 2.81937 2.82259 2.86092 2.87669 Alpha virt. eigenvalues -- 2.89090 2.93281 2.94200 2.95162 2.95695 Alpha virt. eigenvalues -- 2.98877 3.01611 3.02525 3.04131 3.07712 Alpha virt. eigenvalues -- 3.09358 3.09859 3.10863 3.14936 3.16843 Alpha virt. eigenvalues -- 3.19723 3.23517 3.24791 3.25916 3.28679 Alpha virt. eigenvalues -- 3.30658 3.31175 3.32407 3.33658 3.34152 Alpha virt. eigenvalues -- 3.35785 3.36806 3.38951 3.39752 3.41735 Alpha virt. eigenvalues -- 3.43045 3.43840 3.44835 3.45649 3.48042 Alpha virt. eigenvalues -- 3.48512 3.50977 3.51374 3.52281 3.53484 Alpha virt. eigenvalues -- 3.54704 3.54945 3.56370 3.57116 3.57782 Alpha virt. eigenvalues -- 3.58746 3.60623 3.62029 3.62480 3.63945 Alpha virt. eigenvalues -- 3.64718 3.65286 3.66280 3.67127 3.68913 Alpha virt. eigenvalues -- 3.69796 3.71521 3.72388 3.73475 3.74337 Alpha virt. eigenvalues -- 3.74844 3.75447 3.76317 3.76486 3.78350 Alpha virt. eigenvalues -- 3.78706 3.80179 3.81852 3.82756 3.84406 Alpha virt. eigenvalues -- 3.85251 3.86023 3.88774 3.89590 3.90005 Alpha virt. eigenvalues -- 3.91190 3.91978 3.93957 3.95273 3.96261 Alpha virt. eigenvalues -- 3.97571 3.97861 3.99327 4.00813 4.02536 Alpha virt. eigenvalues -- 4.03662 4.04308 4.05555 4.06116 4.08367 Alpha virt. eigenvalues -- 4.09546 4.10848 4.11530 4.12027 4.13588 Alpha virt. eigenvalues -- 4.14782 4.15081 4.17386 4.18102 4.19985 Alpha virt. eigenvalues -- 4.21318 4.23065 4.23344 4.26514 4.27298 Alpha virt. eigenvalues -- 4.27898 4.30181 4.31776 4.32417 4.33459 Alpha virt. eigenvalues -- 4.35752 4.36664 4.38168 4.38855 4.39825 Alpha virt. eigenvalues -- 4.41108 4.42783 4.43624 4.44908 4.46709 Alpha virt. eigenvalues -- 4.48869 4.50360 4.52467 4.53209 4.53724 Alpha virt. eigenvalues -- 4.55041 4.55952 4.56896 4.57108 4.59828 Alpha virt. eigenvalues -- 4.61116 4.62141 4.63553 4.64686 4.65944 Alpha virt. eigenvalues -- 4.67274 4.67766 4.69384 4.70567 4.72529 Alpha virt. eigenvalues -- 4.73735 4.75551 4.77488 4.78475 4.80864 Alpha virt. eigenvalues -- 4.81367 4.84448 4.85640 4.87740 4.88688 Alpha virt. eigenvalues -- 4.89156 4.90500 4.91522 4.93595 4.95856 Alpha virt. eigenvalues -- 4.97023 4.98519 4.99476 5.02139 5.02620 Alpha virt. eigenvalues -- 5.04377 5.05244 5.06618 5.08002 5.09840 Alpha virt. eigenvalues -- 5.10329 5.10963 5.12381 5.14512 5.16721 Alpha virt. eigenvalues -- 5.16932 5.18705 5.20561 5.20908 5.22265 Alpha virt. eigenvalues -- 5.24660 5.26395 5.26642 5.29243 5.30205 Alpha virt. eigenvalues -- 5.32059 5.33968 5.34199 5.36796 5.37888 Alpha virt. eigenvalues -- 5.38827 5.40679 5.42453 5.45977 5.47225 Alpha virt. eigenvalues -- 5.48617 5.50187 5.50898 5.51829 5.55207 Alpha virt. eigenvalues -- 5.57213 5.59992 5.61406 5.62982 5.63391 Alpha virt. eigenvalues -- 5.67796 5.68869 5.70267 5.75605 5.77119 Alpha virt. eigenvalues -- 5.82252 5.85449 5.86018 5.89120 5.89675 Alpha virt. eigenvalues -- 5.91243 5.91926 5.93654 5.95636 5.98257 Alpha virt. eigenvalues -- 6.00509 6.02055 6.05462 6.05959 6.09157 Alpha virt. eigenvalues -- 6.12744 6.15093 6.18022 6.20262 6.21099 Alpha virt. eigenvalues -- 6.25295 6.35263 6.39511 6.42760 6.44647 Alpha virt. eigenvalues -- 6.48162 6.50070 6.57318 6.58436 6.59678 Alpha virt. eigenvalues -- 6.60740 6.63689 6.63949 6.68086 6.68899 Alpha virt. eigenvalues -- 6.70807 6.72893 6.75057 6.78099 6.79205 Alpha virt. eigenvalues -- 6.83129 6.88006 6.91515 6.94988 7.05582 Alpha virt. eigenvalues -- 7.06216 7.09987 7.17246 7.18796 7.22942 Alpha virt. eigenvalues -- 7.24182 7.25534 7.33249 7.38141 7.43504 Alpha virt. eigenvalues -- 7.54949 7.67295 7.76071 7.91815 7.95866 Alpha virt. eigenvalues -- 8.24863 8.32610 13.23536 14.75043 16.78529 Alpha virt. eigenvalues -- 17.32813 17.74976 17.80788 18.09714 18.50133 Alpha virt. eigenvalues -- 19.36445 Beta occ. eigenvalues -- -19.36358 -19.30289 -19.25683 -10.35411 -10.35154 Beta occ. eigenvalues -- -10.29647 -10.29368 -10.28337 -10.27642 -1.27831 Beta occ. eigenvalues -- -1.13536 -0.95926 -0.91296 -0.86201 -0.80070 Beta occ. eigenvalues -- -0.77391 -0.70790 -0.67419 -0.60750 -0.60133 Beta occ. eigenvalues -- -0.57617 -0.56422 -0.55991 -0.53326 -0.52717 Beta occ. eigenvalues -- -0.49272 -0.48195 -0.47369 -0.45748 -0.45558 Beta occ. eigenvalues -- -0.45070 -0.43089 -0.42465 -0.40784 -0.36807 Beta occ. eigenvalues -- -0.34701 Beta virt. eigenvalues -- -0.02967 0.02362 0.03441 0.03713 0.04012 Beta virt. eigenvalues -- 0.05169 0.05541 0.05629 0.05876 0.06145 Beta virt. eigenvalues -- 0.07670 0.07996 0.08203 0.09056 0.09907 Beta virt. eigenvalues -- 0.10709 0.10875 0.11151 0.11887 0.12191 Beta virt. eigenvalues -- 0.12465 0.12572 0.13431 0.13718 0.14206 Beta virt. eigenvalues -- 0.14335 0.14667 0.14985 0.15421 0.15863 Beta virt. eigenvalues -- 0.16433 0.17072 0.17338 0.18147 0.18805 Beta virt. eigenvalues -- 0.18921 0.20238 0.20530 0.20841 0.21449 Beta virt. eigenvalues -- 0.21946 0.22156 0.22667 0.23137 0.23361 Beta virt. eigenvalues -- 0.23889 0.24722 0.24868 0.25100 0.25700 Beta virt. eigenvalues -- 0.25952 0.26362 0.26600 0.27881 0.28267 Beta virt. eigenvalues -- 0.28725 0.29026 0.29464 0.29977 0.30730 Beta virt. eigenvalues -- 0.30814 0.31353 0.31674 0.31930 0.32450 Beta virt. eigenvalues -- 0.33503 0.33845 0.34158 0.34227 0.34892 Beta virt. eigenvalues -- 0.35377 0.36033 0.36320 0.36778 0.37188 Beta virt. eigenvalues -- 0.37383 0.37685 0.38374 0.38485 0.39018 Beta virt. eigenvalues -- 0.39107 0.39687 0.40511 0.41211 0.41348 Beta virt. eigenvalues -- 0.41578 0.41788 0.42655 0.42933 0.43015 Beta virt. eigenvalues -- 0.44066 0.44543 0.44610 0.45134 0.45980 Beta virt. eigenvalues -- 0.46125 0.46536 0.46904 0.47244 0.47885 Beta virt. eigenvalues -- 0.48576 0.49178 0.49402 0.50110 0.51032 Beta virt. eigenvalues -- 0.51396 0.52105 0.52358 0.52700 0.53066 Beta virt. eigenvalues -- 0.53460 0.53885 0.54386 0.55085 0.55321 Beta virt. eigenvalues -- 0.56162 0.56339 0.56619 0.57239 0.57873 Beta virt. eigenvalues -- 0.58450 0.59715 0.59866 0.60500 0.60668 Beta virt. eigenvalues -- 0.61691 0.61875 0.62537 0.62943 0.63899 Beta virt. eigenvalues -- 0.64246 0.64958 0.65402 0.66566 0.66981 Beta virt. eigenvalues -- 0.68822 0.69214 0.69359 0.70380 0.70724 Beta virt. eigenvalues -- 0.71526 0.72408 0.73240 0.73740 0.74088 Beta virt. eigenvalues -- 0.75244 0.75578 0.76107 0.76325 0.77391 Beta virt. eigenvalues -- 0.77843 0.78293 0.78593 0.79399 0.80048 Beta virt. eigenvalues -- 0.80699 0.81408 0.81899 0.82391 0.82865 Beta virt. eigenvalues -- 0.83447 0.84074 0.84520 0.84746 0.85634 Beta virt. eigenvalues -- 0.86591 0.86948 0.87239 0.87938 0.88230 Beta virt. eigenvalues -- 0.88710 0.89754 0.89933 0.90952 0.91307 Beta virt. eigenvalues -- 0.91509 0.92294 0.93346 0.93663 0.94160 Beta virt. eigenvalues -- 0.94476 0.95843 0.96254 0.96830 0.97000 Beta virt. eigenvalues -- 0.97691 0.98059 0.99317 0.99573 0.99663 Beta virt. eigenvalues -- 1.00800 1.01213 1.01897 1.02113 1.03446 Beta virt. eigenvalues -- 1.03663 1.04765 1.05127 1.05677 1.06254 Beta virt. eigenvalues -- 1.06347 1.07309 1.07828 1.08265 1.09457 Beta virt. eigenvalues -- 1.09908 1.10251 1.10759 1.11049 1.12065 Beta virt. eigenvalues -- 1.12600 1.13166 1.13635 1.14320 1.15707 Beta virt. eigenvalues -- 1.16374 1.17244 1.17579 1.18732 1.19252 Beta virt. eigenvalues -- 1.19691 1.19968 1.20811 1.21376 1.22103 Beta virt. eigenvalues -- 1.22440 1.23177 1.23758 1.24429 1.25287 Beta virt. eigenvalues -- 1.26588 1.27263 1.28360 1.28949 1.29480 Beta virt. eigenvalues -- 1.30142 1.31244 1.31996 1.32678 1.33022 Beta virt. eigenvalues -- 1.34311 1.35160 1.36839 1.37004 1.38306 Beta virt. eigenvalues -- 1.39180 1.39340 1.40205 1.40948 1.41195 Beta virt. eigenvalues -- 1.41852 1.42383 1.43078 1.43754 1.44404 Beta virt. eigenvalues -- 1.45516 1.46703 1.47687 1.48518 1.49183 Beta virt. eigenvalues -- 1.49528 1.50295 1.50818 1.52172 1.53116 Beta virt. eigenvalues -- 1.54372 1.54479 1.54852 1.55254 1.55637 Beta virt. eigenvalues -- 1.56020 1.57296 1.58165 1.58928 1.59596 Beta virt. eigenvalues -- 1.59959 1.60090 1.60714 1.61210 1.62387 Beta virt. eigenvalues -- 1.62757 1.63280 1.64176 1.64414 1.65409 Beta virt. eigenvalues -- 1.65872 1.65934 1.66773 1.67586 1.67889 Beta virt. eigenvalues -- 1.68382 1.68469 1.69925 1.70540 1.71588 Beta virt. eigenvalues -- 1.72788 1.73065 1.73464 1.75070 1.75216 Beta virt. eigenvalues -- 1.75979 1.76959 1.77369 1.77821 1.78609 Beta virt. eigenvalues -- 1.79330 1.79856 1.81830 1.82555 1.83175 Beta virt. eigenvalues -- 1.83937 1.84413 1.86359 1.86853 1.87499 Beta virt. eigenvalues -- 1.87800 1.88848 1.89893 1.90451 1.90914 Beta virt. eigenvalues -- 1.91282 1.93175 1.93646 1.94377 1.95268 Beta virt. eigenvalues -- 1.95814 1.95850 1.98334 1.99573 2.00126 Beta virt. eigenvalues -- 2.00884 2.01398 2.02288 2.03736 2.04674 Beta virt. eigenvalues -- 2.05745 2.06038 2.07172 