Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496698/Gau-50294.inp" -scrdir="/scratch/9496698/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 50299. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=25-mhhp-15-ts038-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M038 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.18365 0.03636 1.53735 1 0.55109 0.87622 1.84083 1 0.71845 -0.89471 1.8762 1 2.15378 0.12391 2.03735 6 1.38856 0.02904 0.02094 6 0.09005 -0.13263 -0.76756 1 0.22446 0.03966 -1.84088 1 -0.74299 0.9547 -0.44475 6 -0.88213 -1.25097 -0.43704 1 -0.37438 -2.05481 0.1133 1 -1.27787 -1.68209 -1.36259 6 -2.08824 -0.76401 0.41032 1 -2.90206 -1.49636 0.39804 1 -1.79899 -0.54907 1.44521 6 2.13719 1.28891 -0.43346 1 2.31171 1.27513 -1.51784 1 1.5641 2.1941 -0.20154 1 3.1076 1.35259 0.07018 8 2.21055 -1.14325 -0.23154 1 2.4828 -1.13707 -1.16438 8 -2.64026 0.40914 -0.17842 8 -1.69432 1.45381 0.00591 Add virtual bond connecting atoms O22 and H8 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5302 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5277 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5343 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4538 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0953 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5182 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.165 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0986 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.095 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5524 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4239 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0984 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9718 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4213 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.741 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9138 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8478 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.6514 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0769 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5283 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.463 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.787 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 104.5765 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.4102 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.7941 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.5601 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 112.6315 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.6531 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 114.0639 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.6149 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 109.7196 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 112.6607 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.6004 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.3717 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.7026 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.1959 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.8356 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.5089 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.7535 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 104.968 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.3411 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.0752 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.1195 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.1137 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.5954 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.2971 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.5377 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.6619 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.0922 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.2778 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.5299 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 63.3186 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.7296 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.4822 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.6692 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.7174 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.2653 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.8862 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.0656 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 169.8879 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -50.5943 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) 44.8368 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) -175.6454 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) -74.8063 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) 64.7115 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 178.4088 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -61.846 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 58.4464 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -55.0317 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 64.7136 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -174.9941 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 63.5392 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -176.7155 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -56.4232 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -172.1023 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 66.8649 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -53.3157 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -20.6444 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -139.2008 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 100.8197 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 118.3406 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -0.2157 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -120.1952 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 163.967 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -72.9468 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 48.4178 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -73.3028 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 49.7834 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 171.1481 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 42.8303 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 165.9165 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -72.7189 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -69.6105 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 170.9323 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 53.2473 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 53.3027 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183652 0.036356 1.537351 2 1 0 0.551091 0.876219 1.840829 3 1 0 0.718448 -0.894705 1.876200 4 1 0 2.153781 0.123911 2.037347 5 6 0 1.388561 0.029035 0.020944 6 6 0 0.090049 -0.132627 -0.767559 7 1 0 0.224462 0.039655 -1.840883 8 1 0 -0.742987 0.954697 -0.444754 9 6 0 -0.882128 -1.250965 -0.437043 10 1 0 -0.374376 -2.054806 0.113299 11 1 0 -1.277872 -1.682089 -1.362588 12 6 0 -2.088237 -0.764008 0.410319 13 1 0 -2.902063 -1.496361 0.398043 14 1 0 -1.798990 -0.549068 1.445212 15 6 0 2.137189 1.288905 -0.433463 16 1 0 2.311710 1.275126 -1.517841 17 1 0 1.564104 2.194099 -0.201542 18 1 0 3.107600 1.352592 0.070183 19 8 0 2.210551 -1.143245 -0.231543 20 1 0 2.482801 -1.137068 -1.164382 21 8 0 -2.640263 0.409142 -0.178422 22 8 0 -1.694317 1.453805 0.005912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094350 0.000000 3 H 1.094581 1.779166 0.000000 4 H 1.094903 1.781348 1.767407 0.000000 5 C 1.530206 2.175100 2.178146 2.158806 0.000000 6 C 2.556782 2.834434 2.822253 3.491747 1.527745 7 H 3.511769 3.789661 3.864422 4.332440 2.195823 8 H 2.912736 2.627677 3.308007 3.904138 2.370068 9 C 3.134146 3.430412 2.835464 4.150859 2.646541 10 H 2.971251 3.525870 2.376535 3.852317 2.731093 11 H 4.173943 4.489090 3.885230 5.157270 3.457162 12 C 3.551907 3.420929 3.169128 4.629291 3.587291 13 H 4.510023 4.431144 3.956645 5.556452 4.569299 14 H 3.040948 2.776839 2.577345 4.053137 3.538817 15 C 2.522344 2.803287 3.480736 2.731737 1.534341 16 H 3.484432 3.813079 4.331993 3.740267 2.184675 17 H 2.797204 2.633303 3.817441 3.105804 2.183533 18 H 2.754385 3.146086 3.744341 2.507820 2.170097 19 O 2.361137 3.335681 2.594364 2.599379 1.453842 20 H 3.219328 4.100746 3.523751 3.456789 1.990516 21 O 4.207751 3.805296 4.147581 5.289031 4.051623 22 O 3.554880 2.956752 3.851612 4.550077 3.396223 6 7 8 9 10 6 C 0.000000 7 H 1.095341 0.000000 8 H 1.407276 1.929361 0.000000 9 C 1.518239 2.204769 2.210060 0.000000 10 H 2.164803 2.926466 3.082922 1.098567 0.000000 11 H 2.150837 2.334561 2.842738 1.095041 1.770160 12 C 2.555576 3.326013 2.344098 1.552369 2.166033 13 H 3.488715 4.140929 3.373366 2.199483 2.604255 14 H 2.939089 3.903764 2.635986 2.208207 2.463892 15 C 2.514589 2.683278 2.899523 3.945533 4.217501 16 H 2.735045 2.446906 3.253516 4.213058 4.578660 17 H 2.811915 3.020548 2.630197 4.231782 4.680814 18 H 3.466021 3.699792 3.905189 4.791004 4.871999 19 O 2.409396 2.816696 3.629078 3.101370 2.762554 20 H 2.625192 2.634848 3.911400 3.444523 3.261621 21 O 2.845206 3.332709 1.992039 2.431847 3.360117 22 O 2.509778 3.015325 1.165005 2.858608 3.750217 11 12 13 14 15 11 H 0.000000 12 C 2.154707 0.000000 13 H 2.402564 1.094899 0.000000 14 H 3.072302 1.095841 1.791842 0.000000 15 C 4.620900 4.772907 5.817488 4.732977 0.000000 16 H 4.653421 5.218755 6.207671 5.385650 1.098418 17 H 4.944663 4.739659 5.824573 4.641892 1.096171 18 H 5.522181 5.620713 6.658834 5.438901 1.095177 19 O 3.706577 4.362956 5.163322 4.386453 2.441620 20 H 3.805127 4.849046 5.618454 5.048709 2.557154 21 O 2.762536 1.423949 2.007932 2.064484 4.864471 22 O 3.446745 2.288539 3.211837 2.468611 3.860140 16 17 18 19 20 16 H 0.000000 17 H 1.770895 0.000000 18 H 1.777994 1.778862 0.000000 19 O 2.741042 3.399509 2.669258 0.000000 20 H 2.443949 3.587163 2.848321 0.971775 0.000000 21 O 5.202500 4.567637 5.830080 5.093439 5.441385 22 O 4.289755 3.347892 4.803414 4.695641 5.052774 21 22 21 O 0.000000 22 O 1.421307 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183652 0.036356 1.537351 2 1 0 0.551091 0.876219 1.840829 3 1 0 0.718448 -0.894705 1.876200 4 1 0 2.153781 0.123911 2.037347 5 6 0 1.388561 0.029035 0.020944 6 6 0 0.090049 -0.132627 -0.767559 7 1 0 0.224462 0.039655 -1.840883 8 1 0 -0.742987 0.954697 -0.444754 9 6 0 -0.882128 -1.250965 -0.437043 10 1 0 -0.374376 -2.054806 0.113299 11 1 0 -1.277872 -1.682089 -1.362588 12 6 0 -2.088237 -0.764008 0.410319 13 1 0 -2.902063 -1.496361 0.398043 14 1 0 -1.798990 -0.549068 1.445212 15 6 0 2.137189 1.288905 -0.433463 16 1 0 2.311710 1.275126 -1.517841 17 1 0 1.564104 2.194099 -0.201542 18 1 0 3.107600 1.352592 0.070183 19 8 0 2.210551 -1.143245 -0.231543 20 1 0 2.482801 -1.137068 -1.164382 21 8 0 -2.640263 0.409142 -0.178422 22 8 0 -1.694317 1.453805 0.005912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6541960 1.0066988 0.9017360 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.2581561613 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.2427165655 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.48D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001255029 A.U. after 18 cycles NFock= 18 Conv=0.56D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12972131D+03 **** Warning!!: The largest beta MO coefficient is 0.12895126D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.59D-01 8.92D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.67D-03 1.49D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.84D-04 4.62D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.01D-06 4.70D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.57D-08 2.46D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.52D-10 2.42D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-11 2.25D-07. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-13 3.34D-08. 23 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.66D-15 7.42D-09. 14 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 8.89D-15 4.27D-09. 10 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.59D-15 3.79D-09. 10 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 6.27D-15 4.27D-09. 8 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 5.33D-15 3.46D-09. 8 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 5.76D-15 4.13D-09. 8 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 9.42D-15 4.98D-09. 2 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.73D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 575 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.31895 -19.30690 -19.26456 -10.36453 -10.34852 Alpha occ. eigenvalues -- -10.31989 -10.30572 -10.28807 -10.28210 -1.22920 Alpha occ. eigenvalues -- -1.13246 -0.99170 -0.92272 -0.86885 -0.80134 Alpha occ. eigenvalues -- -0.77856 -0.71437 -0.67587 -0.62248 -0.59361 Alpha occ. eigenvalues -- -0.58455 -0.56350 -0.54422 -0.53840 -0.51416 Alpha occ. eigenvalues -- -0.49945 -0.47806 -0.47652 -0.47439 -0.45889 Alpha occ. eigenvalues -- -0.45595 -0.43330 -0.42726 -0.41409 -0.37782 Alpha occ. eigenvalues -- -0.35454 -0.30481 Alpha virt. eigenvalues -- 0.02535 0.03317 0.03593 0.04409 0.04923 Alpha virt. eigenvalues -- 0.05181 0.05744 0.05904 0.06887 0.07371 Alpha virt. eigenvalues -- 0.07676 0.08173 0.08935 0.09662 0.09830 Alpha virt. eigenvalues -- 0.10798 0.11175 0.11743 0.11924 0.12313 Alpha virt. eigenvalues -- 0.12594 0.12943 0.13474 0.13671 0.13911 Alpha virt. eigenvalues -- 0.14390 0.14776 0.15357 0.15896 0.15905 Alpha virt. eigenvalues -- 0.16915 0.17045 0.17500 0.18430 0.19731 Alpha virt. eigenvalues -- 0.19992 0.20190 0.20543 0.21227 0.21653 Alpha virt. eigenvalues -- 0.21965 0.22438 0.22515 0.23478 0.23750 Alpha virt. eigenvalues -- 0.24135 0.24274 0.25027 0.25599 0.26243 Alpha virt. eigenvalues -- 0.26782 0.27094 0.27959 0.28325 0.28568 Alpha virt. eigenvalues -- 0.28982 0.29451 0.29733 0.30171 0.30807 Alpha virt. eigenvalues -- 0.30912 0.31725 0.32052 0.32310 0.33155 Alpha virt. eigenvalues -- 0.33639 0.34225 0.34404 0.35284 0.35842 Alpha virt. eigenvalues -- 0.36086 0.36758 0.37001 0.37323 0.37659 Alpha virt. eigenvalues -- 0.38419 0.39020 0.39060 0.39602 0.39853 Alpha virt. eigenvalues -- 0.40123 0.41187 0.41476 0.41684 0.42205 Alpha virt. eigenvalues -- 0.42782 0.43016 0.43130 0.44137 0.44390 Alpha virt. eigenvalues -- 0.44816 0.45011 0.46177 0.46379 0.46704 Alpha virt. eigenvalues -- 0.47123 0.48028 0.48240 0.48726 0.48836 Alpha virt. eigenvalues -- 0.49455 0.50218 0.50651 0.51393 0.51725 Alpha virt. eigenvalues -- 0.52263 0.52644 0.53155 0.53433 0.54203 Alpha virt. eigenvalues -- 0.54471 0.54747 0.55452 0.56052 0.56398 Alpha virt. eigenvalues -- 0.56926 0.57461 0.57810 0.58371 0.58544 Alpha virt. eigenvalues -- 0.59312 0.60288 0.60613 0.61192 0.61646 Alpha virt. eigenvalues -- 0.61753 0.62119 0.62160 0.63576 0.63783 Alpha virt. eigenvalues -- 0.64925 0.65202 0.65991 0.66562 0.67973 Alpha virt. eigenvalues -- 0.68346 0.68964 0.70083 0.71052 0.71651 Alpha virt. eigenvalues -- 0.72200 0.72816 0.74131 0.74236 0.75382 Alpha virt. eigenvalues -- 0.75687 0.75903 0.76677 0.76979 0.78202 Alpha virt. eigenvalues -- 0.78528 0.79022 0.79698 0.80191 0.81336 Alpha virt. eigenvalues -- 0.81532 0.82362 0.82852 0.83354 0.84323 Alpha virt. eigenvalues -- 0.84529 0.84939 0.85764 0.87054 0.87537 Alpha virt. eigenvalues -- 0.87924 0.89021 0.89245 0.89751 0.90332 Alpha virt. eigenvalues -- 0.91008 0.91339 0.92035 0.93020 0.93070 Alpha virt. eigenvalues -- 0.93460 0.94582 0.95018 0.95462 0.95811 Alpha virt. eigenvalues -- 0.97037 0.97188 0.97739 0.97998 0.98499 Alpha virt. eigenvalues -- 0.98811 1.00547 1.01270 1.01559 1.01980 Alpha virt. eigenvalues -- 1.02441 1.02850 1.03518 1.04276 1.05068 Alpha virt. eigenvalues -- 1.05340 1.06447 1.06800 1.07472 1.07706 Alpha virt. eigenvalues -- 1.09121 1.09674 1.10087 1.10595 1.10803 Alpha virt. eigenvalues -- 1.11596 1.12000 1.13302 1.13907 1.14811 Alpha virt. eigenvalues -- 1.15126 1.16270 1.16792 1.17017 1.17702 Alpha virt. eigenvalues -- 1.18025 1.18589 1.19267 1.20675 1.20980 Alpha virt. eigenvalues -- 1.21713 1.22228 1.23453 1.24136 1.24765 Alpha virt. eigenvalues -- 1.25690 1.27088 1.27234 1.27941 1.28527 Alpha virt. eigenvalues -- 1.29669 1.30249 1.30555 1.31485 1.32511 Alpha virt. eigenvalues -- 1.33430 1.33871 1.34271 1.35354 1.35660 Alpha virt. eigenvalues -- 1.36709 1.37114 1.37848 1.38673 1.39163 Alpha virt. eigenvalues -- 1.40186 1.40698 1.41275 1.41947 1.42779 Alpha virt. eigenvalues -- 1.43413 1.43750 1.45492 1.46086 1.46677 Alpha virt. eigenvalues -- 1.46843 1.47304 1.48711 1.48991 1.50257 Alpha virt. eigenvalues -- 1.50974 1.51619 1.51929 1.52274 1.53400 Alpha virt. eigenvalues -- 1.53499 1.55079 1.55447 1.56106 1.56825 Alpha virt. eigenvalues -- 1.57870 1.58364 1.58611 1.59810 1.60650 Alpha virt. eigenvalues -- 1.61339 1.61895 1.62660 1.63573 1.63989 Alpha virt. eigenvalues -- 1.64646 1.65021 1.65480 1.66623 1.67373 Alpha virt. eigenvalues -- 1.68091 1.68317 1.68818 1.69605 1.69906 Alpha virt. eigenvalues -- 1.70281 1.71994 1.72260 1.72929 1.73612 Alpha virt. eigenvalues -- 1.74134 1.75442 1.76403 1.76670 1.77326 Alpha virt. eigenvalues -- 1.77424 1.78159 1.79450 1.80061 1.80734 Alpha virt. eigenvalues -- 1.81341 1.82066 1.82912 1.83136 1.84725 Alpha virt. eigenvalues -- 1.84870 1.85698 1.87091 1.88407 1.88797 Alpha virt. eigenvalues -- 1.89623 1.90442 1.91348 1.92064 1.92617 Alpha virt. eigenvalues -- 1.93513 1.94180 1.95175 1.95666 1.97065 Alpha virt. eigenvalues -- 1.98174 1.98934 1.99695 2.00929 2.01529 Alpha virt. eigenvalues -- 2.03484 2.03560 2.04453 2.05553 2.06439 Alpha virt. eigenvalues -- 2.07228 2.07377 2.09072 2.10965 2.11518 Alpha virt. eigenvalues -- 2.12853 2.13214 2.13791 2.14963 2.15970 Alpha virt. eigenvalues -- 2.18083 2.18658 2.20319 2.21432 2.22092 Alpha virt. eigenvalues -- 2.22365 2.23907 2.25445 2.25507 2.26518 Alpha virt. eigenvalues -- 2.27944 2.28686 2.29626 2.30628 2.32122 Alpha virt. eigenvalues -- 2.32921 2.34429 2.36433 2.37240 2.37646 Alpha virt. eigenvalues -- 2.40119 2.40397 2.41868 2.42320 2.43297 Alpha virt. eigenvalues -- 2.45247 2.46916 2.49610 2.50064 2.51748 Alpha virt. eigenvalues -- 2.52578 2.53031 2.55169 2.56522 2.57930 Alpha virt. eigenvalues -- 2.59012 2.60390 2.63077 2.63801 2.65494 Alpha virt. eigenvalues -- 2.67250 2.69906 2.71870 2.72732 2.74455 Alpha virt. eigenvalues -- 2.77697 2.78865 2.79864 2.82884 2.83167 Alpha virt. eigenvalues -- 2.85934 2.87235 2.88045 2.90129 2.90879 Alpha virt. eigenvalues -- 2.93775 2.94881 2.97583 2.98329 3.00246 Alpha virt. eigenvalues -- 3.04167 3.04622 3.06043 3.07979 3.09171 Alpha virt. eigenvalues -- 3.10567 3.14294 3.15239 3.17415 3.20661 Alpha virt. eigenvalues -- 3.21374 3.25353 3.25715 3.27815 3.29256 Alpha virt. eigenvalues -- 3.30781 3.32338 3.33853 3.35715 3.37284 Alpha virt. eigenvalues -- 3.38326 3.39090 3.41435 3.41864 3.42516 Alpha virt. eigenvalues -- 3.44200 3.46230 3.47219 3.49626 3.50622 Alpha virt. eigenvalues -- 3.51455 3.51718 3.52928 3.53578 3.54521 Alpha virt. eigenvalues -- 3.55067 3.55807 3.57582 3.57630 3.58557 Alpha virt. eigenvalues -- 3.60163 3.60970 3.62933 3.64648 3.64977 Alpha virt. eigenvalues -- 3.65671 3.67618 3.67973 3.69253 3.69683 Alpha virt. eigenvalues -- 3.70254 3.72175 3.73403 3.74042 3.75840 Alpha virt. eigenvalues -- 3.76292 3.77413 3.78370 3.80256 3.80717 Alpha virt. eigenvalues -- 3.81829 3.82727 3.84097 3.85325 3.85814 Alpha virt. eigenvalues -- 3.87543 3.88003 3.89730 3.90477 3.91233 Alpha virt. eigenvalues -- 3.92354 3.92650 3.95126 3.95902 3.96790 Alpha virt. eigenvalues -- 3.97340 3.97952 3.99564 4.00019 4.03088 Alpha virt. eigenvalues -- 4.04332 4.04811 4.06038 4.07161 4.08008 Alpha virt. eigenvalues -- 4.09369 4.11175 4.11475 4.12484 4.13918 Alpha virt. eigenvalues -- 4.15035 4.16280 4.16753 4.17327 4.18793 Alpha virt. eigenvalues -- 4.21765 4.22332 4.22916 4.24270 4.26589 Alpha virt. eigenvalues -- 4.27219 4.27461 4.30492 4.30683 4.32639 Alpha virt. eigenvalues -- 4.33287 4.35746 4.37159 4.38131 4.39378 Alpha virt. eigenvalues -- 4.41056 4.42125 4.43789 4.44642 4.46216 Alpha virt. eigenvalues -- 4.46577 4.48619 4.49911 4.50657 4.52563 Alpha virt. eigenvalues -- 4.53128 4.55106 4.55995 4.57631 4.58512 Alpha virt. eigenvalues -- 4.60175 4.62080 4.63389 4.65468 4.66206 Alpha virt. eigenvalues -- 4.67295 4.68155 4.70396 4.71633 4.73041 Alpha virt. eigenvalues -- 4.74345 4.74807 4.75563 4.76193 4.78357 Alpha virt. eigenvalues -- 4.78993 4.81988 4.83431 4.84401 4.88108 Alpha virt. eigenvalues -- 4.88633 4.90354 4.92525 4.93398 4.93793 Alpha virt. eigenvalues -- 4.95696 4.97302 4.98058 4.98758 5.00503 Alpha virt. eigenvalues -- 5.02060 5.02990 5.04923 5.05457 5.07456 Alpha virt. eigenvalues -- 5.10256 5.10725 5.10904 5.12237 5.13909 Alpha virt. eigenvalues -- 5.15356 5.16163 5.17403 5.19251 5.19899 Alpha virt. eigenvalues -- 5.20864 5.21890 5.25363 5.26592 5.27894 Alpha virt. eigenvalues -- 5.30178 5.30569 5.32638 5.34078 5.35741 Alpha virt. eigenvalues -- 5.36765 5.37793 5.39229 5.40697 5.42501 Alpha virt. eigenvalues -- 5.44423 5.44879 5.45714 5.50096 5.51435 Alpha virt. eigenvalues -- 5.52703 5.55234 5.55873 5.56366 5.58113 Alpha virt. eigenvalues -- 5.61397 5.66054 5.67463 5.71114 5.76301 Alpha virt. eigenvalues -- 5.77141 5.79881 5.84795 5.86797 5.87428 Alpha virt. eigenvalues -- 5.89798 5.93110 5.94225 5.96200 5.98144 Alpha virt. eigenvalues -- 6.01488 6.02542 6.05052 6.06652 6.12224 Alpha virt. eigenvalues -- 6.13349 6.19902 6.26784 6.33104 6.36444 Alpha virt. eigenvalues -- 6.44750 6.46010 6.52636 6.55774 6.57505 Alpha virt. eigenvalues -- 6.58148 6.59213 6.62813 6.65470 6.66461 Alpha virt. eigenvalues -- 6.67526 6.69404 6.72520 6.74166 6.74581 Alpha virt. eigenvalues -- 6.78888 6.80177 6.88640 6.94770 6.96981 Alpha virt. eigenvalues -- 7.00437 7.01396 7.02338 7.04651 7.08098 Alpha virt. eigenvalues -- 7.13510 7.14221 7.21549 7.24411 7.29126 Alpha virt. eigenvalues -- 7.34479 7.37106 7.47008 7.50836 7.57127 Alpha virt. eigenvalues -- 7.65123 7.77890 7.91429 7.93060 8.03217 Alpha virt. eigenvalues -- 8.29024 8.41715 14.08942 14.61669 16.31390 Alpha virt. eigenvalues -- 17.20055 17.44798 17.72780 18.13141 18.65879 Alpha virt. eigenvalues -- 19.34730 Beta occ. eigenvalues -- -19.31731 -19.29753 -19.26316 -10.36485 -10.34792 Beta occ. eigenvalues -- -10.31203 -10.30589 -10.28804 -10.28205 -1.21788 Beta occ. eigenvalues -- -1.12884 -0.97471 -0.91272 -0.86559 -0.80055 Beta occ. eigenvalues -- -0.76670 -0.70873 -0.66774 -0.61026 -0.58911 Beta occ. eigenvalues -- -0.57800 -0.55959 -0.53682 -0.53341 -0.51055 Beta occ. eigenvalues -- -0.48809 -0.47451 -0.46924 -0.46530 -0.45589 Beta occ. eigenvalues -- -0.44494 -0.42988 -0.41551 -0.40234 -0.37063 Beta occ. eigenvalues -- -0.33780 Beta virt. eigenvalues -- -0.04681 0.02607 0.03441 0.03653 0.04495 Beta virt. eigenvalues -- 0.04978 0.05246 0.05876 0.06007 0.06952 Beta virt. eigenvalues -- 0.07416 0.07762 0.08322 0.09007 0.09759 Beta virt. eigenvalues -- 0.10113 0.10913 0.11234 0.11850 0.12033 Beta virt. eigenvalues -- 0.12451 0.12702 0.13081 0.13619 0.13709 Beta virt. eigenvalues -- 0.13989 0.14477 0.14967 0.15467 0.15970 Beta virt. eigenvalues -- 0.16034 0.17028 0.17135 0.17600 0.18538 Beta virt. eigenvalues -- 0.19855 0.20070 0.20383 0.20639 0.21373 Beta virt. eigenvalues -- 0.21937 0.22076 0.22540 0.22669 0.23696 Beta virt. eigenvalues -- 0.24101 0.24373 0.24417 0.25114 0.25785 Beta virt. eigenvalues -- 0.26435 0.26876 0.27184 0.28117 0.28431 Beta virt. eigenvalues -- 0.28693 0.29195 0.29545 0.29842 0.30339 Beta virt. eigenvalues -- 0.30959 0.31046 0.31884 0.32178 0.32357 Beta virt. eigenvalues -- 0.33246 0.33913 0.34436 0.34546 0.35443 Beta virt. eigenvalues -- 0.35932 0.36354 0.36817 0.37114 0.37667 Beta virt. eigenvalues -- 0.37863 0.38494 0.39106 0.39182 0.39662 Beta virt. eigenvalues -- 0.40010 0.40240 0.41220 0.41622 0.41804 Beta virt. eigenvalues -- 0.42568 0.42912 0.43140 0.43323 0.44201 Beta virt. eigenvalues -- 0.44829 0.44905 0.45227 0.46260 0.46526 Beta virt. eigenvalues -- 0.46803 0.47193 0.48079 0.48341 0.48755 Beta virt. eigenvalues -- 0.49038 0.49566 0.50334 0.50930 0.51528 Beta virt. eigenvalues -- 0.51788 0.52382 0.52728 0.53213 0.53484 Beta virt. eigenvalues -- 0.54307 0.54550 0.54853 0.55564 0.56382 Beta virt. eigenvalues -- 0.56512 0.57029 0.57552 0.57986 0.58583 Beta virt. eigenvalues -- 0.58669 0.59384 0.60418 0.60729 0.61272 Beta virt. eigenvalues -- 0.61765 0.61812 0.62202 0.62274 0.63725 Beta virt. eigenvalues -- 0.64008 0.65124 0.65270 0.66090 0.66676 Beta virt. eigenvalues -- 0.68094 0.68457 0.69046 0.70195 0.71101 Beta virt. eigenvalues -- 0.71703 0.72300 0.72874 0.74208 0.74341 Beta virt. eigenvalues -- 0.75472 0.75757 0.75986 0.76750 0.77164 Beta virt. eigenvalues -- 0.78296 0.78618 0.79103 0.79772 0.80246 Beta virt. eigenvalues -- 0.81492 0.81638 0.82403 0.83012 0.83451 Beta virt. eigenvalues -- 0.84376 0.84606 0.85015 0.85828 0.87155 Beta virt. eigenvalues -- 0.87586 0.87968 0.89097 0.89288 0.89869 Beta virt. eigenvalues -- 0.90388 0.91088 0.91406 0.92111 0.93136 Beta virt. eigenvalues -- 0.93278 0.93502 0.94653 0.95139 0.95576 Beta virt. eigenvalues -- 0.95862 0.97104 0.97248 0.97806 0.98120 Beta virt. eigenvalues -- 0.98604 0.98887 1.00687 1.01361 1.01689 Beta virt. eigenvalues -- 1.02090 1.02528 1.03060 1.03634 1.04402 Beta virt. eigenvalues -- 1.05311 1.05410 1.06559 1.07020 1.07647 Beta virt. eigenvalues -- 1.07842 1.09220 1.09806 1.10151 1.10688 Beta virt. eigenvalues -- 1.10844 1.11617 1.12077 1.13360 1.13954 Beta virt. eigenvalues -- 1.14871 1.15170 1.16353 1.16917 1.17062 Beta virt. eigenvalues -- 1.17787 1.18141 1.18795 1.19303 1.20826 Beta virt. eigenvalues -- 1.21048 1.21773 1.22315 1.23519 1.24221 Beta virt. eigenvalues -- 1.24814 1.25736 1.27137 1.27340 1.27964 Beta virt. eigenvalues -- 1.28649 1.29780 1.30339 1.30607 1.31529 Beta virt. eigenvalues -- 1.32638 1.33521 1.33969 1.34320 1.35420 Beta virt. eigenvalues -- 1.35737 1.36765 1.37158 1.37887 1.38761 Beta virt. eigenvalues -- 1.39252 1.40325 1.40754 1.41414 1.42071 Beta virt. eigenvalues -- 1.42865 1.43488 1.43820 1.45555 1.46211 Beta virt. eigenvalues -- 1.46800 1.46930 1.47365 1.48793 1.49086 Beta virt. eigenvalues -- 1.50378 1.51046 1.51737 1.52025 1.52366 Beta virt. eigenvalues -- 1.53579 1.53653 1.55240 1.55521 1.56242 Beta virt. eigenvalues -- 1.56906 1.58009 1.58424 1.58718 1.59865 Beta virt. eigenvalues -- 1.60788 1.61371 1.62050 1.62803 1.63732 Beta virt. eigenvalues -- 1.64179 1.64739 1.65243 1.65611 1.66924 Beta virt. eigenvalues -- 1.67398 1.68249 1.68436 1.68897 1.69743 Beta virt. eigenvalues -- 1.70047 1.70387 1.72146 1.72350 1.73027 Beta virt. eigenvalues -- 1.74002 1.74355 1.75627 1.76522 1.76818 Beta virt. eigenvalues -- 1.77491 1.77541 1.78280 1.79541 1.80256 Beta virt. eigenvalues -- 1.81084 1.81586 1.82202 1.83024 1.83287 Beta virt. eigenvalues -- 1.84875 1.85098 1.85838 1.87348 1.88510 Beta virt. eigenvalues -- 1.88911 1.89773 1.90559 1.91507 1.92254 Beta virt. eigenvalues -- 1.92806 1.93684 1.94368 1.95391 1.95761 Beta virt. eigenvalues -- 1.97315 1.98288 1.99133 1.99835 2.01048 Beta virt. eigenvalues -- 2.01604 2.03628 2.03701 2.04531 2.05871 Beta virt. eigenvalues -- 2.06533 2.07333 2.07544 2.09329 2.11176 Beta virt. eigenvalues -- 2.11735 2.13004 2.13427 2.13972 2.15190 Beta virt. eigenvalues -- 2.16369 2.18216 2.18843 2.20451 2.21639 Beta virt. eigenvalues -- 2.22217 2.22542 2.24199 2.25662 2.25734 Beta virt. eigenvalues -- 2.26706 2.28162 2.28853 2.29759 2.30955 Beta virt. eigenvalues -- 2.32362 2.33122 2.34647 2.36671 2.37510 Beta virt. eigenvalues -- 2.37851 2.40244 2.40638 2.42166 2.42500 Beta virt. eigenvalues -- 2.43554 2.45521 2.47124 2.50047 2.50337 Beta virt. eigenvalues -- 2.52061 2.52765 2.53397 2.55487 2.57007 Beta virt. eigenvalues -- 2.58232 2.59229 2.60703 2.63325 2.64045 Beta virt. eigenvalues -- 2.65634 2.67563 2.70155 2.72125 2.73009 Beta virt. eigenvalues -- 2.74671 2.77927 2.79139 2.80104 2.83096 Beta virt. eigenvalues -- 2.83507 2.86128 2.87522 2.88244 2.90321 Beta virt. eigenvalues -- 2.91153 2.93989 2.95192 2.97870 2.98715 Beta virt. eigenvalues -- 3.00594 3.04481 3.04806 3.06354 3.08292 Beta virt. eigenvalues -- 3.09600 3.10917 3.14594 3.15584 3.17665 Beta virt. eigenvalues -- 3.20890 3.21727 3.25807 3.25992 3.28200 Beta virt. eigenvalues -- 3.29550 3.31007 3.32534 3.34189 3.35830 Beta virt. eigenvalues -- 3.37455 3.38553 3.39474 3.41646 3.41953 Beta virt. eigenvalues -- 3.42740 3.44665 3.46490 3.47375 3.49754 Beta virt. eigenvalues -- 3.50974 3.51725 3.51968 3.53103 3.53713 Beta virt. eigenvalues -- 3.55055 3.55465 3.56008 3.57764 3.57819 Beta virt. eigenvalues -- 3.58693 3.60440 3.61109 3.63380 3.64878 Beta virt. eigenvalues -- 3.65319 3.66104 3.67769 3.68202 3.69424 Beta virt. eigenvalues -- 3.70001 3.70487 3.72404 3.73660 3.74471 Beta virt. eigenvalues -- 3.76082 3.76490 3.77641 3.78451 3.80452 Beta virt. eigenvalues -- 3.80991 3.82019 3.83103 3.84375 3.85492 Beta virt. eigenvalues -- 3.86097 3.87954 3.88244 3.89968 3.90828 Beta virt. eigenvalues -- 3.91518 3.92602 3.92979 3.95247 3.96350 Beta virt. eigenvalues -- 3.97093 3.97920 3.98244 3.99777 4.00288 Beta virt. eigenvalues -- 4.03590 4.04688 4.05079 4.06239 4.07365 Beta virt. eigenvalues -- 4.08230 4.09691 4.11648 4.11762 4.12605 Beta virt. eigenvalues -- 4.14209 4.15191 4.16500 4.16979 4.17702 Beta virt. eigenvalues -- 4.19194 4.22098 4.22647 4.23079 4.24645 Beta virt. eigenvalues -- 4.26748 4.27459 4.28055 4.30656 4.30870 Beta virt. eigenvalues -- 4.32800 4.33748 4.36033 4.37382 4.38371 Beta virt. eigenvalues -- 4.39626 4.41243 4.42320 4.44090 4.44936 Beta virt. eigenvalues -- 4.46359 4.46708 4.48734 4.50147 4.50855 Beta virt. eigenvalues -- 4.52602 4.53229 4.55268 4.56242 4.57881 Beta virt. eigenvalues -- 4.58662 4.60234 4.62198 4.63677 4.65670 Beta virt. eigenvalues -- 4.66386 4.67505 4.68376 4.70476 4.71804 Beta virt. eigenvalues -- 4.73404 4.74536 4.75120 4.75873 4.76374 Beta virt. eigenvalues -- 4.78568 4.79330 4.82170 4.83574 4.84704 Beta virt. eigenvalues -- 4.88272 4.88979 4.90576 4.92812 4.93584 Beta virt. eigenvalues -- 4.94037 4.95783 4.97478 4.98563 4.98976 Beta virt. eigenvalues -- 5.00628 5.02236 5.03159 5.05001 5.05546 Beta virt. eigenvalues -- 5.07727 5.10343 5.10908 5.11013 5.12378 Beta virt. eigenvalues -- 5.14056 5.15531 5.16445 5.17492 5.19466 Beta virt. eigenvalues -- 5.20347 5.21186 5.22015 5.25555 5.26730 Beta virt. eigenvalues -- 5.28107 5.30403 5.30703 5.32798 5.34193 Beta virt. eigenvalues -- 5.35849 5.37044 5.37917 5.39432 5.40831 Beta virt. eigenvalues -- 5.42754 5.44626 5.45028 5.45954 5.50355 Beta virt. eigenvalues -- 5.51625 5.53031 5.55376 5.56237 5.56616 Beta virt. eigenvalues -- 5.58498 5.61611 5.66513 5.67786 5.71364 Beta virt. eigenvalues -- 5.76710 5.77813 5.80570 5.85219 5.86856 Beta virt. eigenvalues -- 5.87459 5.90078 5.93312 5.94380 5.96392 Beta virt. eigenvalues -- 5.98232 6.01659 6.02674 6.05382 6.06721 Beta virt. eigenvalues -- 6.12346 6.13549 6.20286 6.27441 6.33557 Beta virt. eigenvalues -- 6.37560 6.44992 6.46805 6.53157 6.55978 Beta virt. eigenvalues -- 6.57680 6.58729 6.59478 6.63442 6.65727 Beta virt. eigenvalues -- 6.66742 6.67815 6.69691 6.73319 6.74622 Beta virt. eigenvalues -- 6.75180 6.79313 6.80386 6.90368 6.95250 Beta virt. eigenvalues -- 6.97611 7.00896 7.02140 7.02657 7.05545 Beta virt. eigenvalues -- 7.09703 7.14119 7.14843 7.21995 7.26312 Beta virt. eigenvalues -- 7.30545 7.34985 7.38024 7.48433 7.51503 Beta virt. eigenvalues -- 7.58718 7.65436 7.79211 7.92803 7.93630 Beta virt. eigenvalues -- 8.05014 8.29264 8.42232 14.09992 14.62093 Beta virt. eigenvalues -- 16.31632 17.20171 17.44966 17.73053 18.13353 Beta virt. eigenvalues -- 18.65968 19.35210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.707324 0.363308 0.359307 0.571878 -0.643270 -0.086643 2 H 0.363308 0.384811 0.002684 -0.013489 -0.009361 -0.002098 3 H 0.359307 0.002684 0.419932 -0.040080 -0.002781 -0.065799 4 H 0.571878 -0.013489 -0.040080 0.529137 -0.179021 -0.000375 5 C -0.643270 -0.009361 -0.002781 -0.179021 5.957798 0.028451 6 C -0.086643 -0.002098 -0.065799 -0.000375 0.028451 7.086666 7 H 0.062078 0.014805 0.002946 0.004582 -0.169691 0.240492 8 H 0.005669 -0.024645 -0.010881 0.003142 0.054812 -0.096087 9 C -0.045160 0.002042 0.002252 0.001632 0.048246 -0.329925 10 H 0.004889 -0.000479 0.001399 0.001288 -0.031664 0.085028 11 H -0.004877 -0.001765 0.000167 -0.000387 -0.022947 -0.179056 12 C -0.004216 0.014748 -0.002829 -0.000886 -0.056689 0.135552 13 H 0.000294 0.001147 0.000663 0.000207 0.001258 0.024885 14 H 0.020176 -0.016186 0.002028 0.002497 -0.013077 -0.052426 15 C -0.084316 -0.048024 0.029612 -0.020627 -0.431621 0.017923 16 H 0.009121 -0.002405 0.001704 -0.000695 -0.066194 -0.026283 17 H -0.015712 -0.003446 0.003638 -0.001104 -0.015605 -0.023877 18 H -0.040842 -0.002404 -0.001744 -0.009889 -0.021516 0.006301 19 O 0.039686 -0.000695 0.020230 0.009315 -0.573822 0.073366 20 H -0.023733 0.000898 -0.004742 0.000554 0.021882 -0.017900 21 O 0.002483 -0.003697 0.001157 -0.000383 0.000374 0.063522 22 O 0.000810 0.013420 -0.000350 0.002521 0.020362 -0.182404 7 8 9 10 11 12 1 C 0.062078 0.005669 -0.045160 0.004889 -0.004877 -0.004216 2 H 0.014805 -0.024645 0.002042 -0.000479 -0.001765 0.014748 3 H 0.002946 -0.010881 0.002252 0.001399 0.000167 -0.002829 4 H 0.004582 0.003142 0.001632 0.001288 -0.000387 -0.000886 5 C -0.169691 0.054812 0.048246 -0.031664 -0.022947 -0.056689 6 C 0.240492 -0.096087 -0.329925 0.085028 -0.179056 0.135552 7 H 1.253951 -0.342594 -0.244980 0.003046 -0.094833 0.016577 8 H -0.342594 0.813495 0.048618 -0.005446 0.047307 -0.046608 9 C -0.244980 0.048618 6.164479 0.356476 0.495655 -0.046061 10 H 0.003046 -0.005446 0.356476 0.394384 -0.069610 0.014958 11 H -0.094833 0.047307 0.495655 -0.069610 0.748003 -0.078063 12 C 0.016577 -0.046608 -0.046061 0.014958 -0.078063 5.599936 13 H 0.011214 -0.010341 -0.115007 0.009682 -0.063338 0.436492 14 H -0.008172 0.030280 0.049280 -0.017253 0.043931 0.241984 15 C -0.097698 -0.022084 -0.035330 -0.009118 0.008256 0.011205 16 H -0.041032 0.016155 0.006622 -0.000231 0.000631 0.000807 17 H 0.009916 -0.042827 0.006237 -0.000380 0.000734 0.001957 18 H 0.000256 0.000072 -0.004686 -0.001110 0.000340 0.000241 19 O 0.008490 -0.000635 0.033521 0.017612 0.005444 -0.000768 20 H 0.000646 -0.001005 0.016298 -0.003603 0.003938 0.003582 21 O 0.023663 -0.012534 0.047491 0.003510 -0.047377 -0.092099 22 O -0.068119 -0.024028 0.020574 0.000607 0.011425 -0.005672 13 14 15 16 17 18 1 C 0.000294 0.020176 -0.084316 0.009121 -0.015712 -0.040842 2 H 0.001147 -0.016186 -0.048024 -0.002405 -0.003446 -0.002404 3 H 0.000663 0.002028 0.029612 0.001704 0.003638 -0.001744 4 H 0.000207 0.002497 -0.020627 -0.000695 -0.001104 -0.009889 5 C 0.001258 -0.013077 -0.431621 -0.066194 -0.015605 -0.021516 6 C 0.024885 -0.052426 0.017923 -0.026283 -0.023877 0.006301 7 H 0.011214 -0.008172 -0.097698 -0.041032 0.009916 0.000256 8 H -0.010341 0.030280 -0.022084 0.016155 -0.042827 0.000072 9 C -0.115007 0.049280 -0.035330 0.006622 0.006237 -0.004686 10 H 0.009682 -0.017253 -0.009118 -0.000231 -0.000380 -0.001110 11 H -0.063338 0.043931 0.008256 0.000631 0.000734 0.000340 12 C 0.436492 0.241984 0.011205 0.000807 0.001957 0.000241 13 H 0.548878 -0.105699 0.000892 0.000328 0.000081 -0.000047 14 H -0.105699 0.494985 0.007110 0.000127 -0.000023 0.000105 15 C 0.000892 0.007110 6.846588 0.450437 0.419049 0.451481 16 H 0.000328 0.000127 0.450437 0.385348 0.004912 -0.010753 17 H 0.000081 -0.000023 0.419049 0.004912 0.370134 -0.006945 18 H -0.000047 0.000105 0.451481 -0.010753 -0.006945 0.398524 19 O 0.000805 -0.000707 0.016949 0.008505 -0.003231 -0.005699 20 H -0.000024 0.000740 0.010329 0.002157 -0.003001 0.009219 21 O 0.016367 0.001453 -0.004296 0.000001 -0.000510 -0.000135 22 O -0.003810 0.007080 -0.001067 0.001281 0.004811 0.000557 19 20 21 22 1 C 0.039686 -0.023733 0.002483 0.000810 2 H -0.000695 0.000898 -0.003697 0.013420 3 H 0.020230 -0.004742 0.001157 -0.000350 4 H 0.009315 0.000554 -0.000383 0.002521 5 C -0.573822 0.021882 0.000374 0.020362 6 C 0.073366 -0.017900 0.063522 -0.182404 7 H 0.008490 0.000646 0.023663 -0.068119 8 H -0.000635 -0.001005 -0.012534 -0.024028 9 C 0.033521 0.016298 0.047491 0.020574 10 H 0.017612 -0.003603 0.003510 0.000607 11 H 0.005444 0.003938 -0.047377 0.011425 12 C -0.000768 0.003582 -0.092099 -0.005672 13 H 0.000805 -0.000024 0.016367 -0.003810 14 H -0.000707 0.000740 0.001453 0.007080 15 C 0.016949 0.010329 -0.004296 -0.001067 16 H 0.008505 0.002157 0.000001 0.001281 17 H -0.003231 -0.003001 -0.000510 0.004811 18 H -0.005699 0.009219 -0.000135 0.000557 19 O 9.104997 0.127621 -0.000183 -0.001284 20 H 0.127621 0.695269 -0.000077 -0.000470 21 O -0.000183 -0.000077 8.659386 -0.233461 22 O -0.001284 -0.000470 -0.233461 8.942635 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015299 0.003324 -0.000240 -0.001027 -0.003991 0.011095 2 H 0.003324 0.009847 -0.000858 -0.004320 -0.004187 0.017734 3 H -0.000240 -0.000858 -0.002349 0.000796 0.000971 0.002700 4 H -0.001027 -0.004320 0.000796 0.003301 -0.001539 -0.002327 5 C -0.003991 -0.004187 0.000971 -0.001539 -0.001775 -0.006453 6 C 0.011095 0.017734 0.002700 -0.002327 -0.006453 1.001233 7 H 0.002159 0.002492 0.000181 -0.001198 -0.001171 0.100702 8 H -0.007418 -0.007937 0.000010 0.003057 0.002495 -0.172305 9 C 0.000578 -0.001759 0.000667 -0.000559 0.018152 -0.147739 10 H 0.000108 -0.000568 -0.000089 0.000333 0.002050 -0.004623 11 H 0.000687 0.000198 0.000204 -0.000075 -0.001636 -0.010526 12 C 0.002167 0.002317 -0.001035 -0.000052 -0.004073 0.058979 13 H -0.000401 -0.000186 -0.000170 0.000020 0.000531 -0.001310 14 H -0.001342 -0.000916 0.000315 0.000059 0.000143 -0.009879 15 C -0.005532 -0.003304 -0.000811 0.001091 -0.001337 0.000280 16 H 0.000297 -0.000603 -0.000102 0.000631 -0.002156 -0.002965 17 H 0.001220 0.000665 -0.000041 -0.000477 -0.000661 0.001328 18 H -0.001698 0.000282 0.000050 -0.000914 0.002517 0.001134 19 O -0.002958 -0.001729 -0.000167 0.002928 -0.009647 -0.011231 20 H 0.001588 0.000715 0.000319 -0.000603 -0.005641 -0.011098 21 O 0.000990 0.001153 -0.000108 -0.000102 0.001044 0.032367 22 O -0.005489 -0.007305 0.000006 0.000656 0.001019 -0.150849 7 8 9 10 11 12 1 C 0.002159 -0.007418 0.000578 0.000108 0.000687 0.002167 2 H 0.002492 -0.007937 -0.001759 -0.000568 0.000198 0.002317 3 H 0.000181 0.000010 0.000667 -0.000089 0.000204 -0.001035 4 H -0.001198 0.003057 -0.000559 0.000333 -0.000075 -0.000052 5 C -0.001171 0.002495 0.018152 0.002050 -0.001636 -0.004073 6 C 0.100702 -0.172305 -0.147739 -0.004623 -0.010526 0.058979 7 H -0.040629 -0.019107 -0.002466 0.001220 0.003904 0.001408 8 H -0.019107 -0.045352 0.041545 0.000202 -0.002798 -0.018656 9 C -0.002466 0.041545 0.025844 0.006435 0.011557 -0.026411 10 H 0.001220 0.000202 0.006435 0.011810 0.000343 -0.001180 11 H 0.003904 -0.002798 0.011557 0.000343 0.002492 -0.003554 12 C 0.001408 -0.018656 -0.026411 -0.001180 -0.003554 0.066512 13 H -0.001171 0.001481 0.000780 0.000459 -0.000620 0.000027 14 H -0.001338 0.005103 0.006503 -0.000428 -0.000496 -0.002740 15 C -0.006056 0.009520 -0.000415 0.000135 -0.000112 -0.000858 16 H -0.003456 0.004133 0.000379 0.000072 -0.000070 -0.000305 17 H 0.000675 -0.000218 -0.000208 -0.000068 0.000122 0.000502 18 H 0.000522 -0.000988 -0.000006 -0.000003 -0.000005 -0.000082 19 O 0.000849 0.000770 0.000218 -0.000041 0.000208 0.000445 20 H 0.004269 -0.003092 0.002008 -0.000215 0.000252 0.000099 21 O 0.007575 -0.014937 -0.008724 0.000259 0.000059 -0.011699 22 O -0.024140 0.038673 0.031204 0.001399 0.000330 -0.012477 13 14 15 16 17 18 1 C -0.000401 -0.001342 -0.005532 0.000297 0.001220 -0.001698 2 H -0.000186 -0.000916 -0.003304 -0.000603 0.000665 0.000282 3 H -0.000170 0.000315 -0.000811 -0.000102 -0.000041 0.000050 4 H 0.000020 0.000059 0.001091 0.000631 -0.000477 -0.000914 5 C 0.000531 0.000143 -0.001337 -0.002156 -0.000661 0.002517 6 C -0.001310 -0.009879 0.000280 -0.002965 0.001328 0.001134 7 H -0.001171 -0.001338 -0.006056 -0.003456 0.000675 0.000522 8 H 0.001481 0.005103 0.009520 0.004133 -0.000218 -0.000988 9 C 0.000780 0.006503 -0.000415 0.000379 -0.000208 -0.000006 10 H 0.000459 -0.000428 0.000135 0.000072 -0.000068 -0.000003 11 H -0.000620 -0.000496 -0.000112 -0.000070 0.000122 -0.000005 12 C 0.000027 -0.002740 -0.000858 -0.000305 0.000502 -0.000082 13 H -0.004012 0.000982 0.000042 0.000000 -0.000036 0.000005 14 H 0.000982 -0.001192 0.000312 0.000054 -0.000053 0.000012 15 C 0.000042 0.000312 0.008343 0.000279 0.000089 -0.000781 16 H 0.000000 0.000054 0.000279 0.003719 -0.000373 -0.002734 17 H -0.000036 -0.000053 0.000089 -0.000373 0.001566 -0.000292 18 H 0.000005 0.000012 -0.000781 -0.002734 -0.000292 0.005847 19 O -0.000058 0.000134 0.002051 0.001963 -0.000194 -0.001984 20 H -0.000013 -0.000024 -0.000740 -0.000992 0.000643 0.000463 21 O -0.000007 -0.002170 -0.000814 -0.000278 0.000279 -0.000005 22 O 0.000845 0.004287 0.003539 0.001298 -0.001356 0.000028 19 20 21 22 1 C -0.002958 0.001588 0.000990 -0.005489 2 H -0.001729 0.000715 0.001153 -0.007305 3 H -0.000167 0.000319 -0.000108 