Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204450/Gau-2978.inp" -scrdir="/scratch/8204450/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 2983. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-mhp-avtz-16ooh-ts50.chk ------------------------------------------------------------------ #opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -0.4426 1.42481 1.44154 1 -1.52098 1.60068 1.38067 1 -0.24084 0.74093 2.27165 1 0.0461 2.38051 1.65613 6 0.0877 0.86437 0.12308 6 -0.36245 -0.59739 -0.15923 1 -0.1872 -0.84702 -1.20986 6 -1.78444 -1.00618 0.23673 1 -1.93604 -0.82608 1.30736 1 -1.83493 -2.09273 0.09667 6 -2.90488 -0.34384 -0.57752 1 -2.75305 -0.47997 -1.65529 1 -3.86829 -0.79684 -0.31935 1 -2.988 0.73055 -0.38215 6 -0.15578 1.80083 -1.05779 1 0.37642 1.44454 -1.94482 1 -1.22276 1.86614 -1.29298 1 0.20636 2.80642 -0.81876 8 1.54751 0.81667 0.39505 8 2.26419 0.27192 -0.65159 1 2.06342 -0.90989 -0.52185 8 0.53637 -1.4626 0.61717 8 1.55624 -1.93508 -0.18667 Add virtual bond connecting atoms O20 and H21 Dist= 2.28D+00. Add virtual bond connecting atoms O23 and H21 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5276 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5553 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4857 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.094 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5316 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4694 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0962 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0967 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5353 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3805 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.2057 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.1919 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.924 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0916 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6732 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3365 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1882 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5439 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.6399 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.7793 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.2373 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.9511 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.7043 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.5417 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 110.0229 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 118.2045 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 106.2862 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.6391 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 105.9663 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 105.9111 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 109.6961 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 105.912 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 115.1695 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.3282 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.2534 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.0313 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.5034 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 109.7816 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 112.5824 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.5766 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.9106 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.2707 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.4742 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9941 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9776 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6274 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.3672 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3272 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.58 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 102.6354 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 160.7662 calculate D2E/DX2 analytically ! ! A40 A(6,22,23) 110.2068 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 100.5763 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.5199 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.6824 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 175.4722 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.6806 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.1171 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -63.3273 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.3924 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.4053 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 56.3845 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 164.8714 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 37.9047 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,22) -80.831 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 34.755 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -92.2117 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 149.0526 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -84.4298 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 148.6035 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 29.8678 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 170.7995 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.6383 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 51.2207 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -58.6495 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 61.9127 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.2282 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.467 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -179.9708 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.1117 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 177.1132 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 58.005 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -64.0052 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) -57.0778 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -171.4436 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 67.9849 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) 175.7722 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 61.4065 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) -59.165 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 61.8546 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) -52.5112 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -173.0827 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -97.4285 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 19.6114 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 136.039 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 53.1253 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 172.2443 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -68.3306 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 177.8979 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -62.9831 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 56.442 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -65.7253 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 53.3937 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 172.8188 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -77.4072 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) 20.4251 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) -4.2213 calculate D2E/DX2 analytically ! ! D55 D(6,22,23,21) 60.223 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 129 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442599 1.424814 1.441536 2 1 0 -1.520981 1.600684 1.380671 3 1 0 -0.240840 0.740930 2.271653 4 1 0 0.046102 2.380510 1.656133 5 6 0 0.087696 0.864366 0.123078 6 6 0 -0.362454 -0.597392 -0.159226 7 1 0 -0.187195 -0.847023 -1.209857 8 6 0 -1.784435 -1.006184 0.236728 9 1 0 -1.936038 -0.826080 1.307355 10 1 0 -1.834933 -2.092734 0.096668 11 6 0 -2.904878 -0.343842 -0.577518 12 1 0 -2.753049 -0.479965 -1.655285 13 1 0 -3.868294 -0.796844 -0.319346 14 1 0 -2.988003 0.730552 -0.382149 15 6 0 -0.155782 1.800828 -1.057792 16 1 0 0.376424 1.444544 -1.944823 17 1 0 -1.222763 1.866136 -1.292981 18 1 0 0.206358 2.806416 -0.818756 19 8 0 1.547514 0.816666 0.395049 20 8 0 2.264188 0.271915 -0.651589 21 1 0 2.063422 -0.909892 -0.521845 22 8 0 0.536374 -1.462596 0.617174 23 8 0 1.556238 -1.935082 -0.186668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094323 0.000000 3 H 1.094303 1.780951 0.000000 4 H 1.094639 1.771936 1.774661 0.000000 5 C 1.527628 2.170610 2.177050 2.156544 0.000000 6 C 2.580345 2.923184 2.777601 3.511459 1.555335 7 H 3.500908 3.805403 3.826929 4.322649 2.186580 8 C 3.026853 2.858981 3.094513 4.103081 2.648915 9 H 2.704605 2.463094 2.501817 3.785861 2.890609 10 H 4.015023 3.922826 3.911693 5.097071 3.527271 11 C 3.642464 3.087209 4.048655 4.595604 3.302439 12 H 4.307744 3.881252 4.818985 5.194521 3.611043 13 H 4.446556 3.761393 4.715554 5.414849 4.313376 14 H 3.207321 2.452920 3.819644 4.010330 3.119789 15 C 2.543677 2.801772 3.495114 2.782477 1.526662 16 H 3.484052 3.831897 4.319115 3.735242 2.167068 17 H 2.877673 2.703297 3.864826 3.251442 2.173952 18 H 2.727433 3.045483 3.743908 2.516377 2.161641 19 O 2.329276 3.316896 2.593374 2.508023 1.485703 20 O 3.610685 4.497023 3.878206 3.832970 2.385000 21 H 3.947893 4.771845 3.979757 4.431694 2.732656 22 O 3.158338 3.768199 2.863021 4.011143 2.420784 23 O 4.235009 4.942415 4.053871 4.929580 3.176392 6 7 8 9 10 6 C 0.000000 7 H 1.094010 0.000000 8 C 1.531640 2.160814 0.000000 9 H 2.163175 3.065167 1.096204 0.000000 10 H 2.114172 2.444145 1.096703 1.755106 0.000000 11 C 2.589049 2.835286 1.535280 2.173465 2.158224 12 H 2.822574 2.629970 2.189711 3.092659 2.552117 13 H 3.515158 3.787614 2.166913 2.525990 2.446826 14 H 2.950701 3.319393 2.201780 2.526689 3.087034 15 C 2.569357 2.652400 3.493939 3.957762 4.394559 16 H 2.811370 2.471664 3.928682 4.591283 4.644364 17 H 2.845084 2.905261 3.302379 3.810320 4.240109 18 H 3.513465 3.695330 4.428682 4.722842 5.385772 19 O 2.440237 2.890121 3.801280 3.958036 4.471531 20 O 2.810225 2.751902 4.337510 4.762872 4.791059 21 H 2.472655 2.354271 3.923099 4.398713 4.120539 22 O 1.469444 2.059253 2.395664 2.644678 2.508206 23 O 2.339134 2.295724 3.493166 3.957017 3.406637 11 12 13 14 15 11 C 0.000000 12 H 1.096888 0.000000 13 H 1.095461 1.768874 0.000000 14 H 1.095172 1.772408 1.764028 0.000000 15 C 3.519631 3.507821 4.590855 3.102170 0.000000 16 H 3.979295 3.685264 5.067902 3.777711 1.094077 17 H 2.867996 2.824399 3.877920 2.288064 1.094544 18 H 4.434198 4.500908 5.462205 3.834551 1.095213 19 O 4.702814 4.937607 5.696029 4.602431 2.445514 20 O 5.206139 5.171595 6.233776 5.279058 2.891164 21 H 5.000752 4.966681 5.936248 5.312953 3.544024 22 O 3.810658 4.117030 4.552076 4.269634 3.732898 23 O 4.752511 4.779556 5.544253 5.271996 4.200821 16 17 18 19 20 16 H 0.000000 17 H 1.777649 0.000000 18 H 1.775287 1.775219 0.000000 19 O 2.690852 3.409585 2.689076 0.000000 20 O 2.571219 3.887384 3.268991 1.380517 0.000000 21 H 3.227104 4.370354 4.165068 2.021845 1.205740 22 O 3.878257 4.221814 4.516112 2.503354 2.757468 23 O 3.988100 4.836945 4.970263 2.812577 2.363933 21 22 23 21 H 0.000000 22 O 1.983613 0.000000 23 O 1.191887 1.381857 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442599 1.424814 1.441536 2 1 0 -1.520981 1.600684 1.380671 3 1 0 -0.240840 0.740930 2.271653 4 1 0 0.046102 2.380510 1.656133 5 6 0 0.087696 0.864366 0.123078 6 6 0 -0.362454 -0.597392 -0.159226 7 1 0 -0.187195 -0.847023 -1.209857 8 6 0 -1.784435 -1.006184 0.236728 9 1 0 -1.936038 -0.826080 1.307355 10 1 0 -1.834933 -2.092734 0.096668 11 6 0 -2.904878 -0.343842 -0.577518 12 1 0 -2.753049 -0.479965 -1.655285 13 1 0 -3.868294 -0.796844 -0.319346 14 1 0 -2.988003 0.730552 -0.382149 15 6 0 -0.155782 1.800828 -1.057792 16 1 0 0.376424 1.444544 -1.944823 17 1 0 -1.222763 1.866136 -1.292981 18 1 0 0.206358 2.806416 -0.818756 19 8 0 1.547514 0.816666 0.395049 20 8 0 2.264188 0.271915 -0.651589 21 1 0 2.063422 -0.909892 -0.521845 22 8 0 0.536374 -1.462596 0.617174 23 8 0 1.556238 -1.935082 -0.186668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6393639 1.1605309 0.8716564 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1063927565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.0896619619 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -537.150608437 A.U. after 22 cycles NFock= 22 Conv=0.88D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12063126D+03 **** Warning!!: The largest beta MO coefficient is 0.11428695D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.28D-01 1.09D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-02 1.94D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.83D-04 5.25D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.17D-05 3.54D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.44D-07 3.47D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.10D-09 4.77D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.74D-11 3.13D-07. 52 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.88D-13 3.49D-08. 12 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.23D-15 5.28D-09. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.47D-15 2.34D-09. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-15 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 530 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35358 -19.34920 -19.32265 -19.31859 -10.37713 Alpha occ. eigenvalues -- -10.36586 -10.31024 -10.29988 -10.29752 -10.29487 Alpha occ. eigenvalues -- -1.27599 -1.24397 -1.03240 -0.97433 -0.91000 Alpha occ. eigenvalues -- -0.87120 -0.81236 -0.79446 -0.73221 -0.67112 Alpha occ. eigenvalues -- -0.65303 -0.62324 -0.59612 -0.57771 -0.55959 Alpha occ. eigenvalues -- -0.54797 -0.53647 -0.52359 -0.51268 -0.49939 Alpha occ. eigenvalues -- -0.48935 -0.48311 -0.47653 -0.47017 -0.45408 Alpha occ. eigenvalues -- -0.45082 -0.43163 -0.39881 -0.38320 -0.36801 Alpha occ. eigenvalues -- -0.35240 Alpha virt. eigenvalues -- 0.02468 0.03359 0.03430 0.04253 0.05055 Alpha virt. eigenvalues -- 0.05383 0.05714 0.05745 0.06269 0.07701 Alpha virt. eigenvalues -- 0.07854 0.08146 0.08424 0.09610 0.09932 Alpha virt. eigenvalues -- 0.10834 0.10984 0.11441 0.11742 0.11914 Alpha virt. eigenvalues -- 0.12613 0.12869 0.13474 0.13553 0.13808 Alpha virt. eigenvalues -- 0.14327 0.14776 0.14898 0.15333 0.15431 Alpha virt. eigenvalues -- 0.16195 0.16223 0.16802 0.16946 0.17589 Alpha virt. eigenvalues -- 0.18393 0.18893 0.19145 0.19837 0.20727 Alpha virt. eigenvalues -- 0.21096 0.21518 0.22120 0.23437 0.23509 Alpha virt. eigenvalues -- 0.23725 0.24096 0.24570 0.24929 0.25122 Alpha virt. eigenvalues -- 0.25905 0.26210 0.26656 0.26858 0.27862 Alpha virt. eigenvalues -- 0.27935 0.28250 0.28964 0.29153 0.29872 Alpha virt. eigenvalues -- 0.30398 0.31061 0.31311 0.31892 0.31950 Alpha virt. eigenvalues -- 0.32066 0.32560 0.33198 0.33500 0.33819 Alpha virt. eigenvalues -- 0.34184 0.34818 0.35519 0.35976 0.36530 Alpha virt. eigenvalues -- 0.36987 0.37140 0.37609 0.37719 0.38587 Alpha virt. eigenvalues -- 0.38868 0.39419 0.39913 0.40123 0.40311 Alpha virt. eigenvalues -- 0.40934 0.41384 0.41472 0.41720 0.43030 Alpha virt. eigenvalues -- 0.43413 0.43875 0.44098 0.44839 0.45440 Alpha virt. eigenvalues -- 0.45520 0.45833 0.46204 0.46794 0.47099 Alpha virt. eigenvalues -- 0.47471 0.48312 0.48681 0.48880 0.49296 Alpha virt. eigenvalues -- 0.49948 0.50553 0.50763 0.51416 0.52112 Alpha virt. eigenvalues -- 0.52610 0.53685 0.53969 0.54454 0.54637 Alpha virt. eigenvalues -- 0.54791 0.55142 0.55809 0.56765 0.56976 Alpha virt. eigenvalues -- 0.57180 0.58132 0.58900 0.59056 0.59800 Alpha virt. eigenvalues -- 0.60019 0.60421 0.60944 0.61255 0.61735 Alpha virt. eigenvalues -- 0.62187 0.62966 0.63777 0.64118 0.64697 Alpha virt. eigenvalues -- 0.64945 0.65381 0.66679 0.66923 0.67172 Alpha virt. eigenvalues -- 0.67840 0.68854 0.68982 0.69429 0.70756 Alpha virt. eigenvalues -- 0.71076 0.72698 0.73201 0.73573 0.74116 Alpha virt. eigenvalues -- 0.75174 0.76204 0.76997 0.77082 0.77563 Alpha virt. eigenvalues -- 0.78044 0.78461 0.79374 0.80003 0.80183 Alpha virt. eigenvalues -- 0.80571 0.81241 0.81800 0.82634 0.83737 Alpha virt. eigenvalues -- 0.84133 0.84696 0.85633 0.85896 0.86684 Alpha virt. eigenvalues -- 0.87208 0.87611 0.88132 0.88916 0.89309 Alpha virt. eigenvalues -- 0.89824 0.90006 0.90339 0.90673 0.91491 Alpha virt. eigenvalues -- 0.91976 0.92197 0.92849 0.93941 0.94211 Alpha virt. eigenvalues -- 0.94749 0.95316 0.96234 0.96993 0.97404 Alpha virt. eigenvalues -- 0.98004 0.98440 0.99065 0.99843 1.00627 Alpha virt. eigenvalues -- 1.00863 1.02045 1.02195 1.02924 1.03709 Alpha virt. eigenvalues -- 1.03933 1.04353 1.05237 1.05630 1.05952 Alpha virt. eigenvalues -- 1.07221 1.07917 1.08513 1.09117 1.09630 Alpha virt. eigenvalues -- 1.10485 1.10663 1.11442 1.12184 1.12791 Alpha virt. eigenvalues -- 1.13299 1.14268 1.14636 1.15572 1.15786 Alpha virt. eigenvalues -- 1.16490 1.16653 1.17566 1.17922 1.19246 Alpha virt. eigenvalues -- 1.19701 1.20537 1.21072 1.21344 1.22021 Alpha virt. eigenvalues -- 1.22999 1.23106 1.23555 1.24299 1.24834 Alpha virt. eigenvalues -- 1.26255 1.26599 1.26813 1.27506 1.29229 Alpha virt. eigenvalues -- 1.30111 1.30412 1.31303 1.31973 1.32282 Alpha virt. eigenvalues -- 1.32859 1.33986 1.34542 1.34675 1.36250 Alpha virt. eigenvalues -- 1.37509 1.37709 1.38387 1.39527 1.40279 Alpha virt. eigenvalues -- 1.40593 1.41421 1.42115 1.42939 1.43931 Alpha virt. eigenvalues -- 1.44847 1.45747 1.45893 1.46114 1.46880 Alpha virt. eigenvalues -- 1.47649 1.48623 1.48798 1.49169 1.50164 Alpha virt. eigenvalues -- 1.50682 1.51078 1.52523 1.53140 1.53540 Alpha virt. eigenvalues -- 1.53691 1.54863 1.55031 1.55906 1.57093 Alpha virt. eigenvalues -- 1.57826 1.58244 1.58634 1.58840 1.59519 Alpha virt. eigenvalues -- 1.60179 1.61155 1.61647 1.62106 1.63061 Alpha virt. eigenvalues -- 1.63233 1.63979 1.64418 1.65712 1.65894 Alpha virt. eigenvalues -- 1.66055 1.67302 1.67838 1.68452 1.68986 Alpha virt. eigenvalues -- 1.69807 1.70130 1.70533 1.71191 1.72002 Alpha virt. eigenvalues -- 1.73466 1.73939 1.74372 1.74739 1.75538 Alpha virt. eigenvalues -- 1.76513 1.77077 1.77305 1.78663 1.79248 Alpha virt. eigenvalues -- 1.80069 1.80843 1.81632 1.82363 1.83474 Alpha virt. eigenvalues -- 1.84152 1.84465 1.85436 1.86014 1.86638 Alpha virt. eigenvalues -- 1.87256 1.87808 1.88006 1.89200 1.90046 Alpha virt. eigenvalues -- 1.91046 1.92855 1.93915 1.94114 1.94821 Alpha virt. eigenvalues -- 1.95896 1.96361 1.97463 1.98290 1.99388 Alpha virt. eigenvalues -- 2.00204 2.01058 2.01911 2.02938 2.03541 Alpha virt. eigenvalues -- 2.04559 2.05985 2.06424 2.07743 2.08640 Alpha virt. eigenvalues -- 2.09063 2.10330 2.11405 2.11868 2.13156 Alpha virt. eigenvalues -- 2.14342 2.14744 2.16101 2.17309 2.17676 Alpha virt. eigenvalues -- 2.18695 2.18938 2.20002 2.21281 2.21375 Alpha virt. eigenvalues -- 2.23003 2.23240 2.23890 2.24613 2.25470 Alpha virt. eigenvalues -- 2.27821 2.28459 2.29416 2.30906 2.31575 Alpha virt. eigenvalues -- 2.31932 2.32328 2.33799 2.34083 2.35660 Alpha virt. eigenvalues -- 2.36606 2.38094 2.38558 2.39540 2.40197 Alpha virt. eigenvalues -- 2.40959 2.42474 2.43032 2.44258 2.45587 Alpha virt. eigenvalues -- 2.47764 2.49179 2.49379 2.51132 2.53266 Alpha virt. eigenvalues -- 2.54499 2.55805 2.57968 2.58627 2.59100 Alpha virt. eigenvalues -- 2.59617 2.62601 2.64023 2.64276 2.66781 Alpha virt. eigenvalues -- 2.71123 2.71777 2.73207 2.73839 2.74611 Alpha virt. eigenvalues -- 2.77737 2.79117 2.79741 2.84004 2.84705 Alpha virt. eigenvalues -- 2.86038 2.88256 2.89926 2.92357 2.93644 Alpha virt. eigenvalues -- 2.94760 2.95920 2.98948 3.00540 3.02125 Alpha virt. eigenvalues -- 3.03301 3.04073 3.05279 3.06624 3.08678 Alpha virt. eigenvalues -- 3.10054 3.12658 3.15051 3.17101 3.18364 Alpha virt. eigenvalues -- 3.18759 3.21533 3.23254 3.24259 3.25975 Alpha virt. eigenvalues -- 3.26984 3.27329 3.29845 3.31437 3.33381 Alpha virt. eigenvalues -- 3.33953 3.36006 3.36449 3.37892 3.39467 Alpha virt. eigenvalues -- 3.40136 3.41281 3.41554 3.42964 3.44095 Alpha virt. eigenvalues -- 3.45177 3.45388 3.46814 3.48069 3.48493 Alpha virt. eigenvalues -- 3.50568 3.51306 3.51922 3.52292 3.53444 Alpha virt. eigenvalues -- 3.56018 3.56149 3.56702 3.59429 3.60382 Alpha virt. eigenvalues -- 3.61267 3.63014 3.64133 3.64294 3.65550 Alpha virt. eigenvalues -- 3.65987 3.67141 3.68329 3.69753 3.70939 Alpha virt. eigenvalues -- 3.71762 3.72130 3.73616 3.74320 3.76016 Alpha virt. eigenvalues -- 3.76439 3.78111 3.78711 3.79469 3.79937 Alpha virt. eigenvalues -- 3.81751 3.82322 3.84104 3.84787 3.86349 Alpha virt. eigenvalues -- 3.86554 3.88716 3.89756 3.90729 3.91628 Alpha virt. eigenvalues -- 3.92458 3.93323 3.94719 3.95705 3.98075 Alpha virt. eigenvalues -- 3.99014 3.99370 4.01352 4.02171 4.02859 Alpha virt. eigenvalues -- 4.03001 4.03565 4.04631 4.06140 4.07632 Alpha virt. eigenvalues -- 4.08529 4.09386 4.10754 4.12114 4.12929 Alpha virt. eigenvalues -- 4.13278 4.15073 4.15977 4.17578 4.18650 Alpha virt. eigenvalues -- 4.19461 4.19626 4.20983 4.22203 4.23885 Alpha virt. eigenvalues -- 4.24826 4.25965 4.26331 4.27726 4.29399 Alpha virt. eigenvalues -- 4.30659 4.31785 4.32777 4.33952 4.36034 Alpha virt. eigenvalues -- 4.37602 4.39349 4.40799 4.43914 4.44413 Alpha virt. eigenvalues -- 4.45471 4.46272 4.47945 4.48855 4.50874 Alpha virt. eigenvalues -- 4.52918 4.53522 4.54313 4.54855 4.56274 Alpha virt. eigenvalues -- 4.58371 4.59574 4.61929 4.62695 4.64592 Alpha virt. eigenvalues -- 4.65430 4.66143 4.67855 4.68439 4.69850 Alpha virt. eigenvalues -- 4.71162 4.71981 4.73447 4.75023 4.76328 Alpha virt. eigenvalues -- 4.77538 4.78960 4.80288 4.81458 4.82697 Alpha virt. eigenvalues -- 4.84705 4.86176 4.87787 4.88585 4.90237 Alpha virt. eigenvalues -- 4.90947 4.93167 4.93995 4.96152 4.97477 Alpha virt. eigenvalues -- 4.98824 4.99295 5.00376 5.03022 5.04435 Alpha virt. eigenvalues -- 5.05434 5.06207 5.07451 5.09569 5.10734 Alpha virt. eigenvalues -- 5.11418 5.13247 5.14096 5.15304 5.17214 Alpha virt. eigenvalues -- 5.17638 5.19606 5.21854 5.23640 5.24965 Alpha virt. eigenvalues -- 5.25515 5.27112 5.27575 5.28768 5.30801 Alpha virt. eigenvalues -- 5.32308 5.34021 5.35973 5.37927 5.39886 Alpha virt. eigenvalues -- 5.42135 5.42680 5.44323 5.45135 5.46493 Alpha virt. eigenvalues -- 5.47846 5.50459 5.53077 5.55386 5.56601 Alpha virt. eigenvalues -- 5.58447 5.58839 5.64326 5.65161 5.65915 Alpha virt. eigenvalues -- 5.71082 5.72819 5.75442 5.77182 5.82951 Alpha virt. eigenvalues -- 5.83742 5.84851 5.88114 5.89275 5.92090 Alpha virt. eigenvalues -- 5.94422 5.94845 5.97158 5.99698 6.01181 Alpha virt. eigenvalues -- 6.03080 6.05239 6.07993 6.11027 6.14962 Alpha virt. eigenvalues -- 6.18902 6.22881 6.26338 6.29677 6.31970 Alpha virt. eigenvalues -- 6.34452 6.41957 6.45188 6.46542 6.52024 Alpha virt. eigenvalues -- 6.53022 6.55293 6.58052 6.59540 6.61617 Alpha virt. eigenvalues -- 6.63366 6.64289 6.65022 6.67160 6.69484 Alpha virt. eigenvalues -- 6.70338 6.73965 6.74629 6.76405 6.77772 Alpha virt. eigenvalues -- 6.79020 6.85953 6.89304 6.91413 6.92970 Alpha virt. eigenvalues -- 6.98043 7.00658 7.02659 7.05585 7.07127 Alpha virt. eigenvalues -- 7.08459 7.10297 7.10531 7.13391 7.16979 Alpha virt. eigenvalues -- 7.19741 7.22109 7.25576 7.34531 7.38422 Alpha virt. eigenvalues -- 7.41861 7.48353 7.51303 7.54959 7.66412 Alpha virt. eigenvalues -- 7.78416 7.84474 7.91141 7.98146 8.10901 Alpha virt. eigenvalues -- 8.32412 8.45208 8.62179 14.31256 14.77346 Alpha virt. eigenvalues -- 15.38559 15.72820 17.20745 17.64069 17.89080 Alpha virt. eigenvalues -- 18.03941 18.73021 19.57907 Beta occ. eigenvalues -- -19.34811 -19.34382 -19.31369 -19.30971 -10.37715 Beta occ. eigenvalues -- -10.36598 -10.31023 -10.29987 -10.29753 -10.29487 Beta occ. eigenvalues -- -1.26020 -1.22732 -1.01744 -0.95488 -0.90449 Beta occ. eigenvalues -- -0.86684 -0.81197 -0.79098 -0.72977 -0.66534 Beta occ. eigenvalues -- -0.64033 -0.61517 -0.58273 -0.56962 -0.55263 Beta occ. eigenvalues -- -0.54318 -0.52913 -0.50948 -0.50436 -0.48846 Beta occ. eigenvalues -- -0.48615 -0.47420 -0.46661 -0.45888 -0.44713 Beta occ. eigenvalues -- -0.44301 -0.42919 -0.38930 -0.35938 -0.33491 Beta virt. eigenvalues -- -0.09049 0.02468 0.03359 0.03436 0.04257 Beta virt. eigenvalues -- 0.05056 0.05378 0.05735 0.05758 0.06247 Beta virt. eigenvalues -- 0.07699 0.07874 0.08143 0.08431 0.09883 Beta virt. eigenvalues -- 0.10021 0.10932 0.11027 0.11493 0.11817 Beta virt. eigenvalues -- 0.12042 0.12649 0.13054 0.13493 0.13690 Beta virt. eigenvalues -- 0.13856 0.14472 0.14829 0.14958 0.15421 Beta virt. eigenvalues -- 0.15550 0.16210 0.16249 0.16904 0.17094 Beta virt. eigenvalues -- 0.17621 0.18448 0.19015 0.19205 0.19840 Beta virt. eigenvalues -- 0.20777 0.21117 0.21693 0.22227 0.23476 Beta virt. eigenvalues -- 0.23582 0.23823 0.24137 0.24590 0.24963 Beta virt. eigenvalues -- 0.25159 0.25933 0.26249 0.26748 0.26918 Beta virt. eigenvalues -- 0.27902 0.27981 0.28316 0.29027 0.29184 Beta virt. eigenvalues -- 0.29941 0.30443 0.31081 0.31372 0.31909 Beta virt. eigenvalues -- 0.31963 0.32129 0.32668 0.33276 0.33590 Beta virt. eigenvalues -- 0.33852 0.34262 0.34834 0.35575 0.36017 Beta virt. eigenvalues -- 0.36593 0.37004 0.37227 0.37689 0.37773 Beta virt. eigenvalues -- 0.38707 0.38926 0.39502 0.39954 0.40310 Beta virt. eigenvalues -- 0.40374 0.40974 0.41450 0.41511 0.42002 Beta virt. eigenvalues -- 0.43046 0.43632 0.43917 0.44128 0.44861 Beta virt. eigenvalues -- 0.45468 0.45563 0.45863 0.46251 0.46818 Beta virt. eigenvalues -- 0.47115 0.47483 0.48346 0.48712 0.49058 Beta virt. eigenvalues -- 0.49444 0.49976 0.50600 0.50828 0.51550 Beta virt. eigenvalues -- 0.52158 0.52641 0.53724 0.54027 0.54478 Beta virt. eigenvalues -- 0.54700 0.54818 0.55169 0.55839 0.56796 Beta virt. eigenvalues -- 0.57040 0.57211 0.58137 0.58927 0.59079 Beta virt. eigenvalues -- 0.59867 0.60073 0.60445 0.60970 0.61321 Beta virt. eigenvalues -- 0.61822 0.62239 0.63099 0.63832 0.64179 Beta virt. eigenvalues -- 0.64728 0.65018 0.65421 0.66747 0.66956 Beta virt. eigenvalues -- 0.67277 0.67866 0.68981 0.69037 0.69472 Beta virt. eigenvalues -- 0.70810 0.71109 0.72779 0.73266 0.73602 Beta virt. eigenvalues -- 0.74150 0.75246 0.76253 0.77042 0.77128 Beta virt. eigenvalues -- 0.77606 0.78079 0.78495 0.79424 0.80016 Beta virt. eigenvalues -- 0.80214 0.80676 0.81263 0.81834 0.82707 Beta virt. eigenvalues -- 0.83777 0.84168 0.84732 0.85679 0.85934 Beta virt. eigenvalues -- 0.86716 0.87259 0.87646 0.88180 0.88948 Beta virt. eigenvalues -- 0.89341 0.89846 0.90060 0.90399 0.90719 Beta virt. eigenvalues -- 0.91556 0.92027 0.92232 0.92889 0.94045 Beta virt. eigenvalues -- 0.94296 0.94837 0.95374 0.96383 0.97124 Beta virt. eigenvalues -- 0.97529 0.98060 0.98487 0.99243 0.99902 Beta virt. eigenvalues -- 1.00658 1.01023 1.02164 1.02222 1.02967 Beta virt. eigenvalues -- 1.03768 1.04030 1.04414 1.05294 1.05698 Beta virt. eigenvalues -- 1.06007 1.07269 1.07956 1.08607 1.09165 Beta virt. eigenvalues -- 1.09672 1.10546 1.10705 1.11525 1.12212 Beta virt. eigenvalues -- 1.12849 1.13358 1.14307 1.14700 1.15620 Beta virt. eigenvalues -- 1.15839 1.16579 1.16706 1.17616 1.17984 Beta virt. eigenvalues -- 1.19294 1.19765 1.20548 1.21141 1.21417 Beta virt. eigenvalues -- 1.22058 1.23059 1.23164 1.23597 1.24348 Beta virt. eigenvalues -- 1.24973 1.26358 1.26670 1.26927 1.27549 Beta virt. eigenvalues -- 1.29270 1.30145 1.30492 1.31344 1.32029 Beta virt. eigenvalues -- 1.32333 1.32918 1.34014 1.34605 1.34703 Beta virt. eigenvalues -- 1.36318 1.37541 1.37760 1.38542 1.39569 Beta virt. eigenvalues -- 1.40445 1.40665 1.41493 1.42202 1.42975 Beta virt. eigenvalues -- 1.44118 1.44957 1.45798 1.45948 1.46147 Beta virt. eigenvalues -- 1.47004 1.47721 1.48658 1.48877 1.49205 Beta virt. eigenvalues -- 1.50250 1.50775 1.51140 1.52597 1.53224 Beta virt. eigenvalues -- 1.53574 1.53741 1.54893 1.55130 1.55947 Beta virt. eigenvalues -- 1.57135 1.57952 1.58337 1.58673 1.58947 Beta virt. eigenvalues -- 1.59556 1.60252 1.61230 1.61692 1.62194 Beta virt. eigenvalues -- 1.63112 1.63292 1.64075 1.64481 1.65787 Beta virt. eigenvalues -- 1.65977 1.66104 1.67360 1.67933 1.68555 Beta virt. eigenvalues -- 1.69059 1.69915 1.70225 1.70608 1.71262 Beta virt. eigenvalues -- 1.72037 1.73646 1.74003 1.74421 1.74841 Beta virt. eigenvalues -- 1.75669 1.76589 1.77199 1.77393 1.78739 Beta virt. eigenvalues -- 1.79362 1.80221 1.80897 1.81871 1.82604 Beta virt. eigenvalues -- 1.83528 1.84221 1.84595 1.85513 1.86213 Beta virt. eigenvalues -- 1.86867 1.87338 1.87891 1.88072 1.89280 Beta virt. eigenvalues -- 1.90126 1.91129 1.92932 1.94010 1.94244 Beta virt. eigenvalues -- 1.94942 1.96028 1.96450 1.97533 1.98331 Beta virt. eigenvalues -- 1.99483 2.00303 2.01170 2.01977 2.03079 Beta virt. eigenvalues -- 2.03612 2.04629 2.06092 2.06527 2.07959 Beta virt. eigenvalues -- 2.08753 2.09160 2.10441 2.11592 2.11979 Beta virt. eigenvalues -- 2.13216 2.14392 2.14911 2.16260 2.17371 Beta virt. eigenvalues -- 2.17714 2.18857 2.19155 2.20211 2.21335 Beta virt. eigenvalues -- 2.21599 2.23115 2.23451 2.24075 2.24876 Beta virt. eigenvalues -- 2.25794 2.27928 2.28698 2.29698 2.31205 Beta virt. eigenvalues -- 2.31664 2.32152 2.32468 2.33927 2.34354 Beta virt. eigenvalues -- 2.35923 2.36776 2.38326 2.38737 2.39818 Beta virt. eigenvalues -- 2.40324 2.41275 2.42636 2.43248 2.44609 Beta virt. eigenvalues -- 2.45994 2.48042 2.49495 2.49640 2.51319 Beta virt. eigenvalues -- 2.53409 2.54711 2.56099 2.58206 2.58824 Beta virt. eigenvalues -- 2.59315 2.59964 2.62957 2.64453 2.64748 Beta virt. eigenvalues -- 2.67129 2.71533 2.72060 2.73567 2.74143 Beta virt. eigenvalues -- 2.74942 2.78149 2.79471 2.80059 2.84364 Beta virt. eigenvalues -- 2.85100 2.86433 2.88636 2.90302 2.92690 Beta virt. eigenvalues -- 2.93923 2.95050 2.96287 2.99310 3.00749 Beta virt. eigenvalues -- 3.02342 3.03630 3.04327 3.05517 3.06939 Beta virt. eigenvalues -- 3.08889 3.10371 3.12882 3.15631 3.17388 Beta virt. eigenvalues -- 3.18522 3.18965 3.22070 3.23337 3.24475 Beta virt. eigenvalues -- 3.26154 3.27281 3.27517 3.30142 3.31617 Beta virt. eigenvalues -- 3.33607 3.34254 3.36091 3.36629 3.38019 Beta virt. eigenvalues -- 3.39856 3.40242 3.41410 3.41692 3.43116 Beta virt. eigenvalues -- 3.44230 3.45353 3.45567 3.46953 3.48118 Beta virt. eigenvalues -- 3.48575 3.50637 3.51396 3.51976 3.52402 Beta virt. eigenvalues -- 3.53547 3.56101 3.56264 3.56794 3.59490 Beta virt. eigenvalues -- 3.60428 3.61347 3.63056 3.64200 3.64349 Beta virt. eigenvalues -- 3.65645 3.66033 3.67191 3.68371 3.69784 Beta virt. eigenvalues -- 3.70998 3.71815 3.72178 3.73654 3.74354 Beta virt. eigenvalues -- 3.76069 3.76509 3.78170 3.78746 3.79513 Beta virt. eigenvalues -- 3.79997 3.81813 3.82354 3.84167 3.84851 Beta virt. eigenvalues -- 3.86365 3.86579 3.88764 3.89792 3.90781 Beta virt. eigenvalues -- 3.91674 3.92451 3.93353 3.94760 3.95738 Beta virt. eigenvalues -- 3.98098 3.99072 3.99420 4.01318 4.02218 Beta virt. eigenvalues -- 4.02801 4.03014 4.03605 4.04671 4.06156 Beta virt. eigenvalues -- 4.07676 4.08576 4.09381 4.10815 4.12167 Beta virt. eigenvalues -- 4.13010 4.13304 4.15128 4.16022 4.17586 Beta virt. eigenvalues -- 4.18696 4.19520 4.19672 4.21055 4.22240 Beta virt. eigenvalues -- 4.24149 4.24893 4.26093 4.26451 4.27769 Beta virt. eigenvalues -- 4.29525 4.30720 4.31864 4.32805 4.34004 Beta virt. eigenvalues -- 4.36221 4.37770 4.39656 4.40967 4.43895 Beta virt. eigenvalues -- 4.44494 4.45707 4.46349 4.48050 4.48942 Beta virt. eigenvalues -- 4.51064 4.52976 4.53671 4.54456 4.54987 Beta virt. eigenvalues -- 4.56382 4.58460 4.59791 4.62029 4.62851 Beta virt. eigenvalues -- 4.64744 4.65680 4.66290 4.68006 4.68456 Beta virt. eigenvalues -- 4.70129 4.71301 4.72140 4.73549 4.75117 Beta virt. eigenvalues -- 4.76437 4.77633 4.79150 4.80441 4.81511 Beta virt. eigenvalues -- 4.83025 4.84881 4.86185 4.87860 4.88734 Beta virt. eigenvalues -- 4.90291 4.91158 4.93240 4.94103 4.96247 Beta virt. eigenvalues -- 4.97619 4.98983 4.99498 5.00387 5.03123 Beta virt. eigenvalues -- 5.04496 5.05466 5.06320 5.07586 5.09653 Beta virt. eigenvalues -- 5.10883 5.11511 5.13410 5.14159 5.15457 Beta virt. eigenvalues -- 5.17288 5.17732 5.19689 5.21963 5.23825 Beta virt. eigenvalues -- 5.25036 5.25579 5.27159 5.27671 5.28830 Beta virt. eigenvalues -- 5.30877 5.32383 5.34109 5.36128 5.37949 Beta virt. eigenvalues -- 5.39915 5.42211 5.42723 5.44393 5.45246 Beta virt. eigenvalues -- 5.46523 5.47942 5.50482 5.53164 5.55443 Beta virt. eigenvalues -- 5.56703 5.58498 5.58895 5.64431 5.65454 Beta virt. eigenvalues -- 5.66363 5.72048 5.73515 5.75786 5.77396 Beta virt. eigenvalues -- 5.83017 5.84133 5.85025 5.88423 5.89338 Beta virt. eigenvalues -- 5.92233 5.94488 5.94878 5.97195 5.99901 Beta virt. eigenvalues -- 6.01261 6.03126 6.05488 6.08114 6.11388 Beta virt. eigenvalues -- 6.15201 6.19970 6.24075 6.27177 6.30424 Beta virt. eigenvalues -- 6.32378 6.35476 6.42805 6.45890 6.48143 Beta virt. eigenvalues -- 6.52194 6.54375 6.55821 6.58938 6.60179 Beta virt. eigenvalues -- 6.62215 6.64060 6.65043 6.65585 6.67700 Beta virt. eigenvalues -- 6.69885 6.71178 6.74863 6.75668 6.77249 Beta virt. eigenvalues -- 6.78371 6.80169 6.87227 6.91260 6.92763 Beta virt. eigenvalues -- 6.94436 6.99492 7.02718 7.03846 7.07235 Beta virt. eigenvalues -- 7.07954 7.10076 7.11739 7.12100 7.14663 Beta virt. eigenvalues -- 7.18425 7.21277 7.24055 7.27608 7.36444 Beta virt. eigenvalues -- 7.40142 7.43733 7.49995 7.52938 7.56583 Beta virt. eigenvalues -- 7.68448 7.79615 7.85327 7.92726 7.99486 Beta virt. eigenvalues -- 8.12442 8.33117 8.45869 8.63835 14.32465 Beta virt. eigenvalues -- 14.78428 15.39358 15.73628 17.20759 17.64097 Beta virt. eigenvalues -- 17.89083 18.03945 18.73036 19.57910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.023185 0.353442 0.368548 0.567109 -0.778273 -0.161260 2 H 0.353442 0.442991 -0.031038 -0.021078 -0.074116 -0.002941 3 H 0.368548 -0.031038 0.445140 -0.021054 0.002192 -0.120739 4 H 0.567109 -0.021078 -0.021054 0.536328 -0.186959 0.007403 5 C -0.778273 -0.074116 0.002192 -0.186959 8.628650 -0.954779 6 C -0.161260 -0.002941 -0.120739 0.007403 -0.954779 7.536196 7 H 0.041908 0.012536 0.001784 0.003916 -0.075529 0.022411 8 C -0.067629 -0.022136 0.010593 0.008110 -0.164113 -0.325087 9 H -0.040504 -0.016062 -0.017569 0.003833 -0.117436 -0.137666 10 H 0.016262 0.003501 0.000268 -0.000347 -0.034912 -0.138607 11 C -0.002341 0.008998 0.000913 -0.002344 -0.068509 0.074521 12 H 0.002497 0.000208 0.000273 0.000170 0.011657 -0.000306 13 H 0.003654 -0.000902 -0.000469 0.000228 -0.027012 0.007394 14 H 0.002355 0.002447 0.001605 -0.001482 0.081273 -0.048616 15 C -0.137471 -0.015764 0.026329 -0.061403 -0.895733 -0.131803 16 H 0.001900 -0.000212 0.002163 -0.006534 0.017579 -0.075064 17 H -0.009840 -0.001874 0.002081 0.000501 -0.111966 -0.002549 18 H -0.029248 -0.001598 0.002341 -0.014009 -0.168091 0.013034 19 O -0.006434 0.002412 0.006449 0.034505 -0.772018 0.326566 20 O 0.021546 0.001598 -0.004556 -0.002671 -0.182351 0.064614 21 H -0.001247 -0.000769 -0.001560 0.000577 -0.074714 0.005580 22 O 0.056800 0.005140 0.022695 0.005195 0.074398 -0.360259 23 O -0.007148 0.000379 -0.002413 -0.000516 0.135374 -0.169574 7 8 9 10 11 12 1 C 0.041908 -0.067629 -0.040504 0.016262 -0.002341 0.002497 2 H 0.012536 -0.022136 -0.016062 0.003501 0.008998 0.000208 3 H 0.001784 0.010593 -0.017569 0.000268 0.000913 0.000273 4 H 0.003916 0.008110 0.003833 -0.000347 -0.002344 0.000170 5 C -0.075529 -0.164113 -0.117436 -0.034912 -0.068509 0.011657 6 C 0.022411 -0.325087 -0.137666 -0.138607 0.074521 -0.000306 7 H 0.882836 -0.185003 -0.016693 -0.059900 0.006329 -0.008942 8 C -0.185003 6.154680 0.546570 0.491639 -0.056778 0.027861 9 H -0.016693 0.546570 0.816838 -0.119355 -0.073233 -0.003994 10 H -0.059900 0.491639 -0.119355 0.768208 -0.102746 0.000543 11 C 0.006329 -0.056778 -0.073233 -0.102746 5.945014 0.373315 12 H -0.008942 0.027861 -0.003994 0.000543 0.373315 0.369973 13 H -0.002414 -0.079349 -0.018727 -0.022965 0.522544 -0.003461 14 H 0.006471 0.029586 -0.011343 0.003784 0.276144 0.003407 15 C -0.094551 0.064967 0.026408 0.005014 0.006370 -0.005018 16 H -0.028589 0.003214 -0.000564 0.000654 -0.000260 0.001232 17 H 0.012736 0.007835 0.011397 -0.002204 0.009360 -0.008298 18 H -0.003781 0.001372 0.000080 0.000457 0.002176 0.000067 19 O 0.020455 0.019679 0.011344 0.004579 0.002656 -0.000585 20 O -0.004272 -0.007297 -0.000385 -0.002005 0.001342 0.000658 21 H 0.018455 0.012313 0.002962 -0.003065 -0.000359 -0.000023 22 O -0.139421 0.059684 0.036477 0.035415 -0.001212 0.000573 23 O 0.023559 -0.035110 -0.006791 -0.012381 0.002974 -0.000561 13 14 15 16 17 18 1 C 0.003654 0.002355 -0.137471 0.001900 -0.009840 -0.029248 2 H -0.000902 0.002447 -0.015764 -0.000212 -0.001874 -0.001598 3 H -0.000469 0.001605 0.026329 0.002163 0.002081 0.002341 4 H 0.000228 -0.001482 -0.061403 -0.006534 0.000501 -0.014009 5 C -0.027012 0.081273 -0.895733 0.017579 -0.111966 -0.168091 6 C 0.007394 -0.048616 -0.131803 -0.075064 -0.002549 0.013034 7 H -0.002414 0.006471 -0.094551 -0.028589 0.012736 -0.003781 8 C -0.079349 0.029586 0.064967 0.003214 0.007835 0.001372 9 H -0.018727 -0.011343 0.026408 -0.000564 0.011397 0.000080 10 H -0.022965 0.003784 0.005014 0.000654 -0.002204 0.000457 11 C 0.522544 0.276144 0.006370 -0.000260 0.009360 0.002176 12 H -0.003461 0.003407 -0.005018 0.001232 -0.008298 0.000067 13 H 0.451978 -0.044804 0.005051 -0.000420 0.002234 0.000143 14 H -0.044804 0.420439 -0.023749 0.000186 -0.007364 -0.001735 15 C 0.005051 -0.023749 7.156838 0.461705 0.325827 0.573538 16 H -0.000420 0.000186 0.461705 0.410112 -0.033798 0.001169 17 H 0.002234 -0.007364 0.325827 -0.033798 0.426694 -0.011114 18 H 0.000143 -0.001735 0.573538 0.001169 -0.011114 0.426771 19 O 0.000480 -0.003192 0.095445 -0.002099 0.005131 0.011807 20 O 0.000545 -0.000897 0.016493 -0.014794 -0.000853 -0.000249 21 H 0.000426 -0.000422 0.029555 -0.002799 0.000151 0.003163 22 O -0.002386 0.001602 0.009359 0.005995 0.002276 -0.000965 23 O 0.000719 0.000482 -0.006861 -0.001301 -0.000732 -0.000297 19 20 21 22 23 1 C -0.006434 0.021546 -0.001247 0.056800 -0.007148 2 H 0.002412 0.001598 -0.000769 0.005140 0.000379 3 H 0.006449 -0.004556 -0.001560 0.022695 -0.002413 4 H 0.034505 -0.002671 0.000577 0.005195 -0.000516 5 C -0.772018 -0.182351 -0.074714 0.074398 0.135374 6 C 0.326566 0.064614 0.005580 -0.360259 -0.169574 7 H 0.020455 -0.004272 0.018455 -0.139421 0.023559 8 C 0.019679 -0.007297 0.012313 0.059684 -0.035110 9 H 0.011344 -0.000385 0.002962 0.036477 -0.006791 10 H 0.004579 -0.002005 -0.003065 0.035415 -0.012381 11 C 0.002656 0.001342 -0.000359 -0.001212 0.002974 12 H -0.000585 0.000658 -0.000023 0.000573 -0.000561 13 H 0.000480 0.000545 0.000426 -0.002386 0.000719 14 H -0.003192 -0.000897 -0.000422 0.001602 0.000482 15 C 0.095445 0.016493 0.029555 0.009359 -0.006861 16 H -0.002099 -0.014794 -0.002799 0.005995 -0.001301 17 H 0.005131 -0.000853 0.000151 0.002276 -0.000732 18 H 0.011807 -0.000249 0.003163 -0.000965 -0.000297 19 O 8.910169 -0.241571 0.035720 -0.025822 0.019173 20 O -0.241571 8.943329 0.054105 0.045848 -0.215658 21 H 0.035720 0.054105 0.468733 0.015274 0.097298 22 O -0.025822 0.045848 0.015274 8.831538 -0.211646 23 O 0.019173 -0.215658 0.097298 -0.211646 8.845452 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.011373 -0.001332 -0.000536 0.002478 -0.059622 0.015879 2 H -0.001332 -0.002895 0.001803 -0.000389 -0.002923 0.000466 3 H -0.000536 0.001803 0.000473 -0.001353 0.004022 -0.001908 4 H 0.002478 -0.000389 -0.001353 0.002113 -0.011077 0.002523 5 C -0.059622 -0.002923 0.004022 -0.011077 0.178376 -0.064447 6 C 0.015879 0.000466 -0.001908 0.002523 -0.064447 0.031756 7 H 0.002485 0.000289 0.000098 0.000110 -0.001658 -0.006556 8 C 0.003052 0.002173 -0.000273 0.000283 -0.005017 0.014215 9 H 0.005422 0.000486 -0.000878 0.000491 -0.008975 0.017023 10 H -0.005264 -0.000589 -0.000026 -0.000158 0.018478 -0.039209 11 C -0.002750 -0.000956 0.000105 -0.000225 0.004380 -0.004101 12 H -0.000205 -0.000086 0.000029 -0.000002 0.000314 -0.000347 13 H 0.000806 0.000178 -0.000007 0.000016 -0.003598 0.005134 14 H -0.001714 -0.000491 0.000087 -0.000120 0.005829 -0.004291 15 C 0.019848 0.003483 -0.000321 0.003471 -0.018486 0.027164 16 H 0.003116 0.000459 0.000079 0.000212 -0.013684 0.007729 17 H -0.000130 -0.000557 -0.000157 0.000357 -0.005266 0.000109 18 H 0.001897 0.000734 -0.000108 -0.000071 -0.003004 0.001377 19 O 0.006554 0.000536 -0.001795 0.002645 0.000928 -0.015992 20 O 0.003820 -0.000027 -0.000006 0.000194 -0.015840 0.011742 21 H 0.000976 0.000079 0.000252 -0.000025 0.000845 0.002946 22 O 0.002712 -0.000553 0.001002 0.000438 -0.026195 -0.012980 23 O -0.006392 -0.000274 -0.000417 -0.000468 0.036757 -0.005109 7 8 9 10 11 12 1 C 0.002485 0.003052 0.005422 -0.005264 -0.002750 -0.000205 2 H 0.000289 0.002173 0.000486 -0.000589 -0.000956 -0.000086 3 H 0.000098 -0.000273 -0.000878 -0.000026 0.000105 0.000029 4 H 0.000110 0.000283 0.000491 -0.000158 -0.000225 -0.000002 5 C -0.001658 -0.005017 -0.008975 0.018478 0.004380 0.000314 6 C -0.006556 0.014215 0.017023 -0.039209 -0.004101 -0.000347 7 H 0.009073 0.000957 -0.000484 -0.001712 -0.001909 0.000052 8 C 0.000957 -0.009516 -0.002862 0.000101 0.001900 -0.000229 9 H -0.000484 -0.002862 -0.004047 -0.009459 0.004930 0.000162 10 H -0.001712 0.000101 -0.009459 0.029345 0.002114 0.000795 11 C -0.001909 0.001900 0.004930 0.002114 -0.002457 -0.000134 12 H 0.000052 -0.000229 0.000162 0.000795 -0.000134 -0.000099 13 H -0.000152 0.000417 0.003045 -0.004731 -0.001666 -0.000641 14 H -0.000073 0.000176 -0.001450 0.002967 -0.000122 0.000601 15 C 0.002933 -0.006222 0.000120 -0.003155 0.000423 -0.000202 16 H 0.000540 -0.000545 0.000236 -0.000597 -0.000698 -0.000194 17 H -0.000693 0.000193 0.000019 -0.000527 0.000532 0.000173 18 H 0.000095 -0.000158 -0.000067 0.000079 -0.000049 -0.000025 19 O -0.001770 0.003525 -0.000925 0.001415 0.000310 0.000046 20 O 0.005674 -0.001357 0.000956 -0.001702 -0.000919 -0.000098 21 H -0.000570 -0.003834 -0.000079 -0.000459 -0.000022 -0.000048 22 O 0.001061 -0.001787 -0.004475 0.017230 0.001542 0.000100 23 O -0.003499 0.004650 -0.000328 -0.001717 -0.000171 0.000026 13 14 15 16 17 18 1 C 0.000806 -0.001714 0.019848 0.003116 -0.000130 0.001897 2 H 0.000178 -0.000491 0.003483 0.000459 -0.000557 0.000734 3 H -0.000007 0.000087 -0.000321 0.000079 -0.000157 -0.000108 4 H 0.000016 -0.000120 0.003471 0.000212 0.000357 -0.000071 5 C -0.003598 0.005829 -0.018486 -0.013684 -0.005266 -0.003004 6 C 0.005134 -0.004291 0.027164 0.007729 0.000109 0.001377 7 H -0.000152 -0.000073 0.002933 0.000540 -0.000693 0.000095 8 C 0.000417 0.000176 -0.006222 -0.000545 0.000193 -0.000158 9 H 0.003045 -0.001450 0.000120 0.000236 0.000019 -0.000067 10 H -0.004731 0.002967 -0.003155 -0.000597 -0.000527 0.000079 11 C -0.001666 -0.000122 0.000423 -0.000698 0.000532 -0.000049 12 H -0.000641 0.000601 -0.000202 -0.000194 0.000173 -0.000025 13 H 0.002438 -0.001640 0.000872 0.000130 0.000276 -0.000024 14 H -0.001640 0.001578 -0.001248 -0.000400 -0.000229 -0.000015 15 C 0.000872 -0.001248 -0.034011 -0.000923 0.006584 -0.002402 16 H 0.000130 -0.000400 -0.000923 0.002432 0.000330 0.001138 17 H 0.000276 -0.000229 0.006584 0.000330 -0.000459 -0.000730 18 H -0.000024 -0.000015 -0.002402 0.001138 -0.000730 0.001452 19 O 0.000012 -0.000032 -0.007813 0.001876 0.000202 0.000857 20 O 0.000030 -0.000246 0.005403 -0.002365 0.000851 0.000202 21 H -0.000006 0.000019 -0.002697 -0.000051 -0.000064 -0.000381 22 O -0.000648 0.000603 0.005520 -0.000116 0.000235 0.000191 23 O 0.000008 0.000042 -0.004407 -0.001038 -0.000293 0.000100 19 20 21 22 23 1 C 0.006554 0.003820 0.000976 0.002712 -0.006392 2 H 0.000536 -0.000027 0.000079 -0.000553 -0.000274 3 H -0.001795 -0.000006 0.000252 0.001002 -0.000417 4 H 0.002645 0.000194 -0.000025 0.000438 -0.000468 5 C 0.000928 -0.015840 0.000845 -0.026195 0.036757 6 C -0.015992 0.011742 0.002946 -0.012980 -0.005109 7 H -0.001770 0.005674 -0.000570 0.001061 -0.003499 8 C 0.003525 -0.001357 -0.003834 -0.001787 0.004650 9 H -0.000925 0.000956 -0.000079 -0.004475 -0.000328 10 H 0.001415 -0.001702 -0.000459 0.017230 -0.001717 11 C 0.000310 -0.000919 -0.000022 0.001542 -0.000171 12 H 0.000046 -0.000098 -0.000048 0.000100 0.000026 13 H 0.000012 0.000030 -0.000006 -0.000648 0.000008 14 H -0.000032 -0.000246 0.000019 0.000603 0.000042 15 C -0.007813 0.005403 -0.002697 0.005520 -0.004407 16 H 0.001876 -0.002365 -0.000051 -0.000116 -0.001038 17 H 0.000202 0.000851 -0.000064 0.000235 -0.000293 18 H 0.000857 0.000202 -0.000381 0.000191 0.000100 19 O 0.279424 -0.076850 -0.007373 -0.031423 0.029945 20 O -0.076850 0.451519 0.029767 0.027477 -0.084188 21 H -0.007373 0.029767 -0.112149 -0.002017 0.020090 22 O -0.031423 0.027477 -0.002017 0.282662 -0.077733 23 O 0.029945 -0.084188 0.020090 -0.077733 0.451297 Mulliken charges and spin densities: 1 2 1 C -1.217810 0.002471 2 H 0.354837 -0.000388 3 H 0.306024 0.000165 4 H 0.150519 0.001443 5 C 1.735391 0.010138 6 C 0.571531 -0.016876 7 H 0.565699 0.004291 8 C -0.495602 -0.000157 9 H 0.124414 -0.001140 10 H 0.168163 0.003217 11 C -0.924874 0.000057 12 H 0.238753 -0.000012 13 H 0.207513 0.000248 14 H 0.313822 -0.000170 15 C -1.430546 -0.006066 16 H 0.260526 -0.002333 17 H 0.384370 0.000756 18 H 0.194965 0.001088 19 O -0.454848 0.184301 20 O -0.472519 0.354037 21 H 0.340648 -0.074797 22 O -0.466557 0.182845 23 O -0.454419 0.356882 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.406431 0.003691 5 C 1.735391 0.010138 6 C 1.137230 -0.012586 8 C -0.203025 0.001919 11 C -0.164786 0.000123 15 C -0.590684 -0.006555 19 O -0.454848 0.184301 20 O -0.472519 0.354037 22 O -0.466557 0.182845 23 O -0.113772 0.282084 APT charges: 1 1 C -2.403704 2 H 0.680549 3 H 0.543870 4 H 0.621974 5 C 1.374845 6 C -0.078865 7 H 0.751202 8 C -0.932741 9 H 0.486360 10 H 0.618847 11 C -2.335190 12 H 0.550322 13 H 0.946811 14 H 0.498991 15 C -2.340260 16 H 0.522865 17 H 0.623102 18 H 0.791871 19 O -0.152381 20 O -0.584408 21 H 0.620629 22 O -0.185840 23 O -0.618851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.557311 5 C 1.374845 6 C 0.672337 8 C 0.172465 11 C -0.339066 15 C -0.402421 19 O -0.152381 20 O -0.584408 22 O -0.185840 23 O 0.001778 Electronic spatial extent (au): = 1501.0575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3368 Y= 1.6238 Z= -0.5556 Tot= 4.6640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9989 YY= -63.1176 ZZ= -60.5854 XY= 1.4497 XZ= -0.7517 YZ= 1.6009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0982 YY= -0.2170 ZZ= 2.3152 XY= 1.4497 XZ= -0.7517 YZ= 1.6009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1545 YYY= 5.7283 ZZZ= 1.0643 XYY= -1.1863 XXY= -8.0666 XXZ= 0.1237 XZZ= 5.4058 YZZ= -1.6909 YYZ= -0.7758 XYZ= 1.2226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -978.3525 YYYY= -640.2634 ZZZZ= -296.8891 XXXY= -8.7815 XXXZ= -6.8929 YYYX= 16.1287 YYYZ= 3.0146 ZZZX= -4.5178 ZZZY= 1.2941 XXYY= -273.0509 XXZZ= -214.7361 YYZZ= -158.2953 XXYZ= 3.6094 YYXZ= -2.7624 ZZXY= -1.8523 N-N= 6.230896619619D+02 E-N=-2.503322361964D+03 KE= 5.336650175046D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.084 3.947 125.873 -9.513 -0.192 101.743 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00124 -1.39482 -0.49770 -0.46526 2 H(1) -0.00029 -1.30196 -0.46457 -0.43429 3 H(1) -0.00002 -0.08255 -0.02946 -0.02754 4 H(1) 0.00012 0.52674 0.18795 0.17570 5 C(13) 0.00208 2.33999 0.83497 0.78054 6 C(13) -0.00108 -1.21769 -0.43450 -0.40618 7 H(1) -0.00013 -0.58420 -0.20846 -0.19487 8 C(13) 0.00006 0.06954 0.02481 0.02320 9 H(1) -0.00001 -0.02577 -0.00920 -0.00860 10 H(1) 0.00037 1.64262 0.58613 0.54792 11 C(13) 0.00028 0.31021 0.11069 0.10347 12 H(1) 0.00001 0.05890 0.02102 0.01965 13 H(1) 0.00000 -0.00085 -0.00030 -0.00028 14 H(1) 0.00003 0.15401 0.05495 0.05137 15 C(13) -0.00199 -2.24166 -0.79988 -0.74774 16 H(1) 0.00011 0.48930 0.17460 0.16321 17 H(1) 0.00003 0.12234 0.04365 0.04081 18 H(1) 0.00040 1.78205 0.63588 0.59443 19 O(17) 0.02691 -16.31175 -5.82044 -5.44101 20 O(17) -0.00931 5.64283 2.01350 1.88225 21 H(1) -0.02594 -115.94435 -41.37183 -38.67487 22 O(17) 0.02693 -16.32538 -5.82530 -5.44556 23 O(17) -0.00663 4.01924 1.43417 1.34067 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002197 0.000039 -0.002235 2 Atom 0.001751 -0.000212 -0.001539 3 Atom -0.000270 -0.001134 0.001404 4 Atom -0.000453 0.001219 -0.000766 5 Atom 0.002800 0.005829 -0.008629 6 Atom 0.007737 -0.003204 -0.004533 7 Atom 0.003165 -0.003412 0.000247 8 Atom 0.007346 -0.002738 -0.004608 9 Atom 0.004483 -0.002287 -0.002196 10 Atom 0.006295 -0.002516 -0.003779 11 Atom 0.002797 -0.001236 -0.001561 12 Atom 0.001716 -0.001085 -0.000630 13 Atom 0.001676 -0.000776 -0.000900 14 Atom 0.001827 -0.000641 -0.001186 15 Atom 0.001113 -0.001902 0.000789 16 Atom 0.001119 -0.001738 0.000619 17 Atom 0.001985 -0.000538 -0.001447 18 Atom -0.000466 0.003157 -0.002691 19 Atom -0.451352 0.717288 -0.265935 20 Atom -0.769094 1.127604 -0.358510 21 Atom -0.067167 0.140465 -0.073298 22 Atom -0.027730 0.470206 -0.442476 23 Atom -0.183912 0.959893 -0.775981 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002724 -0.003584 0.002794 2 Atom -0.002032 -0.001635 0.000826 3 Atom -0.001393 -0.004699 0.002678 4 Atom -0.003100 -0.002938 0.003008 5 Atom -0.002512 0.003023 0.001953 6 Atom -0.001895 0.004402 -0.001193 7 Atom -0.000984 0.008364 -0.003549 8 Atom -0.003054 -0.000314 0.000693 9 Atom -0.001025 -0.002460 0.000421 10 Atom 0.002291 0.000886 0.000186 11 Atom -0.000975 0.000862 -0.000300 12 Atom -0.000300 0.001318 -0.000221 13 Atom -0.000088 0.000231 -0.000042 14 Atom -0.000881 0.000340 -0.000151 15 Atom -0.004392 0.004228 -0.001170 16 Atom -0.003751 0.004928 -0.003695 17 Atom -0.002219 0.001334 -0.000950 18 Atom -0.003893 0.001216 -0.002159 19 Atom 0.148410 -0.050568 -0.568641 20 Atom 0.263270 -0.119340 -0.930997 21 Atom 0.067970 -0.024351 -0.048073 22 Atom 0.671611 0.208392 0.246882 23 Atom 1.065109 0.163082 0.266921 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -0.622 -0.222 -0.207 0.3291 -0.3358 0.8826 1 C(13) Bbb -0.0018 -0.240 -0.086 -0.080 0.6074 0.7909 0.0744 Bcc 0.0064 0.862 0.308 0.288 0.7230 -0.5115 -0.4643 Baa -0.0022 -1.181 -0.421 -0.394 0.3860 0.0110 0.9224 2 H(1) Bbb -0.0015 -0.775 -0.277 -0.258 0.4505 0.8703 -0.1989 Bcc 0.0037 1.956 0.698 0.652 0.8050 -0.4924 -0.3310 Baa -0.0044 -2.340 -0.835 -0.781 0.6848 -0.2655 0.6786 3 H(1) Bbb -0.0021 -1.121 -0.400 -0.374 0.4393 0.8934 -0.0938 Bcc 0.0065 3.461 1.235 1.154 -0.5814 0.3623 0.7285 Baa -0.0036 -1.896 -0.677 -0.632 0.6710 -0.0309 0.7408 4 H(1) Bbb -0.0026 -1.375 -0.491 -0.459 0.5052 0.7503 -0.4264 Bcc 0.0061 3.271 1.167 1.091 -0.5426 0.6604 0.5191 Baa -0.0098 -1.313 -0.469 -0.438 -0.2607 -0.1610 0.9519 5 C(13) Bbb 0.0025 0.340 0.121 0.114 0.8357 0.4560 0.3060 Bcc 0.0073 0.973 0.347 0.325 -0.4834 0.8753 0.0156 Baa -0.0061 -0.815 -0.291 -0.272 -0.2703 0.2123 0.9391 6 C(13) Bbb -0.0035 -0.463 -0.165 -0.155 0.2233 0.9626 -0.1534 Bcc 0.0095 1.278 0.456 0.426 0.9365 -0.1683 0.3076 Baa -0.0079 -4.205 -1.500 -1.403 -0.5080 0.4643 0.7255 7 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 0.4544 0.8600 -0.2323 Bcc 0.0109 5.791 2.066 1.932 0.7318 -0.2116 0.6479 Baa -0.0049 -0.656 -0.234 -0.219 -0.0774 -0.4037 0.9116 8 C(13) Bbb -0.0033 -0.447 -0.159 -0.149 0.2621 0.8740 0.4093 Bcc 0.0082 1.103 0.393 0.368 0.9619 -0.2706 -0.0382 Baa -0.0030 -1.609 -0.574 -0.537 0.2919 -0.1363 0.9467 9 H(1) Bbb -0.0024 -1.299 -0.463 -0.433 0.1761 0.9805 0.0869 Bcc 0.0054 2.907 1.037 0.970 0.9401 -0.1414 -0.3103 Baa -0.0039 -2.057 -0.734 -0.686 -0.0907 0.0165 0.9957 10 H(1) Bbb -0.0031 -1.641 -0.586 -0.547 -0.2340 0.9715 -0.0374 Bcc 0.0069 3.698 1.320 1.234 0.9680 0.2364 0.0842 Baa -0.0018 -0.237 -0.085 -0.079 -0.1051 0.3361 0.9359 11 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.2719 0.9150 -0.2981 Bcc 0.0032 0.429 0.153 0.143 0.9566 -0.2232 0.1875 Baa -0.0013 -0.675 -0.241 -0.225 -0.3134 0.4817 0.8184 12 H(1) Bbb -0.0011 -0.577 -0.206 -0.192 0.2836 0.8699 -0.4035 Bcc 0.0023 1.252 0.447 0.417 0.9063 -0.1057 0.4092 Baa -0.0009 -0.495 -0.177 -0.165 -0.0786 0.2241 0.9714 13 H(1) Bbb -0.0008 -0.412 -0.147 -0.137 0.0559 0.9739 -0.2202 Bcc 0.0017 0.907 0.324 0.302 0.9953 -0.0370 0.0890 Baa -0.0012 -0.658 -0.235 -0.219 -0.0645 0.1560 0.9856 14 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 0.3173 0.9397 -0.1280 Bcc 0.0022 1.147 0.409 0.383 0.9461 -0.3045 0.1101 Baa -0.0055 -0.742 -0.265 -0.248 0.6534 0.6910 -0.3092 15 C(13) Bbb -0.0015 -0.203 -0.073 -0.068 -0.2564 0.5863 0.7684 Bcc 0.0070 0.946 0.337 0.315 0.7123 -0.4228 0.5603 Baa -0.0045 -2.380 -0.849 -0.794 0.1819 0.8707 0.4569 16 H(1) Bbb -0.0040 -2.160 -0.771 -0.720 0.7445 0.1815 -0.6424 Bcc 0.0085 4.540 1.620 1.514 0.6423 -0.4570 0.6153 Baa -0.0020 -1.093 -0.390 -0.365 0.0629 0.5957 0.8007 17 H(1) Bbb -0.0017 -0.926 -0.331 -0.309 0.5674 0.6387 -0.5197 Bcc 0.0038 2.019 0.721 0.674 0.8210 -0.4870 0.2978 Baa -0.0034 -1.818 -0.649 -0.606 0.0952 0.3616 0.9275 18 H(1) Bbb -0.0029 -1.553 -0.554 -0.518 0.8518 0.4526 -0.2639 Bcc 0.0063 3.371 1.203 1.125 -0.5152 0.8151 -0.2649 Baa -0.5300 38.349 13.684 12.792 -0.2442 0.4262 0.8710 19 O(17) Bbb -0.4642 33.591 11.986 11.205 0.9638 0.0073 0.2667 Bcc 0.9942 -71.940 -25.670 -23.996 0.1073 0.9046 -0.4125 Baa -0.8121 58.764 20.969 19.602 -0.6350 0.4026 0.6593 20 O(17) Bbb -0.7987 57.793 20.622 19.278 0.7631 0.1937 0.6166 Bcc 1.6108 -116.557 -41.590 -38.879 0.1205 0.8946 -0.4302 Baa -0.0956 -50.997 -18.197 -17.011 0.7622 -0.0889 0.6412 21 H(1) Bbb -0.0766 -40.885 -14.589 -13.638 -0.5803 0.3450 0.7377 Bcc 0.1722 91.881 32.786 30.648 0.2868 0.9344 -0.2114 Baa -0.5352 38.728 13.819 12.918 -0.5827 0.1955 0.7888 22 O(17) Bbb -0.4736 34.271 12.229 11.432 0.5879 -0.5688 0.5753 Bcc 1.0088 -72.999 -26.048 -24.350 0.5611 0.7989 0.2165 Baa -0.8224 59.508 21.234 19.850 0.7977 -0.4106 -0.4416 23 O(17) Bbb -0.8151 58.977 21.045 19.673 0.3231 -0.3274 0.8879 Bcc 1.6375 -118.486 -42.279 -39.523 0.5092 0.8510 0.1285 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004439 -0.000335687 -0.001300617 2 1 0.003300384 -0.000972527 -0.000526792 3 1 -0.000564583 0.001632362 -0.003241786 4 1 -0.001471361 -0.003349871 -0.001272745 5 6 0.005939866 -0.000101485 0.000687731 6 6 0.003390451 -0.004189300 0.003934130 7 1 -0.000466262 0.001532950 0.002426657 8 6 0.000387951 0.000862677 -0.000787033 9 1 0.000744361 -0.000098223 -0.003588176 10 1 0.000382869 0.004097670 0.000290979 11 6 0.000970243 -0.000349942 0.000425288 12 1 0.000191012 0.000507777 0.003993713 13 1 0.003854994 0.001673191 -0.000785620 14 1 0.001031667 -0.003374948 -0.000228530 15 6 -0.000180313 -0.000747983 0.000988199 16 1 -0.001764013 0.000434575 0.003241219 17 1 0.003168034 -0.000887721 0.001196872 18 1 -0.001220719 -0.003722502 -0.000274818 19 8 0.000554808 -0.008336937 -0.015352726 20 8 -0.012458991 0.001580908 0.015368588 21 1 -0.002135545 0.000454197 0.000716004 22 8 0.007836529 0.000463147 -0.014445268 23 8 -0.011486941 0.013227669 0.008534729 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368588 RMS 0.004829315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019788016 RMS 0.003713637 Search for a saddle point. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15152 0.00165 0.00181 0.00218 0.00306 Eigenvalues --- 0.00375 0.00673 0.02241 0.03136 0.03292 Eigenvalues --- 0.03721 0.03830 0.04147 0.04369 0.04390 Eigenvalues --- 0.04465 0.04527 0.04565 0.04610 0.04956 Eigenvalues --- 0.06579 0.07109 0.07262 0.08004 0.09029 Eigenvalues --- 0.10808 0.11218 0.11967 0.12065 0.12356 Eigenvalues --- 0.13040 0.13971 0.14387 0.14480 0.14837 Eigenvalues --- 0.15832 0.16040 0.17380 0.20210 0.20893 Eigenvalues --- 0.21429 0.21777 0.23552 0.24278 0.25374 Eigenvalues --- 0.27571 0.28176 0.28470 0.29795 0.32054 Eigenvalues --- 0.32543 0.32748 0.32970 0.33183 0.33314 Eigenvalues --- 0.33376 0.33399 0.33441 0.33635 0.33783 Eigenvalues --- 0.33926 0.34187 0.39847 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65519 -0.65219 -0.23908 0.23448 -0.08064 R10 D55 D52 A38 A37 1 0.06705 -0.06284 -0.05574 -0.04908 -0.03201 RFO step: Lambda0=3.975645367D-07 Lambda=-5.01400007D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03859140 RMS(Int)= 0.00030142 Iteration 2 RMS(Cart)= 0.00045112 RMS(Int)= 0.00003975 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06797 -0.00338 0.00000 -0.01070 -0.01070 2.05727 R2 2.06793 -0.00358 0.00000 -0.01012 -0.01012 2.05781 R3 2.06857 -0.00383 0.00000 -0.01102 -0.01102 2.05754 R4 2.88680 -0.00702 0.00000 -0.01918 -0.01918 2.86761 R5 2.93916 -0.00908 0.00000 -0.01822 -0.01826 2.92089 R6 2.88497 -0.00700 0.00000 -0.01836 -0.01836 2.86662 R7 2.80757 -0.01084 0.00000 -0.04030 -0.04031 2.76726 R8 2.06738 -0.00275 0.00000 -0.00667 -0.00667 2.06071 R9 2.89438 -0.00808 0.00000 -0.02290 -0.02290 2.87148 R10 2.77685 -0.01071 0.00000 -0.03958 -0.03959 2.73726 R11 2.07153 -0.00362 0.00000 -0.01050 -0.01050 2.06102 R12 2.07247 -0.00411 0.00000 -0.01167 -0.01167 2.06080 R13 2.90126 -0.00689 0.00000 -0.02135 -0.02135 2.87991 R14 2.07282 -0.00396 0.00000 -0.01131 -0.01131 2.06150 R15 2.07012 -0.00427 0.00000 -0.01262 -0.01262 2.05750 R16 2.06957 -0.00343 0.00000 -0.01049 -0.01049 2.05909 R17 2.06751 -0.00363 0.00000 -0.01038 -0.01038 2.05713 R18 2.06839 -0.00340 0.00000 -0.01120 -0.01120 2.05719 R19 2.06965 -0.00388 0.00000 -0.01109 -0.01109 2.05856 R20 2.60880 -0.01979 0.00000 -0.05453 -0.05452 2.55428 R21 2.27852 -0.00679 0.00000 -0.03021 -0.03017 2.24835 R22 2.25234 -0.00723 0.00000 -0.02793 -0.02789 2.22445 R23 2.61133 -0.01943 0.00000 -0.05212 -0.05212 2.55921 A1 1.90108 0.00072 0.00000 0.00161 0.00160 1.90268 A2 1.88655 0.00072 0.00000 0.00275 0.00275 1.88930 A3 1.93161 -0.00094 0.00000 -0.00201 -0.00202 1.92959 A4 1.89083 0.00077 0.00000 0.00349 0.00348 1.89431 A5 1.94060 -0.00079 0.00000 -0.00381 -0.00381 1.93678 A6 1.91190 -0.00040 0.00000 -0.00170 -0.00170 1.91020 A7 1.98339 -0.00075 0.00000 -0.00473 -0.00476 1.97863 A8 1.96837 0.00031 0.00000 -0.00290 -0.00301 1.96535 A9 1.76692 0.00058 0.00000 0.00965 0.00967 1.77659 A10 1.97137 -0.00026 0.00000 -0.00614 -0.00614 1.96522 A11 1.86234 0.00002 0.00000 -0.00220 -0.00224 1.86010 A12 1.89441 0.00024 0.00000 0.00915 0.00919 1.90360 A13 1.92026 0.00061 0.00000 -0.00700 -0.00707 1.91320 A14 2.06306 -0.00361 0.00000 -0.01217 -0.01216 2.05090 A15 1.85504 0.00051 0.00000 0.00052 0.00048 1.85552 A16 1.91356 0.00130 0.00000 0.00047 0.00028 1.91384 A17 1.84946 -0.00004 0.00000 0.00847 0.00846 1.85792 A18 1.84850 0.00156 0.00000 0.01300 0.01307 1.86156 A19 1.91456 0.00105 0.00000 -0.00075 -0.00079 1.91376 A20 1.84851 0.00099 0.00000 0.00543 0.00546 1.85397 A21 2.01009 -0.00375 0.00000 -0.01217 -0.01219 1.99790 A22 1.85578 -0.00035 0.00000 0.00224 0.00223 1.85801 A23 1.92428 0.00086 0.00000 0.00038 0.00033 1.92462 A24 1.90296 0.00145 0.00000 0.00625 0.00627 1.90923 A25 1.94610 -0.00066 0.00000 -0.00357 -0.00359 1.94251 A26 1.91605 0.00009 0.00000 0.00500 0.00500 1.92105 A27 1.96493 -0.00108 0.00000 -0.00643 -0.00645 1.95849 A28 1.87757 0.00056 0.00000 0.00411 0.00411 1.88168 A29 1.88340 0.00064 0.00000 -0.00020 -0.00024 1.88316 A30 1.87223 0.00058 0.00000 0.00168 0.00169 1.87392 A31 1.92814 -0.00077 0.00000 -0.00386 -0.00387 1.92427 A32 1.93721 -0.00095 0.00000 -0.00438 -0.00439 1.93282 A33 1.91947 -0.00041 0.00000 0.00039 0.00039 1.91987 A34 1.89591 0.00067 0.00000 0.00019 0.00017 1.89608 A35 1.89136 0.00079 0.00000 0.00472 0.00472 1.89609 A36 1.89067 0.00075 0.00000 0.00328 0.00328 1.89395 A37 1.96489 -0.00327 0.00000 -0.00162 -0.00168 1.96321 A38 1.79133 0.00078 0.00000 0.00868 0.00872 1.80004 A39 2.80590 0.00005 0.00000 -0.01323 -0.01322 2.79268 A40 1.92347 -0.00286 0.00000 0.00230 0.00228 1.92575 A41 1.75539 -0.00031 0.00000 0.00899 0.00899 1.76438 D1 -1.23081 0.00038 0.00000 0.00585 0.00581 -1.22499 D2 1.04165 -0.00040 0.00000 -0.00996 -0.00996 1.03169 D3 3.06257 0.00034 0.00000 0.00490 0.00494 3.06750 D4 0.88454 0.00012 0.00000 0.00394 0.00390 0.88845 D5 -3.12618 -0.00067 0.00000 -0.01187 -0.01187 -3.13805 D6 -1.10527 0.00007 0.00000 0.00299 0.00303 -1.10224 D7 2.97391 0.00032 0.00000 0.00477 0.00473 2.97864 D8 -1.03682 -0.00047 0.00000 -0.01104 -0.01104 -1.04786 D9 0.98409 0.00027 0.00000 0.00382 0.00386 0.98795 D10 2.87755 -0.00055 0.00000 -0.02914 -0.02908 2.84847 D11 0.66156 0.00013 0.00000 -0.01272 -0.01273 0.64883 D12 -1.41077 -0.00002 0.00000 -0.02235 -0.02237 -1.43314 D13 0.60659 -0.00005 0.00000 -0.01492 -0.01487 0.59172 D14 -1.60940 0.00063 0.00000 0.00150 0.00147 -1.60792 D15 2.60146 0.00047 0.00000 -0.00812 -0.00816 2.59330 D16 -1.47358 -0.00021 0.00000 -0.02119 -0.02115 -1.49473 D17 2.59362 0.00047 0.00000 -0.00477 -0.00480 2.58882 D18 0.52129 0.00032 0.00000 -0.01440 -0.01444 0.50685 D19 2.98101 0.00085 0.00000 0.01240 0.01239 2.99340 D20 -1.19797 0.00056 0.00000 0.00717 0.00718 -1.19079 D21 0.89397 0.00061 0.00000 0.00873 0.00872 0.90269 D22 -1.02363 -0.00018 0.00000 -0.00261 -0.00257 -1.02620 D23 1.08058 -0.00047 0.00000 -0.00783 -0.00778 1.07280 D24 -3.11067 -0.00041 0.00000 -0.00628 -0.00624 -3.11691 D25 1.03790 -0.00015 0.00000 -0.00303 -0.00307 1.03482 D26 -3.14108 -0.00045 0.00000 -0.00826 -0.00828 3.13382 D27 -1.04915 -0.00039 0.00000 -0.00670 -0.00674 -1.05589 D28 3.09121 0.00028 0.00000 0.01041 0.01038 3.10159 D29 1.01238 0.00085 0.00000 0.01218 0.01220 1.02457 D30 -1.11710 0.00101 0.00000 0.01565 0.01569 -1.10141 D31 -0.99620 0.00000 0.00000 -0.02455 -0.02450 -1.02070 D32 -2.99225 -0.00061 0.00000 -0.02963 -0.02958 -3.02184 D33 1.18656 -0.00086 0.00000 -0.03399 -0.03392 1.15264 D34 3.06780 0.00099 0.00000 -0.00464 -0.00464 3.06316 D35 1.07174 0.00038 0.00000 -0.00973 -0.00972 1.06202 D36 -1.03262 0.00013 0.00000 -0.01409 -0.01406 -1.04668 D37 1.07957 -0.00038 0.00000 -0.02142 -0.02150 1.05807 D38 -0.91649 -0.00099 0.00000 -0.02651 -0.02658 -0.94307 D39 -3.02086 -0.00124 0.00000 -0.03086 -0.03092 -3.05178 D40 -1.70045 -0.00127 0.00000 0.01079 0.01085 -1.68960 D41 0.34228 -0.00035 0.00000 0.00705 0.00701 0.34930 D42 2.37433 0.00183 0.00000 0.01748 0.01751 2.39184 D43 0.92721 -0.00005 0.00000 -0.00943 -0.00944 0.91778 D44 3.00623 0.00028 0.00000 -0.00331 -0.00332 3.00291 D45 -1.19259 0.00037 0.00000 -0.00196 -0.00198 -1.19457 D46 3.10490 -0.00084 0.00000 -0.01957 -0.01956 3.08535 D47 -1.09926 -0.00051 0.00000 -0.01345 -0.01344 -1.11271 D48 0.98510 -0.00042 0.00000 -0.01209 -0.01210 0.97300 D49 -1.14712 0.00007 0.00000 -0.01300 -0.01298 -1.16011 D50 0.93190 0.00041 0.00000 -0.00688 -0.00687 0.92502 D51 3.01626 0.00050 0.00000 -0.00552 -0.00553 3.01073 D52 -1.35101 0.00000 0.00000 -0.00324 -0.00309 -1.35410 D53 0.35648 0.00008 0.00000 -0.02207 -0.02206 0.33443 D54 -0.07368 0.00036 0.00000 0.02134 0.02130 -0.05237 D55 1.05109 0.00058 0.00000 0.00100 0.00088 1.05197 Item Value Threshold Converged? Maximum Force 0.019788 0.000450 NO RMS Force 0.003714 0.000300 NO Maximum Displacement 0.132653 0.001800 NO RMS Displacement 0.038569 0.001200 NO Predicted change in Energy=-2.574381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467382 1.405254 1.418737 2 1 0 -1.541127 1.566905 1.340499 3 1 0 -0.270086 0.727615 2.248003 4 1 0 0.006694 2.361725 1.633010 5 6 0 0.083689 0.848130 0.119250 6 6 0 -0.353694 -0.608261 -0.157724 7 1 0 -0.187662 -0.846810 -1.208761 8 6 0 -1.765854 -1.004534 0.239417 9 1 0 -1.906009 -0.840088 1.308446 10 1 0 -1.836268 -2.081141 0.080625 11 6 0 -2.864153 -0.303587 -0.551112 12 1 0 -2.708335 -0.409768 -1.625593 13 1 0 -3.833045 -0.738117 -0.310534 14 1 0 -2.919682 0.760736 -0.324376 15 6 0 -0.166861 1.766639 -1.061723 16 1 0 0.369098 1.407710 -1.938615 17 1 0 -1.228799 1.811092 -1.297097 18 1 0 0.178659 2.773524 -0.830494 19 8 0 1.520911 0.807070 0.396896 20 8 0 2.230729 0.285447 -0.628320 21 1 0 2.046592 -0.884699 -0.516907 22 8 0 0.544067 -1.454114 0.601679 23 8 0 1.550588 -1.900000 -0.187096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088659 0.000000 3 H 1.088946 1.772996 0.000000 4 H 1.088805 1.764384 1.767806 0.000000 5 C 1.517476 2.155949 2.161312 2.142047 0.000000 6 C 2.559765 2.895862 2.753012 3.486750 1.545670 7 H 3.471856 3.762528 3.799319 4.290470 2.170269 8 C 2.980588 2.806275 3.045009 4.051632 2.620613 9 H 2.668965 2.434703 2.452897 3.743712 2.867606 10 H 3.977354 3.870740 3.878087 5.054252 3.502621 11 C 3.541886 2.971083 3.953177 4.485091 3.235060 12 H 4.193342 3.750642 4.716296 5.066660 3.524512 13 H 4.348804 3.645809 4.624841 5.303769 4.247552 14 H 3.076949 2.306974 3.693046 3.867583 3.037216 15 C 2.524598 2.774739 3.470521 2.765110 1.516949 16 H 3.459988 3.798275 4.289389 3.714564 2.151603 17 H 2.849598 2.667225 3.828940 3.227254 2.157767 18 H 2.710825 3.021061 3.723474 2.503598 2.148994 19 O 2.314151 3.292995 2.576932 2.497556 1.464370 20 O 3.567102 4.443566 3.837032 3.790894 2.342062 21 H 3.912885 4.725679 3.951111 4.395747 2.694509 22 O 3.141115 3.744389 2.851871 3.989116 2.396876 23 O 4.192327 4.889956 4.018572 4.884536 3.130153 6 7 8 9 10 6 C 0.000000 7 H 1.090482 0.000000 8 C 1.519523 2.147740 0.000000 9 H 2.147808 3.047801 1.090646 0.000000 10 H 2.103380 2.429812 1.090530 1.747175 0.000000 11 C 2.559294 2.809128 1.523983 2.159590 2.148333 12 H 2.781793 2.592016 2.172621 3.072050 2.542670 13 H 3.485125 3.755988 2.155621 2.518921 2.437999 14 H 2.913112 3.290939 2.182970 2.501256 3.068237 15 C 2.547994 2.617666 3.453860 3.929041 4.347101 16 H 2.785344 2.434242 3.888543 4.557644 4.594894 17 H 2.813761 2.855909 3.252238 3.778389 4.173321 18 H 3.488910 3.658428 4.381730 4.688187 5.334589 19 O 2.413485 2.869264 3.756266 3.909966 4.439869 20 O 2.774782 2.732678 4.288321 4.704305 4.758550 21 H 2.442704 2.339228 3.888590 4.353958 4.106716 22 O 1.448494 2.044978 2.380986 2.622865 2.516079 23 O 2.301247 2.274757 3.461584 3.912559 3.402246 11 12 13 14 15 11 C 0.000000 12 H 1.090901 0.000000 13 H 1.088781 1.761297 0.000000 14 H 1.089623 1.762928 1.755273 0.000000 15 C 3.438306 3.393197 4.503220 3.022176 0.000000 16 H 3.912496 3.587730 4.991315 3.720271 1.088587 17 H 2.775382 2.688709 3.775429 2.215518 1.088618 18 H 4.336517 4.370385 5.356841 3.729234 1.089343 19 O 4.621804 4.843313 5.617197 4.499027 2.428357 20 O 5.129400 5.086475 6.157761 5.181217 2.851352 21 H 4.945127 4.905514 5.885083 5.235303 3.496540 22 O 3.777381 4.077931 4.528122 4.214345 3.693993 23 O 4.708607 4.735872 5.508966 5.204006 4.142324 16 17 18 19 20 16 H 0.000000 17 H 1.768484 0.000000 18 H 1.769080 1.767748 0.000000 19 O 2.672462 3.382097 2.678632 0.000000 20 O 2.538113 3.839686 3.231469 1.351665 0.000000 21 H 3.176536 4.313255 4.119479 1.993353 1.189773 22 O 3.830633 4.172526 4.478568 2.471662 2.717314 23 O 3.924880 4.767525 4.913041 2.769504 2.330975 21 22 23 21 H 0.000000 22 O 1.957817 0.000000 23 O 1.177128 1.354276 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497315 1.384093 1.425790 2 1 0 -1.573795 1.524738 1.344620 3 1 0 -0.289476 0.704799 2.251119 4 1 0 -0.043302 2.348358 1.648415 5 6 0 0.069535 0.847159 0.124593 6 6 0 -0.337536 -0.615744 -0.164027 7 1 0 -0.162938 -0.843614 -1.216045 8 6 0 -1.742896 -1.042978 0.225057 9 1 0 -1.890200 -0.888801 1.294655 10 1 0 -1.791121 -2.119651 0.058608 11 6 0 -2.852158 -0.358703 -0.564770 12 1 0 -2.690341 -0.454276 -1.639361 13 1 0 -3.813004 -0.814216 -0.330837 14 1 0 -2.929848 0.702695 -0.330938 15 6 0 -0.195101 1.768643 -1.050978 16 1 0 0.351130 1.426622 -1.928289 17 1 0 -1.256856 1.793445 -1.290041 18 1 0 0.129309 2.780618 -0.811536 19 8 0 1.506274 0.832973 0.407364 20 8 0 2.230130 0.332808 -0.618729 21 1 0 2.069100 -0.841537 -0.516053 22 8 0 0.574249 -1.448695 0.592924 23 8 0 1.592369 -1.868837 -0.195097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6861874 1.1887100 0.8937723 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 630.5734448209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 630.5564768895 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.003774 0.001998 -0.011116 Ang= -1.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153054968 A.U. after 19 cycles NFock= 19 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209892 0.000077099 0.000061891 2 1 0.000145857 0.000029107 0.000083993 3 1 0.000006460 -0.000001197 -0.000002922 4 1 0.000018192 -0.000003505 -0.000001031 5 6 -0.000222699 0.000286120 -0.000070092 6 6 -0.000244178 0.000042983 -0.000103477 7 1 -0.000118905 -0.000025591 -0.000015357 8 6 -0.000115784 -0.000040327 0.000025395 9 1 0.000108130 -0.000014714 0.000035564 10 1 -0.000099049 0.000011143 -0.000094326 11 6 -0.000152414 0.000077367 0.000033116 12 1 0.000042549 0.000067224 -0.000007651 13 1 -0.000010457 -0.000047629 -0.000044564 14 1 -0.000175653 -0.000174842 -0.000043039 15 6 0.000010601 0.000073713 -0.000156787 16 1 -0.000031032 0.000009000 -0.000011029 17 1 0.000052955 -0.000003119 -0.000008257 18 1 0.000001548 0.000009593 0.000015576 19 8 -0.000402107 0.000530392 0.001225733 20 8 0.001156985 -0.000367417 -0.000927847 21 1 -0.000233287 -0.000141806 -0.000528394 22 8 -0.000802683 0.000201690 0.000981012 23 8 0.001274864 -0.000595283 -0.000447505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274864 RMS 0.000360242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583177 RMS 0.000250619 Search for a saddle point. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.15151 0.00127 0.00181 0.00205 0.00303 Eigenvalues --- 0.00368 0.00627 0.02242 0.03136 0.03293 Eigenvalues --- 0.03721 0.03833 0.04150 0.04370 0.04391 Eigenvalues --- 0.04465 0.04528 0.04568 0.04610 0.04956 Eigenvalues --- 0.06579 0.07108 0.07262 0.08010 0.09037 Eigenvalues --- 0.10808 0.11220 0.11967 0.12065 0.12356 Eigenvalues --- 0.13046 0.13975 0.14407 0.14481 0.14840 Eigenvalues --- 0.15832 0.16062 0.17408 0.20246 0.20907 Eigenvalues --- 0.21429 0.21770 0.23558 0.24275 0.25377 Eigenvalues --- 0.27615 0.28223 0.28664 0.29798 0.32122 Eigenvalues --- 0.32545 0.32750 0.32976 0.33184 0.33316 Eigenvalues --- 0.33377 0.33404 0.33452 0.33649 0.33835 Eigenvalues --- 0.33922 0.34189 0.41476 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65520 -0.65206 -0.23910 0.23516 -0.08033 R10 D55 D52 A38 A37 1 0.06720 -0.06250 -0.05584 -0.04841 -0.03164 RFO step: Lambda0=1.172378930D-08 Lambda=-5.84564300D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01255118 RMS(Int)= 0.00022560 Iteration 2 RMS(Cart)= 0.00023158 RMS(Int)= 0.00007017 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05727 -0.00014 0.00000 -0.00062 -0.00062 2.05665 R2 2.05781 0.00000 0.00000 -0.00004 -0.00004 2.05777 R3 2.05754 0.00000 0.00000 -0.00003 -0.00003 2.05751 R4 2.86761 0.00017 0.00000 0.00059 0.00059 2.86820 R5 2.92089 0.00051 0.00000 0.00145 0.00151 2.92240 R6 2.86662 0.00017 0.00000 0.00015 0.00015 2.86677 R7 2.76726 0.00059 0.00000 0.00093 0.00094 2.76820 R8 2.06071 0.00000 0.00000 0.00009 0.00009 2.06080 R9 2.87148 0.00038 0.00000 0.00086 0.00086 2.87234 R10 2.73726 0.00055 0.00000 0.00120 0.00123 2.73849 R11 2.06102 0.00002 0.00000 0.00007 0.00007 2.06109 R12 2.06080 0.00001 0.00000 -0.00004 -0.00004 2.06076 R13 2.87991 0.00021 0.00000 0.00084 0.00084 2.88075 R14 2.06150 0.00001 0.00000 0.00013 0.00013 2.06163 R15 2.05750 0.00002 0.00000 -0.00006 -0.00006 2.05744 R16 2.05909 -0.00017 0.00000 -0.00054 -0.00054 2.05855 R17 2.05713 -0.00001 0.00000 -0.00010 -0.00010 2.05703 R18 2.05719 -0.00005 0.00000 0.00006 0.00006 2.05725 R19 2.05856 0.00001 0.00000 -0.00007 -0.00007 2.05849 R20 2.55428 0.00158 0.00000 0.00510 0.00510 2.55938 R21 2.24835 0.00022 0.00000 0.00091 0.00085 2.24919 R22 2.22445 0.00013 0.00000 -0.00070 -0.00077 2.22368 R23 2.55921 0.00154 0.00000 0.00426 0.00426 2.56347 A1 1.90268 -0.00004 0.00000 -0.00001 -0.00001 1.90268 A2 1.88930 -0.00004 0.00000 0.00005 0.00005 1.88935 A3 1.92959 0.00014 0.00000 0.00120 0.00120 1.93080 A4 1.89431 0.00001 0.00000 -0.00029 -0.00029 1.89403 A5 1.93678 -0.00003 0.00000 -0.00052 -0.00052 1.93626 A6 1.91020 -0.00004 0.00000 -0.00044 -0.00044 1.90975 A7 1.97863 0.00006 0.00000 -0.00029 -0.00026 1.97837 A8 1.96535 0.00001 0.00000 0.00041 0.00041 1.96576 A9 1.77659 -0.00007 0.00000 -0.00099 -0.00100 1.77560 A10 1.96522 -0.00003 0.00000 -0.00108 -0.00111 1.96411 A11 1.86010 0.00001 0.00000 0.00033 0.00034 1.86044 A12 1.90360 0.00002 0.00000 0.00179 0.00179 1.90539 A13 1.91320 -0.00011 0.00000 0.00006 0.00001 1.91321 A14 2.05090 0.00050 0.00000 0.00168 0.00170 2.05260 A15 1.85552 -0.00017 0.00000 0.00016 0.00022 1.85574 A16 1.91384 -0.00022 0.00000 -0.00243 -0.00242 1.91142 A17 1.85792 0.00010 0.00000 0.00109 0.00108 1.85900 A18 1.86156 -0.00013 0.00000 -0.00046 -0.00050 1.86106 A19 1.91376 -0.00019 0.00000 -0.00106 -0.00106 1.91270 A20 1.85397 -0.00015 0.00000 -0.00083 -0.00083 1.85314 A21 1.99790 0.00052 0.00000 0.00173 0.00173 1.99963 A22 1.85801 0.00010 0.00000 0.00070 0.00070 1.85870 A23 1.92462 -0.00006 0.00000 0.00157 0.00157 1.92619 A24 1.90923 -0.00025 0.00000 -0.00227 -0.00227 1.90695 A25 1.94251 -0.00003 0.00000 -0.00029 -0.00029 1.94222 A26 1.92105 -0.00004 0.00000 -0.00043 -0.00043 1.92063 A27 1.95849 0.00021 0.00000 0.00173 0.00173 1.96022 A28 1.88168 0.00001 0.00000 -0.00047 -0.00047 1.88120 A29 1.88316 -0.00007 0.00000 -0.00049 -0.00049 1.88266 A30 1.87392 -0.00009 0.00000 -0.00012 -0.00012 1.87380 A31 1.92427 0.00004 0.00000 0.00030 0.00030 1.92457 A32 1.93282 0.00001 0.00000 -0.00127 -0.00127 1.93155 A33 1.91987 -0.00002 0.00000 0.00035 0.00035 1.92021 A34 1.89608 -0.00003 0.00000 -0.00003 -0.00003 1.89605 A35 1.89609 0.00000 0.00000 0.00039 0.00039 1.89648 A36 1.89395 0.00000 0.00000 0.00029 0.00029 1.89424 A37 1.96321 0.00032 0.00000 0.00103 0.00096 1.96417 A38 1.80004 -0.00009 0.00000 0.00098 0.00058 1.80062 A39 2.79268 -0.00008 0.00000 0.00392 0.00349 2.79617 A40 1.92575 0.00029 0.00000 0.00062 0.00052 1.92627 A41 1.76438 0.00014 0.00000 0.00082 0.00042 1.76480 D1 -1.22499 -0.00002 0.00000 -0.00088 -0.00087 -1.22586 D2 1.03169 0.00000 0.00000 -0.00229 -0.00230 1.02940 D3 3.06750 -0.00001 0.00000 -0.00058 -0.00059 3.06691 D4 0.88845 0.00000 0.00000 -0.00043 -0.00042 0.88803 D5 -3.13805 0.00002 0.00000 -0.00184 -0.00185 -3.13990 D6 -1.10224 0.00001 0.00000 -0.00013 -0.00014 -1.10238 D7 2.97864 -0.00003 0.00000 -0.00140 -0.00138 2.97726 D8 -1.04786 -0.00001 0.00000 -0.00281 -0.00281 -1.05067 D9 0.98795 -0.00002 0.00000 -0.00110 -0.00110 0.98685 D10 2.84847 0.00001 0.00000 -0.00304 -0.00304 2.84542 D11 0.64883 0.00000 0.00000 -0.00108 -0.00108 0.64775 D12 -1.43314 -0.00001 0.00000 -0.00165 -0.00166 -1.43480 D13 0.59172 -0.00003 0.00000 -0.00238 -0.00239 0.58933 D14 -1.60792 -0.00004 0.00000 -0.00042 -0.00042 -1.60834 D15 2.59330 -0.00005 0.00000 -0.00099 -0.00100 2.59229 D16 -1.49473 -0.00004 0.00000 -0.00418 -0.00416 -1.49889 D17 2.58882 -0.00005 0.00000 -0.00221 -0.00220 2.58662 D18 0.50685 -0.00006 0.00000 -0.00279 -0.00278 0.50407 D19 2.99340 -0.00004 0.00000 -0.00130 -0.00131 2.99209 D20 -1.19079 -0.00005 0.00000 -0.00197 -0.00198 -1.19277 D21 0.90269 -0.00005 0.00000 -0.00220 -0.00220 0.90049 D22 -1.02620 0.00003 0.00000 -0.00231 -0.00230 -1.02850 D23 1.07280 0.00002 0.00000 -0.00298 -0.00297 1.06983 D24 -3.11691 0.00002 0.00000 -0.00320 -0.00319 -3.12010 D25 1.03482 0.00003 0.00000 -0.00138 -0.00138 1.03344 D26 3.13382 0.00002 0.00000 -0.00205 -0.00205 3.13177 D27 -1.05589 0.00002 0.00000 -0.00227 -0.00228 -1.05816 D28 3.10159 0.00000 0.00000 0.00295 0.00290 3.10449 D29 1.02457 -0.00004 0.00000 0.00360 0.00351 1.02808 D30 -1.10141 -0.00001 0.00000 0.00368 0.00363 -1.09778 D31 -1.02070 -0.00006 0.00000 -0.01341 -0.01344 -1.03413 D32 -3.02184 0.00000 0.00000 -0.01326 -0.01330 -3.03514 D33 1.15264 0.00010 0.00000 -0.01088 -0.01091 1.14173 D34 3.06316 -0.00012 0.00000 -0.01266 -0.01266 3.05050 D35 1.06202 -0.00007 0.00000 -0.01252 -0.01252 1.04950 D36 -1.04668 0.00004 0.00000 -0.01013 -0.01013 -1.05682 D37 1.05807 -0.00006 0.00000 -0.01249 -0.01246 1.04560 D38 -0.94307 -0.00001 0.00000 -0.01235 -0.01232 -0.95540 D39 -3.05178 0.00010 0.00000 -0.00996 -0.00994 -3.06172 D40 -1.68960 0.00018 0.00000 0.00344 0.00354 -1.68606 D41 0.34930 0.00002 0.00000 0.00411 0.00417 0.35347 D42 2.39184 -0.00024 0.00000 0.00162 0.00167 2.39351 D43 0.91778 -0.00007 0.00000 -0.02927 -0.02927 0.88850 D44 3.00291 -0.00011 0.00000 -0.03033 -0.03033 2.97258 D45 -1.19457 -0.00011 0.00000 -0.02964 -0.02964 -1.22422 D46 3.08535 0.00002 0.00000 -0.02812 -0.02812 3.05723 D47 -1.11271 -0.00001 0.00000 -0.02918 -0.02918 -1.14188 D48 0.97300 -0.00002 0.00000 -0.02849 -0.02849 0.94451 D49 -1.16011 -0.00004 0.00000 -0.02771 -0.02771 -1.18782 D50 0.92502 -0.00008 0.00000 -0.02877 -0.02877 0.89626 D51 3.01073 -0.00008 0.00000 -0.02808 -0.02808 2.98265 D52 -1.35410 -0.00006 0.00000 0.01480 0.01484 -1.33925 D53 0.33443 -0.00011 0.00000 -0.09198 -0.09199 0.24244 D54 -0.05237 0.00011 0.00000 0.09056 0.09057 0.03819 D55 1.05197 -0.00003 0.00000 -0.01608 -0.01600 1.03597 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.073598 0.001800 NO RMS Displacement 0.012628 0.001200 NO Predicted change in Energy=-2.998781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469367 1.408634 1.415045 2 1 0 -1.542413 1.571767 1.334880 3 1 0 -0.274410 0.732324 2.245918 4 1 0 0.005890 2.364684 1.628492 5 6 0 0.084618 0.848106 0.117898 6 6 0 -0.353174 -0.609506 -0.156468 7 1 0 -0.187790 -0.849867 -1.207243 8 6 0 -1.765958 -1.006889 0.239071 9 1 0 -1.902716 -0.853282 1.310185 10 1 0 -1.838262 -2.081569 0.068655 11 6 0 -2.866139 -0.298583 -0.543097 12 1 0 -2.696801 -0.370822 -1.618420 13 1 0 -3.830694 -0.754972 -0.326940 14 1 0 -2.941496 0.757486 -0.286798 15 6 0 -0.164251 1.762660 -1.066595 16 1 0 0.374638 1.402296 -1.941035 17 1 0 -1.225830 1.803140 -1.304448 18 1 0 0.177916 2.771129 -0.837459 19 8 0 1.521372 0.807251 0.400574 20 8 0 2.237368 0.285442 -0.623812 21 1 0 2.040080 -0.884099 -0.524441 22 8 0 0.544106 -1.454630 0.605555 23 8 0 1.555386 -1.899975 -0.181308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088332 0.000000 3 H 1.088923 1.772706 0.000000 4 H 1.088788 1.764134 1.767592 0.000000 5 C 1.517789 2.156840 2.161198 2.141985 0.000000 6 C 2.560477 2.897647 2.752848 3.487236 1.546470 7 H 3.472248 3.763204 3.799362 4.290948 2.171017 8 C 2.983089 2.810736 3.045819 4.054312 2.623037 9 H 2.679878 2.451793 2.457869 3.754916 2.875024 10 H 3.983486 3.877850 3.886399 5.059956 3.504695 11 C 3.534605 2.962644 3.944418 4.478543 3.234004 12 H 4.162912 3.718634 4.692336 5.032888 3.498125 13 H 4.360530 3.662183 4.634522 5.317456 4.254104 14 H 3.071105 2.291359 3.678129 3.865036 3.054399 15 C 2.525266 2.775402 3.470803 2.766745 1.517027 16 H 3.460586 3.799397 4.289604 3.715331 2.151847 17 H 2.850178 2.668298 3.828439 3.230264 2.156950 18 H 2.710931 3.019447 3.724049 2.505136 2.149287 19 O 2.313840 3.293052 2.575994 2.496010 1.464867 20 O 3.570002 4.447230 3.839803 3.791518 2.345433 21 H 3.913510 4.724681 3.955323 4.396321 2.690161 22 O 3.143355 3.747606 2.853686 3.990392 2.398234 23 O 4.194623 4.893687 4.021017 4.885041 3.131235 6 7 8 9 10 6 C 0.000000 7 H 1.090529 0.000000 8 C 1.519975 2.146415 0.000000 9 H 2.147458 3.046051 1.090680 0.000000 10 H 2.103126 2.422616 1.090507 1.747639 0.000000 11 C 2.561475 2.813994 1.524428 2.161141 2.147047 12 H 2.772519 2.587217 2.172860 3.072469 2.551464 13 H 3.484733 3.748958 2.155681 2.531194 2.426137 14 H 2.930028 3.318689 2.184364 2.494793 3.066547 15 C 2.547783 2.616416 3.455522 3.938844 4.343870 16 H 2.785989 2.434546 3.890911 4.565567 4.590545 17 H 2.810738 2.850513 3.251224 3.788279 4.165508 18 H 3.489198 3.658154 4.383034 4.698697 5.332420 19 O 2.414833 2.872689 3.758155 3.912689 4.443264 20 O 2.780333 2.740567 4.294335 4.709281 4.763719 21 H 2.436897 2.330406 3.883807 4.348843 4.102101 22 O 1.449146 2.046374 2.381424 2.616306 2.521307 23 O 2.304024 2.279020 3.464917 3.908783 3.407683 11 12 13 14 15 11 C 0.000000 12 H 1.090968 0.000000 13 H 1.088751 1.761023 0.000000 14 H 1.089335 1.762433 1.754940 0.000000 15 C 3.438456 3.357092 4.508698 3.054758 0.000000 16 H 3.917889 3.561147 4.994389 3.761518 1.088535 17 H 2.772637 2.643567 3.779520 2.252224 1.088651 18 H 4.333135 4.329637 5.363112 3.753494 1.089308 19 O 4.622082 4.822569 5.622670 4.515766 2.430374 20 O 5.137450 5.076017 6.163762 5.211241 2.854121 21 H 4.941069 4.888587 5.875514 5.250464 3.486882 22 O 3.779632 4.077276 4.527465 4.223644 3.694430 23 O 4.716485 4.741803 5.508366 5.224479 4.141954 16 17 18 19 20 16 H 0.000000 17 H 1.768450 0.000000 18 H 1.769260 1.767932 0.000000 19 O 2.674361 3.383195 2.682241 0.000000 20 O 2.540119 3.841928 3.235062 1.354364 0.000000 21 H 3.163549 4.300678 4.114162 1.996341 1.190221 22 O 3.830909 4.170594 4.480338 2.472483 2.721458 23 O 3.923749 4.765466 4.913978 2.769263 2.331729 21 22 23 21 H 0.000000 22 O 1.959677 0.000000 23 O 1.176721 1.356530 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502915 1.383039 1.424008 2 1 0 -1.578903 1.523799 1.340931 3 1 0 -0.296705 0.703211 2.249274 4 1 0 -0.049222 2.347021 1.648423 5 6 0 0.068139 0.846919 0.123948 6 6 0 -0.337045 -0.617100 -0.165953 7 1 0 -0.162372 -0.843845 -1.218250 8 6 0 -1.742485 -1.048534 0.219958 9 1 0 -1.886747 -0.908096 1.291895 10 1 0 -1.790933 -2.122852 0.039127 11 6 0 -2.854583 -0.356660 -0.560061 12 1 0 -2.679485 -0.415010 -1.635304 13 1 0 -3.809921 -0.835732 -0.352218 14 1 0 -2.953698 0.695059 -0.294139 15 6 0 -0.195710 1.767129 -1.052899 16 1 0 0.354268 1.426774 -1.928451 17 1 0 -1.256967 1.787016 -1.294764 18 1 0 0.123732 2.780502 -0.812855 19 8 0 1.504313 0.834304 0.412186 20 8 0 2.235428 0.337786 -0.614089 21 1 0 2.063005 -0.836622 -0.526561 22 8 0 0.575229 -1.449929 0.591792 23 8 0 1.598972 -1.865909 -0.195028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6870809 1.1866959 0.8923619 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 630.2388616740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 630.2218781446 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000707 0.000460 -0.000713 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153065979 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101675 -0.000030972 0.000029903 2 1 -0.000015011 0.000006568 -0.000001230 3 1 0.000005706 -0.000006243 0.000018961 4 1 0.000004819 0.000018426 0.000007331 5 6 -0.000091946 -0.000137163 0.000061327 6 6 0.000037200 0.000087901 -0.000041218 7 1 0.000073151 -0.000003974 0.000000092 8 6 0.000032005 0.000027980 0.000007255 9 1 -0.000056905 0.000015996 0.000010184 10 1 0.000042593 -0.000026981 0.000059029 11 6 0.000028988 -0.000048249 -0.000096714 12 1 -0.000049786 -0.000063015 -0.000006951 13 1 -0.000021665 0.000012931 0.000028317 14 1 0.000058917 0.000078995 -0.000029627 15 6 0.000004103 -0.000014242 0.000041539 16 1 0.000016537 0.000002372 -0.000016951 17 1 -0.000049398 0.000012481 0.000019042 18 1 0.000006263 0.000016609 -0.000003115 19 8 0.000204011 -0.000061447 -0.000328238 20 8 -0.000344392 0.000141081 0.000138279 21 1 0.000218116 0.000029926 0.000286014 22 8 0.000210206 -0.000113891 -0.000193081 23 8 -0.000415187 0.000054908 0.000009855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415187 RMS 0.000109002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388252 RMS 0.000061975 Search for a saddle point. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.15151 0.00148 0.00181 0.00221 0.00310 Eigenvalues --- 0.00390 0.00718 0.02242 0.03136 0.03294 Eigenvalues --- 0.03721 0.03834 0.04156 0.04370 0.04391 Eigenvalues --- 0.04465 0.04528 0.04571 0.04610 0.04961 Eigenvalues --- 0.06578 0.07108 0.07262 0.07998 0.09031 Eigenvalues --- 0.10808 0.11220 0.11967 0.12065 0.12356 Eigenvalues --- 0.13045 0.13975 0.14407 0.14480 0.14840 Eigenvalues --- 0.15832 0.16060 0.17407 0.20245 0.20906 Eigenvalues --- 0.21429 0.21776 0.23557 0.24279 0.25378 Eigenvalues --- 0.27614 0.28223 0.28654 0.29797 0.32125 Eigenvalues --- 0.32546 0.32750 0.32976 0.33184 0.33317 Eigenvalues --- 0.33377 0.33404 0.33452 0.33653 0.33833 Eigenvalues --- 0.33922 0.34192 0.41412 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65530 -0.65196 -0.23914 0.23540 -0.08102 R10 D55 D52 A38 D54 1 0.06785 -0.06001 -0.05434 -0.04798 0.03317 RFO step: Lambda0=5.801717162D-10 Lambda=-1.80288681D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898868 RMS(Int)= 0.00005356 Iteration 2 RMS(Cart)= 0.00006047 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 0.00002 0.00000 0.00020 0.00020 2.05685 R2 2.05777 0.00002 0.00000 0.00004 0.00004 2.05780 R3 2.05751 0.00002 0.00000 0.00005 0.00005 2.05756 R4 2.86820 0.00001 0.00000 -0.00012 -0.00012 2.86808 R5 2.92240 -0.00006 0.00000 -0.00067 -0.00066 2.92174 R6 2.86677 -0.00002 0.00000 0.00005 0.00005 2.86682 R7 2.76820 -0.00005 0.00000 0.00030 0.00030 2.76849 R8 2.06080 0.00001 0.00000 -0.00004 -0.00004 2.06076 R9 2.87234 -0.00004 0.00000 -0.00004 -0.00004 2.87229 R10 2.73849 -0.00006 0.00000 0.00019 0.00019 2.73868 R11 2.06109 0.00002 0.00000 -0.00001 -0.00001 2.06108 R12 2.06076 0.00001 0.00000 0.00006 0.00006 2.06082 R13 2.88075 0.00003 0.00000 -0.00011 -0.00011 2.88065 R14 2.06163 0.00000 0.00000 -0.00005 -0.00005 2.06158 R15 2.05744 0.00002 0.00000 0.00008 0.00008 2.05752 R16 2.05855 0.00006 0.00000 0.00017 0.00017 2.05871 R17 2.05703 0.00002 0.00000 0.00007 0.00007 2.05710 R18 2.05725 0.00004 0.00000 -0.00001 -0.00001 2.05725 R19 2.05849 0.00002 0.00000 0.00006 0.00006 2.05856 R20 2.55938 -0.00039 0.00000 -0.00108 -0.00108 2.55830 R21 2.24919 0.00001 0.00000 0.00015 0.00014 2.24933 R22 2.22368 0.00005 0.00000 0.00062 0.00061 2.22429 R23 2.56347 -0.00035 0.00000 -0.00084 -0.00084 2.56263 A1 1.90268 0.00000 0.00000 0.00010 0.00010 1.90277 A2 1.88935 -0.00001 0.00000 -0.00007 -0.00007 1.88928 A3 1.93080 0.00000 0.00000 -0.00044 -0.00044 1.93035 A4 1.89403 -0.00001 0.00000 0.00011 0.00011 1.89414 A5 1.93626 0.00001 0.00000 0.00021 0.00021 1.93648 A6 1.90975 0.00001 0.00000 0.00009 0.00009 1.90985 A7 1.97837 0.00002 0.00000 0.00011 0.00011 1.97848 A8 1.96576 0.00000 0.00000 -0.00013 -0.00013 1.96563 A9 1.77560 -0.00002 0.00000 0.00018 0.00018 1.77577 A10 1.96411 0.00000 0.00000 0.00078 0.00077 1.96489 A11 1.86044 0.00001 0.00000 -0.00013 -0.00013 1.86030 A12 1.90539 -0.00001 0.00000 -0.00095 -0.00095 1.90444 A13 1.91321 0.00006 0.00000 0.00014 0.00013 1.91334 A14 2.05260 -0.00010 0.00000 -0.00014 -0.00014 2.05246 A15 1.85574 0.00002 0.00000 -0.00057 -0.00057 1.85517 A16 1.91142 0.00002 0.00000 0.00069 0.00069 1.91211 A17 1.85900 -0.00004 0.00000 -0.00062 -0.00062 1.85838 A18 1.86106 0.00004 0.00000 0.00040 0.00040 1.86146 A19 1.91270 0.00003 0.00000 0.00078 0.00078 1.91348 A20 1.85314 0.00006 0.00000 -0.00009 -0.00009 1.85305 A21 1.99963 -0.00013 0.00000 -0.00037 -0.00037 1.99926 A22 1.85870 -0.00003 0.00000 -0.00037 -0.00037 1.85833 A23 1.92619 0.00006 0.00000 -0.00032 -0.00032 1.92587 A24 1.90695 0.00002 0.00000 0.00037 0.00037 1.90732 A25 1.94222 0.00001 0.00000 -0.00002 -0.00002 1.94220 A26 1.92063 0.00000 0.00000 -0.00002 -0.00002 1.92061 A27 1.96022 -0.00002 0.00000 -0.00025 -0.00025 1.95996 A28 1.88120 -0.00002 0.00000 0.00007 0.00007 1.88127 A29 1.88266 0.00000 0.00000 0.00023 0.00023 1.88290 A30 1.87380 0.00002 0.00000 0.00000 0.00000 1.87380 A31 1.92457 0.00001 0.00000 0.00018 0.00018 1.92474 A32 1.93155 -0.00002 0.00000 0.00050 0.00050 1.93205 A33 1.92021 0.00001 0.00000 -0.00038 -0.00038 1.91984 A34 1.89605 0.00002 0.00000 0.00008 0.00008 1.89612 A35 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A36 1.89424 0.00000 0.00000 -0.00022 -0.00022 1.89402 A37 1.96417 -0.00005 0.00000 -0.00009 -0.00010 1.96407 A38 1.80062 0.00001 0.00000 -0.00008 -0.00013 1.80049 A39 2.79617 0.00003 0.00000 -0.00089 -0.00094 2.79524 A40 1.92627 -0.00006 0.00000 -0.00028 -0.00029 1.92598 A41 1.76480 -0.00004 0.00000 -0.00023 -0.00028 1.76453 D1 -1.22586 0.00000 0.00000 -0.00141 -0.00141 -1.22727 D2 1.02940 0.00001 0.00000 -0.00034 -0.00034 1.02905 D3 3.06691 -0.00001 0.00000 -0.00141 -0.00141 3.06551 D4 0.88803 0.00000 0.00000 -0.00145 -0.00145 0.88659 D5 -3.13990 0.00001 0.00000 -0.00037 -0.00037 -3.14027 D6 -1.10238 -0.00001 0.00000 -0.00144 -0.00144 -1.10382 D7 2.97726 0.00000 0.00000 -0.00112 -0.00112 2.97615 D8 -1.05067 0.00001 0.00000 -0.00004 -0.00004 -1.05071 D9 0.98685 -0.00001 0.00000 -0.00111 -0.00111 0.98574 D10 2.84542 0.00007 0.00000 0.00477 0.00477 2.85019 D11 0.64775 0.00007 0.00000 0.00380 0.00380 0.65155 D12 -1.43480 0.00007 0.00000 0.00381 0.00381 -1.43099 D13 0.58933 0.00006 0.00000 0.00416 0.00416 0.59349 D14 -1.60834 0.00006 0.00000 0.00319 0.00319 -1.60516 D15 2.59229 0.00005 0.00000 0.00319 0.00319 2.59548 D16 -1.49889 0.00006 0.00000 0.00496 0.00496 -1.49394 D17 2.58662 0.00006 0.00000 0.00399 0.00399 2.59061 D18 0.50407 0.00006 0.00000 0.00400 0.00400 0.50806 D19 2.99209 -0.00002 0.00000 0.00200 0.00199 2.99409 D20 -1.19277 -0.00001 0.00000 0.00253 0.00253 -1.19023 D21 0.90049 -0.00002 0.00000 0.00234 0.00234 0.90283 D22 -1.02850 0.00001 0.00000 0.00272 0.00272 -1.02577 D23 1.06983 0.00002 0.00000 0.00326 0.00326 1.07309 D24 -3.12010 0.00000 0.00000 0.00306 0.00307 -3.11703 D25 1.03344 0.00001 0.00000 0.00241 0.00241 1.03585 D26 3.13177 0.00002 0.00000 0.00295 0.00295 3.13472 D27 -1.05816 0.00001 0.00000 0.00276 0.00275 -1.05541 D28 3.10449 -0.00001 0.00000 -0.00356 -0.00356 3.10093 D29 1.02808 -0.00002 0.00000 -0.00371 -0.00372 1.02436 D30 -1.09778 -0.00002 0.00000 -0.00403 -0.00403 -1.10182 D31 -1.03413 0.00007 0.00000 0.01120 0.01119 -1.02294 D32 -3.03514 0.00007 0.00000 0.01130 0.01130 -3.02384 D33 1.14173 0.00008 0.00000 0.01112 0.01112 1.15285 D34 3.05050 0.00005 0.00000 0.01050 0.01050 3.06100 D35 1.04950 0.00004 0.00000 0.01060 0.01060 1.06011 D36 -1.05682 0.00006 0.00000 0.01042 0.01042 -1.04639 D37 1.04560 0.00007 0.00000 0.01067 0.01067 1.05628 D38 -0.95540 0.00006 0.00000 0.01078 0.01078 -0.94462 D39 -3.06172 0.00008 0.00000 0.01060 0.01060 -3.05112 D40 -1.68606 -0.00006 0.00000 -0.00279 -0.00278 -1.68883 D41 0.35347 0.00001 0.00000 -0.00320 -0.00320 0.35027 D42 2.39351 0.00003 0.00000 -0.00251 -0.00251 2.39100 D43 0.88850 0.00005 0.00000 0.01070 0.01070 0.89920 D44 2.97258 0.00003 0.00000 0.01077 0.01077 2.98334 D45 -1.22422 0.00005 0.00000 0.01059 0.01059 -1.21363 D46 3.05723 0.00004 0.00000 0.01120 0.01120 3.06843 D47 -1.14188 0.00003 0.00000 0.01127 0.01127 -1.13061 D48 0.94451 0.00004 0.00000 0.01109 0.01109 0.95560 D49 -1.18782 0.00005 0.00000 0.01078 0.01078 -1.17703 D50 0.89626 0.00003 0.00000 0.01085 0.01085 0.90711 D51 2.98265 0.00005 0.00000 0.01067 0.01067 2.99332 D52 -1.33925 0.00003 0.00000 -0.00505 -0.00504 -1.34429 D53 0.24244 0.00007 0.00000 0.03218 0.03218 0.27462 D54 0.03819 -0.00007 0.00000 -0.03028 -0.03028 0.00791 D55 1.03597 0.00002 0.00000 0.00424 0.00425 1.04022 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.051634 0.001800 NO RMS Displacement 0.008985 0.001200 NO Predicted change in Energy=-9.054021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464060 1.407736 1.419574 2 1 0 -1.537224 1.572417 1.342796 3 1 0 -0.267495 0.729475 2.248502 4 1 0 0.012989 2.362825 1.633467 5 6 0 0.084878 0.849251 0.119480 6 6 0 -0.354071 -0.607483 -0.155716 7 1 0 -0.188188 -0.847733 -1.206418 8 6 0 -1.767138 -1.003748 0.239850 9 1 0 -1.907922 -0.840214 1.308965 10 1 0 -1.836769 -2.080235 0.079841 11 6 0 -2.866119 -0.304967 -0.552397 12 1 0 -2.699190 -0.396594 -1.626590 13 1 0 -3.832017 -0.753779 -0.326385 14 1 0 -2.936796 0.755729 -0.314122 15 6 0 -0.167052 1.766640 -1.062206 16 1 0 0.366755 1.406578 -1.939924 17 1 0 -1.229562 1.811146 -1.295116 18 1 0 0.179309 2.773603 -0.832586 19 8 0 1.522876 0.807525 0.396454 20 8 0 2.233816 0.283355 -0.629491 21 1 0 2.040339 -0.886324 -0.523568 22 8 0 0.543076 -1.453247 0.605945 23 8 0 1.551636 -1.901231 -0.182147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088437 0.000000 3 H 1.088943 1.772869 0.000000 4 H 1.088816 1.764198 1.767702 0.000000 5 C 1.517723 2.156544 2.161307 2.142015 0.000000 6 C 2.560224 2.897819 2.752311 3.486924 1.546119 7 H 3.472619 3.765038 3.798729 4.291048 2.170789 8 C 2.984127 2.811756 3.047568 4.055222 2.622605 9 H 2.673996 2.441178 2.457164 3.748954 2.870613 10 H 3.980598 3.876422 3.880745 5.057285 3.503739 11 C 3.548508 2.980316 3.958276 4.492702 3.239139 12 H 4.186948 3.747589 4.711424 5.059474 3.514531 13 H 4.366194 3.669254 4.640679 5.323373 4.255651 14 H 3.089537 2.317576 3.700392 3.882923 3.054058 15 C 2.525125 2.774729 3.470819 2.766677 1.517054 16 H 3.460705 3.798537 4.289947 3.716003 2.152025 17 H 2.849258 2.666500 3.827899 3.228758 2.157330 18 H 2.711409 3.020202 3.724405 2.505558 2.149064 19 O 2.314075 3.293150 2.577130 2.495780 1.465024 20 O 3.569515 4.446609 3.839065 3.791734 2.345022 21 H 3.912867 4.725217 3.952377 4.395443 2.692501 22 O 3.140309 3.745028 2.849437 3.987379 2.397518 23 O 4.192589 4.892109 4.017201 4.883242 3.131695 6 7 8 9 10 6 C 0.000000 7 H 1.090510 0.000000 8 C 1.519953 2.146885 0.000000 9 H 2.148001 3.047079 1.090674 0.000000 10 H 2.103064 2.427208 1.090539 1.747416 0.000000 11 C 2.561105 2.809564 1.524372 2.160856 2.147292 12 H 2.776244 2.585576 2.172777 3.072522 2.547612 13 H 3.485203 3.749769 2.155651 2.526654 2.430127 14 H 2.924707 3.304864 2.184203 2.498005 3.067239 15 C 2.548169 2.618433 3.454081 3.930492 4.346340 16 H 2.785575 2.434730 3.887748 4.558235 4.592693 17 H 2.813269 2.856915 3.250959 3.777713 4.171576 18 H 3.489182 3.659081 4.382597 4.690677 5.334495 19 O 2.414554 2.869986 3.758913 3.913834 4.441465 20 O 2.777627 2.734649 4.291855 4.708929 4.760185 21 H 2.438497 2.331117 3.885033 4.353053 4.101402 22 O 1.449246 2.045985 2.381840 2.622487 2.516657 23 O 2.303519 2.277274 3.463786 3.913785 3.403229 11 12 13 14 15 11 C 0.000000 12 H 1.090941 0.000000 13 H 1.088794 1.761082 0.000000 14 H 1.089424 1.762633 1.755045 0.000000 15 C 3.440410 3.377845 4.508426 3.041882 0.000000 16 H 3.912300 3.570662 4.990023 3.739021 1.088570 17 H 2.776307 2.672788 3.780218 2.234033 1.088647 18 H 4.339439 4.355037 5.365575 3.748430 1.089341 19 O 4.626147 4.834093 5.624504 4.516224 2.429702 20 O 5.134335 5.078493 6.161318 5.201713 2.855091 21 H 4.940864 4.890771 5.877160 5.245196 3.492983 22 O 3.779274 4.075908 4.527685 4.223222 3.695225 23 O 4.711868 4.734963 5.506466 5.217554 4.145078 16 17 18 19 20 16 H 0.000000 17 H 1.768524 0.000000 18 H 1.769205 1.767816 0.000000 19 O 2.674723 3.382984 2.679772 0.000000 20 O 2.542594 3.843460 3.234746 1.353792 0.000000 21 H 3.172436 4.308582 4.117522 1.995829 1.190294 22 O 3.832902 4.172833 4.479727 2.472849 2.720421 23 O 3.928781 4.770273 4.915325 2.770011 2.331931 21 22 23 21 H 0.000000 22 O 1.959337 0.000000 23 O 1.177046 1.356087 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492141 1.385867 1.427398 2 1 0 -1.568044 1.530558 1.348698 3 1 0 -0.284952 0.705099 2.251670 4 1 0 -0.034095 2.348231 1.650040 5 6 0 0.071071 0.848075 0.124687 6 6 0 -0.339092 -0.614624 -0.162998 7 1 0 -0.165668 -0.843513 -1.215017 8 6 0 -1.745415 -1.040922 0.225310 9 1 0 -1.892327 -0.888394 1.295227 10 1 0 -1.793945 -2.117274 0.056827 11 6 0 -2.855348 -0.357201 -0.564806 12 1 0 -2.683661 -0.437298 -1.639171 13 1 0 -3.813099 -0.826161 -0.345121 14 1 0 -2.947018 0.700071 -0.318599 15 6 0 -0.195061 1.769591 -1.050657 16 1 0 0.348027 1.426620 -1.929526 17 1 0 -1.257566 1.795545 -1.286375 18 1 0 0.131284 2.781193 -0.812278 19 8 0 1.508817 0.831747 0.405605 20 8 0 2.232569 0.329243 -0.622220 21 1 0 2.061252 -0.844711 -0.525864 22 8 0 0.571948 -1.448924 0.594805 23 8 0 1.591132 -1.871401 -0.193706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6845185 1.1869151 0.8927410 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 630.2281239362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 630.2111584485 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000750 -0.000779 0.001285 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153074182 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000810 0.000000113 -0.000004859 2 1 -0.000040014 -0.000010371 -0.000022697 3 1 0.000000045 -0.000000550 0.000001134 4 1 0.000000480 0.000002110 -0.000000580 5 6 0.000007090 0.000005920 -0.000013017 6 6 -0.000001712 -0.000003245 0.000002437 7 1 -0.000002546 0.000001422 -0.000000904 8 6 0.000006433 -0.000013424 0.000007902 9 1 -0.000001358 -0.000003637 -0.000000461 10 1 0.000002361 -0.000002286 -0.000006440 11 6 0.000016611 0.000006968 0.000018315 12 1 0.000002054 0.000004813 -0.000003111 13 1 -0.000002387 0.000005103 0.000006986 14 1 0.000008891 0.000013989 0.000014722 15 6 -0.000003008 0.000001125 -0.000003394 16 1 0.000006767 -0.000005022 0.000000248 17 1 0.000004226 0.000001262 -0.000003280 18 1 0.000001973 0.000001004 0.000000056 19 8 0.000001181 -0.000007201 0.000018934 20 8 -0.000023704 0.000007126 -0.000040834 21 1 0.000039036 0.000008246 0.000045967 22 8 -0.000003171 -0.000001692 0.000013120 23 8 -0.000018438 -0.000011775 -0.000030242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045967 RMS 0.000013331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058510 RMS 0.000016862 Search for a saddle point. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15151 0.00100 0.00181 0.00210 0.00311 Eigenvalues --- 0.00406 0.00840 0.02242 0.03136 0.03299 Eigenvalues --- 0.03725 0.03836 0.04154 0.04370 0.04392 Eigenvalues --- 0.04465 0.04528 0.04569 0.04610 0.04963 Eigenvalues --- 0.06580 0.07108 0.07262 0.08005 0.09034 Eigenvalues --- 0.10822 0.11221 0.11967 0.12066 0.12356 Eigenvalues --- 0.13046 0.13983 0.14409 0.14481 0.14840 Eigenvalues --- 0.15832 0.16063 0.17412 0.20246 0.20915 Eigenvalues --- 0.21430 0.21774 0.23557 0.24295 0.25380 Eigenvalues --- 0.27617 0.28226 0.28675 0.29806 0.32129 Eigenvalues --- 0.32546 0.32750 0.32977 0.33184 0.33317 Eigenvalues --- 0.33377 0.33408 0.33453 0.33650 0.33834 Eigenvalues --- 0.33925 0.34198 0.41544 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65526 -0.65200 -0.23914 0.23533 -0.08078 R10 D55 D52 A38 D54 1 0.06763 -0.06085 -0.05485 -0.04815 0.03242 RFO step: Lambda0=1.859983279D-10 Lambda=-1.69091582D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350941 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00004 0.00000 0.00006 0.00006 2.05691 R2 2.05780 0.00000 0.00000 0.00001 0.00001 2.05781 R3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R4 2.86808 -0.00001 0.00000 0.00000 0.00000 2.86808 R5 2.92174 -0.00003 0.00000 0.00025 0.00025 2.92199 R6 2.86682 0.00000 0.00000 0.00001 0.00001 2.86682 R7 2.76849 0.00000 0.00000 0.00002 0.00003 2.76852 R8 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R9 2.87229 -0.00002 0.00000 -0.00005 -0.00005 2.87225 R10 2.73868 0.00000 0.00000 -0.00004 -0.00004 2.73864 R11 2.06108 0.00000 0.00000 0.00001 0.00001 2.06108 R12 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R13 2.88065 -0.00002 0.00000 -0.00007 -0.00007 2.88057 R14 2.06158 0.00000 0.00000 0.00000 0.00000 2.06159 R15 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R16 2.05871 0.00002 0.00000 0.00002 0.00002 2.05873 R17 2.05710 0.00000 0.00000 -0.00001 -0.00001 2.05709 R18 2.05725 0.00000 0.00000 0.00000 0.00000 2.05724 R19 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.55830 0.00001 0.00000 0.00020 0.00020 2.55849 R21 2.24933 0.00001 0.00000 -0.00010 -0.00010 2.24923 R22 2.22429 0.00002 0.00000 0.00030 0.00030 2.22460 R23 2.56263 0.00000 0.00000 0.00019 0.00018 2.56282 A1 1.90277 0.00001 0.00000 -0.00006 -0.00006 1.90271 A2 1.88928 0.00001 0.00000 0.00010 0.00010 1.88938 A3 1.93035 -0.00004 0.00000 -0.00013 -0.00013 1.93023 A4 1.89414 0.00000 0.00000 0.00001 0.00001 1.89414 A5 1.93648 0.00001 0.00000 0.00000 0.00000 1.93648 A6 1.90985 0.00001 0.00000 0.00009 0.00009 1.90994 A7 1.97848 -0.00003 0.00000 -0.00002 -0.00002 1.97846 A8 1.96563 0.00000 0.00000 -0.00002 -0.00002 1.96561 A9 1.77577 0.00003 0.00000 0.00019 0.00019 1.77597 A10 1.96489 0.00002 0.00000 -0.00012 -0.00012 1.96476 A11 1.86030 0.00000 0.00000 -0.00001 -0.00001 1.86029 A12 1.90444 -0.00001 0.00000 0.00001 0.00001 1.90446 A13 1.91334 0.00000 0.00000 -0.00012 -0.00012 1.91322 A14 2.05246 -0.00006 0.00000 -0.00025 -0.00025 2.05221 A15 1.85517 0.00003 0.00000 0.00037 0.00037 1.85554 A16 1.91211 0.00004 0.00000 0.00026 0.00026 1.91238 A17 1.85838 -0.00001 0.00000 0.00010 0.00010 1.85848 A18 1.86146 0.00001 0.00000 -0.00034 -0.00034 1.86113 A19 1.91348 0.00001 0.00000 -0.00024 -0.00024 1.91324 A20 1.85305 0.00001 0.00000 0.00019 0.00019 1.85324 A21 1.99926 -0.00003 0.00000 -0.00002 -0.00002 1.99924 A22 1.85833 0.00000 0.00000 0.00009 0.00009 1.85842 A23 1.92587 -0.00001 0.00000 -0.00018 -0.00018 1.92568 A24 1.90732 0.00003 0.00000 0.00019 0.00019 1.90751 A25 1.94220 0.00001 0.00000 0.00009 0.00009 1.94229 A26 1.92061 0.00000 0.00000 0.00003 0.00003 1.92064 A27 1.95996 -0.00002 0.00000 -0.00011 -0.00011 1.95986 A28 1.88127 0.00000 0.00000 0.00011 0.00011 1.88138 A29 1.88290 0.00001 0.00000 -0.00004 -0.00004 1.88286 A30 1.87380 0.00000 0.00000 -0.00007 -0.00007 1.87372 A31 1.92474 -0.00001 0.00000 -0.00012 -0.00012 1.92462 A32 1.93205 0.00001 0.00000 -0.00001 -0.00001 1.93204 A33 1.91984 0.00000 0.00000 0.00005 0.00005 1.91988 A34 1.89612 0.00000 0.00000 0.00001 0.00001 1.89613 A35 1.89631 0.00000 0.00000 0.00002 0.00002 1.89633 A36 1.89402 0.00000 0.00000 0.00006 0.00006 1.89408 A37 1.96407 -0.00003 0.00000 -0.00041 -0.00041 1.96366 A38 1.80049 0.00001 0.00000 -0.00046 -0.00048 1.80002 A39 2.79524 0.00000 0.00000 -0.00051 -0.00053 2.79471 A40 1.92598 -0.00002 0.00000 0.00004 0.00003 1.92601 A41 1.76453 -0.00001 0.00000 0.00012 0.00011 1.76463 D1 -1.22727 0.00001 0.00000 0.00137 0.00137 -1.22591 D2 1.02905 0.00000 0.00000 0.00116 0.00116 1.03021 D3 3.06551 0.00000 0.00000 0.00128 0.00128 3.06678 D4 0.88659 0.00000 0.00000 0.00120 0.00120 0.88779 D5 -3.14027 0.00000 0.00000 0.00100 0.00100 -3.13928 D6 -1.10382 0.00000 0.00000 0.00112 0.00112 -1.10271 D7 2.97615 0.00001 0.00000 0.00127 0.00127 2.97741 D8 -1.05071 0.00000 0.00000 0.00106 0.00106 -1.04965 D9 0.98574 0.00000 0.00000 0.00118 0.00118 0.98692 D10 2.85019 -0.00003 0.00000 -0.00286 -0.00286 2.84734 D11 0.65155 -0.00003 0.00000 -0.00291 -0.00291 0.64864 D12 -1.43099 -0.00003 0.00000 -0.00260 -0.00260 -1.43359 D13 0.59349 -0.00002 0.00000 -0.00270 -0.00270 0.59079 D14 -1.60516 -0.00002 0.00000 -0.00275 -0.00275 -1.60791 D15 2.59548 -0.00001 0.00000 -0.00244 -0.00244 2.59304 D16 -1.49394 -0.00001 0.00000 -0.00264 -0.00264 -1.49658 D17 2.59061 -0.00001 0.00000 -0.00269 -0.00269 2.58792 D18 0.50806 -0.00001 0.00000 -0.00238 -0.00238 0.50568 D19 2.99409 0.00002 0.00000 0.00017 0.00017 2.99426 D20 -1.19023 0.00002 0.00000 0.00009 0.00009 -1.19014 D21 0.90283 0.00002 0.00000 0.00019 0.00019 0.90301 D22 -1.02577 -0.00001 0.00000 0.00001 0.00001 -1.02576 D23 1.07309 -0.00001 0.00000 -0.00006 -0.00006 1.07303 D24 -3.11703 -0.00001 0.00000 0.00003 0.00003 -3.11700 D25 1.03585 -0.00001 0.00000 -0.00006 -0.00006 1.03579 D26 3.13472 -0.00001 0.00000 -0.00014 -0.00014 3.13458 D27 -1.05541 -0.00001 0.00000 -0.00005 -0.00005 -1.05545 D28 3.10093 -0.00001 0.00000 0.00198 0.00198 3.10291 D29 1.02436 0.00001 0.00000 0.00193 0.00192 1.02629 D30 -1.10182 0.00000 0.00000 0.00207 0.00207 -1.09975 D31 -1.02294 -0.00002 0.00000 -0.00324 -0.00324 -1.02619 D32 -3.02384 -0.00002 0.00000 -0.00333 -0.00333 -3.02717 D33 1.15285 -0.00005 0.00000 -0.00369 -0.00369 1.14915 D34 3.06100 0.00000 0.00000 -0.00311 -0.00311 3.05789 D35 1.06011 0.00000 0.00000 -0.00320 -0.00320 1.05691 D36 -1.04639 -0.00003 0.00000 -0.00356 -0.00356 -1.04995 D37 1.05628 -0.00001 0.00000 -0.00318 -0.00318 1.05310 D38 -0.94462 -0.00002 0.00000 -0.00327 -0.00327 -0.94789 D39 -3.05112 -0.00004 0.00000 -0.00363 -0.00363 -3.05475 D40 -1.68883 -0.00001 0.00000 0.00085 0.00086 -1.68798 D41 0.35027 0.00000 0.00000 0.00095 0.00095 0.35122 D42 2.39100 0.00004 0.00000 0.00114 0.00114 2.39214 D43 0.89920 0.00000 0.00000 0.00318 0.00318 0.90238 D44 2.98334 0.00001 0.00000 0.00339 0.00339 2.98674 D45 -1.21363 0.00001 0.00000 0.00325 0.00325 -1.21038 D46 3.06843 -0.00001 0.00000 0.00270 0.00270 3.07113 D47 -1.13061 0.00000 0.00000 0.00291 0.00291 -1.12770 D48 0.95560 -0.00001 0.00000 0.00277 0.00277 0.95837 D49 -1.17703 -0.00001 0.00000 0.00282 0.00282 -1.17422 D50 0.90711 0.00001 0.00000 0.00303 0.00303 0.91014 D51 2.99332 0.00000 0.00000 0.00289 0.00289 2.99621 D52 -1.34429 0.00000 0.00000 -0.00306 -0.00306 -1.34735 D53 0.27462 0.00001 0.00000 0.01717 0.01717 0.29179 D54 0.00791 -0.00002 0.00000 -0.01817 -0.01817 -0.01026 D55 1.04022 -0.00001 0.00000 0.00410 0.00411 1.04432 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012133 0.001800 NO RMS Displacement 0.003510 0.001200 NO Predicted change in Energy=-8.453528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467391 1.407517 1.417587 2 1 0 -1.540662 1.570738 1.338749 3 1 0 -0.271503 0.730074 2.247348 4 1 0 0.008108 2.363335 1.631666 5 6 0 0.084432 0.848714 0.118852 6 6 0 -0.353833 -0.608267 -0.156877 7 1 0 -0.188310 -0.847767 -1.207799 8 6 0 -1.766475 -1.005226 0.239409 9 1 0 -1.905353 -0.845235 1.309314 10 1 0 -1.837076 -2.081104 0.075762 11 6 0 -2.866263 -0.302746 -0.548359 12 1 0 -2.702895 -0.393002 -1.623218 13 1 0 -3.832517 -0.749583 -0.319964 14 1 0 -2.933692 0.757742 -0.308174 15 6 0 -0.165276 1.765629 -1.063678 16 1 0 0.370374 1.405219 -1.940122 17 1 0 -1.227317 1.809825 -1.298759 18 1 0 0.180485 2.772740 -0.833797 19 8 0 1.521901 0.807215 0.398668 20 8 0 2.234751 0.284962 -0.627067 21 1 0 2.043989 -0.885085 -0.520877 22 8 0 0.543719 -1.454294 0.603977 23 8 0 1.552874 -1.900675 -0.184431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088470 0.000000 3 H 1.088947 1.772860 0.000000 4 H 1.088814 1.764285 1.767707 0.000000 5 C 1.517724 2.156479 2.161310 2.142081 0.000000 6 C 2.560317 2.897158 2.752859 3.487163 1.546252 7 H 3.472297 3.763367 3.799282 4.290958 2.170815 8 C 2.982793 2.809828 3.045985 4.053978 2.622497 9 H 2.674761 2.443520 2.455803 3.749689 2.871569 10 H 3.980830 3.875428 3.881948 5.057527 3.503981 11 C 3.541826 2.971251 3.951641 4.485812 3.236917 12 H 4.181608 3.739025 4.706830 5.053831 3.513668 13 H 4.358467 3.658936 4.632634 5.315028 4.253187 14 H 3.079464 2.305179 3.690353 3.872350 3.049541 15 C 2.525113 2.775126 3.470814 2.766260 1.517058 16 H 3.460646 3.798744 4.289841 3.715763 2.151937 17 H 2.849188 2.666795 3.828095 3.228009 2.157323 18 H 2.711514 3.021111 3.724276 2.505161 2.149103 19 O 2.314270 3.293328 2.576793 2.496670 1.465038 20 O 3.569638 4.446504 3.839491 3.792025 2.344799 21 H 3.914167 4.726415 3.953897 4.396645 2.693543 22 O 3.142335 3.746378 2.852493 3.989651 2.397944 23 O 4.194291 4.892929 4.020291 4.885314 3.131683 6 7 8 9 10 6 C 0.000000 7 H 1.090502 0.000000 8 C 1.519927 2.147047 0.000000 9 H 2.147809 3.046982 1.090679 0.000000 10 H 2.103183 2.426330 1.090540 1.747479 0.000000 11 C 2.561036 2.811288 1.524333 2.160692 2.147396 12 H 2.777514 2.588923 2.172805 3.072512 2.546736 13 H 3.485370 3.752084 2.155639 2.525402 2.431323 14 H 2.923105 3.305163 2.184101 2.498656 3.067412 15 C 2.548181 2.617468 3.455360 3.933900 4.346331 16 H 2.785420 2.434003 3.889310 4.560955 4.592502 17 H 2.813189 2.854926 3.252870 3.783003 4.171383 18 H 3.489259 3.658410 4.383544 4.693973 5.334572 19 O 2.414663 2.871328 3.758155 3.912280 4.441777 20 O 2.778436 2.737070 4.292457 4.708225 4.761514 21 H 2.441040 2.335897 3.887430 4.352986 4.104767 22 O 1.449228 2.046039 2.381506 2.620383 2.517953 23 O 2.303608 2.277635 3.464037 3.912105 3.404705 11 12 13 14 15 11 C 0.000000 12 H 1.090944 0.000000 13 H 1.088795 1.761155 0.000000 14 H 1.089435 1.762618 1.755008 0.000000 15 C 3.440793 3.378207 4.508665 3.041505 0.000000 16 H 3.915350 3.574774 4.993233 3.741568 1.088564 17 H 2.777084 2.671151 3.780961 2.236035 1.088645 18 H 4.338521 4.354193 5.364231 3.746278 1.089344 19 O 4.624376 4.835023 5.622263 4.511583 2.429729 20 O 5.135362 5.082549 6.162495 5.199810 2.853618 21 H 4.944740 4.897980 5.881501 5.246087 3.493103 22 O 3.779143 4.077651 4.527883 4.221079 3.694814 23 O 4.713236 4.738645 5.508704 5.216490 4.143296 16 17 18 19 20 16 H 0.000000 17 H 1.768522 0.000000 18 H 1.769217 1.767853 0.000000 19 O 2.674615 3.382999 2.679861 0.000000 20 O 2.540668 3.842173 3.232922 1.353897 0.000000 21 H 3.171867 4.309186 4.117068 1.995499 1.190242 22 O 3.831358 4.172702 4.479615 2.472532 2.720307 23 O 3.925518 4.768543 4.913851 2.770132 2.331929 21 22 23 21 H 0.000000 22 O 1.959618 0.000000 23 O 1.177206 1.356185 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497865 1.385108 1.425177 2 1 0 -1.573890 1.527479 1.343524 3 1 0 -0.291499 0.705234 2.250397 4 1 0 -0.042357 2.348524 1.648470 5 6 0 0.069757 0.847620 0.124255 6 6 0 -0.338279 -0.615617 -0.164431 7 1 0 -0.164167 -0.843528 -1.216541 8 6 0 -1.744138 -1.043793 0.223388 9 1 0 -1.890090 -0.894989 1.293965 10 1 0 -1.792615 -2.119552 0.051134 11 6 0 -2.854871 -0.357264 -0.563087 12 1 0 -2.685810 -0.435822 -1.637985 13 1 0 -3.812824 -0.825079 -0.341842 14 1 0 -2.944367 0.699752 -0.314942 15 6 0 -0.193919 1.768598 -1.052069 16 1 0 0.352025 1.425829 -1.929238 17 1 0 -1.255767 1.793419 -1.290839 18 1 0 0.130795 2.780581 -0.813070 19 8 0 1.506737 0.832641 0.409208 20 8 0 2.233626 0.332772 -0.617827 21 1 0 2.065911 -0.841645 -0.521441 22 8 0 0.573228 -1.449486 0.593248 23 8 0 1.593977 -1.869442 -0.194753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6855664 1.1869954 0.8925792 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 630.2435885707 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 630.2266181872 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 0.000456 -0.000484 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153073982 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009412 0.000002870 0.000005360 2 1 0.000029189 0.000008132 0.000018952 3 1 0.000002839 0.000001494 0.000001661 4 1 0.000000426 0.000001781 0.000000132 5 6 -0.000008680 -0.000013609 0.000004422 6 6 0.000008948 0.000006204 -0.000012052 7 1 0.000006019 -0.000011962 0.000002481 8 6 -0.000001059 0.000010733 -0.000003402 9 1 0.000005269 0.000001820 0.000003902 10 1 -0.000009700 -0.000000632 0.000006827 11 6 -0.000006460 -0.000002983 -0.000011965 12 1 0.000001777 0.000001403 -0.000000404 13 1 0.000000458 -0.000010529 -0.000009775 14 1 -0.000009593 -0.000004030 -0.000007902 15 6 0.000004394 -0.000005160 0.000004493 16 1 -0.000000900 0.000004608 -0.000001694 17 1 -0.000008659 -0.000003426 0.000000077 18 1 -0.000003842 0.000002322 0.000000220 19 8 0.000029910 -0.000025436 -0.000075839 20 8 0.000006210 0.000024957 0.000123953 21 1 -0.000092367 -0.000003371 -0.000097302 22 8 0.000047562 -0.000013604 -0.000050754 23 8 -0.000011154 0.000028418 0.000098609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123953 RMS 0.000029549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088936 RMS 0.000017214 Search for a saddle point. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.15151 0.00123 0.00180 0.00222 0.00312 Eigenvalues --- 0.00405 0.00865 0.02244 0.03136 0.03309 Eigenvalues --- 0.03730 0.03839 0.04151 0.04370 0.04394 Eigenvalues --- 0.04465 0.04528 0.04566 0.04611 0.04962 Eigenvalues --- 0.06582 0.07109 0.07262 0.08008 0.09035 Eigenvalues --- 0.10831 0.11222 0.11967 0.12067 0.12356 Eigenvalues --- 0.13046 0.13990 0.14410 0.14481 0.14840 Eigenvalues --- 0.15833 0.16064 0.17413 0.20247 0.20929 Eigenvalues --- 0.21431 0.21776 0.23557 0.24320 0.25382 Eigenvalues --- 0.27616 0.28228 0.28691 0.29814 0.32130 Eigenvalues --- 0.32546 0.32750 0.32978 0.33184 0.33316 Eigenvalues --- 0.33377 0.33410 0.33454 0.33651 0.33832 Eigenvalues --- 0.33928 0.34206 0.41623 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65522 -0.65201 -0.23916 0.23522 -0.08067 R10 D55 D52 A38 D54 1 0.06749 -0.06153 -0.05500 -0.04820 0.03298 RFO step: Lambda0=2.738821531D-10 Lambda=-1.21717996D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148523 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05691 -0.00003 0.00000 -0.00002 -0.00002 2.05689 R2 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R4 2.86808 0.00001 0.00000 0.00001 0.00001 2.86809 R5 2.92199 0.00002 0.00000 -0.00012 -0.00012 2.92187 R6 2.86682 0.00000 0.00000 0.00000 0.00000 2.86683 R7 2.76852 -0.00001 0.00000 -0.00004 -0.00004 2.76848 R8 2.06075 0.00000 0.00000 0.00002 0.00002 2.06077 R9 2.87225 0.00001 0.00000 0.00001 0.00001 2.87226 R10 2.73864 -0.00001 0.00000 -0.00002 -0.00002 2.73863 R11 2.06108 0.00000 0.00000 0.00000 0.00000 2.06108 R12 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R13 2.88057 0.00002 0.00000 0.00005 0.00005 2.88062 R14 2.06159 0.00000 0.00000 0.00001 0.00001 2.06159 R15 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R16 2.05873 -0.00001 0.00000 0.00000 0.00000 2.05874 R17 2.05709 0.00000 0.00000 0.00001 0.00001 2.05710 R18 2.05724 0.00001 0.00000 0.00001 0.00001 2.05725 R19 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.55849 -0.00009 0.00000 -0.00017 -0.00017 2.55832 R21 2.24923 -0.00001 0.00000 0.00007 0.00007 2.24930 R22 2.22460 -0.00002 0.00000 -0.00023 -0.00023 2.22436 R23 2.56282 -0.00008 0.00000 -0.00014 -0.00014 2.56267 A1 1.90271 -0.00001 0.00000 0.00003 0.00003 1.90275 A2 1.88938 -0.00001 0.00000 -0.00004 -0.00004 1.88934 A3 1.93023 0.00003 0.00000 0.00005 0.00005 1.93027 A4 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A5 1.93648 0.00000 0.00000 0.00000 0.00000 1.93647 A6 1.90994 -0.00001 0.00000 -0.00004 -0.00004 1.90989 A7 1.97846 0.00003 0.00000 -0.00001 -0.00001 1.97845 A8 1.96561 0.00000 0.00000 0.00001 0.00001 1.96563 A9 1.77597 -0.00003 0.00000 -0.00009 -0.00009 1.77588 A10 1.96476 -0.00002 0.00000 0.00003 0.00003 1.96479 A11 1.86029 0.00000 0.00000 0.00004 0.00004 1.86033 A12 1.90446 0.00001 0.00000 0.00001 0.00001 1.90447 A13 1.91322 0.00001 0.00000 0.00009 0.00009 1.91331 A14 2.05221 0.00004 0.00000 0.00004 0.00004 2.05225 A15 1.85554 -0.00002 0.00000 -0.00012 -0.00012 1.85542 A16 1.91238 -0.00003 0.00000 -0.00014 -0.00014 1.91223 A17 1.85848 0.00001 0.00000 -0.00004 -0.00004 1.85844 A18 1.86113 0.00000 0.00000 0.00016 0.00016 1.86129 A19 1.91324 0.00000 0.00000 0.00006 0.00006 1.91330 A20 1.85324 0.00000 0.00000 -0.00002 -0.00002 1.85322 A21 1.99924 0.00001 0.00000 -0.00005 -0.00005 1.99919 A22 1.85842 0.00000 0.00000 -0.00003 -0.00003 1.85839 A23 1.92568 0.00002 0.00000 0.00008 0.00008 1.92576 A24 1.90751 -0.00002 0.00000 -0.00005 -0.00005 1.90747 A25 1.94229 -0.00001 0.00000 -0.00002 -0.00002 1.94227 A26 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A27 1.95986 0.00002 0.00000 0.00002 0.00002 1.95987 A28 1.88138 0.00000 0.00000 -0.00007 -0.00007 1.88132 A29 1.88286 -0.00001 0.00000 0.00001 0.00001 1.88286 A30 1.87372 0.00000 0.00000 0.00005 0.00005 1.87378 A31 1.92462 0.00001 0.00000 0.00002 0.00002 1.92465 A32 1.93204 -0.00001 0.00000 0.00001 0.00001 1.93205 A33 1.91988 0.00000 0.00000 -0.00001 -0.00001 1.91988 A34 1.89613 0.00000 0.00000 0.00001 0.00001 1.89614 A35 1.89633 0.00000 0.00000 -0.00001 -0.00001 1.89632 A36 1.89408 0.00000 0.00000 -0.00002 -0.00002 1.89406 A37 1.96366 0.00001 0.00000 0.00025 0.00025 1.96391 A38 1.80002 0.00000 0.00000 0.00038 0.00037 1.80038 A39 2.79471 0.00001 0.00000 0.00049 0.00048 2.79519 A40 1.92601 0.00000 0.00000 -0.00001 -0.00001 1.92600 A41 1.76463 0.00000 0.00000 -0.00004 -0.00005 1.76458 D1 -1.22591 0.00000 0.00000 -0.00055 -0.00055 -1.22646 D2 1.03021 0.00000 0.00000 -0.00051 -0.00051 1.02971 D3 3.06678 0.00000 0.00000 -0.00054 -0.00054 3.06625 D4 0.88779 0.00000 0.00000 -0.00048 -0.00048 0.88731 D5 -3.13928 0.00000 0.00000 -0.00043 -0.00043 -3.13971 D6 -1.10271 0.00000 0.00000 -0.00046 -0.00046 -1.10317 D7 2.97741 0.00000 0.00000 -0.00051 -0.00051 2.97690 D8 -1.04965 0.00000 0.00000 -0.00046 -0.00046 -1.05012 D9 0.98692 0.00000 0.00000 -0.00050 -0.00050 0.98642 D10 2.84734 0.00003 0.00000 0.00124 0.00124 2.84858 D11 0.64864 0.00003 0.00000 0.00133 0.00133 0.64997 D12 -1.43359 0.00003 0.00000 0.00118 0.00118 -1.43242 D13 0.59079 0.00002 0.00000 0.00120 0.00120 0.59199 D14 -1.60791 0.00002 0.00000 0.00129 0.00129 -1.60662 D15 2.59304 0.00002 0.00000 0.00114 0.00114 2.59418 D16 -1.49658 0.00001 0.00000 0.00115 0.00115 -1.49543 D17 2.58792 0.00002 0.00000 0.00123 0.00123 2.58915 D18 0.50568 0.00001 0.00000 0.00108 0.00108 0.50676 D19 2.99426 -0.00002 0.00000 -0.00045 -0.00045 2.99381 D20 -1.19014 -0.00002 0.00000 -0.00041 -0.00041 -1.19055 D21 0.90301 -0.00002 0.00000 -0.00044 -0.00044 0.90257 D22 -1.02576 0.00001 0.00000 -0.00042 -0.00042 -1.02618 D23 1.07303 0.00001 0.00000 -0.00039 -0.00039 1.07264 D24 -3.11700 0.00000 0.00000 -0.00042 -0.00042 -3.11742 D25 1.03579 0.00001 0.00000 -0.00035 -0.00035 1.03544 D26 3.13458 0.00001 0.00000 -0.00031 -0.00031 3.13426 D27 -1.05545 0.00000 0.00000 -0.00034 -0.00034 -1.05580 D28 3.10291 0.00001 0.00000 -0.00089 -0.00089 3.10202 D29 1.02629 -0.00001 0.00000 -0.00085 -0.00086 1.02543 D30 -1.09975 0.00000 0.00000 -0.00092 -0.00092 -1.10067 D31 -1.02619 0.00001 0.00000 0.00095 0.00095 -1.02524 D32 -3.02717 0.00001 0.00000 0.00097 0.00097 -3.02621 D33 1.14915 0.00003 0.00000 0.00107 0.00107 1.15022 D34 3.05789 0.00000 0.00000 0.00092 0.00092 3.05881 D35 1.05691 0.00000 0.00000 0.00094 0.00094 1.05784 D36 -1.04995 0.00002 0.00000 0.00104 0.00104 -1.04892 D37 1.05310 0.00001 0.00000 0.00095 0.00095 1.05404 D38 -0.94789 0.00001 0.00000 0.00096 0.00096 -0.94692 D39 -3.05475 0.00003 0.00000 0.00107 0.00107 -3.05368 D40 -1.68798 0.00000 0.00000 -0.00024 -0.00023 -1.68821 D41 0.35122 0.00000 0.00000 -0.00021 -0.00021 0.35101 D42 2.39214 -0.00003 0.00000 -0.00031 -0.00031 2.39183 D43 0.90238 -0.00001 0.00000 -0.00245 -0.00245 0.89993 D44 2.98674 -0.00002 0.00000 -0.00254 -0.00254 2.98420 D45 -1.21038 -0.00001 0.00000 -0.00246 -0.00246 -1.21284 D46 3.07113 0.00000 0.00000 -0.00235 -0.00235 3.06879 D47 -1.12770 0.00000 0.00000 -0.00243 -0.00243 -1.13013 D48 0.95837 0.00000 0.00000 -0.00235 -0.00235 0.95602 D49 -1.17422 0.00000 0.00000 -0.00236 -0.00236 -1.17658 D50 0.91014 -0.00001 0.00000 -0.00245 -0.00245 0.90768 D51 2.99621 0.00000 0.00000 -0.00237 -0.00237 2.99384 D52 -1.34735 0.00001 0.00000 0.00253 0.00253 -1.34481 D53 0.29179 -0.00002 0.00000 -0.01425 -0.01425 0.27754 D54 -0.01026 0.00003 0.00000 0.01466 0.01466 0.00440 D55 1.04432 0.00000 0.00000 -0.00306 -0.00305 1.04127 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006601 0.001800 NO RMS Displacement 0.001487 0.001200 NO Predicted change in Energy=-6.084528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466057 1.407598 1.418313 2 1 0 -1.539304 1.571322 1.340308 3 1 0 -0.269822 0.729914 2.247794 4 1 0 0.010004 2.363176 1.632219 5 6 0 0.084621 0.848848 0.119062 6 6 0 -0.353830 -0.608080 -0.156294 7 1 0 -0.188103 -0.848048 -1.207086 8 6 0 -1.766686 -1.004671 0.239620 9 1 0 -1.906288 -0.843408 1.309239 10 1 0 -1.837078 -2.080756 0.077254 11 6 0 -2.866011 -0.303310 -0.549837 12 1 0 -2.700564 -0.392882 -1.624439 13 1 0 -3.832066 -0.751601 -0.323457 14 1 0 -2.935318 0.756983 -0.309314 15 6 0 -0.166117 1.765806 -1.063218 16 1 0 0.369118 1.405691 -1.940045 17 1 0 -1.228321 1.809695 -1.297636 18 1 0 0.179445 2.773007 -0.833434 19 8 0 1.522296 0.807426 0.397713 20 8 0 2.234471 0.284301 -0.627925 21 1 0 2.041653 -0.885530 -0.522688 22 8 0 0.543489 -1.453888 0.605064 23 8 0 1.552541 -1.900867 -0.183006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088462 0.000000 3 H 1.088946 1.772874 0.000000 4 H 1.088816 1.764256 1.767705 0.000000 5 C 1.517728 2.156511 2.161313 2.142055 0.000000 6 C 2.560262 2.897405 2.752621 3.487050 1.546189 7 H 3.472451 3.764081 3.799057 4.291021 2.170830 8 C 2.983286 2.810508 3.046662 4.054424 2.622481 9 H 2.674545 2.442655 2.456471 3.749490 2.871232 10 H 3.980797 3.875776 3.881674 5.057485 3.503891 11 C 3.544094 2.974398 3.954047 4.488093 3.237457 12 H 4.182474 3.741169 4.707798 5.054588 3.512684 13 H 4.361871 3.663447 4.636356 5.318647 4.254139 14 H 3.083057 2.309384 3.693833 3.876123 3.051553 15 C 2.525128 2.774960 3.470826 2.766451 1.517059 16 H 3.460649 3.798714 4.289862 3.715752 2.151961 17 H 2.849405 2.666886 3.828149 3.228598 2.157332 18 H 2.711342 3.020480 3.724250 2.505218 2.149100 19 O 2.314169 3.293238 2.576916 2.496276 1.465015 20 O 3.569557 4.446542 3.839247 3.791863 2.344900 21 H 3.913378 4.725476 3.953245 4.396057 2.692561 22 O 3.141442 3.745731 2.851145 3.988688 2.397780 23 O 4.193435 4.892452 4.018806 4.884314 3.131608 6 7 8 9 10 6 C 0.000000 7 H 1.090511 0.000000 8 C 1.519932 2.146955 0.000000 9 H 2.147858 3.046978 1.090679 0.000000 10 H 2.103174 2.426565 1.090539 1.747457 0.000000 11 C 2.561019 2.810678 1.524357 2.160773 2.147385 12 H 2.776495 2.587243 2.172816 3.072510 2.547604 13 H 3.485207 3.750809 2.155665 2.526410 2.430473 14 H 2.924191 3.305950 2.184136 2.497972 3.067299 15 C 2.548153 2.617902 3.454670 3.932524 4.346127 16 H 2.785623 2.434556 3.888759 4.560019 4.592614 17 H 2.813012 2.855495 3.251715 3.780793 4.170913 18 H 3.489220 3.658791 4.382890 4.692525 5.334298 19 O 2.414628 2.870790 3.758469 3.912968 4.441810 20 O 2.778143 2.736147 4.292242 4.708526 4.761121 21 H 2.439172 2.332727 3.885712 4.352467 4.102810 22 O 1.449220 2.046010 2.381650 2.621060 2.517666 23 O 2.303532 2.277500 3.463965 3.912610 3.404352 11 12 13 14 15 11 C 0.000000 12 H 1.090947 0.000000 13 H 1.088795 1.761116 0.000000 14 H 1.089438 1.762626 1.755045 0.000000 15 C 3.440091 3.376140 4.508188 3.042132 0.000000 16 H 3.914004 3.571753 4.991715 3.741578 1.088570 17 H 2.775972 2.669390 3.780046 2.235804 1.088648 18 H 4.338083 4.352356 5.364249 3.747106 1.089344 19 O 4.624805 4.833465 5.623152 4.513618 2.429722 20 O 5.134813 5.079979 6.161872 5.201120 2.854323 21 H 4.942154 4.893382 5.878623 5.245342 3.492278 22 O 3.779196 4.076800 4.527785 4.222100 3.695015 23 O 4.712787 4.737157 5.507679 5.217374 4.144038 16 17 18 19 20 16 H 0.000000 17 H 1.768537 0.000000 18 H 1.769214 1.767841 0.000000 19 O 2.674481 3.382993 2.680015 0.000000 20 O 2.541400 3.842690 3.234041 1.353804 0.000000 21 H 3.171115 4.307844 4.116950 1.995738 1.190277 22 O 3.832124 4.172596 4.479782 2.472771 2.720475 23 O 3.926958 4.769053 4.914626 2.770018 2.331939 21 22 23 21 H 0.000000 22 O 1.959426 0.000000 23 O 1.177083 1.356109 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495803 1.385052 1.426200 2 1 0 -1.571823 1.528108 1.345794 3 1 0 -0.288899 0.704783 2.250960 4 1 0 -0.039491 2.348131 1.649309 5 6 0 0.070119 0.847712 0.124472 6 6 0 -0.338446 -0.615368 -0.163926 7 1 0 -0.164536 -0.843606 -1.216008 8 6 0 -1.744456 -1.043009 0.223960 9 1 0 -1.890747 -0.893091 1.294335 10 1 0 -1.792960 -2.118945 0.052834 11 6 0 -2.854869 -0.357272 -0.563704 12 1 0 -2.684142 -0.434964 -1.638404 13 1 0 -3.812583 -0.826400 -0.344215 14 1 0 -2.945977 0.699485 -0.315031 15 6 0 -0.194860 1.768938 -1.051367 16 1 0 0.350294 1.426508 -1.929168 17 1 0 -1.256949 1.793655 -1.289092 18 1 0 0.129904 2.780918 -0.812422 19 8 0 1.507408 0.832543 0.407741 20 8 0 2.233188 0.331833 -0.619546 21 1 0 2.063260 -0.842390 -0.524243 22 8 0 0.572958 -1.449294 0.593799 23 8 0 1.593263 -1.869895 -0.194302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6852382 1.1869936 0.8926788 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 630.2458385497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 630.2288687205 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts50.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000184 0.000110 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153074568 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001318 0.000001617 0.000000735 2 1 0.000006986 0.000001618 0.000004894 3 1 0.000001299 0.000000958 0.000000279 4 1 -0.000000009 0.000000739 -0.000000615 5 6 -0.000002002 -0.000001419 0.000000348 6 6 0.000000172 0.000002901 -0.000001453 7 1 0.000000634 -0.000002703 0.000000494 8 6 -0.000000554 0.000002421 0.000000471 9 1 -0.000000546 -0.000002576 0.000001130 10 1 -0.000000348 0.000000283 -0.000001208 11 6 -0.000001356 -0.000000021 -0.000000346 12 1 -0.000001049 -0.000001995 -0.000000056 13 1 -0.000000228 -0.000000003 0.000000835 14 1 -0.000002483 -0.000001874 -0.000004928 15 6 0.000001915 -0.000001089 0.000000287 16 1 -0.000000378 0.000000517 -0.000000563 17 1 -0.000000220 -0.000000081 -0.000000782 18 1 -0.000000347 0.000000109 -0.000000476 19 8 0.000003057 -0.000003288 -0.000003453 20 8 -0.000010641 0.000002342 -0.000004640 21 1 0.000010759 -0.000003474 0.000018160 22 8 0.000006381 0.000001338 -0.000002030 23 8 -0.000012359 0.000003680 -0.000007081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018160 RMS 0.000003931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013832 RMS 0.000003575 Search for a saddle point. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15151 0.00174 0.00180 0.00233 0.00304 Eigenvalues --- 0.00384 0.00966 0.02248 0.03136 0.03317 Eigenvalues --- 0.03734 0.03845 0.04165 0.04371 0.04396 Eigenvalues --- 0.04465 0.04529 0.04571 0.04611 0.04975 Eigenvalues --- 0.06583 0.07110 0.07262 0.08006 0.09038 Eigenvalues --- 0.10839 0.11222 0.11967 0.12067 0.12357 Eigenvalues --- 0.13046 0.13996 0.14414 0.14481 0.14840 Eigenvalues --- 0.15832 0.16066 0.17418 0.20246 0.20926 Eigenvalues --- 0.21430 0.21777 0.23557 0.24322 0.25384 Eigenvalues --- 0.27619 0.28228 0.28683 0.29814 0.32151 Eigenvalues --- 0.32548 0.32752 0.32980 0.33184 0.33319 Eigenvalues --- 0.33377 0.33413 0.33453 0.33655 0.33837 Eigenvalues --- 0.33928 0.34209 0.41571 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.65526 -0.65197 -0.23916 0.23529 -0.08073 R10 D55 D52 A38 D54 1 0.06764 -0.06110 -0.05482 -0.04815 0.03288 RFO step: Lambda0=1.438599240D-11 Lambda=-3.89417680D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028305 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 -0.00001 0.00000 -0.00001 -0.00001 2.05688 R2 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R4 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R5 2.92187 0.00001 0.00000 -0.00003 -0.00003 2.92184 R6 2.86683 0.00000 0.00000 -0.00001 -0.00001 2.86682 R7 2.76848 0.00000 0.00000 0.00003 0.00003 2.76850 R8 2.06077 0.00000 0.00000 0.00000 0.00000 2.06076 R9 2.87226 0.00001 0.00000 0.00000 0.00000 2.87226 R10 2.73863 0.00000 0.00000 0.00002 0.00002 2.73865 R11 2.06108 0.00000 0.00000 0.00000 0.00000 2.06109 R12 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R13 2.88062 0.00000 0.00000 0.00000 0.00000 2.88062 R14 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R15 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R16 2.05874 0.00000 0.00000 -0.00001 -0.00001 2.05873 R17 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R18 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R19 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.55832 -0.00001 0.00000 -0.00002 -0.00002 2.55830 R21 2.24930 0.00000 0.00000 -0.00001 -0.00001 2.24929 R22 2.22436 -0.00001 0.00000 0.00004 0.00004 2.22440 R23 2.56267 -0.00001 0.00000 -0.00003 -0.00003 2.56264 A1 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A2 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88933 A3 1.93027 0.00001 0.00000 0.00004 0.00004 1.93031 A4 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A5 1.93647 0.00000 0.00000 -0.00002 -0.00002 1.93646 A6 1.90989 0.00000 0.00000 0.00000 0.00000 1.90989 A7 1.97845 0.00001 0.00000 0.00003 0.00003 1.97848 A8 1.96563 0.00000 0.00000 0.00003 0.00003 1.96566 A9 1.77588 -0.00001 0.00000 -0.00004 -0.00004 1.77584 A10 1.96479 0.00000 0.00000 0.00002 0.00002 1.96481 A11 1.86033 0.00000 0.00000 -0.00004 -0.00004 1.86029 A12 1.90447 0.00000 0.00000 -0.00001 -0.00001 1.90445 A13 1.91331 0.00000 0.00000 0.00001 0.00001 1.91332 A14 2.05225 0.00001 0.00000 0.00008 0.00008 2.05232 A15 1.85542 -0.00001 0.00000 -0.00007 -0.00007 1.85535 A16 1.91223 -0.00001 0.00000 -0.00001 -0.00001 1.91223 A17 1.85844 0.00000 0.00000 -0.00003 -0.00003 1.85841 A18 1.86129 0.00000 0.00000 0.00001 0.00001 1.86130 A19 1.91330 0.00000 0.00000 0.00003 0.00003 1.91333 A20 1.85322 0.00000 0.00000 -0.00004 -0.00004 1.85318 A21 1.99919 0.00001 0.00000 0.00004 0.00004 1.99923 A22 1.85839 0.00000 0.00000 -0.00001 -0.00001 1.85838 A23 1.92576 0.00000 0.00000 0.00004 0.00004 1.92581 A24 1.90747 -0.00001 0.00000 -0.00006 -0.00006 1.90740 A25 1.94227 0.00000 0.00000 -0.00002 -0.00002 1.94225 A26 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A27 1.95987 0.00001 0.00000 0.00006 0.00006 1.95993 A28 1.88132 0.00000 0.00000 -0.00001 -0.00001 1.88131 A29 1.88286 0.00000 0.00000 0.00000 0.00000 1.88286 A30 1.87378 0.00000 0.00000 0.00000 0.00000 1.87378 A31 1.92465 0.00000 0.00000 0.00000 0.00000 1.92464 A32 1.93205 0.00000 0.00000 0.00001 0.00001 1.93206 A33 1.91988 0.00000 0.00000 0.00001 0.00001 1.91988 A34 1.89614 0.00000 0.00000 -0.00001 -0.00001 1.89613 A35 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A36 1.89406 0.00000 0.00000 -0.00001 -0.00001 1.89405 A37 1.96391 0.00000 0.00000 -0.00001 -0.00001 1.96390 A38 1.80038 0.00000 0.00000 -0.00005 -0.00005 1.80033 A39 2.79519 0.00000 0.00000 -0.00010 -0.00010 2.79509 A40 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92599 A41 1.76458 0.00000 0.00000 -0.00002 -0.00002 1.76456 D1 -1.22646 0.00000 0.00000 0.00007 0.00007 -1.22639 D2 1.02971 0.00000 0.00000 0.00015 0.00015 1.02986 D3 3.06625 0.00000 0.00000 0.00013 0.00013 3.06637 D4 0.88731 0.00000 0.00000 0.00008 0.00008 0.88739 D5 -3.13971 0.00000 0.00000 0.00016 0.00016 -3.13955 D6 -1.10317 0.00000 0.00000 0.00014 0.00014 -1.10304 D7 2.97690 0.00000 0.00000 0.00006 0.00006 2.97697 D8 -1.05012 0.00000 0.00000 0.00014 0.00014 -1.04997 D9 0.98642 0.00000 0.00000 0.00012 0.00012 0.98654 D10 2.84858 0.00001 0.00000 0.00033 0.00033 2.84891 D11 0.64997 0.00001 0.00000 0.00027 0.00027 0.65024 D12 -1.43242 0.00001 0.00000 0.00026 0.00026 -1.43216 D13 0.59199 0.00000 0.00000 0.00024 0.00024 0.59223 D14 -1.60662 0.00000 0.00000 0.00018 0.00018 -1.60644 D15 2.59418 0.00000 0.00000 0.00017 0.00017 2.59435 D16 -1.49543 0.00000 0.00000 0.00028 0.00028 -1.49515 D17 2.58915 0.00000 0.00000 0.00022 0.00022 2.58936 D18 0.50676 0.00000 0.00000 0.00021 0.00021 0.50697 D19 2.99381 0.00000 0.00000 -0.00018 -0.00018 2.99363 D20 -1.19055 0.00000 0.00000 -0.00019 -0.00019 -1.19074 D21 0.90257 0.00000 0.00000 -0.00019 -0.00019 0.90238 D22 -1.02618 0.00000 0.00000 -0.00010 -0.00010 -1.02628 D23 1.07264 0.00000 0.00000 -0.00011 -0.00011 1.07253 D24 -3.11742 0.00000 0.00000 -0.00011 -0.00011 -3.11752 D25 1.03544 0.00000 0.00000 -0.00015 -0.00015 1.03529 D26 3.13426 0.00000 0.00000 -0.00016 -0.00016 3.13410 D27 -1.05580 0.00000 0.00000 -0.00016 -0.00016 -1.05595 D28 3.10202 0.00000 0.00000 -0.00016 -0.00016 3.10186 D29 1.02543 0.00000 0.00000 -0.00016 -0.00016 1.02528 D30 -1.10067 0.00000 0.00000 -0.00014 -0.00014 -1.10081 D31 -1.02524 0.00000 0.00000 0.00012 0.00012 -1.02512 D32 -3.02621 0.00000 0.00000 0.00014 0.00014 -3.02607 D33 1.15022 0.00001 0.00000 0.00023 0.00023 1.15045 D34 3.05881 0.00000 0.00000 0.00005 0.00005 3.05886 D35 1.05784 0.00000 0.00000 0.00007 0.00007 1.05791 D36 -1.04892 0.00000 0.00000 0.00016 0.00016 -1.04876 D37 1.05404 0.00000 0.00000 0.00008 0.00008 1.05413 D38 -0.94692 0.00000 0.00000 0.00011 0.00011 -0.94682 D39 -3.05368 0.00001 0.00000 0.00019 0.00019 -3.05349 D40 -1.68821 0.00000 0.00000 -0.00021 -0.00021 -1.68842 D41 0.35101 0.00000 0.00000 -0.00024 -0.00024 0.35077 D42 2.39183 -0.00001 0.00000 -0.00026 -0.00026 2.39157 D43 0.89993 0.00000 0.00000 0.00015 0.00015 0.90008 D44 2.98420 0.00000 0.00000 0.00011 0.00011 2.98431 D45 -1.21284 0.00000 0.00000 0.00013 0.00013 -1.21271 D46 3.06879 0.00000 0.00000 0.00025 0.00025 3.06904 D47 -1.13013 0.00000 0.00000 0.00021 0.00021 -1.12992 D48 0.95602 0.00000 0.00000 0.00023 0.00023 0.95626 D49 -1.17658 0.00000 0.00000 0.00023 0.00023 -1.17635 D50 0.90768 0.00000 0.00000 0.00019 0.00019 0.90787 D51 2.99384 0.00000 0.00000 0.00021 0.00021 2.99405 D52 -1.34481 0.00000 0.00000 -0.00043 -0.00043 -1.34524 D53 0.27754 0.00000 0.00000 0.00227 0.00227 0.27981 D54 0.00440 0.00000 0.00000 -0.00216 -0.00216 0.00224 D55 1.04127 0.00000 0.00000 0.00036 0.00036 1.04163 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.946369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5177 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5462 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5171 -DE/DX = 0.0 ! ! R7 R(5,19) 1.465 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5199 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4492 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5244 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0909 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3538 -DE/DX = 0.0 ! ! R21 R(20,21) 1.1903 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1771 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3561 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0193 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2513 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5262 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9518 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4289 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.357 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.6221 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.7502 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5744 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5892 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.118 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6244 -DE/DX = 0.0 ! ! A14 A(5,6,8) 117.5852 -DE/DX = 0.0 ! ! A15 A(5,6,22) 106.3079 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.563 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.481 -DE/DX = 0.0 ! ! A18 A(8,6,22) 106.644 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.6243 -DE/DX = 0.0 ! ! A20 A(6,8,10) 106.1818 -DE/DX = 0.0 ! ! A21 A(6,8,11) 114.5453 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.4779 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.3381 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.2899 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.2839 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.0449 -DE/DX = 0.0 ! ! A27 A(8,11,14) 112.2924 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7916 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8801 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.3596 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2742 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6981 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0009 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6409 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6511 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5215 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.5237 -DE/DX = 0.0 ! ! A38 A(19,20,21) 103.1543 -DE/DX = 0.0 ! ! A39 A(20,21,23) 160.1523 -DE/DX = 0.0 ! ! A40 A(6,22,23) 110.3517 -DE/DX = 0.0 ! ! A41 A(21,23,22) 101.1031 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.2708 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.9979 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 175.6829 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.8393 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.892 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -63.2071 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.5641 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.1672 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 56.5178 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 163.2114 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 37.2404 -DE/DX = 0.0 ! ! D12 D(1,5,6,22) -82.0714 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 33.9185 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -92.0526 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 148.6356 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -85.6817 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 148.3473 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 29.0354 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.5328 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.2137 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 51.7136 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.7957 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 61.4578 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.6149 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.3264 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.58 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.4928 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 177.7325 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.7529 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -63.0636 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) -58.7419 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -173.3889 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 65.9027 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) 175.2569 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 60.6099 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) -60.0984 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 60.3922 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) -54.2548 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -174.9631 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -96.7273 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 20.1116 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 137.0418 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 51.5622 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 170.9818 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -69.4904 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 175.8286 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -64.7518 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 54.7759 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -67.4131 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 52.0065 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 171.5343 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -77.0522 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) 15.9019 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) 0.2521 -DE/DX = 0.0 ! ! D55 D(6,22,23,21) 59.6603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466057 1.407598 1.418313 2 1 0 -1.539304 1.571322 1.340308 3 1 0 -0.269822 0.729914 2.247794 4 1 0 0.010004 2.363176 1.632219 5 6 0 0.084621 0.848848 0.119062 6 6 0 -0.353830 -0.608080 -0.156294 7 1 0 -0.188103 -0.848048 -1.207086 8 6 0 -1.766686 -1.004671 0.239620 9 1 0 -1.906288 -0.843408 1.309239 10 1 0 -1.837078 -2.080756 0.077254 11 6 0 -2.866011 -0.303310 -0.549837 12 1 0 -2.700564 -0.392882 -1.624439 13 1 0 -3.832066 -0.751601 -0.323457 14 1 0 -2.935318 0.756983 -0.309314 15 6 0 -0.166117 1.765806 -1.063218 16 1 0 0.369118 1.405691 -1.940045 17 1 0 -1.228321 1.809695 -1.297636 18 1 0 0.179445 2.773007 -0.833434 19 8 0 1.522296 0.807426 0.397713 20 8 0 2.234471 0.284301 -0.627925 21 1 0 2.041653 -0.885530 -0.522688 22 8 0 0.543489 -1.453888 0.605064 23 8 0 1.552541 -1.900867 -0.183006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088462 0.000000 3 H 1.088946 1.772874 0.000000 4 H 1.088816 1.764256 1.767705 0.000000 5 C 1.517728 2.156511 2.161313 2.142055 0.000000 6 C 2.560262 2.897405 2.752621 3.487050 1.546189 7 H 3.472451 3.764081 3.799057 4.291021 2.170830 8 C 2.983286 2.810508 3.046662 4.054424 2.622481 9 H 2.674545 2.442655 2.456471 3.749490 2.871232 10 H 3.980797 3.875776 3.881674 5.057485 3.503891 11 C 3.544094 2.974398 3.954047 4.488093 3.237457 12 H 4.182474 3.741169 4.707798 5.054588 3.512684 13 H 4.361871 3.663447 4.636356 5.318647 4.254139 14 H 3.083057 2.309384 3.693833 3.876123 3.051553 15 C 2.525128 2.774960 3.470826 2.766451 1.517059 16 H 3.460649 3.798714 4.289862 3.715752 2.151961 17 H 2.849405 2.666886 3.828149 3.228598 2.157332 18 H 2.711342 3.020480 3.724250 2.505218 2.149100 19 O 2.314169 3.293238 2.576916 2.496276 1.465015 20 O 3.569557 4.446542 3.839247 3.791863 2.344900 21 H 3.913378 4.725476 3.953245 4.396057 2.692561 22 O 3.141442 3.745731 2.851145 3.988688 2.397780 23 O 4.193435 4.892452 4.018806 4.884314 3.131608 6 7 8 9 10 6 C 0.000000 7 H 1.090511 0.000000 8 C 1.519932 2.146955 0.000000 9 H 2.147858 3.046978 1.090679 0.000000 10 H 2.103174 2.426565 1.090539 1.747457 0.000000 11 C 2.561019 2.810678 1.524357 2.160773 2.147385 12 H 2.776495 2.587243 2.172816 3.072510 2.547604 13 H 3.485207 3.750809 2.155665 2.526410 2.430473 14 H 2.924191 3.305950 2.184136 2.497972 3.067299 15 C 2.548153 2.617902 3.454670 3.932524 4.346127 16 H 2.785623 2.434556 3.888759 4.560019 4.592614 17 H 2.813012 2.855495 3.251715 3.780793 4.170913 18 H 3.489220 3.658791 4.382890 4.692525 5.334298 19 O 2.414628 2.870790 3.758469 3.912968 4.441810 20 O 2.778143 2.736147 4.292242 4.708526 4.761121 21 H 2.439172 2.332727 3.885712 4.352467 4.102810 22 O 1.449220 2.046010 2.381650 2.621060 2.517666 23 O 2.303532 2.277500 3.463965 3.912610 3.404352 11 12 13 14 15 11 C 0.000000 12 H 1.090947 0.000000 13 H 1.088795 1.761116 0.000000 14 H 1.089438 1.762626 1.755045 0.000000 15 C 3.440091 3.376140 4.508188 3.042132 0.000000 16 H 3.914004 3.571753 4.991715 3.741578 1.088570 17 H 2.775972 2.669390 3.780046 2.235804 1.088648 18 H 4.338083 4.352356 5.364249 3.747106 1.089344 19 O 4.624805 4.833465 5.623152 4.513618 2.429722 20 O 5.134813 5.079979 6.161872 5.201120 2.854323 21 H 4.942154 4.893382 5.878623 5.245342 3.492278 22 O 3.779196 4.076800 4.527785 4.222100 3.695015 23 O 4.712787 4.737157 5.507679 5.217374 4.144038 16 17 18 19 20 16 H 0.000000 17 H 1.768537 0.000000 18 H 1.769214 1.767841 0.000000 19 O 2.674481 3.382993 2.680015 0.000000 20 O 2.541400 3.842690 3.234041 1.353804 0.000000 21 H 3.171115 4.307844 4.116950 1.995738 1.190277 22 O 3.832124 4.172596 4.479782 2.472771 2.720475 23 O 3.926958 4.769053 4.914626 2.770018 2.331939 21 22 23 21 H 0.000000 22 O 1.959426 0.000000 23 O 1.177083 1.356109 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495803 1.385052 1.426200 2 1 0 -1.571823 1.528108 1.345794 3 1 0 -0.288899 0.704783 2.250960 4 1 0 -0.039491 2.348131 1.649309 5 6 0 0.070119 0.847712 0.124472 6 6 0 -0.338446 -0.615368 -0.163926 7 1 0 -0.164536 -0.843606 -1.216008 8 6 0 -1.744456 -1.043009 0.223960 9 1 0 -1.890747 -0.893091 1.294335 10 1 0 -1.792960 -2.118945 0.052834 11 6 0 -2.854869 -0.357272 -0.563704 12 1 0 -2.684142 -0.434964 -1.638404 13 1 0 -3.812583 -0.826400 -0.344215 14 1 0 -2.945977 0.699485 -0.315031 15 6 0 -0.194860 1.768938 -1.051367 16 1 0 0.350294 1.426508 -1.929168 17 1 0 -1.256949 1.793655 -1.289092 18 1 0 0.129904 2.780918 -0.812422 19 8 0 1.507408 0.832543 0.407741 20 8 0 2.233188 0.331833 -0.619546 21 1 0 2.063260 -0.842390 -0.524243 22 