2.07610 2.08973 Beta virt. eigenvalues -- 2.09603 2.09742 2.11022 2.12099 2.12716 Beta virt. eigenvalues -- 2.14342 2.15616 2.16343 2.16694 2.17769 Beta virt. eigenvalues -- 2.18482 2.19559 2.20122 2.21408 2.22064 Beta virt. eigenvalues -- 2.22954 2.23540 2.25129 2.25565 2.25808 Beta virt. eigenvalues -- 2.26853 2.27986 2.30046 2.30839 2.32554 Beta virt. eigenvalues -- 2.33974 2.34317 2.36729 2.36899 2.38138 Beta virt. eigenvalues -- 2.39204 2.41236 2.41902 2.42643 2.43995 Beta virt. eigenvalues -- 2.44885 2.47260 2.47973 2.48754 2.50203 Beta virt. eigenvalues -- 2.51755 2.52592 2.57381 2.58407 2.59992 Beta virt. eigenvalues -- 2.61224 2.61980 2.65128 2.66745 2.69025 Beta virt. eigenvalues -- 2.70561 2.71509 2.73544 2.73942 2.74941 Beta virt. eigenvalues -- 2.78786 2.80655 2.82115 2.82667 2.86192 Beta virt. eigenvalues -- 2.87772 2.89712 2.93569 2.94468 2.95590 Beta virt. eigenvalues -- 2.96031 2.98917 3.01903 3.02981 3.04219 Beta virt. eigenvalues -- 3.07888 3.09469 3.09886 3.11078 3.15298 Beta virt. eigenvalues -- 3.17448 3.19735 3.23993 3.24847 3.26496 Beta virt. eigenvalues -- 3.28727 3.30774 3.31312 3.32503 3.33785 Beta virt. eigenvalues -- 3.34620 3.35821 3.36838 3.39218 3.39956 Beta virt. eigenvalues -- 3.41806 3.43084 3.43860 3.44933 3.45856 Beta virt. eigenvalues -- 3.48091 3.48612 3.51049 3.51456 3.52400 Beta virt. eigenvalues -- 3.53553 3.54760 3.54958 3.56417 3.57234 Beta virt. eigenvalues -- 3.57822 3.58783 3.60662 3.62052 3.62508 Beta virt. eigenvalues -- 3.63968 3.64746 3.65317 3.66310 3.67158 Beta virt. eigenvalues -- 3.68944 3.69807 3.71557 3.72413 3.73523 Beta virt. eigenvalues -- 3.74394 3.74898 3.75559 3.76351 3.76525 Beta virt. eigenvalues -- 3.78428 3.78722 3.80205 3.81874 3.82790 Beta virt. eigenvalues -- 3.84489 3.85284 3.86066 3.88827 3.89609 Beta virt. eigenvalues -- 3.90087 3.91228 3.92013 3.93986 3.95325 Beta virt. eigenvalues -- 3.96351 3.97591 3.97911 3.99445 4.00834 Beta virt. eigenvalues -- 4.02627 4.03807 4.04348 4.05642 4.06222 Beta virt. eigenvalues -- 4.08442 4.09606 4.10900 4.11592 4.12052 Beta virt. eigenvalues -- 4.13648 4.15113 4.15186 4.17522 4.18231 Beta virt. eigenvalues -- 4.20046 4.21393 4.23172 4.23418 4.26673 Beta virt. eigenvalues -- 4.27522 4.28260 4.30423 4.31960 4.32825 Beta virt. eigenvalues -- 4.34322 4.36334 4.37680 4.38265 4.39253 Beta virt. eigenvalues -- 4.40231 4.41225 4.42900 4.43726 4.44937 Beta virt. eigenvalues -- 4.46956 4.49093 4.50538 4.52669 4.53344 Beta virt. eigenvalues -- 4.54087 4.55117 4.56082 4.56912 4.57330 Beta virt. eigenvalues -- 4.59932 4.61193 4.62179 4.63667 4.64768 Beta virt. eigenvalues -- 4.66057 4.67395 4.68117 4.70142 4.71016 Beta virt. eigenvalues -- 4.72775 4.73821 4.75965 4.77589 4.78664 Beta virt. eigenvalues -- 4.80954 4.81509 4.84594 4.85667 4.87754 Beta virt. eigenvalues -- 4.88809 4.89230 4.90560 4.91584 4.93672 Beta virt. eigenvalues -- 4.95939 4.97130 4.98567 4.99530 5.02162 Beta virt. eigenvalues -- 5.02734 5.04488 5.05292 5.06674 5.08022 Beta virt. eigenvalues -- 5.10045 5.10351 5.11050 5.12452 5.14586 Beta virt. eigenvalues -- 5.16732 5.16961 5.18750 5.20583 5.20947 Beta virt. eigenvalues -- 5.22316 5.24696 5.26434 5.26719 5.29281 Beta virt. eigenvalues -- 5.30219 5.32076 5.34008 5.34225 5.36834 Beta virt. eigenvalues -- 5.37919 5.38841 5.40689 5.42492 5.46013 Beta virt. eigenvalues -- 5.47307 5.48638 5.50219 5.50946 5.51863 Beta virt. eigenvalues -- 5.55233 5.57446 5.60091 5.61455 5.63040 Beta virt. eigenvalues -- 5.63628 5.67822 5.68951 5.70617 5.75774 Beta virt. eigenvalues -- 5.77192 5.82344 5.85621 5.87395 5.89340 Beta virt. eigenvalues -- 5.90352 5.91614 5.92274 5.93679 5.95980 Beta virt. eigenvalues -- 5.98420 6.00916 6.02153 6.05945 6.06366 Beta virt. eigenvalues -- 6.09285 6.13214 6.15294 6.19604 6.22242 Beta virt. eigenvalues -- 6.24301 6.28736 6.35713 6.39725 6.44658 Beta virt. eigenvalues -- 6.46300 6.49382 6.50857 6.57977 6.59185 Beta virt. eigenvalues -- 6.60419 6.61603 6.63841 6.65210 6.68819 Beta virt. eigenvalues -- 6.70048 6.71068 6.73036 6.79041 6.81125 Beta virt. eigenvalues -- 6.83227 6.83662 6.89536 6.95075 6.98124 Beta virt. eigenvalues -- 7.05601 7.06223 7.14224 7.18830 7.19198 Beta virt. eigenvalues -- 7.24023 7.25661 7.26930 7.34576 7.38186 Beta virt. eigenvalues -- 7.46568 7.54967 7.67297 7.77041 7.93069 Beta virt. eigenvalues -- 7.95901 8.25897 8.32616 13.26480 14.76464 Beta virt. eigenvalues -- 16.78529 17.32814 17.74975 17.80794 18.09725 Beta virt. eigenvalues -- 18.50141 19.36448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.360911 0.446476 0.022911 -0.005785 -0.050336 -0.019816 2 C 0.446476 6.929307 0.456381 0.444020 -0.341655 0.021563 3 H 0.022911 0.456381 0.357663 -0.002601 -0.045240 -0.016168 4 H -0.005785 0.444020 -0.002601 0.386971 -0.000746 0.002632 5 C -0.050336 -0.341655 -0.045240 -0.000746 5.849206 -0.153011 6 C -0.019816 0.021563 -0.016168 0.002632 -0.153011 6.277704 7 H -0.011495 -0.037440 -0.020628 0.001163 0.020557 0.371813 8 H -0.021265 -0.117278 -0.005094 -0.006987 -0.127830 0.389741 9 C 0.007331 -0.017967 0.002485 -0.000350 0.053429 -0.045338 10 H 0.000751 0.001673 0.000941 -0.000320 0.007688 0.038481 11 H -0.000075 0.002082 0.001665 0.000060 -0.020774 -0.038677 12 C -0.001301 -0.012550 0.001218 -0.000491 -0.071359 -0.023931 13 H 0.000058 0.001483 0.000208 0.000052 -0.003117 -0.022871 14 H -0.000119 -0.000365 0.000356 -0.000121 0.001398 0.014540 15 C 0.000037 -0.142349 -0.015190 -0.044835 -0.644616 -0.087132 16 H -0.004338 -0.039337 -0.003705 -0.000451 -0.059077 -0.015083 17 H 0.001098 0.014536 0.002754 -0.005465 -0.057609 -0.054563 18 H 0.001442 -0.042694 -0.007143 -0.012499 -0.115315 0.006619 19 O 0.004770 0.009106 -0.002685 -0.017388 -0.644798 0.126496 20 H 0.005778 0.003097 -0.003326 0.011077 0.052745 0.001179 21 O 0.000076 0.000017 -0.000173 0.000064 -0.003725 0.000325 22 O 0.000036 0.000636 0.000013 0.000040 0.003021 -0.013983 7 8 9 10 11 12 1 H -0.011495 -0.021265 0.007331 0.000751 -0.000075 -0.001301 2 C -0.037440 -0.117278 -0.017967 0.001673 0.002082 -0.012550 3 H -0.020628 -0.005094 0.002485 0.000941 0.001665 0.001218 4 H 0.001163 -0.006987 -0.000350 -0.000320 0.000060 -0.000491 5 C 0.020557 -0.127830 0.053429 0.007688 -0.020774 -0.071359 6 C 0.371813 0.389741 -0.045338 0.038481 -0.038677 -0.023931 7 H 0.715247 -0.051891 -0.161860 0.034510 -0.063751 -0.074709 8 H -0.051891 0.571808 -0.096661 -0.015577 0.014701 0.014175 9 C -0.161860 -0.096661 5.967202 0.261444 0.425429 -0.134813 10 H 0.034510 -0.015577 0.261444 0.584551 -0.046592 -0.044559 11 H -0.063751 0.014701 0.425429 -0.046592 0.592237 -0.019349 12 C -0.074709 0.014175 -0.134813 -0.044559 -0.019349 6.104639 13 H -0.008373 -0.019025 -0.000875 -0.023937 0.006468 0.385075 14 H -0.004997 -0.000537 -0.003830 0.012324 -0.031553 0.329902 15 C -0.004155 0.051873 -0.024098 -0.019491 -0.035257 -0.008714 16 H -0.000522 0.009762 0.002768 -0.001635 -0.003108 0.002751 17 H -0.005310 0.001866 -0.005183 -0.004307 -0.003455 -0.001914 18 H 0.002287 0.002626 0.008770 -0.002469 0.001159 0.000092 19 O 0.000035 0.025284 0.002520 -0.013365 0.015246 0.014247 20 H -0.003509 -0.004442 0.006159 0.000602 -0.000399 0.001560 21 O 0.002726 0.005488 0.080515 -0.039800 0.019668 -0.103266 22 O 0.000572 -0.004979 0.026488 -0.021827 -0.034000 -0.043238 13 14 15 16 17 18 1 H 0.000058 -0.000119 0.000037 -0.004338 0.001098 0.001442 2 C 0.001483 -0.000365 -0.142349 -0.039337 0.014536 -0.042694 3 H 0.000208 0.000356 -0.015190 -0.003705 0.002754 -0.007143 4 H 0.000052 -0.000121 -0.044835 -0.000451 -0.005465 -0.012499 5 C -0.003117 0.001398 -0.644616 -0.059077 -0.057609 -0.115315 6 C -0.022871 0.014540 -0.087132 -0.015083 -0.054563 0.006619 7 H -0.008373 -0.004997 -0.004155 -0.000522 -0.005310 0.002287 8 H -0.019025 -0.000537 0.051873 0.009762 0.001866 0.002626 9 C -0.000875 -0.003830 -0.024098 0.002768 -0.005183 0.008770 10 H -0.023937 0.012324 -0.019491 -0.001635 -0.004307 -0.002469 11 H 0.006468 -0.031553 -0.035257 -0.003108 -0.003455 0.001159 12 C 0.385075 0.329902 -0.008714 0.002751 -0.001914 0.000092 13 H 0.447641 -0.041705 0.001345 -0.000098 0.000106 0.000065 14 H -0.041705 0.437631 0.003514 0.000601 -0.000384 -0.000020 15 C 0.001345 0.003514 6.927383 0.421946 0.404607 0.527767 16 H -0.000098 0.000601 0.421946 0.370268 0.000809 -0.002536 17 H 0.000106 -0.000384 0.404607 0.000809 0.415620 -0.016718 18 H 0.000065 -0.000020 0.527767 -0.002536 -0.016718 0.448900 19 O 0.000807 0.001077 0.057123 0.003630 0.047228 -0.002213 20 H 0.000331 0.000159 -0.029693 0.000415 -0.008727 0.001098 21 O 0.037876 -0.050401 -0.000890 0.000167 -0.000490 -0.000073 22 O 0.005581 0.023690 0.000671 -0.000013 0.000876 0.000152 19 20 21 22 1 H 0.004770 0.005778 0.000076 0.000036 2 C 0.009106 0.003097 0.000017 0.000636 3 H -0.002685 -0.003326 -0.000173 