0.000006 4 H 0.002928 -0.000603 -0.000102 0.000656 5 C -0.009647 -0.005641 0.001044 0.001019 6 C -0.011231 -0.011098 0.032367 -0.150849 7 H 0.000849 0.004269 0.007575 -0.024140 8 H 0.000770 -0.003092 -0.014937 0.038673 9 C 0.000218 0.002008 -0.008724 0.031204 10 H -0.000041 -0.000215 0.000259 0.001399 11 H 0.000208 0.000252 0.000059 0.000330 12 C 0.000445 0.000099 -0.011699 -0.012477 13 H -0.000058 -0.000013 -0.000007 0.000845 14 H 0.000134 -0.000024 -0.002170 0.004287 15 C 0.002051 -0.000740 -0.000814 0.003539 16 H 0.001963 -0.000992 -0.000278 0.001298 17 H -0.000194 0.000643 0.000279 -0.001356 18 H -0.001984 0.000463 -0.000005 0.000028 19 O 0.071456 0.001714 -0.000033 0.000001 20 H 0.001714 0.000176 0.000151 -0.000462 21 O -0.000033 0.000151 0.082619 -0.031931 22 O 0.000001 -0.000462 -0.031931 0.488413 Mulliken charges and spin densities: 1 2 1 C -1.198256 0.009415 2 H 0.330832 0.005057 3 H 0.281486 0.000251 4 H 0.140183 -0.000322 5 C 2.104074 -0.015346 6 C -0.699312 0.696248 7 H 0.414456 0.025225 8 H 0.620166 -0.185818 9 C -0.478274 -0.042417 10 H 0.246017 0.017610 11 H 0.196421 0.000464 12 C -0.144145 0.049335 13 H 0.245073 -0.002813 14 H 0.311770 -0.002673 15 C -1.515650 0.004923 16 H 0.259457 -0.001209 17 H 0.295193 0.003114 18 H 0.238675 0.001367 19 O -0.879515 0.054696 20 H 0.161424 -0.010484 21 O -0.424655 0.055688 22 O -0.505419 0.337688 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.445755 0.014400 5 C 2.104074 -0.015346 6 C -0.284856 0.721473 9 C -0.035836 -0.024342 12 C 0.412698 0.043849 15 C -0.722325 0.008195 19 O -0.718092 0.044212 21 O -0.424655 0.055688 22 O 0.114747 0.151870 APT charges: 1 1 C -2.119161 2 H 0.457317 3 H 0.475259 4 H 0.753081 5 C 1.764944 6 C -1.109208 7 H 0.658448 8 H 0.524090 9 C -1.012535 10 H 0.568220 11 H 0.627332 12 C -0.989129 13 H 0.830123 14 H 0.492890 15 C -2.589706 16 H 0.672583 17 H 0.408121 18 H 0.875340 19 O -1.184256 20 H 0.725238 21 O -0.435105 22 O -0.393884 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.433505 5 C 1.764944 6 C -0.450760 9 C 0.183016 12 C 0.333884 15 C -0.633662 19 O -0.459017 21 O -0.435105 22 O 0.130205 Electronic spatial extent (au): = 1402.4676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6992 Y= -1.5676 Z= -0.7534 Tot= 2.4315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.6528 YY= -58.8667 ZZ= -52.6458 XY= 9.2243 XZ= -4.2463 YZ= 1.1964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9310 YY= -1.1449 ZZ= 5.0760 XY= 9.2243 XZ= -4.2463 YZ= 1.1964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0121 YYY= -1.5384 ZZZ= -6.2285 XYY= -3.7609 XXY= -9.0595 XXZ= -3.7140 XZZ= 4.2028 YZZ= -3.2823 YYZ= -1.4063 XYZ= 3.9198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1156.2993 YYYY= -397.4073 ZZZZ= -259.1915 XXXY= 28.1177 XXXZ= -31.1243 YYYX= -2.7113 YYYZ= 4.0653 ZZZX= -10.8303 ZZZY= 5.3142 XXYY= -260.8745 XXZZ= -215.2315 YYZZ= -107.2721 XXYZ= 13.6778 YYXZ= -5.5833 ZZXY= -11.1153 N-N= 5.042427165655D+02 E-N=-2.088491163322D+03 KE= 4.589465947128D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.486 -3.769 103.356 -4.610 1.528 92.653 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00215 2.41829 0.86290 0.80665 2 H(1) 0.00001 0.04110 0.01466 0.01371 3 H(1) -0.00012 -0.55359 -0.19754 -0.18466 4 H(1) 0.00003 0.12557 0.04481 0.04189 5 C(13) -0.00251 -2.82438 -1.00781 -0.94211 6 C(13) 0.06468 72.71447 25.94633 24.25493 7 H(1) -0.00471 -21.06615 -7.51693 -7.02691 8 H(1) -0.02495 -111.53037 -39.79681 -37.20253 9 C(13) -0.00547 -6.15191 -2.19516 -2.05206 10 H(1) 0.01231 55.01029 19.62904 18.34946 11 H(1) 0.00159 7.09083 2.53018 2.36525 12 C(13) 0.00784 8.80871 3.14317 2.93827 13 H(1) -0.00050 -2.21580 -0.79065 -0.73911 14 H(1) 0.00045 2.00885 0.71681 0.67008 15 C(13) 0.00026 0.29710 0.10601 0.09910 16 H(1) -0.00007 -0.29494 -0.10524 -0.09838 17 H(1) 0.00038 1.68610 0.60164 0.56242 18 H(1) -0.00005 -0.21165 -0.07552 -0.07060 19 O(17) 0.01134 -6.87535 -2.45330 -2.29337 20 H(1) -0.00082 -3.65755 -1.30511 -1.22003 21 O(17) 0.01788 -10.83706 -3.86693 -3.61486 22 O(17) 0.02654 -16.09123 -5.74175 -5.36746 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000802 -0.005977 0.006779 2 Atom -0.001844 -0.004096 0.005941 3 Atom -0.002332 -0.002445 0.004777 4 Atom 0.000811 -0.002235 0.001423 5 Atom 0.005976 -0.007987 0.002012 6 Atom -0.042722 0.341634 -0.298911 7 Atom -0.031891 -0.014233 0.046124 8 Atom 0.069559 0.011233 -0.080792 9 Atom -0.009597 0.026881 -0.017284 10 Atom -0.004810 0.006807 -0.001997 11 Atom -0.000701 0.005317 -0.004616 12 Atom 0.029351 -0.007410 -0.021941 13 Atom 0.002213 0.003055 -0.005267 14 Atom -0.003241 -0.002045 0.005285 15 Atom 0.009189 -0.002807 -0.006383 16 Atom 0.004685 -0.001281 -0.003404 17 Atom 0.002522 0.002606 -0.005127 18 Atom 0.003180 -0.001092 -0.002089 19 Atom 0.155782 -0.077182 -0.078600 20 Atom 0.005699 -0.009617 0.003918 21 Atom 0.100151 -0.142955 0.042804 22 Atom 0.507489 -0.218060 -0.289429 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001757 0.008272 -0.000757 2 Atom -0.000273 0.004569 0.002735 3 Atom -0.001594 0.002815 -0.003001 4 Atom -0.000119 0.003190 0.000476 5 Atom 0.005919 0.012278 0.002843 6 Atom -0.488179 -0.157547 0.231636 7 Atom -0.019106 -0.012926 -0.012727 8 Atom -0.138013 -0.074301 0.057032 9 Atom -0.011395 -0.008519 0.009672 10 Atom 0.001587 0.000984 -0.005915 11 Atom 0.005761 0.003520 0.004103 12 Atom -0.028085 -0.032723 0.012243 13 Atom 0.005829 -0.002390 -0.001359 14 Atom 0.000669 -0.003019 -0.004777 15 Atom 0.004998 -0.000451 0.001527 16 Atom 0.004239 -0.003109 -0.001497 17 Atom 0.005879 0.001134 0.001768 18 Atom 0.002066 0.001418 0.000717 19 Atom -0.120877 0.106438 -0.044110 20 Atom -0.006105 -0.007983 0.000654 21 Atom -0.142285 -0.268473 0.074659 22 Atom -0.867494 -0.812428 0.557095 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0072 -0.963 -0.344 -0.321 0.6259 0.7054 -0.3327 1 C(13) Bbb -0.0050 -0.677 -0.242 -0.226 -0.5605 0.7034 0.4371 Bcc 0.0122 1.641 0.585 0.547 0.5423 -0.0871 0.8356 Baa -0.0057 -3.015 -1.076 -1.006 0.5158 0.7658 -0.3840 2 H(1) Bbb -0.0029 -1.521 -0.543 -0.507 0.7614 -0.6153 -0.2044 Bcc 0.0085 4.536 1.619 1.513 0.3928 0.1869 0.9004 Baa -0.0040 -2.132 -0.761 -0.711 0.6375 0.7682 0.0582 3 H(1) Bbb -0.0030 -1.581 -0.564 -0.527 0.6983 -0.5442 -0.4649 Bcc 0.0070 3.713 1.325 1.238 0.3255 -0.3371 0.8834 Baa -0.0026 -1.378 -0.492 -0.460 0.4501 0.7712 -0.4501 4 H(1) Bbb -0.0018 -0.934 -0.333 -0.312 -0.5904 0.6352 0.4980 Bcc 0.0043 2.312 0.825 0.771 0.6700 0.0415 0.7412 Baa -0.0107 -1.437 -0.513 -0.479 -0.5193 0.7906 0.3246 5 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 -0.4113 -0.5641 0.7160 Bcc 0.0180 2.414 0.861 0.805 0.7491 0.2383 0.6181 Baa -0.3752 -50.349 -17.966 -16.795 0.8042 0.5838 -0.1116 6 C(13) Bbb -0.3738 -50.158 -17.898 -16.731 0.2399 -0.1470 0.9596 Bcc 0.7490 100.507 35.863 33.526 -0.5438 0.7985 0.2583 Baa -0.0475 -25.336 -9.040 -8.451 0.8192 0.5422 0.1868 7 H(1) Bbb -0.0023 -1.210 -0.432 -0.403 -0.5613 0.8249 0.0670 Bcc 0.0498 26.545 9.472 8.855 -0.1178 -0.1598 0.9801 Baa -0.1113 -59.395 -21.194 -19.812 0.3679 -0.0183 0.9297 8 H(1) Bbb -0.1001 -53.429 -19.065 -17.822 0.5614 0.8014 -0.2064 Bcc 0.2115 112.824 40.258 37.634 0.7413 -0.5979 -0.3051 Baa -0.0229 -3.071 -1.096 -1.024 0.5077 -0.0509 0.8600 9 C(13) Bbb -0.0100 -1.342 -0.479 -0.448 0.8095 0.3697 -0.4560 Bcc 0.0329 4.413 1.575 1.472 -0.2947 0.9278 0.2289 Baa -0.0065 -3.474 -1.240 -1.159 0.6954 -0.3593 -0.6223 10 H(1) Bbb -0.0033 -1.779 -0.635 -0.593 0.7154 0.2651 0.6464 Bcc 0.0098 5.252 1.874 1.752 0.0673 0.8948 -0.4414 Baa -0.0067 -3.601 -1.285 -1.201 -0.4256 -0.1025 0.8991 11 H(1) Bbb -0.0039 -2.094 -0.747 -0.698 0.7504 -0.5953 0.2873 Bcc 0.0107 5.695 2.032 1.900 0.5058 0.7969 0.3303 Baa -0.0380 -5.093 -1.817 -1.699 0.4585 0.0664 0.8862 12 C(13) Bbb -0.0214 -2.867 -1.023 -0.956 0.3435 0.9065 -0.2456 Bcc 0.0593 7.961 2.841 2.655 0.8196 -0.4170 -0.3929 Baa -0.0060 -3.195 -1.140 -1.066 0.3219 -0.0656 0.9445 13 H(1) Bbb -0.0030 -1.588 -0.567 -0.530 -0.6600 0.6997 0.2735 Bcc 0.0090 4.782 1.706 1.595 0.6788 0.7115 -0.1819 Baa -0.0049 -2.640 -0.942 -0.881 0.5906 0.6503 0.4779 14 H(1) Bbb -0.0035 -1.852 -0.661 -0.618 0.7672 -0.6361 -0.0825 Bcc 0.0084 4.492 1.603 1.498 -0.2503 -0.4153 0.8746 Baa -0.0073 -0.982 -0.350 -0.328 0.1684 -0.4783 0.8619 15 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 -0.2965 0.8093 0.5070 Bcc 0.0110 1.476 0.527 0.492 0.9401 0.3409 0.0055 Baa -0.0045 -2.381 -0.850 -0.794 0.3030 0.0443 0.9520 16 H(1) Bbb -0.0035 -1.852 -0.661 -0.618 -0.4303 0.8977 0.0952 Bcc 0.0079 4.234 1.511 1.412 0.8503 0.4384 -0.2911 Baa -0.0055 -2.944 -1.051 -0.982 0.0373 -0.2382 0.9705 17 H(1) Bbb -0.0032 -1.723 -0.615 -0.575 0.7198 -0.6672 -0.1914 Bcc 0.0087 4.667 1.665 1.557 0.6931 0.7057 0.1466 Baa -0.0025 -1.336 -0.477 -0.446 -0.1312 -0.2896 0.9481 18 H(1) Bbb -0.0019 -1.013 -0.361 -0.338 -0.4184 0.8832 0.2118 Bcc 0.0044 2.349 0.838 0.783 0.8987 0.3689 0.2371 Baa -0.1287 9.311 3.322 3.106 0.4202 0.9020 -0.0986 19 O(17) Bbb -0.1192 8.622 3.077 2.876 -0.2639 0.2255 0.9378 Bcc 0.2478 -17.933 -6.399 -5.982 0.8682 -0.3681 0.3328 Baa -0.0121 -6.438 -2.297 -2.148 0.3821 0.9113 0.1535 20 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.5300 -0.3522 0.7714 Bcc 0.0139 7.433 2.652 2.479 0.7570 -0.2134 -0.6175 Baa -0.2320 16.789 5.991 5.600 0.6311 0.6363 0.4437 21 O(17) Bbb -0.1554 11.245 4.012 3.751 -0.2733 0.7177 -0.6405 Bcc 0.3874 -28.034 -10.003 -9.351 0.7259 -0.2830 -0.6268 Baa -0.8120 58.756 20.965 19.599 -0.0171 -0.6972 0.7166 22 O(17) Bbb -0.7868 56.935 20.316 18.992 0.6761 0.5199 0.5220 Bcc 1.5988 -115.691 -41.281 -38.590 0.7366 -0.4935 -0.4625 --------------------------------------------------------------------------------- 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 -0.000561703 0.000274335 -0.001234152 2 1 0.001543609 -0.002553991 -0.001656465 3 1 0.001056320 0.002759836 -0.001702807 4 1 -0.003185158 -0.000175435 -0.002285970 5 6 0.003961943 -0.004607595 -0.000315203 6 6 0.000629161 -0.003914546 0.000007773 7 1 -0.000384338 -0.000104490 0.004006584 8 1 -0.009736659 0.005023804 0.004945528 9 6 -0.000389069 0.001047616 0.000755659 10 1 -0.001155440 0.003363029 -0.001619845 11 1 0.001568573 0.002059241 0.003316135 12 6 -0.000866127 0.006043964 -0.004147045 13 1 0.003290530 0.002015365 -0.000028802 14 1 0.000228437 -0.000690910 -0.002966809 15 6 -0.000802810 -0.000297749 0.000054566 16 1 -0.000941279 -0.000639888 0.003771879 17 1 0.001293383 -0.003542638 -0.000484670 18 1 -0.003617572 -0.000738103 -0.001384774 19 8 -0.002156653 0.007367681 -0.010017133 20 1 -0.004057956 0.000735561 0.011824045 21 8 0.013828623 0.003406734 0.005432802 22 8 0.000454184 -0.016831821 -0.006271297 ------------------------------------------------------------------- Cartesian Forces: Max 0.016831821 RMS 0.004412613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015028818 RMS 0.003532722 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21381 0.00220 0.00288 0.00306 0.00368 Eigenvalues --- 0.00629 0.01263 0.02440 0.03170 0.03938 Eigenvalues --- 0.04105 0.04367 0.04408 0.04446 0.04493 Eigenvalues --- 0.04588 0.04839 0.06535 0.07042 0.07407 Eigenvalues --- 0.07866 0.09241 0.09819 0.10803 0.11443 Eigenvalues --- 0.11982 0.12376 0.12747 0.13067 0.14186 Eigenvalues --- 0.14816 0.15707 0.17711 0.18859 0.19054 Eigenvalues --- 0.20143 0.22391 0.23627 0.24947 0.26918 Eigenvalues --- 0.27201 0.27550 0.29194 0.30854 0.32429 Eigenvalues --- 0.32460 0.32861 0.33045 0.33112 0.33185 Eigenvalues --- 0.33218 0.33422 0.33496 0.33898 0.33964 Eigenvalues --- 0.34306 0.48806 0.49460 0.66826 1.36473 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93460 0.16011 0.14468 0.11664 0.07909 D32 D46 A26 A16 D36 1 0.06653 0.06527 -0.06029 -0.05619 0.05421 RFO step: Lambda0=2.730632620D-04 Lambda=-3.74450615D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04861218 RMS(Int)= 0.00048701 Iteration 2 RMS(Cart)= 0.00063596 RMS(Int)= 0.00003639 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06802 -0.00331 0.00000 -0.01020 -0.01020 2.05783 R2 2.06846 -0.00332 0.00000 -0.00970 -0.00970 2.05876 R3 2.06907 -0.00388 0.00000 -0.01105 -0.01105 2.05801 R4 2.89167 -0.00666 0.00000 -0.01715 -0.01715 2.87452 R5 2.88702 -0.00827 0.00000 -0.01373 -0.01373 2.87329 R6 2.89948 -0.00685 0.00000 -0.01812 -0.01812 2.88136 R7 2.74736 -0.01036 0.00000 -0.03839 -0.03839 2.70897 R8 2.06989 -0.00399 0.00000 -0.01105 -0.01105 2.05884 R9 2.86906 -0.00876 0.00000 -0.02334 -0.02334 2.84571 R10 2.20154 -0.01202 0.00000 0.01960 0.01960 2.22114 R11 2.07599 -0.00381 0.00000 -0.01099 -0.01099 2.06500 R12 2.06933 -0.00418 0.00000 -0.01236 -0.01236 2.05697 R13 2.93355 -0.00757 0.00000 -0.01873 -0.01873 2.91482 R14 2.06906 -0.00379 0.00000 -0.01122 -0.01122 2.05784 R15 2.07084 -0.00288 0.00000 -0.00803 -0.00803 2.06281 R16 2.69087 -0.01038 0.00000 -0.02830 -0.02830 2.66258 R17 2.07571 -0.00386 0.00000 -0.01124 -0.01124 2.06447 R18 2.07146 -0.00370 0.00000 -0.01113 -0.01113 2.06034 R19 2.06958 -0.00389 0.00000 -0.01103 -0.01103 2.05856 R20 1.83639 -0.01248 0.00000 -0.02535 -0.02535 1.81104 R21 2.68588 -0.01503 0.00000 -0.06631 -0.06631 2.61957 A1 1.89789 0.00054 0.00000 0.00106 0.00105 1.89894 A2 1.90090 0.00074 0.00000 0.00382 0.00382 1.90472 A3 1.93466 -0.00085 0.00000 -0.00431 -0.00431 1.93035 A4 1.87887 0.00077 0.00000 0.00260 0.00261 1.88148 A5 1.93866 -0.00071 0.00000 -0.00238 -0.00239 1.93627 A6 1.91163 -0.00041 0.00000 -0.00046 -0.00046 1.91117 A7 1.98030 -0.00189 0.00000 -0.01391 -0.01403 1.96628 A8 1.93360 0.00069 0.00000 -0.00370 -0.00388 1.92971 A9 1.82520 0.00081 0.00000 0.01116 0.01121 1.83642 A10 1.92702 0.00030 0.00000 -0.00844 -0.00859 1.91844 A11 1.88136 0.00034 0.00000 0.01059 0.01067 1.89203 A12 1.91218 -0.00020 0.00000 0.00659 0.00661 1.91879 A13 1.96579 0.00169 0.00000 0.00072 0.00071 1.96651 A14 2.10579 -0.00348 0.00000 -0.01612 -0.01614 2.08965 A15 1.99079 0.00175 0.00000 0.00761 0.00756 1.99835 A16 1.93059 0.00127 0.00000 -0.00249 -0.00257 1.92802 A17 1.91497 0.00081 0.00000 0.00755 0.00758 1.92255 A18 1.96630 -0.00460 0.00000 -0.01447 -0.01450 1.95180 A19 1.87798 -0.00027 0.00000 0.00440 0.00439 1.88237 A20 1.89144 0.00083 0.00000 -0.00093 -0.00101 1.89043 A21 1.87976 0.00214 0.00000 0.00691 0.00694 1.88671 A22 1.94074 -0.00003 0.00000 -0.00075 -0.00076 1.93998 A23 1.95190 -0.00061 0.00000 -0.01056 -0.01058 1.94132 A24 1.91129 -0.00162 0.00000 -0.00371 -0.00372 1.90757 A25 1.91556 0.00035 0.00000 0.00084 0.00080 1.91636 A26 1.83204 0.00148 0.00000 0.01162 0.01161 1.84365 A27 1.90836 0.00056 0.00000 0.00403 0.00399 1.91235 A28 1.93863 -0.00075 0.00000 -0.00461 -0.00462 1.93401 A29 1.93940 -0.00093 0.00000 -0.00524 -0.00525 1.93415 A30 1.92185 -0.00058 0.00000 -0.00110 -0.00110 1.92074 A31 1.87789 0.00084 0.00000 0.00411 0.00409 1.88199 A32 1.89014 0.00075 0.00000 0.00374 0.00374 1.89388 A33 1.89434 0.00077 0.00000 0.00361 0.00361 1.89795 A34 1.89651 -0.00183 0.00000 -0.00113 -0.00113 1.89538 A35 1.86911 -0.00338 0.00000 0.00696 0.00696 1.87608 A36 1.75018 -0.00001 0.00000 0.00684 0.00684 1.75702 D1 -1.07390 0.00034 0.00000 0.02335 0.02331 -1.05059 D2 1.10512 -0.00017 0.00000 -0.00146 -0.00144 1.10368 D3 -3.11942 0.00040 0.00000 0.01081 0.01082 -3.10860 D4 1.03816 -0.00003 0.00000 0.02016 0.02013 1.05829 D5 -3.06601 -0.00054 0.00000 -0.00465 -0.00462 -3.07063 D6 -1.00736 0.00003 0.00000 0.00762 0.00764 -0.99972 D7 3.11132 0.00022 0.00000 0.02162 0.02158 3.13290 D8 -0.99285 -0.00029 0.00000 -0.00319 -0.00317 -0.99602 D9 1.06580 0.00028 0.00000 0.00908 0.00910 1.07489 D10 2.96510 -0.00043 0.00000 0.01090 0.01095 2.97605 D11 -0.88304 0.00039 0.00000 0.00385 0.00393 -0.87911 D12 0.78255 -0.00014 0.00000 0.03305 0.03297 0.81552 D13 -3.06559 0.00068 0.00000 0.02599 0.02596 -3.03964 D14 -1.30562 -0.00028 0.00000 0.02348 0.02346 -1.28216 D15 1.12943 0.00054 0.00000 0.01643 0.01644 1.14587 D16 3.11382 0.00100 0.00000 0.00894 0.00893 3.12276 D17 -1.07942 0.00094 0.00000 0.00757 0.00757 -1.07185 D18 1.02008 0.00092 0.00000 0.00796 0.00796 1.02804 D19 -0.96048 -0.00073 0.00000 -0.01826 -0.01826 -0.97874 D20 1.12947 -0.00079 0.00000 -0.01963 -0.01962 1.10984 D21 -3.05422 -0.00081 0.00000 -0.01924 -0.01923 -3.07346 D22 1.10897 -0.00025 0.00000 -0.00632 -0.00632 1.10264 D23 -3.08427 -0.00031 0.00000 -0.00769 -0.00769 -3.09196 D24 -0.98477 -0.00033 0.00000 -0.00730 -0.00730 -0.99207 D25 -3.00375 -0.00096 0.00000 -0.01080 -0.01078 -3.01453 D26 1.16701 0.00064 0.00000 -0.00583 -0.00586 1.16116 D27 -0.93053 0.00019 0.00000 -0.00577 -0.00577 -0.93631 D28 -0.36031 -0.00041 0.00000 -0.02852 -0.02852 -0.38884 D29 -2.42951 -0.00136 0.00000 -0.03711 -0.03711 -2.46662 D30 1.75964 -0.00163 0.00000 -0.04159 -0.04155 1.71809 D31 2.06543 0.00035 0.00000 -0.03840 -0.03843 2.02700 D32 -0.00377 -0.00060 0.00000 -0.04699 -0.04702 -0.05078 D33 -2.09780 -0.00086 0.00000 -0.05147 -0.05146 -2.14926 D34 2.86176 0.00012 0.00000 0.01606 0.01604 2.87780 D35 -1.27316 0.00011 0.00000 0.00897 0.00894 -1.26422 D36 0.84505 -0.00069 0.00000 0.00456 0.00456 0.84961 D37 -1.27937 -0.00072 0.00000 0.00264 0.00264 -1.27673 D38 0.86888 -0.00073 0.00000 -0.00446 -0.00445 0.86443 D39 2.98710 -0.00153 0.00000 -0.00886 -0.00884 2.97826 D40 0.74753 0.00052 0.00000 0.01096 0.01096 0.75849 D41 2.89579 0.00051 0.00000 0.00387 0.00387 2.89966 D42 -1.26918 -0.00030 0.00000 -0.00054 -0.00052 -1.26970 D43 -1.21493 0.00033 0.00000 0.00170 0.00171 -1.21323 D44 2.98333 0.00036 0.00000 -0.00202 -0.00199 2.98134 D45 0.92934 -0.00111 0.00000 -0.01120 -0.01123 0.91811 D46 0.93031 -0.00072 0.00000 -0.00166 -0.00166 0.92865 Item Value Threshold Converged? Maximum Force 0.015029 0.000450 NO RMS Force 0.003533 0.000300 NO Maximum Displacement 0.191964 0.001800 NO RMS Displacement 0.048698 0.001200 NO Predicted change in Energy=-1.788322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133025 0.026842 1.512471 2 1 0 0.482376 0.854751 1.790037 3 1 0 0.673812 -0.905460 1.839327 4 1 0 2.083929 0.130079 2.033202 5 6 0 1.374941 0.016462 0.010738 6 6 0 0.090602 -0.137384 -0.788429 7 1 0 0.239124 0.019385 -1.856304 8 1 0 -0.691867 0.924164 -0.469442 9 6 0 -0.872946 -1.243370 -0.447750 10 1 0 -0.359331 -2.046659 0.086130 11 1 0 -1.296758 -1.664986 -1.357399 12 6 0 -2.034509 -0.740770 0.433920 13 1 0 -2.851261 -1.460685 0.455733 14 1 0 -1.697407 -0.533106 1.451177 15 6 0 2.107918 1.281361 -0.422433 16 1 0 2.300656 1.269310 -1.497700 17 1 0 1.514692 2.168557 -0.199533 18 1 0 3.061313 1.357658 0.098993 19 8 0 2.198110 -1.132227 -0.229892 20 1 0 2.475592 -1.122652 -1.147151 21 8 0 -2.575740 0.430442 -0.132244 22 8 0 -1.633506 1.436888 0.012166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088954 0.000000 3 H 1.089449 1.771276 0.000000 4 H 1.089053 1.774613 1.760215 0.000000 5 C 1.521129 2.159932 2.164547 2.146144 0.000000 6 C 2.531355 2.790395 2.799138 3.465038 1.520481 7 H 3.485364 3.748708 3.834317 4.306253 2.185391 8 H 2.839613 2.547334 3.247002 3.820843 2.307854 9 C 3.078932 3.353610 2.781612 4.096900 2.617323 10 H 2.925916 3.468422 2.333114 3.807728 2.696266 11 H 4.123383 4.406898 3.831330 5.113461 3.440500 12 C 3.433041 3.274057 3.055699 4.503067 3.518072 13 H 4.382233 4.272557 3.827368 5.419874 4.498973 14 H 2.885939 2.606229 2.431458 3.882920 3.437471 15 C 2.503615 2.778382 3.457514 2.712225 1.524750 16 H 3.459511 3.779843 4.302557 3.716461 2.168400 17 H 2.768315 2.598105 3.783333 3.076447 2.166854 18 H 2.736291 3.124654 3.721644 2.490662 2.156490 19 O 2.348121 3.312392 2.580034 2.593848 1.433526 20 H 3.193338 4.063263 3.494659 3.440549 1.962071 21 O 4.077122 3.636932 4.028811 5.147027 3.974884 22 O 3.448599 2.824299 3.761492 4.428505 3.326914 6 7 8 9 10 6 C 0.000000 7 H 1.089492 0.000000 8 H 1.356796 1.899672 0.000000 9 C 1.505885 2.194373 2.175194 0.000000 10 H 2.147702 2.898230 3.040565 1.092749 0.000000 11 H 2.140575 2.333441 2.803223 1.088503 1.763015 12 C 2.524739 3.315474 2.321800 1.542459 2.152330 13 H 3.457400 4.133594 3.347601 2.185689 2.586443 14 H 2.892992 3.872315 2.612188 2.188638 2.438164 15 C 2.493262 2.672258 2.822871 3.906464 4.173928 16 H 2.714073 2.437380 3.183022 4.181830 4.536485 17 H 2.773481 2.998484 2.547601 4.171771 4.621863 18 H 3.442063 3.684958 3.820655 4.747912 4.826008 19 O 2.396511 2.794468 3.555010 3.080779 2.734330 20 H 2.605304 2.609394 3.831650 3.422928 3.226695 21 O 2.803995 3.326381 1.976472 2.408465 3.331094 22 O 2.468164 3.001206 1.175378 2.823784 3.709999 11 12 13 14 15 11 H 0.000000 12 C 2.146457 0.000000 13 H 2.397011 1.088961 0.000000 14 H 3.054467 1.091592 1.784009 0.000000 15 C 4.598581 4.688503 5.734409 4.613372 0.000000 16 H 4.644476 5.154147 6.149066 5.284797 1.092471 17 H 4.892950 4.632740 5.715095 4.510145 