8 0 0.572958 -1.449294 0.593799 23 8 0 1.593263 -1.869895 -0.194302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6852382 1.1869936 0.8926788 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35402 -19.34896 -19.32063 -19.31623 -10.37156 Alpha occ. eigenvalues -- -10.36115 -10.30635 -10.29676 -10.29378 -10.29090 Alpha occ. eigenvalues -- -1.29407 -1.26062 -1.03720 -0.97573 -0.91352 Alpha occ. eigenvalues -- -0.87241 -0.81422 -0.79672 -0.73541 -0.67674 Alpha occ. eigenvalues -- -0.65867 -0.62993 -0.60166 -0.58352 -0.56286 Alpha occ. eigenvalues -- -0.55257 -0.53908 -0.52991 -0.51503 -0.50168 Alpha occ. eigenvalues -- -0.48966 -0.48402 -0.47881 -0.47035 -0.45423 Alpha occ. eigenvalues -- -0.45130 -0.43121 -0.39725 -0.38102 -0.36563 Alpha occ. eigenvalues -- -0.34809 Alpha virt. eigenvalues -- 0.02493 0.03370 0.03453 0.04254 0.05072 Alpha virt. eigenvalues -- 0.05408 0.05703 0.05775 0.06291 0.07753 Alpha virt. eigenvalues -- 0.07917 0.08195 0.08445 0.09962 0.10251 Alpha virt. eigenvalues -- 0.10951 0.11057 0.11539 0.11916 0.12095 Alpha virt. eigenvalues -- 0.12643 0.13241 0.13533 0.13844 0.13959 Alpha virt. eigenvalues -- 0.14570 0.14824 0.15031 0.15496 0.15751 Alpha virt. eigenvalues -- 0.16251 0.16279 0.17073 0.17232 0.17786 Alpha virt. eigenvalues -- 0.18466 0.19285 0.19436 0.19995 0.21020 Alpha virt. eigenvalues -- 0.21254 0.21849 0.22330 0.23585 0.23833 Alpha virt. eigenvalues -- 0.24098 0.24260 0.24681 0.25146 0.25267 Alpha virt. eigenvalues -- 0.25967 0.26366 0.27058 0.27122 0.27984 Alpha virt. eigenvalues -- 0.28132 0.28397 0.29256 0.29354 0.30020 Alpha virt. eigenvalues -- 0.30529 0.31057 0.31599 0.31992 0.32033 Alpha virt. eigenvalues -- 0.32255 0.32900 0.33478 0.33817 0.33881 Alpha virt. eigenvalues -- 0.34447 0.35020 0.35679 0.36192 0.36863 Alpha virt. eigenvalues -- 0.37092 0.37359 0.37890 0.38192 0.39027 Alpha virt. eigenvalues -- 0.39261 0.39764 0.40342 0.40423 0.40771 Alpha virt. eigenvalues -- 0.41242 0.41611 0.41886 0.42093 0.43398 Alpha virt. eigenvalues -- 0.43793 0.44114 0.44370 0.45201 0.45800 Alpha virt. eigenvalues -- 0.45849 0.46172 0.46668 0.47070 0.47344 Alpha virt. eigenvalues -- 0.47890 0.48658 0.49132 0.49230 0.49612 Alpha virt. eigenvalues -- 0.50295 0.50594 0.50962 0.51752 0.52551 Alpha virt. eigenvalues -- 0.52947 0.53870 0.54358 0.54710 0.54839 Alpha virt. eigenvalues -- 0.55044 0.55639 0.56232 0.57137 0.57187 Alpha virt. eigenvalues -- 0.57615 0.58427 0.59242 0.59290 0.59976 Alpha virt. eigenvalues -- 0.60363 0.60718 0.61267 0.61411 0.62045 Alpha virt. eigenvalues -- 0.62370 0.63396 0.64036 0.64583 0.65129 Alpha virt. eigenvalues -- 0.65261 0.65635 0.66718 0.67173 0.67552 Alpha virt. eigenvalues -- 0.68238 0.69044 0.69366 0.69701 0.70982 Alpha virt. eigenvalues -- 0.71419 0.72945 0.73272 0.73979 0.74408 Alpha virt. eigenvalues -- 0.75405 0.76589 0.77132 0.77382 0.77774 Alpha virt. eigenvalues -- 0.78434 0.78708 0.79826 0.80400 0.80639 Alpha virt. eigenvalues -- 0.80850 0.81657 0.82410 0.83050 0.84287 Alpha virt. eigenvalues -- 0.84351 0.85152 0.85951 0.86371 0.87176 Alpha virt. eigenvalues -- 0.87880 0.88010 0.88538 0.89243 0.89420 Alpha virt. eigenvalues -- 0.90020 0.90296 0.90787 0.91187 0.92094 Alpha virt. eigenvalues -- 0.92361 0.92550 0.93381 0.94105 0.94588 Alpha virt. eigenvalues -- 0.95026 0.95567 0.96527 0.97095 0.97750 Alpha virt. eigenvalues -- 0.98427 0.98817 0.99659 1.00167 1.01027 Alpha virt. eigenvalues -- 1.01292 1.02471 1.02917 1.03634 1.04151 Alpha virt. eigenvalues -- 1.04472 1.04771 1.05870 1.06017 1.06641 Alpha virt. eigenvalues -- 1.07937 1.08417 1.09115 1.09928 1.10027 Alpha virt. eigenvalues -- 1.11129 1.11164 1.11865 1.12961 1.13409 Alpha virt. eigenvalues -- 1.14047 1.14601 1.14874 1.16017 1.16359 Alpha virt. eigenvalues -- 1.16983 1.17353 1.18212 1.18758 1.19938 Alpha virt. eigenvalues -- 1.20639 1.21135 1.21668 1.21972 1.22731 Alpha virt. eigenvalues -- 1.23437 1.23876 1.24572 1.25106 1.25570 Alpha virt. eigenvalues -- 1.26798 1.27248 1.27561 1.28686 1.30219 Alpha virt. eigenvalues -- 1.31045 1.31109 1.31980 1.32870 1.33146 Alpha virt. eigenvalues -- 1.33867 1.35073 1.35286 1.35687 1.37361 Alpha virt. eigenvalues -- 1.38198 1.38849 1.39268 1.40487 1.40765 Alpha virt. eigenvalues -- 1.41462 1.42113 1.42252 1.44124 1.44772 Alpha virt. eigenvalues -- 1.45264 1.46214 1.46799 1.47065 1.47666 Alpha virt. eigenvalues -- 1.48254 1.49214 1.49432 1.49884 1.50870 Alpha virt. eigenvalues -- 1.51336 1.52051 1.53000 1.53832 1.54630 Alpha virt. eigenvalues -- 1.54786 1.55439 1.55877 1.56547 1.57904 Alpha virt. eigenvalues -- 1.58364 1.58990 1.59487 1.59977 1.60327 Alpha virt. eigenvalues -- 1.60751 1.62102 1.62393 1.62775 1.63663 Alpha virt. eigenvalues -- 1.64396 1.64828 1.65568 1.66431 1.67055 Alpha virt. eigenvalues -- 1.67341 1.68232 1.68837 1.69158 1.70166 Alpha virt. eigenvalues -- 1.70560 1.70753 1.71804 1.72000 1.72786 Alpha virt. eigenvalues -- 1.74391 1.74855 1.75197 1.75409 1.76956 Alpha virt. eigenvalues -- 1.77147 1.77550 1.78190 1.79653 1.80412 Alpha virt. eigenvalues -- 1.81523 1.81815 1.82543 1.83783 1.84370 Alpha virt. eigenvalues -- 1.85170 1.85338 1.86606 1.87423 1.87811 Alpha virt. eigenvalues -- 1.88403 1.88657 1.89118 1.90179 1.91226 Alpha virt. eigenvalues -- 1.91856 1.93631 1.94805 1.95634 1.96377 Alpha virt. eigenvalues -- 1.97442 1.97807 1.98821 1.99158 2.00350 Alpha virt. eigenvalues -- 2.01384 2.02409 2.03328 2.03789 2.04761 Alpha virt. eigenvalues -- 2.05600 2.07144 2.07729 2.09075 2.09532 Alpha virt. eigenvalues -- 2.10100 2.11324 2.12273 2.13744 2.14080 Alpha virt. eigenvalues -- 2.15480 2.15829 2.17476 2.18524 2.18611 Alpha virt. eigenvalues -- 2.19640 2.20397 2.20889 2.22739 2.23005 Alpha virt. eigenvalues -- 2.24080 2.24933 2.25108 2.26400 2.27194 Alpha virt. eigenvalues -- 2.28746 2.29775 2.30971 2.32061 2.32293 Alpha virt. eigenvalues -- 2.33455 2.33763 2.34865 2.35382 2.37551 Alpha virt. eigenvalues -- 2.38154 2.39212 2.39399 2.40336 2.42198 Alpha virt. eigenvalues -- 2.42887 2.43560 2.44738 2.45452 2.46618 Alpha virt. eigenvalues -- 2.49130 2.49861 2.50915 2.53002 2.54634 Alpha virt. eigenvalues -- 2.55775 2.57342 2.59334 2.59934 2.60753 Alpha virt. eigenvalues -- 2.61194 2.64266 2.65427 2.66297 2.68381 Alpha virt. eigenvalues -- 2.73013 2.73587 2.74702 2.75615 2.76066 Alpha virt. eigenvalues -- 2.79404 2.80535 2.81066 2.85494 2.86461 Alpha virt. eigenvalues -- 2.87335 2.89563 2.90615 2.94211 2.95593 Alpha virt. eigenvalues -- 2.96560 2.97780 3.00217 3.02572 3.04706 Alpha virt. eigenvalues -- 3.05340 3.06408 3.07118 3.08420 3.10227 Alpha virt. eigenvalues -- 3.11797 3.14028 3.16116 3.18586 3.19862 Alpha virt. eigenvalues -- 3.20703 3.22390 3.24186 3.25124 3.27309 Alpha virt. eigenvalues -- 3.28519 3.29111 3.31107 3.32714 3.34360 Alpha virt. eigenvalues -- 3.35188 3.37568 3.38088 3.39040 3.41217 Alpha virt. eigenvalues -- 3.42002 3.42794 3.42955 3.44425 3.45339 Alpha virt. eigenvalues -- 3.45919 3.46986 3.48017 3.48873 3.49599 Alpha virt. eigenvalues -- 3.52126 3.52598 3.53433 3.53748 3.55658 Alpha virt. eigenvalues -- 3.57629 3.57938 3.58285 3.60928 3.61460 Alpha virt. eigenvalues -- 3.62731 3.64306 3.64523 3.65666 3.66503 Alpha virt. eigenvalues -- 3.67296 3.67831 3.69645 3.71346 3.72001 Alpha virt. eigenvalues -- 3.72557 3.73571 3.75180 3.75773 3.77296 Alpha virt. eigenvalues -- 3.77569 3.79680 3.80419 3.80897 3.81281 Alpha virt. eigenvalues -- 3.83940 3.84229 3.85197 3.86710 3.87370 Alpha virt. eigenvalues -- 3.88375 3.89864 3.91332 3.92236 3.93790 Alpha virt. eigenvalues -- 3.94110 3.95078 3.95999 3.98463 4.00139 Alpha virt. eigenvalues -- 4.00591 4.01462 4.02877 4.03681 4.04935 Alpha virt. eigenvalues -- 4.05249 4.05857 4.06566 4.07804 4.09177 Alpha virt. eigenvalues -- 4.09553 4.10852 4.12522 4.13222 4.14571 Alpha virt. eigenvalues -- 4.15682 4.16480 4.18176 4.20066 4.20523 Alpha virt. eigenvalues -- 4.21746 4.22817 4.22979 4.24844 4.25844 Alpha virt. eigenvalues -- 4.27817 4.28040 4.28666 4.30200 4.31486 Alpha virt. eigenvalues -- 4.32930 4.33958 4.35556 4.36013 4.38528 Alpha virt. eigenvalues -- 4.40079 4.42179 4.43396 4.45527 4.46152 Alpha virt. eigenvalues -- 4.47273 4.48272 4.50249 4.51866 4.54200 Alpha virt. eigenvalues -- 4.54807 4.55537 4.56416 4.57107 4.58925 Alpha virt. eigenvalues -- 4.61002 4.62042 4.64295 4.64670 4.66438 Alpha virt. eigenvalues -- 4.67485 4.68829 4.70252 4.71304 4.72820 Alpha virt. eigenvalues -- 4.73988 4.74094 4.76190 4.77199 4.78840 Alpha virt. eigenvalues -- 4.80386 4.81008 4.82796 4.84123 4.85699 Alpha virt. eigenvalues -- 4.87736 4.88557 4.89137 4.91500 4.92859 Alpha virt. eigenvalues -- 4.93800 4.94767 4.96384 4.98600 5.00408 Alpha virt. eigenvalues -- 5.01520 5.02025 5.03565 5.05407 5.07152 Alpha virt. eigenvalues -- 5.07704 5.08405 5.10491 5.12246 5.13341 Alpha virt. eigenvalues -- 5.14549 5.16129 5.16430 5.17887 5.19595 Alpha virt. eigenvalues -- 5.20039 5.22072 5.24128 5.26354 5.27707 Alpha virt. eigenvalues -- 5.28280 5.29063 5.30005 5.31794 5.33391 Alpha virt. eigenvalues -- 5.35199 5.36251 5.38825 5.40507 5.42690 Alpha virt. eigenvalues -- 5.45946 5.46218 5.47120 5.47628 5.49555 Alpha virt. eigenvalues -- 5.51009 5.53711 5.56122 5.58172 5.60189 Alpha virt. eigenvalues -- 5.61536 5.63039 5.67844 5.68958 5.70352 Alpha virt. eigenvalues -- 5.75316 5.76625 5.79140 5.81249 5.86127 Alpha virt. eigenvalues -- 5.87974 5.88960 5.91878 5.92367 5.95868 Alpha virt. eigenvalues -- 5.97107 5.98693 6.02514 6.02839 6.04494 Alpha virt. eigenvalues -- 6.06884 6.08913 6.11354 6.15679 6.17560 Alpha virt. eigenvalues -- 6.18904 6.24729 6.26266 6.29826 6.33599 Alpha virt. eigenvalues -- 6.36383 6.42382 6.45143 6.46983 6.52812 Alpha virt. eigenvalues -- 6.54004 6.56645 6.59301 6.61226 6.63070 Alpha virt. eigenvalues -- 6.64342 6.65479 6.66710 6.68149 6.70594 Alpha virt. eigenvalues -- 6.71370 6.76035 6.76762 6.78681 6.80152 Alpha virt. eigenvalues -- 6.81045 6.88386 6.92920 6.95047 6.95795 Alpha virt. eigenvalues -- 7.01968 7.04644 7.06178 7.09511 7.11397 Alpha virt. eigenvalues -- 7.13403 7.14629 7.15462 7.17716 7.20585 Alpha virt. eigenvalues -- 7.23578 7.24968 7.31033 7.38361 7.42939 Alpha virt. eigenvalues -- 7.45258 7.52596 7.55049 7.59184 7.70878 Alpha virt. eigenvalues -- 7.84462 7.87826 7.92829 8.03691 8.15299 Alpha virt. eigenvalues -- 8.39715 8.52022 8.66593 14.47129 14.98629 Alpha virt. eigenvalues -- 15.69067 16.06837 17.47968 17.90913 18.14669 Alpha virt. eigenvalues -- 18.31006 19.00680 19.79533 Beta occ. eigenvalues -- -19.34848 -19.34357 -19.31168 -19.30741 -10.37157 Beta occ. eigenvalues -- -10.36127 -10.30633 -10.29675 -10.29379 -10.29090 Beta occ. eigenvalues -- -1.27841 -1.24414 -1.02275 -0.95708 -0.90787 Beta occ. eigenvalues -- -0.86778 -0.81376 -0.79278 -0.73244 -0.66967 Beta occ. eigenvalues -- -0.64762 -0.62099 -0.58803 -0.57573 -0.55656 Beta occ. eigenvalues -- -0.54703 -0.53216 -0.51215 -0.50725 -0.49046 Beta occ. eigenvalues -- -0.48784 -0.47525 -0.46660 -0.46156 -0.44920 Beta occ. eigenvalues -- -0.44386 -0.42896 -0.38815 -0.35735 -0.33229 Beta virt. eigenvalues -- -0.08524 0.02494 0.03370 0.03458 0.04258 Beta virt. eigenvalues -- 0.05073 0.05404 0.05721 0.05783 0.06268 Beta virt. eigenvalues -- 0.07752 0.07915 0.08190 0.08456 0.09991 Beta virt. eigenvalues -- 0.10415 0.10997 0.11087 0.11558 0.11982 Beta virt. eigenvalues -- 0.12230 0.12664 0.13415 0.13616 0.13866 Beta virt. eigenvalues -- 0.14048 0.14649 0.14876 0.15086 0.15586 Beta virt. eigenvalues -- 0.15902 0.16273 0.16307 0.17163 0.17395 Beta virt. eigenvalues -- 0.17881 0.18527 0.19390 0.19619 0.19997 Beta virt. eigenvalues -- 0.21062 0.21277 0.22046 0.22464 0.23612 Beta virt. eigenvalues -- 0.23940 0.24205 0.24294 0.24700 0.25156 Beta virt. eigenvalues -- 0.25334 0.25989 0.26416 0.27179 0.27203 Beta virt. eigenvalues -- 0.28026 0.28179 0.28481 0.29286 0.29426 Beta virt. eigenvalues -- 0.30093 0.30577 0.31084 0.31671 0.31985 Beta virt. eigenvalues -- 0.32066 0.32332 0.32964 0.33545 0.33857 Beta virt. eigenvalues -- 0.33954 0.34522 0.35040 0.35723 0.36222 Beta virt. eigenvalues -- 0.36901 0.37105 0.37438 0.37916 0.38305 Beta virt. eigenvalues -- 0.39093 0.39332 0.39900 0.40384 0.40518 Beta virt. eigenvalues -- 0.40904 0.41277 0.41652 0.41986 0.42345 Beta virt. eigenvalues -- 0.43425 0.44013 0.44230 0.44410 0.45215 Beta virt. eigenvalues -- 0.45844 0.45877 0.46215 0.46714 0.47099 Beta virt. eigenvalues -- 0.47362 0.47900 0.48682 0.49203 0.49381 Beta virt. eigenvalues -- 0.49749 0.50315 0.50623 0.51067 0.51908 Beta virt. eigenvalues -- 0.52609 0.52982 0.53918 0.54411 0.54739 Beta virt. eigenvalues -- 0.54889 0.55078 0.55666 0.56273 0.57157 Beta virt. eigenvalues -- 0.57289 0.57639 0.58433 0.59278 0.59316 Beta virt. eigenvalues -- 0.60020 0.60457 0.60736 0.61320 0.61464 Beta virt. eigenvalues -- 0.62129 0.62423 0.63520 0.64081 0.64633 Beta virt. eigenvalues -- 0.65236 0.65287 0.65678 0.66767 0.67208 Beta virt. eigenvalues -- 0.67667 0.68264 0.69140 0.69441 0.69764 Beta virt. eigenvalues -- 0.71005 0.71491 0.73015 0.73333 0.74009 Beta virt. eigenvalues -- 0.74442 0.75496 0.76635 0.77168 0.77426 Beta virt. eigenvalues -- 0.77815 0.78473 0.78749 0.79896 0.80414 Beta virt. eigenvalues -- 0.80670 0.80938 0.81698 0.82438 0.83123 Beta virt. eigenvalues -- 0.84318 0.84391 0.85202 0.86000 0.86409 Beta virt. eigenvalues -- 0.87199 0.87921 0.88065 0.88583 0.89274 Beta virt. eigenvalues -- 0.89448 0.90075 0.90330 0.90815 0.91258 Beta virt. eigenvalues -- 0.92179 0.92377 0.92579 0.93416 0.94209 Beta virt. eigenvalues -- 0.94659 0.95128 0.95638 0.96688 0.97227 Beta virt. eigenvalues -- 0.97846 0.98506 0.98886 0.99832 1.00230 Beta virt. eigenvalues -- 1.01142 1.01379 1.02584 1.02961 1.03668 Beta virt. eigenvalues -- 1.04232 1.04538 1.04826 1.05922 1.06059 Beta virt. eigenvalues -- 1.06729 1.07984 1.08457 1.09198 1.09976 Beta virt. eigenvalues -- 1.10079 1.11191 1.11218 1.11928 1.13005 Beta virt. eigenvalues -- 1.13461 1.14097 1.14648 1.14937 1.16064 Beta virt. eigenvalues -- 1.16405 1.17065 1.17441 1.18261 1.18797 Beta virt. eigenvalues -- 1.19990 1.20704 1.21185 1.21706 1.22042 Beta virt. eigenvalues -- 1.22778 1.23491 1.23935 1.24626 1.25171 Beta virt. eigenvalues -- 1.25651 1.26881 1.27349 1.27650 1.28725 Beta virt. eigenvalues -- 1.30272 1.31106 1.31160 1.32029 1.32907 Beta virt. eigenvalues -- 1.33209 1.33922 1.35110 1.35360 1.35721 Beta virt. eigenvalues -- 1.37440 1.38250 1.38923 1.39396 1.40597 Beta virt. eigenvalues -- 1.40871 1.41518 1.42199 1.42306 1.44156 Beta virt. eigenvalues -- 1.44968 1.45360 1.46256 1.46849 1.47135 Beta virt. eigenvalues -- 1.47777 1.48294 1.49300 1.49482 1.49940 Beta virt. eigenvalues -- 1.50954 1.51442 1.52116 1.53069 1.53876 Beta virt. eigenvalues -- 1.54669 1.54846 1.55516 1.55936 1.56589 Beta virt. eigenvalues -- 1.57946 1.58462 1.59106 1.59551 1.60071 Beta virt. eigenvalues -- 1.60357 1.60813 1.62209 1.62422 1.62847 Beta virt. eigenvalues -- 1.63720 1.64446 1.64885 1.65647 1.66512 Beta virt. eigenvalues -- 1.67133 1.67389 1.68293 1.68969 1.69234 Beta virt. eigenvalues -- 1.70224 1.70620 1.70922 1.71859 1.72061 Beta virt. eigenvalues -- 1.72839 1.74538 1.74904 1.75249 1.75524 Beta virt. eigenvalues -- 1.77013 1.77334 1.77599 1.78399 1.79710 Beta virt. eigenvalues -- 1.80481 1.81640 1.81913 1.82742 1.83972 Beta virt. eigenvalues -- 1.84476 1.85299 1.85413 1.86721 1.87558 Beta virt. eigenvalues -- 1.87977 1.88474 1.88828 1.89175 1.90268 Beta virt. eigenvalues -- 1.91300 1.91933 1.93708 1.94953 1.95764 Beta virt. eigenvalues -- 1.96494 1.97597 1.97889 1.98868 1.99190 Beta virt. eigenvalues -- 2.00473 2.01485 2.02520 2.03383 2.03931 Beta virt. eigenvalues -- 2.04846 2.05679 2.07235 2.07818 2.09304 Beta virt. eigenvalues -- 2.09646 2.10181 2.11428 2.12473 2.13817 Beta virt. eigenvalues -- 2.14159 2.15664 2.15886 2.17591 2.18601 Beta virt. eigenvalues -- 2.18675 2.19863 2.20531 2.21109 2.22848 Beta virt. eigenvalues -- 2.23164 2.24199 2.25073 2.25427 2.26583 Beta virt. eigenvalues -- 2.27461 2.28884 2.30072 2.31266 2.32226 Beta virt. eigenvalues -- 2.32468 2.33678 2.33931 2.35090 2.35534 Beta virt. eigenvalues -- 2.37837 2.38286 2.39405 2.39622 2.40585 Beta virt. eigenvalues -- 2.42398 2.43126 2.43747 2.44975 2.45724 Beta virt. eigenvalues -- 2.47007 2.49390 2.50183 2.51245 2.53187 Beta virt. eigenvalues -- 2.54813 2.55977 2.57618 2.59549 2.60138 Beta virt. eigenvalues -- 2.60952 2.61527 2.64621 2.65873 2.66750 Beta virt. eigenvalues -- 2.68743 2.73382 2.73875 2.75014 2.75942 Beta virt. eigenvalues -- 2.76425 2.79744 2.80900 2.81501 2.85916 Beta virt. eigenvalues -- 2.86812 2.87731 2.89938 2.90978 2.94515 Beta virt. eigenvalues -- 2.95868 2.96910 2.98154 3.00580 3.02766 Beta virt. eigenvalues -- 3.04979 3.05583 3.06697 3.07409 3.08689 Beta virt. eigenvalues -- 3.10421 3.12094 3.14329 3.16651 3.18752 Beta virt. eigenvalues -- 3.20059 3.21020 3.22889 3.24275 3.25304 Beta virt. eigenvalues -- 3.27438 3.28761 3.29326 3.31459 3.32912 Beta virt. eigenvalues -- 3.34526 3.35503 3.37660 3.38222 3.39162 Beta virt. eigenvalues -- 3.41570 3.42120 3.43001 3.43049 3.44599 Beta virt. eigenvalues -- 3.45471 3.46112 3.47121 3.48178 3.48939 Beta virt. eigenvalues -- 3.49669 3.52182 3.52730 3.53504 3.53845 Beta virt. eigenvalues -- 3.55751 3.57667 3.58093 3.58363 3.60999 Beta virt. eigenvalues -- 3.61535 3.62840 3.64356 3.64578 3.65741 Beta virt. eigenvalues -- 3.66566 3.67384 3.67907 3.69688 3.71381 Beta virt. eigenvalues -- 3.72061 3.72623 3.73623 3.75210 3.75824 Beta virt. eigenvalues -- 3.77376 3.77634 3.79731 3.80470 3.80957 Beta virt. eigenvalues -- 3.81326 3.84003 3.84258 3.85286 3.86759 Beta virt. eigenvalues -- 3.87387 3.88402 3.89915 3.91369 3.92299 Beta virt. eigenvalues -- 3.93793 3.94135 3.95115 3.96057 3.98507 Beta virt. eigenvalues -- 4.00143 4.00642 4.01506 4.02906 4.03748 Beta virt. eigenvalues -- 4.04971 4.05254 4.05825 4.06593 4.07829 Beta virt. eigenvalues -- 4.09189 4.09612 4.10897 4.12567 4.13289 Beta virt. eigenvalues -- 4.14621 4.15707 4.16544 4.18214 4.20113 Beta virt. eigenvalues -- 4.20609 4.21776 4.22825 4.23081 4.24911 Beta virt. eigenvalues -- 4.26063 4.27852 4.28087 4.28910 4.30253 Beta virt. eigenvalues -- 4.31572 4.32988 4.34088 4.35654 4.35987 Beta virt. eigenvalues -- 4.38732 4.40198 4.42417 4.43570 4.45601 Beta virt. eigenvalues -- 4.46188 4.47381 4.48433 4.50396 4.51959 Beta virt. eigenvalues -- 4.54355 4.54908 4.55697 4.56475 4.57373 Beta virt. eigenvalues -- 4.59027 4.61103 4.62223 4.64492 4.64805 Beta virt. eigenvalues -- 4.66577 4.67523 4.69215 4.70449 4.71336 Beta virt. eigenvalues -- 4.72928 4.74126 4.74465 4.76268 4.77339 Beta virt. eigenvalues -- 4.78940 4.80474 4.81202 4.82941 4.84208 Beta virt. eigenvalues -- 4.86003 4.87804 4.88634 4.89280 4.91553 Beta virt. eigenvalues -- 4.92998 4.94011 4.94858 4.96497 4.98725 Beta virt. eigenvalues -- 5.00548 5.01697 5.02187 5.03604 5.05484 Beta virt. eigenvalues -- 5.07202 5.07727 5.08561 5.10650 5.12325 Beta virt. eigenvalues -- 5.13455 5.14639 5.16322 5.16548 5.17992 Beta virt. eigenvalues -- 5.19670 5.20170 5.22130 5.24307 5.26455 Beta virt. eigenvalues -- 5.27751 5.28438 5.29122 5.30125 5.31841 Beta virt. eigenvalues -- 5.33448 5.35260 5.36365 5.38977 5.40531 Beta virt. eigenvalues -- 5.42720 5.45966 5.46317 5.47273 5.47686 Beta virt. eigenvalues -- 5.49583 5.51114 5.53733 5.56224 5.58236 Beta virt. eigenvalues -- 5.60264 5.61628 5.63082 5.67904 5.69077 Beta virt. eigenvalues -- 5.70905 5.75673 5.77540 5.79955 5.81393 Beta virt. eigenvalues -- 5.86207 5.88214 5.89254 5.91943 5.92619 Beta virt. eigenvalues -- 5.96135 5.97193 5.98744 6.02581 6.03097 Beta virt. eigenvalues -- 6.04555 6.06960 6.09146 6.11488 6.16093 Beta virt. eigenvalues -- 6.18330 6.19466 6.25668 6.27190 6.30662 Beta virt. eigenvalues -- 6.34303 6.36966 6.43201 6.45884 6.48545 Beta virt. eigenvalues -- 6.52992 6.55375 6.57182 6.60190 6.61755 Beta virt. eigenvalues -- 6.63718 6.64896 6.66358 6.67373 6.68505 Beta virt. eigenvalues -- 6.70994 6.72116 6.76947 6.77710 6.79589 Beta virt. eigenvalues -- 6.80730 6.82324 6.89674 6.94867 6.96530 Beta virt. eigenvalues -- 6.97235 7.03545 7.06820 7.07458 7.11038 Beta virt. eigenvalues -- 7.13341 7.14147 7.16110 7.17087 7.18764 Beta virt. eigenvalues -- 7.21893 7.25065 7.26842 7.32999 7.40220 Beta virt. eigenvalues -- 7.44705 7.47095 7.54245 7.56658 7.60828 Beta virt. eigenvalues -- 7.72882 7.85512 7.88696 7.94240 8.05117 Beta virt. eigenvalues -- 8.16721 8.40369 8.52708 8.68276 14.48334 Beta virt. eigenvalues -- 14.99683 15.69879 16.07646 17.47982 17.90942 Beta virt. eigenvalues -- 18.14674 18.31010 19.00695 19.79538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.081100 0.355510 0.363323 0.567950 -0.830216 -0.152585 2 H 0.355510 0.466433 -0.034209 -0.028483 -0.108043 -0.001840 3 H 0.363323 -0.034209 0.468526 -0.025687 0.014835 -0.130326 4 H 0.567950 -0.028483 -0.025687 0.554256 -0.183520 0.012568 5 C -0.830216 -0.108043 0.014835 -0.183520 8.832899 -1.130854 6 C -0.152585 -0.001840 -0.130326 0.012568 -1.130854 7.799099 7 H 0.043815 0.013877 0.002276 0.004257 -0.097727 -0.023252 8 C -0.073035 -0.023520 0.010293 0.009159 -0.123668 -0.394308 9 H -0.049286 -0.021937 -0.021589 0.005230 -0.117966 -0.142066 10 H 0.021495 0.004622 0.001227 -0.000636 -0.020706 -0.162048 11 C -0.008328 0.010863 -0.001190 -0.002972 -0.068140 0.094654 12 H 0.001746 0.000212 0.000203 0.000158 0.022603 -0.002504 13 H 0.004254 -0.000900 -0.000935 0.000277 -0.034865 0.011849 14 H 0.002271 0.000756 0.002950 -0.001878 0.104904 -0.060750 15 C -0.140841 -0.009622 0.029589 -0.067713 -0.943816 -0.098464 16 H 0.001087 0.000115 0.002454 -0.007120 0.016617 -0.077819 17 H -0.015774 -0.004775 0.001865 0.000144 -0.085760 -0.001430 18 H -0.026117 0.001020 0.002831 -0.016112 -0.195076 0.015340 19 O -0.008462 0.002731 0.003992 0.038246 -0.809489 0.346997 20 O 0.025581 0.002647 -0.005324 -0.003300 -0.196076 0.082607 21 H -0.002005 -0.000710 -0.001819 0.000448 -0.078393 0.008343 22 O 0.059181 0.007022 0.023902 0.004258 0.069171 -0.373050 23 O -0.007741 0.000474 -0.002738 -0.000590 0.153094 -0.190739 7 8 9 10 11 12 1 C 0.043815 -0.073035 -0.049286 0.021495 -0.008328 0.001746 2 H 0.013877 -0.023520 -0.021937 0.004622 0.010863 0.000212 3 H 0.002276 0.010293 -0.021589 0.001227 -0.001190 0.000203 4 H 0.004257 0.009159 0.005230 -0.000636 -0.002972 0.000158 5 C -0.097727 -0.123668 -0.117966 -0.020706 -0.068140 0.022603 6 C -0.023252 -0.394308 -0.142066 -0.162048 0.094654 -0.002504 7 H 0.943669 -0.190808 -0.010025 -0.060875 -0.001178 -0.014936 8 C -0.190808 6.213411 0.551018 0.494800 -0.091120 0.035863 9 H -0.010025 0.551018 0.862852 -0.148566 -0.072369 -0.004237 10 H -0.060875 0.494800 -0.148566 0.830661 -0.119094 0.002315 11 C -0.001178 -0.091120 -0.072369 -0.119094 6.001743 0.364003 12 H -0.014936 0.035863 -0.004237 0.002315 0.364003 0.386790 13 H -0.003402 -0.098293 -0.019466 -0.030770 0.546116 -0.013449 14 H 0.006765 0.043678 -0.013800 0.006623 0.246240 0.011978 15 C -0.083547 0.059839 0.026978 0.001393 0.005060 -0.010068 16 H -0.030473 0.003958 -0.000979 0.000810 0.000218 0.001912 17 H 0.016153 0.008967 0.013880 -0.003944 0.009193 -0.012087 18 H -0.003717 0.000739 -0.000205 0.000437 0.002270 -0.000142 19 O 0.025301 0.017441 0.013029 0.003594 0.001792 -0.000962 20 O -0.007180 -0.010441 -0.001237 -0.001953 0.000590 0.000652 21 H 0.019372 0.013102 0.003089 -0.003651 -0.000531 -0.000122 22 O -0.148720 0.059397 0.034650 0.039855 -0.001253 0.000927 23 O 0.018832 -0.036603 -0.008283 -0.014733 0.003353 -0.000456 13 14 15 16 17 18 1 C 0.004254 0.002271 -0.140841 0.001087 -0.015774 -0.026117 2 H -0.000900 0.000756 -0.009622 0.000115 -0.004775 0.001020 3 H -0.000935 0.002950 0.029589 0.002454 0.001865 0.002831 4 H 0.000277 -0.001878 -0.067713 -0.007120 0.000144 -0.016112 5 C -0.034865 0.104904 -0.943816 0.016617 -0.085760 -0.195076 6 C 0.011849 -0.060750 -0.098464 -0.077819 -0.001430 0.015340 7 H -0.003402 0.006765 -0.083547 -0.030473 0.016153 -0.003717 8 C -0.098293 0.043678 0.059839 0.003958 0.008967 0.000739 9 H -0.019466 -0.013800 0.026978 -0.000979 0.013880 -0.000205 10 H -0.030770 0.006623 0.001393 0.000810 -0.003944 0.000437 11 C 0.546116 0.246240 0.005060 0.000218 0.009193 0.002270 12 H -0.013449 0.011978 -0.010068 0.001912 -0.012087 -0.000142 13 H 0.492837 -0.067966 0.007527 -0.000564 0.003033 0.000247 14 H -0.067966 0.465571 -0.031158 0.000471 -0.008757 -0.002752 15 C 0.007527 -0.031158 7.196184 0.465326 0.311422 0.593896 16 H -0.000564 0.000471 0.465326 0.418652 -0.034515 0.000620 17 H 0.003033 -0.008757 0.311422 -0.034515 0.433401 -0.014890 18 H 0.000247 -0.002752 0.593896 0.000620 -0.014890 0.443196 19 O 0.000552 -0.004021 0.091829 -0.001797 0.003456 0.011506 20 O 0.000610 -0.001072 0.009062 -0.019384 -0.002669 0.001973 21 H 0.000542 -0.000635 0.033122 -0.003742 0.000055 0.003687 22 O -0.002578 0.001939 0.002634 0.005947 0.001719 -0.000921 23 O 0.000829 0.000563 -0.006783 -0.000797 -0.000919 -0.000383 19 20 21 22 23 1 C -0.008462 0.025581 -0.002005 0.059181 -0.007741 2 H 0.002731 0.002647 -0.000710 0.007022 0.000474 3 H 0.003992 -0.005324 -0.001819 0.023902 -0.002738 4 H 0.038246 -0.003300 0.000448 0.004258 -0.000590 5 C -0.809489 -0.196076 -0.078393 0.069171 0.153094 6 C 0.346997 0.082607 0.008343 -0.373050 -0.190739 7 H 0.025301 -0.007180 0.019372 -0.148720 0.018832 8 C 0.017441 -0.010441 0.013102 0.059397 -0.036603 9 H 0.013029 -0.001237 0.003089 0.034650 -0.008283 10 H 0.003594 -0.001953 -0.003651 0.039855 -0.014733 11 C 0.001792 0.000590 -0.000531 -0.001253 0.003353 12 H -0.000962 0.000652 -0.000122 0.000927 -0.000456 13 H 0.000552 0.000610 0.000542 -0.002578 0.000829 14 H -0.004021 -0.001072 -0.000635 0.001939 0.000563 15 C 0.091829 0.009062 0.033122 0.002634 -0.006783 16 H -0.001797 -0.019384 -0.003742 0.005947 -0.000797 17 H 0.003456 -0.002669 0.000055 0.001719 -0.000919 18 H 0.011506 0.001973 0.003687 -0.000921 -0.000383 19 O 8.995983 -0.306806 0.041220 -0.026926 0.023916 20 O -0.306806 9.050343 0.044376 0.054530 -0.237078 21 H 0.041220 0.044376 0.480576 0.015985 0.091976 22 O -0.026926 0.054530 0.015985 8.910815 -0.261649 23 O 0.023916 -0.237078 0.091976 -0.261649 8.940262 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014556 -0.001310 -0.000348 0.003594 -0.070149 0.017273 2 H -0.001310 -0.003566 0.002238 -0.000248 -0.004659 0.001114 3 H -0.000348 0.002238 0.000511 -0.001498 0.004318 -0.002235 4 H 0.003594 -0.000248 -0.001498 0.002735 -0.013294 0.002463 5 C -0.070149 -0.004659 0.004318 -0.013294 0.224576 -0.078099 6 C 0.017273 0.001114 -0.002235 0.002463 -0.078099 0.041672 7 H 0.003663 0.000469 0.000153 0.000148 -0.006254 -0.004828 8 C 0.004070 0.002745 -0.000371 0.000435 -0.007944 0.015668 9 H 0.006561 0.000794 -0.001213 0.000493 -0.012254 0.020035 10 H -0.006130 -0.000860 -0.000087 -0.000165 0.022155 -0.045310 11 C -0.003191 -0.001235 0.000160 -0.000251 0.006199 -0.004779 12 H -0.000287 -0.000135 0.000038 0.000001 0.000687 -0.000521 13 H 0.000972 0.000253 -0.000004 0.000020 -0.004386 0.005876 14 H -0.002445 -0.000770 0.000127 -0.000179 0.007874 -0.005191 15 C 0.021436 0.004346 -0.000445 0.003480 -0.022865 0.028991 16 H 0.003337 0.000588 0.000097 0.000227 -0.014580 0.007582 17 H 0.000378 -0.000560 -0.000156 0.000405 -0.008317 0.001529 18 H 0.002311 0.000859 -0.000148 -0.000051 -0.004687 0.001802 19 O 0.007544 0.000615 -0.002107 0.003067 -0.001749 -0.016665 20 O 0.004008 0.000000 0.000021 0.000192 -0.020274 0.015351 21 H 0.001087 0.000070 0.000276 -0.000005 -0.000569 0.002808 22 O 0.002613 -0.000716 0.001347 0.000531 -0.027954 -0.014737 23 O -0.007223 -0.000398 -0.000486 -0.000481 0.043691 -0.007447 7 8 9 10 11 12 1 C 0.003663 0.004070 0.006561 -0.006130 -0.003191 -0.000287 2 H 0.000469 0.002745 0.000794 -0.000860 -0.001235 -0.000135 3 H 0.000153 -0.000371 -0.001213 -0.000087 0.000160 0.000038 4 H 0.000148 0.000435 0.000493 -0.000165 -0.000251 0.000001 5 C -0.006254 -0.007944 -0.012254 0.022155 0.006199 0.000687 6 C -0.004828 0.015668 0.020035 -0.045310 -0.004779 -0.000521 7 H 0.013418 0.000482 -0.000389 -0.002924 -0.002274 -0.000132 8 C 0.000482 -0.007773 -0.002805 -0.001458 0.001587 -0.000303 9 H -0.000389 -0.002805 -0.002709 -0.011349 0.004598 0.000144 10 H -0.002924 -0.001458 -0.011349 0.036162 0.002513 0.001007 11 C -0.002274 0.001587 0.004598 0.002513 -0.001954 -0.000089 12 H -0.000132 -0.000303 0.000144 0.001007 -0.000089 -0.000101 13 H -0.000086 0.000807 0.003602 -0.005905 -0.001621 -0.000795 14 H -0.000328 -0.000085 -0.001860 0.003940 -0.000151 0.000797 15 C 0.002967 -0.006025 0.000259 -0.003494 0.000158 -0.000297 16 H 0.000539 -0.000384 0.000250 -0.000627 -0.000780 -0.000225 17 H -0.000758 0.000238 0.000067 -0.000757 0.000448 0.000174 18 H 0.000145 -0.000118 -0.000066 0.000090 -0.000056 -0.000025 19 O -0.002491 0.003723 -0.000953 0.001622 0.000297 0.000033 20 O 0.007731 -0.001406 0.001175 -0.001976 -0.001026 -0.000110 21 H -0.000655 -0.003821 -0.000063 -0.000509 -0.000036 -0.000042 22 O 0.000516 -0.001781 -0.005231 0.019583 0.001683 0.000116 23 O -0.004409 0.004678 -0.000360 -0.002059 -0.000082 0.000032 13 14 15 16 17 18 1 C 0.000972 -0.002445 0.021436 0.003337 0.000378 0.002311 2 H 0.000253 -0.000770 0.004346 0.000588 -0.000560 0.000859 3 H -0.000004 0.000127 -0.000445 0.000097 -0.000156 -0.000148 4 H 0.000020 -0.000179 0.003480 0.000227 0.000405 -0.000051 5 C -0.004386 0.007874 -0.022865 -0.014580 -0.008317 -0.004687 6 C 0.005876 -0.005191 0.028991 0.007582 0.001529 0.001802 7 H -0.000086 -0.000328 0.002967 0.000539 -0.000758 0.000145 8 C 0.000807 -0.000085 -0.006025 -0.000384 0.000238 -0.000118 9 H 0.003602 -0.001860 0.000259 0.000250 0.000067 -0.000066 10 H -0.005905 0.003940 -0.003494 -0.000627 -0.000757 0.000090 11 C -0.001621 -0.000151 0.000158 -0.000780 0.000448 -0.000056 12 H -0.000795 0.000797 -0.000297 -0.000225 0.000174 -0.000025 13 H 0.002870 -0.002154 0.001009 0.000143 0.000394 -0.000026 14 H -0.002154 0.002156 -0.001531 -0.000521 -0.000348 -0.000035 15 C 0.001009 -0.001531 -0.035488 -0.000792 0.007495 -0.002331 16 H 0.000143 -0.000521 -0.000792 0.003219 0.000246 0.001086 17 H 0.000394 -0.000348 0.007495 0.000246 -0.000340 -0.000393 18 H -0.000026 -0.000035 -0.002331 0.001086 -0.000393 0.001497 19 O 0.000014 -0.000064 -0.007476 0.002165 0.000326 0.001301 20 O 0.000046 -0.000333 0.006083 -0.002733 0.000984 -0.000054 21 H -0.000008 0.000016 -0.002644 -0.000003 -0.000042 -0.000385 22 O -0.000769 0.000734 0.005980 -0.000163 0.000241 0.000235 23 O 0.000015 0.000080 -0.004737 -0.000991 -0.000418 0.000061 19 20 21 22 23 1 C 0.007544 0.004008 0.001087 0.002613 -0.007223 2 H 0.000615 0.000000 0.000070 -0.000716 -0.000398 3 H -0.002107 0.000021 0.000276 0.001347 -0.000486 4 H 0.003067 0.000192 -0.000005 0.000531 -0.000481 5 C -0.001749 -0.020274 -0.000569 -0.027954 0.043691 6 C -0.016665 0.015351 0.002808 -0.014737 -0.007447 7 H -0.002491 0.007731 -0.000655 0.000516 -0.004409 8 C 0.003723 -0.001406 -0.003821 -0.001781 0.004678 9 H -0.000953 0.001175 -0.000063 -0.005231 -0.000360 10 H 0.001622 -0.001976 -0.000509 0.019583 -0.002059 11 C 0.000297 -0.001026 -0.000036 0.001683 -0.000082 12 H 0.000033 -0.000110 -0.000042 0.000116 0.000032 13 H 0.000014 0.000046 -0.000008 -0.000769 0.000015 14 H -0.000064 -0.000333 0.000016 0.000734 0.000080 15 C -0.007476 0.006083 -0.002644 0.005980 -0.004737 16 H 0.002165 -0.002733 -0.000003 -0.000163 -0.000991 17 H 0.000326 0.000984 -0.000042 0.000241 -0.000418 18 H 0.001301 -0.000054 -0.000385 0.000235 0.000061 19 O 0.286865 -0.082875 -0.008041 -0.034063 0.032630 20 O -0.082875 0.453962 0.032420 0.029946 -0.091511 21 H -0.008041 0.032420 -0.110591 -0.002456 0.021960 22 O -0.034063 0.029946 -0.002456 0.292751 -0.084108 23 O 0.032630 -0.091511 0.021960 -0.084108 0.456823 Mulliken charges and spin densities: 1 2 1 C -1.212923 0.002320 2 H 0.367756 -0.000366 3 H 0.295549 0.000190 4 H 0.141061 0.001618 5 C 1.810191 0.011468 6 C 0.570577 -0.017647 7 H 0.581525 0.004706 8 C -0.479870 0.000161 9 H 0.121283 -0.001272 10 H 0.159144 0.003463 11 C -0.919922 0.000119 12 H 0.229601 -0.000032 13 H 0.204512 0.000268 14 H 0.298079 -0.000271 15 C -1.441847 -0.005923 16 H 0.259003 -0.002321 17 H 0.382231 0.000836 18 H 0.182552 0.001012 19 O -0.463123 0.183720 20 O -0.480450 0.349619 21 H 0.335714 -0.071230 22 O -0.476835 0.184301 23 O -0.463806 0.355261 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.408556 0.003761 5 C 1.810191 0.011468 6 C 1.152102 -0.012941 8 C -0.199443 0.002352 11 C -0.187731 0.000084 15 C -0.618061 -0.006396 19 O -0.463123 0.183720 20 O -0.480450 0.349619 22 O -0.476835 0.184301 23 O -0.128092 0.284031 Electronic spatial extent (au): = 1468.3235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2923 Y= 1.4599 Z= -0.5596 Tot= 4.5682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9408 YY= -63.0364 ZZ= -60.5630 XY= 1.4156 XZ= -0.7770 YZ= 1.4959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0941 YY= -0.1897 ZZ= 2.2837 XY= 1.4156 XZ= -0.7770 YZ= 1.4959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1340 YYY= 5.0549 ZZZ= 1.0035 XYY= -1.5134 XXY= -7.5851 XXZ= 0.0285 XZZ= 5.5193 YZZ= -1.8158 YYZ= -0.5191 XYZ= 1.0695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -955.8212 YYYY= -621.9031 ZZZZ= -291.1642 XXXY= -7.6960 XXXZ= -6.5579 YYYX= 15.6806 YYYZ= 3.0407 ZZZX= -4.3713 ZZZY= 0.8883 XXYY= -268.1399 XXZZ= -209.9384 YYZZ= -154.9031 XXYZ= 3.4782 YYXZ= -2.2310 ZZXY= -1.9126 N-N= 6.302288687205D+02 E-N=-2.517802415478D+03 KE= 5.340576668584D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42486 -0.50843 -0.47528 2 H(1) -0.00026 -1.18058 -0.42126 -0.39380 3 H(1) -0.00002 -0.07062 -0.02520 -0.02356 4 H(1) 0.00014 0.61762 0.22038 0.20602 5 C(13) 0.00220 2.47883 0.88451 0.82685 6 C(13) -0.00113 -1.26951 -0.45299 -0.42346 7 H(1) -0.00012 -0.54199 -0.19340 -0.18079 8 C(13) 0.00015 0.17388 0.06204 0.05800 9 H(1) -0.00001 -0.05877 -0.02097 -0.01960 10 H(1) 0.00037 1.67166 0.59649 0.55761 11 C(13) 0.00035 0.39765 0.14189 0.13264 12 H(1) 0.00002 0.07071 0.02523 0.02359 13 H(1) 0.00000 0.01382 0.00493 0.00461 14 H(1) 0.00003 0.14578 0.05202 0.04863 15 C(13) -0.00197 -2.21227 -0.78939 -0.73793 16 H(1) 0.00012 0.55844 0.19927 0.18628 17 H(1) 0.00003 0.14213 0.05072 0.04741 18 H(1) 0.00040 1.80460 0.64393 0.60195 19 O(17) 0.02709 -16.42129 -5.85952 -5.47755 20 O(17) -0.00669 4.05775 1.44791 1.35352 21 H(1) -0.02489 -111.26100 -39.70069 -37.11267 22 O(17) 0.02719 -16.48112 -5.88087 -5.49751 23 O(17) -0.00396 2.40281 0.85738 0.80149 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002525 -0.000147 -0.002378 2 Atom 0.001964 -0.000344 -0.001620 3 Atom -0.000096 -0.001300 0.001396 4 Atom -0.000245 0.001071 -0.000826 5 Atom 0.003715 0.006043 -0.009759 6 Atom 0.008122 -0.003359 -0.004763 7 Atom 0.003163 -0.003564 0.000401 8 Atom 0.007794 -0.003065 -0.004729 9 Atom 0.004697 -0.002439 -0.002258 10 Atom 0.006195 -0.002407 -0.003788 11 Atom 0.002958 -0.001303 -0.001655 12 Atom 0.001777 -0.001129 -0.000648 13 Atom 0.001728 -0.000798 -0.000930 14 Atom 0.001951 -0.000693 -0.001258 15 Atom 0.001201 -0.002180 0.000980 16 Atom 0.001236 -0.002007 0.000771 17 Atom 0.002150 -0.000686 -0.001464 18 Atom -0.000298 0.003033 -0.002736 19 Atom -0.460831 0.738805 -0.277974 20 Atom -0.776753 1.162844 -0.386091 21 Atom -0.072742 0.148200 -0.075459 22 Atom -0.075589 0.513896 -0.438306 23 Atom -0.251140 1.018486 -0.767347 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002739 -0.003752 0.002746 2 Atom -0.002043 -0.001671 0.000790 3 Atom -0.001403 -0.004916 0.002584 4 Atom -0.003228 -0.003090 0.002995 5 Atom -0.002380 0.003350 0.002237 6 Atom -0.002152 0.005195 -0.001261 7 Atom -0.000918 0.008730 -0.003383 8 Atom -0.002756 -0.000441 0.000724 9 Atom -0.000826 -0.002600 0.000360 10 Atom 0.002518 0.000984 0.000233 11 Atom -0.000986 0.000895 -0.000296 12 Atom -0.000300 0.001382 -0.000232 13 Atom -0.000049 0.000253 -0.000038 14 Atom -0.000889 0.000321 -0.000135 15 Atom -0.004422 0.004341 -0.001247 16 Atom -0.003697 0.005167 -0.003701 17 Atom -0.002205 0.001439 -0.000974 18 Atom -0.004040 0.001316 -0.002217 19 Atom 0.123429 -0.039362 -0.555119 20 Atom 0.215177 -0.089512 -0.907130 21 Atom 0.064146 -0.022970 -0.046426 22 Atom 0.656708 0.208227 0.273669 23 Atom 1.025320 0.173643 0.300150 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -0.644 -0.230 -0.215 0.3310 -0.3275 0.8850 1 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 0.5806 0.8100 0.0826 Bcc 0.0066 0.889 0.317 0.297 0.7439 -0.4865 -0.4583 Baa -0.0023 -1.216 -0.434 -0.406 0.3726 0.0148 0.9279 2 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.4301 0.8833 -0.1868 Bcc 0.0038 2.019 0.721 0.674 0.8223 -0.4687 -0.3227 Baa -0.0045 -2.393 -0.854 -0.798 0.6847 -0.2530 0.6835 3 H(1) Bbb -0.0022 -1.163 -0.415 -0.388 0.4164 0.9055 -0.0820 Bcc 0.0067 3.556 1.269 1.186 -0.5982 0.3407 0.7253 Baa -0.0036 -1.942 -0.693 -0.648 0.6592 -0.0262 0.7515 4 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.4984 0.7636 -0.4106 Bcc 0.0063 3.354 1.197 1.119 -0.5631 0.6452 0.5164 Baa -0.0110 -1.474 -0.526 -0.492 -0.2438 -0.1598 0.9566 5 C(13) Bbb 0.0035 0.464 0.165 0.155 0.8162 0.4989 0.2914 Bcc 0.0075 1.010 0.361 0.337 -0.5238 0.8518 0.0087 Baa -0.0067 -0.895 -0.319 -0.299 -0.3066 0.1580 0.9386 6 C(13) Bbb -0.0037 -0.499 -0.178 -0.166 0.2172 0.9717 -0.0926 Bcc 0.0104 1.394 0.498 0.465 0.9267 -0.1755 0.3323 Baa -0.0080 -4.284 -1.529 -1.429 -0.5294 0.4405 0.7250 7 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.4291 0.8763 -0.2190 Bcc 0.0112 5.974 2.132 1.993 0.7318 -0.1952 0.6530 Baa -0.0050 -0.675 -0.241 -0.225 -0.0580 -0.4155 0.9077 8 C(13) Bbb -0.0034 -0.463 -0.165 -0.154 0.2318 0.8788 0.4171 Bcc 0.0085 1.138 0.406 0.380 0.9710 -0.2346 -0.0453 Baa -0.0031 -1.672 -0.597 -0.558 0.2997 -0.1327 0.9448 9 H(1) Bbb -0.0025 -1.348 -0.481 -0.450 0.1457 0.9850 0.0921 Bcc 0.0057 3.020 1.078 1.007 0.9428 -0.1101 -0.3146 Baa -0.0039 -2.073 -0.740 -0.691 -0.1009 0.0152 0.9948 10 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 -0.2575 0.9654 -0.0408 Bcc 0.0070 3.721 1.328 1.241 0.9610 0.2603 0.0935 Baa -0.0019 -0.249 -0.089 -0.083 -0.1138 0.3030 0.9462 11 C(13) Bbb -0.0015 -0.200 -0.072 -0.067 0.2591 0.9285 -0.2661 Bcc 0.0034 0.450 0.160 0.150 0.9591 -0.2149 0.1841 Baa -0.0013 -0.706 -0.252 -0.235 -0.3165 0.4846 0.8154 12 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 0.2838 0.8687 -0.4061 Bcc 0.0024 1.302 0.465 0.434 0.9051 -0.1029 0.4125 Baa -0.0010 -0.513 -0.183 -0.171 -0.0879 0.2034 0.9751 13 H(1) Bbb -0.0008 -0.422 -0.151 -0.141 0.0391 0.9789 -0.2006 Bcc 0.0018 0.935 0.334 0.312 0.9954 -0.0204 0.0940 Baa -0.0013 -0.692 -0.247 -0.231 -0.0622 0.1302 0.9895 14 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.3011 0.9477 -0.1058 Bcc 0.0023 1.204 0.430 0.402 0.9516 -0.2914 0.0981 Baa -0.0057 -0.759 -0.271 -0.253 0.6405 0.7130 -0.2851 15 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 -0.2920 0.5696 0.7683 Bcc 0.0072 0.973 0.347 0.324 0.7102 -0.4089 0.5731 Baa -0.0046 -2.446 -0.873 -0.816 0.1317 0.8704 0.4745 16 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.7511 0.2248 -0.6208 Bcc 0.0087 4.655 1.661 1.553 0.6469 -0.4381 0.6241 Baa -0.0021 -1.134 -0.405 -0.378 0.0464 0.6074 0.7931 17 H(1) Bbb -0.0018 -0.952 -0.340 -0.318 0.5540 0.6450 -0.5264 Bcc 0.0039 2.087 0.745 0.696 0.8312 -0.4638 0.3066 Baa -0.0035 -1.864 -0.665 -0.622 0.0752 0.3621 0.9291 18 H(1) Bbb -0.0030 -1.582 -0.565 -0.528 0.8432 0.4744 -0.2531 Bcc 0.0065 3.446 1.230 1.149 -0.5324 0.8024 -0.2696 Baa -0.5258 38.047 13.576 12.691 -0.2460 0.4096 0.8785 19 O(17) Bbb -0.4688 33.919 12.103 11.314 0.9653 0.0211 0.2605 Bcc 0.9946 -71.966 -25.679 -24.005 0.0882 0.9120 -0.4006 Baa -0.8111 58.688 20.941 19.576 -0.6028 0.3865 0.6981 20 O(17) Bbb -0.7929 57.370 20.471 19.137 0.7920 0.1830 0.5825 Bcc 1.6039 -116.059 -41.413 -38.713 0.0974 0.9039 -0.4164 Baa -0.0980 -52.298 -18.661 -17.445 0.7825 -0.0877 0.6164 21 H(1) Bbb -0.0777 -41.480 -14.801 -13.836 -0.5647 0.3169 0.7620 Bcc 0.1758 93.778 33.462 31.281 0.2621 0.9444 -0.1985 Baa -0.5368 38.843 13.860 12.957 -0.5835 0.1572 0.7968 22 O(17) Bbb -0.4828 34.937 12.466 11.654 0.6134 -0.5577 0.5592 Bcc 1.0196 -73.780 -26.327 -24.610 0.5322 0.8150 0.2290 Baa -0.8259 59.760 21.324 19.934 0.7703 -0.3404 -0.5392 23 O(17) Bbb -0.8137 58.876 21.008 19.639 0.4177 -0.3697 0.8300 Bcc 1.6395 -118.637 -42.332 -39.573 0.4819 0.8645 0.1426 --------------------------------------------------------------------------------- 1\1\GINC-NODE233\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\#opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\\ Titel\\0,2\C,-0.4660571598,1.4075982273,1.4183127522\H,-1.5393039148,1 .571321719,1.3403080095\H,-0.2698221198,0.7299137423,2.2477942754\H,0. 