0.000013 4 H -0.017388 0.011077 0.000064 0.000040 5 C -0.644798 0.052745 -0.003725 0.003021 6 C 0.126496 0.001179 0.000325 -0.013983 7 H 0.000035 -0.003509 0.002726 0.000572 8 H 0.025284 -0.004442 0.005488 -0.004979 9 C 0.002520 0.006159 0.080515 0.026488 10 H -0.013365 0.000602 -0.039800 -0.021827 11 H 0.015246 -0.000399 0.019668 -0.034000 12 C 0.014247 0.001560 -0.103266 -0.043238 13 H 0.000807 0.000331 0.037876 0.005581 14 H 0.001077 0.000159 -0.050401 0.023690 15 C 0.057123 -0.029693 -0.000890 0.000671 16 H 0.003630 0.000415 0.000167 -0.000013 17 H 0.047228 -0.008727 -0.000490 0.000876 18 H -0.002213 0.001098 -0.000073 0.000152 19 O 9.152978 0.107387 -0.001236 -0.000030 20 H 0.107387 0.739210 -0.000161 0.000115 21 O -0.001236 -0.000161 8.544150 -0.279862 22 O -0.000030 0.000115 -0.279862 8.680391 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002146 0.003133 0.000127 -0.001066 -0.006009 0.003356 2 C 0.003133 0.002202 -0.000321 -0.001376 -0.010543 0.001514 3 H 0.000127 -0.000321 0.000130 -0.000099 -0.000284 -0.000011 4 H -0.001066 -0.001376 -0.000099 0.000915 0.003394 -0.001024 5 C -0.006009 -0.010543 -0.000284 0.003394 0.010025 -0.014493 6 C 0.003356 0.001514 -0.000011 -0.001024 -0.014493 0.016816 7 H -0.002744 -0.009357 -0.000528 0.000720 0.016288 -0.031609 8 H 0.001796 0.005281 0.000168 -0.000448 -0.004005 0.015146 9 C -0.000860 0.005629 0.000383 0.000143 0.001653 0.005155 10 H -0.000371 -0.002058 -0.000097 0.000066 -0.000045 -0.012072 11 H -0.000127 -0.001145 -0.000001 -0.000034 0.003031 0.000482 12 C -0.000203 -0.001241 0.000160 -0.000145 0.006604 0.007027 13 H -0.000068 -0.000364 -0.000004 -0.000011 0.000064 -0.003416 14 H 0.000066 0.000621 -0.000013 0.000031 -0.002137 -0.001233 15 C 0.000177 0.003721 0.000134 -0.000065 -0.002202 0.006131 16 H -0.000094 0.000131 -0.000023 0.000077 0.002688 0.001256 17 H -0.000076 0.000366 0.000034 0.000001 0.004968 0.002684 18 H 0.000507 0.002351 0.000157 -0.000793 -0.006652 0.001807 19 O 0.000498 0.001587 0.000081 -0.000447 -0.003041 0.002597 20 H -0.000160 -0.000219 -0.000010 0.000092 0.000403 -0.000179 21 O -0.000002 -0.000249 -0.000003 -0.000019 0.001293 -0.000143 22 O 0.000015 0.000253 0.000016 0.000007 -0.000211 0.000025 7 8 9 10 11 12 1 H -0.002744 0.001796 -0.000860 -0.000371 -0.000127 -0.000203 2 C -0.009357 0.005281 0.005629 -0.002058 -0.001145 -0.001241 3 H -0.000528 0.000168 0.000383 -0.000097 -0.000001 0.000160 4 H 0.000720 -0.000448 0.000143 0.000066 -0.000034 -0.000145 5 C 0.016288 -0.004005 0.001653 -0.000045 0.003031 0.006604 6 C -0.031609 0.015146 0.005155 -0.012072 0.000482 0.007027 7 H 0.028557 -0.006379 -0.012325 0.004037 0.004422 0.014386 8 H -0.006379 0.002223 -0.005531 -0.000265 -0.001736 -0.007478 9 C -0.012325 -0.005531 0.091896 -0.036968 -0.006989 -0.013065 10 H 0.004037 -0.000265 -0.036968 0.017175 0.005747 0.022315 11 H 0.004422 -0.001736 -0.006989 0.005747 0.004466 -0.007246 12 C 0.014386 -0.007478 -0.013065 0.022315 -0.007246 -0.052962 13 H 0.001426 -0.001450 -0.007894 0.001392 0.001204 0.013420 14 H -0.005194 0.002734 0.007536 -0.007161 -0.000234 0.010298 15 C -0.001165 -0.000114 -0.003244 -0.000046 -0.000776 0.000182 16 H 0.000660 -0.000285 -0.001828 0.000246 -0.000423 -0.000341 17 H 0.002335 -0.000738 -0.005368 0.001838 -0.000277 -0.000237 18 H -0.001464 0.000347 -0.000045 -0.000500 0.000086 -0.000023 19 O -0.000807 0.000456 -0.000499 -0.001101 0.000122 -0.000239 20 H 0.000325 -0.000498 0.000195 0.000204 0.000027 0.000116 21 O 0.000455 -0.000381 -0.013795 0.022277 -0.001035 -0.019547 22 O -0.000378 0.000250 0.006680 -0.009152 0.001753 0.017591 13 14 15 16 17 18 1 H -0.000068 0.000066 0.000177 -0.000094 -0.000076 0.000507 2 C -0.000364 0.000621 0.003721 0.000131 0.000366 0.002351 3 H -0.000004 -0.000013 0.000134 -0.000023 0.000034 0.000157 4 H -0.000011 0.000031 -0.000065 0.000077 0.000001 -0.000793 5 C 0.000064 -0.002137 -0.002202 0.002688 0.004968 -0.006652 6 C -0.003416 -0.001233 0.006131 0.001256 0.002684 0.001807 7 H 0.001426 -0.005194 -0.001165 0.000660 0.002335 -0.001464 8 H -0.001450 0.002734 -0.000114 -0.000285 -0.000738 0.000347 9 C -0.007894 0.007536 -0.003244 -0.001828 -0.005368 -0.000045 10 H 0.001392 -0.007161 -0.000046 0.000246 0.001838 -0.000500 11 H 0.001204 -0.000234 -0.000776 -0.000423 -0.000277 0.000086 12 C 0.013420 0.010298 0.000182 -0.000341 -0.000237 -0.000023 13 H 0.004236 -0.002591 0.000057 -0.000009 0.000057 0.000000 14 H -0.002591 -0.001830 -0.000100 0.000104 0.000061 -0.000019 15 C 0.000057 -0.000100 -0.000143 -0.000397 -0.001983 -0.000043 16 H -0.000009 0.000104 -0.000397 -0.000296 -0.000367 -0.000832 17 H 0.000057 0.000061 -0.001983 -0.000367 -0.001206 -0.001133 18 H 0.000000 -0.000019 -0.000043 -0.000832 -0.001133 0.005008 19 O -0.000029 -0.000089 -0.000034 -0.000351 -0.000772 0.001321 20 H 0.000056 -0.000012 -0.000132 0.000010 0.000071 -0.000077 21 O -0.003962 0.005403 -0.000080 -0.000054 -0.000202 0.000010 22 O 0.002476 -0.010903 -0.000031 -0.000042 -0.000009 -0.000002 19 20 21 22 1 H 0.000498 -0.000160 -0.000002 0.000015 2 C 0.001587 -0.000219 -0.000249 0.000253 3 H 0.000081 -0.000010 -0.000003 0.000016 4 H -0.000447 0.000092 -0.000019 0.000007 5 C -0.003041 0.000403 0.001293 -0.000211 6 C 0.002597 -0.000179 -0.000143 0.000025 7 H -0.000807 0.000325 0.000455 -0.000378 8 H 0.000456 -0.000498 -0.000381 0.000250 9 C -0.000499 0.000195 -0.013795 0.006680 10 H -0.001101 0.000204 0.022277 -0.009152 11 H 0.000122 0.000027 -0.001035 0.001753 12 C -0.000239 0.000116 -0.019547 0.017591 13 H -0.000029 0.000056 -0.003962 0.002476 14 H -0.000089 -0.000012 0.005403 -0.010903 15 C -0.000034 -0.000132 -0.000080 -0.000031 16 H -0.000351 0.000010 -0.000054 -0.000042 17 H -0.000772 0.000071 -0.000202 -0.000009 18 H 0.001321 -0.000077 0.000010 -0.000002 19 O 0.000949 -0.000251 0.000045 0.000027 20 H -0.000251 0.000043 -0.000018 0.000005 21 O 0.000045 -0.000018 0.455624 -0.155260 22 O 0.000027 0.000005 -0.155260 0.848625 Mulliken charges and spin densities: 1 2 1 H 0.262857 0.000040 2 C -1.578742 -0.000085 3 H 0.275359 -0.000004 4 H 0.251960 -0.000082 5 C 2.351163 0.000789 6 C -0.760521 -0.000187 7 H 0.299729 0.001662 8 H 0.384244 -0.000906 9 C -0.353568 0.010859 10 H 0.290913 0.005460 11 H 0.218277 0.001316 12 C -0.313464 -0.010628 13 H 0.232906 0.004588 14 H 0.308840 -0.004662 15 C -1.339846 -0.000154 16 H 0.316788 -0.000170 17 H 0.274626 0.000048 18 H 0.200704 0.000010 19 O -0.886219 0.000024 20 H 0.119344 -0.000010 21 O -0.210996 0.290356 22 O -0.344351 0.701735 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.788565 -0.000131 5 C 2.351163 0.000789 6 C -0.076549 0.000569 9 C 0.155621 0.017635 12 C 0.228281 -0.010702 15 C -0.547729 -0.000266 19 O -0.766875 0.000014 21 O -0.210996 0.290356 22 O -0.344351 0.701735 APT charges: 1 1 H -0.021554 2 C -0.018731 3 H -0.000534 4 H -0.011780 5 C 0.516224 6 C 0.037215 7 H -0.026882 8 H -0.044643 9 C -0.000149 10 H 0.009271 11 H 0.000261 12 C 0.420337 13 H -0.015327 14 H -0.020684 15 C -0.006461 16 H 0.000224 17 H 0.003556 18 H -0.006768 19 O -0.629224 20 H 0.235143 21 O -0.310050 22 O -0.109443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.052599 5 C 0.516224 6 C -0.034310 9 C 0.009382 12 C 0.384326 15 C -0.009449 19 O -0.394081 21 O -0.310050 22 O -0.109443 Electronic spatial extent (au): = 1856.3542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7299 Y= -2.4760 Z= -1.3939 Tot= 3.9403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8412 YY= -53.2070 ZZ= -57.3152 XY= -2.3283 XZ= 1.1179 YZ= -1.8913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3867 YY= 6.2474 ZZ= 2.1393 XY= -2.3283 XZ= 1.1179 YZ= -1.8913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.7336 YYY= -4.4869 ZZZ= 1.0859 XYY= 1.3215 XXY= -17.5505 XXZ= -4.4591 XZZ= 9.2138 YZZ= -3.8971 YYZ= 6.8493 XYZ= 6.8370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1994.5929 YYYY= -296.5949 ZZZZ= -213.2357 XXXY= -36.7731 XXXZ= -19.0007 YYYX= 9.0947 YYYZ= -8.5186 ZZZX= -4.1430 ZZZY= -11.6538 XXYY= -346.9817 XXZZ= -345.3862 YYZZ= -82.2503 XXYZ= -6.0656 YYXZ= -10.8923 ZZXY= 9.7798 N-N= 4.807694820721D+02 E-N=-2.041584514755D+03 KE= 4.593183834704D+02 Exact polarizability: 103.058 4.556 87.261 0.256 -1.392 78.782 Approx polarizability: 92.624 4.731 97.211 -0.985 -3.801 91.199 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01369 -0.00489 -0.00457 2 C(13) 0.00006 0.07015 0.02503 0.02340 3 H(1) 0.00000 0.00353 0.00126 0.00118 4 H(1) 0.00002 0.09779 0.03490 0.03262 5 C(13) 0.00036 0.39947 0.14254 0.13325 6 C(13) -0.00084 -0.94966 -0.33886 -0.31677 7 H(1) 0.00004 0.15746 0.05619 0.05252 8 H(1) 0.00013 0.56314 0.20094 0.18784 9 C(13) 0.00630 7.07717 2.52531 2.36069 10 H(1) -0.00021 -0.91918 -0.32799 -0.30661 11 H(1) -0.00015 -0.68015 -0.24270 -0.22687 12 C(13) -0.01110 -12.47775 -4.45237 -4.16213 13 H(1) 0.00035 1.55795 0.55591 0.51968 14 H(1) 0.00317 14.16685 5.05508 4.72555 15 C(13) 0.00005 0.05436 0.01940 0.01813 16 H(1) 0.00000 -0.00410 -0.00146 -0.00137 17 H(1) 0.00001 0.02544 0.00908 0.00848 18 H(1) 0.00000 -0.01299 -0.00464 -0.00433 19 O(17) -0.00001 0.00660 0.00236 0.00220 20 H(1) 0.00000 0.00149 0.00053 0.00050 21 O(17) 0.04071 -24.67661 -8.80523 -8.23123 22 O(17) 0.03958 -23.99348 -8.56147 -8.00336 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000811 -0.000321 -0.000490 2 Atom 0.001154 -0.000545 -0.000609 3 Atom 0.000858 -0.000493 -0.000365 4 Atom 0.000742 -0.000362 -0.000380 5 Atom 0.002654 -0.001341 -0.001314 6 Atom 0.003923 -0.002112 -0.001810 7 Atom 0.002552 -0.001647 -0.000905 8 Atom 0.002160 -0.000511 -0.001648 9 Atom 0.017800 0.000096 -0.017896 10 Atom 0.006626 -0.005254 -0.001372 11 Atom 0.013250 -0.005097 -0.008152 12 Atom 0.011137 -0.000800 -0.010337 13 Atom 0.001014 0.006677 -0.007691 14 Atom 0.000803 -0.000511 -0.000292 15 Atom 0.001821 -0.000843 -0.000979 16 Atom 0.001525 -0.000735 -0.000790 17 Atom 0.002156 -0.000797 -0.001359 18 Atom 0.001029 -0.000450 -0.000578 19 Atom 0.001469 -0.000776 -0.000692 20 Atom 0.001149 -0.000593 -0.000557 21 Atom -0.013724 -0.051267 0.064992 22 Atom -0.023776 -0.081674 0.105450 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000436 0.000127 0.000040 2 Atom 0.000389 0.000257 0.000061 3 Atom 0.000188 0.000409 0.000055 4 Atom 0.000089 0.000045 0.000015 5 Atom 0.000062 -0.000325 0.000050 6 Atom 0.001650 0.001578 0.000289 7 Atom 0.001027 0.001796 0.000469 8 Atom 0.002067 0.000364 0.000259 9 Atom -0.016607 0.000544 -0.000875 10 Atom 0.000513 -0.005638 0.000110 11 Atom -0.002553 0.001119 -0.001581 12 Atom 0.011387 0.007219 0.001884 13 Atom 0.011699 -0.000234 0.001003 14 Atom 0.009790 0.010454 0.007786 15 Atom -0.000599 0.000169 -0.000021 16 Atom -0.000659 0.000619 -0.000199 17 Atom -0.001260 -0.000345 0.000129 18 Atom -0.000399 -0.000029 0.000008 19 Atom 0.000268 -0.000613 -0.000081 20 Atom 0.000502 -0.000555 -0.000165 21 Atom -0.763810 -0.817874 0.863093 22 Atom -1.465464 -1.526227 1.529118 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.268 -0.096 -0.089 -0.1169 0.0639 0.9911 1 H(1) Bbb -0.0005 -0.250 -0.089 -0.083 -0.3120 0.9450 -0.0977 Bcc 0.0010 0.518 0.185 0.173 0.9429 0.3207 0.0905 Baa -0.0006 -0.087 -0.031 -0.029 -0.0703 -0.3019 0.9507 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2429 0.9296 0.2772 Bcc 0.0013 0.171 0.061 0.057 0.9675 0.2114 0.1387 Baa -0.0005 -0.277 -0.099 -0.092 -0.1437 0.9892 0.0301 3 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.2805 -0.0699 0.9573 Bcc 0.0010 0.538 0.192 0.179 0.9490 0.1291 0.2875 Baa -0.0004 -0.207 -0.074 -0.069 0.0059 -0.5133 0.8582 4 H(1) Bbb -0.0004 -0.193 -0.069 -0.065 -0.0899 0.8545 0.5117 Bcc 0.0008 0.401 0.143 0.134 0.9959 0.0802 0.0411 Baa -0.0014 -0.187 -0.067 -0.062 -0.0670 0.7113 -0.6997 5 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.0476 0.7028 0.7098 Bcc 0.0027 0.360 0.128 0.120 0.9966 0.0143 -0.0810 Baa -0.0026 -0.344 -0.123 -0.115 -0.2994 0.9133 0.2762 6 C(13) Bbb -0.0022 -0.291 -0.104 -0.097 -0.1514 -0.3313 0.9313 Bcc 0.0047 0.635 0.227 0.212 0.9420 0.2370 0.2375 Baa -0.0019 -1.011 -0.361 -0.337 -0.1440 0.9696 -0.1980 7 H(1) Bbb -0.0017 -0.889 -0.317 -0.296 -0.4141 0.1227 0.9019 Bcc 0.0036 1.900 0.678 0.634 0.8988 0.2119 0.3838 Baa -0.0017 -0.919 -0.328 -0.306 0.1895 -0.5042 0.8426 8 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.4468 0.7198 0.5312 Bcc 0.0033 1.774 0.633 0.592 0.8743 0.4771 0.0889 Baa -0.0179 -2.408 -0.859 -0.803 0.0128 0.0602 0.9981 9 C(13) Bbb -0.0098 -1.321 -0.471 -0.441 0.5149 0.8552 -0.0581 Bcc 0.0278 3.728 1.330 1.244 0.8571 -0.5147 0.0201 Baa -0.0054 -2.864 -1.022 -0.955 -0.1580 0.9554 -0.2493 10 H(1) Bbb -0.0042 -2.232 -0.796 -0.744 0.4311 0.2939 0.8531 Bcc 0.0096 5.096 1.818 1.700 0.8884 0.0274 -0.4583 Baa -0.0088 -4.708 -1.680 -1.570 -0.0016 0.3896 0.9210 11 H(1) Bbb -0.0049 -2.591 -0.924 -0.864 0.1522 0.9104 -0.3848 Bcc 0.0137 7.298 2.604 2.434 0.9884 -0.1395 0.0608 Baa -0.0129 -1.726 -0.616 -0.576 -0.3714 0.2092 0.9046 12 C(13) Bbb -0.0069 -0.922 -0.329 -0.308 -0.3927 0.8475 -0.3572 Bcc 0.0197 2.648 0.945 0.883 0.8414 0.4879 0.2326 Baa -0.0088 -4.689 -1.673 -1.564 0.6209 -0.5084 0.5966 13 H(1) Bbb -0.0071 -3.794 -1.354 -1.265 -0.4829 0.3514 0.8020 Bcc 0.0159 8.483 3.027 2.830 0.6174 0.7862 0.0273 Baa -0.0106 -5.672 -2.024 -1.892 0.7775 -0.3503 -0.5224 14 H(1) Bbb -0.0082 -4.352 -1.553 -1.452 -0.0865 0.7631 -0.6405 Bcc 0.0188 10.024 3.577 3.344 0.6229 0.5432 0.5630 Baa -0.0010 -0.134 -0.048 -0.045 -0.1539 -0.4802 0.8636 15 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 0.1529 0.8519 0.5009 Bcc 0.0020 0.263 0.094 0.088 0.9762 -0.2091 0.0577 Baa -0.0010 -0.515 -0.184 -0.172 -0.0701 0.5293 0.8455 16 H(1) Bbb -0.0009 -0.478 -0.171 -0.160 0.3423 0.8089 -0.4780 Bcc 0.0019 0.994 0.355 0.331 0.9370 -0.2559 0.2379 Baa -0.0014 -0.743 -0.265 -0.248 0.0806 -0.0459 0.9957 17 H(1) Bbb -0.0013 -0.673 -0.240 -0.225 0.3473 0.9376 0.0151 Bcc 0.0027 1.416 0.505 0.472 0.9343 -0.3446 -0.0915 Baa -0.0006 -0.309 -0.110 -0.103 0.0071 -0.0437 0.9990 18 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.2454 0.9686 0.0407 Bcc 0.0011 0.603 0.215 0.201 0.9694 -0.2449 -0.0176 Baa -0.0009 0.062 0.022 0.021 0.2269 0.2080 0.9514 19 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.1614 0.9715 -0.1739 Bcc 0.0017 -0.120 -0.043 -0.040 0.9605 0.1141 -0.2540 Baa -0.0007 -0.395 -0.141 -0.132 -0.0183 0.7717 0.6358 20 H(1) Bbb -0.0007 -0.379 -0.135 -0.126 0.3729 -0.5847 0.7204 Bcc 0.0015 0.774 0.276 0.258 0.9277 0.2502 -0.2770 Baa -0.8582 62.098 22.158 20.714 -0.0050 0.7282 -0.6853 21 O(17) Bbb -0.7744 56.035 19.995 18.691 0.8270 0.3883 0.4065 Bcc 1.6326 -118.133 -42.153 -39.405 -0.5622 0.5647 0.6042 Baa -1.5296 110.682 39.494 36.920 0.3876 0.8255 -0.4102 22 O(17) Bbb -1.4868 107.581 38.387 35.885 0.7235 0.0033 0.6903 Bcc 3.0164 -218.263 -77.881 -72.805 -0.5712 0.5644 0.5960 --------------------------------------------------------------------------------- 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 --- -6.8755 -3.4450 -0.0007 0.0006 0.0011 4.8553 Low frequencies --- 48.9424 64.2836 101.5891 Diagonal vibrational polarizability: 50.1465273 8.0059856 23.7322557 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 48.8335 64.2806 101.5722 Red. masses -- 4.4473 4.2339 3.3449 Frc consts -- 0.0062 0.0103 0.0203 IR Inten -- 1.5403 1.3918 0.3216 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.06 -0.26 -0.07 0.09 -0.07 -0.09 0.08 0.01 2 6 0.04 0.07 -0.14 0.03 0.09 -0.08 -0.05 0.08 0.06 3 1 0.11 0.19 -0.12 0.13 0.08 -0.07 -0.13 0.13 0.06 4 1 0.02 0.03 -0.16 0.03 0.17 -0.15 0.01 0.11 0.16 5 6 -0.01 -0.01 0.00 0.03 0.00 0.01 0.05 -0.01 -0.02 6 6 0.02 0.01 0.05 0.01 -0.13 0.13 -0.01 -0.05 -0.11 7 1 0.06 0.00 0.05 0.08 -0.18 0.13 -0.08 -0.10 -0.12 8 1 0.03 0.02 0.06 -0.08 -0.11 0.18 -0.01 -0.04 -0.06 9 6 -0.01 0.05 0.07 0.02 -0.17 0.15 0.00 0.00 -0.19 10 1 -0.07 0.17 0.06 0.07 -0.31 0.16 -0.07 0.25 -0.20 11 1 0.04 0.00 -0.04 -0.04 -0.13 0.27 0.07 -0.09 -0.41 12 6 -0.01 -0.03 0.22 0.04 -0.06 -0.03 0.00 -0.11 0.10 13 1 0.01 0.07 0.46 0.17 -0.09 -0.09 -0.03 -0.01 0.36 14 1 -0.04 -0.27 0.23 -0.08 0.02 -0.05 0.09 -0.39 0.13 15 6 0.03 0.01 0.13 0.18 0.00 -0.03 0.11 0.00 0.03 16 1 0.13 0.10 0.17 0.35 -0.04 0.00 0.05 0.02 0.03 17 1 -0.02 -0.06 0.25 0.13 -0.05 0.07 0.19 -0.06 -0.01 18 1 0.01 0.00 0.08 0.17 0.08 -0.18 0.16 0.05 0.12 19 8 -0.11 -0.13 -0.03 -0.11 0.05 0.00 0.15 -0.04 -0.01 20 1 -0.14 -0.14 -0.12 -0.21 0.06 0.01 0.10 -0.04 -0.03 21 8 0.01 0.13 0.05 0.06 0.00 -0.13 -0.05 0.04 0.07 22 8 0.04 -0.09 -0.31 -0.21 0.17 -0.01 -0.20 0.08 0.04 4 5 6 A A A Frequencies -- 133.1025 158.7601 225.3345 Red. masses -- 2.9319 2.7552 1.1234 Frc consts -- 0.0306 0.0409 0.0336 IR Inten -- 1.4785 0.9084 6.6513 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.06 0.06 0.15 -0.05 -0.12 0.17 -0.05 -0.18 2 6 0.07 -0.07 -0.01 0.08 -0.05 -0.06 0.01 -0.02 0.03 3 1 0.08 -0.13 -0.02 0.11 0.02 -0.04 -0.17 0.19 0.06 4 1 0.04 -0.11 -0.05 0.03 -0.14 -0.08 0.01 -0.21 0.23 5 6 0.02 0.04 -0.03 -0.01 0.00 0.04 0.01 0.00 -0.01 6 6 0.06 0.16 -0.07 0.03 0.02 0.11 0.01 0.02 -0.02 7 1 0.14 0.39 -0.04 -0.05 -0.20 0.08 0.02 0.07 -0.02 8 1 0.04 0.11 -0.31 0.10 0.06 0.32 0.01 0.02 -0.06 9 6 0.03 -0.01 0.14 0.06 0.19 -0.12 -0.02 0.01 0.02 10 1 -0.07 -0.14 0.13 0.14 0.47 -0.12 -0.04 -0.04 0.02 11 1 0.15 0.02 0.28 0.08 0.08 -0.41 -0.01 0.02 0.07 12 6 -0.03 -0.08 0.12 -0.03 -0.01 0.00 -0.03 0.01 0.01 13 1 -0.03 -0.05 0.20 -0.17 0.06 0.15 -0.03 0.00 -0.01 14 1 -0.14 -0.19 0.10 -0.06 -0.20 0.01 -0.04 0.02 0.01 15 6 -0.13 0.04 -0.02 -0.03 0.00 0.04 0.01 0.00 -0.02 16 1 -0.34 0.06 -0.05 0.10 0.01 0.07 0.50 0.01 0.07 17 1 -0.06 0.11 -0.15 -0.13 0.01 0.14 -0.30 