1.090283 18 H 5.500022 5.521140 6.559638 5.296113 1.089343 19 O 3.710688 4.302203 5.106281 4.284856 2.422935 20 H 3.816930 4.794437 5.573048 4.951040 2.537652 21 O 2.743651 1.408975 1.999497 2.051126 4.769164 22 O 3.407452 2.254079 3.174209 2.440432 3.769790 16 17 18 19 20 16 H 0.000000 17 H 1.763979 0.000000 18 H 1.770828 1.771641 0.000000 19 O 2.717578 3.370928 2.655714 0.000000 20 H 2.423833 3.557157 2.836879 0.958359 0.000000 21 O 5.132972 4.444908 5.717480 5.024054 5.381273 22 O 4.217274 3.239029 4.696290 4.619548 4.977945 21 22 21 O 0.000000 22 O 1.386215 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108456 0.040919 1.520786 2 1 0 0.451973 0.868447 1.785455 3 1 0 0.649257 -0.890632 1.849796 4 1 0 2.053532 0.151516 2.050536 5 6 0 1.365956 0.020335 0.021752 6 6 0 0.090533 -0.144160 -0.789481 7 1 0 0.249545 0.005261 -1.856899 8 1 0 -0.699036 0.916819 -0.486494 9 6 0 -0.872484 -1.251151 -0.450573 10 1 0 -0.361526 -2.048568 0.094540 11 1 0 -1.285319 -1.681042 -1.361396 12 6 0 -2.044933 -0.746345 0.415287 13 1 0 -2.859256 -1.469092 0.434004 14 1 0 -1.719144 -0.529923 1.434403 15 6 0 2.098801 1.284698 -0.413204 16 1 0 2.302713 1.265412 -1.486303 17 1 0 1.500090 2.171318 -0.203045 18 1 0 3.046459 1.368370 0.117466 19 8 0 2.195727 -1.127051 -0.201817 20 1 0 2.482663 -1.123230 -1.116205 21 8 0 -2.584503 0.418643 -0.165126 22 8 0 -1.647464 1.429604 -0.018466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6989543 1.0440425 0.9341364 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7214959913 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7057139211 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.40D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002436 0.003538 -0.000254 Ang= 0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002933057 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000085623 0.000003657 0.000179761 2 1 -0.000012461 -0.000033458 -0.000006182 3 1 0.000143083 0.000001688 0.000007642 4 1 0.000030021 0.000051475 -0.000006097 5 6 -0.000203844 0.000169996 0.000125686 6 6 0.000253768 0.000079018 -0.000276683 7 1 0.000259681 -0.000300408 -0.000036940 8 1 0.000042510 0.000194312 -0.000148963 9 6 -0.000091845 -0.000160256 0.000159415 10 1 0.000017047 -0.000098254 -0.000140681 11 1 -0.000126551 0.000101968 -0.000039039 12 6 -0.000021585 -0.000473505 0.000345522 13 1 0.000010737 -0.000052082 0.000038368 14 1 -0.000122706 -0.000022149 -0.000098676 15 6 0.000012016 0.000154072 0.000033712 16 1 0.000022913 -0.000020837 -0.000019923 17 1 -0.000010647 0.000014812 -0.000022065 18 1 0.000007127 0.000014655 0.000033779 19 8 0.000249437 -0.000404383 0.000339271 20 1 0.000112763 -0.000049116 -0.000492018 21 8 -0.000964544 -0.000608313 -0.000351479 22 8 0.000307456 0.001437109 0.000375589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437109 RMS 0.000285021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002182907 RMS 0.000459449 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.21132 -0.00012 0.00247 0.00304 0.00359 Eigenvalues --- 0.00618 0.01255 0.02425 0.03173 0.03938 Eigenvalues --- 0.04114 0.04367 0.04410 0.04446 0.04495 Eigenvalues --- 0.04588 0.04838 0.06535 0.07041 0.07424 Eigenvalues --- 0.07877 0.09239 0.09822 0.10810 0.11443 Eigenvalues --- 0.11983 0.12374 0.12755 0.13066 0.14189 Eigenvalues --- 0.14816 0.15707 0.17710 0.18877 0.19075 Eigenvalues --- 0.20226 0.22409 0.23807 0.24938 0.26928 Eigenvalues --- 0.27197 0.27550 0.29356 0.30967 0.32432 Eigenvalues --- 0.32461 0.32879 0.33044 0.33110 0.33187 Eigenvalues --- 0.33218 0.33421 0.33497 0.33897 0.33976 Eigenvalues --- 0.34680 0.48810 0.49548 0.66824 1.37517 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93668 -0.15271 -0.14404 -0.11364 -0.07844 D46 D32 A26 A16 D36 1 -0.06491 -0.06209 0.05888 0.05561 -0.05450 RFO step: Lambda0=6.233726279D-06 Lambda=-3.92497538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14512316 RMS(Int)= 0.01886584 Iteration 2 RMS(Cart)= 0.02811514 RMS(Int)= 0.00039105 Iteration 3 RMS(Cart)= 0.00047479 RMS(Int)= 0.00008730 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 -0.00002 0.00000 -0.00076 -0.00076 2.05707 R2 2.05876 -0.00006 0.00000 -0.00142 -0.00142 2.05734 R3 2.05801 0.00003 0.00000 -0.00049 -0.00049 2.05752 R4 2.87452 0.00013 0.00000 -0.00208 -0.00208 2.87244 R5 2.87329 0.00045 0.00000 0.00796 0.00796 2.88126 R6 2.88136 0.00014 0.00000 0.00350 0.00350 2.88485 R7 2.70897 0.00060 0.00000 0.00167 0.00167 2.71064 R8 2.05884 0.00003 0.00000 0.00038 0.00038 2.05922 R9 2.84571 0.00041 0.00000 0.00218 0.00218 2.84789 R10 2.22114 0.00001 0.00000 0.01038 0.01038 2.23153 R11 2.06500 0.00001 0.00000 0.00242 0.00242 2.06742 R12 2.05697 0.00004 0.00000 -0.00010 -0.00010 2.05687 R13 2.91482 0.00081 0.00000 -0.00924 -0.00924 2.90558 R14 2.05784 0.00003 0.00000 -0.00037 -0.00037 2.05747 R15 2.06281 -0.00013 0.00000 -0.00336 -0.00336 2.05945 R16 2.66258 0.00114 0.00000 0.00823 0.00823 2.67081 R17 2.06447 0.00002 0.00000 -0.00036 -0.00036 2.06411 R18 2.06034 0.00001 0.00000 -0.00068 -0.00068 2.05966 R19 2.05856 0.00002 0.00000 -0.00040 -0.00040 2.05816 R20 1.81104 0.00050 0.00000 0.00298 0.00298 1.81402 R21 2.61957 0.00145 0.00000 0.01495 0.01495 2.63452 A1 1.89894 0.00002 0.00000 0.00931 0.00931 1.90826 A2 1.90472 0.00000 0.00000 -0.00296 -0.00297 1.90176 A3 1.93035 0.00002 0.00000 -0.00151 -0.00151 1.92884 A4 1.88148 -0.00001 0.00000 -0.00173 -0.00174 1.87974 A5 1.93627 0.00002 0.00000 -0.00288 -0.00288 1.93339 A6 1.91117 -0.00005 0.00000 -0.00022 -0.00022 1.91095 A7 1.96628 0.00033 0.00000 0.02033 0.02031 1.98659 A8 1.92971 -0.00014 0.00000 -0.00678 -0.00672 1.92299 A9 1.83642 -0.00008 0.00000 0.00213 0.00213 1.83855 A10 1.91844 -0.00018 0.00000 -0.01315 -0.01312 1.90532 A11 1.89203 -0.00002 0.00000 -0.00691 -0.00697 1.88506 A12 1.91879 0.00010 0.00000 0.00506 0.00502 1.92381 A13 1.96651 -0.00038 0.00000 -0.03802 -0.03831 1.92819 A14 2.08965 0.00055 0.00000 0.01273 0.01240 2.10205 A15 1.99835 -0.00018 0.00000 -0.01082 -0.01136 1.98700 A16 1.92802 -0.00066 0.00000 0.00326 0.00314 1.93117 A17 1.92255 -0.00039 0.00000 -0.00616 -0.00627 1.91628 A18 1.95180 0.00181 0.00000 0.00120 0.00107 1.95287 A19 1.88237 0.00023 0.00000 0.00315 0.00327 1.88565 A20 1.89043 -0.00036 0.00000 0.01828 0.01826 1.90869 A21 1.88671 -0.00067 0.00000 -0.01976 -0.01978 1.86693 A22 1.93998 -0.00072 0.00000 -0.00149 -0.00156 1.93842 A23 1.94132 -0.00003 0.00000 0.01481 0.01483 1.95615 A24 1.90757 0.00180 0.00000 -0.01740 -0.01741 1.89017 A25 1.91636 0.00013 0.00000 -0.00251 -0.00253 1.91383 A26 1.84365 -0.00068 0.00000 -0.00001 -0.00009 1.84356 A27 1.91235 -0.00051 0.00000 0.00577 0.00584 1.91819 A28 1.93401 -0.00002 0.00000 -0.00096 -0.00096 1.93305 A29 1.93415 0.00002 0.00000 -0.00244 -0.00244 1.93171 A30 1.92074 0.00000 0.00000 0.00098 0.00098 1.92172 A31 1.88199 0.00000 0.00000 0.00112 0.00112 1.88310 A32 1.89388 0.00001 0.00000 0.00016 0.00016 1.89404 A33 1.89795 -0.00001 0.00000 0.00123 0.00123 1.89918 A34 1.89538 0.00005 0.00000 0.00134 0.00134 1.89672 A35 1.87608 0.00218 0.00000 0.00732 0.00732 1.88340 A36 1.75702 0.00034 0.00000 0.00760 0.00760 1.76462 D1 -1.05059 0.00009 0.00000 0.12021 0.12025 -0.93035 D2 1.10368 -0.00001 0.00000 0.11274 0.11274 1.21641 D3 -3.10860 -0.00001 0.00000 0.11647 0.11644 -2.99216 D4 1.05829 0.00014 0.00000 0.12902 0.12906 1.18735 D5 -3.07063 0.00004 0.00000 0.12155 0.12155 -2.94908 D6 -0.99972 0.00004 0.00000 0.12528 0.12525 -0.87447 D7 3.13290 0.00010 0.00000 0.12498 0.12501 -3.02528 D8 -0.99602 0.00001 0.00000 0.11750 0.11750 -0.87852 D9 1.07489 0.00000 0.00000 0.12124 0.12120 1.19609 D10 2.97605 0.00008 0.00000 0.22692 0.22675 -3.08038 D11 -0.87911 -0.00005 0.00000 0.17316 0.17329 -0.70581 D12 0.81552 0.00015 0.00000 0.23098 0.23089 1.04642 D13 -3.03964 0.00003 0.00000 0.17722 0.17744 -2.86220 D14 -1.28216 0.00015 0.00000 0.23687 0.23667 -1.04549 D15 1.14587 0.00003 0.00000 0.18311 0.18321 1.32908 D16 3.12276 -0.00013 0.00000 -0.02507 -0.02509 3.09767 D17 -1.07185 -0.00012 0.00000 -0.02588 -0.02590 -1.09775 D18 1.02804 -0.00012 0.00000 -0.02529 -0.02531 1.00273 D19 -0.97874 0.00007 0.00000 -0.01319 -0.01316 -0.99190 D20 1.10984 0.00008 0.00000 -0.01401 -0.01397 1.09587 D21 -3.07346 0.00008 0.00000 -0.01341 -0.01338 -3.08683 D22 1.10264 0.00000 0.00000 -0.02669 -0.02670 1.07595 D23 -3.09196 0.00000 0.00000 -0.02751 -0.02751 -3.11947 D24 -0.99207 0.00000 0.00000 -0.02691 -0.02692 -1.01899 D25 -3.01453 0.00013 0.00000 -0.02713 -0.02716 -3.04169 D26 1.16116 -0.00020 0.00000 -0.04858 -0.04856 1.11259 D27 -0.93631 -0.00003 0.00000 -0.03134 -0.03132 -0.96763 D28 -0.38884 -0.00011 0.00000 -0.23492 -0.23487 -0.62371 D29 -2.46662 0.00027 0.00000 -0.23699 -0.23693 -2.70355 D30 1.71809 0.00019 0.00000 -0.20866 -0.20862 1.50947 D31 2.02700 -0.00030 0.00000 -0.29974 -0.29979 1.72721 D32 -0.05078 0.00007 0.00000 -0.30180 -0.30184 -0.35262 D33 -2.14926 0.00000 0.00000 -0.27348 -0.27353 -2.42279 D34 2.87780 0.00022 0.00000 0.12585 0.12586 3.00366 D35 -1.26422 -0.00014 0.00000 0.13206 0.13209 -1.13214 D36 0.84961 0.00039 0.00000 0.13723 0.13719 0.98680 D37 -1.27673 0.00031 0.00000 0.14311 0.14319 -1.13354 D38 0.86443 -0.00006 0.00000 0.14932 0.14941 1.01384 D39 2.97826 0.00047 0.00000 0.15449 0.15452 3.13278 D40 0.75849 0.00002 0.00000 0.14600 0.14595 0.90444 D41 2.89966 -0.00034 0.00000 0.15221 0.15217 3.05183 D42 -1.26970 0.00019 0.00000 0.15738 0.15728 -1.11242 D43 -1.21323 -0.00077 0.00000 0.00245 0.00247 -1.21075 D44 2.98134 -0.00048 0.00000 0.01329 0.01327 2.99461 D45 0.91811 0.00001 0.00000 0.01332 0.01332 0.93143 D46 0.92865 0.00042 0.00000 -0.02187 -0.02187 0.90677 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.479860 0.001800 NO RMS Displacement 0.145471 0.001200 NO Predicted change in Energy=-3.864178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095782 -0.055776 1.503033 2 1 0 0.306135 0.645637 1.766523 3 1 0 0.806162 -1.058087 1.814086 4 1 0 2.001257 0.210614 2.045822 5 6 0 1.369351 -0.013029 0.008437 6 6 0 0.126103 -0.213231 -0.851183 7 1 0 0.392465 -0.234546 -1.907605 8 1 0 -0.674305 0.914071 -0.657571 9 6 0 -0.913487 -1.233381 -0.464251 10 1 0 -0.442463 -2.113417 -0.016395 11 1 0 -1.459682 -1.556687 -1.348485 12 6 0 -1.947729 -0.654753 0.515367 13 1 0 -2.766573 -1.353681 0.677863 14 1 0 -1.500177 -0.385700 1.471923 15 6 0 2.031339 1.310027 -0.368125 16 1 0 2.272620 1.332809 -1.433182 17 1 0 1.365782 2.147063 -0.157553 18 1 0 2.952226 1.442429 0.198124 19 8 0 2.264187 -1.105084 -0.244957 20 1 0 2.540815 -1.069005 -1.163464 21 8 0 -2.533048 0.485742 -0.079762 22 8 0 -1.563994 1.486585 -0.133028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088553 0.000000 3 H 1.088697 1.776222 0.000000 4 H 1.088792 1.772199 1.758282 0.000000 5 C 1.520028 2.157575 2.160948 2.144821 0.000000 6 C 2.550961 2.760878 2.877485 3.476850 1.524695 7 H 3.486985 3.779072 3.834104 4.291382 2.162081 8 H 2.956691 2.628602 3.491458 3.868051 2.340857 9 C 3.048626 3.161414 2.859850 4.108688 2.631357 10 H 2.984752 3.369209 2.454271 3.952926 2.773971 11 H 4.112698 4.203761 3.922309 5.159726 3.496790 12 C 3.255336 2.887266 3.071362 4.322689 3.416402 13 H 4.157312 3.824132 3.760693 5.201012 4.399016 14 H 2.617025 2.100764 2.426598 3.597914 3.242663 15 C 2.498384 2.823909 3.445442 2.652688 1.526599 16 H 3.454631 3.818033 4.290878 3.665573 2.169203 17 H 2.771814 2.660677 3.804409 3.001421 2.166464 18 H 2.719153 3.177506 3.670082 2.415719 2.158665 19 O 2.349827 3.308329 2.523431 2.654781 1.434408 20 H 3.197650 4.064310 3.446005 3.496865 1.964884 21 O 3.995858 3.390471 4.137679 5.015348 3.935132 22 O 3.482812 2.795151 3.985504 4.368810 3.297478 6 7 8 9 10 6 C 0.000000 7 H 1.089693 0.000000 8 H 1.396048 2.004970 0.000000 9 C 1.507039 2.187796 2.169361 0.000000 10 H 2.151939 2.793553 3.103311 1.094031 0.000000 11 H 2.137029 2.343314 2.683062 1.088451 1.766111 12 C 2.522533 3.394683 2.336364 1.537568 2.162475 13 H 3.464993 4.232803 3.362092 2.180097 2.541787 14 H 2.841012 3.876358 2.627968 2.193522 2.513734 15 C 2.486682 2.727932 2.749740 3.892321 4.238323 16 H 2.708598 2.493323 3.075920 4.204216 4.610361 17 H 2.754799 3.111606 2.435620 4.088586 4.630482 18 H 3.439365 3.714662 3.763390 4.747887 4.920769 19 O 2.394644 2.650581 3.589147 3.187815 2.897400 20 H 2.580834 2.421875 3.811236 3.528190 3.362515 21 O 2.855649 3.523982 1.993051 2.392946 3.336194 22 O 2.502308 3.152641 1.180873 2.816217 3.772459 11 12 13 14 15 11 H 0.000000 12 C 2.127349 0.000000 13 H 2.419764 1.088766 0.000000 14 H 3.054104 1.089813 1.780808 0.000000 15 C 4.622378 4.524809 5.586536 4.328149 0.000000 16 H 4.720851 5.055550 6.088284 5.062302 1.092283 17 H 4.808256 4.391167 5.479917 4.157379 1.089924 18 H 5.554424 5.339323 6.383810 4.978806 1.089129 19 O 3.910105 4.303618 5.120737 4.199479 2.429435 20 H 4.034358 4.810104 5.624935 4.872555 2.559673 21 O 2.633113 1.413331 2.002999 2.057659 4.647174 22 O 3.278676 2.270021 3.189176 2.466858 3.607334 16 17 18 19 20 16 H 0.000000 17 H 1.764255 0.000000 18 H 1.770604 1.771954 0.000000 19 O 2.712060 3.375090 2.675732 0.000000 20 H 2.431746 3.568705 2.886258 0.959938 0.000000 21 O 5.063962 4.238740 5.575006 5.056825 5.416247 22 O 4.053844 3.003401 4.528559 4.624310 4.943915 21 22 21 O 0.000000 22 O 1.394127 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057616 -0.101033 1.515833 2 1 0 0.243956 0.563527 1.800900 3 1 0 0.795621 -1.124698 1.777998 4 1 0 1.948535 0.167783 2.081050 5 6 0 1.345910 0.017576 0.028116 6 6 0 0.118793 -0.181027 -0.854740 7 1 0 0.397110 -0.146435 -1.907723 8 1 0 -0.717971 0.911630 -0.620478 9 6 0 -0.893046 -1.248623 -0.526733 10 1 0 -0.400045 -2.133378 -0.113137 11 1 0 -1.419427 -1.547947 -1.431196 12 6 0 -1.955149 -0.746478 0.465186 13 1 0 -2.753813 -1.476493 0.586121 14 1 0 -1.526473 -0.507583 1.438253 15 6 0 1.970916 1.375739 -0.280538 16 1 0 2.222902 1.453992 -1.340472 17 1 0 1.277679 2.181870 -0.040725 18 1 0 2.881107 1.510169 0.302285 19 8 0 2.276615 -1.034323 -0.263128 20 1 0 2.561933 -0.948356 -1.175643 21 8 0 -2.568803 0.401558 -0.085220 22 8 0 -1.630481 1.432640 -0.081651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6642825 1.0637924 0.9529236 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6388477101 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6228380285 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.023362 0.001016 -0.009914 Ang= -2.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.000501397 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, 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 0.000979632 0.000161323 0.000258419 2 1 0.001978124 0.000907862 0.000455164 3 1 -0.001113057 -0.000274272 -0.000134511 4 1 0.000217294 -0.000296210 0.000175439 5 6 -0.000646392 0.002024298 -0.001078028 6 6 -0.000962258 -0.002934174 0.002377268 7 1 -0.002765704 0.003354672 -0.000892950 8 1 -0.002583317 0.001432383 0.002479619 9 6 0.000942437 0.001292286 0.000702532 10 1 0.000011185 0.000298434 0.000875214 11 1 0.000836607 -0.001255015 -0.000613282 12 6 -0.000794055 0.000564116 -0.001318765 13 1 -0.000525689 0.000230780 -0.000438740 14 1 -0.001477409 -0.000817233 -0.000388541 15 6 0.000618021 -0.000781074 -0.000568317 16 1 -0.000162527 0.000173831 -0.000225339 17 1 0.000103177 0.000185498 0.000326679 18 1 0.000338126 -0.000076190 -0.000143759 19 8 -0.000618656 0.000443228 -0.000315220 20 1 0.000104996 0.000256304 0.001136623 21 8 0.000717591 0.000887405 0.000346744 22 8 0.004801874 -0.005778251 -0.003016251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005778251 RMS 0.001489517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010810166 RMS 0.002149984 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21132 0.00247 0.00301 0.00347 0.00515 Eigenvalues --- 0.00618 0.01261 0.02424 0.03174 0.03948 Eigenvalues --- 0.04170 0.04368 0.04413 0.04448 0.04498 Eigenvalues --- 0.04594 0.04840 0.06535 0.07044 0.07426 Eigenvalues --- 0.07879 0.09238 0.09826 0.10806 0.11442 Eigenvalues --- 0.11983 0.12374 0.12755 0.13066 0.14190 Eigenvalues --- 0.14816 0.15708 0.17710 0.18877 0.19117 Eigenvalues --- 0.20224 0.22409 0.23812 0.24944 0.26962 Eigenvalues --- 0.27204 0.27550 0.29358 0.30968 0.32432 Eigenvalues --- 0.32461 0.32881 0.33044 0.33111 0.33187 Eigenvalues --- 0.33218 0.33423 0.33498 0.33898 0.33977 Eigenvalues --- 0.34689 0.48828 0.49550 0.66823 1.37978 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93670 0.15267 0.14370 0.11389 0.07841 D46 D32 A26 A16 D36 1 0.06498 0.06297 -0.05876 -0.05672 0.05364 RFO step: Lambda0=2.227760146D-06 Lambda=-3.77814496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08615768 RMS(Int)= 0.00290859 Iteration 2 RMS(Cart)= 0.00449899 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00002854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 -0.00074 0.00000 -0.00021 -0.00021 2.05685 R2 2.05734 0.00051 0.00000 0.00133 0.00133 2.05866 R3 2.05752 0.00020 0.00000 0.00052 0.00052 2.05804 R4 2.87244 0.00036 0.00000 0.00068 0.00068 2.87312 R5 2.88126 0.00176 0.00000 -0.00401 -0.00401 2.87724 R6 2.88485 0.00011 0.00000 -0.00183 -0.00183 2.88303 R7 2.71064 -0.00100 0.00000 0.00135 0.00135 2.71199 R8 2.05922 0.00012 0.00000 0.00019 0.00019 2.05941 R9 2.84789 0.00044 0.00000 -0.00044 -0.00044 2.84745 R10 2.23153 -0.00374 0.00000 -0.00676 -0.00676 2.22477 R11 2.06742 0.00012 0.00000 -0.00146 -0.00146 2.06596 R12 2.05687 0.00045 0.00000 0.00139 0.00139 2.05826 R13 2.90558 -0.00289 0.00000 0.00282 0.00282 2.90841 R14 2.05747 0.00018 0.00000 0.00037 0.00037 2.05784 R15 2.05945 -0.00115 0.00000 0.00046 0.00046 2.05991 R16 2.67081 -0.00392 0.00000 -0.00365 -0.00365 2.66716 R17 2.06411 0.00019 0.00000 0.00042 0.00042 2.06453 R18 2.05966 0.00014 0.00000 0.00064 0.00064 2.06030 R19 2.05816 0.00020 0.00000 0.00045 0.00045 2.05861 R20 1.81402 -0.00105 0.00000 -0.00215 -0.00215 1.81187 R21 2.63452 -0.00156 0.00000 -0.00929 -0.00929 2.62523 A1 1.90826 0.00015 0.00000 -0.00289 -0.00289 1.90537 A2 1.90176 -0.00069 0.00000 -0.00309 -0.00309 1.89867 A3 1.92884 0.00044 0.00000 0.00205 0.00205 1.93089 A4 1.87974 0.00021 0.00000 0.00342 0.00342 1.88316 A5 1.93339 -0.00005 0.00000 0.00165 0.00165 1.93504 A6 1.91095 -0.00008 0.00000 -0.00121 -0.00121 1.90974 A7 1.98659 0.00230 0.00000 -0.00273 -0.00278 1.98381 A8 1.92299 -0.00106 0.00000 0.00410 0.00408 1.92707 A9 1.83855 -0.00041 0.00000 -0.00425 -0.00425 1.83430 A10 1.90532 0.00013 0.00000 0.01017 0.01017 1.91549 A11 1.88506 -0.00120 0.00000 -0.00240 -0.00240 1.88266 A12 1.92381 0.00021 0.00000 -0.00593 -0.00591 1.91789 A13 1.92819 -0.00178 0.00000 0.01564 0.01556 1.94375 A14 2.10205 0.00581 0.00000 0.00457 0.00447 2.10652 A15 1.98700 -0.00263 0.00000 -0.00165 -0.00183 1.98517 A16 1.93117 0.00215 0.00000 0.00710 0.00709 1.93826 A17 1.91628 -0.00058 0.00000 -0.00851 -0.00851 1.90777 A18 1.95287 -0.00310 0.00000 0.00446 0.00445 1.95732 A19 1.88565 -0.00056 0.00000 -0.00483 -0.00482 1.88083 A20 1.90869 0.00188 0.00000 -0.00135 -0.00138 1.90732 A21 1.86693 0.00021 0.00000 0.00261 0.00261 1.86954 A22 1.93842 0.00327 0.00000 0.00149 0.00147 1.93989 A23 1.95615 0.00195 0.00000 -0.00251 -0.00251 1.95364 A24 1.89017 -0.01005 0.00000 0.00395 0.00394 1.89411 A25 1.91383 -0.00137 0.00000 0.00028 0.00028 1.91411 A26 1.84356 0.00388 0.00000 0.00323 0.00322 1.84678 A27 1.91819 0.00236 0.00000 -0.00617 -0.00617 1.91202 A28 1.93305 0.00008 0.00000 0.00089 0.00089 1.93394 A29 1.93171 0.00010 0.00000 0.00244 0.00244 1.93415 A30 1.92172 0.00002 0.00000 -0.00166 -0.00165 1.92006 A31 1.88310 -0.00005 0.00000 -0.00079 -0.00079 1.88231 A32 1.89404 -0.00008 0.00000 -0.00016 -0.00016 1.89388 A33 1.89918 -0.00008 0.00000 -0.00078 -0.00077 1.89840 A34 1.89672 0.00001 0.00000 -0.00073 -0.00073 1.89600 A35 1.88340 -0.01081 0.00000 -0.00799 -0.00799 1.87540 A36 1.76462 -0.00032 0.00000 -0.00048 -0.00048 1.76414 D1 -0.93035 -0.00160 0.00000 -0.07795 -0.07794 -1.00828 D2 1.21641 -0.00058 0.00000 -0.06344 -0.06345 1.15296 D3 -2.99216 -0.00112 0.00000 -0.07077 -0.07078 -3.06294 D4 1.18735 -0.00115 0.00000 -0.07911 -0.07910 1.10825 D5 -2.94908 -0.00012 0.00000 -0.06460 -0.06461 -3.01369 D6 -0.87447 -0.00066 0.00000 -0.07193 -0.07194 -0.94641 D7 -3.02528 -0.00097 0.00000 -0.07464 -0.07463 -3.09990 D8 -0.87852 0.00005 0.00000 -0.06014 -0.06014 -0.93866 D9 1.19609 -0.00049 0.00000 -0.06746 -0.06747 1.12862 D10 -3.08038 -0.00109 0.00000 -0.10781 -0.10787 3.09493 D11 -0.70581 -0.00091 0.00000 -0.08596 -0.08591 -0.79172 D12 1.04642 -0.00144 0.00000 -0.11895 -0.11901 0.92741 D13 -2.86220 -0.00126 0.00000 -0.09710 -0.09704 -2.95924 D14 -1.04549 -0.00105 0.00000 -0.11625 -0.11630 -1.16179 D15 1.32908 -0.00087 0.00000 -0.09440 -0.09434 1.23474 D16 3.09767 -0.00092 0.00000 0.01166 0.01164 3.10931 D17 -1.09775 -0.00087 0.00000 0.01284 0.01282 -1.08493 D18 1.00273 -0.00089 0.00000 0.01236 0.01234 1.01508 D19 -0.99190 0.00135 0.00000 0.01817 0.01820 -0.97370 D20 1.09587 0.00140 0.00000 0.01935 0.01937 1.11524 D21 -3.08683 0.00138 0.00000 0.01888 0.01890 -3.06793 D22 1.07595 0.00008 0.00000 0.01790 0.01789 1.09384 D23 -3.11947 0.00013 0.00000 0.01907 0.01907 -3.10040 D24 -1.01899 0.00011 0.00000 0.01860 0.01860 -1.00039 D25 -3.04169 0.00137 0.00000 0.02066 0.02065 -3.02104 D26 1.11259 -0.00047 0.00000 0.02749 0.02750 1.14009 D27 -0.96763 -0.00001 0.00000 0.02003 0.02004 -0.94759 D28 -0.62371 0.00105 0.00000 0.12841 0.12842 -0.49529 D29 -2.70355 0.00076 0.00000 0.13535 0.13538 -2.56817 D30 1.50947 0.00283 0.00000 0.13486 0.13490 1.64437 D31 1.72721 0.00174 0.00000 0.15795 0.15791 1.88512 D32 -0.35262 0.00145 0.00000 0.16489 0.16486 -0.18776 D33 -2.42279 0.00352 0.00000 0.16440 0.16439 -2.25840 D34 3.00366 -0.00299 0.00000 -0.07721 -0.07721 2.92645 D35 -1.13214 -0.00096 0.00000 -0.07758 -0.07758 -1.20971 D36 0.98680 -0.00358 0.00000 -0.08423 -0.08423 0.90257 D37 -1.13354 -0.00103 0.00000 -0.06609 -0.06609 -1.19963 D38 1.01384 0.00100 0.00000 -0.06646 -0.06646 0.94739 D39 3.13278 -0.00162 0.00000 -0.07311 -0.07311 3.05967 D40 0.90444 -0.00060 0.00000 -0.07106 -0.07106 0.83338 D41 3.05183 0.00143 0.00000 -0.07143 -0.07143 2.98040 D42 -1.11242 -0.00119 0.00000 -0.07808 -0.07808 -1.19051 D43 -1.21075 0.00304 0.00000 0.00092 0.00092 -1.20983 D44 2.99461 0.00222 0.00000 -0.00453 -0.00454 2.99008 D45 0.93143 0.00046 0.00000 -0.00351 -0.00351 0.92792 D46 0.90677 -0.00202 0.00000 0.01467 0.01467 0.92144 Item Value Threshold Converged? Maximum Force 0.010810 0.000450 NO RMS Force 0.002150 0.000300 NO Maximum Displacement 0.294017 0.001800 NO RMS Displacement 0.087094 0.001200 NO Predicted change in Energy=-2.447959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141397 -0.013393 1.517776 2 1 0 0.432519 0.760376 1.806698 3 1 0 0.762425 -0.983297 1.837862 4 1 0 2.084064 0.164352 2.033382 5 6 0 1.375000 0.007943 0.015593 6 6 0 0.104289 -0.174310 -0.803123 7 1 0 0.307207 -0.106241 -1.871691 8 1 0 -0.676007 0.907133 -0.553053 9 6 0 -0.896678 -1.241293 -0.442456 10 1 0 -0.409450 -2.085878 0.052016 11 1 0 -1.367955 -1.614725 -1.350623 12 6 0 -2.019354 -0.701828 0.461585 13 1 0 -2.839991 -1.413754 0.536136 14 1 0 -1.655764 -0.455228 1.459190 15 6 0 2.072550 1.300790 -0.396136 16 1 0 2.272959 1.308596 -1.470071 17 1 0 1.451262 2.166605 -0.165841 18 1 0 3.019688 1.398245 0.133161 19 8 0 2.231652 -1.113477 -0.245441 20 1 0 2.500464 -1.086027 -1.165380 21 8 0 -2.564794 0.452081 -0.140943 22 8 0 -1.602717 1.451929 -0.073022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088441 0.000000 3 H 1.089398 1.774882 0.000000 4 H 1.089065 1.770376 1.761265 0.000000 5 C 1.520388 2.159279 2.162976 2.144460 0.000000 6 C 2.547167 2.791512 2.839437 3.475624 1.522570 7 H 3.491845 3.781174 3.838911 4.298842 2.171420 8 H 2.904937 2.611282 3.370354 3.854785 2.310527 9 C 3.082855 3.291221 2.831790 4.121945 2.632664 10 H 2.974689 3.448041 2.403793 3.899610 2.751305 11 H 4.133863 4.341830 3.886342 5.151023 3.467478 12 C 3.402916 3.155797 3.116354 4.478712 3.496331 13 H 4.333138 4.129224 3.854502 5.383167 4.478654 14 H 2.832448 2.441184 2.503975 3.834043 3.388810 15 C 2.501436 2.798970 3.453148 2.682198 1.525632 16 H 3.457646 3.798024 4.298477 3.690415 2.169153 17 H 2.771817 2.627970 3.796209 3.040730 2.167615 18 H 2.727243 3.146593 3.697699 2.451270 2.156794 19 O 2.346865 3.310511 2.552592 2.616804 1.435122 20 H 3.193264 4.064339 3.471425 3.459612 1.964214 21 O 4.087036 3.587790 4.128724 5.140268 3.967838 22 O 3.493991 2.855482 3.895600 4.437020 3.310551 6 7 8 9 10 6 C 0.000000 7 H 1.089793 0.000000 8 H 1.356803 1.931953 0.000000 9 C 1.506807 2.186412 2.162559 0.000000 10 H 2.156219 2.851878 3.065172 1.093260 0.000000 11 H 2.131209 2.313700 2.733986 1.089184 1.762984 12 C 2.527374 3.348401 2.328697 1.539062 2.162205 13 H 3.463902 4.172778 3.354948 2.182624 2.567810 14 H 2.880062 3.881987 2.620129 2.193255 2.488465 15 C 2.493113 2.696931 2.781035 3.909047 4.222640 16 H 2.710528 2.455044 3.114241 4.195775 4.586340 17 H 2.774950 3.063432 2.502294 4.147663 4.646862 18 H 3.442254 3.693300 3.790810 4.757775 4.889242 19 O 2.391384 2.713430 3.554149 3.137133 2.830099 20 H 2.589230 2.503843 3.799684 3.476680 3.308981 21 O 2.820434 3.399353 1.986057 2.396045 3.335262 22 O 2.468110 3.051379 1.177295 2.808633 3.735720 11 12 13 14 15 11 H 0.000000 12 C 2.131149 0.000000 13 H 2.401486 1.088963 0.000000 14 H 3.053247 1.090058 1.781347 0.000000 15 C 4.609594 4.635715 5.689547 4.519531 0.000000 16 H 4.670795 5.118306 6.130115 5.208312 1.092502 17 H 4.863142 4.546070 5.632637 4.378166 1.090262 18 H 5.525488 5.469014 6.511956 5.201304 1.089368 19 O 3.798664 4.329018 5.140291 4.295470 2.424193 20 H 3.908773 4.819064 5.614536 4.955856 2.543962 21 O 2.677206 1.411400 2.003874 2.051821 4.721270 22 O 3.330427 2.257889 3.180262 2.446985 3.692538 16 17 18 19 20 16 H 0.000000 17 H 1.764195 0.000000 18 H 1.770874 1.771931 0.000000 19 O 2.714381 3.372579 2.659529 0.000000 20 H 2.424626 3.560831 2.850861 0.958802 0.000000 21 O 5.089602 4.366797 5.670696 5.046561 5.391853 22 O 4.122275 3.137859 4.627312 4.616646 4.946773 21 22 21 O 0.000000 22 O 1.389209 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121706 -0.047861 1.524726 2 1 0 0.402871 0.709285 1.832473 3 1 0 0.752917 -1.030658 1.816092 4 1 0 2.060430 0.126215 2.048709 5 6 0 1.360306 0.018258 0.024634 6 6 0 0.094675 -0.155609 -0.803719 7 1 0 0.300531 -0.055285 -1.869180 8 1 0 -0.699013 0.909336 -0.526473 9 6 0 -0.895076 -1.243746 -0.476886 10 1 0 -0.399796 -2.096187 -0.004382 11 1 0 -1.358795 -1.596985 -1.396945 12 6 0 -2.027109 -0.742805 0.437593 13 1 0 -2.839668 -1.465951 0.489051 14 1 0 -1.669907 -0.520087 1.443093 15 6 0 2.044215 1.330090 -0.348082 16 1 0 2.248280 1.370300 -1.420603 17 1 0 1.412099 2.181893 -0.096027 18 1 0 2.988295 1.423581 0.187357 19 8 0 2.230848 -1.085459 -0.264399 20 1 0 2.502543 -1.029140 -1.182174 21 8 0 -2.583813 0.421175 -0.134491 22 8 0 -1.633671 1.429749 -0.034934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6866532 1.0461006 0.9374944 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6220190163 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6061848740 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.008177 -0.003035 0.006954 Ang= 1.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002588484 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000400568 0.000106709 -0.000226997 2 1 -0.000241721 0.000303423 0.000009087 3 1 -0.000496877 0.000124841 -0.000076787 4 1 0.000068441 -0.000455768 0.000030282 5 6 0.000461218 -0.000750549 -0.000680248 6 6 0.000577886 -0.000734260 0.000922435 7 1 -0.000845998 0.001438966 -0.000088686 8 1 0.000586568 -0.000247320 -0.000539316 9 6 0.000004710 -0.000722344 -0.001355526 10 1 0.000145113 0.000596959 0.000873024 11 1 0.000459816 -0.000957736 0.000202975 12 6 0.000295798 0.000388958 -0.000238215 13 1 -0.000209914 0.000208130 -0.000334296 14 1 0.000464002 -0.000203157 0.000553448 15 6 -0.000170131 -0.000079540 -0.000282433 16 1 -0.000098226 0.000054002 -0.000021463 17 1 0.000029822 0.000026935 0.000092608 18 1 0.000043043 -0.000046790 -0.000086314 19 8 0.000034684 -0.000101196 0.000497796 20 1 0.000124704 0.000106526 -0.000026318 21 8 0.000482988 0.000405168 0.000228281 22 8 -0.001315360 0.000538043 0.000546663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438966 RMS 0.000496039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690795 RMS 0.000555997 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.21134 0.00248 0.00301 0.00336 0.00385 Eigenvalues --- 0.00628 0.01264 0.02432 0.03176 0.03966 Eigenvalues --- 0.04250 0.04373 0.04420 0.04454 0.04512 Eigenvalues --- 0.04618 0.04843 0.06536 0.07049 0.07433 Eigenvalues --- 0.07892 0.09239 0.09832 0.10819 0.11443 Eigenvalues --- 0.11983 0.12378 0.12760 0.13069 0.14194 Eigenvalues --- 0.14819 0.15711 0.17712 0.18878 0.19246 Eigenvalues --- 0.20243 0.22410 0.23823 0.24972 0.27016 Eigenvalues --- 0.27240 0.27551 0.29353 0.30976 0.32432 Eigenvalues --- 0.32462 0.32887 0.33045 0.33116 0.33189 Eigenvalues --- 0.33219 0.33423 0.33502 0.33910 0.33988 Eigenvalues --- 0.34671 0.48861 0.49553 0.66837 1.38093 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93673 -0.15271 -0.14354 -0.11397 -0.07824 D46 D32 A26 A16 D36 1 -0.06488 -0.06188 0.05887 0.05700 -0.05393 RFO step: Lambda0=4.224021190D-07 Lambda=-1.07497830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06859801 RMS(Int)= 0.00195789 Iteration 2 RMS(Cart)= 0.00283436 RMS(Int)= 0.00011449 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00011447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00038 0.00000 0.00233 0.00233 2.05918 R2 2.05866 0.00004 0.00000 -0.00011 -0.00011 2.05856 R3 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R4 2.87312 -0.00010 0.00000 0.00259 0.00259 2.87571 R5 2.87724 -0.00104 0.00000 -0.00495 -0.00495 2.87229 R6 2.88303 -0.00005 0.00000 -0.00177 -0.00177 2.88126 R7 2.71199 0.00000 0.00000 -0.00299 -0.00299 2.70900 R8 2.05941 0.00002 0.00000 -0.00066 -0.00066 2.05875 R9 2.84745 -0.00062 0.00000 -0.00251 -0.00251 2.84494 R10 2.22477 0.00080 0.00000 0.00378 0.00378 2.22855 R11 2.06596 0.00000 0.00000 -0.00074 -0.00074 2.06522 R12 2.05826 -0.00004 0.00000 -0.00200 -0.00200 2.05626 R13 2.90841 0.00029 0.00000 0.00834 0.00834 2.91675 R14 2.05784 0.00000 0.00000 0.00017 0.00017 2.05801 R15 2.05991 0.00062 0.00000 0.00475 0.00475 2.06466 R16 2.66716 0.00056 0.00000 -0.00380 -0.00380 2.66336 R17 2.06453 0.00000 0.00000 0.00005 0.00005 2.06458 R18 2.06030 0.00002 0.00000 0.00008 0.00008 2.06037 R19 2.05861 -0.00001 0.00000 0.00000 0.00000 2.05860 R20 1.81187 0.00006 0.00000 0.00042 0.00042 1.81229 R21 2.62523 -0.00030 0.00000 -0.00234 -0.00234 2.62289 A1 1.90537 -0.00007 0.00000 -0.00870 -0.00872 1.89665 A2 1.89867 0.00016 0.00000 0.01013 0.01012 1.90879 A3 1.93089 -0.00016 0.00000 -0.00227 -0.00229 1.92860 A4 1.88316 0.00001 0.00000 -0.00296 -0.00296 1.88020 A5 1.93504 -0.00007 0.00000 0.00044 0.00043 1.93547 A6 1.90974 0.00014 0.00000 0.00356 0.00355 1.91329 A7 1.98381 -0.00126 0.00000 -0.02757 -0.02754 1.95626 A8 1.92707 0.00063 0.00000 0.00402 0.00394 1.93101 A9 1.83430 0.00016 0.00000 0.00378 0.00385 1.83815 A10 1.91549 0.00033 0.00000 0.00282 0.00269 1.91818 A11 1.88266 0.00044 0.00000 0.01541 0.01540 1.89807 A12 1.91789 -0.00030 0.00000 0.00255 0.00248 1.92037 A13 1.94375 0.00130 0.00000 0.03160 0.03159 1.97534 A14 2.10652 -0.00269 0.00000 -0.03086 -0.03087 2.07565 A15 1.98517 0.00109 0.00000 0.02184 0.02183 2.00700 A16 1.93826 0.00010 0.00000 -0.01490 -0.01556 1.92270 A17 1.90777 0.00051 0.00000 0.02572 0.02569 1.93346 A18 1.95732 -0.00089 0.00000 -0.01340 -0.01387 1.94345 A19 1.88083 -0.00013 0.00000 0.00337 0.00369 1.88452 A20 1.90732 -0.00025 0.00000 -0.02448 -0.02494 1.88238 A21 1.86954 0.00070 0.00000 0.02599 0.02601 1.89555 A22 1.93989 -0.00042 0.00000 0.00050 0.00046 1.94036 A23 1.95364 -0.00060 0.00000 -0.01709 -0.01710 1.93655 A24 1.89411 0.00184 0.00000 0.01801 0.01803 1.91214 A25 1.91411 0.00032 0.00000 0.00353 0.00349 1.91760 A26 1.84678 -0.00077 0.00000 -0.00628 -0.00631 1.84046 A27 1.91202 -0.00037 0.00000 0.00221 0.00230 1.91432 A28 1.93394 0.00000 0.00000 -0.00019 -0.00019 1.93375 A29 1.93415 0.00000 0.00000 -0.00048 -0.00048 1.93367 A30 1.92006 0.00001 0.00000 0.00135 0.00135 1.92141 A31 1.88231 -0.00001 0.00000 -0.00033 -0.00033 1.88198 A32 1.89388 0.00000 0.00000 0.00021 0.00021 1.89409 A33 1.89840 0.00000 0.00000 -0.00060 -0.00060 1.89780 A34 1.89600 -0.00005 0.00000 -0.00099 -0.00099 1.89501 A35 1.87540 0.00181 0.00000 0.00409 0.00409 1.87949 A36 1.76414 0.00011 0.00000 -0.00972 -0.00972 1.75442 D1 -1.00828 -0.00008 0.00000 -0.03442 -0.03443 -1.04272 D2 1.15296 -0.00009 0.00000 -0.04801 -0.04799 1.10498 D3 -3.06294 -0.00004 0.00000 -0.04080 -0.04081 -3.10375 D4 1.10825 -0.00032 0.00000 -0.04665 -0.04667 1.06158 D5 -3.01369 -0.00033 0.00000 -0.06025 -0.06022 -3.07391 D6 -0.94641 -0.00028 0.00000 -0.05304 -0.05305 -0.99946 D7 -3.09990 -0.00027 0.00000 -0.04780 -0.04782 3.13547 D8 -0.93866 -0.00028 0.00000 -0.06139 -0.06137 -1.00003 D9 1.12862 -0.00023 0.00000 -0.05418 -0.05420 1.07443 D10 3.09493 -0.00034 0.00000 -0.13347 -0.13339 2.96154 D11 -0.79172 -0.00009 0.00000 -0.09324 -0.09315 -0.88487 D12 0.92741 -0.00050 0.00000 -0.12077 -0.12078 0.80663 D13 -2.95924 -0.00025 0.00000 -0.08054 -0.08055 -3.03979 D14 -1.16179 -0.00058 0.00000 -0.13468 -0.13476 -1.29655 D15 1.23474 -0.00033 0.00000 -0.09445 -0.09453 1.14022 D16 3.10931 0.00051 0.00000 0.02764 0.02768 3.13698 D17 -1.08493 0.00050 0.00000 0.02680 0.02683 -1.05810 D18 1.01508 0.00050 0.00000 0.02662 0.02666 1.04173 D19 -0.97370 -0.00042 0.00000 -0.00286 -0.00288 -0.97658 D20 1.11524 -0.00043 0.00000 -0.00370 -0.00372 1.11152 D21 -3.06793 -0.00042 0.00000 -0.00388 -0.00390 -3.07183 D22 1.09384 0.00013 0.00000 0.01924 0.01923 1.11307 D23 -3.10040 0.00012 0.00000 0.01840 0.01838 -3.08202 D24 -1.00039 0.00012 0.00000 0.01822 0.01821 -0.98218 D25 -3.02104 -0.00052 0.00000 0.00773 0.00775 -3.01329 D26 1.14009 0.00063 0.00000 0.03000 0.03000 1.17009 D27 -0.94759 0.00015 0.00000 0.01588 0.01585 -0.93174 D28 -0.49529 0.00048 0.00000 0.09552 0.09537 -0.39992 D29 -2.56817 0.00026 0.00000 0.08422 0.08428 -2.48389 D30 1.64437 -0.00040 0.00000 0.04332 0.04340 1.68777 D31 1.88512 0.00076 0.00000 0.13969 0.13955 2.02467 D32 -0.18776 0.00054 0.00000 0.12839 0.12845 -0.05931 D33 -2.25840 -0.00012 0.00000 0.08749 0.08757 -2.17083 D34 2.92645 0.00036 0.00000 -0.02792 -0.02806 2.89839 D35 -1.20971 0.00004 0.00000 -0.03533 -0.03543 -1.24514 D36 0.90257 0.00044 0.00000 -0.03129 -0.03146 0.87110 D37 -1.19963 -0.00029 0.00000 -0.07391 -0.07370 -1.27333 D38 0.94739 -0.00062 0.00000 -0.08132 -0.08106 0.86633 D39 3.05967 -0.00022 0.00000 -0.07728 -0.07710 2.98257 D40 0.83338 -0.00019 0.00000 -0.06848 -0.06856 0.76482 D41 2.98040 -0.00052 0.00000 -0.07588 -0.07592 2.90448 D42 -1.19051 -0.00012 0.00000 -0.07184 -0.07196 -1.26246 D43 -1.20983 -0.00031 0.00000 -0.00876 -0.00880 -1.21863 D44 2.99008 -0.00034 0.00000 -0.01518 -0.01517 2.97491 D45 0.92792 -0.00011 0.00000 -0.01699 -0.01695 0.91097 D46 0.92144 0.00053 0.00000 -0.00037 -0.00037 0.92107 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.261799 0.001800 NO RMS Displacement 0.068514 0.001200 NO Predicted change in Energy=-6.490143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098423 0.026727 1.500823 2 1 0 0.441250 0.855699 1.762198 3 1 0 0.629851 -0.903612 1.819531 4 1 0 2.038477 0.126776 2.041519 5 6 0 1.369106 0.012901 0.003395 6 6 0 0.091573 -0.133682 -0.806961 7 1 0 0.238910 0.032297 -1.873556 8 1 0 -0.697633 0.935685 -0.485245 9 6 0 -0.866212 -1.242840 -0.462175 10 1 0 -0.341313 -2.043620 0.064697 11 1 0 -1.307117 -1.665942 -1.362511 12 6 0 -2.002622 -0.739747 0.453131 13 1 0 -2.816159 -1.462011 0.503401 14 1 0 -1.630351 -0.529138 1.458500 15 6 0 2.110554 1.275979 -0.420385 16 1 0 2.310355 1.266563 -1.494446 17 1 0 1.519176 2.164712 -0.198608 18 1 0 3.060664 1.347124 0.107767 19 8 0 2.192486 -1.138739 -0.221999 20 1 0 2.487558 -1.129482 -1.134453 21 8 0 -2.569989 0.427177 -0.097101 22 8 0 -1.634222 1.445773 0.018097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089673 0.000000 3 H 1.089342 1.770320 0.000000 4 H 1.089065 1.777775 1.759320 0.000000 5 C 1.521759 2.159771 2.164450 2.148249 0.000000 6 C 2.522963 2.775198 2.789443 3.460074 1.519951 7 H 3.482130 3.733314 3.829837 4.309893 2.191041 8 H 2.827806 2.520804 3.233763 3.811190 2.315536 9 C 3.053679 3.325832 2.749448 4.072045 2.605818 10 H 2.902005 3.449632 2.306993 3.779133 2.675550 11 H 4.104928 4.379413 3.802418 5.098456 3.441857 12 C 3.361789 3.198690 2.970491 4.427677 3.483861 13 H 4.305246 4.191307 3.730816 5.334561 4.465625 14 H 2.785137 2.510286 2.319286 3.772325 3.377555 15 C 2.505211 2.779727 3.458370 2.717873 1.524697 16 H 3.460868 3.777313 4.303045 3.725061 2.168212 17 H 2.763345 2.592335 3.778676 3.072625 2.166475 18 H 2.744894 3.136873 3.728914 2.504698 2.156946 19 O 2.350192 3.313857 2.581658 2.597837 1.433539 20 H 3.195496 4.064345 3.496872 3.444800 1.962313 21 O 4.021314 3.564854 3.960234 5.089391 3.962094 22 O 3.417531 2.774466 3.727037 4.395760 3.327659 6 7 8 9 10 6 C 0.000000 7 H 1.089441 0.000000 8 H 1.367440 1.902794 0.000000 9 C 1.505477 2.199833 2.185160 0.000000 10 H 2.143605 2.898778 3.050518 1.092869 0.000000 11 H 2.147741 2.352739 2.812388 1.088125 1.764183 12 C 2.518094 3.321745 2.321771 1.543475 2.147303 13 H 3.454911 4.149256 3.348809 2.186931 2.579843 14 H 2.872929 3.861599 2.606496 2.186841 2.428571 15 C 2.492563 2.676098 2.829473 3.899658 4.155321 16 H 2.712253 2.440906 3.189977 4.177710 4.518803 17 H 2.773221 2.998620 2.550864 4.167847 4.608775 18 H 3.441659 3.690083 3.826976 4.738471 4.803379 19 O 2.401282 2.813437 3.567257 3.069879 2.705761 20 H 2.615266 2.636745 3.851211 3.422365 3.205639 21 O 2.811116 3.346884 1.978624 2.413523 3.331368 22 O 2.480678 3.014114 1.179297 2.837101 3.721511 11 12 13 14 15 11 H 0.000000 12 C 2.153629 0.000000 13 H 2.408406 1.089052 0.000000 14 H 3.058579 1.092570 1.785667 0.000000 15 C 4.606840 4.663089 5.711608 4.558841 0.000000 16 H 4.658658 5.140049 6.141470 5.241527 1.092527 17 H 4.900664 4.611259 5.695705 4.463447 1.090302 18 H 5.506160 5.487365 6.525704 5.229768 1.089365 19 O 3.718324 4.267778 5.071216 4.220163 2.424239 20 H 3.839188 4.778497 5.560805 4.903162 2.537374 21 O 2.752681 1.409387 1.997557 2.053620 4.767857 22 O 3.419919 2.258644 3.176115 2.444392 3.774181 16 17 18 19 20 16 H 0.000000 17 H 1.764039 0.000000 18 H 1.771028 1.771582 0.000000 19 O 2.723691 3.371451 2.653676 0.000000 20 H 2.429409 3.558831 2.829335 0.959023 0.000000 21 O 5.145376 4.444165 5.708987 5.014864 5.392408 22 O 4.228426 3.241566 4.696778 4.623964 4.994935 21 22 21 O 0.000000 22 O 1.387973 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062050 0.050892 1.514288 2 1 0 0.394149 0.877745 1.754305 3 1 0 0.594641 -0.879331 1.835037 4 1 0 1.991373 0.164128 2.070707 5 6 0 1.359963 0.022293 0.022249 6 6 0 0.098465 -0.143059 -0.809336 7 1 0 0.263910 0.012037 -1.874913 8 1 0 -0.704311 0.923845 -0.514112 9 6 0 -0.857219 -1.255498 -0.469321 10 1 0 -0.336082 -2.046308 0.076020 11 1 0 -1.278579 -1.692017 -1.372606 12 6 0 -2.013733 -0.750777 0.419525 13 1 0 -2.822702 -1.478572 0.463298 14 1 0 -1.661335 -0.526071 1.428996 15 6 0 2.099651 1.286111 -0.402401 16 1 0 2.318978 1.266142 -1.472500 17 1 0 1.497810 2.172773 -0.201464 18 1 0 3.039468 1.370381 0.141987 19 8 0 2.195765 -1.125536 -0.175123 20 1 0 2.507275 -1.124296 -1.082143 21 8 0 -2.579605 0.405560 -0.154101 22 8 0 -1.653617 1.432447 -0.033606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6950553 1.0524775 0.9404931 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.3226222848 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.3067304955 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.40D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.016681 0.004690 0.001222 Ang= 1.