0100039152,2.363176495,1.6322190408\C,0.0846208989,0.8488482037,0.1190 624369\C,-0.3538297873,-0.6080803204,-0.1562936283\H,-0.1881025327,-0. 8480479246,-1.2070855397\C,-1.7666861543,-1.0046707534,0.2396200908\H, -1.906288267,-0.8434080615,1.3092392958\H,-1.8370775811,-2.0807556348, 0.0772543625\C,-2.866011458,-0.3033097665,-0.5498369009\H,-2.700564431 9,-0.392881959,-1.6244386588\H,-3.8320658987,-0.7516014468,-0.32345696 35\H,-2.9353175195,0.7569826943,-0.3093138153\C,-0.166117466,1.7658056 798,-1.0632181882\H,0.3691182124,1.4056908181,-1.9400451247\H,-1.22832 14647,1.809695195,-1.2976362152\H,0.1794451434,2.7730074943,-0.8334336 26\O,1.5222955993,0.8074260805,0.3977125171\O,2.2344706622,0.284301149 1,-0.6279252718\H,2.0416531172,-0.8855298734,-0.5226877249\O,0.5434889 465,-1.4538878931,0.6050643803\O,1.5525412606,-1.9008668648,-0.1830055 04\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1530746\S2=0.757578\S2- 1=0.\S2A=0.750034\RMSD=6.881e-09\RMSF=3.931e-06\Dipole=-1.6777832,0.60 59999,-0.2191937\Quadrupole=-1.5184423,-0.1653979,1.6838402,1.0791911, -0.5530001,1.1344616\PG=C01 [X(C6H13O4)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 6 days 17 hours 24 minutes 56.1 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 08:50:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-ts50.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.4660571598,1.4075982273,1.4183127522 H,0,-1.5393039148,1.571321719,1.3403080095 H,0,-0.2698221198,0.7299137423,2.2477942754 H,0,0.0100039152,2.363176495,1.6322190408 C,0,0.0846208989,0.8488482037,0.1190624369 C,0,-0.3538297873,-0.6080803204,-0.1562936283 H,0,-0.1881025327,-0.8480479246,-1.2070855397 C,0,-1.7666861543,-1.0046707534,0.2396200908 H,0,-1.906288267,-0.8434080615,1.3092392958 H,0,-1.8370775811,-2.0807556348,0.0772543625 C,0,-2.866011458,-0.3033097665,-0.5498369009 H,0,-2.7005644319,-0.392881959,-1.6244386588 H,0,-3.8320658987,-0.7516014468,-0.3234569635 H,0,-2.9353175195,0.7569826943,-0.3093138153 C,0,-0.166117466,1.7658056798,-1.0632181882 H,0,0.3691182124,1.4056908181,-1.9400451247 H,0,-1.2283214647,1.809695195,-1.2976362152 H,0,0.1794451434,2.7730074943,-0.833433626 O,0,1.5222955993,0.8074260805,0.3977125171 O,0,2.2344706622,0.2843011491,-0.6279252718 H,0,2.0416531172,-0.8855298734,-0.5226877249 O,0,0.5434889465,-1.4538878931,0.6050643803 O,0,1.5525412606,-1.9008668648,-0.183005504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5462 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5171 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.465 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5199 calculate D2E/DX2 analytically ! ! R10 R(6,22) 1.4492 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5244 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0909 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3538 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.1903 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.1771 calculate D2E/DX2 analytically ! ! R23 R(22,23) 1.3561 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0193 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2513 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5966 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5262 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.9518 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4289 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.357 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 112.6221 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.7502 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.5744 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.5892 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.118 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.6244 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 117.5852 calculate D2E/DX2 analytically ! ! A15 A(5,6,22) 106.3079 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.563 calculate D2E/DX2 analytically ! ! A17 A(7,6,22) 106.481 calculate D2E/DX2 analytically ! ! A18 A(8,6,22) 106.644 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 109.6243 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 106.1818 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 114.5453 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.4779 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.3381 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.2899 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 111.2839 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.0449 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 112.2924 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.7916 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8801 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.3596 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.2742 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6981 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0009 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6409 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6511 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5215 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 112.5237 calculate D2E/DX2 analytically ! ! A38 A(19,20,21) 103.1543 calculate D2E/DX2 analytically ! ! A39 A(20,21,23) 160.1523 calculate D2E/DX2 analytically ! ! A40 A(6,22,23) 110.3517 calculate D2E/DX2 analytically ! ! A41 A(21,23,22) 101.1031 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -70.2708 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.9979 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 175.6829 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.8393 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.892 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -63.2071 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 170.5641 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.1672 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 56.5178 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 163.2114 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 37.2404 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,22) -82.0714 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 33.9185 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -92.0526 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,22) 148.6356 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -85.6817 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 148.3473 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,22) 29.0354 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 171.5328 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.2137 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 51.7136 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -58.7957 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 61.4578 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.6149 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.3264 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.58 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.4928 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 177.7325 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 58.7529 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -63.0636 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) -58.7419 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -173.3889 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 65.9027 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) 175.2569 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 60.6099 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) -60.0984 calculate D2E/DX2 analytically ! ! D37 D(22,6,8,9) 60.3922 calculate D2E/DX2 analytically ! ! D38 D(22,6,8,10) -54.2548 calculate D2E/DX2 analytically ! ! D39 D(22,6,8,11) -174.9631 calculate D2E/DX2 analytically ! ! D40 D(5,6,22,23) -96.7273 calculate D2E/DX2 analytically ! ! D41 D(7,6,22,23) 20.1116 calculate D2E/DX2 analytically ! ! D42 D(8,6,22,23) 137.0418 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 51.5622 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) 170.9818 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) -69.4904 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 175.8286 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) -64.7518 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) 54.7759 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -67.4131 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 52.0065 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 171.5343 calculate D2E/DX2 analytically ! ! D52 D(5,19,20,21) -77.0522 calculate D2E/DX2 analytically ! ! D53 D(19,20,21,23) 15.9019 calculate D2E/DX2 analytically ! ! D54 D(20,21,23,22) 0.2521 calculate D2E/DX2 analytically ! ! D55 D(6,22,23,21) 59.6603 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466057 1.407598 1.418313 2 1 0 -1.539304 1.571322 1.340308 3 1 0 -0.269822 0.729914 2.247794 4 1 0 0.010004 2.363176 1.632219 5 6 0 0.084621 0.848848 0.119062 6 6 0 -0.353830 -0.608080 -0.156294 7 1 0 -0.188103 -0.848048 -1.207086 8 6 0 -1.766686 -1.004671 0.239620 9 1 0 -1.906288 -0.843408 1.309239 10 1 0 -1.837078 -2.080756 0.077254 11 6 0 -2.866011 -0.303310 -0.549837 12 1 0 -2.700564 -0.392882 -1.624439 13 1 0 -3.832066 -0.751601 -0.323457 14 1 0 -2.935318 0.756983 -0.309314 15 6 0 -0.166117 1.765806 -1.063218 16 1 0 0.369118 1.405691 -1.940045 17 1 0 -1.228321 1.809695 -1.297636 18 1 0 0.179445 2.773007 -0.833434 19 8 0 1.522296 0.807426 0.397713 20 8 0 2.234471 0.284301 -0.627925 21 1 0 2.041653 -0.885530 -0.522688 22 8 0 0.543489 -1.453888 0.605064 23 8 0 1.552541 -1.900867 -0.183006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088462 0.000000 3 H 1.088946 1.772874 0.000000 4 H 1.088816 1.764256 1.767705 0.000000 5 C 1.517728 2.156511 2.161313 2.142055 0.000000 6 C 2.560262 2.897405 2.752621 3.487050 1.546189 7 H 3.472451 3.764081 3.799057 4.291021 2.170830 8 C 2.983286 2.810508 3.046662 4.054424 2.622481 9 H 2.674545 2.442655 2.456471 3.749490 2.871232 10 H 3.980797 3.875776 3.881674 5.057485 3.503891 11 C 3.544094 2.974398 3.954047 4.488093 3.237457 12 H 4.182474 3.741169 4.707798 5.054588 3.512684 13 H 4.361871 3.663447 4.636356 5.318647 4.254139 14 H 3.083057 2.309384 3.693833 3.876123 3.051553 15 C 2.525128 2.774960 3.470826 2.766451 1.517059 16 H 3.460649 3.798714 4.289862 3.715752 2.151961 17 H 2.849405 2.666886 3.828149 3.228598 2.157332 18 H 2.711342 3.020480 3.724250 2.505218 2.149100 19 O 2.314169 3.293238 2.576916 2.496276 1.465015 20 O 3.569557 4.446542 3.839247 3.791863 2.344900 21 H 3.913378 4.725476 3.953245 4.396057 2.692561 22 O 3.141442 3.745731 2.851145 3.988688 2.397780 23 O 4.193435 4.892452 4.018806 4.884314 3.131608 6 7 8 9 10 6 C 0.000000 7 H 1.090511 0.000000 8 C 1.519932 2.146955 0.000000 9 H 2.147858 3.046978 1.090679 0.000000 10 H 2.103174 2.426565 1.090539 1.747457 0.000000 11 C 2.561019 2.810678 1.524357 2.160773 2.147385 12 H 2.776495 2.587243 2.172816 3.072510 2.547604 13 H 3.485207 3.750809 2.155665 2.526410 2.430473 14 H 2.924191 3.305950 2.184136 2.497972 3.067299 15 C 2.548153 2.617902 3.454670 3.932524 4.346127 16 H 2.785623 2.434556 3.888759 4.560019 4.592614 17 H 2.813012 2.855495 3.251715 3.780793 4.170913 18 H 3.489220 3.658791 4.382890 4.692525 5.334298 19 O 2.414628 2.870790 3.758469 3.912968 4.441810 20 O 2.778143 2.736147 4.292242 4.708526 4.761121 21 H 2.439172 2.332727 3.885712 4.352467 4.102810 22 O 1.449220 2.046010 2.381650 2.621060 2.517666 23 O 2.303532 2.277500 3.463965 3.912610 3.404352 11 12 13 14 15 11 C 0.000000 12 H 1.090947 0.000000 13 H 1.088795 1.761116 0.000000 14 H 1.089438 1.762626 1.755045 0.000000 15 C 3.440091 3.376140 4.508188 3.042132 0.000000 16 H 3.914004 3.571753 4.991715 3.741578 1.088570 17 H 2.775972 2.669390 3.780046 2.235804 1.088648 18 H 4.338083 4.352356 5.364249 3.747106 1.089344 19 O 4.624805 4.833465 5.623152 4.513618 2.429722 20 O 5.134813 5.079979 6.161872 5.201120 2.854323 21 H 4.942154 4.893382 5.878623 5.245342 3.492278 22 O 3.779196 4.076800 4.527785 4.222100 3.695015 23 O 4.712787 4.737157 5.507679 5.217374 4.144038 16 17 18 19 20 16 H 0.000000 17 H 1.768537 0.000000 18 H 1.769214 1.767841 0.000000 19 O 2.674481 3.382993 2.680015 0.000000 20 O 2.541400 3.842690 3.234041 1.353804 0.000000 21 H 3.171115 4.307844 4.116950 1.995738 1.190277 22 O 3.832124 4.172596 4.479782 2.472771 2.720475 23 O 3.926958 4.769053 4.914626 2.770018 2.331939 21 22 23 21 H 0.000000 22 O 1.959426 0.000000 23 O 1.177083 1.356109 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495803 1.385052 1.426200 2 1 0 -1.571823 1.528108 1.345794 3 1 0 -0.288899 0.704783 2.250960 4 1 0 -0.039491 2.348131 1.649309 5 6 0 0.070119 0.847712 0.124472 6 6 0 -0.338446 -0.615368 -0.163926 7 1 0 -0.164536 -0.843606 -1.216008 8 6 0 -1.744456 -1.043009 0.223960 9 1 0 -1.890747 -0.893091 1.294335 10 1 0 -1.792960 -2.118945 0.052834 11 6 0 -2.854869 -0.357272 -0.563704 12 1 0 -2.684142 -0.434964 -1.638404 13 1 0 -3.812583 -0.826400 -0.344215 14 1 0 -2.945977 0.699485 -0.315031 15 6 0 -0.194860 1.768938 -1.051367 16 1 0 0.350294 1.426508 -1.929168 17 1 0 -1.256949 1.793655 -1.289092 18 1 0 0.129904 2.780918 -0.812422 19 8 0 1.507408 0.832543 0.407741 20 8 0 2.233188 0.331833 -0.619546 21 1 0 2.063260 -0.842390 -0.524243 22 8 0 0.572958 -1.449294 0.593799 23 8 0 1.593263 -1.869895 -0.194302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6852382 1.1869936 0.8926788 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 630.2458385497 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 630.2288687205 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-ts50.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 = 0.7576 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.153074567 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13362417D+03 **** Warning!!: The largest beta MO coefficient is 0.13090338D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.15D+02 6.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.95D+01 5.70D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D+00 2.22D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.12D-02 2.01D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.95D-04 2.55D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 6.13D-06 1.83D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 7.80D-08 1.83D-05. 51 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 8.07D-10 1.68D-06. 7 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 7.76D-12 1.92D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 8.50D-14 1.83D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.97D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 546 with 72 vectors. Isotropic polarizability for W= 0.000000 104.18 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35402 -19.34896 -19.32063 -19.31623 -10.37157 Alpha occ. eigenvalues -- -10.36115 -10.30635 -10.29676 -10.29378 -10.29090 Alpha occ. eigenvalues -- -1.29407 -1.26062 -1.03720 -0.97573 -0.91352 Alpha occ. eigenvalues -- -0.87241 -0.81422 -0.79672 -0.73541 -0.67674 Alpha occ. eigenvalues -- -0.65867 -0.62993 -0.60166 -0.58352 -0.56286 Alpha occ. eigenvalues -- -0.55257 -0.53908 -0.52991 -0.51503 -0.50168 Alpha occ. eigenvalues -- -0.48966 -0.48402 -0.47881 -0.47035 -0.45423 Alpha occ. eigenvalues -- -0.45130 -0.43121 -0.39725 -0.38102 -0.36563 Alpha occ. eigenvalues -- -0.34809 Alpha virt. eigenvalues -- 0.02493 0.03370 0.03453 0.04254 0.05072 Alpha virt. eigenvalues -- 0.05408 0.05703 0.05775 0.06291 0.07753 Alpha virt. eigenvalues -- 0.07917 0.08195 0.08445 0.09962 0.10251 Alpha virt. eigenvalues -- 0.10951 0.11057 0.11539 0.11916 0.12095 Alpha virt. eigenvalues -- 0.12643 0.13241 0.13533 0.13844 0.13959 Alpha virt. eigenvalues -- 0.14570 0.14824 0.15031 0.15496 0.15751 Alpha virt. eigenvalues -- 0.16251 0.16279 0.17073 0.17232 0.17786 Alpha virt. eigenvalues -- 0.18466 0.19285 0.19436 0.19995 0.21020 Alpha virt. eigenvalues -- 0.21254 0.21849 0.22330 0.23585 0.23833 Alpha virt. eigenvalues -- 0.24098 0.24260 0.24681 0.25146 0.25267 Alpha virt. eigenvalues -- 0.25967 0.26366 0.27058 0.27122 0.27984 Alpha virt. eigenvalues -- 0.28132 0.28397 0.29256 0.29354 0.30020 Alpha virt. eigenvalues -- 0.30529 0.31057 0.31599 0.31992 0.32033 Alpha virt. eigenvalues -- 0.32255 0.32900 0.33478 0.33817 0.33881 Alpha virt. eigenvalues -- 0.34447 0.35020 0.35679 0.36192 0.36863 Alpha virt. eigenvalues -- 0.37092 0.37359 0.37890 0.38192 0.39027 Alpha virt. eigenvalues -- 0.39261 0.39764 0.40342 0.40423 0.40771 Alpha virt. eigenvalues -- 0.41242 0.41611 0.41886 0.42093 0.43398 Alpha virt. eigenvalues -- 0.43793 0.44114 0.44370 0.45201 0.45800 Alpha virt. eigenvalues -- 0.45849 0.46172 0.46668 0.47070 0.47344 Alpha virt. eigenvalues -- 0.47890 0.48658 0.49132 0.49230 0.49612 Alpha virt. eigenvalues -- 0.50295 0.50594 0.50962 0.51752 0.52551 Alpha virt. eigenvalues -- 0.52947 0.53870 0.54358 0.54710 0.54839 Alpha virt. eigenvalues -- 0.55044 0.55639 0.56232 0.57137 0.57187 Alpha virt. eigenvalues -- 0.57615 0.58427 0.59242 0.59290 0.59976 Alpha virt. eigenvalues -- 0.60363 0.60718 0.61267 0.61411 0.62045 Alpha virt. eigenvalues -- 0.62370 0.63396 0.64036 0.64583 0.65129 Alpha virt. eigenvalues -- 0.65261 0.65635 0.66718 0.67173 0.67552 Alpha virt. eigenvalues -- 0.68238 0.69044 0.69366 0.69701 0.70982 Alpha virt. eigenvalues -- 0.71419 0.72945 0.73272 0.73979 0.74408 Alpha virt. eigenvalues -- 0.75405 0.76589 0.77132 0.77382 0.77774 Alpha virt. eigenvalues -- 0.78434 0.78708 0.79826 0.80400 0.80639 Alpha virt. eigenvalues -- 0.80850 0.81657 0.82410 0.83050 0.84287 Alpha virt. eigenvalues -- 0.84351 0.85152 0.85951 0.86371 0.87176 Alpha virt. eigenvalues -- 0.87880 0.88010 0.88538 0.89243 0.89420 Alpha virt. eigenvalues -- 0.90020 0.90296 0.90787 0.91187 0.92094 Alpha virt. eigenvalues -- 0.92361 0.92550 0.93381 0.94105 0.94588 Alpha virt. eigenvalues -- 0.95026 0.95567 0.96527 0.97095 0.97750 Alpha virt. eigenvalues -- 0.98427 0.98817 0.99659 1.00167 1.01027 Alpha virt. eigenvalues -- 1.01292 1.02471 1.02917 1.03634 1.04151 Alpha virt. eigenvalues -- 1.04472 1.04771 1.05870 1.06017 1.06641 Alpha virt. eigenvalues -- 1.07937 1.08417 1.09115 1.09928 1.10027 Alpha virt. eigenvalues -- 1.11129 1.11164 1.11865 1.12961 1.13409 Alpha virt. eigenvalues -- 1.14047 1.14601 1.14874 1.16017 1.16359 Alpha virt. eigenvalues -- 1.16983 1.17353 1.18212 1.18758 1.19938 Alpha virt. eigenvalues -- 1.20639 1.21135 1.21668 1.21972 1.22731 Alpha virt. eigenvalues -- 1.23437 1.23876 1.24572 1.25106 1.25570 Alpha virt. eigenvalues -- 1.26798 1.27248 1.27561 1.28686 1.30219 Alpha virt. eigenvalues -- 1.31045 1.31109 1.31980 1.32870 1.33146 Alpha virt. eigenvalues -- 1.33867 1.35073 1.35286 1.35687 1.37361 Alpha virt. eigenvalues -- 1.38198 1.38849 1.39268 1.40487 1.40765 Alpha virt. eigenvalues -- 1.41462 1.42113 1.42252 1.44124 1.44772 Alpha virt. eigenvalues -- 1.45264 1.46214 1.46799 1.47065 1.47666 Alpha virt. eigenvalues -- 1.48254 1.49214 1.49432 1.49884 1.50870 Alpha virt. eigenvalues -- 1.51336 1.52051 1.53000 1.53832 1.54630 Alpha virt. eigenvalues -- 1.54786 1.55439 1.55877 1.56547 1.57904 Alpha virt. eigenvalues -- 1.58364 1.58990 1.59487 1.59977 1.60327 Alpha virt. eigenvalues -- 1.60751 1.62102 1.62393 1.62775 1.63663 Alpha virt. eigenvalues -- 1.64396 1.64828 1.65568 1.66431 1.67055 Alpha virt. eigenvalues -- 1.67341 1.68232 1.68837 1.69158 1.70166 Alpha virt. eigenvalues -- 1.70560 1.70753 1.71804 1.72000 1.72786 Alpha virt. eigenvalues -- 1.74391 1.74855 1.75197 1.75409 1.76956 Alpha virt. eigenvalues -- 1.77147 1.77550 1.78190 1.79653 1.80412 Alpha virt. eigenvalues -- 1.81523 1.81815 1.82543 1.83783 1.84370 Alpha virt. eigenvalues -- 1.85170 1.85338 1.86606 1.87423 1.87811 Alpha virt. eigenvalues -- 1.88403 1.88657 1.89118 1.90179 1.91226 Alpha virt. eigenvalues -- 1.91856 1.93631 1.94805 1.95634 1.96377 Alpha virt. eigenvalues -- 1.97442 1.97807 1.98821 1.99158 2.00350 Alpha virt. eigenvalues -- 2.01384 2.02409 2.03328 2.03789 2.04761 Alpha virt. eigenvalues -- 2.05600 2.07144 2.07729 2.09075 2.09532 Alpha virt. eigenvalues -- 2.10100 2.11324 2.12273 2.13744 2.14080 Alpha virt. eigenvalues -- 2.15480 2.15829 2.17476 2.18524 2.18611 Alpha virt. eigenvalues -- 2.19640 2.20397 2.20889 2.22739 2.23005 Alpha virt. eigenvalues -- 2.24080 2.24933 2.25108 2.26400 2.27194 Alpha virt. eigenvalues -- 2.28746 2.29775 2.30971 2.32061 2.32293 Alpha virt. eigenvalues -- 2.33455 2.33763 2.34865 2.35382 2.37551 Alpha virt. eigenvalues -- 2.38154 2.39212 2.39399 2.40336 2.42198 Alpha virt. eigenvalues -- 2.42887 2.43560 2.44738 2.45452 2.46618 Alpha virt. eigenvalues -- 2.49130 2.49861 2.50915 2.53002 2.54634 Alpha virt. eigenvalues -- 2.55775 2.57342 2.59334 2.59934 2.60753 Alpha virt. eigenvalues -- 2.61194 2.64266 2.65427 2.66297 2.68381 Alpha virt. eigenvalues -- 2.73013 2.73587 2.74702 2.75615 2.76066 Alpha virt. eigenvalues -- 2.79404 2.80535 2.81066 2.85494 2.86461 Alpha virt. eigenvalues -- 2.87335 2.89563 2.90615 2.94211 2.95593 Alpha virt. eigenvalues -- 2.96560 2.97780 3.00217 3.02572 3.04706 Alpha virt. eigenvalues -- 3.05340 3.06408 3.07118 3.08420 3.10227 Alpha virt. eigenvalues -- 3.11797 3.14028 3.16116 3.18586 3.19862 Alpha virt. eigenvalues -- 3.20703 3.22390 3.24186 3.25124 3.27309 Alpha virt. eigenvalues -- 3.28519 3.29111 3.31107 3.32714 3.34360 Alpha virt. eigenvalues -- 3.35188 3.37568 3.38088 3.39040 3.41217 Alpha virt. eigenvalues -- 3.42002 3.42794 3.42955 3.44425 3.45339 Alpha virt. eigenvalues -- 3.45919 3.46986 3.48017 3.48873 3.49599 Alpha virt. eigenvalues -- 3.52126 3.52598 3.53433 3.53748 3.55658 Alpha virt. eigenvalues -- 3.57629 3.57938 3.58285 3.60928 3.61460 Alpha virt. eigenvalues -- 3.62731 3.64306 3.64523 3.65666 3.66503 Alpha virt. eigenvalues -- 3.67296 3.67831 3.69645 3.71346 3.72001 Alpha virt. eigenvalues -- 3.72557 3.73571 3.75180 3.75773 3.77296 Alpha virt. eigenvalues -- 3.77569 3.79680 3.80419 3.80897 3.81281 Alpha virt. eigenvalues -- 3.83940 3.84229 3.85197 3.86710 3.87370 Alpha virt. eigenvalues -- 3.88375 3.89864 3.91332 3.92236 3.93790 Alpha virt. eigenvalues -- 3.94110 3.95078 3.95999 3.98463 4.00139 Alpha virt. eigenvalues -- 4.00591 4.01462 4.02877 4.03681 4.04935 Alpha virt. eigenvalues -- 4.05249 4.05857 4.06566 4.07804 4.09177 Alpha virt. eigenvalues -- 4.09553 4.10852 4.12522 4.13222 4.14571 Alpha virt. eigenvalues -- 4.15682 4.16480 4.18176 4.20066 4.20523 Alpha virt. eigenvalues -- 4.21746 4.22817 4.22979 4.24844 4.25844 Alpha virt. eigenvalues -- 4.27817 4.28040 4.28666 4.30200 4.31486 Alpha virt. eigenvalues -- 4.32930 4.33958 4.35556 4.36013 4.38528 Alpha virt. eigenvalues -- 4.40079 4.42179 4.43396 4.45527 4.46152 Alpha virt. eigenvalues -- 4.47273 4.48272 4.50249 4.51866 4.54200 Alpha virt. eigenvalues -- 4.54807 4.55537 4.56416 4.57107 4.58925 Alpha virt. eigenvalues -- 4.61002 4.62042 4.64295 4.64670 4.66438 Alpha virt. eigenvalues -- 4.67485 4.68829 4.70252 4.71304 4.72820 Alpha virt. eigenvalues -- 4.73988 4.74094 4.76190 4.77199 4.78840 Alpha virt. eigenvalues -- 4.80386 4.81008 4.82796 4.84123 4.85699 Alpha virt. eigenvalues -- 4.87736 4.88557 4.89137 4.91500 4.92859 Alpha virt. eigenvalues -- 4.93800 4.94767 4.96384 4.98600 5.00408 Alpha virt. eigenvalues -- 5.01520 5.02025 5.03565 5.05407 5.07152 Alpha virt. eigenvalues -- 5.07704 5.08405 5.10491 5.12246 5.13341 Alpha virt. eigenvalues -- 5.14549 5.16129 5.16430 5.17887 5.19595 Alpha virt. eigenvalues -- 5.20039 5.22072 5.24128 5.26354 5.27707 Alpha virt. eigenvalues -- 5.28280 5.29063 5.30005 5.31794 5.33391 Alpha virt. eigenvalues -- 5.35199 5.36251 5.38825 5.40507 5.42690 Alpha virt. eigenvalues -- 5.45946 5.46218 5.47120 5.47628 5.49555 Alpha virt. eigenvalues -- 5.51009 5.53711 5.56122 5.58172 5.60189 Alpha virt. eigenvalues -- 5.61536 5.63039 5.67844 5.68958 5.70352 Alpha virt. eigenvalues -- 5.75316 5.76625 5.79140 5.81249 5.86127 Alpha virt. eigenvalues -- 5.87974 5.88960 5.91878 5.92367 5.95868 Alpha virt. eigenvalues -- 5.97107 5.98693 6.02514 6.02839 6.04494 Alpha virt. eigenvalues -- 6.06884 6.08913 6.11354 6.15679 6.17560 Alpha virt. eigenvalues -- 6.18904 6.24729 6.26266 6.29826 6.33599 Alpha virt. eigenvalues -- 6.36383 6.42382 6.45143 6.46983 6.52812 Alpha virt. eigenvalues -- 6.54004 6.56645 6.59301 6.61226 6.63070 Alpha virt. eigenvalues -- 6.64342 6.65479 6.66710 6.68149 6.70594 Alpha virt. eigenvalues -- 6.71370 6.76035 6.76762 6.78681 6.80152 Alpha virt. eigenvalues -- 6.81045 6.88386 6.92920 6.95047 6.95795 Alpha virt. eigenvalues -- 7.01968 7.04644 7.06178 7.09511 7.11397 Alpha virt. eigenvalues -- 7.13403 7.14629 7.15462 7.17716 7.20585 Alpha virt. eigenvalues -- 7.23578 7.24968 7.31033 7.38361 7.42939 Alpha virt. eigenvalues -- 7.45258 7.52596 7.55049 7.59184 7.70878 Alpha virt. eigenvalues -- 7.84462 7.87826 7.92829 8.03691 8.15299 Alpha virt. eigenvalues -- 8.39715 8.52022 8.66593 14.47129 14.98629 Alpha virt. eigenvalues -- 15.69067 16.06837 17.47968 17.90913 18.14669 Alpha virt. eigenvalues -- 18.31006 19.00680 19.79533 Beta occ. eigenvalues -- -19.34848 -19.34357 -19.31168 -19.30741 -10.37157 Beta occ. eigenvalues -- -10.36127 -10.30633 -10.29675 -10.29379 -10.29090 Beta occ. eigenvalues -- -1.27841 -1.24414 -1.02275 -0.95708 -0.90787 Beta occ. eigenvalues -- -0.86778 -0.81376 -0.79278 -0.73244 -0.66967 Beta occ. eigenvalues -- -0.64762 -0.62099 -0.58803 -0.57573 -0.55656 Beta occ. eigenvalues -- -0.54703 -0.53216 -0.51215 -0.50725 -0.49046 Beta occ. eigenvalues -- -0.48784 -0.47525 -0.46660 -0.46156 -0.44920 Beta occ. eigenvalues -- -0.44386 -0.42896 -0.38815 -0.35735 -0.33229 Beta virt. eigenvalues -- -0.08524 0.02494 0.03370 0.03458 0.04258 Beta virt. eigenvalues -- 0.05073 0.05404 0.05721 0.05783 0.06268 Beta virt. eigenvalues -- 0.07752 0.07915 0.08190 0.08456 0.09991 Beta virt. eigenvalues -- 0.10415 0.10997 0.11087 0.11558 0.11982 Beta virt. eigenvalues -- 0.12230 0.12664 0.13415 0.13616 0.13866 Beta virt. eigenvalues -- 0.14048 0.14649 0.14876 0.15086 0.15586 Beta virt. eigenvalues -- 0.15902 0.16273 0.16307 0.17163 0.17395 Beta virt. eigenvalues -- 0.17881 0.18527 0.19390 0.19619 0.19997 Beta virt. eigenvalues -- 0.21062 0.21277 0.22046 0.22464 0.23612 Beta virt. eigenvalues -- 0.23940 0.24205 0.24294 0.24700 0.25156 Beta virt. eigenvalues -- 0.25334 0.25989 0.26416 0.27179 0.27203 Beta virt. eigenvalues -- 0.28026 0.28179 0.28481 0.29286 0.29426 Beta virt. eigenvalues -- 0.30093 0.30577 0.31084 0.31671 0.31985 Beta virt. eigenvalues -- 0.32066 0.32332 0.32964 0.33545 0.33857 Beta virt. eigenvalues -- 0.33954 0.34522 0.35040 0.35723 0.36222 Beta virt. eigenvalues -- 0.36901 0.37105 0.37438 0.37916 0.38305 Beta virt. eigenvalues -- 0.39093 0.39332 0.39900 0.40384 0.40518 Beta virt. eigenvalues -- 0.40904 0.41277 0.41652 0.41986 0.42345 Beta virt. eigenvalues -- 0.43425 0.44013 0.44230 0.44410 0.45215 Beta virt. eigenvalues -- 0.45844 0.45877 0.46215 0.46714 0.47099 Beta virt. eigenvalues -- 0.47362 0.47900 0.48682 0.49203 0.49381 Beta virt. eigenvalues -- 0.49749 0.50315 0.50623 0.51067 0.51908 Beta virt. eigenvalues -- 0.52609 0.52982 0.53918 0.54411 0.54739 Beta virt. eigenvalues -- 0.54889 0.55078 0.55666 0.56273 0.57157 Beta virt. eigenvalues -- 0.57289 0.57639 0.58433 0.59278 0.59316 Beta virt. eigenvalues -- 0.60020 0.60457 0.60736 0.61320 0.61464 Beta virt. eigenvalues -- 0.62129 0.62423 0.63520 0.64081 0.64633 Beta virt. eigenvalues -- 0.65236 0.65287 0.65678 0.66767 0.67208 Beta virt. eigenvalues -- 0.67667 0.68264 0.69140 0.69441 0.69764 Beta virt. eigenvalues -- 0.71005 0.71491 0.73015 0.73333 0.74009 Beta virt. eigenvalues -- 0.74442 0.75496 0.76635 0.77168 0.77426 Beta virt. eigenvalues -- 0.77815 0.78473 0.78749 0.79896 0.80414 Beta virt. eigenvalues -- 0.80670 0.80938 0.81698 0.82438 0.83123 Beta virt. eigenvalues -- 0.84318 0.84391 0.85202 0.86000 0.86409 Beta virt. eigenvalues -- 0.87199 0.87921 0.88065 0.88583 0.89274 Beta virt. eigenvalues -- 0.89448 0.90075 0.90330 0.90815 0.91258 Beta virt. eigenvalues -- 0.92179 0.92377 0.92579 0.93416 0.94209 Beta virt. eigenvalues -- 0.94659 0.95128 0.95638 0.96688 0.97227 Beta virt. eigenvalues -- 0.97846 0.98506 0.98886 0.99832 1.00230 Beta virt. eigenvalues -- 1.01142 1.01379 1.02584 1.02961 1.03668 Beta virt. eigenvalues -- 1.04232 1.04538 1.04826 1.05922 1.06059 Beta virt. eigenvalues -- 1.06729 1.07984 1.08457 1.09198 1.09976 Beta virt. eigenvalues -- 1.10079 1.11191 1.11218 1.11928 1.13005 Beta virt. eigenvalues -- 1.13461 1.14097 1.14648 1.14937 1.16064 Beta virt. eigenvalues -- 1.16405 1.17065 1.17441 1.18261 1.18797 Beta virt. eigenvalues -- 1.19990 1.20704 1.21185 1.21706 1.22042 Beta virt. eigenvalues -- 1.22778 1.23491 1.23935 1.24626 1.25171 Beta virt. eigenvalues -- 1.25651 1.26881 1.27349 1.27650 1.28725 Beta virt. eigenvalues -- 1.30272 1.31106 1.31160 1.32029 1.32907 Beta virt. eigenvalues -- 1.33209 1.33922 1.35110 1.35360 1.35721 Beta virt. eigenvalues -- 1.37440 1.38250 1.38923 1.39396 1.40597 Beta virt. eigenvalues -- 1.40871 1.41518 1.42199 1.42306 1.44156 Beta virt. eigenvalues -- 1.44968 1.45360 1.46256 1.46849 1.47135 Beta virt. eigenvalues -- 1.47777 1.48294 1.49300 1.49482 1.49940 Beta virt. eigenvalues -- 1.50954 1.51442 1.52116 1.53069 1.53876 Beta virt. eigenvalues -- 1.54669 1.54846 1.55516 1.55936 1.56589 Beta virt. eigenvalues -- 1.57946 1.58462 1.59106 1.59551 1.60071 Beta virt. eigenvalues -- 1.60357 1.60813 1.62209 1.62422 1.62847 Beta virt. eigenvalues -- 1.63720 1.64446 1.64885 1.65647 1.66512 Beta virt. eigenvalues -- 1.67133 1.67389 1.68293 1.68969 1.69234 Beta virt. eigenvalues -- 1.70224 1.70620 1.70922 1.71859 1.72061 Beta virt. eigenvalues -- 1.72839 1.74538 1.74904 1.75249 1.75524 Beta virt. eigenvalues -- 1.77013 1.77334 1.77599 1.78399 1.79710 Beta virt. eigenvalues -- 1.80481 1.81640 1.81913 1.82742 1.83972 Beta virt. eigenvalues -- 1.84476 1.85299 1.85413 1.86721 1.87558 Beta virt. eigenvalues -- 1.87977 1.88474 1.88828 1.89175 1.90268 Beta virt. eigenvalues -- 1.91300 1.91933 1.93708 1.94953 1.95764 Beta virt. eigenvalues -- 1.96494 1.97597 1.97889 1.98868 1.99190 Beta virt. eigenvalues -- 2.00473 2.01485 2.02520 2.03383 2.03931 Beta virt. eigenvalues -- 2.04846 2.05679 2.07235 2.07818 2.09304 Beta virt. eigenvalues -- 2.09646 2.10181 2.11428 2.12473 2.13817 Beta virt. eigenvalues -- 2.14159 2.15664 2.15886 2.17591 2.18601 Beta virt. eigenvalues -- 2.18675 2.19863 2.20531 2.21109 2.22848 Beta virt. eigenvalues -- 2.23164 2.24199 2.25073 2.25427 2.26583 Beta virt. eigenvalues -- 2.27461 2.28884 2.30072 2.31266 2.32226 Beta virt. eigenvalues -- 2.32468 2.33678 2.33931 2.35090 2.35534 Beta virt. eigenvalues -- 2.37837 2.38286 2.39405 2.39622 2.40585 Beta virt. eigenvalues -- 2.42398 2.43126 2.43747 2.44975 2.45724 Beta virt. eigenvalues -- 2.47007 2.49390 2.50183 2.51245 2.53187 Beta virt. eigenvalues -- 2.54813 2.55977 2.57618 2.59549 2.60138 Beta virt. eigenvalues -- 2.60952 2.61527 2.64621 2.65873 2.66750 Beta virt. eigenvalues -- 2.68743 2.73382 2.73875 2.75014 2.75942 Beta virt. eigenvalues -- 2.76425 2.79744 2.80900 2.81501 2.85916 Beta virt. eigenvalues -- 2.86812 2.87731 2.89938 2.90978 2.94515 Beta virt. eigenvalues -- 2.95868 2.96910 2.98154 3.00580 3.02766 Beta virt. eigenvalues -- 3.04979 3.05583 3.06697 3.07409 3.08689 Beta virt. eigenvalues -- 3.10421 3.12094 3.14329 3.16651 3.18752 Beta virt. eigenvalues -- 3.20059 3.21020 3.22889 3.24275 3.25304 Beta virt. eigenvalues -- 3.27438 3.28761 3.29326 3.31459 3.32912 Beta virt. eigenvalues -- 3.34526 3.35503 3.37659 3.38222 3.39162 Beta virt. eigenvalues -- 3.41570 3.42120 3.43001 3.43049 3.44599 Beta virt. eigenvalues -- 3.45471 3.46112 3.47121 3.48178 3.48939 Beta virt. eigenvalues -- 3.49669 3.52182 3.52730 3.53504 3.53845 Beta virt. eigenvalues -- 3.55751 3.57667 3.58093 3.58363 3.60999 Beta virt. eigenvalues -- 3.61535 3.62840 3.64356 3.64578 3.65741 Beta virt. eigenvalues -- 3.66566 3.67384 3.67907 3.69688 3.71381 Beta virt. eigenvalues -- 3.72061 3.72623 3.73623 3.75210 3.75824 Beta virt. eigenvalues -- 3.77376 3.77634 3.79731 3.80470 3.80957 Beta virt. eigenvalues -- 3.81326 3.84003 3.84258 3.85286 3.86759 Beta virt. eigenvalues -- 3.87387 3.88402 3.89915 3.91369 3.92299 Beta virt. eigenvalues -- 3.93793 3.94135 3.95115 3.96057 3.98507 Beta virt. eigenvalues -- 4.00143 4.00642 4.01506 4.02906 4.03748 Beta virt. eigenvalues -- 4.04971 4.05254 4.05825 4.06593 4.07829 Beta virt. eigenvalues -- 4.09189 4.09612 4.10897 4.12567 4.13289 Beta virt. eigenvalues -- 4.14621 4.15707 4.16544 4.18214 4.20113 Beta virt. eigenvalues -- 4.20609 4.21776 4.22825 4.23081 4.24911 Beta virt. eigenvalues -- 4.26063 4.27852 4.28087 4.28910 4.30253 Beta virt. eigenvalues -- 4.31572 4.32988 4.34088 4.35654 4.35987 Beta virt. eigenvalues -- 4.38732 4.40198 4.42417 4.43570 4.45601 Beta virt. eigenvalues -- 4.46188 4.47381 4.48433 4.50396 4.51959 Beta virt. eigenvalues -- 4.54355 4.54908 4.55697 4.56475 4.57373 Beta virt. eigenvalues -- 4.59027 4.61103 4.62223 4.64492 4.64805 Beta virt. eigenvalues -- 4.66577 4.67523 4.69215 4.70449 4.71336 Beta virt. eigenvalues -- 4.72928 4.74126 4.74465 4.76268 4.77339 Beta virt. eigenvalues -- 4.78940 4.80474 4.81202 4.82941 4.84208 Beta virt. eigenvalues -- 4.86003 4.87804 4.88634 4.89280 4.91553 Beta virt. eigenvalues -- 4.92998 4.94011 4.94858 4.96497 4.98725 Beta virt. eigenvalues -- 5.00548 5.01697 5.02187 5.03604 5.05484 Beta virt. eigenvalues -- 5.07202 5.07727 5.08561 5.10650 5.12325 Beta virt. eigenvalues -- 5.13455 5.14639 5.16322 5.16548 5.17992 Beta virt. eigenvalues -- 5.19670 5.20170 5.22130 5.24307 5.26455 Beta virt. eigenvalues -- 5.27751 5.28438 5.29122 5.30125 5.31841 Beta virt. eigenvalues -- 5.33448 5.35260 5.36365 5.38977 5.40531 Beta virt. eigenvalues -- 5.42720 5.45966 5.46317 5.47273 5.47686 Beta virt. eigenvalues -- 5.49583 5.51114 5.53733 5.56224 5.58236 Beta virt. eigenvalues -- 5.60264 5.61628 5.63082 5.67904 5.69077 Beta virt. eigenvalues -- 5.70905 5.75673 5.77540 5.79955 5.81393 Beta virt. eigenvalues -- 5.86207 5.88214 5.89254 5.91943 5.92619 Beta virt. eigenvalues -- 5.96135 5.97193 5.98744 6.02581 6.03097 Beta virt. eigenvalues -- 6.04555 6.06960 6.09146 6.11488 6.16093 Beta virt. eigenvalues -- 6.18330 6.19466 6.25668 6.27190 6.30662 Beta virt. eigenvalues -- 6.34303 6.36966 6.43201 6.45884 6.48545 Beta virt. eigenvalues -- 6.52992 6.55375 6.57182 6.60190 6.61755 Beta virt. eigenvalues -- 6.63718 6.64896 6.66358 6.67373 6.68505 Beta virt. eigenvalues -- 6.70994 6.72116 6.76947 6.77710 6.79589 Beta virt. eigenvalues -- 6.80730 6.82324 6.89674 6.94867 6.96530 Beta virt. eigenvalues -- 6.97235 7.03545 7.06820 7.07458 7.11038 Beta virt. eigenvalues -- 7.13341 7.14147 7.16110 7.17087 7.18764 Beta virt. eigenvalues -- 7.21893 7.25065 7.26842 7.32999 7.40220 Beta virt. eigenvalues -- 7.44705 7.47095 7.54245 7.56658 7.60828 Beta virt. eigenvalues -- 7.72882 7.85512 7.88696 7.94240 8.05117 Beta virt. eigenvalues -- 8.16721 8.40369 8.52708 8.68276 14.48334 Beta virt. eigenvalues -- 14.99683 15.69879 16.07646 17.47982 17.90942 Beta virt. eigenvalues -- 18.14674 18.31010 19.00695 19.79538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.081101 0.355510 0.363323 0.567950 -0.830217 -0.152585 2 H 0.355510 0.466433 -0.034209 -0.028483 -0.108043 -0.001840 3 H 0.363323 -0.034209 0.468526 -0.025686 0.014835 -0.130326 4 H 0.567950 -0.028483 -0.025686 0.554256 -0.183520 0.012568 5 C -0.830217 -0.108043 0.014835 -0.183520 8.832898 -1.130853 6 C -0.152585 -0.001840 -0.130326 0.012568 -1.130853 7.799100 7 H 0.043815 0.013877 0.002276 0.004257 -0.097728 -0.023252 8 C -0.073035 -0.023520 0.010293 0.009159 -0.123668 -0.394309 9 H -0.049286 -0.021937 -0.021589 0.005230 -0.117966 -0.142066 10 H 0.021495 0.004622 0.001227 -0.000636 -0.020706 -0.162048 11 C -0.008328 0.010863 -0.001190 -0.002972 -0.068139 0.094654 12 H 0.001746 0.000212 0.000203 0.000158 0.022603 -0.002505 13 H 0.004254 -0.000900 -0.000935 0.000277 -0.034865 0.011850 14 H 0.002271 0.000756 0.002950 -0.001878 0.104904 -0.060750 15 C -0.140841 -0.009622 0.029589 -0.067713 -0.943816 -0.098464 16 H 0.001087 0.000115 0.002454 -0.007120 0.016617 -0.077819 17 H -0.015774 -0.004775 0.001865 0.000144 -0.085760 -0.001430 18 H -0.026117 0.001020 0.002831 -0.016112 -0.195076 0.015340 19 O -0.008462 0.002731 0.003992 0.038246 -0.809489 0.346997 20 O 0.025581 0.002647 -0.005324 -0.003300 -0.196075 0.082607 21 H -0.002005 -0.000710 -0.001819 0.000448 -0.078393 0.008343 22 O 0.059181 0.007022 0.023902 0.004258 0.069171 -0.373050 23 O -0.007741 0.000474 -0.002738 -0.000590 0.153094 -0.190739 7 8 9 10 11 12 1 C 0.043815 -0.073035 -0.049286 0.021495 -0.008328 0.001746 2 H 0.013877 -0.023520 -0.021937 0.004622 0.010863 0.000212 3 H 0.002276 0.010293 -0.021589 0.001227 -0.001190 0.000203 4 H 0.004257 0.009159 0.005230 -0.000636 -0.002972 0.000158 5 C -0.097728 -0.123668 -0.117966 -0.020706 -0.068139 0.022603 6 C -0.023252 -0.394309 -0.142066 -0.162048 0.094654 -0.002505 7 H 0.943669 -0.190808 -0.010025 -0.060875 -0.001178 -0.014936 8 C -0.190808 6.213411 0.551018 0.494800 -0.091120 0.035863 9 H -0.010025 0.551018 0.862852 -0.148566 -0.072369 -0.004237 10 H -0.060875 0.494800 -0.148566 0.830661 -0.119094 0.002315 11 C -0.001178 -0.091120 -0.072369 -0.119094 6.001744 0.364003 12 H -0.014936 0.035863 -0.004237 0.002315 0.364003 0.386790 13 H -0.003402 -0.098293 -0.019466 -0.030770 0.546116 -0.013449 14 H 0.006765 0.043679 -0.013800 0.006623 0.246240 0.011978 15 C -0.083547 0.059839 0.026978 0.001393 0.005060 -0.010068 16 H -0.030473 0.003958 -0.000979 0.000810 0.000218 0.001912 17 H 0.016153 0.008967 0.013880 -0.003944 0.009193 -0.012087 18 H -0.003717 0.000739 -0.000205 0.000437 0.002270 -0.000142 19 O 0.025302 0.017441 0.013029 0.003594 0.001792 -0.000962 20 O -0.007180 -0.010441 -0.001237 -0.001953 0.000590 0.000652 21 H 0.019372 0.013102 0.003089 -0.003651 -0.000531 -0.000122 22 O -0.148720 0.059397 0.034650 0.039855 -0.001253 0.000927 23 O 0.018832 -0.036603 -0.008283 -0.014733 0.003353 -0.000456 13 14 15 16 17 18 1 C 0.004254 0.002271 -0.140841 0.001087 -0.015774 -0.026117 2 H -0.000900 0.000756 -0.009622 0.000115 -0.004775 0.001020 3 H -0.000935 0.002950 0.029589 0.002454 0.001865 0.002831 4 H 0.000277 -0.001878 -0.067713 -0.007120 0.000144 -0.016112 5 C -0.034865 0.104904 -0.943816 0.016617 -0.085760 -0.195076 6 C 0.011850 -0.060750 -0.098464 -0.077819 -0.001430 0.015340 7 H -0.003402 0.006765 -0.083547 -0.030473 0.016153 -0.003717 8 C -0.098293 0.043679 0.059839 0.003958 0.008967 0.000739 9 H -0.019466 -0.013800 0.026978 -0.000979 0.013880 -0.000205 10 H -0.030770 0.006623 0.001393 0.000810 -0.003944 0.000437 11 C 0.546116 0.246240 0.005060 0.000218 0.009193 0.002270 12 H -0.013449 0.011978 -0.010068 0.001912 -0.012087 -0.000142 13 H 0.492837 -0.067966 0.007527 -0.000564 0.003033 0.000247 14 H -0.067966 0.465571 -0.031158 0.000471 -0.008757 -0.002752 15 C 0.007527 -0.031158 7.196184 0.465326 0.311422 0.593896 16 H -0.000564 0.000471 0.465326 0.418652 -0.034515 0.000620 17 H 0.003033 -0.008757 0.311422 -0.034515 0.433401 -0.014890 18 H 0.000247 -0.002752 0.593896 0.000620 -0.014890 0.443196 19 O 0.000552 -0.004021 0.091829 -0.001797 0.003456 0.011506 20 O 0.000610 -0.001072 0.009062 -0.019384 -0.002669 0.001973 21 H 0.000542 -0.000635 0.033122 -0.003742 0.000055 0.003687 22 O -0.002578 0.001939 0.002634 0.005947 0.001719 -0.000921 23 O 0.000829 0.000563 -0.006783 -0.000797 -0.000919 -0.000383 19 20 21 22 23 1 C -0.008462 0.025581 -0.002005 0.059181 -0.007741 2 H 0.002731 0.002647 -0.000710 0.007022 0.000474 3 H 0.003992 -0.005324 -0.001819 0.023902 -0.002738 4 H 0.038246 -0.003300 0.000448 0.004258 -0.000590 5 C -0.809489 -0.196075 -0.078393 0.069171 0.153094 6 C 0.346997 0.082607 0.008343 -0.373050 -0.190739 7 H 0.025302 -0.007180 0.019372 -0.148720 0.018832 8 C 0.017441 -0.010441 0.013102 0.059397 -0.036603 9 H 0.013029 -0.001237 0.003089 0.034650 -0.008283 10 H 0.003594 -0.001953 -0.003651 0.039855 -0.014733 11 C 0.001792 0.000590 -0.000531 -0.001253 0.003353 12 H -0.000962 0.000652 -0.000122 0.000927 -0.000456 13 H 0.000552 0.000610 0.000542 -0.002578 0.000829 14 H -0.004021 -0.001072 -0.000635 0.001939 0.000563 15 C 0.091829 0.009062 0.033122 0.002634 -0.006783 16 H -0.001797 -0.019384 -0.003742 0.005947 -0.000797 17 H 0.003456 -0.002669 0.000055 0.001719 -0.000919 18 H 0.011506 0.001973 0.003687 -0.000921 -0.000383 19 O 8.995983 -0.306806 0.041220 -0.026926 0.023916 20 O -0.306806 9.050343 0.044376 0.054530 -0.237078 21 H 0.041220 0.044376 0.480576 0.015985 0.091976 22 O -0.026926 0.054530 0.015985 8.910815 -0.261649 23 O 0.023916 -0.237078 0.091976 -0.261649 8.940263 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014556 -0.001310 -0.000348 0.003594 -0.070149 0.017273 2 H -0.001310 -0.003566 0.002238 -0.000248 -0.004659 0.001114 3 H -0.000348 0.002238 0.000511 -0.001498 0.004318 -0.002235 4 H 0.003594 -0.000248 -0.001498 0.002735 -0.013294 0.002463 5 C -0.070149 -0.004659 0.004318 -0.013294 0.224576 -0.078099 6 C 0.017273 0.001114 -0.002235 0.002463 -0.078099 0.041672 7 H 0.003663 0.000469 0.000153 0.000148 -0.006254 -0.004828 8 C 0.004070 0.002745 -0.000371 0.000435 -0.007944 0.015668 9 H 0.006561 0.000794 -0.001213 0.000493 -0.012254 0.020035 10 H -0.006130 -0.000860 -0.000087 -0.000165 0.022155 -0.045310 11 C -0.003191 -0.001235 0.000160 -0.000251 0.006199 -0.004778 12 H -0.000287 -0.000135 0.000038 0.000001 0.000687 -0.000521 13 H 0.000972 0.000253 -0.000004 0.000020 -0.004386 0.005876 14 H -0.002445 -0.000770 0.000127 -0.000179 0.007874 -0.005191 15 C 0.021436 0.004346 -0.000445 0.003480 -0.022865 0.028991 16 H 0.003337 0.000588 0.000097 0.000227 -0.014580 0.007582 17 H 0.000378 -0.000560 -0.000156 0.000405 -0.008317 0.001529 18 H 0.002311 0.000859 -0.000148 -0.000051 -0.004687 0.001802 19 O 0.007544 0.000615 -0.002107 0.003067 -0.001749 -0.016665 20 O 0.004008 0.000000 0.000021 0.000192 -0.020274 0.015351 21 H 0.001087 0.000070 0.000276 -0.000005 -0.000569 0.002808 22 O 0.002613 -0.000716 0.001347 0.000531 -0.027954 -0.014737 23 O -0.007223 -0.000398 -0.000486 -0.000481 0.043691 -0.007447 7 8 9 10 11 12 1 C 0.003663 0.004070 0.006561 -0.006130 -0.003191 -0.000287 2 H 0.000469 0.002745 0.000794 -0.000860 -0.001235 -0.000135 3 H 0.000153 -0.000371 -0.001213 -0.000087 0.000160 0.000038 4 H 0.000148 0.000435 0.000493 -0.000165 -0.000251 0.000001 5 C -0.006254 -0.007944 -0.012254 0.022155 0.006199 0.000687 6 C -0.004828 0.015668 0.020035 -0.045310 -0.004778 -0.000521 7 H 0.013418 0.000482 -0.000389 -0.002924 -0.002274 -0.000132 8 C 0.000482 -0.007773 -0.002805 -0.001458 0.001587 -0.000303 9 H -0.000389 -0.002805 -0.002709 -0.011349 0.004598 0.000144 10 H -0.002924 -0.001458 -0.011349 0.036162 0.002513 0.001007 11 C -0.002274 0.001587 0.004598 0.002513 -0.001954 -0.000089 12 H -0.000132 -0.000303 0.000144 0.001007 -0.000089 -0.000101 13 H -0.000086 0.000807 0.003602 -0.005905 -0.001621 -0.000795 14 H -0.000328 -0.000085 -0.001860 0.003940 -0.000151 0.000797 15 C 0.002967 -0.006025 0.000259 -0.003494 0.000158 -0.000297 16 H 0.000539 -0.000384 0.000250 -0.000627 -0.000780 -0.000225 17 H -0.000758 0.000238 0.000067 -0.000757 0.000448 0.000174 18 H 0.000145 -0.000118 -0.000066 0.000090 -0.000056 -0.000025 19 O -0.002491 0.003723 -0.000953 0.001622 0.000297 0.000033 20 O 0.007731 -0.001406 0.001175 -0.001976 -0.001026 -0.000110 21 H -0.000655 -0.003821 -0.000063 -0.000509 -0.000036 -0.000042 22 O 0.000516 -0.001781 -0.005231 0.019583 0.001683 0.000116 23 O -0.004409 0.004678 -0.000360 -0.002059 -0.000082 0.000032 13 14 15 16 17 18 1 C 0.000972 -0.002445 0.021436 0.003337 0.000378 0.002311 2 H 0.000253 -0.000770 0.004346 0.000588 -0.000560 0.000859 3 H -0.000004 0.000127 -0.000445 0.000097 -0.000156 -0.000148 4 H 0.000020 -0.000179 0.003480 0.000227 0.000405 -0.000051 5 C -0.004386 0.007874 -0.022865 -0.014580 -0.008317 -0.004687 6 C 0.005876 -0.005191 0.028991 0.007582 0.001529 0.001802 7 H -0.000086 -0.000328 0.002967 0.000539 -0.000758 0.000145 8 C 0.000807 -0.000085 -0.006025 -0.000384 0.000238 -0.000118 9 H 0.003602 -0.001860 0.000259 0.000250 0.000067 -0.000066 10 H -0.005905 0.003940 -0.003494 -0.000627 -0.000757 0.000090 11 C -0.001621 -0.000151 0.000158 -0.000780 0.000448 -0.000056 12 H -0.000795 0.000797 -0.000297 -0.000225 0.000174 -0.000025 13 H 0.002870 -0.002154 0.001009 0.000143 0.000394 -0.000026 14 H -0.002154 0.002156 -0.001531 -0.000521 -0.000348 -0.000035 15 C 0.001009 -0.001531 -0.035488 -0.000792 0.007495 -0.002331 16 H 0.000143 -0.000521 -0.000792 0.003219 0.000246 0.001086 17 H 0.000394 -0.000348 0.007495 0.000246 -0.000340 -0.000393 18 H -0.000026 -0.000035 -0.002331 0.001086 -0.000393 0.001497 19 O 0.000014 -0.000064 -0.007476 0.002165 0.000326 0.001301 20 O 0.000046 -0.000333 0.006083 -0.002733 0.000984 -0.000054 21 H -0.000008 0.000016 -0.002644 -0.000003 -0.000042 -0.000385 22 O -0.000769 0.000734 0.005980 -0.000163 0.000241 0.000235 23 O 0.000015 0.000080 -0.004737 -0.000991 -0.000418 0.000061 19 20 21 22 23 1 C 0.007544 0.004008 0.001087 0.002613 -0.007223 2 H 0.000615 0.000000 0.000070 -0.000716 -0.000398 3 H -0.002107 0.000021 0.000276 0.001347 -0.000486 4 H 0.003067 0.000192 -0.000005 0.000531 -0.000481 5 C -0.001749 -0.020274 -0.000569 -0.027954 0.043691 6 C -0.016665 0.015351 0.002808 -0.014737 -0.007447 7 H -0.002491 0.007731 -0.000655 0.000516 -0.004409 8 C 0.003723 -0.001406 -0.003821 -0.001781 0.004678 9 H -0.000953 0.001175 -0.000063 -0.005231 -0.000360 10 H 0.001622 -0.001976 -0.000509 0.019583 -0.002059 11 C 0.000297 -0.001026 -0.000036 0.001683 -0.000082 12 H 0.000033 -0.000110 -0.000042 0.000116 0.000032 13 H 0.000014 0.000046 -0.000008 -0.000769 0.000015 14 H -0.000064 -0.000333 0.000016 0.000734 0.000080 15 C -0.007476 0.006083 -0.002644 0.005980 -0.004737 16 H 0.002165 -0.002733 -0.000003 -0.000163 -0.000991 17 H 0.000326 0.000984 -0.000042 0.000241 -0.000418 18 H 0.001301 -0.000054 -0.000385 0.000235 0.000061 19 O 0.286865 -0.082875 -0.008041 -0.034063 0.032630 20 O -0.082875 0.453962 0.032421 0.029946 -0.091511 21 H -0.008041 0.032421 -0.110591 -0.002456 0.021960 22 O -0.034063 0.029946 -0.002456 0.292751 -0.084108 23 O 0.032630 -0.091511 0.021960 -0.084108 0.456823 Mulliken charges and spin densities: 1 2 1 C -1.212923 0.002320 2 H 0.367756 -0.000366 3 H 0.295549 0.000190 4 H 0.141061 0.001618 5 C 1.810190 0.011468 6 C 0.570577 -0.017647 7 H 0.581525 0.004706 8 C -0.479871 0.000161 9 H 0.121283 -0.001272 10 H 0.159144 0.003463 11 C -0.919922 0.000119 12 H 0.229601 -0.000032 13 H 0.204512 0.000268 14 H 0.298079 -0.000271 15 C -1.441848 -0.005923 16 H 0.259003 -0.002321 17 H 0.382231 0.000836 18 H 0.182552 0.001012 19 O -0.463123 0.183719 20 O -0.480450 0.349619 21 H 0.335714 -0.071230 22 O -0.476835 0.184301 23 O -0.463806 0.355261 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.408556 0.003761 5 C 1.810190 0.011468 6 C 1.152102 -0.012941 8 C -0.199443 0.002352 11 C -0.187731 0.000084 15 C -0.618061 -0.006396 19 O -0.463123 0.183719 20 O -0.480450 0.349619 22 O -0.476835 0.184301 23 O -0.128092 0.284031 APT charges: 1 1 C -0.006742 2 H 0.009199 3 H 0.013266 4 H 0.019399 5 C 0.320099 6 C 0.220874 7 H -0.015717 8 C 0.102654 9 H -0.012763 10 H -0.001137 11 C 0.040157 12 H -0.008370 13 H -0.010277 14 H -0.005014 15 C 0.004714 16 H 0.013880 17 H 0.008200 18 H 0.015173 19 O -0.292015 20 O 0.122272 21 H -0.435511 22 O -0.245453 23 O 0.143113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035121 5 C 0.320099 6 C 0.205158 8 C 0.088753 11 C 0.016497 15 C 0.041967 19 O -0.292015 20 O 0.122272 22 O -0.245453 23 O -0.292398 Electronic spatial extent (au): = 1468.3234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2923 Y= 1.4599 Z= -0.5596 Tot= 4.5682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9408 YY= -63.0364 ZZ= -60.5630 XY= 1.4156 XZ= -0.7770 YZ= 1.4959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0941 YY= -0.1897 ZZ= 2.2837 XY= 1.4156 XZ= -0.7770 YZ= 1.4959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1340 YYY= 5.0549 ZZZ= 1.0035 XYY= -1.5134 XXY= -7.5851 XXZ= 0.0285 XZZ= 5.5193 YZZ= -1.8158 YYZ= -0.5191 XYZ= 1.0695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -955.8211 YYYY= -621.9031 ZZZZ= -291.1642 XXXY= -7.6960 XXXZ= -6.5579 YYYX= 15.6806 YYYZ= 3.0407 ZZZX= -4.3713 ZZZY= 0.8883 XXYY= -268.1399 XXZZ= -209.9384 YYZZ= -154.9031 XXYZ= 3.4782 YYXZ= -2.2310 ZZXY= -1.9126 N-N= 6.302288687205D+02 E-N=-2.517802415269D+03 KE= 5.340576658706D+02 Exact polarizability: 106.185 6.871 122.089 -4.516 -1.571 84.262 Approx polarizability: 109.060 3.916 123.377 -8.611 -0.345 99.506 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42486 -0.50843 -0.47528 2 H(1) -0.00026 -1.18057 -0.42126 -0.39380 3 H(1) -0.00002 -0.07062 -0.02520 -0.02356 4 H(1) 0.00014 0.61762 0.22038 0.20601 5 C(13) 0.00221 2.47885 0.88452 0.82686 6 C(13) -0.00113 -1.26955 -0.45301 -0.42348 7 H(1) -0.00012 -0.54200 -0.19340 -0.18079 8 C(13) 0.00015 0.17389 0.06205 0.05800 9 H(1) -0.00001 -0.05877 -0.02097 -0.01960 10 H(1) 0.00037 1.67166 0.59649 0.55761 11 C(13) 0.00035 0.39765 0.14189 0.13264 12 H(1) 0.00002 0.07071 0.02523 0.02359 13 H(1) 0.00000 0.01382 0.00493 0.00461 14 H(1) 0.00003 0.14578 0.05202 0.04863 15 C(13) -0.00197 -2.21226 -0.78939 -0.73793 16 H(1) 0.00012 0.55845 0.19927 0.18628 17 H(1) 0.00003 0.14213 0.05072 0.04741 18 H(1) 0.00040 1.80460 0.64393 0.60195 19 O(17) 0.02709 -16.42122 -5.85950 -5.47753 20 O(17) -0.00669 4.05777 1.44791 1.35353 21 H(1) -0.02489 -111.26106 -39.70071 -37.11269 22 O(17) 0.02719 -16.48116 -5.88089 -5.49752 23 O(17) -0.00396 2.40276 0.85737 0.80148 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002525 -0.000147 -0.002378 2 Atom 0.001964 -0.000344 -0.001620 3 Atom -0.000096 -0.001300 0.001396 4 Atom -0.000245 0.001071 -0.000826 5 Atom 0.003715 0.006043 -0.009759 6 Atom 0.008122 -0.003359 -0.004763 7 Atom 0.003163 -0.003564 0.000401 8 Atom 0.007794 -0.003065 -0.004729 9 Atom 0.004697 -0.002439 -0.002258 10 Atom 0.006195 -0.002407 -0.003788 11 Atom 0.002958 -0.001303 -0.001655 12 Atom 0.001777 -0.001129 -0.000648 13 Atom 0.001728 -0.000798 -0.000930 14 Atom 0.001951 -0.000693 -0.001258 15 Atom 0.001201 -0.002180 0.000980 16 Atom 0.001236 -0.002007 0.000771 17 Atom 0.002150 -0.000686 -0.001464 18 Atom -0.000298 0.003033 -0.002736 19 Atom -0.460830 0.738803 -0.277973 20 Atom -0.776753 1.162844 -0.386091 21 Atom -0.072742 0.148200 -0.075459 22 Atom -0.075589 0.513896 -0.438307 23 Atom -0.251139 1.018486 -0.767347 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002739 -0.003752 0.002746 2 Atom -0.002043 -0.001671 0.000790 3 Atom -0.001403 -0.004916 0.002584 4 Atom -0.003228 -0.003090 0.002995 5 Atom -0.002380 0.003350 0.002237 6 Atom -0.002152 0.005195 -0.001261 7 Atom -0.000918 0.008730 -0.003383 8 Atom -0.002756 -0.000441 0.000724 9 Atom -0.000826 -0.002600 0.000360 10 Atom 0.002518 0.000984 0.000233 11 Atom -0.000986 0.000895 -0.000296 12 Atom -0.000300 0.001382 -0.000232 13 Atom -0.000049 0.000253 -0.000038 14 Atom -0.000889 0.000321 -0.000135 15 Atom -0.004422 0.004341 -0.001247 16 Atom -0.003697 0.005167 -0.003701 17 Atom -0.002205 0.001439 -0.000974 18 Atom -0.004040 0.001316 -0.002217 19 Atom 0.123429 -0.039362 -0.555119 20 Atom 0.215177 -0.089512 -0.907129 21 Atom 0.064146 -0.022970 -0.046426 22 Atom 0.656709 0.208228 0.273669 23 Atom 1.025321 0.173644 0.300151 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -0.644 -0.230 -0.215 0.3310 -0.3275 0.8850 1 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 0.5806 0.8100 0.0826 Bcc 0.0066 0.889 0.317 0.297 0.7439 -0.4865 -0.4583 Baa -0.0023 -1.216 -0.434 -0.406 0.3726 0.0148 0.9279 2 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.4301 0.8833 -0.1868 Bcc 0.0038 2.019 0.721 0.674 0.8223 -0.4687 -0.3227 Baa -0.0045 -2.393 -0.854 -0.798 0.6847 -0.2530 0.6835 3 H(1) Bbb -0.0022 -1.163 -0.415 -0.388 0.4164 0.9055 -0.0820 Bcc 0.0067 3.556 1.269 1.186 -0.5982 0.3407 0.7253 Baa -0.0036 -1.942 -0.693 -0.648 0.6592 -0.0262 0.7515 4 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.4984 0.7636 -0.4106 Bcc 0.0063 3.354 1.197 1.119 -0.5631 0.6452 0.5164 Baa -0.0110 -1.474 -0.526 -0.492 -0.2438 -0.1597 0.9566 5 C(13) Bbb 0.0035 0.464 0.165 0.155 0.8162 0.4989 0.2914 Bcc 0.0075 1.010 0.361 0.337 -0.5238 0.8518 0.0087 Baa -0.0067 -0.895 -0.319 -0.299 -0.3066 0.1580 0.9386 6 C(13) Bbb -0.0037 -0.499 -0.178 -0.166 0.2172 0.9717 -0.0926 Bcc 0.0104 1.394 0.498 0.465 0.9267 -0.1755 0.3323 Baa -0.0080 -4.284 -1.529 -1.429 -0.5294 0.4405 0.7250 7 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.4291 0.8763 -0.2190 Bcc 0.0112 5.974 2.132 1.993 0.7318 -0.1952 0.6530 Baa -0.0050 -0.675 -0.241 -0.225 -0.0580 -0.4155 0.9077 8 C(13) Bbb -0.0034 -0.463 -0.165 -0.154 0.2318 0.8788 0.4171 Bcc 0.0085 1.138 0.406 0.380 0.9710 -0.2346 -0.0453 Baa -0.0031 -1.672 -0.597 -0.558 0.2997 -0.1327 0.9448 9 H(1) Bbb -0.0025 -1.348 -0.481 -0.450 0.1457 0.9850 0.0921 Bcc 0.0057 3.020 1.078 1.007 0.9428 -0.1101 -0.3146 Baa -0.0039 -2.073 -0.740 -0.691 -0.1009 0.0152 0.9948 10 H(1) Bbb -0.0031 -1.648 -0.588 -0.550 -0.2575 0.9654 -0.0408 Bcc 0.0070 3.721 1.328 1.241 0.9610 0.2603 0.0935 Baa -0.0019 -0.249 -0.089 -0.083 -0.1138 0.3030 0.9462 11 C(13) Bbb -0.0015 -0.200 -0.072 -0.067 0.2591 0.9285 -0.2661 Bcc 0.0034 0.450 0.160 0.150 0.9591 -0.2149 0.1841 Baa -0.0013 -0.706 -0.252 -0.235 -0.3165 0.4846 0.8154 12 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 0.2838 0.8687 -0.4061 Bcc 0.0024 1.302 0.465 0.434 0.9051 -0.1029 0.4125 Baa -0.0010 -0.513 -0.183 -0.171 -0.0879 0.2034 0.9751 13 H(1) Bbb -0.0008 -0.422 -0.151 -0.141 0.0391 0.9789 -0.2006 Bcc 0.0018 0.935 0.334 0.312 0.9954 -0.0204 0.0940 Baa -0.0013 -0.692 -0.247 -0.231 -0.0622 0.1302 0.9895 14 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 0.3011 0.9477 -0.1058 Bcc 0.0023 1.204 0.430 0.402 0.9516 -0.2914 0.0981 Baa -0.0057 -0.759 -0.271 -0.253 0.6405 0.7130 -0.2851 15 C(13) Bbb -0.0016 -0.214 -0.076 -0.071 -0.2920 0.5696 0.7683 Bcc 0.0072 0.973 0.347 0.324 0.7102 -0.4089 0.5731 Baa -0.0046 -2.446 -0.873 -0.816 0.1317 0.8704 0.4745 16 H(1) Bbb -0.0041 -2.209 -0.788 -0.737 0.7511 0.2248 -0.6208 Bcc 0.0087 4.655 1.661 1.553 0.6469 -0.4381 0.6241 Baa -0.0021 -1.134 -0.405 -0.378 0.0464 0.6074 0.7931 17 H(1) Bbb -0.0018 -0.952 -0.340 -0.318 0.5540 0.6450 -0.5264 Bcc 0.0039 2.087 0.745 0.696 0.8312 -0.4638 0.3066 Baa -0.0035 -1.864 -0.665 -0.622 0.0752 0.3621 0.9291 18 H(1) Bbb -0.0030 -1.582 -0.565 -0.528 0.8432 0.4744 -0.2531 Bcc 0.0065 3.446 1.230 1.149 -0.5324 0.8024 -0.2696 Baa -0.5258 38.047 13.576 12.691 -0.2460 0.4096 0.8785 19 O(17) Bbb -0.4688 33.919 12.103 11.314 0.9653 0.0211 0.2605 Bcc 0.9946 -71.966 -25.679 -24.005 0.0882 0.9120 -0.4006 Baa -0.8111 58.688 20.941 19.576 -0.6028 0.3865 0.6981 20 O(17) Bbb -0.7929 57.370 20.471 19.137 0.7920 0.1830 0.5825 Bcc 1.6039 -116.059 -41.413 -38.713 0.0974 0.9039 -0.4164 Baa -0.0980 -52.298 -18.661 -17.445 0.7825 -0.0877 0.6164 21 H(1) Bbb -0.0777 -41.480 -14.801 -13.836 -0.5647 0.3169 0.7620 Bcc 0.1758 93.778 33.462 31.281 0.2621 0.9444 -0.1985 Baa -0.5368 38.843 13.860 12.957 -0.5835 0.1572 0.7968 22 O(17) Bbb -0.4828 34.937 12.466 11.654 0.6134 -0.5577 0.5592 Bcc 1.0196 -73.780 -26.327 -24.610 0.5322 0.8150 0.2290 Baa -0.8259 59.760 21.324 19.934 0.7703 -0.3404 -0.5392 23 O(17) Bbb -0.8137 58.876 21.009 19.639 0.4177 -0.3697 0.8300 Bcc 1.6395 -118.637 -42.333 -39.573 0.4819 0.8645 0.1426 --------------------------------------------------------------------------------- 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 ----2304.3141 -11.5314 -4.4526 0.0001 0.0002 0.0008 Low frequencies --- 8.0862 85.1693 123.7651 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.1487059 23.5562737 3.6401753 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 -- -2304.3141 85.1366 123.7039 Red. masses -- 1.1333 4.3964 2.4691 Frc consts -- 3.5454 0.0188 0.0223 IR Inten -- 4101.8369 0.1361 0.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 0.10 -0.12 0.05 0.07 0.04 2 1 0.00 0.00 0.01 -0.10 0.11 -0.22 0.05 0.10 0.03 3 1 0.00 0.00 0.00 -0.19 0.16 -0.05 0.03 0.08 0.06 4 1 0.00 -0.01 0.00 -0.11 0.11 -0.16 0.08 0.07 0.02 5 6 0.02 0.00 0.00 0.00 -0.01 -0.03 0.03 0.03 0.05 6 6 -0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 0.04 0.06 7 1 0.01 0.00 0.01 -0.13 0.00 -0.04 -0.09 0.04 0.05 8 6 0.00 0.00 0.00 -0.01 0.00 0.11 -0.02 0.06 0.10 9 1 0.00 0.00 0.00 0.08 0.04 0.12 -0.11 0.30 0.06 10 1 -0.01 -0.01 0.00 -0.03 0.00 0.15 0.05 0.01 0.36 11 6 0.00 0.00 0.00 -0.06 -0.01 0.17 0.01 -0.20 -0.16 12 1 0.00 0.00 0.00 -0.21 -0.16 0.16 0.09 -0.50 -0.12 13 1 0.00 0.00 0.00 -0.07 0.08 0.36 0.00 -0.17 -0.10 14 1 0.00 0.00 0.00 0.04 0.03 0.05 -0.05 -0.14 -0.46 15 6 0.00 0.00 0.00 0.14 -0.08 -0.12 0.04 0.04 0.05 16 1 0.01 0.00 0.00 0.28 -0.12 -0.02 -0.01 0.01 0.03 17 1 0.00 0.01 -0.01 0.17 -0.16 -0.27 0.03 0.09 0.09 18 1 0.00 -0.01 0.01 0.06 -0.05 -0.14 0.10 0.02 0.04 19 8 -0.02 0.01 0.03 -0.03 -0.04 0.14 0.03 -0.03 0.02 20 8 0.01 -0.04 -0.03 0.10 0.08 0.18 -0.01 -0.01 -0.02 21 1 0.24 0.95 -0.19 0.04 0.08 -0.02 -0.05 -0.01 -0.07 22 8 0.03 -0.01 -0.02 0.01 -0.07 -0.12 0.00 0.02 -0.01 23 8 -0.04 -0.02 0.03 -0.01 0.04 -0.20 -0.08 0.00 -0.10 4 5 6 A A A Frequencies -- 194.5387 211.4222 234.6830 Red. masses -- 1.6767 1.3636 1.5339 Frc consts -- 0.0374 0.0359 0.0498 IR Inten -- 0.2174 0.2265 0.2635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.02 -0.01 -0.03 -0.03 -0.10 0.01 2 1 -0.04 -0.07 0.04 -0.04 -0.10 -0.01 -0.03 -0.06 0.00 3 1 0.08 0.14 0.05 0.04 0.02 -0.02 -0.06 -0.15 -0.03 4 1 -0.11 0.11 -0.11 -0.10 0.03 -0.04 -0.01 -0.12 0.07 5 6 -0.02 -0.03 0.03 0.00 0.01 -0.03 -0.02 -0.04 -0.01 6 6 0.00 -0.04 0.07 0.00 0.01 -0.05 0.00 -0.05 0.00 7 1 -0.03 -0.04 0.07 0.02 0.01 -0.04 -0.03 -0.08 0.00 8 6 -0.01 0.00 0.05 0.02 -0.04 -0.04 -0.02 0.06 0.05 9 1 -0.07 0.01 0.04 0.06 -0.09 -0.02 -0.01 0.20 0.03 10 1 -0.07 0.00 0.04 0.05 -0.04 -0.07 -0.12 0.05 0.18 11 6 0.10 0.09 -0.05 -0.05 -0.05 0.05 0.05 0.08 -0.03 12 1 0.32 0.27 -0.03 -0.20 -0.16 0.03 -0.14 -0.38 -0.03 13 1 0.07 0.03 -0.32 -0.04 0.02 0.23 -0.05 0.43 0.30 14 1 0.03 0.04 0.10 0.05 -0.02 -0.04 0.38 0.20 -0.42 15 6 -0.03 -0.09 -0.02 0.06 0.08 0.02 0.00 -0.02 0.00 16 1 -0.35 -0.33 -0.12 -0.31 -0.13 -0.13 0.00 -0.01 0.00 17 1 -0.08 0.22 0.25 0.00 0.52 0.31 0.01 0.03 -0.02 18 1 0.35 -0.16 -0.20 0.54 -0.05 -0.07 0.03 -0.03 0.03 19 8 -0.03 -0.01 0.02 -0.01 -0.03 0.01 -0.02 0.01 -0.02 20 8 -0.04 0.04 -0.01 0.00 -0.01 0.00 -0.03 0.04 -0.03 21 1 -0.02 0.04 -0.05 0.02 -0.02 0.02 0.01 0.04 0.00 22 8 0.04 -0.04 0.01 -0.01 0.04 -0.01 0.01 -0.04 0.00 23 8 0.01 0.01 -0.07 0.01 0.00 0.04 0.06 0.03 0.03 7 8 9 A A A Frequencies -- 246.5677 271.0863 300.1907 Red. masses -- 3.1841 1.0890 2.0910 Frc consts -- 0.1141 0.0472 0.1110 IR Inten -- 0.7817 0.0654 1.1162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.05 -0.03 0.00 -0.02 -0.02 0.02 0.18 0.02 2 1 -0.09 0.29 -0.24 0.08 0.49 -0.20 0.06 0.39 -0.05 3 1 -0.45 -0.02 -0.02 -0.46 -0.24 -0.09 -0.15 0.20 0.08 4 1 0.02 -0.05 0.10 0.40 -0.26 0.24 0.21 0.10 -0.03 5 6 -0.03 0.01 0.03 0.00 -0.01 -0.02 -0.01 0.03 0.06 6 6 0.01 0.00 0.04 -0.01 -0.01 -0.01 0.05 0.01 0.01 7 1 0.03 0.00 0.04 -0.03 -0.03 -0.01 0.12 0.10 0.00 8 6 0.05 -0.08 0.02 -0.01 0.02 0.03 0.06 -0.06 -0.10 9 1 0.03 -0.15 0.02 0.00 0.08 0.02 0.04 -0.19 -0.08 10 1 0.05 -0.07 -0.07 -0.02 0.01 0.08 0.08 -0.04 -0.24 11 6 0.11 0.02 0.03 -0.01 -0.01 0.00 0.04 0.01 -0.01 12 1 0.14 0.07 0.03 0.07 0.09 0.01 -0.21 -0.24 -0.03 13 1 0.07 0.08 -0.03 0.01 -0.11 -0.10 -0.01 0.26 0.31 14 1 0.18 0.01 0.08 -0.12 -0.04 0.08 0.31 0.08 -0.19 15 6 0.15 0.07 0.03 -0.02 0.00 0.00 -0.12 -0.03 0.03 16 1 0.39 0.18 0.14 -0.15 -0.04 -0.06 -0.19 -0.05 -0.01 17 1 0.21 0.02 -0.22 -0.05 0.11 0.12 -0.13 -0.06 0.12 18 1 0.03 0.08 0.19 0.10 -0.03 -0.03 -0.13 0.00 -0.05 19 8 -0.04 -0.12 0.03 0.00 0.01 -0.01 0.00 0.05 0.02 20 8 -0.19 -0.01 -0.13 0.03 0.01 0.01 -0.03 -0.04 0.04 21 1 -0.05 -0.05 -0.10 0.02 0.01 0.02 -0.02 -0.04 0.03 22 8 0.09 0.08 0.05 -0.01 -0.02 -0.01 0.01 -0.07 -0.02 23 8 -0.01 -0.03 -0.02 0.02 0.01 0.01 -0.01 -0.08 -0.03 10 11 12 A A A Frequencies -- 305.5918 324.0161 360.6704 Red. masses -- 3.1636 5.4962 3.8147 Frc consts -- 0.1741 0.3400 0.2924 IR Inten -- 1.0003 0.3540 1.5364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.09 0.00 0.15 -0.02 -0.13 -0.11 0.06 2 1 -0.16 -0.21 -0.17 -0.01 0.05 -0.07 -0.12 -0.17 -0.12 3 1 -0.08 0.06 -0.05 0.03 0.34 0.13 -0.26 -0.25 -0.02 4 1 -0.34 0.08 -0.11 -0.09 0.24 -0.22 -0.24 -0.12 0.33 5 6 0.00 0.03 -0.06 0.06 -0.01 0.07 0.07 0.06 0.08 6 6 0.05 0.00 -0.04 0.01 -0.02 -0.04 0.07 0.06 0.07 7 1 -0.02 -0.02 -0.04 -0.04 0.08 -0.08 0.09 0.10 0.07 8 6 0.09 0.08 0.12 -0.02 0.07 0.00 0.05 0.02 -0.03 9 1 0.15 0.24 0.10 0.02 0.17 0.00 0.01 -0.11 -0.02 10 1 0.06 0.06 0.28 -0.04 0.06 0.11 0.14 0.04 -0.14 11 6 0.12 0.01 0.04 -0.10 -0.04 0.00 -0.01 -0.03 0.02 12 1 0.26 0.06 0.05 -0.02 0.14 0.00 -0.07 -0.04 0.01 13 1 0.14 -0.09 -0.11 -0.01 -0.28 -0.12 0.03 -0.08 0.10 14 1 -0.01 -0.01 0.06 -0.35 -0.09 0.13 -0.05 -0.03 0.01 15 6 -0.10 0.16 0.05 0.12 0.02 0.08 0.13 -0.10 -0.05 16 1 -0.13 0.34 -0.04 0.19 0.08 0.10 0.11 -0.35 0.03 17 1 -0.12 0.15 0.12 0.13 0.01 0.02 0.13 -0.03 -0.08 18 1 -0.15 0.14 0.20 0.08 0.01 0.16 0.26 -0.10 -0.25 19 8 -0.01 0.08 -0.04 0.03 0.04 0.02 0.11 0.26 -0.04 20 8 0.03 -0.12 0.07 -0.16 0.06 -0.13 -0.05 -0.01 -0.04 21 1 0.02 -0.11 0.07 -0.03 0.04 0.04 -0.14 0.01 0.00 22 8 0.00 -0.06 -0.05 -0.13 -0.30 -0.13 -0.06 -0.06 0.04 23 8 -0.01 -0.14 -0.02 0.22 0.02 0.15 -0.13 -0.04 -0.06 13 14 15 A A A Frequencies -- 376.6090 401.8409 463.0333 Red. masses -- 3.1751 3.4512 5.0673 Frc consts -- 0.2653 0.3283 0.6401 IR Inten -- 1.1888 5.0124 1.2740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.02 -0.09 0.05 -0.11 -0.04 -0.02 -0.05 2 1 -0.12 -0.10 -0.22 -0.08 -0.02 -0.36 -0.04 -0.08 -0.23 3 1 -0.23 0.04 0.05 -0.25 0.18 0.04 -0.16 0.01 0.00 4 1 -0.25 0.04 0.02 -0.21 0.11 -0.17 -0.15 0.02 -0.01 5 6 0.07 -0.01 0.06 0.06 -0.07 0.02 0.10 0.00 0.02 6 6 0.08 0.07 -0.02 -0.04 -0.09 0.12 -0.02 0.08 -0.07 7 1 0.13 0.08 -0.02 -0.03 -0.14 0.13 -0.06 0.12 -0.08 8 6 0.03 0.19 -0.06 -0.13 -0.09 -0.01 0.13 -0.04 0.03 9 1 0.04 0.27 -0.07 -0.24 -0.22 -0.01 0.20 -0.11 0.05 10 1 0.00 0.17 0.05 -0.15 -0.07 -0.16 0.22 -0.03 -0.04 11 6 -0.14 0.04 -0.02 -0.08 0.03 -0.03 0.21 -0.04 0.06 12 1 -0.27 0.01 -0.04 -0.11 -0.01 -0.03 0.25 -0.09 0.07 13 1 -0.02 -0.14 0.13 -0.13 0.14 0.00 0.15 0.07 0.03 14 1 -0.32 0.03 -0.06 0.03 0.04 -0.05 0.30 -0.02 0.01 15 6 -0.09 -0.11 0.04 -0.01 0.05 0.14 -0.08 -0.07 0.04 16 1 -0.24 -0.16 -0.03 -0.01 0.26 0.06 -0.21 -0.05 -0.05 17 1 -0.14 -0.24 0.24 -0.01 0.05 0.18 -0.13 -0.26 0.23 18 1 -0.16 -0.06 -0.13 -0.05 0.02 0.34 -0.22 0.00 -0.09 19 8 0.07 -0.13 0.07 0.12 0.03 -0.08 0.11 -0.16 0.06 20 8 -0.02 -0.03 -0.05 0.18 0.03 -0.07 0.07 0.07 -0.10 21 1 0.07 -0.06 -0.05 -0.01 0.05 -0.08 -0.12 0.02 -0.07 22 8 0.12 0.09 0.01 0.03 -0.05 0.10 -0.27 0.01 -0.06 23 8 0.06 -0.03 -0.01 -0.03 0.06 -0.04 -0.13 0.17 0.10 16 17 18 A A A Frequencies -- 518.8253 573.8501 614.5338 Red. masses -- 4.2897 3.1451 4.6605 Frc consts -- 0.6803 0.6102 1.0370 IR Inten -- 4.6013 3.1442 4.5721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.17 0.01 -0.03 -0.01 -0.11 0.06 0.17 2 1 -0.14 0.01 0.09 -0.01 -0.17 -0.03 -0.12 0.09 0.28 3 1 -0.19 0.03 0.15 0.02 -0.26 -0.20 -0.05 0.04 0.14 4 1 -0.22 0.08 0.26 -0.12 -0.05 0.32 -0.06 0.04 0.16 5 6 -0.09 0.08 0.10 0.09 0.17 -0.04 -0.18 0.02 0.01 6 6 -0.13 0.09 -0.01 -0.01 0.07 0.14 0.07 0.02 0.06 7 1 -0.27 0.26 -0.07 -0.07 0.05 0.14 0.26 0.02 0.10 8 6 -0.10 -0.09 0.08 -0.07 -0.04 0.04 0.14 0.12 -0.08 9 1 -0.14 -0.16 0.09 -0.23 -0.29 0.05 0.14 0.18 -0.09 10 1 -0.04 -0.08 -0.01 0.03 -0.01 -0.21 0.11 0.10 0.01 11 6 0.02 0.00 -0.01 -0.03 0.00 -0.02 0.01 -0.01 0.01 12 1 0.18 -0.02 0.02 0.02 -0.05 0.00 -0.16 0.02 -0.02 13 1 -0.09 0.16 -0.16 -0.07 0.07 -0.04 0.15 -0.21 0.18 14 1 0.15 0.02 -0.04 0.02 0.02 -0.07 -0.16 -0.03 0.03 15 6 0.01 -0.05 -0.01 -0.06 0.15 -0.19 -0.01 0.05 -0.07 16 1 0.08 -0.29 0.13 -0.17 0.14 -0.25 0.16 -0.06 0.07 17 1 0.04 -0.03 -0.14 -0.11 -0.03 -0.03 0.05 0.25 -0.34 18 1 0.07 -0.02 -0.21 -0.20 0.23 -0.34 0.15 -0.01 -0.03 19 8 0.05 -0.01 -0.11 0.05 -0.09 0.09 -0.11 -0.16 -0.13 20 8 0.13 -0.15 -0.02 -0.03 0.00 -0.01 0.20 0.05 -0.06 21 1 0.17 -0.10 0.04 -0.02 -0.01 -0.04 -0.04 0.03 -0.13 22 8 0.01 0.10 -0.19 0.02 -0.13 0.04 -0.02 -0.16 0.12 23 8 0.15 -0.01 0.06 0.07 -0.01 -0.01 -0.03 0.03 -0.01 19 20 21 A A A Frequencies -- 680.1425 736.7133 829.4068 Red. masses -- 9.7745 2.2658 1.6135 Frc consts -- 2.6641 0.7246 0.6540 IR Inten -- 1.7058 0.4417 1.1796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.08 0.05 -0.04 -0.10 0.04 -0.01 -0.04 2 1 -0.04 0.06 0.13 0.05 -0.06 -0.15 0.04 -0.13 -0.20 3 1 -0.02 0.03 0.07 0.03 -0.05 -0.10 -0.03 -0.08 -0.09 4 1 -0.01 0.03 0.08 0.04 -0.04 -0.09 -0.11 0.03 0.11 5 6 -0.01 0.04 0.01 0.00 -0.03 0.00 0.07 0.05 0.02 6 6 -0.04 -0.06 -0.14 -0.03 0.15 0.10 -0.01 0.08 0.04 7 1 -0.03 -0.06 -0.14 -0.15 0.20 0.07 0.03 0.15 0.04 8 6 -0.07 -0.09 0.03 0.02 0.08 0.05 -0.01 -0.06 -0.04 9 1 0.05 0.20 0.01 -0.08 -0.47 0.11 -0.15 0.37 -0.12 10 1 -0.16 -0.12 0.29 0.17 0.16 -0.50 0.13 -0.13 0.40 11 6 -0.02 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 -0.03 12 1 0.07 0.08 0.01 0.14 -0.21 0.05 -0.23 0.29 -0.08 13 1 -0.12 0.15 -0.12 0.07 -0.11 -0.02 -0.07 0.18 0.09 14 1 0.15 -0.01 0.08 -0.18 0.05 -0.23 0.29 -0.09 0.33 15 6 -0.01 0.03 -0.05 0.02 -0.07 0.08 0.03 -0.03 0.05 16 1 -0.04 -0.04 -0.04 0.05 -0.04 0.09 -0.01 -0.08 0.05 17 1 -0.02 -0.04 -0.02 0.03 -0.01 0.05 0.01 -0.13 0.12 18 1 -0.05 0.07 -0.17 0.06 -0.10 0.16 -0.03 0.01 -0.04 19 8 0.08 0.00 0.10 -0.12 -0.02 -0.06 -0.11 -0.02 -0.06 20 8 0.14 0.45 -0.14 0.03 0.07 0.01 0.01 0.01 0.02 21 1 0.17 -0.11 0.00 0.04 -0.02 0.00 -0.09 -0.02 -0.10 22 8 0.01 0.06 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.00 23 8 -0.09 -0.51 0.11 0.02 -0.09 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 868.6683 881.7751 939.4779 Red. masses -- 1.6151 1.3452 1.7393 Frc consts -- 0.7181 0.6162 0.9045 IR Inten -- 23.6820 67.9932 5.4104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.08 -0.01 -0.03 -0.05 0.00 0.01 0.07 2 1 0.01 -0.05 -0.12 -0.01 0.07 0.13 0.00 -0.01 -0.04 3 1 -0.12 0.06 0.13 0.10 -0.02 -0.08 -0.10 0.07 0.15 4 1 -0.12 0.08 0.15 0.12 -0.07 -0.15 -0.07 0.05 0.05 5 6 0.12 0.01 0.00 -0.08 -0.01 0.00 0.06 -0.07 -0.01 6 6 0.01 -0.06 -0.08 0.00 0.03 0.04 -0.04 -0.07 0.10 7 1 -0.02 -0.14 -0.08 -0.08 0.07 0.02 -0.27 -0.09 0.06 8 6 -0.01 0.00 0.02 0.01 0.01 -0.01 0.00 0.05 -0.04 9 1 0.15 -0.13 0.06 -0.08 0.05 -0.03 -0.37 0.04 -0.09 10 1 -0.13 0.02 -0.11 0.07 0.00 0.03 -0.06 0.05 -0.08 11 6 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.11 -0.01 -0.02 12 1 0.15 -0.13 0.05 -0.09 0.06 -0.03 -0.34 0.07 -0.09 13 1 -0.02 -0.03 -0.10 0.03 -0.01 0.07 0.32 -0.26 0.40 14 1 -0.11 0.05 -0.16 0.03 -0.03 0.08 -0.12 -0.07 0.17 15 6 0.04 0.01 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.08 16 1 -0.08 0.04 -0.09 0.06 0.00 0.05 -0.07 0.25 -0.22 17 1 0.00 -0.16 0.17 0.00 0.13 -0.13 -0.02 0.03 0.08 18 1 -0.09 0.08 -0.12 0.07 -0.06 0.09 -0.05 -0.01 0.12 19 8 -0.09 0.01 -0.04 0.07 0.02 0.05 -0.01 0.01 0.00 20 8 0.01 0.00 0.03 0.02 -0.01 0.00 -0.01 0.01 0.01 21 1 -0.53 0.00 -0.53 -0.60 0.03 -0.64 0.06 0.00 0.03 22 8 0.01 0.01 0.02 0.00 0.02 -0.02 -0.02 0.06 -0.07 23 8 0.00 0.00 0.01 0.03 -0.02 0.02 0.00 -0.02 0.02 25 26 27 A A A Frequencies -- 952.1141 968.5366 996.7893 Red. masses -- 1.4941 1.7383 3.7094 Frc consts -- 0.7980 0.9607 2.1715 IR Inten -- 2.3787 8.2659 16.7277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 -0.02 -0.05 0.00 0.07 0.05 0.06 -0.06 2 1 -0.12 0.03 0.47 -0.04 0.08 0.16 0.02 -0.20 -0.12 3 1 0.27 -0.26 -0.39 -0.01 0.08 0.12 0.03 -0.24 -0.29 4 1 0.06 -0.05 0.30 0.04 -0.01 -0.02 -0.14 0.05 0.35 5 6 -0.03 0.06 -0.08 0.05 -0.10 -0.03 -0.04 0.08 0.01 6 6 -0.02 -0.01 -0.01 0.10 0.07 0.04 0.26 -0.18 0.16 7 1 -0.03 -0.07 0.00 0.08 0.12 0.03 0.23 -0.01 0.11 8 6 0.00 0.01 -0.01 0.03 -0.03 0.05 0.07 -0.10 0.07 9 1 -0.02 0.00 -0.01 0.05 -0.05 0.06 0.06 -0.04 0.07 10 1 -0.05 0.01 -0.02 0.28 -0.04 0.07 -0.24 -0.10 0.14 11 6 0.02 0.00 0.00 -0.10 -0.01 -0.03 -0.08 0.09 -0.06 12 1 -0.02 -0.02 0.00 0.07 0.11 -0.01 -0.15 -0.03 -0.06 13 1 0.06 -0.05 0.05 -0.28 0.27 -0.22 0.00 -0.07 -0.01 14 1 -0.03 0.00 0.00 0.19 0.01 0.02 -0.31 0.10 -0.18 15 6 0.08 -0.08 0.06 0.01 -0.05 -0.10 -0.03 0.00 0.04 16 1 -0.11 0.14 -0.14 -0.06 0.43 -0.32 0.10 -0.12 0.17 17 1 0.00 -0.21 0.39 -0.03 0.15 0.10 0.01 0.08 -0.14 18 1 -0.12 -0.05 0.19 -0.01 -0.16 0.40 0.09 -0.03 0.01 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.01 20 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.02 -0.04 22 8 0.00 -0.01 0.01 -0.02 0.01 -0.03 -0.08 0.09 -0.16 23 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.04 28 29 30 A A A Frequencies -- 1030.1915 1076.2256 1108.2602 Red. masses -- 1.4186 2.2076 1.6618 Frc consts -- 0.8870 1.5065 1.2026 IR Inten -- 2.4832 9.2484 13.