0.02 0.34 18 1 -0.11 -0.04 0.16 -0.08 -0.03 -0.09 -0.14 -0.03 -0.49 19 8 0.08 0.02 -0.03 -0.10 0.00 0.03 0.06 0.00 0.00 20 1 0.21 0.00 -0.03 -0.07 -0.01 0.02 -0.16 0.03 -0.01 21 8 0.06 -0.09 -0.07 0.08 -0.14 -0.11 -0.02 -0.01 0.00 22 8 -0.16 0.01 -0.03 -0.06 0.02 0.08 -0.02 -0.01 -0.01 7 8 9 A A A Frequencies -- 263.9650 282.6617 293.1405 Red. masses -- 1.2014 1.7825 2.3506 Frc consts -- 0.0493 0.0839 0.1190 IR Inten -- 3.1873 45.1972 21.4270 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.02 -0.45 0.21 -0.04 -0.18 0.02 0.00 0.10 2 6 -0.04 0.04 -0.01 0.10 -0.03 -0.06 0.04 -0.02 -0.02 3 1 -0.32 0.49 0.06 0.12 0.10 -0.04 0.15 -0.14 -0.04 4 1 -0.02 -0.29 0.37 0.06 -0.17 -0.04 -0.01 0.01 -0.17 5 6 -0.01 0.00 0.00 0.04 0.00 0.01 -0.02 0.05 0.02 6 6 -0.01 -0.03 0.02 0.01 -0.01 0.05 -0.03 0.00 -0.03 7 1 -0.01 -0.08 0.02 0.01 -0.08 0.05 -0.09 0.01 -0.03 8 1 -0.03 -0.02 0.07 0.02 -0.01 0.11 -0.11 -0.01 -0.06 9 6 0.02 -0.04 0.00 -0.03 0.02 0.02 0.07 -0.13 -0.10 10 1 0.03 -0.02 0.00 0.02 0.01 0.02 0.11 -0.11 -0.10 11 1 0.02 -0.04 -0.01 -0.06 0.03 0.02 0.10 -0.13 -0.09 12 6 0.04 -0.02 0.01 -0.07 0.03 -0.05 0.12 -0.11 -0.04 13 1 0.07 -0.02 0.03 -0.10 -0.01 -0.15 0.18 -0.10 -0.01 14 1 0.04 -0.04 0.01 -0.06 0.14 -0.05 0.22 -0.13 -0.03 15 6 -0.05 0.00 -0.03 0.06 0.00 0.02 -0.13 0.06 0.09 16 1 -0.26 -0.02 -0.07 0.01 0.00 0.01 0.13 0.17 0.16 17 1 0.05 0.04 -0.18 0.10 -0.02 -0.02 -0.36 0.09 0.35 18 1 -0.01 -0.02 0.14 0.08 0.02 0.06 -0.25 -0.08 -0.15 19 8 -0.03 0.02 0.00 0.03 0.03 0.01 -0.07 0.09 0.02 20 1 0.15 0.00 0.02 0.83 -0.07 0.10 0.41 0.03 0.09 21 8 0.05 0.01 0.00 -0.13 0.01 0.03 0.01 0.05 0.06 22 8 0.02 0.02 0.01 -0.06 -0.05 -0.02 0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 298.7089 354.2680 398.3598 Red. masses -- 1.5166 2.4863 2.9531 Frc consts -- 0.0797 0.1839 0.2761 IR Inten -- 38.7323 10.6219 11.4355 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.07 0.13 -0.20 0.13 -0.10 -0.12 0.10 0.02 2 6 -0.11 0.05 0.02 0.01 0.13 -0.08 0.01 0.10 0.05 3 1 -0.11 -0.04 0.01 0.20 0.14 -0.07 0.05 0.14 0.06 4 1 -0.04 0.21 0.02 0.02 0.31 -0.23 0.06 0.20 0.05 5 6 -0.03 -0.02 -0.02 0.03 0.00 0.00 0.02 0.00 0.10 6 6 -0.01 -0.01 0.00 0.00 -0.10 0.09 0.06 0.12 0.04 7 1 0.02 0.00 0.00 0.06 -0.34 0.07 -0.01 0.26 0.05 8 1 0.01 -0.01 -0.02 -0.05 -0.05 0.34 0.12 0.09 -0.11 9 6 -0.02 0.03 0.04 -0.02 -0.01 0.03 0.13 0.03 -0.03 10 1 -0.05 0.05 0.03 0.02 0.03 0.03 0.23 0.01 -0.01 11 1 -0.03 0.03 0.02 -0.08 -0.01 -0.02 0.21 0.03 -0.01 12 6 0.00 0.02 0.06 -0.02 0.01 0.00 0.06 -0.04 -0.08 13 1 0.00 0.04 0.10 -0.01 0.00 -0.03 0.02 -0.07 -0.16 14 1 -0.06 -0.04 0.05 -0.03 0.04 0.00 0.15 0.07 -0.07 15 6 0.01 -0.03 -0.04 -0.18 0.00 -0.03 -0.02 -0.04 -0.16 16 1 0.19 -0.05 -0.01 -0.18 -0.01 -0.03 0.00 -0.36 -0.23 17 1 -0.10 -0.02 0.08 -0.33 0.20 -0.01 -0.05 0.19 -0.31 18 1 -0.04 0.00 -0.23 -0.29 -0.21 -0.12 -0.05 0.03 -0.35 19 8 -0.02 -0.04 -0.03 0.20 -0.04 0.01 -0.09 -0.14 0.08 20 1 0.80 -0.15 0.02 -0.12 0.00 -0.03 0.01 -0.18 -0.07 21 8 0.08 -0.03 -0.04 -0.01 -0.01 0.00 -0.06 0.02 0.08 22 8 0.04 0.02 0.02 0.00 -0.01 0.00 -0.09 -0.04 -0.03 13 14 15 A A A Frequencies -- 434.6663 476.2830 548.3255 Red. masses -- 2.2880 2.8368 3.2012 Frc consts -- 0.2547 0.3791 0.5671 IR Inten -- 3.8627 6.0691 2.1460 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.30 0.35 -0.02 0.16 0.07 0.12 0.18 2 6 -0.05 -0.03 0.10 0.10 -0.03 0.05 0.17 0.11 0.14 3 1 -0.33 -0.22 0.05 0.12 -0.15 0.03 0.01 0.08 0.13 4 1 0.04 -0.01 0.29 -0.01 -0.22 -0.03 0.30 0.23 0.31 5 6 0.03 0.06 -0.12 -0.02 0.14 0.04 0.19 -0.03 -0.01 6 6 0.07 -0.02 0.08 -0.12 0.00 0.04 0.10 -0.11 -0.09 7 1 0.19 -0.33 0.06 -0.13 -0.14 0.02 0.06 0.01 -0.08 8 1 0.02 0.04 0.37 -0.27 0.03 0.17 0.10 -0.13 -0.19 9 6 0.07 0.03 0.04 -0.08 -0.08 -0.02 -0.06 -0.03 -0.02 10 1 0.14 0.03 0.05 -0.08 -0.04 -0.02 -0.17 -0.04 -0.03 11 1 0.07 0.02 0.02 -0.07 -0.09 -0.04 -0.14 -0.01 -0.01 12 6 0.03 0.01 -0.04 -0.04 -0.05 0.02 -0.09 0.02 0.03 13 1 0.00 -0.04 -0.17 0.05 0.00 0.17 -0.08 0.07 0.16 14 1 0.06 0.15 -0.04 -0.09 -0.20 0.02 -0.17 -0.13 0.02 15 6 -0.02 0.10 0.03 0.02 0.18 -0.08 -0.04 -0.04 0.01 16 1 -0.03 0.27 0.07 0.03 -0.03 -0.13 -0.17 0.04 0.00 17 1 -0.04 0.03 0.11 0.06 0.26 -0.19 -0.21 0.21 0.01 18 1 -0.03 0.00 0.11 0.04 0.29 -0.17 -0.17 -0.38 0.03 19 8 -0.02 -0.05 -0.15 0.01 -0.16 0.01 -0.15 0.02 -0.04 20 1 0.00 -0.07 -0.26 0.07 -0.22 -0.28 0.01 0.00 -0.02 21 8 -0.03 -0.01 0.05 0.00 0.03 -0.06 -0.07 0.01 -0.06 22 8 -0.07 -0.04 -0.03 0.09 0.05 0.04 0.05 0.02 0.03 16 17 18 A A A Frequencies -- 576.4213 767.4204 783.3210 Red. masses -- 3.5886 1.1527 3.5668 Frc consts -- 0.7025 0.4000 1.2895 IR Inten -- 3.8292 1.1268 2.6215 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.02 0.04 0.01 0.00 0.01 0.16 0.09 0.12 2 6 0.08 0.02 0.03 0.01 0.00 0.00 0.14 0.09 0.08 3 1 0.13 0.00 0.03 -0.02 0.00 0.00 0.13 0.07 0.08 4 1 0.03 -0.05 -0.02 0.02 0.01 0.03 0.16 0.10 0.11 5 6 0.01 0.04 0.04 0.01 0.00 0.00 -0.03 0.02 -0.01 6 6 -0.07 -0.10 -0.10 -0.03 -0.02 0.06 -0.19 0.17 0.08 7 1 -0.16 -0.10 -0.11 0.06 0.34 0.09 -0.29 -0.07 0.06 8 1 -0.11 -0.09 -0.07 -0.11 -0.08 -0.31 -0.26 0.22 0.30 9 6 -0.11 0.01 -0.05 -0.01 -0.04 0.05 -0.05 0.00 -0.02 10 1 -0.30 -0.01 -0.07 0.10 0.52 0.04 -0.02 -0.13 -0.01 11 1 -0.30 0.05 -0.02 0.00 -0.21 -0.48 0.07 0.04 0.13 12 6 0.09 0.18 0.06 -0.02 -0.02 0.02 0.00 -0.05 -0.02 13 1 -0.03 0.03 -0.32 0.13 -0.13 -0.23 0.01 -0.05 -0.04 14 1 0.22 0.54 0.06 -0.11 0.27 -0.01 0.10 -0.02 -0.01 15 6 0.00 0.06 -0.01 0.00 0.00 0.00 -0.01 -0.26 0.03 16 1 -0.04 -0.01 -0.04 -0.01 0.03 0.00 0.05 -0.28 0.04 17 1 -0.02 0.15 -0.06 -0.02 0.01 0.02 0.05 -0.39 0.06 18 1 -0.02 0.03 -0.04 -0.01 -0.05 0.01 0.03 -0.18 0.04 19 8 -0.04 -0.02 0.04 0.01 0.00 -0.04 0.03 0.03 -0.17 20 1 0.02 -0.04 -0.02 -0.01 0.01 -0.04 0.01 0.04 -0.15 21 8 0.21 -0.09 0.11 0.01 0.01 0.00 0.06 0.01 0.04 22 8 -0.14 -0.07 -0.07 0.01 0.01 0.00 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 866.4961 920.6741 947.1476 Red. masses -- 1.4309 2.3337 1.5829 Frc consts -- 0.6330 1.1655 0.8366 IR Inten -- 2.1975 8.7676 0.7608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.00 -0.25 -0.04 0.06 0.29 0.08 0.22 2 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.11 -0.08 0.04 -0.08 3 1 -0.04 -0.02 -0.01 -0.45 -0.15 -0.15 -0.27 -0.31 -0.15 4 1 0.02 0.00 0.03 0.23 0.17 0.25 -0.18 -0.25 -0.02 5 6 0.02 -0.02 0.01 0.14 -0.02 -0.06 0.05 0.08 0.03 6 6 -0.05 -0.05 0.11 -0.06 0.09 0.07 0.00 0.01 -0.01 7 1 -0.07 0.39 0.15 -0.22 0.06 0.06 -0.02 -0.03 -0.02 8 1 -0.05 -0.13 -0.33 -0.04 0.09 0.09 -0.07 0.02 0.03 9 6 0.00 0.01 -0.02 -0.07 0.01 -0.04 0.01 -0.02 0.00 10 1 0.31 -0.15 0.02 -0.08 -0.10 -0.04 -0.04 0.03 -0.01 11 1 -0.35 0.09 0.08 0.01 0.03 0.07 0.01 -0.02 -0.03 12 6 0.05 0.08 -0.05 -0.10 -0.09 -0.04 0.04 0.04 0.03 13 1 -0.16 0.24 0.33 -0.12 -0.11 -0.12 0.09 0.03 0.02 14 1 0.20 -0.37 -0.01 0.01 0.02 -0.03 -0.01 0.04 0.02 15 6 0.02 0.03 -0.01 0.07 0.03 -0.04 0.06 -0.08 0.09 16 1 -0.05 0.08 -0.01 -0.11 0.25 -0.01 -0.10 -0.44 -0.03 17 1 -0.04 0.09 0.01 -0.12 0.22 0.04 -0.07 0.39 -0.12 18 1 -0.02 -0.08 0.03 -0.06 -0.36 0.07 -0.10 -0.30 -0.13 19 8 0.02 0.00 -0.05 -0.01 -0.02 0.10 0.01 0.02 -0.01 20 1 0.00 0.01 -0.05 -0.02 -0.02 0.08 -0.01 0.01 -0.05 21 8 0.00 -0.02 0.01 0.09 0.02 0.06 -0.04 -0.01 -0.03 22 8 -0.02 -0.03 0.00 0.01 0.03 -0.02 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 959.9335 984.1595 1015.6970 Red. masses -- 2.9622 2.0690 1.3737 Frc consts -- 1.6082 1.1807 0.8350 IR Inten -- 23.3876 28.5195 2.3881 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.02 0.10 0.48 0.15 0.26 -0.13 0.01 0.11 2 6 0.07 0.00 -0.05 0.01 0.12 0.00 0.05 -0.01 -0.07 3 1 -0.26 -0.06 -0.07 -0.05 -0.21 -0.06 -0.32 -0.08 -0.09 4 1 0.26 0.18 0.23 -0.14 -0.23 -0.03 0.26 0.17 0.26 5 6 0.01 0.02 -0.12 -0.06 0.08 -0.12 -0.01 0.01 0.00 6 6 -0.06 0.07 0.00 0.02 -0.06 -0.03 0.06 0.01 0.01 7 1 -0.05 -0.05 -0.01 0.32 0.02 -0.01 0.18 0.01 0.01 8 1 -0.24 0.10 0.09 -0.06 -0.07 -0.12 -0.09 0.01 -0.01 9 6 0.00 -0.05 0.01 0.01 0.03 0.04 -0.02 -0.05 -0.02 10 1 -0.07 0.12 -0.01 0.23 0.03 0.06 0.06 -0.01 -0.02 11 1 -0.01 -0.08 -0.09 -0.12 0.02 -0.04 -0.15 -0.06 -0.09 12 6 0.20 0.13 0.09 -0.07 -0.03 -0.08 -0.04 0.03 -0.02 13 1 0.37 0.13 0.13 -0.22 0.03 0.05 -0.12 0.06 0.05 14 1 0.06 0.04 0.07 0.03 -0.16 -0.05 0.00 -0.05 0.00 15 6 -0.03 -0.04 -0.08 -0.03 -0.09 -0.05 -0.09 0.01 0.08 16 1 0.06 0.32 0.03 0.03 0.16 0.02 0.15 -0.42 0.01 17 1 0.03 -0.39 0.13 0.01 -0.35 0.11 0.16 -0.11 -0.14 18 1 0.05 -0.01 0.14 0.03 -0.07 0.10 0.06 0.51 -0.16 19 8 0.00 -0.02 0.14 0.00 -0.02 0.12 0.01 0.01 0.00 20 1 -0.01 -0.05 0.02 0.01 -0.06 -0.06 -0.02 0.03 0.12 21 8 -0.13 -0.04 -0.11 0.05 0.02 0.05 0.03 0.00 0.02 22 8 -0.02 -0.05 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1069.3085 1071.2071 1098.8328 Red. masses -- 2.7752 2.3789 1.6522 Frc consts -- 1.8696 1.6084 1.1753 IR Inten -- 5.3750 8.0920 6.5763 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.03 -0.06 -0.13 -0.08 -0.22 0.26 0.10 0.21 2 6 -0.02 -0.02 -0.01 -0.08 -0.04 0.05 0.00 0.08 -0.04 3 1 -0.01 0.02 0.00 0.21 0.13 0.08 -0.14 -0.18 -0.08 4 1 -0.02 0.01 -0.03 -0.18 -0.04 -0.21 -0.05 -0.13 0.06 5 6 0.02 0.06 0.03 0.05 0.09 0.01 -0.04 -0.04 0.04 6 6 -0.03 -0.02 0.00 0.17 0.13 0.07 0.08 -0.02 0.12 7 1 -0.29 0.01 -0.01 0.43 0.04 0.08 -0.23 0.24 0.13 8 1 -0.22 -0.02 -0.06 0.02 0.15 0.15 0.48 -0.08 -0.10 9 6 0.23 -0.14 -0.09 -0.13 -0.14 -0.09 -0.04 -0.01 -0.11 10 1 0.31 -0.24 -0.08 -0.14 -0.02 -0.09 -0.31 -0.22 -0.13 11 1 0.34 -0.12 0.02 -0.36 -0.15 -0.21 0.07 0.05 0.13 12 6 -0.18 0.16 0.11 -0.02 0.04 -0.01 0.00 -0.02 0.07 13 1 -0.34 0.13 0.01 -0.01 0.07 0.06 0.09 -0.12 -0.14 14 1 -0.25 0.27 0.11 0.08 -0.06 0.01 0.01 0.19 0.06 15 6 -0.01 -0.03 -0.04 0.01 -0.06 -0.02 -0.04 0.01 -0.04 16 1 0.02 0.13 0.01 0.00 0.06 0.01 0.05 0.16 0.01 17 1 -0.01 -0.17 0.08 -0.02 -0.11 0.06 0.02 -0.20 0.06 18 1 0.01 -0.07 0.08 0.01 -0.14 0.07 0.04 0.13 0.06 19 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.03 20 1 0.01 -0.04 -0.23 0.03 -0.06 -0.35 0.00 0.01 0.05 21 8 0.02 -0.01 0.00 0.02 -0.01 0.01 -0.02 -0.01 -0.02 22 8 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1149.9019 1209.8159 1232.8349 Red. masses -- 1.7075 2.0214 2.0862 Frc consts -- 1.3303 1.7432 1.8682 IR Inten -- 28.6625 8.7431 23.2303 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.07 -0.11 0.05 0.03 0.07 -0.09 -0.02 0.00 2 6 0.00 -0.06 -0.03 -0.02 0.02 -0.04 0.06 -0.03 0.02 3 1 -0.11 0.03 -0.02 -0.12 -0.12 -0.06 0.04 0.14 0.05 4 1 0.06 0.08 0.00 -0.05 -0.10 0.01 0.18 0.18 0.10 5 6 0.06 0.14 0.05 0.05 -0.02 0.12 -0.16 0.03 -0.10 6 6 0.00 -0.10 -0.01 0.02 0.02 -0.04 -0.02 -0.04 0.04 7 1 -0.22 0.08 0.00 -0.36 -0.08 -0.06 0.23 0.07 0.05 8 1 0.00 -0.12 -0.15 0.15 0.04 0.12 0.39 -0.08 -0.10 9 6 0.00 0.10 0.03 0.00 -0.04 0.08 -0.02 0.00 -0.05 10 1 -0.18 -0.01 0.01 -0.19 0.20 0.05 0.04 -0.12 -0.05 11 1 -0.04 0.13 0.11 0.11 -0.13 -0.14 0.32 -0.01 0.07 12 6 0.04 -0.07 -0.01 -0.03 0.05 -0.13 -0.05 0.03 -0.01 13 1 0.01 -0.10 -0.08 0.34 0.21 0.28 0.41 0.05 0.10 14 1 0.00 0.01 -0.02 -0.37 -0.25 -0.16 -0.12 0.04 -0.02 15 6 -0.04 -0.05 0.00 -0.03 0.00 -0.05 0.06 0.00 0.05 16 1 0.09 -0.08 0.03 0.08 0.19 0.02 -0.15 -0.17 -0.03 17 1 0.05 -0.22 0.02 0.00 -0.17 0.06 -0.03 0.23 -0.03 18 1 0.03 0.10 0.04 0.05 0.08 0.11 -0.07 -0.19 -0.12 19 8 0.00 0.04 0.03 0.00 0.00 -0.03 0.01 0.02 0.04 20 1 0.04 -0.12 -0.75 0.00 0.01 -0.02 0.02 -0.05 -0.30 21 8 -0.02 0.00 0.00 0.07 0.08 0.02 0.06 0.09 -0.04 22 8 0.01 0.01 0.00 -0.05 -0.10 0.05 -0.04 -0.10 0.05 31 32 33 A A A Frequencies -- 1252.3830 1275.6514 1290.9817 Red. masses -- 2.5785 2.0592 1.4278 Frc consts -- 2.3828 1.9743 1.4020 IR Inten -- 15.8236 42.2431 18.2478 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.02 -0.20 -0.07 0.01 0.06 0.05 0.00 -0.04 2 6 -0.08 0.02 0.07 0.00 0.00 -0.04 -0.02 0.02 0.00 3 1 0.26 -0.02 0.06 -0.13 -0.05 -0.05 0.01 -0.08 -0.02 4 1 -0.25 -0.11 -0.25 0.01 -0.05 0.05 -0.06 -0.06 -0.04 5 6 0.21 -0.02 -0.19 0.01 0.02 0.14 0.10 -0.04 0.00 6 6 -0.03 -0.01 0.08 0.00 0.00 -0.05 -0.07 0.01 -0.03 7 1 -0.16 0.16 0.08 0.36 -0.07 -0.04 0.03 -0.05 -0.03 8 1 -0.35 -0.02 -0.10 -0.26 0.03 0.03 0.44 0.00 0.07 9 6 0.02 0.05 -0.05 -0.02 0.06 -0.03 -0.11 -0.02 0.02 10 1 -0.12 -0.13 -0.06 0.48 -0.14 0.03 0.56 0.03 0.08 11 1 0.01 0.10 0.11 -0.29 0.13 0.08 0.40 -0.10 0.00 12 6 -0.03 -0.02 0.01 -0.04 -0.07 0.08 -0.03 0.04 0.01 13 1 0.22 -0.03 0.00 0.12 -0.16 -0.12 0.15 0.03 0.02 14 1 -0.08 0.10 0.00 0.34 0.25 0.12 0.36 -0.02 0.07 15 6 -0.08 0.01 0.06 0.00 -0.01 -0.05 -0.04 0.01 0.01 16 1 0.16 -0.22 0.03 0.02 0.15 0.00 0.10 -0.02 0.03 17 1 0.17 -0.09 -0.16 -0.06 -0.09 0.10 0.08 -0.07 -0.07 18 1 0.00 0.29 -0.11 0.05 -0.02 0.13 0.00 0.13 -0.02 19 8 -0.02 -0.01 0.03 0.00 -0.01 -0.04 -0.01 0.02 0.02 20 1 -0.01 0.02 0.22 -0.01 0.03 0.15 0.01 -0.03 -0.23 21 8 0.04 0.08 -0.04 0.03 0.11 -0.09 -0.01 -0.04 0.00 22 8 -0.03 -0.08 0.05 -0.03 -0.10 0.06 0.01 0.03 -0.02 34 35 36 A A A Frequencies -- 1330.1221 1336.6093 1380.2803 Red. masses -- 1.4025 1.1144 1.4453 Frc consts -- 1.4619 1.1730 1.6224 IR Inten -- 7.4923 9.2062 11.4475 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.01 -0.01 -0.05 -0.01 0.00 -0.13 -0.04 -0.08 2 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.03 -0.03 0.03 3 1 -0.05 0.00 -0.01 -0.03 0.01 0.00 -0.16 0.11 0.04 4 1 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.04 0.05 -0.21 5 6 0.03 0.05 0.05 0.01 0.04 0.03 -0.03 0.14 -0.04 6 6 -0.02 -0.04 0.02 0.00 -0.04 0.03 0.08 -0.03 -0.01 7 1 0.45 0.06 0.05 0.22 0.07 0.05 -0.51 0.07 -0.03 8 1 -0.25 -0.04 -0.07 -0.20 -0.05 -0.06 0.11 -0.01 0.04 9 6 -0.04 0.05 -0.07 -0.02 0.00 0.02 -0.04 0.01 0.03 10 1 0.07 -0.13 -0.05 -0.43 0.08 -0.02 0.22 0.00 0.06 11 1 0.29 0.08 0.16 0.57 -0.09 0.01 -0.04 -0.02 -0.05 12 6 0.00 0.02 -0.01 -0.01 0.03 -0.04 -0.04 0.00 0.00 13 1 0.49 0.02 0.04 -0.25 0.08 0.05 0.21 -0.01 0.01 14 1 -0.46 -0.07 -0.08 0.51 -0.06 0.04 0.20 -0.02 0.04 15 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.02 -0.01 16 1 0.04 0.00 -0.01 0.03 0.00 -0.01 -0.02 -0.26 -0.08 17 1 -0.01 -0.09 0.05 0.00 -0.06 0.03 0.05 -0.23 0.13 18 1 0.01 -0.05 0.08 -0.01 -0.07 0.04 -0.08 -0.26 0.06 19 8 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.02 20 1 -0.01 0.03 0.23 0.00 0.02 0.15 -0.02 0.06 0.46 21 8 -0.01 -0.07 0.06 0.00 0.02 -0.03 0.00 -0.02 0.00 22 8 0.01 0.05 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 37 38 39 A A A Frequencies -- 1394.2340 1416.3120 1420.0019 Red. masses -- 1.3487 1.4013 1.5100 Frc consts -- 1.5447 1.6561 1.7940 IR Inten -- 8.7245 27.1227 3.6978 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.02 0.08 0.41 -0.01 0.29 0.07 0.00 0.02 2 6 -0.01 0.00 -0.01 -0.11 -0.08 -0.06 -0.02 -0.01 -0.01 3 1 0.11 0.03 0.00 0.44 0.34 0.05 0.10 0.00 -0.01 4 1 0.05 0.02 0.10 0.23 0.36 0.31 0.04 0.04 0.09 5 6 -0.04 -0.04 -0.01 0.03 0.09 0.01 0.03 -0.01 0.01 6 6 0.09 -0.01 0.00 -0.01 -0.02 -0.01 -0.10 0.02 0.00 7 1 -0.25 0.02 -0.01 -0.04 0.04 0.00 0.25 -0.07 0.01 8 1 -0.43 0.02 -0.01 0.16 -0.02 0.03 0.27 0.00 -0.03 9 6 0.00 0.03 0.01 -0.01 0.00 0.00 0.13 0.00 0.02 10 1 -0.01 -0.04 0.01 0.06 0.02 0.01 -0.36 -0.01 -0.04 11 1 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.40 0.04 -0.09 12 6 -0.09 0.02 -0.01 0.02 0.00 0.00 -0.10 0.01 -0.01 13 1 0.52 0.01 0.05 -0.09 0.00 -0.01 0.43 -0.01 0.02 14 1 0.37 -0.05 0.06 -0.05 0.00 -0.01 0.34 -0.06 0.06 15 6 0.02 -0.06 0.01 -0.01 -0.04 -0.01 -0.01 0.06 -0.01 16 1 -0.10 0.27 0.06 0.07 0.09 0.04 0.08 -0.26 -0.07 17 1 -0.10 0.26 -0.08 -0.03 0.05 -0.05 0.06 -0.19 0.10 18 1 0.09 0.23 -0.11 0.05 0.06 0.05 -0.06 -0.18 0.13 19 8 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 20 1 0.01 -0.02 -0.15 -0.02 0.03 0.21 0.00 0.00 -0.03 21 8 -0.01 -0.04 0.02 0.00 0.01 0.00 -0.01 -0.03 0.01 22 8 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1435.2571 1479.9152 1489.3225 Red. masses -- 1.4072 1.0667 1.0911 Frc consts -- 1.7079 1.3765 1.4259 IR Inten -- 12.0295 0.6109 1.9687 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.03 0.12 -0.05 0.03 0.27 0.09 -0.02 -0.12 2 6 -0.04 0.01 -0.03 0.02 -0.01 -0.01 -0.01 0.00 0.01 3 1 0.30 -0.02 -0.02 -0.12 0.29 0.04 -0.03 -0.09 -0.01 4 1 0.09 -0.02 0.29 -0.08 -0.08 -0.16 0.03 0.11 -0.02 5 6 -0.02 -0.09 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 6 6 0.07 0.01 0.01 0.01 0.04 0.04 -0.01 0.01 0.01 7 1 -0.15 -0.09 -0.02 -0.05 -0.41 -0.02 0.01 -0.15 -0.01 8 1 -0.38 0.01 -0.09 -0.02 -0.06 -0.41 0.03 -0.02 -0.15 9 6 -0.05 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 10 1 0.13 -0.02 0.01 0.02 0.09 0.00 -0.01 -0.12 0.01 11 1 0.15 0.00 0.03 -0.01 0.03 0.09 0.00 -0.03 -0.11 12 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 -0.04 13 1 -0.04 0.01 0.01 0.02 0.02 0.06 -0.02 0.22 0.61 14 1 -0.06 0.02 -0.01 0.01 0.06 0.00 0.03 0.62 -0.06 15 6 0.01 0.12 -0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.01 16 1 -0.02 -0.40 -0.14 0.45 0.01 0.08 -0.14 -0.03 -0.04 17 1 0.10 -0.31 0.20 0.05 0.19 -0.24 -0.09 -0.02 0.13 18 1 -0.14 -0.33 0.08 0.00 -0.14 0.28 0.05 0.10 -0.02 19 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.04 -0.25 0.00 0.00 -0.02 0.00 0.00 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1490.5183 1497.7856 1507.1023 Red. masses -- 1.0557 1.0751 1.0884 Frc consts -- 1.3819 1.4210 1.4566 IR Inten -- 0.7284 0.8863 4.1645 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.05 -0.31 0.21 -0.03 -0.20 -0.29 -0.02 -0.33 2 6 -0.02 0.00 0.03 0.00 0.00 0.02 -0.01 0.04 0.00 3 1 -0.12 -0.21 -0.02 -0.12 -0.14 -0.01 0.38 -0.44 -0.07 4 1 0.08 0.33 -0.11 0.06 0.24 -0.08 0.08 -0.22 0.45 5 6 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.02 0.06 -0.01 6 6 0.01 0.02 0.02 0.01 -0.03 -0.03 0.01 0.00 0.01 7 1 -0.02 -0.29 -0.01 0.01 