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002697265 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000896194 0.000222012 0.000498442 2 1 0.000758773 -0.000313657 0.000100745 3 1 0.000610061 -0.000050765 0.000092301 4 1 0.000040351 0.000327575 -0.000068730 5 6 -0.000432213 0.001342589 0.000572140 6 6 -0.000744082 0.000016053 -0.000574567 7 1 0.000427821 -0.000744638 -0.000038174 8 1 -0.000894423 0.000081776 0.000892678 9 6 -0.000252205 0.001224955 0.001439793 10 1 0.000006897 -0.000439145 -0.000627324 11 1 -0.000366620 0.000601770 -0.000195752 12 6 -0.000883186 -0.000553930 0.000230348 13 1 0.000104826 -0.000142132 0.000125003 14 1 -0.001148823 -0.000147391 -0.000950025 15 6 0.000236587 0.000022905 0.000146126 16 1 0.000079656 -0.000042434 0.000005530 17 1 -0.000006873 -0.000021300 -0.000058495 18 1 -0.000007804 0.000031140 0.000077329 19 8 -0.000105572 0.000041601 -0.000512631 20 1 -0.000091956 -0.000077662 0.000138239 21 8 -0.000357551 -0.000406248 -0.000327478 22 8 0.002130141 -0.000973073 -0.000965499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130141 RMS 0.000593366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005716938 RMS 0.001171113 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21221 0.00043 0.00303 0.00358 0.00444 Eigenvalues --- 0.00476 0.01330 0.02437 0.03190 0.03954 Eigenvalues --- 0.04197 0.04371 0.04437 0.04449 0.04554 Eigenvalues --- 0.04586 0.04886 0.06535 0.07035 0.07427 Eigenvalues --- 0.07994 0.09241 0.09816 0.10949 0.11440 Eigenvalues --- 0.11990 0.12402 0.12819 0.13097 0.14208 Eigenvalues --- 0.14833 0.15727 0.17712 0.18884 0.19753 Eigenvalues --- 0.20622 0.22406 0.23871 0.25067 0.27112 Eigenvalues --- 0.27538 0.27734 0.29423 0.31213 0.32434 Eigenvalues --- 0.32466 0.32920 0.33048 0.33132 0.33196 Eigenvalues --- 0.33237 0.33414 0.33526 0.33942 0.34056 Eigenvalues --- 0.35141 0.48871 0.49573 0.66988 1.38775 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93778 0.15265 0.14223 0.11688 0.07670 D46 D32 A26 A22 A16 1 0.06781 0.06620 -0.05765 -0.05305 -0.05221 RFO step: Lambda0=1.288167843D-08 Lambda=-5.28734361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02921300 RMS(Int)= 0.00024820 Iteration 2 RMS(Cart)= 0.00035312 RMS(Int)= 0.00002635 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00067 0.00000 -0.00142 -0.00142 2.05776 R2 2.05856 -0.00019 0.00000 0.00007 0.00007 2.05863 R3 2.05804 0.00003 0.00000 0.00002 0.00002 2.05805 R4 2.87571 0.00021 0.00000 -0.00120 -0.00120 2.87451 R5 2.87229 0.00233 0.00000 0.00224 0.00224 2.87454 R6 2.88126 0.00009 0.00000 0.00074 0.00074 2.88200 R7 2.70900 -0.00002 0.00000 0.00169 0.00169 2.71068 R8 2.05875 -0.00002 0.00000 0.00030 0.00030 2.05905 R9 2.84494 0.00153 0.00000 0.00206 0.00206 2.84700 R10 2.22855 -0.00113 0.00000 -0.00240 -0.00240 2.22615 R11 2.06522 0.00002 0.00000 -0.00006 -0.00006 2.06517 R12 2.05626 0.00008 0.00000 0.00091 0.00091 2.05717 R13 2.91675 -0.00052 0.00000 -0.00256 -0.00256 2.91418 R14 2.05801 0.00002 0.00000 -0.00011 -0.00011 2.05790 R15 2.06466 -0.00129 0.00000 -0.00245 -0.00245 2.06220 R16 2.66336 -0.00127 0.00000 0.00115 0.00115 2.66450 R17 2.06458 0.00001 0.00000 -0.00008 -0.00008 2.06450 R18 2.06037 -0.00003 0.00000 -0.00004 -0.00004 2.06033 R19 2.05860 0.00003 0.00000 -0.00001 -0.00001 2.05860 R20 1.81229 -0.00016 0.00000 -0.00028 -0.00028 1.81201 R21 2.62289 0.00017 0.00000 0.00076 0.00076 2.62365 A1 1.89665 0.00013 0.00000 0.00330 0.00329 1.89994 A2 1.90879 -0.00027 0.00000 -0.00444 -0.00444 1.90435 A3 1.92860 0.00036 0.00000 0.00167 0.00166 1.93026 A4 1.88020 -0.00005 0.00000 0.00132 0.00132 1.88152 A5 1.93547 0.00016 0.00000 0.00043 0.00043 1.93590 A6 1.91329 -0.00034 0.00000 -0.00233 -0.00233 1.91096 A7 1.95626 0.00282 0.00000 0.01295 0.01296 1.96922 A8 1.93101 -0.00129 0.00000 -0.00196 -0.00198 1.92902 A9 1.83815 -0.00050 0.00000 -0.00205 -0.00203 1.83612 A10 1.91818 -0.00081 0.00000 -0.00104 -0.00107 1.91712 A11 1.89807 -0.00089 0.00000 -0.00680 -0.00680 1.89127 A12 1.92037 0.00070 0.00000 -0.00141 -0.00143 1.91894 A13 1.97534 -0.00286 0.00000 -0.01378 -0.01377 1.96158 A14 2.07565 0.00572 0.00000 0.01634 0.01634 2.09200 A15 2.00700 -0.00227 0.00000 -0.01110 -0.01109 1.99591 A16 1.92270 -0.00011 0.00000 0.00610 0.00594 1.92864 A17 1.93346 -0.00089 0.00000 -0.01253 -0.01251 1.92095 A18 1.94345 0.00158 0.00000 0.00963 0.00954 1.95298 A19 1.88452 0.00019 0.00000 -0.00220 -0.00214 1.88237 A20 1.88238 0.00069 0.00000 0.01064 0.01053 1.89290 A21 1.89555 -0.00148 0.00000 -0.01160 -0.01158 1.88398 A22 1.94036 0.00101 0.00000 -0.00061 -0.00062 1.93974 A23 1.93655 0.00134 0.00000 0.00703 0.00703 1.94358 A24 1.91214 -0.00416 0.00000 -0.00648 -0.00647 1.90567 A25 1.91760 -0.00070 0.00000 -0.00169 -0.00170 1.91591 A26 1.84046 0.00164 0.00000 0.00303 0.00303 1.84349 A27 1.91432 0.00085 0.00000 -0.00163 -0.00162 1.91270 A28 1.93375 0.00000 0.00000 0.00021 0.00021 1.93396 A29 1.93367 0.00001 0.00000 0.00032 0.00032 1.93399 A30 1.92141 -0.00002 0.00000 -0.00074 -0.00074 1.92068 A31 1.88198 0.00001 0.00000 0.00013 0.00013 1.88212 A32 1.89409 0.00000 0.00000 -0.00016 -0.00016 1.89393 A33 1.89780 0.00000 0.00000 0.00025 0.00025 1.89805 A34 1.89501 0.00008 0.00000 0.00036 0.00036 1.89536 A35 1.87949 -0.00399 0.00000 -0.00293 -0.00293 1.87655 A36 1.75442 -0.00060 0.00000 0.00260 0.00260 1.75702 D1 -1.04272 -0.00014 0.00000 0.00109 0.00108 -1.04163 D2 1.10498 -0.00012 0.00000 0.00755 0.00756 1.11253 D3 -3.10375 -0.00025 0.00000 0.00366 0.00366 -3.10009 D4 1.06158 0.00036 0.00000 0.00662 0.00662 1.06821 D5 -3.07391 0.00038 0.00000 0.01309 0.01310 -3.06081 D6 -0.99946 0.00025 0.00000 0.00920 0.00920 -0.99025 D7 3.13547 0.00018 0.00000 0.00705 0.00705 -3.14067 D8 -1.00003 0.00020 0.00000 0.01352 0.01352 -0.98651 D9 1.07443 0.00007 0.00000 0.00963 0.00963 1.08405 D10 2.96154 0.00003 0.00000 0.03192 0.03194 2.99348 D11 -0.88487 -0.00031 0.00000 0.01535 0.01536 -0.86951 D12 0.80663 0.00030 0.00000 0.02610 0.02610 0.83273 D13 -3.03979 -0.00003 0.00000 0.00953 0.00953 -3.03026 D14 -1.29655 0.00049 0.00000 0.03268 0.03267 -1.26389 D15 1.14022 0.00016 0.00000 0.01611 0.01609 1.15631 D16 3.13698 -0.00108 0.00000 -0.01515 -0.01514 3.12185 D17 -1.05810 -0.00107 0.00000 -0.01464 -0.01463 -1.07273 D18 1.04173 -0.00107 0.00000 -0.01460 -0.01459 1.02714 D19 -0.97658 0.00104 0.00000 -0.00072 -0.00073 -0.97731 D20 1.11152 0.00106 0.00000 -0.00021 -0.00022 1.11130 D21 -3.07183 0.00105 0.00000 -0.00018 -0.00018 -3.07201 D22 1.11307 -0.00013 0.00000 -0.01065 -0.01065 1.10242 D23 -3.08202 -0.00012 0.00000 -0.01014 -0.01014 -3.09216 D24 -0.98218 -0.00012 0.00000 -0.01010 -0.01011 -0.99229 D25 -3.01329 0.00130 0.00000 -0.00411 -0.00411 -3.01740 D26 1.17009 -0.00128 0.00000 -0.01470 -0.01470 1.15539 D27 -0.93174 -0.00015 0.00000 -0.00834 -0.00834 -0.94008 D28 -0.39992 0.00000 0.00000 -0.00272 -0.00275 -0.40267 D29 -2.48389 0.00040 0.00000 0.00405 0.00406 -2.47983 D30 1.68777 0.00182 0.00000 0.02083 0.02085 1.70863 D31 2.02467 -0.00049 0.00000 -0.02034 -0.02037 2.00430 D32 -0.05931 -0.00009 0.00000 -0.01356 -0.01356 -0.07287 D33 -2.17083 0.00133 0.00000 0.00321 0.00323 -2.16759 D34 2.89839 -0.00116 0.00000 -0.01245 -0.01249 2.88590 D35 -1.24514 -0.00040 0.00000 -0.01009 -0.01013 -1.25527 D36 0.87110 -0.00123 0.00000 -0.01188 -0.01192 0.85918 D37 -1.27333 0.00012 0.00000 0.00787 0.00792 -1.26541 D38 0.86633 0.00088 0.00000 0.01023 0.01028 0.87661 D39 2.98257 0.00005 0.00000 0.00845 0.00849 2.99106 D40 0.76482 -0.00007 0.00000 0.00485 0.00485 0.76967 D41 2.90448 0.00069 0.00000 0.00721 0.00721 2.91169 D42 -1.26246 -0.00014 0.00000 0.00543 0.00542 -1.25705 D43 -1.21863 0.00076 0.00000 0.00461 0.00460 -1.21403 D44 2.97491 0.00081 0.00000 0.00699 0.00699 2.98190 D45 0.91097 0.00029 0.00000 0.00812 0.00813 0.91910 D46 0.92107 -0.00112 0.00000 0.00686 0.00686 0.92793 Item Value Threshold Converged? Maximum Force 0.005717 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.118140 0.001800 NO RMS Displacement 0.029174 0.001200 NO Predicted change in Energy=-2.667009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135687 0.022162 1.514050 2 1 0 0.475498 0.842044 1.792775 3 1 0 0.689150 -0.916196 1.840913 4 1 0 2.086068 0.137346 2.033273 5 6 0 1.375582 0.015292 0.011978 6 6 0 0.092453 -0.141146 -0.789875 7 1 0 0.250666 0.002198 -1.858355 8 1 0 -0.691739 0.924578 -0.482149 9 6 0 -0.876478 -1.242826 -0.447514 10 1 0 -0.365282 -2.051924 0.080060 11 1 0 -1.307195 -1.657412 -1.357276 12 6 0 -2.033164 -0.736831 0.438027 13 1 0 -2.849518 -1.456989 0.467116 14 1 0 -1.692868 -0.523340 1.452667 15 6 0 2.103926 1.284019 -0.419001 16 1 0 2.296367 1.274753 -1.494365 17 1 0 1.507383 2.168476 -0.194088 18 1 0 3.057196 1.362738 0.102334 19 8 0 2.203157 -1.130757 -0.231515 20 1 0 2.477533 -1.120163 -1.150237 21 8 0 -2.577570 0.431451 -0.133660 22 8 0 -1.634086 1.441124 0.000461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088919 0.000000 3 H 1.089380 1.771827 0.000000 4 H 1.089075 1.774366 1.760208 0.000000 5 C 1.521123 2.159840 2.164223 2.146001 0.000000 6 C 2.534379 2.789886 2.806741 3.467308 1.521139 7 H 3.486657 3.753218 3.836705 4.304850 2.182603 8 H 2.852833 2.558229 3.269851 3.829268 2.311879 9 C 3.081677 3.345656 2.791913 4.103152 2.620262 10 H 2.934461 3.466317 2.345700 3.823226 2.703447 11 H 4.127124 4.398647 3.842293 5.121642 3.445300 12 C 3.431546 3.259075 3.067776 4.503006 3.516640 13 H 4.377878 4.254251 3.834311 5.418003 4.497358 14 H 2.881331 2.584910 2.445216 3.879944 3.432360 15 C 2.503289 2.781919 3.456841 2.707181 1.525089 16 H 3.459296 3.782604 4.302033 3.712432 2.168677 17 H 2.768133 2.602275 3.784962 3.069447 2.167034 18 H 2.735376 3.129517 3.718043 2.484593 2.156756 19 O 2.348555 3.312778 2.575503 2.598280 1.434432 20 H 3.194351 4.064445 3.490973 3.445186 1.963236 21 O 4.082982 3.633312 4.048030 5.150884 3.977664 22 O 3.460643 2.832249 3.787037 4.435280 3.330351 6 7 8 9 10 6 C 0.000000 7 H 1.089601 0.000000 8 H 1.358463 1.906006 0.000000 9 C 1.506565 2.193402 2.175539 0.000000 10 H 2.148809 2.890720 3.046674 1.092838 0.000000 11 H 2.140099 2.330733 2.794872 1.088607 1.763173 12 C 2.526030 3.321959 2.325172 1.542120 2.153936 13 H 3.459286 4.141037 3.350966 2.185246 2.583639 14 H 2.891788 3.875098 2.615767 2.189712 2.446039 15 C 2.492923 2.673832 2.819385 3.907502 4.180259 16 H 2.712621 2.436551 3.174269 4.183426 4.542023 17 H 2.773327 3.006973 2.542912 4.169413 4.625344 18 H 3.442005 3.684016 3.819439 4.750272 4.834642 19 O 2.397116 2.782519 3.559163 3.089234 2.746362 20 H 2.603255 2.592307 3.830351 3.429031 3.234718 21 O 2.808471 3.340322 1.980145 2.407368 3.332724 22 O 2.471669 3.012972 1.178028 2.824578 3.717202 11 12 13 14 15 11 H 0.000000 12 C 2.144205 0.000000 13 H 2.397360 1.088994 0.000000 14 H 3.054610 1.091272 1.783493 0.000000 15 C 4.600883 4.683358 5.730177 4.602753 0.000000 16 H 4.647801 5.150286 6.147354 5.275617 1.092487 17 H 4.890018 4.623402 5.706468 4.494361 1.090282 18 H 5.504514 5.516578 6.555394 5.286189 1.089362 19 O 3.723879 4.306956 5.111167 4.287708 2.424075 20 H 3.828272 4.797489 5.577342 4.952126 2.540546 21 O 2.733942 1.409995 2.000273 2.052012 4.767043 22 O 3.398711 2.257037 3.177122 2.443661 3.764753 16 17 18 19 20 16 H 0.000000 17 H 1.764074 0.000000 18 H 1.770889 1.771722 0.000000 19 O 2.718448 3.372008 2.656756 0.000000 20 H 2.426287 3.559572 2.840728 0.958876 0.000000 21 O 5.130101 4.439341 5.716080 5.030449 5.384700 22 O 4.208402 3.230436 4.693042 4.625237 4.978926 21 22 21 O 0.000000 22 O 1.388377 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112696 0.029886 1.522053 2 1 0 0.445940 0.847194 1.792589 3 1 0 0.667810 -0.909837 1.847240 4 1 0 2.057690 0.151100 2.049668 5 6 0 1.366402 0.020380 0.022267 6 6 0 0.091475 -0.144454 -0.790908 7 1 0 0.258783 -0.003049 -1.858261 8 1 0 -0.700755 0.918151 -0.493147 9 6 0 -0.875113 -1.250047 -0.454591 10 1 0 -0.364798 -2.055256 0.079743 11 1 0 -1.295410 -1.669077 -1.367186 12 6 0 -2.042361 -0.747537 0.418994 13 1 0 -2.855386 -1.471654 0.442464 14 1 0 -1.712452 -0.529779 1.436155 15 6 0 2.092406 1.291600 -0.405303 16 1 0 2.294755 1.280550 -1.478830 17 1 0 1.489469 2.173660 -0.188161 18 1 0 3.040449 1.376369 0.124543 19 8 0 2.201819 -1.122169 -0.210658 20 1 0 2.484562 -1.112555 -1.126850 21 8 0 -2.587251 0.416574 -0.160685 22 8 0 -1.650029 1.431248 -0.020537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6950748 1.0427092 0.9331607 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4290422242 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4132582619 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003440 -0.003147 0.001067 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002954040 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000005901 -0.000048934 -0.000014927 2 1 -0.000033667 0.000009403 -0.000002773 3 1 -0.000010012 -0.000026765 0.000003461 4 1 0.000004666 0.000006971 0.000003839 5 6 -0.000079939 0.000044640 0.000011868 6 6 -0.000009500 0.000076161 -0.000009657 7 1 -0.000001341 -0.000019922 -0.000011105 8 1 0.000087820 -0.000086629 -0.000033152 9 6 0.000021581 0.000001040 0.000045052 10 1 -0.000010389 -0.000009700 0.000015972 11 1 0.000013179 -0.000008398 -0.000008021 12 6 0.000021676 0.000024092 -0.000031517 13 1 -0.000009385 0.000001078 -0.000012366 14 1 0.000029317 0.000015787 0.000027442 15 6 0.000016097 -0.000021328 0.000001633 16 1 0.000015594 -0.000001456 -0.000003980 17 1 -0.000006896 0.000007301 -0.000008825 18 1 0.000002066 0.000006748 0.000011799 19 8 -0.000000633 0.000008429 -0.000039159 20 1 -0.000014739 -0.000002203 0.000007311 21 8 0.000129034 0.000104751 0.000014833 22 8 -0.000170430 -0.000081065 0.000032274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170430 RMS 0.000041062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194059 RMS 0.000050366 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21186 -0.00050 0.00303 0.00330 0.00352 Eigenvalues --- 0.00472 0.01307 0.02448 0.03195 0.03959 Eigenvalues --- 0.04180 0.04370 0.04433 0.04448 0.04550 Eigenvalues --- 0.04587 0.04873 0.06536 0.07036 0.07419 Eigenvalues --- 0.07995 0.09239 0.09820 0.10948 0.11442 Eigenvalues --- 0.11988 0.12405 0.12817 0.13101 0.14208 Eigenvalues --- 0.14834 0.15727 0.17713 0.18880 0.19778 Eigenvalues --- 0.20657 0.22411 0.23930 0.25078 0.27112 Eigenvalues --- 0.27540 0.27806 0.29426 0.31225 0.32434 Eigenvalues --- 0.32467 0.32923 0.33049 0.33135 0.33196 Eigenvalues --- 0.33244 0.33415 0.33531 0.33945 0.34103 Eigenvalues --- 0.35121 0.48879 0.49589 0.66990 1.38808 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93780 0.15016 0.14229 0.11609 0.07712 D46 D32 A26 A16 A22 1 0.06702 0.06629 -0.05727 -0.05410 -0.05285 RFO step: Lambda0=2.550959793D-07 Lambda=-5.02663598D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09881802 RMS(Int)= 0.00627019 Iteration 2 RMS(Cart)= 0.00700129 RMS(Int)= 0.00005793 Iteration 3 RMS(Cart)= 0.00005170 RMS(Int)= 0.00004457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00003 0.00000 0.00057 0.00057 2.05832 R2 2.05863 0.00003 0.00000 -0.00004 -0.00004 2.05859 R3 2.05805 0.00001 0.00000 -0.00068 -0.00068 2.05738 R4 2.87451 -0.00001 0.00000 -0.00143 -0.00143 2.87308 R5 2.87454 -0.00010 0.00000 -0.00402 -0.00402 2.87051 R6 2.88200 0.00001 0.00000 0.00065 0.00065 2.88265 R7 2.71068 -0.00001 0.00000 -0.00072 -0.00072 2.70996 R8 2.05905 0.00001 0.00000 0.00060 0.00060 2.05965 R9 2.84700 -0.00003 0.00000 0.00056 0.00056 2.84756 R10 2.22615 0.00012 0.00000 -0.00456 -0.00456 2.22159 R11 2.06517 0.00001 0.00000 -0.00083 -0.00083 2.06434 R12 2.05717 0.00000 0.00000 0.00066 0.00066 2.05783 R13 2.91418 -0.00008 0.00000 -0.00045 -0.00045 2.91374 R14 2.05790 0.00001 0.00000 -0.00039 -0.00039 2.05752 R15 2.06220 0.00004 0.00000 0.00237 0.00237 2.06457 R16 2.66450 -0.00008 0.00000 0.00084 0.00084 2.66534 R17 2.06450 0.00001 0.00000 -0.00028 -0.00028 2.06422 R18 2.06033 0.00001 0.00000 0.00010 0.00010 2.06043 R19 2.05860 0.00001 0.00000 -0.00083 -0.00083 2.05777 R20 1.81201 -0.00001 0.00000 0.00058 0.00058 1.81260 R21 2.62365 -0.00018 0.00000 -0.00192 -0.00192 2.62173 A1 1.89994 0.00000 0.00000 0.00174 0.00176 1.90170 A2 1.90435 0.00001 0.00000 -0.00785 -0.00789 1.89646 A3 1.93026 -0.00001 0.00000 -0.00672 -0.00673 1.92353 A4 1.88152 0.00000 0.00000 0.00482 0.00479 1.88632 A5 1.93590 -0.00001 0.00000 0.00825 0.00824 1.94414 A6 1.91096 0.00001 0.00000 -0.00020 -0.00023 1.91072 A7 1.96922 -0.00006 0.00000 -0.00610 -0.00610 1.96312 A8 1.92902 0.00004 0.00000 0.00266 0.00266 1.93168 A9 1.83612 0.00001 0.00000 0.00396 0.00396 1.84008 A10 1.91712 0.00004 0.00000 0.00167 0.00168 1.91879 A11 1.89127 0.00000 0.00000 0.00029 0.00030 1.89156 A12 1.91894 -0.00003 0.00000 -0.00249 -0.00250 1.91644 A13 1.96158 0.00007 0.00000 -0.00174 -0.00202 1.95956 A14 2.09200 -0.00014 0.00000 -0.01304 -0.01324 2.07876 A15 1.99591 0.00005 0.00000 -0.00870 -0.00892 1.98700 A16 1.92864 0.00009 0.00000 0.00262 0.00259 1.93123 A17 1.92095 0.00003 0.00000 -0.00535 -0.00535 1.91560 A18 1.95298 -0.00019 0.00000 0.00776 0.00774 1.96073 A19 1.88237 -0.00003 0.00000 -0.00761 -0.00761 1.87477 A20 1.89290 0.00003 0.00000 0.00055 0.00052 1.89342 A21 1.88398 0.00008 0.00000 0.00151 0.00152 1.88550 A22 1.93974 0.00005 0.00000 -0.00497 -0.00495 1.93479 A23 1.94358 0.00000 0.00000 -0.00336 -0.00342 1.94016 A24 1.90567 -0.00014 0.00000 0.01242 0.01241 1.91807 A25 1.91591 0.00000 0.00000 -0.00005 -0.00006 1.91585 A26 1.84349 0.00006 0.00000 -0.00952 -0.00949 1.83400 A27 1.91270 0.00003 0.00000 0.00549 0.00547 1.91817 A28 1.93396 0.00001 0.00000 -0.00718 -0.00718 1.92678 A29 1.93399 0.00000 0.00000 0.00150 0.00149 1.93548 A30 1.92068 0.00000 0.00000 0.00591 0.00590 1.92658 A31 1.88212 0.00000 0.00000 0.00142 0.00142 1.88354 A32 1.89393 0.00000 0.00000 -0.00407 -0.00406 1.88987 A33 1.89805 0.00000 0.00000 0.00235 0.00233 1.90038 A34 1.89536 -0.00001 0.00000 -0.00013 -0.00013 1.89523 A35 1.87655 -0.00019 0.00000 0.00757 0.00757 1.88412 A36 1.75702 -0.00007 0.00000 -0.00319 -0.00319 1.75383 D1 -1.04163 -0.00001 0.00000 -0.04805 -0.04804 -1.08967 D2 1.11253 0.00002 0.00000 -0.04830 -0.04829 1.06424 D3 -3.10009 0.00002 0.00000 -0.04762 -0.04760 3.13550 D4 1.06821 -0.00002 0.00000 -0.04486 -0.04487 1.02334 D5 -3.06081 0.00001 0.00000 -0.04511 -0.04513 -3.10594 D6 -0.99025 0.00001 0.00000 -0.04442 -0.04443 -1.03468 D7 -3.14067 -0.00001 0.00000 -0.03396 -0.03396 3.10855 D8 -0.98651 0.00002 0.00000 -0.03421 -0.03422 -1.02073 D9 1.08405 0.00001 0.00000 -0.03352 -0.03352 1.05053 D10 2.99348 0.00004 0.00000 0.15553 0.15553 -3.13418 D11 -0.86951 0.00004 0.00000 0.12160 0.12160 -0.74791 D12 0.83273 0.00000 0.00000 0.15520 0.15520 0.98792 D13 -3.03026 0.00001 0.00000 0.12127 0.12127 -2.90900 D14 -1.26389 0.00002 0.00000 0.15706 0.15707 -1.10682 D15 1.15631 0.00002 0.00000 0.12313 0.12314 1.27944 D16 3.12185 0.00001 0.00000 -0.18706 -0.18707 2.93478 D17 -1.07273 0.00001 0.00000 -0.18900 -0.18901 -1.26174 D18 1.02714 0.00001 0.00000 -0.18123 -0.18122 0.84592 D19 -0.97731 -0.00002 0.00000 -0.19181 -0.19181 -1.16912 D20 1.11130 -0.00002 0.00000 -0.19375 -0.19375 0.91755 D21 -3.07201 -0.00002 0.00000 -0.18598 -0.18597 3.02520 D22 1.10242 -0.00002 0.00000 -0.19196 -0.19196 0.91046 D23 -3.09216 -0.00001 0.00000 -0.19389 -0.19390 2.99713 D24 -0.99229 -0.00001 0.00000 -0.18612 -0.18611 -1.17840 D25 -3.01740 -0.00004 0.00000 -0.14788 -0.14788 3.11791 D26 1.15539 0.00003 0.00000 -0.14304 -0.14304 1.01235 D27 -0.94008 0.00000 0.00000 -0.14378 -0.14378 -1.08386 D28 -0.40267 0.00001 0.00000 -0.02117 -0.02123 -0.42390 D29 -2.47983 -0.00003 0.00000 -0.01003 -0.01009 -2.48993 D30 1.70863 -0.00003 0.00000 -0.01340 -0.01344 1.69518 D31 2.00430 0.00002 0.00000 -0.05311 -0.05306 1.95124 D32 -0.07287 -0.00002 0.00000 -0.04196 -0.04192 -0.11478 D33 -2.16759 -0.00002 0.00000 -0.04534 -0.04527 -2.21286 D34 2.88590 -0.00003 0.00000 -0.06160 -0.06161 2.82429 D35 -1.25527 0.00000 0.00000 -0.06760 -0.06759 -1.32286 D36 0.85918 -0.00005 0.00000 -0.05461 -0.05460 0.80458 D37 -1.26541 -0.00003 0.00000 -0.05292 -0.05292 -1.31833 D38 0.87661 0.00001 0.00000 -0.05891 -0.05890 0.81771 D39 2.99106 -0.00004 0.00000 -0.04592 -0.04591 2.94515 D40 0.76967 0.00000 0.00000 -0.06079 -0.06080 0.70886 D41 2.91169 0.00003 0.00000 -0.06678 -0.06678 2.84490 D42 -1.25705 -0.00002 0.00000 -0.05379 -0.05379 -1.31084 D43 -1.21403 0.00005 0.00000 0.02890 0.02885 -1.18517 D44 2.98190 0.00003 0.00000 0.03364 0.03364 3.01554 D45 0.91910 -0.00002 0.00000 0.03617 0.03621 0.95531 D46 0.92793 -0.00005 0.00000 0.03791 0.03791 0.96584 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.304706 0.001800 NO RMS Displacement 0.098395 0.001200 NO Predicted change in Energy=-1.754155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137239 -0.055571 1.490364 2 1 0 0.475590 0.752927 1.798500 3 1 0 0.692417 -1.006835 1.780070 4 1 0 2.084061 0.049111 2.017503 5 6 0 1.381937 0.008450 -0.008817 6 6 0 0.107183 -0.177069 -0.813788 7 1 0 0.287525 -0.137986 -1.887971 8 1 0 -0.648623 0.929855 -0.555928 9 6 0 -0.872848 -1.243899 -0.399006 10 1 0 -0.369137 -2.030652 0.167238 11 1 0 -1.309026 -1.706776 -1.282931 12 6 0 -2.022019 -0.681506 0.461532 13 1 0 -2.864618 -1.370780 0.481300 14 1 0 -1.687609 -0.477317 1.481377 15 6 0 2.050624 1.325549 -0.389673 16 1 0 2.413064 1.284714 -1.419321 17 1 0 1.346903 2.154969 -0.314396 18 1 0 2.899190 1.522926 0.263577 19 8 0 2.262918 -1.085340 -0.298636 20 1 0 2.431426 -1.100329 -1.242785 21 8 0 -2.526781 0.498416 -0.123563 22 8 0 -1.546649 1.475743 -0.029028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089218 0.000000 3 H 1.089357 1.773165 0.000000 4 H 1.088717 1.769322 1.762971 0.000000 5 C 1.520368 2.154555 2.169414 2.144902 0.000000 6 C 2.526835 2.797260 2.785517 3.460551 1.519011 7 H 3.484531 3.797258 3.791221 4.302938 2.179542 8 H 2.889235 2.615051 3.317536 3.855622 2.295974 9 C 3.003713 3.261078 2.693441 4.031711 2.608578 10 H 2.814388 3.335100 2.185481 3.710401 2.693547 11 H 4.049921 4.327841 3.725274 5.048668 3.436081 12 C 3.381006 3.175394 3.035218 4.451375 3.504880 13 H 4.331611 4.171587 3.804177 5.372656 4.491740 14 H 2.856172 2.508683 2.456447 3.845783 3.446558 15 C 2.505255 2.756217 3.463022 2.724869 1.525433 16 H 3.448240 3.793544 4.295104 3.666977 2.163699 17 H 2.861399 2.681276 3.848655 3.227351 2.168445 18 H 2.664795 2.970308 3.683652 2.431631 2.160994 19 O 2.351191 3.312363 2.606463 2.585241 1.434050 20 H 3.199459 4.063160 3.488630 3.474385 1.963032 21 O 4.041869 3.573980 4.031480 5.103518 3.940978 22 O 3.443360 2.819888 3.801242 4.405181 3.275664 6 7 8 9 10 6 C 0.000000 7 H 1.089918 0.000000 8 H 1.364923 1.947048 0.000000 9 C 1.506861 2.187813 2.190915 0.000000 10 H 2.150597 2.870066 3.060341 1.092400 0.000000 11 H 2.136761 2.318653 2.813626 1.088959 1.758203 12 C 2.532666 3.339098 2.349027 1.541884 2.153793 13 H 3.454533 4.131493 3.358482 2.181327 2.600287 14 H 2.929029 3.920307 2.685189 2.187995 2.424496 15 C 2.492930 2.737764 2.733158 3.892151 4.174863 16 H 2.796528 2.600313 3.200828 4.269912 4.609715 17 H 2.687880 2.975914 2.354011 4.060389 4.549307 18 H 3.441803 3.769428 3.689215 4.724681 4.828993 19 O 2.395315 2.706592 3.550251 3.141376 2.835202 20 H 2.537431 2.436941 3.752349 3.413328 3.270600 21 O 2.805433 3.382080 1.974983 2.418062 3.337091 22 O 2.466332 3.069851 1.175614 2.826188 3.704033 11 12 13 14 15 11 H 0.000000 12 C 2.145388 0.000000 13 H 2.375978 1.088790 0.000000 14 H 3.048983 1.092524 1.784316 0.000000 15 C 4.613042 4.619442 5.673482 4.552531 0.000000 16 H 4.777193 5.203229 6.206283 5.322999 1.092339 17 H 4.785927 4.471833 5.549861 4.400226 1.090334 18 H 5.525555 5.396018 6.453095 5.150023 1.088925 19 O 3.756834 4.370540 5.194363 4.375477 2.421930 20 H 3.789509 4.786782 5.576173 4.977515 2.599557 21 O 2.773073 1.410437 1.993461 2.057206 4.659142 22 O 3.428872 2.262818 3.178077 2.472981 3.618424 16 17 18 19 20 16 H 0.000000 17 H 1.764909 0.000000 18 H 1.767826 1.772887 0.000000 19 O 2.625955 3.367334 2.742988 0.000000 20 H 2.391638 3.554583 3.060947 0.959185 0.000000 21 O 5.167139 4.217347 5.535401 5.047786 5.328458 22 O 4.201039 2.985871 4.455708 4.598329 4.892283 21 22 21 O 0.000000 22 O 1.387359 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082371 -0.089848 1.513558 2 1 0 0.400398 0.698454 1.829610 3 1 0 0.649277 -1.056124 1.769370 4 1 0 2.016778 0.017388 2.061908 5 6 0 1.354815 0.018239 0.021710 6 6 0 0.099421 -0.168167 -0.812935 7 1 0 0.299765 -0.097419 -1.881943 8 1 0 -0.681090 0.918094 -0.541178 9 6 0 -0.869026 -1.262658 -0.445742 10 1 0 -0.362236 -2.055215 0.109556 11 1 0 -1.279603 -1.709480 -1.349959 12 6 0 -2.044588 -0.743553 0.406308 13 1 0 -2.874830 -1.447781 0.391315 14 1 0 -1.733701 -0.560683 1.437577 15 6 0 2.006854 1.356511 -0.311183 16 1 0 2.389813 1.349394 -1.334167 17 1 0 1.286949 2.171171 -0.228149 18 1 0 2.838928 1.551325 0.363693 19 8 0 2.260839 -1.051851 -0.279166 20 1 0 2.447815 -1.038807 -1.219861 21 8 0 -2.559162 0.442454 -0.157549 22 8 0 -1.598845 1.433965 -0.018043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6843251 1.0606234 0.9444060 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.7054475503 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6895701366 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.017217 0.002796 -0.003723 Ang= -2.