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.00 0.03 0.04 0.02 -0.01 0.04 0.02 2 1 0.05 -0.25 -0.26 0.02 -0.09 -0.10 -0.02 -0.02 0.05 3 1 -0.11 -0.17 -0.14 -0.06 -0.05 -0.03 -0.01 -0.03 -0.04 4 1 -0.25 0.12 0.42 -0.11 0.06 0.17 -0.06 0.04 0.13 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 -0.07 6 6 -0.05 0.01 -0.04 -0.13 -0.01 -0.07 0.08 -0.06 -0.02 7 1 0.07 0.10 -0.04 -0.44 -0.22 -0.07 -0.13 -0.41 0.02 8 6 -0.04 0.02 -0.05 0.18 -0.04 0.11 -0.04 0.13 0.01 9 1 0.09 0.08 -0.04 0.16 -0.18 0.13 -0.30 -0.17 0.01 10 1 -0.13 0.01 0.02 0.46 -0.03 -0.02 0.27 0.15 -0.23 11 6 0.03 -0.02 0.05 -0.07 0.07 -0.14 -0.01 -0.11 0.01 12 1 0.14 -0.08 0.07 -0.38 0.21 -0.20 0.06 0.17 0.00 13 1 0.03 -0.04 -0.03 0.00 0.04 0.11 -0.18 0.23 -0.05 14 1 0.01 0.00 -0.03 -0.12 0.03 0.03 0.38 -0.12 0.22 15 6 -0.07 -0.07 -0.03 -0.03 -0.01 0.02 -0.04 0.00 0.05 16 1 0.12 0.18 -0.01 0.05 -0.06 0.08 0.09 -0.18 0.20 17 1 -0.02 0.32 -0.20 0.00 0.05 -0.09 0.01 0.04 -0.17 18 1 0.15 -0.24 0.40 0.06 -0.04 0.04 0.10 -0.01 -0.06 19 8 0.03 0.00 0.01 0.03 0.00 0.01 0.01 -0.02 -0.01 20 8 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 21 1 -0.02 0.01 -0.01 -0.01 -0.02 0.04 0.02 0.08 -0.02 22 8 0.01 -0.01 0.03 0.04 -0.03 0.03 -0.04 0.02 0.00 23 8 0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.02 31 32 33 A A A Frequencies -- 1129.1597 1159.2910 1169.1894 Red. masses -- 3.7168 10.7043 3.0216 Frc consts -- 2.7921 8.4761 2.4336 IR Inten -- 61.4664 8.8399 12.9683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.05 -0.01 0.01 0.04 0.03 -0.04 2 1 -0.05 0.09 0.21 -0.05 0.08 0.12 0.02 -0.14 -0.07 3 1 0.15 -0.01 -0.08 -0.01 0.04 0.04 -0.02 -0.13 -0.15 4 1 0.13 -0.07 -0.03 0.01 -0.01 -0.06 -0.06 0.02 0.15 5 6 0.14 0.02 0.01 -0.05 0.02 -0.02 -0.08 -0.07 0.09 6 6 0.06 0.04 -0.08 0.07 0.08 -0.06 -0.12 -0.13 0.13 7 1 -0.04 0.01 -0.10 0.07 0.21 -0.10 -0.19 0.09 0.07 8 6 -0.08 0.00 0.05 -0.08 -0.02 0.04 0.09 0.12 -0.12 9 1 -0.33 -0.07 0.02 -0.31 -0.02 0.01 0.31 0.08 -0.09 10 1 -0.17 0.02 -0.09 -0.19 0.00 -0.03 0.20 0.10 -0.04 11 6 0.04 -0.01 -0.01 0.04 0.00 0.00 -0.06 -0.06 0.05 12 1 -0.12 0.03 -0.04 -0.08 -0.02 -0.02 0.31 0.04 0.10 13 1 0.09 -0.07 0.12 0.09 -0.06 0.09 -0.24 0.19 -0.23 14 1 -0.01 -0.04 0.10 -0.06 -0.02 0.05 0.30 -0.01 -0.03 15 6 -0.08 -0.02 0.01 0.02 -0.01 0.01 0.06 0.06 -0.02 16 1 0.18 -0.05 0.18 -0.04 -0.01 -0.03 -0.14 0.02 -0.13 17 1 -0.01 0.20 -0.25 0.01 -0.04 0.05 0.01 -0.13 0.12 18 1 0.18 -0.11 0.07 -0.03 0.01 0.01 -0.16 0.17 -0.19 19 8 -0.12 0.05 0.12 0.28 -0.18 -0.36 -0.01 0.03 0.02 20 8 0.08 -0.05 -0.11 -0.22 0.18 0.33 0.02 -0.01 -0.03 21 1 -0.08 -0.48 0.10 -0.14 0.21 -0.11 -0.03 -0.15 0.00 22 8 0.18 -0.08 -0.09 0.25 -0.14 -0.14 0.11 -0.02 -0.11 23 8 -0.16 0.08 0.11 -0.23 0.07 0.18 -0.09 0.03 0.08 34 35 36 A A A Frequencies -- 1202.8257 1236.6091 1281.5693 Red. masses -- 2.4157 2.2654 1.7967 Frc consts -- 2.0592 2.0411 1.7386 IR Inten -- 27.9730 2.9409 3.1632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.04 -0.01 0.07 -0.07 -0.02 -0.07 -0.01 2 1 -0.12 0.12 0.43 -0.05 -0.16 0.13 0.02 0.15 -0.06 3 1 0.26 -0.01 -0.15 0.12 -0.19 -0.31 0.10 0.09 0.08 4 1 0.21 -0.14 0.06 0.08 -0.05 0.21 0.08 -0.06 -0.22 5 6 0.24 -0.05 0.04 0.01 -0.17 0.19 0.03 0.18 0.07 6 6 -0.09 -0.02 0.08 0.02 -0.02 -0.09 -0.05 -0.07 0.02 7 1 -0.19 -0.03 0.06 0.24 0.45 -0.15 0.05 0.04 0.02 8 6 0.05 -0.03 -0.08 -0.04 0.04 0.10 0.02 0.06 0.03 9 1 0.25 0.16 -0.08 0.02 -0.21 0.15 0.48 -0.15 0.12 10 1 0.04 -0.07 0.13 -0.07 0.08 -0.14 -0.47 0.11 -0.18 11 6 -0.02 0.03 0.03 0.02 -0.03 -0.07 0.00 -0.07 -0.06 12 1 0.13 -0.11 0.06 -0.19 0.16 -0.11 -0.10 0.21 -0.09 13 1 0.00 -0.07 -0.10 0.04 0.04 0.16 -0.06 0.12 0.09 14 1 -0.04 0.07 -0.14 0.06 -0.09 0.19 0.18 -0.11 0.18 15 6 -0.10 0.03 0.01 0.01 0.06 -0.04 -0.01 -0.06 -0.03 16 1 0.15 -0.06 0.18 -0.08 0.07 -0.10 0.10 0.15 -0.04 17 1 0.00 0.19 -0.35 0.01 0.03 -0.09 -0.03 0.15 0.09 18 1 0.19 -0.04 -0.09 -0.07 0.14 -0.24 0.00 -0.11 0.20 19 8 0.00 -0.03 -0.06 -0.01 0.00 -0.03 -0.01 -0.02 -0.03 20 8 -0.03 0.02 0.05 0.00 0.00 0.01 0.00 0.01 0.01 21 1 0.06 0.04 0.02 0.01 0.06 -0.01 0.02 0.00 0.01 22 8 -0.03 0.03 0.00 -0.03 0.02 0.05 -0.01 0.01 0.00 23 8 0.03 -0.02 -0.02 0.02 0.00 -0.02 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1319.5482 1346.9720 1386.6589 Red. masses -- 1.8184 1.2305 1.3712 Frc consts -- 1.8654 1.3154 1.5534 IR Inten -- 3.6165 4.0358 3.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.01 -0.04 -0.02 2 1 0.01 0.00 -0.13 0.00 0.00 -0.04 0.02 0.16 0.13 3 1 0.14 -0.07 -0.12 0.05 -0.02 -0.04 -0.05 0.13 0.14 4 1 0.13 -0.05 -0.19 0.04 -0.02 -0.04 -0.13 0.02 0.06 5 6 -0.02 0.10 0.19 0.00 0.03 0.06 0.01 0.06 -0.05 6 6 0.04 -0.06 -0.08 -0.06 0.00 0.00 0.01 -0.13 0.00 7 1 -0.34 -0.10 -0.14 0.60 -0.45 0.21 -0.05 0.68 -0.19 8 6 0.05 -0.01 -0.02 -0.08 0.01 0.01 -0.08 0.03 -0.01 9 1 -0.62 0.05 -0.12 0.14 -0.07 0.05 0.07 -0.09 0.03 10 1 0.26 -0.03 0.07 0.53 -0.03 0.07 0.53 -0.03 0.10 11 6 -0.02 0.02 0.06 0.02 0.03 -0.01 0.00 0.03 -0.01 12 1 0.10 -0.05 0.08 0.00 -0.08 0.00 0.05 -0.13 0.01 13 1 -0.04 -0.02 -0.12 0.10 -0.08 0.10 0.08 -0.08 0.07 14 1 -0.05 0.08 -0.18 -0.06 0.01 0.05 -0.01 0.00 0.08 15 6 0.01 -0.04 -0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.01 16 1 0.03 0.20 -0.12 0.00 0.06 -0.03 0.06 0.01 0.04 17 1 -0.02 0.20 0.08 0.00 0.07 0.01 -0.01 -0.02 0.04 18 1 -0.10 -0.03 0.08 -0.04 0.00 0.02 0.06 -0.04 0.02 19 8 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.03 0.02 -0.01 -0.03 -0.03 0.00 0.03 0.00 22 8 -0.01 0.00 0.03 0.01 0.00 -0.05 0.00 0.00 0.02 23 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1403.9837 1414.9986 1424.0918 Red. masses -- 1.4547 1.3360 1.2715 Frc consts -- 1.6895 1.5760 1.5193 IR Inten -- 0.9497 22.3920 7.4166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.02 0.01 0.07 0.03 -0.02 -0.06 2 1 0.01 0.12 0.15 0.00 -0.01 -0.25 0.01 0.05 0.26 3 1 -0.06 0.10 0.10 0.12 -0.16 -0.12 -0.17 0.12 0.11 4 1 -0.12 0.02 0.09 0.08 0.03 -0.22 -0.15 0.02 0.16 5 6 0.02 0.01 -0.04 0.00 0.01 -0.06 -0.01 0.00 0.04 6 6 -0.11 -0.04 -0.01 -0.01 -0.01 0.01 0.03 0.03 -0.01 7 1 0.64 0.20 0.06 0.04 0.12 -0.01 -0.14 -0.18 0.01 8 6 0.13 0.01 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 9 1 -0.58 0.04 -0.06 0.00 -0.02 0.01 0.00 0.02 0.00 10 1 -0.15 0.05 -0.11 -0.01 0.00 0.01 -0.12 -0.01 -0.01 11 6 -0.04 -0.01 0.01 -0.03 0.01 -0.01 -0.09 0.05 -0.06 12 1 0.10 0.07 0.03 0.10 -0.01 0.01 0.42 -0.22 0.05 13 1 -0.06 0.01 -0.02 0.06 -0.11 0.08 0.19 -0.33 0.31 14 1 0.07 0.03 -0.08 0.12 0.01 0.04 0.38 -0.01 0.29 15 6 -0.01 0.00 0.01 0.02 -0.08 0.11 0.01 -0.01 0.00 16 1 0.02 0.01 0.02 -0.25 0.36 -0.24 -0.03 0.00 -0.03 17 1 0.00 -0.04 -0.02 0.14 0.28 -0.42 0.01 0.09 0.00 18 1 0.07 -0.02 -0.01 -0.13 0.11 -0.42 -0.11 0.03 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1434.8389 1482.9347 1494.6151 Red. masses -- 1.2576 1.0580 1.0511 Frc consts -- 1.5254 1.3708 1.3835 IR Inten -- 12.7792 1.1861 2.9101 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.09 -0.01 -0.04 0.00 0.03 0.01 0.00 2 1 0.02 0.13 0.38 0.07 0.44 -0.18 0.00 -0.05 0.24 3 1 -0.21 0.25 0.22 0.37 0.02 -0.06 -0.33 -0.22 -0.10 4 1 -0.23 0.01 0.30 -0.28 0.07 0.15 -0.10 0.13 -0.28 5 6 -0.01 0.01 0.03 -0.01 0.00 0.04 -0.01 0.01 0.02 6 6 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.14 0.02 -0.05 -0.06 0.00 -0.02 -0.06 0.01 8 6 -0.02 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 9 1 0.07 0.02 0.00 0.03 0.20 -0.02 0.00 -0.07 0.00 10 1 0.01 0.00 -0.02 0.03 0.03 -0.21 -0.04 0.00 0.07 11 6 0.05 -0.03 0.04 0.00 0.01 0.00 0.01 0.01 -0.01 12 1 -0.29 0.11 -0.04 -0.05 -0.15 0.00 -0.07 -0.20 0.00 13 1 -0.09 0.13 -0.22 -0.02 0.01 -0.08 -0.04 0.05 -0.11 14 1 -0.17 0.01 -0.17 0.00 -0.03 0.13 -0.04 -0.04 0.18 15 6 0.02 -0.05 0.05 0.00 0.03 0.01 -0.04 0.00 0.01 16 1 -0.13 0.19 -0.14 -0.28 0.01 -0.16 0.14 0.40 -0.04 17 1 0.07 0.25 -0.19 0.05 -0.33 -0.27 -0.04 -0.31 0.04 18 1 -0.17 0.08 -0.22 0.23 -0.09 0.15 0.45 -0.10 -0.23 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.01 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 23 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 -- 1498.0268 1506.6052 1508.6787 Red. masses -- 1.0593 1.0475 1.0522 Frc consts -- 1.4006 1.4008 1.4111 IR Inten -- 11.0382 8.0464 0.3508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.02 -0.02 0.02 2 1 0.04 0.27 -0.05 0.00 0.00 -0.03 0.06 0.41 0.04 3 1 0.11 -0.13 -0.12 0.07 0.11 0.07 0.06 -0.23 -0.18 4 1 -0.24 0.12 -0.04 0.03 -0.05 0.13 -0.38 0.21 -0.15 5 6 0.00 -0.04 -0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 6 6 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.02 0.00 7 1 -0.01 0.00 0.01 -0.05 -0.04 0.00 0.00 -0.03 0.01 8 6 0.00 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 9 1 0.04 0.36 -0.04 0.00 -0.01 -0.01 0.01 -0.35 0.04 10 1 0.06 0.03 -0.34 0.04 -0.03 0.05 -0.06 -0.04 0.35 11 6 0.01 0.00 -0.01 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 12 1 0.08 -0.07 0.01 0.43 0.37 0.03 -0.02 0.30 -0.02 13 1 -0.05 0.14 0.07 -0.02 0.26 0.52 0.09 -0.17 0.04 14 1 -0.15 -0.04 0.10 -0.30 0.00 -0.22 0.16 0.08 -0.31 15 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 16 1 0.37 0.09 0.18 0.03 0.20 -0.05 0.05 -0.06 0.05 17 1 -0.08 0.29 0.34 -0.01 -0.18 -0.03 -0.02 0.04 0.07 18 1 -0.15 0.09 -0.27 0.23 -0.05 -0.11 -0.06 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 1519.8729 1523.5505 1739.0000 Red. masses -- 1.0745 1.0580 1.0343 Frc consts -- 1.4624 1.4470 1.8428 IR Inten -- 10.4636 5.7399 75.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.02 -0.12 0.04 0.01 0.02 -0.27 0.00 0.00 0.00 3 1 -0.10 -0.02 0.01 0.34 0.27 0.13 0.00 0.00 0.00 4 1 0.07 -0.02 -0.05 0.11 -0.15 0.35 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.01 0.00 -0.04 0.01 -0.01 0.01 -0.01 8 6 -0.04 -0.03 0.04 0.01 0.02 -0.01 0.00 0.00 0.00 9 1 0.11 0.36 0.00 -0.03 -0.21 0.02 0.00 0.00 0.00 10 1 0.13 0.04 -0.37 -0.07 -0.01 0.19 0.00 0.00 0.00 11 6 -0.02 -0.01 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 12 1 -0.12 0.35 -0.03 -0.14 -0.07 -0.01 0.00 0.00 0.00 13 1 0.15 -0.37 -0.04 0.04 -0.17 -0.17 0.00 0.00 0.00 14 1 0.36 0.12 -0.39 0.20 0.02 0.01 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 16 1 0.04 0.10 -0.01 0.28 0.29 0.07 0.00 0.00 0.00 17 1 -0.02 -0.14 0.03 -0.07 -0.04 0.23 0.00 0.00 0.00 18 1 0.16 -0.04 -0.04 0.18 0.00 -0.29 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.68 -0.30 -0.67 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 3053.6668 3065.5693 3067.7825 Red. masses -- 1.0372 1.0354 1.0387 Frc consts -- 5.6983 5.7332 5.7596 IR Inten -- 14.8825 8.0480 14.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.03 2 1 -0.01 0.00 0.00 0.31 -0.04 0.03 0.39 -0.05 0.04 3 1 0.00 0.00 0.01 -0.07 0.22 -0.26 -0.09 0.29 -0.34 4 1 0.00 0.01 0.00 -0.15 -0.31 -0.06 -0.19 -0.38 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.08 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 9 1 0.01 -0.01 -0.06 -0.01 0.01 0.07 -0.03 0.04 0.24 10 1 0.00 0.03 0.01 0.00 -0.05 -0.01 -0.01 -0.21 -0.04 11 6 -0.03 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.06 0.67 0.01 0.00 -0.05 -0.01 0.00 0.05 13 1 0.42 0.21 -0.11 -0.02 -0.01 0.01 0.06 0.03 -0.02 14 1 0.04 -0.53 -0.13 0.00 0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.02 -0.02 16 1 0.02 -0.01 -0.03 0.23 -0.15 -0.36 -0.16 0.11 0.26 17 1 -0.06 0.00 -0.01 -0.42 0.00 -0.09 0.29 0.00 0.06 18 1 0.01 0.04 0.01 0.16 0.48 0.12 -0.11 -0.34 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 23 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 -- 3070.8007 3087.3510 3108.6281 Red. masses -- 1.0575 1.0872 1.1008 Frc consts -- 5.8751 6.1054 6.2677 IR Inten -- 9.6160 4.9652 2.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.17 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.13 -0.15 -0.01 0.02 -0.02 0.00 0.01 -0.01 4 1 -0.08 -0.18 -0.04 -0.01 -0.02 0.00 0.01 0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 -0.02 -0.08 0.00 -0.01 -0.03 7 1 -0.01 0.02 0.07 -0.15 0.20 0.89 -0.06 0.07 0.32 8 6 -0.01 -0.05 0.04 0.00 0.03 0.02 0.00 -0.05 -0.05 9 1 0.09 -0.11 -0.62 0.02 -0.02 -0.18 -0.08 0.08 0.55 10 1 0.03 0.66 0.12 -0.01 -0.30 -0.05 0.03 0.50 0.08 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.04 12 1 0.00 0.00 0.01 -0.01 0.00 0.05 0.06 -0.02 -0.35 13 1 -0.09 -0.05 0.02 0.01 0.01 0.00 0.06 0.04 0.00 14 1 0.00 0.00 0.00 0.00 0.07 0.02 0.03 -0.41 -0.09 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.07 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 18 1 -0.02 -0.08 -0.02 -0.01 -0.04 -0.01 -0.01 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 23 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 -- 3129.3257 3134.3948 3144.7193 Red. masses -- 1.1023 1.1019 1.1029 Frc consts -- 6.3598 6.3781 6.4262 IR Inten -- 30.5798 33.3985 3.1619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 -0.01 2 1 0.02 0.00 0.00 0.03 0.00 0.00 -0.17 0.03 -0.02 3 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.08 -0.22 0.28 4 1 0.02 0.05 0.01 0.01 0.02 0.00 -0.22 -0.47 -0.11 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 -0.02 0.02 0.11 -0.01 0.01 0.04 -0.01 0.01 0.03 8 6 0.00 -0.03 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 9 1 -0.05 0.05 0.39 -0.01 0.01 0.10 -0.01 0.00 0.04 10 1 0.01 0.29 0.04 0.01 0.22 0.03 0.00 0.01 0.00 11 6 0.04 -0.02 -0.06 -0.05 -0.07 0.01 0.00 0.01 0.00 12 1 -0.10 0.04 0.62 0.00 -0.02 -0.06 0.00 0.00 0.02 13 1 -0.37 -0.19 0.08 0.66 0.32 -0.16 -0.05 -0.03 0.01 14 1 -0.02 0.39 0.08 -0.05 0.56 0.14 0.00 -0.05 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.05 -0.04 16 1 0.02 -0.01 -0.04 0.02 -0.01 -0.03 -0.19 0.10 0.28 17 1 0.03 0.00 0.01 0.12 0.00 0.03 0.32 -0.01 0.06 18 1 0.00 0.00 0.00 0.03 0.09 0.02 0.17 0.52 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3147.4240 3152.5598 3154.9852 Red. masses -- 1.1028 1.1022 1.1014 Frc consts -- 6.4365 6.4540 6.4596 IR Inten -- 12.9200 4.6107 15.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.06 0.02 -0.03 -0.05 0.00 -0.02 2 1 0.02 -0.02 0.01 0.62 -0.08 0.05 0.54 -0.07 0.04 3 1 -0.10 0.31 -0.39 0.07 -0.26 0.31 0.04 -0.16 0.19 4 1 0.23 0.48 0.12 0.05 0.13 0.02 0.08 0.19 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 10 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 13 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.06 -0.03 0.01 14 1 0.00 -0.05 -0.01 0.00 0.04 0.01 0.01 -0.12 -0.03 15 6 -0.01 -0.05 -0.04 0.05 -0.02 -0.02 -0.07 0.00 0.02 16 1 -0.20 0.12 0.31 -0.23 0.15 0.38 0.21 -0.14 -0.35 17 1 0.18 -0.01 0.03 -0.43 0.00 -0.10 0.59 -0.01 0.13 18 1 0.15 0.46 0.11 0.02 0.03 0.00 0.02 0.10 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1070.911621520.430472021.71402 X 0.99991 0.01217 0.00510 Y -0.01221 0.99989 0.00793 Z -0.00500 -0.00799 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08088 0.05697 0.04284 Rotational constants (GHZ): 1.68524 1.18699 0.89268 1 imaginary frequencies ignored. Zero-point vibrational energy 497496.0 (Joules/Mol) 118.90439 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.49 177.98 279.90 304.19 337.66 (Kelvin) 354.76 390.03 431.91 439.68 466.19 518.92 541.86 578.16 666.20 746.47 825.64 884.18 978.57 1059.96 1193.33 1249.82 1268.68 1351.70 1369.88 1393.51 1434.16 1482.21 1548.45 1594.54 1624.61 1667.96 1682.20 1730.60 1779.20 1843.89 1898.53 1937.99 1995.09 2020.02 2035.86 2048.95 2064.41 2133.61 2150.42 2155.32 2167.67 2170.65 2186.76 2192.05 2502.03 4393.54 4410.66 4413.85 4418.19 4442.00 4472.62 4502.40 4509.69 4524.54 4528.44 4535.82 4539.31 Zero-point correction= 0.189486 (Hartree/Particle) Thermal correction to Energy= 0.200204 Thermal correction to Enthalpy= 0.201148 Thermal correction to Gibbs Free Energy= 0.153731 Sum of electronic and zero-point Energies= -536.963588 Sum of electronic and thermal Energies= -536.952871 Sum of electronic and thermal Enthalpies= -536.951927 Sum of electronic and thermal Free Energies= -536.999344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.630 41.411 99.798 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.577 Vibrational 123.852 35.449 27.934 Vibration 1 0.601 1.959 3.769 Vibration 2 0.610 1.929 3.042 Vibration 3 0.635 1.847 2.184 Vibration 4 0.643 1.823 2.031 Vibration 5 0.654 1.788 1.843 Vibration 6 0.661 1.768 1.755 Vibration 7 0.675 1.727 1.589 Vibration 8 0.693 1.673 1.416 Vibration 9 0.696 1.663 1.386 Vibration 10 0.709 1.627 1.290 Vibration 11 0.735 1.553 1.119 Vibration 12 0.747 1.520 1.053 Vibration 13 0.767 1.466 0.956 Vibration 14 0.821 1.332 0.757 Vibration 15 0.874 1.208 0.613 Vibration 16 0.930 1.088 0.497 Vibration 17 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.194461D-70 -70.711168 -162.818481 Total V=0 0.279414D+17 16.446248 37.868886 Vib (Bot) 0.209240D-84 -84.679355 -194.981420 Vib (Bot) 1 0.241699D+01 0.383276 0.882525 Vib (Bot) 2 0.165055D+01 0.217629 0.501110 Vib (Bot) 3 0.102708D+01 0.011603 0.026718 Vib (Bot) 4 0.938893D+00 -0.027384 -0.063054 Vib (Bot) 5 0.837519D+00 -0.077005 -0.177311 Vib (Bot) 6 0.792834D+00 -0.100818 -0.232141 Vib (Bot) 7 0.712520D+00 -0.147203 -0.338948 Vib (Bot) 8 0.633452D+00 -0.198286 -0.456571 Vib (Bot) 9 0.620350D+00 -0.207363 -0.477471 Vib (Bot) 10 0.578765D+00 -0.237498 -0.546858 Vib (Bot) 11 0.507967D+00 -0.294164 -0.677338 Vib (Bot) 12 0.481223D+00 -0.317653 -0.731424 Vib (Bot) 13 0.442951D+00 -0.353644 -0.814296 Vib (Bot) 14 0.366412D+00 -0.436031 -1.003998 Vib (Bot) 15 0.311449D+00 -0.506613 -1.166520 Vib (Bot) 16 0.267177D+00 -0.573201 -1.319843 Vib (Bot) 17 0.239342D+00 -0.620981 -1.429862 Vib (V=0) 0.300650D+03 2.478062 5.705948 Vib (V=0) 1 0.296817D+01 0.472489 1.087946 Vib (V=0) 2 0.222462D+01 0.347256 0.799587 Vib (V=0) 3 0.164232D+01 0.215457 0.496108 Vib (V=0) 4 0.156373D+01 0.194162 0.447073 Vib (V=0) 5 0.147542D+01 0.168915 0.388941 Vib (V=0) 6 0.143733D+01 0.157556 0.362787 Vib (V=0) 7 0.137045D+01 0.136863 0.315140 Vib (V=0) 8 0.130701D+01 0.116278 0.267740 Vib (V=0) 9 0.129677D+01 0.112861 0.259873 Vib (V=0) 10 0.126483D+01 0.102033 0.234940 Vib (V=0) 11 0.121276D+01 0.083776 0.192901 Vib (V=0) 12 0.119396D+01 0.076989 0.177273 Vib (V=0) 13 0.116799D+01 0.067438 0.155281 Vib (V=0) 14 0.111989D+01 0.049173 0.113226 Vib (V=0) 15 0.108907D+01 0.037055 0.085322 Vib (V=0) 16 0.106691D+01 0.028127 0.064764 Vib (V=0) 17 0.105433D+01 0.022978 0.052908 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.649481D+06 5.812566 13.383929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001333 0.000001670 0.000000749 2 1 0.000006962 0.000001616 0.000004891 3 1 0.000001301 0.000000944 0.000000291 4 1 -0.000000009 0.000000725 -0.000000624 5 6 -0.000001998 -0.000001367 0.000000342 6 6 0.000000184 0.000002842 -0.000001428 7 1 0.000000638 -0.000002731 0.000000493 8 6 -0.000000549 0.000002453 0.000000412 9 1 -0.000000558 -0.000002569 0.000001183 10 1 -0.000000353 0.000000267 -0.000001216 11 6 -0.000001348 -0.000000052 -0.000000340 12 1 -0.000001049 -0.000001994 -0.000000080 13 1 -0.000000234 -0.000000014 0.000000844 14 1 -0.000002489 -0.000001839 -0.000004927 15 6 0.000001933 -0.000001069 0.000000272 16 1 -0.000000379 0.000000518 -0.000000559 17 1 -0.000000243 -0.000000085 -0.000000785 18 1 -0.000000353 0.000000097 -0.000000477 19 8 0.000003080 -0.000003298 -0.000003411 20 8 -0.000010636 0.000002271 -0.000004670 21 1 0.000010802 -0.000003334 0.000018128 22 8 0.000006415 0.000001294 -0.000002063 23 8 -0.000012449 0.000003657 -0.000007026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018128 RMS 0.000003931 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013827 RMS 0.000003577 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13771 0.00187 0.00197 0.00250 0.00338 Eigenvalues --- 0.00436 0.00969 0.02526 0.03430 0.03492 Eigenvalues --- 0.03880 0.04047 0.04363 0.04428 0.04485 Eigenvalues --- 0.04545 0.04585 0.04636 0.04838 0.05237 Eigenvalues --- 0.06969 0.07254 0.07284 0.08421 0.09392 Eigenvalues --- 0.11291 0.11608 0.12189 0.12382 0.12649 Eigenvalues --- 0.13494 0.14441 0.14709 0.14947 0.15149 Eigenvalues --- 0.16073 0.16603 0.18593 0.21388 0.22481 Eigenvalues --- 0.23630 0.23806 0.26859 0.27181 0.27638 Eigenvalues --- 0.29361 0.29982 0.30901 0.31852 0.33623 Eigenvalues --- 0.33852 0.34025 0.34165 0.34299 0.34340 Eigenvalues --- 0.34470 0.34533 0.34635 0.34844 0.34967 Eigenvalues --- 0.35070 0.37256 0.45749 Eigenvectors required to have negative eigenvalues: R22 R21 R23 R20 R7 1 0.66008 -0.65651 -0.22611 0.22161 -0.07691 R10 D55 D52 A38 D54 1 0.06337 -0.06178 -0.05865 -0.04369 0.03636 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029568 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 -0.00001 0.00000 -0.00001 -0.00001 2.05689 R2 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05756 R4 2.86809 0.00000 0.00000 0.00000 0.00000 2.86809 R5 2.92187 0.00001 0.00000 -0.00003 -0.00003 2.92185 R6 2.86683 0.00000 0.00000 0.00000 0.00000 2.86682 R7 2.76848 0.00000 0.00000 0.00002 0.00002 2.76850 R8 2.06077 0.00000 0.00000 0.00000 0.00000 2.06076 R9 2.87226 0.00001 0.00000 0.00000 0.00000 2.87226 R10 2.73863 0.00000 0.00000 0.00002 0.00002 2.73865 R11 2.06108 0.00000 0.00000 0.00000 0.00000 2.06109 R12 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R13 2.88062 0.00000 0.00000 0.00000 0.00000 2.88062 R14 2.06159 0.00000 0.00000 0.00000 0.00000 2.06159 R15 2.05752 0.00000 0.00000 0.00000 0.00000 2.05753 R16 2.05874 0.00000 0.00000 -0.00001 -0.00001 2.05873 R17 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R18 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R19 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R20 2.55832 -0.00001 0.00000 -0.00001 -0.00001 2.55830 R21 2.24930 0.00000 0.00000 -0.00001 -0.00001 2.24929 R22 2.22436 -0.00001 0.00000 0.00004 0.00004 2.22440 R23 2.56267 -0.00001 0.00000 -0.00003 -0.00003 2.56265 A1 1.90275 0.00000 0.00000 0.00000 0.00000 1.90274 A2 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88933 A3 1.93027 0.00001 0.00000 0.00003 0.00003 1.93030 A4 1.89414 0.00000 0.00000 0.00000 0.00000 1.89414 A5 1.93647 0.00000 0.00000 -0.00001 -0.00001 1.93646 A6 1.90989 0.00000 0.00000 0.00000 0.00000 1.90989 A7 1.97845 0.00001 0.00000 0.00002 0.00002 1.97847 A8 1.96563 0.00000 0.00000 0.00002 0.00002 1.96565 A9 1.77588 -0.00001 0.00000 -0.00002 -0.00002 1.77585 A10 1.96479 0.00000 0.00000 0.00002 0.00002 1.96482 A11 1.86033 0.00000 0.00000 -0.00003 -0.00003 1.86030 A12 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A13 1.91331 0.00000 0.00000 0.00001 0.00001 1.91331 A14 2.05225 0.00001 0.00000 0.00006 0.00006 2.05231 A15 1.85542 -0.00001 0.00000 -0.00006 -0.00006 1.85536 A16 1.91223 -0.00001 0.00000 0.00000 0.00000 1.91223 A17 1.85844 0.00000 0.00000 -0.00003 -0.00003 1.85842 A18 1.86129 0.00000 0.00000 0.00001 0.00001 1.86130 A19 1.91330 0.00000 0.00000 0.00003 0.00003 1.91334 A20 1.85322 0.00000 0.00000 -0.00004 -0.00004 1.85318 A21 1.99919 0.00001 0.00000 0.00003 0.00003 1.99922 A22 1.85839 0.00000 0.00000 -0.00001 -0.00001 1.85838 A23 1.92576 0.00000 0.00000 0.00003 0.00003 1.92580 A24 1.90747 -0.00001 0.00000 -0.00005 -0.00005 1.90742 A25 1.94227 0.00000 0.00000 -0.00002 -0.00002 1.94225 A26 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A27 1.95987 0.00001 0.00000 0.00005 0.00005 1.95992 A28 1.88132 0.00000 0.00000 -0.00001 -0.00001 1.88131 A29 1.88286 0.00000 0.00000 0.00000 0.00000 1.88286 A30 1.87378 0.00000 0.00000 0.00000 0.00000 1.87377 A31 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A32 1.93205 0.00000 0.00000 0.00001 0.00001 1.93206 A33 1.91988 0.00000 0.00000 0.00000 0.00000 1.91988 A34 1.89614 0.00000 0.00000 -0.00001 -0.00001 1.89613 A35 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A36 1.89406 0.00000 0.00000 -0.00001 -0.00001 1.89405 A37 1.96391 0.00000 0.00000 -0.00001 -0.00001 1.96390 A38 1.80038 0.00000 0.00000 -0.00005 -0.00005 1.80033 A39 2.79519 0.00000 0.00000 -0.00009 -0.00009 2.79510 A40 1.92600 0.00000 0.00000 -0.00001 -0.00001 1.92599 A41 1.76458 0.00000 0.00000 -0.00002 -0.00002 1.76456 D1 -1.22646 0.00000 0.00000 0.00002 0.00002 -1.22643 D2 1.02971 0.00000 0.00000 0.00009 0.00009 1.02980 D3 3.06625 0.00000 0.00000 0.00007 0.00007 3.06631 D4 0.88731 0.00000 0.00000 0.00003 0.00003 0.88734 D5 -3.13971 0.00000 0.00000 0.00009 0.00009 -3.13961 D6 -1.10317 0.00000 0.00000 0.00007 0.00007 -1.10310 D7 2.97690 0.00000 0.00000 0.00002 0.00002 2.97692 D8 -1.05012 0.00000 0.00000 0.00008 0.00008 -1.05003 D9 0.98642 0.00000 0.00000 0.00006 0.00006 0.98648 D10 2.84858 0.00001 0.00000 0.00029 0.00029 2.84886 D11 0.64997 0.00001 0.00000 0.00023 0.00023 0.65020 D12 -1.43242 0.00001 0.00000 0.00023 0.00023 -1.43219 D13 0.59199 0.00000 0.00000 0.00022 0.00022 0.59221 D14 -1.60662 0.00000 0.00000 0.00017 0.00017 -1.60645 D15 2.59418 0.00000 0.00000 0.00016 0.00016 2.59434 D16 -1.49543 0.00000 0.00000 0.00025 0.00025 -1.49518 D17 2.58915 0.00000 0.00000 0.00020 0.00020 2.58934 D18 0.50676 0.00000 0.00000 0.00019 0.00019 0.50695 D19 2.99381 0.00000 0.00000 -0.00009 -0.00009 2.99372 D20 -1.19055 0.00000 0.00000 -0.00009 -0.00009 -1.19065 D21 0.90257 0.00000 0.00000 -0.00009 -0.00009 0.90248 D22 -1.02618 0.00000 0.00000 -0.00003 -0.00003 -1.02621 D23 1.07264 0.00000 0.00000 -0.00003 -0.00003 1.07261 D24 -3.11742 0.00000 0.00000 -0.00003 -0.00003 -3.11745 D25 1.03544 0.00000 0.00000 -0.00007 -0.00007 1.03537 D26 3.13426 0.00000 0.00000 -0.00007 -0.00007 3.13419 D27 -1.05580 0.00000 0.00000 -0.00007 -0.00007 -1.05587 D28 3.10202 0.00000 0.00000 -0.00015 -0.00015 3.10187 D29 1.02543 0.00000 0.00000 -0.00015 -0.00015 1.02529 D30 -1.10067 0.00000 0.00000 -0.00014 -0.00014 -1.10081 D31 -1.02524 0.00000 0.00000 0.00020 0.00020 -1.02504 D32 -3.02621 0.00000 0.00000 0.00022 0.00022 -3.02599 D33 1.15022 0.00001 0.00000 0.00030 0.00030 1.15051 D34 3.05881 0.00000 0.00000 0.00014 0.00014 3.05896 D35 1.05784 0.00000 0.00000 0.00016 0.00016 1.05801 D36 -1.04892 0.00000 0.00000 0.00024 0.00024 -1.04868 D37 1.05404 0.00000 0.00000 0.00017 0.00017 1.05422 D38 -0.94692 0.00000 0.00000 0.00019 0.00019 -0.94673 D39 -3.05368 0.00001 0.00000 0.00026 0.00026 -3.05342 D40 -1.68821 0.00000 0.00000 -0.00019 -0.00019 -1.68840 D41 0.35101 0.00000 0.00000 -0.00022 -0.00022 0.35079 D42 2.39183 -0.00001 0.00000 -0.00023 -0.00023 2.39160 D43 0.89993 0.00000 0.00000 0.00021 0.00021 0.90014 D44 2.98420 0.00000 0.00000 0.00017 0.00017 2.98437 D45 -1.21284 0.00000 0.00000 0.00019 0.00019 -1.21265 D46 3.06879 0.00000 0.00000 0.00030 0.00030 3.06909 D47 -1.13013 0.00000 0.00000 0.00027 0.00027 -1.12987 D48 0.95602 0.00000 0.00000 0.00028 0.00028 0.95630 D49 -1.17658 0.00000 0.00000 0.00027 0.00027 -1.17631 D50 0.90768 0.00000 0.00000 0.00024 0.00024 0.90793 D51 2.99384 0.00000 0.00000 0.00026 0.00026 2.99409 D52 -1.34481 0.00000 0.00000 -0.00040 -0.00040 -1.34522 D53 0.27754 0.00000 0.00000 0.00217 0.00217 0.27971 D54 0.00440 0.00000 0.00000 -0.00206 -0.00206 0.00234 D55 1.04127 0.00000 0.00000 0.00034 0.00034 1.04161 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.878271D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5177 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5462 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5171 -DE/DX = 0.0 ! ! R7 R(5,19) 1.465 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5199 -DE/DX = 0.0 ! ! R10 R(6,22) 1.4492 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5244 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0909 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3538 -DE/DX = 0.0 ! ! R21 R(20,21) 1.1903 -DE/DX = 0.0 ! ! R22 R(21,23) 1.1771 -DE/DX = 0.0 ! ! R23 R(22,23) 1.3561 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0193 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2513 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5966 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5262 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.9518 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4289 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.357 -DE/DX = 0.0 ! ! A8 A(1,5,15) 112.6221 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.7502 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.5744 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5892 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.118 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6244 -DE/DX = 0.0 ! ! A14 A(5,6,8) 117.5852 -DE/DX = 0.0 ! ! A15 A(5,6,22) 106.3079 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.563 -DE/DX = 0.0 ! ! A17 A(7,6,22) 106.481 -DE/DX = 0.0 ! ! A18 A(8,6,22) 106.644 -DE/DX = 0.0 ! ! A19 A(6,8,9) 109.6243 -DE/DX = 0.0 ! ! A20 A(6,8,10) 106.1818 -DE/DX = 0.0 ! ! A21 A(6,8,11) 114.5453 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.4779 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.3381 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.2899 -DE/DX = 0.0 ! ! A25 A(8,11,12) 111.2839 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.0449 -DE/DX = 0.0 ! ! A27 A(8,11,14) 112.2924 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7916 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8801 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.3596 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2742 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6981 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0009 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6409 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6511 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5215 -DE/DX = 0.0 ! ! A37 A(5,19,20) 112.5237 -DE/DX = 0.0 ! ! A38 A(19,20,21) 103.1543 -DE/DX = 0.0 ! ! A39 A(20,21,23) 160.1523 -DE/DX = 0.0 ! ! A40 A(6,22,23) 110.3517 -DE/DX = 0.0 ! ! A41 A(21,23,22) 101.1031 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -70.2708 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.9979 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 175.6829 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.8393 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.892 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -63.2071 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 170.5641 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.1672 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 56.5178 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 163.2114 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 37.2404 -DE/DX = 0.0 ! ! D12 D(1,5,6,22) -82.0714 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 33.9185 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -92.0526 -DE/DX = 0.0 ! ! D15 D(15,5,6,22) 148.6356 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -85.6817 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 148.3473 -DE/DX = 0.0 ! ! D18 D(19,5,6,22) 29.0354 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.5328 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.2137 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 51.7136 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -58.7957 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 61.4578 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.6149 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.3264 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.58 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.4928 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 177.7325 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.7529 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -63.0636 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) -58.7419 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -173.3889 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 65.9027 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) 175.2569 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 60.6099 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) -60.0984 -DE/DX = 0.0 ! ! D37 D(22,6,8,9) 60.3922 -DE/DX = 0.0 ! ! D38 D(22,6,8,10) -54.2548 -DE/DX = 0.0 ! ! D39 D(22,6,8,11) -174.9631 -DE/DX = 0.0 ! ! D40 D(5,6,22,23) -96.7273 -DE/DX = 0.0 ! ! D41 D(7,6,22,23) 20.1116 -DE/DX = 0.0 ! ! D42 D(8,6,22,23) 137.0418 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 51.5622 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) 170.9818 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) -69.4904 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 175.8286 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) -64.7518 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) 54.7759 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -67.4131 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 52.0065 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 171.5343 -DE/DX = 0.0 ! ! D52 D(5,19,20,21) -77.0522 -DE/DX = 0.0 ! ! D53 D(19,20,21,23) 15.9019 -DE/DX = 0.0 ! ! D54 D(20,21,23,22) 0.2521 -DE/DX = 0.0 ! ! 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0.00000366,0.00000703\\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 4 days 17 hours 39 minutes 59.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 15:56:08 2017.