0.36 0.02 -0.07 -0.10 -0.01 8 1 -0.01 -0.05 -0.28 -0.09 0.06 0.36 0.08 -0.02 -0.11 9 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 10 1 0.02 0.19 -0.01 0.00 -0.10 0.00 0.03 0.15 0.00 11 1 0.03 0.05 0.18 0.02 -0.03 -0.09 -0.03 0.04 0.13 12 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.07 -0.20 -0.01 0.03 0.08 0.01 0.01 0.03 14 1 0.00 -0.21 0.02 -0.01 0.08 -0.01 0.01 0.03 0.00 15 6 0.02 -0.01 -0.03 -0.03 0.01 -0.02 -0.01 -0.03 0.00 16 1 -0.11 -0.17 -0.08 0.46 -0.11 0.04 0.21 0.06 0.06 17 1 -0.28 0.08 0.27 -0.05 0.22 -0.14 0.02 0.12 -0.14 18 1 0.15 0.20 0.20 0.05 -0.13 0.42 0.01 -0.06 0.11 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.02 -0.01 -0.08 -0.01 0.02 0.13 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1515.9461 1518.5295 3016.9355 Red. masses -- 1.0876 1.0634 1.0642 Frc consts -- 1.4726 1.4447 5.7070 IR Inten -- 11.6779 3.1172 27.3837 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.03 0.20 0.26 -0.03 -0.19 0.00 -0.09 0.01 2 6 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.00 3 1 0.02 0.17 0.02 -0.14 -0.11 -0.02 0.00 0.01 -0.05 4 1 -0.06 -0.16 -0.01 0.07 0.29 -0.10 -0.03 0.02 0.02 5 6 0.01 -0.01 -0.02 -0.02 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.07 -0.02 7 1 0.00 0.24 0.01 0.03 -0.02 0.00 -0.02 -0.06 0.41 8 1 0.00 0.04 0.23 -0.06 0.00 -0.01 0.04 0.88 -0.19 9 6 0.01 -0.06 -0.04 0.00 -0.03 -0.02 0.00 0.00 0.00 10 1 0.02 0.54 -0.04 0.01 0.32 -0.02 0.00 0.00 -0.02 11 1 -0.05 0.15 0.51 -0.05 0.10 0.32 -0.01 -0.06 0.02 12 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.06 0.16 0.03 0.02 0.06 0.00 -0.02 0.01 14 1 0.04 0.15 -0.01 0.03 0.06 0.00 0.00 0.00 -0.02 15 6 0.01 0.00 -0.01 -0.01 0.02 0.03 0.00 0.00 0.00 16 1 -0.06 -0.15 -0.06 0.01 0.24 0.08 0.00 0.00 -0.02 17 1 -0.17 0.05 0.17 0.36 -0.18 -0.28 0.01 0.01 0.01 18 1 0.09 0.12 0.13 -0.22 -0.25 -0.34 -0.02 0.01 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3039.0265 3059.0699 3068.3716 Red. masses -- 1.0380 1.0365 1.0887 Frc consts -- 5.6484 5.7147 6.0391 IR Inten -- 26.6447 9.0539 13.4209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.72 -0.10 0.00 0.07 -0.01 0.00 0.06 -0.01 2 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.03 -0.10 0.48 0.00 -0.01 0.04 0.00 0.01 -0.05 4 1 0.39 -0.18 -0.17 0.04 -0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.07 7 1 0.00 -0.01 0.03 0.00 0.00 -0.05 -0.04 -0.07 0.78 8 1 0.00 0.09 -0.02 0.00 0.07 -0.01 -0.01 -0.35 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 -0.38 11 1 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.02 -0.13 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.16 -0.07 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.22 15 6 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 16 1 0.01 0.01 -0.06 -0.11 -0.14 0.62 -0.01 -0.01 0.04 17 1 0.03 0.02 0.03 -0.35 -0.21 -0.29 -0.03 -0.02 -0.03 18 1 -0.05 0.02 0.01 0.50 -0.19 -0.15 0.05 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3069.1487 3076.3408 3111.6327 Red. masses -- 1.0657 1.0578 1.0990 Frc consts -- 5.9145 5.8982 6.2696 IR Inten -- 7.1000 29.8068 26.8422 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.65 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.05 3 1 0.00 0.00 0.03 0.00 0.00 0.00 0.04 0.10 -0.61 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.35 0.13 0.15 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.02 0.04 -0.40 0.00 -0.01 0.11 0.00 0.00 -0.04 8 1 0.01 0.16 -0.03 0.00 0.02 -0.01 0.00 0.03 -0.01 9 6 0.00 0.04 0.02 0.00 -0.04 -0.03 0.00 0.01 -0.01 10 1 0.04 0.00 -0.37 -0.06 0.00 0.52 -0.01 0.00 0.09 11 1 -0.06 -0.41 0.15 0.07 0.47 -0.17 -0.01 -0.08 0.03 12 6 0.01 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.00 0.00 13 1 0.02 0.41 -0.18 0.02 0.41 -0.18 0.00 0.04 -0.02 14 1 -0.07 0.01 0.51 -0.07 0.01 0.50 0.00 0.00 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 17 1 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 18 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 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 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3118.0314 3132.3717 3137.8003 Red. masses -- 1.1053 1.1030 1.1023 Frc consts -- 6.3310 6.3765 6.3947 IR Inten -- 3.4898 0.8269 37.6226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.09 -0.01 -0.01 -0.07 0.02 -0.01 -0.05 0.01 2 6 0.00 -0.01 0.00 -0.05 0.02 0.06 -0.03 0.01 0.04 3 1 0.00 0.01 -0.07 0.02 0.09 -0.47 0.01 0.07 -0.36 4 1 -0.06 0.02 0.02 0.55 -0.24 -0.22 0.40 -0.17 -0.16 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 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.03 8 1 0.01 0.08 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.01 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.02 -0.52 0.00 0.00 0.00 0.00 0.00 0.02 11 1 0.08 0.55 -0.18 0.00 0.00 0.00 -0.01 -0.04 0.01 12 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.02 -0.40 0.17 0.00 -0.01 0.00 0.00 -0.07 0.03 14 1 -0.05 0.02 0.37 0.00 0.00 0.01 -0.01 0.00 0.06 15 6 0.01 0.00 0.00 0.03 -0.01 -0.04 -0.04 0.01 0.06 16 1 0.00 0.01 -0.02 -0.07 -0.09 0.39 0.09 0.13 -0.54 17 1 -0.03 -0.02 -0.02 0.05 0.02 0.02 -0.08 -0.04 -0.04 18 1 -0.04 0.02 0.01 -0.38 0.15 0.10 0.50 -0.20 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.3538 3145.1609 3882.2995 Red. masses -- 1.1088 1.1025 1.0661 Frc consts -- 6.4428 6.4256 9.4676 IR Inten -- 29.4148 16.7562 18.7515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.03 -0.01 -0.01 0.03 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 0.05 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 10 1 0.04 -0.01 -0.37 0.01 -0.01 -0.12 0.00 0.00 0.00 11 1 0.05 0.36 -0.12 0.02 0.16 -0.05 0.00 0.00 0.00 12 6 -0.01 -0.04 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.02 0.54 -0.22 0.00 0.14 -0.06 0.00 0.00 0.00 14 1 0.08 -0.03 -0.50 0.02 -0.01 -0.12 0.00 0.00 0.00 15 6 0.02 0.00 0.02 -0.07 -0.01 -0.05 0.00 0.00 0.00 16 1 0.03 0.03 -0.13 -0.06 -0.06 0.25 0.00 0.00 0.00 17 1 -0.17 -0.11 -0.14 0.56 0.36 0.46 0.00 0.00 0.00 18 1 -0.07 0.03 0.02 0.37 -0.16 -0.12 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.97 0.19 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.291252812.248022890.75280 X 0.99994 -0.00718 0.00827 Y 0.00695 0.99958 0.02825 Z -0.00847 -0.02819 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17278 0.03080 0.02996 Rotational constants (GHZ): 3.60018 0.64174 0.62432 Zero-point vibrational energy 501013.6 (Joules/Mol) 119.74512 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.26 92.49 146.14 191.50 228.42 (Kelvin) 324.21 379.79 406.69 421.76 429.77 509.71 573.15 625.39 685.26 788.92 829.34 1104.15 1127.02 1246.69 1324.64 1362.73 1381.13 1415.98 1461.36 1538.49 1541.23 1580.97 1654.45 1740.65 1773.77 1801.90 1835.38 1857.43 1913.75 1923.08 1985.91 2005.99 2037.75 2043.06 2065.01 2129.27 2142.80 2144.52 2154.98 2168.38 2181.11 2184.82 4340.69 4372.48 4401.31 4414.70 4415.81 4426.16 4476.94 4486.15 4506.78 4514.59 4518.26 4525.18 5585.76 Zero-point correction= 0.190826 (Hartree/Particle) Thermal correction to Energy= 0.201872 Thermal correction to Enthalpy= 0.202816 Thermal correction to Gibbs Free Energy= 0.153271 Sum of electronic and zero-point Energies= -461.854980 Sum of electronic and thermal Energies= -461.843934 Sum of electronic and thermal Enthalpies= -461.842990 Sum of electronic and thermal Free Energies= -461.892535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.677 39.575 104.276 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.790 Vibrational 124.899 33.613 32.539 Vibration 1 0.595 1.978 4.864 Vibration 2 0.597 1.971 4.321 Vibration 3 0.604 1.948 3.424 Vibration 4 0.613 1.920 2.901 Vibration 5 0.621 1.893 2.565 Vibration 6 0.650 1.802 1.916 Vibration 7 0.671 1.739 1.635 Vibration 8 0.682 1.706 1.518 Vibration 9 0.688 1.687 1.456 Vibration 10 0.692 1.676 1.424 Vibration 11 0.730 1.567 1.147 Vibration 12 0.765 1.474 0.969 Vibration 13 0.795 1.395 0.844 Vibration 14 0.833 1.303 0.720 Vibration 15 0.904 1.143 0.548 Vibration 16 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.316409D-70 -70.499751 -162.331676 Total V=0 0.187899D+18 17.273925 39.774683 Vib (Bot) 0.362776D-84 -84.440361 -194.431116 Vib (Bot) 1 0.423369D+01 0.626719 1.443074 Vib (Bot) 2 0.321087D+01 0.506622 1.166541 Vib (Bot) 3 0.201989D+01 0.305328 0.703044 Vib (Bot) 4 0.153044D+01 0.184815 0.425553 Vib (Bot) 5 0.127389D+01 0.105131 0.242073 Vib (Bot) 6 0.875840D+00 -0.057575 -0.132572 Vib (Bot) 7 0.734380D+00 -0.134079 -0.308729 Vib (Bot) 8 0.679225D+00 -0.167986 -0.386803 Vib (Bot) 9 0.651239D+00 -0.186260 -0.428879 Vib (Bot) 10 0.637124D+00 -0.195776 -0.450790 Vib (Bot) 11 0.519342D+00 -0.284546 -0.655192 Vib (Bot) 12 0.447962D+00 -0.348759 -0.803047 Vib (Bot) 13 0.399393D+00 -0.398600 -0.917809 Vib (Bot) 14 0.352267D+00 -0.453128 -1.043366 Vib (Bot) 