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.001551762 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000595599 0.001859832 0.000641978 2 1 -0.000195728 -0.000146611 0.000032943 3 1 0.000783797 0.000482279 0.000135222 4 1 0.000286388 -0.000480277 -0.000047094 5 6 0.000793348 0.000086539 0.000036160 6 6 0.000483706 -0.002761344 0.001432885 7 1 -0.000655564 0.002564893 -0.000051604 8 1 -0.000407791 -0.001472577 0.000476376 9 6 -0.002043334 -0.000146469 -0.003778329 10 1 -0.000128657 -0.000019398 0.000040618 11 1 -0.000303870 0.000322245 -0.000051422 12 6 0.000348888 0.000343902 0.001537531 13 1 0.000021185 -0.000205950 0.000656097 14 1 -0.000424389 0.000561538 -0.000766840 15 6 0.000254196 0.000360745 -0.000803369 16 1 -0.000751543 0.000439643 -0.000173223 17 1 0.000689387 0.000374241 0.001005465 18 1 0.000641040 -0.000161758 -0.000539332 19 8 -0.000746888 -0.001174938 0.001093503 20 1 0.000583676 0.000436304 0.000529935 21 8 -0.000378240 -0.000879445 -0.000787834 22 8 0.000554794 -0.000383394 -0.000619668 ------------------------------------------------------------------- Cartesian Forces: Max 0.003778329 RMS 0.000943439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210081 RMS 0.001323877 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21176 0.00171 0.00305 0.00351 0.00374 Eigenvalues --- 0.00695 0.01308 0.02460 0.03196 0.03971 Eigenvalues --- 0.04184 0.04371 0.04433 0.04450 0.04551 Eigenvalues --- 0.04588 0.04873 0.06536 0.07037 0.07425 Eigenvalues --- 0.07996 0.09239 0.09818 0.10945 0.11440 Eigenvalues --- 0.11989 0.12404 0.12817 0.13101 0.14208 Eigenvalues --- 0.14835 0.15728 0.17712 0.18881 0.19786 Eigenvalues --- 0.20691 0.22412 0.23930 0.25080 0.27124 Eigenvalues --- 0.27540 0.27853 0.29433 0.31247 0.32434 Eigenvalues --- 0.32468 0.32927 0.33050 0.33135 0.33196 Eigenvalues --- 0.33246 0.33415 0.33533 0.33946 0.34104 Eigenvalues --- 0.35237 0.48880 0.49589 0.67025 1.39026 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93769 -0.15015 -0.14180 -0.11588 -0.07687 D32 D46 A26 A16 A22 1 -0.06661 -0.06623 0.05659 0.05455 0.05241 RFO step: Lambda0=1.790149305D-05 Lambda=-2.11838239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07040319 RMS(Int)= 0.00211828 Iteration 2 RMS(Cart)= 0.00258651 RMS(Int)= 0.00004660 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00004644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05832 0.00002 0.00000 -0.00034 -0.00034 2.05798 R2 2.05859 -0.00070 0.00000 -0.00037 -0.00037 2.05821 R3 2.05738 0.00018 0.00000 0.00058 0.00058 2.05795 R4 2.87308 0.00045 0.00000 0.00112 0.00112 2.87420 R5 2.87051 0.00373 0.00000 0.00552 0.00552 2.87604 R6 2.88265 0.00137 0.00000 0.00155 0.00155 2.88420 R7 2.70996 0.00014 0.00000 0.00068 0.00068 2.71064 R8 2.05965 0.00003 0.00000 -0.00024 -0.00024 2.05941 R9 2.84756 0.00221 0.00000 -0.00002 -0.00002 2.84754 R10 2.22159 0.00016 0.00000 0.00205 0.00205 2.22364 R11 2.06434 -0.00003 0.00000 0.00106 0.00106 2.06539 R12 2.05783 0.00003 0.00000 -0.00068 -0.00068 2.05715 R13 2.91374 -0.00025 0.00000 0.00073 0.00073 2.91447 R14 2.05752 0.00013 0.00000 0.00049 0.00049 2.05801 R15 2.06457 -0.00074 0.00000 -0.00237 -0.00237 2.06220 R16 2.66534 -0.00182 0.00000 -0.00105 -0.00105 2.66429 R17 2.06422 -0.00010 0.00000 0.00002 0.00002 2.06424 R18 2.06043 -0.00009 0.00000 -0.00008 -0.00008 2.06036 R19 2.05777 0.00015 0.00000 0.00069 0.00069 2.05846 R20 1.81260 -0.00043 0.00000 -0.00063 -0.00063 1.81196 R21 2.62173 -0.00121 0.00000 0.00169 0.00169 2.62342 A1 1.90170 -0.00010 0.00000 -0.00137 -0.00136 1.90034 A2 1.89646 0.00025 0.00000 0.00748 0.00746 1.90392 A3 1.92353 0.00021 0.00000 0.00604 0.00604 1.92957 A4 1.88632 -0.00035 0.00000 -0.00470 -0.00473 1.88159 A5 1.94414 0.00031 0.00000 -0.00527 -0.00528 1.93886 A6 1.91072 -0.00034 0.00000 -0.00205 -0.00207 1.90865 A7 1.96312 0.00246 0.00000 0.00975 0.00975 1.97287 A8 1.93168 -0.00136 0.00000 -0.00350 -0.00350 1.92818 A9 1.84008 -0.00069 0.00000 -0.00551 -0.00552 1.83456 A10 1.91879 -0.00072 0.00000 -0.00292 -0.00292 1.91588 A11 1.89156 -0.00052 0.00000 0.00029 0.00030 1.89187 A12 1.91644 0.00086 0.00000 0.00187 0.00185 1.91829 A13 1.95956 -0.00221 0.00000 -0.00013 -0.00043 1.95912 A14 2.07876 0.00507 0.00000 0.01779 0.01757 2.09633 A15 1.98700 -0.00156 0.00000 0.00748 0.00726 1.99426 A16 1.93123 -0.00031 0.00000 -0.00385 -0.00388 1.92736 A17 1.91560 0.00103 0.00000 0.00655 0.00655 1.92215 A18 1.96073 -0.00098 0.00000 -0.00620 -0.00622 1.95451 A19 1.87477 0.00001 0.00000 0.00697 0.00698 1.88174 A20 1.89342 0.00072 0.00000 -0.00112 -0.00115 1.89227 A21 1.88550 -0.00044 0.00000 -0.00179 -0.00178 1.88373 A22 1.93479 0.00187 0.00000 0.00353 0.00354 1.93832 A23 1.94016 0.00092 0.00000 0.00469 0.00466 1.94481 A24 1.91807 -0.00512 0.00000 -0.01193 -0.01193 1.90614 A25 1.91585 -0.00069 0.00000 0.00004 0.00003 1.91588 A26 1.83400 0.00122 0.00000 0.00688 0.00690 1.84090 A27 1.91817 0.00181 0.00000 -0.00327 -0.00328 1.91489 A28 1.92678 0.00009 0.00000 0.00470 0.00470 1.93148 A29 1.93548 0.00055 0.00000 0.00034 0.00034 1.93581 A30 1.92658 0.00016 0.00000 -0.00324 -0.00324 1.92334 A31 1.88354 -0.00021 0.00000 -0.00065 -0.00065 1.88288 A32 1.88987 -0.00017 0.00000 0.00149 0.00149 1.89136 A33 1.90038 -0.00046 0.00000 -0.00264 -0.00265 1.89774 A34 1.89523 0.00011 0.00000 0.00045 0.00045 1.89569 A35 1.88412 -0.00521 0.00000 -0.00649 -0.00649 1.87763 A36 1.75383 -0.00299 0.00000 0.00220 0.00220 1.75603 D1 -1.08967 0.00020 0.00000 0.01635 0.01635 -1.07332 D2 1.06424 0.00003 0.00000 0.01701 0.01701 1.08125 D3 3.13550 -0.00006 0.00000 0.01420 0.01422 -3.13347 D4 1.02334 0.00042 0.00000 0.01520 0.01519 1.03853 D5 -3.10594 0.00026 0.00000 0.01586 0.01584 -3.09009 D6 -1.03468 0.00017 0.00000 0.01306 0.01306 -1.02163 D7 3.10855 -0.00003 0.00000 0.00472 0.00472 3.11327 D8 -1.02073 -0.00020 0.00000 0.00538 0.00537 -1.01535 D9 1.05053 -0.00029 0.00000 0.00257 0.00258 1.05312 D10 -3.13418 -0.00168 0.00000 -0.12855 -0.12855 3.02046 D11 -0.74791 -0.00099 0.00000 -0.09521 -0.09522 -0.84314 D12 0.98792 -0.00114 0.00000 -0.12880 -0.12880 0.85912 D13 -2.90900 -0.00045 0.00000 -0.09547 -0.09548 -3.00448 D14 -1.10682 -0.00144 0.00000 -0.12952 -0.12951 -1.23633 D15 1.27944 -0.00075 0.00000 -0.09619 -0.09619 1.18325 D16 2.93478 -0.00038 0.00000 0.09486 0.09486 3.02963 D17 -1.26174 -0.00023 0.00000 0.09733 0.09732 -1.16441 D18 0.84592 -0.00034 0.00000 0.09207 0.09207 0.93799 D19 -1.16912 0.00129 0.00000 0.10280 0.10279 -1.06633 D20 0.91755 0.00145 0.00000 0.10526 0.10526 1.02281 D21 3.02520 0.00134 0.00000 0.10001 0.10001 3.12521 D22 0.91046 0.00074 0.00000 0.10251 0.10251 1.01296 D23 2.99713 0.00089 0.00000 0.10497 0.10498 3.10210 D24 -1.17840 0.00078 0.00000 0.09972 0.09973 -1.07868 D25 3.11791 0.00172 0.00000 0.07913 0.07913 -3.08614 D26 1.01235 -0.00052 0.00000 0.07056 0.07056 1.08291 D27 -1.08386 0.00016 0.00000 0.07283 0.07283 -1.01103 D28 -0.42390 0.00038 0.00000 0.01108 0.01101 -0.41289 D29 -2.48993 -0.00008 0.00000 0.00077 0.00070 -2.48923 D30 1.69518 0.00041 0.00000 0.00260 0.00256 1.69774 D31 1.95124 0.00088 0.00000 0.04192 0.04197 1.99321 D32 -0.11478 0.00042 0.00000 0.03161 0.03166 -0.08312 D33 -2.21286 0.00091 0.00000 0.03345 0.03352 -2.17934 D34 2.82429 0.00039 0.00000 0.05668 0.05667 2.88096 D35 -1.32286 0.00145 0.00000 0.06248 0.06248 -1.26038 D36 0.80458 0.00087 0.00000 0.05335 0.05335 0.85793 D37 -1.31833 -0.00014 0.00000 0.04692 0.04692 -1.27141 D38 0.81771 0.00092 0.00000 0.05272 0.05273 0.87044 D39 2.94515 0.00033 0.00000 0.04359 0.04359 2.98874 D40 0.70886 0.00001 0.00000 0.05360 0.05359 0.76245 D41 2.84490 0.00107 0.00000 0.05940 0.05940 2.90431 D42 -1.31084 0.00049 0.00000 0.05027 0.05026 -1.26058 D43 -1.18517 0.00155 0.00000 -0.02308 -0.02312 -1.20829 D44 3.01554 0.00127 0.00000 -0.02504 -0.02503 2.99051 D45 0.95531 0.00051 0.00000 -0.02727 -0.02725 0.92807 D46 0.96584 -0.00186 0.00000 -0.03776 -0.03776 0.92808 Item Value Threshold Converged? Maximum Force 0.005210 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.221627 0.001800 NO RMS Displacement 0.070568 0.001200 NO Predicted change in Energy=-1.282848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145040 0.006364 1.512864 2 1 0 0.501842 0.835274 1.804767 3 1 0 0.683700 -0.927149 1.832220 4 1 0 2.100470 0.098729 2.027251 5 6 0 1.378674 0.015260 0.009978 6 6 0 0.096395 -0.149486 -0.793079 7 1 0 0.260022 -0.020706 -1.862793 8 1 0 -0.684292 0.919651 -0.493728 9 6 0 -0.879463 -1.243049 -0.443184 10 1 0 -0.371280 -2.052645 0.086780 11 1 0 -1.315419 -1.660181 -1.349270 12 6 0 -2.030912 -0.727309 0.443817 13 1 0 -2.852710 -1.441347 0.472561 14 1 0 -1.689016 -0.516928 1.458566 15 6 0 2.091019 1.297411 -0.412036 16 1 0 2.361449 1.257951 -1.469644 17 1 0 1.449505 2.166265 -0.262720 18 1 0 3.001808 1.430815 0.170391 19 8 0 2.220765 -1.117767 -0.244293 20 1 0 2.441733 -1.131651 -1.177231 21 8 0 -2.569335 0.443098 -0.128904 22 8 0 -1.617231 1.446000 -0.006692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089038 0.000000 3 H 1.089160 1.771993 0.000000 4 H 1.089023 1.774150 1.760028 0.000000 5 C 1.520963 2.159288 2.166030 2.144142 0.000000 6 C 2.537975 2.807658 2.800336 3.468744 1.521933 7 H 3.489849 3.773880 3.828088 4.305107 2.181730 8 H 2.864779 2.587878 3.269879 3.845015 2.308131 9 C 3.079897 3.358677 2.778621 4.096757 2.624477 10 H 2.927877 3.471873 2.329439 3.808331 2.710068 11 H 4.125899 4.413353 3.828275 5.114973 3.451491 12 C 3.430423 3.272413 3.055604 4.500879 3.516375 13 H 4.377226 4.267411 3.823516 5.415061 4.498922 14 H 2.882474 2.597722 2.436736 3.881061 3.433999 15 C 2.503381 2.766455 3.459176 2.717912 1.526252 16 H 3.455644 3.789269 4.300210 3.693261 2.167812 17 H 2.812573 2.635167 3.813717 3.153161 2.169378 18 H 2.697941 3.045602 3.700716 2.456582 2.159652 19 O 2.347010 3.311754 2.590523 2.579583 1.434407 20 H 3.195794 4.065008 3.491317 3.449493 1.963407 21 O 4.084449 3.650344 4.038047 5.155062 3.973551 22 O 3.465796 2.853916 3.782554 4.446724 3.320051 6 7 8 9 10 6 C 0.000000 7 H 1.089791 0.000000 8 H 1.357254 1.910586 0.000000 9 C 1.506853 2.192678 2.172077 0.000000 10 H 2.148229 2.885854 3.044587 1.092958 0.000000 11 H 2.141207 2.331008 2.790306 1.088599 1.762857 12 C 2.527692 3.326877 2.324833 1.542269 2.153687 13 H 3.459476 4.142608 3.348144 2.184403 2.584571 14 H 2.897000 3.882835 2.623867 2.190726 2.444719 15 C 2.493438 2.682290 2.802094 3.908794 4.187435 16 H 2.751198 2.491090 3.216116 4.220442 4.566215 17 H 2.734024 2.959382 2.482036 4.132805 4.608320 18 H 3.444859 3.709197 3.780169 4.752924 4.849662 19 O 2.398266 2.769043 3.557056 3.109126 2.775303 20 H 2.571543 2.542451 3.800928 3.403172 3.218540 21 O 2.810410 3.350634 1.978278 2.407807 3.332672 22 O 2.469918 3.020003 1.176700 2.822377 3.715057 11 12 13 14 15 11 H 0.000000 12 C 2.144141 0.000000 13 H 2.393788 1.089050 0.000000 14 H 3.054594 1.091269 1.783520 0.000000 15 C 4.607557 4.671433 5.720469 4.591257 0.000000 16 H 4.695673 5.186080 6.184322 5.303854 1.092348 17 H 4.844284 4.580967 5.662558 4.473551 1.090294 18 H 5.522869 5.482748 6.528094 5.239936 1.089291 19 O 3.744300 4.324663 5.134076 4.306637 2.424471 20 H 3.798043 4.774499 5.554175 4.938461 2.570772 21 O 2.735943 1.409880 1.998299 2.053454 4.746463 22 O 3.397347 2.257733 3.176927 2.450554 3.733296 16 17 18 19 20 16 H 0.000000 17 H 1.764466 0.000000 18 H 1.769083 1.771473 0.000000 19 O 2.676811 3.373432 2.697641 0.000000 20 H 2.408766 3.563298 2.948899 0.958850 0.000000 21 O 5.174379 4.374733 5.665933 5.039313 5.356270 22 O 4.243287 3.160570 4.622458 4.621641 4.948701 21 22 21 O 0.000000 22 O 1.388254 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116736 0.006099 1.522541 2 1 0 0.465599 0.830522 1.809508 3 1 0 0.657993 -0.930802 1.835656 4 1 0 2.066434 0.103373 2.046547 5 6 0 1.365198 0.019166 0.022066 6 6 0 0.091980 -0.151961 -0.793967 7 1 0 0.265409 -0.020231 -1.861775 8 1 0 -0.698186 0.911829 -0.500494 9 6 0 -0.880567 -1.252114 -0.455703 10 1 0 -0.372703 -2.059549 0.077850 11 1 0 -1.304950 -1.670254 -1.366805 12 6 0 -2.043897 -0.745050 0.420735 13 1 0 -2.861541 -1.464158 0.440062 14 1 0 -1.713376 -0.534432 1.439196 15 6 0 2.073807 1.306422 -0.390596 16 1 0 2.354946 1.270547 -1.445536 17 1 0 1.425523 2.171058 -0.246123 18 1 0 2.977942 1.444336 0.201075 19 8 0 2.216709 -1.108219 -0.225833 20 1 0 2.446997 -1.119049 -1.156554 21 8 0 -2.583792 0.423081 -0.155237 22 8 0 -1.639121 1.431568 -0.021813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6899524 1.0442862 0.9341432 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4461837788 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4303917798 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.014307 -0.002963 0.003275 Ang= 1.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002796226 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000356675 0.000342057 -0.000151844 2 1 -0.000091157 -0.000048099 -0.000012973 3 1 0.000026901 -0.000101320 0.000002289 4 1 -0.000030665 0.000064225 0.000000672 5 6 0.000028055 -0.000036216 -0.000221670 6 6 0.000185240 -0.000253189 0.000143584 7 1 -0.000094292 0.000396927 0.000023977 8 1 0.000223186 0.000189034 -0.000068876 9 6 0.000432202 -0.000267698 0.000225372 10 1 -0.000107036 -0.000112307 0.000041053 11 1 0.000095179 0.000125177 -0.000096124 12 6 -0.000127245 -0.000130784 -0.000215934 13 1 0.000081922 -0.000069429 0.000148856 14 1 0.000102448 0.000199646 -0.000039250 15 6 0.000067326 -0.000271364 -0.000163590 16 1 -0.000391600 0.000159297 -0.000141137 17 1 0.000066107 0.000013604 0.000387440 18 1 0.000205401 -0.000248466 -0.000287825 19 8 -0.000379904 -0.000270074 0.000308870 20 1 0.000275482 0.000209938 0.000031419 21 8 0.000062108 0.000081794 -0.000090889 22 8 -0.000272984 0.000027246 0.000176578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432202 RMS 0.000193064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695475 RMS 0.000197222 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21159 0.00182 0.00304 0.00350 0.00420 Eigenvalues --- 0.00738 0.01302 0.02473 0.03196 0.03981 Eigenvalues --- 0.04162 0.04371 0.04432 0.04453 0.04546 Eigenvalues --- 0.04584 0.04863 0.06536 0.07037 0.07424 Eigenvalues --- 0.07990 0.09239 0.09818 0.10946 0.11442 Eigenvalues --- 0.11989 0.12405 0.12815 0.13100 0.14207 Eigenvalues --- 0.14835 0.15728 0.17713 0.18880 0.19784 Eigenvalues --- 0.20661 0.22413 0.23932 0.25086 0.27129 Eigenvalues --- 0.27540 0.27890 0.29415 0.31227 0.32435 Eigenvalues --- 0.32469 0.32924 0.33050 0.33137 0.33197 Eigenvalues --- 0.33248 0.33416 0.33534 0.33945 0.34120 Eigenvalues --- 0.35135 0.48882 0.49593 0.67041 1.39082 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93784 -0.14974 -0.14139 -0.11605 -0.07681 D46 D32 A26 A16 A22 1 -0.06590 -0.06539 0.05675 0.05415 0.05254 RFO step: Lambda0=6.441443511D-08 Lambda=-4.06511955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04277789 RMS(Int)= 0.00209916 Iteration 2 RMS(Cart)= 0.00220562 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 0.00001 0.00000 -0.00011 -0.00011 2.05787 R2 2.05821 0.00008 0.00000 0.00073 0.00073 2.05894 R3 2.05795 -0.00002 0.00000 0.00008 0.00008 2.05803 R4 2.87420 -0.00009 0.00000 0.00012 0.00012 2.87432 R5 2.87604 -0.00064 0.00000 -0.00434 -0.00434 2.87170 R6 2.88420 -0.00026 0.00000 -0.00383 -0.00383 2.88037 R7 2.71064 -0.00007 0.00000 -0.00010 -0.00010 2.71053 R8 2.05941 0.00001 0.00000 -0.00042 -0.00042 2.05898 R9 2.84754 -0.00033 0.00000 -0.00106 -0.00106 2.84648 R10 2.22364 0.00012 0.00000 0.00183 0.00183 2.22547 R11 2.06539 0.00005 0.00000 -0.00040 -0.00040 2.06499 R12 2.05715 -0.00001 0.00000 0.00013 0.00013 2.05729 R13 2.91447 0.00000 0.00000 -0.00044 -0.00044 2.91403 R14 2.05801 -0.00001 0.00000 -0.00023 -0.00023 2.05778 R15 2.06220 0.00003 0.00000 0.00036 0.00036 2.06256 R16 2.66429 0.00024 0.00000 0.00038 0.00038 2.66467 R17 2.06424 0.00003 0.00000 0.00047 0.00047 2.06471 R18 2.06036 0.00002 0.00000 0.00008 0.00008 2.06044 R19 2.05846 -0.00001 0.00000 0.00011 0.00011 2.05857 R20 1.81196 0.00003 0.00000 0.00011 0.00011 1.81207 R21 2.62342 0.00013 0.00000 -0.00062 -0.00062 2.62280 A1 1.90034 0.00001 0.00000 -0.00050 -0.00051 1.89983 A2 1.90392 0.00000 0.00000 -0.00002 -0.00003 1.90389 A3 1.92957 0.00000 0.00000 0.00017 0.00016 1.92973 A4 1.88159 0.00001 0.00000 0.00016 0.00016 1.88175 A5 1.93886 -0.00005 0.00000 -0.00360 -0.00360 1.93526 A6 1.90865 0.00003 0.00000 0.00383 0.00383 1.91248 A7 1.97287 -0.00024 0.00000 -0.00733 -0.00732 1.96555 A8 1.92818 0.00021 0.00000 0.00252 0.00252 1.93070 A9 1.83456 0.00004 0.00000 0.00311 0.00310 1.83766 A10 1.91588 0.00000 0.00000 0.00205 0.00205 1.91793 A11 1.89187 0.00007 0.00000 -0.00093 -0.00093 1.89094 A12 1.91829 -0.00007 0.00000 0.00065 0.00064 1.91894 A13 1.95912 0.00021 0.00000 0.00429 0.00429 1.96341 A14 2.09633 -0.00062 0.00000 -0.00983 -0.00983 2.08649 A15 1.99426 0.00030 0.00000 0.00264 0.00264 1.99690 A16 1.92736 0.00008 0.00000 0.00305 0.00306 1.93041 A17 1.92215 -0.00010 0.00000 -0.00264 -0.00264 1.91951 A18 1.95451 0.00000 0.00000 -0.00223 -0.00223 1.95228 A19 1.88174 0.00001 0.00000 0.00008 0.00008 1.88182 A20 1.89227 -0.00005 0.00000 0.00084 0.00084 1.89311 A21 1.88373 0.00005 0.00000 0.00097 0.00097 1.88469 A22 1.93832 -0.00024 0.00000 0.00194 0.00193 1.94025 A23 1.94481 -0.00002 0.00000 -0.00283 -0.00283 1.94199 A24 1.90614 0.00051 0.00000 0.00090 0.00090 1.90704 A25 1.91588 0.00007 0.00000 0.00030 0.00031 1.91619 A26 1.84090 -0.00008 0.00000 0.00355 0.00354 1.84445 A27 1.91489 -0.00025 0.00000 -0.00360 -0.00360 1.91129 A28 1.93148 -0.00001 0.00000 0.00262 0.00262 1.93409 A29 1.93581 -0.00011 0.00000 -0.00296 -0.00297 1.93284 A30 1.92334 -0.00001 0.00000 -0.00295 -0.00295 1.92039 A31 1.88288 