15 0.286663D+00 -0.542628 -1.249448 Vib (Bot) 16 0.265306D+00 -0.576253 -1.326872 Vib (V=0) 0.215435D+04 3.333316 7.675243 Vib (V=0) 1 0.476311D+01 0.677891 1.560902 Vib (V=0) 2 0.374956D+01 0.573981 1.321639 Vib (V=0) 3 0.258086D+01 0.411764 0.948121 Vib (V=0) 4 0.211004D+01 0.324291 0.746708 Vib (V=0) 5 0.186850D+01 0.271493 0.625135 Vib (V=0) 6 0.150851D+01 0.178549 0.411123 Vib (V=0) 7 0.138843D+01 0.142525 0.328176 Vib (V=0) 8 0.134341D+01 0.128210 0.295214 Vib (V=0) 9 0.132104D+01 0.120917 0.278422 Vib (V=0) 10 0.130989D+01 0.117236 0.269946 Vib (V=0) 11 0.122091D+01 0.086685 0.199600 Vib (V=0) 12 0.117132D+01 0.068675 0.158131 Vib (V=0) 13 0.113993D+01 0.056879 0.130970 Vib (V=0) 14 0.111163D+01 0.045961 0.105828 Vib (V=0) 15 0.107635D+01 0.031952 0.073573 Vib (V=0) 16 0.106603D+01 0.027768 0.063939 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.722643D+06 5.858924 13.490671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000434 -0.000004494 0.000000911 2 6 0.000002723 0.000001974 0.000004434 3 1 -0.000000355 -0.000000480 -0.000005192 4 1 -0.000002288 0.000001159 0.000001795 5 6 0.000010283 -0.000001228 -0.000021253 6 6 -0.000013008 0.000004828 0.000007388 7 1 0.000000920 -0.000002273 -0.000006245 8 1 -0.000000636 -0.000006062 -0.000000401 9 6 0.000010262 -0.000001929 0.000000287 10 1 0.000000950 0.000002838 0.000006346 11 1 -0.000001368 0.000006677 -0.000001429 12 6 -0.000016473 -0.000016044 -0.000005128 13 1 0.000000842 -0.000002412 0.000000161 14 1 0.000002768 0.000001977 -0.000004863 15 6 -0.000000222 -0.000006686 0.000006036 16 1 0.000000164 0.000000872 -0.000006187 17 1 0.000003328 0.000002792 0.000000898 18 1 -0.000003851 0.000001999 0.000000199 19 8 -0.000008742 0.000011104 0.000013836 20 1 0.000005317 -0.000009222 0.000001089 21 8 0.000017427 0.000048769 -0.000011723 22 8 -0.000007607 -0.000034157 0.000019041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048769 RMS 0.000010190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040151 RMS 0.000005217 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00187 0.00217 0.00276 0.00289 0.00351 Eigenvalues --- 0.00442 0.00457 0.03383 0.03819 0.03848 Eigenvalues --- 0.03947 0.04315 0.04448 0.04494 0.04551 Eigenvalues --- 0.04562 0.04623 0.05744 0.06637 0.06736 Eigenvalues --- 0.07158 0.07562 0.09586 0.09933 0.12120 Eigenvalues --- 0.12165 0.12547 0.12990 0.13423 0.14125 Eigenvalues --- 0.14285 0.14987 0.16256 0.16390 0.18161 Eigenvalues --- 0.19086 0.21231 0.23166 0.26451 0.27553 Eigenvalues --- 0.28350 0.29401 0.30303 0.32052 0.32591 Eigenvalues --- 0.33073 0.33478 0.33538 0.33847 0.34097 Eigenvalues --- 0.34204 0.34333 0.34443 0.34569 0.34673 Eigenvalues --- 0.34945 0.35141 0.37104 0.53868 0.54258 Angle between quadratic step and forces= 77.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024552 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06517 0.00000 0.00000 0.00001 0.00001 2.06517 R2 2.06055 0.00001 0.00000 0.00002 0.00002 2.06057 R3 2.05884 0.00000 0.00000 0.00001 0.00001 2.05884 R4 2.88429 0.00000 0.00000 0.00000 0.00000 2.88429 R5 2.90520 -0.00001 0.00000 -0.00004 -0.00004 2.90516 R6 2.87549 0.00000 0.00000 -0.00001 -0.00001 2.87548 R7 2.69841 0.00001 0.00000 0.00006 0.00006 2.69847 R8 2.06631 0.00001 0.00000 0.00002 0.00002 2.06632 R9 2.07134 0.00001 0.00000 0.00002 0.00002 2.07136 R10 2.87952 0.00001 0.00000 0.00003 0.00003 2.87955 R11 2.06091 0.00001 0.00000 0.00002 0.00002 2.06093 R12 2.05994 0.00001 0.00000 0.00002 0.00002 2.05996 R13 2.86016 0.00000 0.00000 -0.00001 -0.00001 2.86015 R14 2.05970 0.00000 0.00000 0.00000 0.00000 2.05971 R15 2.06028 0.00001 0.00000 0.00001 0.00001 2.06029 R16 2.73136 0.00002 0.00000 0.00008 0.00008 2.73144 R17 2.06024 0.00001 0.00000 0.00002 0.00002 2.06026 R18 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 R19 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R20 1.81110 0.00001 0.00000 0.00002 0.00002 1.81113 R21 2.45973 -0.00004 0.00000 -0.00009 -0.00009 2.45964 A1 1.88127 0.00000 0.00000 0.00001 0.00001 1.88128 A2 1.89282 0.00000 0.00000 -0.00002 -0.00002 1.89281 A3 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A4 1.89520 0.00000 0.00000 0.00001 0.00001 1.89521 A5 1.93826 0.00000 0.00000 0.00002 0.00002 1.93828 A6 1.92090 0.00000 0.00000 -0.00002 -0.00002 1.92087 A7 1.91054 0.00000 0.00000 0.00002 0.00002 1.91056 A8 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A9 1.91439 0.00000 0.00000 -0.00003 -0.00003 1.91435 A10 1.95317 0.00000 0.00000 0.00004 0.00004 1.95321 A11 1.91755 0.00000 0.00000 0.00002 0.00002 1.91757 A12 1.83970 0.00000 0.00000 -0.00004 -0.00004 1.83965 A13 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A14 1.87629 0.00000 0.00000 0.00002 0.00002 1.87631 A15 2.00151 0.00000 0.00000 0.00002 0.00002 2.00153 A16 1.85411 0.00000 0.00000 -0.00005 -0.00005 1.85406 A17 1.91650 0.00000 0.00000 0.00000 0.00000 1.91649 A18 1.91138 0.00000 0.00000 0.00001 0.00001 1.91139 A19 1.91632 0.00000 0.00000 0.00002 0.00002 1.91633 A20 1.92955 0.00000 0.00000 -0.00002 -0.00002 1.92953 A21 1.93627 0.00000 0.00000 0.00004 0.00004 1.93631 A22 1.88016 0.00000 0.00000 -0.00004 -0.00004 1.88012 A23 1.91309 0.00000 0.00000 -0.00002 -0.00002 1.91308 A24 1.88738 0.00000 0.00000 0.00001 0.00001 1.88738 A25 1.95315 0.00000 0.00000 0.00004 0.00004 1.95319 A26 1.95651 0.00000 0.00000 0.00004 0.00004 1.95656 A27 1.94505 -0.00001 0.00000 -0.00013 -0.00013 1.94492 A28 1.91384 0.00000 0.00000 0.00004 0.00004 1.91388 A29 1.81498 0.00000 0.00000 0.00003 0.00003 1.81501 A30 1.87359 0.00000 0.00000 -0.00003 -0.00003 1.87356 A31 1.93075 0.00000 0.00000 -0.00001 -0.00001 1.93074 A32 1.93384 0.00000 0.00000 0.00002 0.00002 1.93387 A33 1.91884 0.00000 0.00000 -0.00001 -0.00001 1.91884 A34 1.89755 0.00000 0.00000 0.00000 0.00000 1.89755 A35 1.89709 0.00000 0.00000 -0.00002 -0.00002 1.89708 A36 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A37 1.89746 0.00000 0.00000 -0.00003 -0.00003 1.89743 A38 1.94731 0.00001 0.00000 0.00003 0.00003 1.94733 D1 0.98996 0.00000 0.00000 0.00003 0.00003 0.98999 D2 -3.13532 0.00000 0.00000 0.00009 0.00009 -3.13523 D3 -1.11519 0.00000 0.00000 0.00002 0.00002 -1.11518 D4 -1.10047 0.00000 0.00000 0.00001 0.00001 -1.10046 D5 1.05743 0.00000 0.00000 0.00007 0.00007 1.05750 D6 3.07756 0.00000 0.00000 -0.00001 -0.00001 3.07756 D7 3.08351 0.00000 0.00000 0.00000 0.00000 3.08351 D8 -1.04178 0.00000 0.00000 0.00006 0.00006 -1.04172 D9 0.97835 0.00000 0.00000 -0.00001 -0.00001 0.97834 D10 0.96969 0.00000 0.00000 0.00000 0.00000 0.96968 D11 -1.03078 0.00000 0.00000 0.00004 0.00004 -1.03074 D12 3.12257 0.00000 0.00000 0.00001 0.00001 3.12258 D13 -1.17293 0.00000 0.00000 -0.00004 -0.00004 -1.17298 D14 3.10978 0.00000 0.00000 0.00000 0.00000 3.10978 D15 0.97995 0.00000 0.00000 -0.00003 -0.00003 0.97992 D16 3.07292 0.00000 0.00000 -0.00002 -0.00002 3.07289 D17 1.07245 0.00000 0.00000 0.00002 0.00002 1.07247 D18 -1.05738 0.00000 0.00000 -0.00001 -0.00001 -1.05740 D19 -1.16285 0.00000 0.00000 0.00020 0.00020 -1.16265 D20 3.01456 0.00000 0.00000 0.00018 0.00018 3.01474 D21 0.93256 0.00000 0.00000 0.00017 0.00017 0.93272 D22 0.97020 0.00000 0.00000 0.00025 0.00025 0.97044 D23 -1.13558 0.00000 0.00000 0.00023 0.00023 -1.13535 D24 3.06560 0.00000 0.00000 0.00022 0.00022 3.06582 D25 3.05398 0.00000 0.00000 0.00026 0.00026 3.05424 D26 0.94820 0.00000 0.00000 0.00025 0.00025 0.94845 D27 -1.13380 0.00000 0.00000 0.00023 0.00023 -1.13357 D28 0.90799 0.00000 0.00000 0.00133 0.00133 0.90932 D29 -1.19291 0.00000 0.00000 0.00132 0.00132 -1.19159 D30 2.98300 0.00000 0.00000 0.00129 0.00129 2.98430 D31 0.86183 0.00000 0.00000 0.00004 0.00004 0.86188 D32 -1.21025 0.00000 0.00000 0.00009 0.00009 -1.21016 D33 2.97913 0.00000 0.00000 0.00006 0.00006 2.97919 D34 3.00479 0.00000 0.00000 0.00006 0.00006 3.00485 D35 0.93271 0.00000 0.00000 0.00010 0.00010 0.93281 D36 -1.16109 0.00000 0.00000 0.00007 0.00007 -1.16102 D37 -1.24881 0.00000 0.00000 0.00000 0.00000 -1.24881 D38 2.96229 0.00000 0.00000 0.00005 0.00005 2.96234 D39 0.86849 0.00000 0.00000 0.00002 0.00002 0.86851 D40 -1.13175 0.00000 0.00000 0.00019 0.00019 -1.13155 D41 1.02690 0.00000 0.00000 0.00031 0.00031 1.02722 D42 3.12737 0.00000 0.00000 0.00022 0.00022 3.12759 D43 0.98745 0.00000 0.00000 0.00023 0.00023 0.98768 D44 -3.13709 0.00000 0.00000 0.00035 0.00035 -3.13674 D45 -1.03662 0.00000 0.00000 0.00025 0.00025 -1.03637 D46 3.03268 0.00000 0.00000 0.00018 0.00018 3.03286 D47 -1.09186 0.00000 0.00000 0.00030 0.00030 -1.09156 D48 1.00861 0.00000 0.00000 0.00021 0.00021 1.00881 D49 -1.30457 0.00000 0.00000 -0.00063 -0.00063 -1.30520 D50 2.87151 0.00000 0.00000 -0.00063 -0.00063 2.87088 D51 0.84400 0.00000 0.00000 -0.00068 -0.00068 0.84333 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 06:43:43 2018.