0.00004 0.00000 -0.00111 -0.00111 1.88177 A32 1.89136 0.00003 0.00000 0.00345 0.00345 1.89481 A33 1.89774 0.00007 0.00000 0.00113 0.00112 1.89886 A34 1.89569 -0.00004 0.00000 -0.00076 -0.00076 1.89493 A35 1.87763 0.00070 0.00000 -0.00117 -0.00117 1.87646 A36 1.75603 0.00059 0.00000 0.00108 0.00108 1.75710 D1 -1.07332 0.00007 0.00000 0.04270 0.04269 -1.03063 D2 1.08125 0.00004 0.00000 0.04194 0.04194 1.12319 D3 -3.13347 0.00009 0.00000 0.04578 0.04578 -3.08769 D4 1.03853 0.00004 0.00000 0.03976 0.03976 1.07829 D5 -3.09009 0.00002 0.00000 0.03901 0.03901 -3.05109 D6 -1.02163 0.00006 0.00000 0.04284 0.04285 -0.97878 D7 3.11327 0.00004 0.00000 0.04018 0.04017 -3.12974 D8 -1.01535 0.00002 0.00000 0.03943 0.03942 -0.97593 D9 1.05312 0.00006 0.00000 0.04326 0.04326 1.09638 D10 3.02046 -0.00013 0.00000 -0.02296 -0.02296 2.99750 D11 -0.84314 -0.00012 0.00000 -0.02521 -0.02522 -0.86835 D12 0.85912 -0.00023 0.00000 -0.02252 -0.02252 0.83660 D13 -3.00448 -0.00022 0.00000 -0.02478 -0.02478 -3.02926 D14 -1.23633 -0.00017 0.00000 -0.02396 -0.02396 -1.26029 D15 1.18325 -0.00017 0.00000 -0.02622 -0.02621 1.15704 D16 3.02963 0.00039 0.00000 0.11920 0.11920 -3.13436 D17 -1.16441 0.00035 0.00000 0.11758 0.11758 -1.04683 D18 0.93799 0.00037 0.00000 0.11513 0.11513 1.05312 D19 -1.06633 0.00022 0.00000 0.11306 0.11306 -0.95327 D20 1.02281 0.00019 0.00000 0.11145 0.11144 1.13425 D21 3.12521 0.00020 0.00000 0.10899 0.10899 -3.04898 D22 1.01296 0.00026 0.00000 0.11358 0.11358 1.12654 D23 3.10210 0.00022 0.00000 0.11196 0.11196 -3.06912 D24 -1.07868 0.00023 0.00000 0.10951 0.10951 -0.96917 D25 -3.08614 0.00005 0.00000 0.08323 0.08323 -3.00292 D26 1.08291 0.00027 0.00000 0.09059 0.09059 1.17350 D27 -1.01103 0.00028 0.00000 0.08828 0.08828 -0.92275 D28 -0.41289 0.00006 0.00000 0.01879 0.01879 -0.39411 D29 -2.48923 0.00006 0.00000 0.01844 0.01844 -2.47078 D30 1.69774 0.00006 0.00000 0.02047 0.02047 1.71821 D31 1.99321 0.00003 0.00000 0.01699 0.01699 2.01020 D32 -0.08312 0.00003 0.00000 0.01664 0.01664 -0.06648 D33 -2.17934 0.00003 0.00000 0.01867 0.01867 -2.16067 D34 2.88096 0.00006 0.00000 -0.00114 -0.00114 2.87982 D35 -1.26038 -0.00003 0.00000 -0.00138 -0.00138 -1.26175 D36 0.85793 -0.00002 0.00000 -0.00711 -0.00711 0.85082 D37 -1.27141 0.00013 0.00000 0.00183 0.00183 -1.26958 D38 0.87044 0.00004 0.00000 0.00160 0.00160 0.87204 D39 2.98874 0.00006 0.00000 -0.00414 -0.00414 2.98461 D40 0.76245 0.00015 0.00000 0.00289 0.00289 0.76534 D41 2.90431 0.00006 0.00000 0.00265 0.00265 2.90696 D42 -1.26058 0.00007 0.00000 -0.00308 -0.00308 -1.26366 D43 -1.20829 -0.00034 0.00000 -0.00809 -0.00809 -1.21638 D44 2.99051 -0.00028 0.00000 -0.01281 -0.01282 2.97769 D45 0.92807 -0.00019 0.00000 -0.01332 -0.01331 0.91475 D46 0.92808 0.00016 0.00000 0.00689 0.00689 0.93497 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.173199 0.001800 NO RMS Displacement 0.042841 0.001200 NO Predicted change in Energy=-2.359277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131019 0.018800 1.511342 2 1 0 0.461522 0.832000 1.787668 3 1 0 0.692473 -0.924149 1.836356 4 1 0 2.077957 0.143760 2.034556 5 6 0 1.374984 0.014310 0.010018 6 6 0 0.092293 -0.140260 -0.790049 7 1 0 0.248381 0.000056 -1.859210 8 1 0 -0.689989 0.930614 -0.482945 9 6 0 -0.872437 -1.243211 -0.441168 10 1 0 -0.360582 -2.046870 0.093841 11 1 0 -1.298262 -1.666086 -1.349491 12 6 0 -2.033436 -0.734054 0.436737 13 1 0 -2.849816 -1.454105 0.465405 14 1 0 -1.696414 -0.516909 1.451894 15 6 0 2.104209 1.282118 -0.419123 16 1 0 2.274638 1.285576 -1.498341 17 1 0 1.518153 2.167467 -0.171067 18 1 0 3.068028 1.346768 0.084413 19 8 0 2.201083 -1.132265 -0.235527 20 1 0 2.487634 -1.111937 -1.150391 21 8 0 -2.575080 0.433401 -0.139457 22 8 0 -1.633593 1.443573 0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088979 0.000000 3 H 1.089546 1.771939 0.000000 4 H 1.089063 1.774117 1.760477 0.000000 5 C 1.521024 2.159414 2.163802 2.147017 0.000000 6 C 2.529951 2.779612 2.805834 3.464379 1.519636 7 H 3.484254 3.746636 3.835177 4.304580 2.182533 8 H 2.850378 2.547819 3.275744 3.823411 2.312301 9 C 3.069007 3.324703 2.781700 4.093619 2.614541 10 H 2.915678 3.439883 2.325035 3.809424 2.695864 11 H 4.113954 4.379388 3.829245 5.111376 3.437767 12 C 3.425689 3.240734 3.070123 4.497459 3.515603 13 H 4.371554 4.235518 3.835123 5.412795 4.495837 14 H 2.878350 2.566902 2.453658 3.875804 3.434339 15 C 2.503950 2.787643 3.456558 2.705011 1.524226 16 H 3.459881 3.780340 4.301899 3.718035 2.168096 17 H 2.756292 2.595493 3.777511 3.045249 2.165496 18 H 2.748023 3.155937 3.724195 2.496102 2.155778 19 O 2.349796 3.313266 2.571365 2.607044 1.434353 20 H 3.194338 4.064014 3.489774 3.447970 1.962898 21 O 4.078260 3.618514 4.052615 5.144024 3.975045 22 O 3.457851 2.821119 3.793193 4.427628 3.330829 6 7 8 9 10 6 C 0.000000 7 H 1.089568 0.000000 8 H 1.361267 1.908031 0.000000 9 C 1.506294 2.193807 2.181867 0.000000 10 H 2.149772 2.893986 3.050672 1.092747 0.000000 11 H 2.138870 2.329796 2.804238 1.088670 1.762795 12 C 2.525138 3.319184 2.328473 1.542037 2.153950 13 H 3.458086 4.137299 3.354267 2.185493 2.585674 14 H 2.892689 3.874648 2.617597 2.188638 2.443263 15 C 2.491696 2.676122 2.816943 3.903612 4.173786 16 H 2.701354 2.426624 3.153734 4.173303 4.537028 17 H 2.782413 3.026519 2.550091 4.173799 4.621738 18 H 3.439613 3.679907 3.823319 4.744627 4.824131 19 O 2.395530 2.780566 3.560194 3.082389 2.739912 20 H 2.609915 2.598693 3.835985 3.436612 3.245697 21 O 2.804860 3.334258 1.979589 2.408537 3.333193 22 O 2.472173 3.013772 1.177670 2.827178 3.716520 11 12 13 14 15 11 H 0.000000 12 C 2.144709 0.000000 13 H 2.397103 1.088931 0.000000 14 H 3.053996 1.091458 1.783769 0.000000 15 C 4.597206 4.681619 5.728147 4.602384 0.000000 16 H 4.636818 5.136432 6.133692 5.265177 1.092598 17 H 4.900715 4.626234 5.709644 4.491472 1.090338 18 H 5.495258 5.520770 6.558271 5.295584 1.089347 19 O 3.710969 4.306004 5.109449 4.291450 2.423291 20 H 3.831413 4.806438 5.587150 4.963084 2.532442 21 O 2.739032 1.410081 2.001004 2.051229 4.763851 22 O 3.406462 2.256665 3.176821 2.440281 3.764708 16 17 18 19 20 16 H 0.000000 17 H 1.763989 0.000000 18 H 1.771531 1.772268 0.000000 19 O 2.728748 3.370280 2.645669 0.000000 20 H 2.431975 3.557170 2.811908 0.958906 0.000000 21 O 5.108085 4.445508 5.720929 5.027154 5.388982 22 O 4.188643 3.238339 4.703372 4.625498 4.983864 21 22 21 O 0.000000 22 O 1.387926 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107017 0.023004 1.521096 2 1 0 0.429626 0.831675 1.791409 3 1 0 0.671351 -0.922996 1.841079 4 1 0 2.047935 0.153612 2.053707 5 6 0 1.365780 0.021277 0.022246 6 6 0 0.092050 -0.140873 -0.790535 7 1 0 0.257757 0.001295 -1.858003 8 1 0 -0.700074 0.924719 -0.490367 9 6 0 -0.868972 -1.250262 -0.451988 10 1 0 -0.357265 -2.051051 0.087447 11 1 0 -1.283108 -1.675133 -1.364774 12 6 0 -2.041805 -0.749259 0.414807 13 1 0 -2.853790 -1.474550 0.434900 14 1 0 -1.716198 -0.530769 1.433396 15 6 0 2.091046 1.294074 -0.398755 16 1 0 2.272070 1.299487 -1.476239 17 1 0 1.496906 2.175451 -0.155836 18 1 0 3.049425 1.364499 0.114301 19 8 0 2.201598 -1.119784 -0.215990 20 1 0 2.497009 -1.096888 -1.127971 21 8 0 -2.585228 0.415161 -0.165837 22 8 0 -1.651663 1.431234 -0.016207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6973992 1.0442389 0.9340814 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6394568893 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6236596798 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001263 0.000575 -0.000025 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002928626 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000310584 -0.000012085 0.000228975 2 1 0.000041649 -0.000003748 0.000017111 3 1 0.000093285 0.000124559 0.000025793 4 1 0.000057946 -0.000046836 -0.000002938 5 6 0.000081974 0.000123433 0.000213137 6 6 -0.000051536 -0.000219666 -0.000016121 7 1 -0.000043550 0.000009363 -0.000000720 8 1 -0.000259476 -0.000460950 0.000098190 9 6 -0.000642036 0.000212946 -0.000684633 10 1 0.000053458 0.000096906 -0.000055697 11 1 -0.000114013 -0.000057185 0.000067238 12 6 0.000128238 0.000172624 0.000325989 13 1 -0.000062689 0.000025705 -0.000041661 14 1 -0.000102138 -0.000094956 -0.000027226 15 6 0.000036846 0.000296072 -0.000010359 16 1 0.000151001 -0.000028838 0.000080239 17 1 0.000093612 0.000047746 -0.000104551 18 1 -0.000030372 0.000132941 0.000115424 19 8 0.000148263 -0.000038982 -0.000048017 20 1 -0.000068382 -0.000072323 0.000034381 21 8 -0.000158002 -0.000246702 0.000004296 22 8 0.000335337 0.000039978 -0.000218849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684633 RMS 0.000182189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407398 RMS 0.000325290 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21171 0.00253 0.00306 0.00344 0.00404 Eigenvalues --- 0.00678 0.01317 0.02481 0.03197 0.03986 Eigenvalues --- 0.04177 0.04372 0.04433 0.04453 0.04547 Eigenvalues --- 0.04581 0.04865 0.06536 0.07036 0.07420 Eigenvalues --- 0.07990 0.09239 0.09817 0.10946 0.11442 Eigenvalues --- 0.11989 0.12406 0.12813 0.13100 0.14206 Eigenvalues --- 0.14837 0.15729 0.17714 0.18878 0.19797 Eigenvalues --- 0.20680 0.22413 0.23952 0.25095 0.27141 Eigenvalues --- 0.27541 0.27968 0.29413 0.31233 0.32435 Eigenvalues --- 0.32470 0.32927 0.33052 0.33139 0.33197 Eigenvalues --- 0.33252 0.33417 0.33536 0.33945 0.34158 Eigenvalues --- 0.35211 0.48882 0.49603 0.67087 1.39332 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 0.93786 -0.14936 -0.14108 -0.11636 -0.07678 D46 D32 A26 A16 A22 1 -0.06546 -0.06466 0.05681 0.05393 0.05281 RFO step: Lambda0=7.509801227D-07 Lambda=-5.40078738D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01074243 RMS(Int)= 0.00011644 Iteration 2 RMS(Cart)= 0.00012453 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 -0.00002 0.00000 -0.00002 -0.00002 2.05785 R2 2.05894 -0.00014 0.00000 -0.00029 -0.00029 2.05866 R3 2.05803 0.00004 0.00000 0.00005 0.00005 2.05808 R4 2.87432 0.00018 0.00000 0.00023 0.00023 2.87455 R5 2.87170 0.00111 0.00000 0.00257 0.00257 2.87427 R6 2.88037 0.00047 0.00000 0.00175 0.00175 2.88212 R7 2.71053 0.00014 0.00000 0.00033 0.00033 2.71086 R8 2.05898 0.00000 0.00000 0.00008 0.00008 2.05907 R9 2.84648 0.00063 0.00000 0.00052 0.00052 2.84701 R10 2.22547 -0.00005 0.00000 -0.00067 -0.00067 2.22480 R11 2.06499 -0.00007 0.00000 0.00021 0.00021 2.06521 R12 2.05729 0.00001 0.00000 -0.00011 -0.00011 2.05718 R13 2.91403 -0.00002 0.00000 0.00026 0.00026 2.91428 R14 2.05778 0.00003 0.00000 0.00016 0.00016 2.05794 R15 2.06256 -0.00008 0.00000 -0.00025 -0.00025 2.06230 R16 2.66467 -0.00047 0.00000 -0.00032 -0.00032 2.66434 R17 2.06471 -0.00006 0.00000 -0.00020 -0.00020 2.06451 R18 2.06044 -0.00004 0.00000 -0.00006 -0.00006 2.06038 R19 2.05857 0.00003 0.00000 0.00007 0.00007 2.05863 R20 1.81207 -0.00006 0.00000 -0.00008 -0.00008 1.81199 R21 2.62280 -0.00027 0.00000 0.00069 0.00069 2.62349 A1 1.89983 -0.00003 0.00000 0.00014 0.00014 1.89997 A2 1.90389 0.00001 0.00000 0.00045 0.00045 1.90435 A3 1.92973 0.00003 0.00000 0.00050 0.00050 1.93023 A4 1.88175 -0.00004 0.00000 -0.00030 -0.00030 1.88145 A5 1.93526 0.00010 0.00000 0.00073 0.00073 1.93599 A6 1.91248 -0.00008 0.00000 -0.00153 -0.00153 1.91095 A7 1.96555 0.00049 0.00000 0.00377 0.00377 1.96932 A8 1.93070 -0.00037 0.00000 -0.00148 -0.00148 1.92922 A9 1.83766 -0.00010 0.00000 -0.00162 -0.00162 1.83604 A10 1.91793 -0.00004 0.00000 -0.00061 -0.00061 1.91732 A11 1.89094 -0.00013 0.00000 0.00000 0.00000 1.89094 A12 1.91894 0.00015 0.00000 -0.00011 -0.00012 1.91882 A13 1.96341 -0.00042 0.00000 -0.00148 -0.00148 1.96193 A14 2.08649 0.00116 0.00000 0.00553 0.00552 2.09202 A15 1.99690 -0.00049 0.00000 -0.00063 -0.00064 1.99626 A16 1.93041 -0.00012 0.00000 -0.00183 -0.00183 1.92859 A17 1.91951 0.00021 0.00000 0.00166 0.00166 1.92117 A18 1.95228 -0.00010 0.00000 0.00067 0.00067 1.95295 A19 1.88182 -0.00001 0.00000 0.00046 0.00046 1.88228 A20 1.89311 0.00011 0.00000 -0.00064 -0.00064 1.89247 A21 1.88469 -0.00008 0.00000 -0.00031 -0.00032 1.88438 A22 1.94025 0.00049 0.00000 -0.00060 -0.00060 1.93966 A23 1.94199 0.00006 0.00000 0.00136 0.00136 1.94335 A24 1.90704 -0.00108 0.00000 -0.00105 -0.00105 1.90599 A25 1.91619 -0.00014 0.00000 -0.00016 -0.00016 1.91602 A26 1.84445 0.00021 0.00000 -0.00113 -0.00113 1.84332 A27 1.91129 0.00047 0.00000 0.00147 0.00147 1.91276 A28 1.93409 0.00004 0.00000 -0.00017 -0.00017 1.93392 A29 1.93284 0.00018 0.00000 0.00124 0.00124 1.93408 A30 1.92039 0.00002 0.00000 0.00038 0.00038 1.92077 A31 1.88177 -0.00007 0.00000 0.00033 0.00033 1.88211 A32 1.89481 -0.00005 0.00000 -0.00096 -0.00096 1.89385 A33 1.89886 -0.00013 0.00000 -0.00088 -0.00088 1.89799 A34 1.89493 0.00006 0.00000 0.00037 0.00037 1.89530 A35 1.87646 -0.00141 0.00000 0.00007 0.00007 1.87652 A36 1.75710 -0.00112 0.00000 -0.00045 -0.00045 1.75665 D1 -1.03063 -0.00003 0.00000 -0.01013 -0.01013 -1.04076 D2 1.12319 0.00000 0.00000 -0.00929 -0.00929 1.11389 D3 -3.08769 -0.00007 0.00000 -0.01113 -0.01113 -3.09882 D4 1.07829 0.00002 0.00000 -0.00913 -0.00913 1.06915 D5 -3.05109 0.00006 0.00000 -0.00829 -0.00829 -3.05938 D6 -0.97878 -0.00001 0.00000 -0.01013 -0.01013 -0.98891 D7 -3.12974 -0.00002 0.00000 -0.01002 -0.01002 -3.13977 D8 -0.97593 0.00001 0.00000 -0.00918 -0.00918 -0.98511 D9 1.09638 -0.00005 0.00000 -0.01102 -0.01102 1.08536 D10 2.99750 -0.00014 0.00000 -0.00252 -0.00252 2.99499 D11 -0.86835 -0.00007 0.00000 0.00145 0.00145 -0.86691 D12 0.83660 0.00002 0.00000 -0.00284 -0.00284 0.83376 D13 -3.02926 0.00009 0.00000 0.00112 0.00112 -3.02814 D14 -1.26029 -0.00006 0.00000 -0.00234 -0.00234 -1.26263 D15 1.15704 0.00001 0.00000 0.00162 0.00162 1.15866 D16 -3.13436 -0.00030 0.00000 -0.02908 -0.02908 3.11975 D17 -1.04683 -0.00025 0.00000 -0.02796 -0.02796 -1.07480 D18 1.05312 -0.00028 0.00000 -0.02801 -0.02801 1.02511 D19 -0.95327 0.00004 0.00000 -0.02572 -0.02572 -0.97899 D20 1.13425 0.00009 0.00000 -0.02461 -0.02461 1.10964 D21 -3.04898 0.00006 0.00000 -0.02466 -0.02466 -3.07364 D22 1.12654 -0.00005 0.00000 -0.02617 -0.02617 1.10037 D23 -3.06912 0.00000 0.00000 -0.02506 -0.02506 -3.09418 D24 -0.96917 -0.00003 0.00000 -0.02511 -0.02511 -0.99427 D25 -3.00292 0.00024 0.00000 -0.01610 -0.01610 -3.01902 D26 1.17350 -0.00021 0.00000 -0.01963 -0.01963 1.15387 D27 -0.92275 -0.00018 0.00000 -0.01882 -0.01882 -0.94158 D28 -0.39411 -0.00004 0.00000 -0.00766 -0.00766 -0.40177 D29 -2.47078 -0.00008 0.00000 -0.00814 -0.00814 -2.47892 D30 1.71821 -0.00005 0.00000 -0.00929 -0.00929 1.70891 D31 2.01020 0.00008 0.00000 -0.00389 -0.00389 2.00631 D32 -0.06648 0.00003 0.00000 -0.00436 -0.00436 -0.07084 D33 -2.16067 0.00006 0.00000 -0.00552 -0.00552 -2.16619 D34 2.87982 0.00003 0.00000 0.00513 0.00513 2.88494 D35 -1.26175 0.00024 0.00000 0.00546 0.00546 -1.25629 D36 0.85082 0.00014 0.00000 0.00748 0.00748 0.85830 D37 -1.26958 -0.00012 0.00000 0.00282 0.00282 -1.26676 D38 0.87204 0.00009 0.00000 0.00316 0.00316 0.87519 D39 2.98461 0.00000 0.00000 0.00518 0.00518 2.98978 D40 0.76534 -0.00012 0.00000 0.00285 0.00286 0.76820 D41 2.90696 0.00009 0.00000 0.00319 0.00319 2.91015 D42 -1.26366 0.00000 0.00000 0.00521 0.00521 -1.25845 D43 -1.21638 0.00058 0.00000 0.00241 0.00241 -1.21397 D44 2.97769 0.00045 0.00000 0.00429 0.00429 2.98198 D45 0.91475 0.00026 0.00000 0.00436 0.00436 0.91912 D46 0.93497 -0.00041 0.00000 -0.00688 -0.00688 0.92809 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.044583 0.001800 NO RMS Displacement 0.010744 0.001200 NO Predicted change in Energy=-2.686768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136196 0.020305 1.513792 2 1 0 0.474458 0.838733 1.793307 3 1 0 0.691629 -0.919180 1.840149 4 1 0 2.086501 0.136964 2.032855 5 6 0 1.375708 0.015076 0.011631 6 6 0 0.092736 -0.141986 -0.790082 7 1 0 0.250527 0.000978 -1.858686 8 1 0 -0.691489 0.924524 -0.482561 9 6 0 -0.876573 -1.242946 -0.446446 10 1 0 -0.365801 -2.051108 0.083018 11 1 0 -1.306747 -1.659322 -1.355652 12 6 0 -2.033443 -0.735335 0.438017 13 1 0 -2.850370 -1.454875 0.467073 14 1 0 -1.693382 -0.521495 1.452719 15 6 0 2.103205 1.284625 -0.418575 16 1 0 2.297138 1.275360 -1.493677 17 1 0 1.505394 2.168508 -0.194660 18 1 0 3.055719 1.364598 0.103989 19 8 0 2.204058 -1.130265 -0.233115 20 1 0 2.477000 -1.119374 -1.152249 21 8 0 -2.576867 0.432869 -0.134552 22 8 0 -1.632832 1.441944 -0.000675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088967 0.000000 3 H 1.089395 1.771896 0.000000 4 H 1.089089 1.774414 1.760183 0.000000 5 C 1.521145 2.159869 2.164319 2.146027 0.000000 6 C 2.534360 2.789520 2.807279 3.467258 1.520996 7 H 3.486888 3.753537 3.837010 4.305042 2.182731 8 H 2.853676 2.558587 3.272192 3.829464 2.311844 9 C 3.080515 3.342928 2.791523 4.102547 2.620157 10 H 2.931529 3.461547 2.342420 3.821428 2.703159 11 H 4.125873 4.396466 3.841154 5.120816 3.445088 12 C 3.431457 3.256389 3.070145 4.503149 3.516708 13 H 4.377726 4.251355 3.836413 5.418332 4.497546 14 H 2.881629 2.581811 2.448782 3.880417 3.432776 15 C 2.503528 2.782815 3.457042 2.706827 1.525150 16 H 3.459453 3.783790 4.302099 3.711702 2.168709 17 H 2.769456 2.604447 3.786354 3.070289 2.167174 18 H 2.734819 3.129414 3.717366 2.483342 2.156890 19 O 2.348579 3.312832 2.574960 2.598905 1.434528 20 H 3.194432 4.064561 3.490283 3.446122 1.963272 21 O 4.083391 3.632073 4.050993 5.150943 3.977281 22 O 3.461529 2.832474 3.790338 4.435273 3.329777 6 7 8 9 10 6 C 0.000000 7 H 1.089611 0.000000 8 H 1.359052 1.906319 0.000000 9 C 1.506571 2.193655 2.175658 0.000000 10 H 2.148791 2.891562 3.046364 1.092861 0.000000 11 H 2.140264 2.331253 2.795906 1.088611 1.763135 12 C 2.526050 3.321675 2.324530 1.542172 2.153674 13 H 3.459189 4.140559 3.350241 2.185248 2.583810 14 H 2.892127 3.875199 2.615352 2.189634 2.445049 15 C 2.493035 2.674712 2.818524 3.907488 4.180275 16 H 2.713541 2.438421 3.174481 4.184614 4.543412 17 H 2.772817 3.006969 2.540999 4.168354 4.624244 18 H 3.442154 3.685194 3.818281 4.750282 4.834696 19 O 2.396786 2.781811 3.559294 3.090063 2.748102 20 H 2.602147 2.590642 3.829533 3.429268 3.236593 21 O 2.808373 3.339659 1.979264 2.407620 3.332609 22 O 2.471757 3.012579 1.177312 2.824761 3.716690 11 12 13 14 15 11 H 0.000000 12 C 2.144549 0.000000 13 H 2.397269 1.089014 0.000000 14 H 3.054683 1.091325 1.783625 0.000000 15 C 4.601381 4.682504 5.729497 4.601943 0.000000 16 H 4.649666 5.150560 6.147809 5.275811 1.092493 17 H 4.889613 4.621250 5.704339 4.492453 1.090304 18 H 5.505066 5.515511 6.554628 5.284919 1.089381 19 O 3.723673 4.308457 5.113010 4.289833 2.424100 20 H 3.827487 4.797972 5.578139 4.953322 2.541105 21 O 2.735243 1.409910 2.000084 2.052020 4.765420 22 O 3.400022 2.256875 3.176909 2.443586 3.762627 16 17 18 19 20 16 H 0.000000 17 H 1.764091 0.000000 18 H 1.770860 1.771713 0.000000 19 O 2.717482 3.372167 2.657689 0.000000 20 H 2.425628 3.559657 2.843091 0.958866 0.000000 21 O 5.129613 4.436318 5.714109 5.030938 5.383933 22 O 4.207311 3.227071 4.690356 4.625150 4.977670 21 22 21 O 0.000000 22 O 1.388293 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112949 0.026728 1.522127 2 1 0 0.444338 0.842051 1.794263 3 1 0 0.670401 -0.914607 1.845887 4 1 0 2.057818 0.149245 2.049695 5 6 0 1.366261 0.020461 0.022235 6 6 0 0.091552 -0.144665 -0.790956 7 1 0 0.258382 -0.002510 -1.858295 8 1 0 -0.701114 0.918127 -0.492334 9 6 0 -0.875009 -1.250239 -0.454473 10 1 0 -0.364835 -2.054854 0.080936 11 1 0 -1.294605 -1.670300 -1.366922 12 6 0 -2.042627 -0.747433 0.418539 13 1 0 -2.855954 -1.471267 0.441247 14 1 0 -1.713032 -0.530223 1.435975 15 6 0 2.090923 1.293201 -0.403299 16 1 0 2.294761 1.283312 -1.476561 17 1 0 1.486398 2.174232 -0.186279 18 1 0 3.038163 1.379049 0.127849 19 8 0 2.202891 -1.120830 -0.213084 20 1 0 2.484196 -1.109901 -1.129693 21 8 0 -2.586969 0.416977 -0.160845 22 8 0 -1.649574 1.431270 -0.019921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6948465 1.0428347 0.9332102 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4365048987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4207197565 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001116 -0.000422 0.000368 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002954345 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000000789 -0.000001250 -0.000011286 2 1 -0.000005249 -0.000001325 -0.000006501 3 1 -0.000016030 -0.000010641 -0.000011645 4 1 -0.000006922 0.000006329 -0.000000864 5 6 0.000001677 -0.000008122 -0.000009439 6 6 -0.000015080 -0.000003792 -0.000006909 7 1 0.000000652 -0.000018446 0.000005441 8 1 -0.000025349 0.000068884 0.000015049 9 6 0.000050085 -0.000011805 0.000054591 10 1 -0.000008170 -0.000008535 -0.000017429 11 1 -0.000001061 0.000022405 -0.000006057 12 6 -0.000004394 -0.000009988 -0.000024127 13 1 0.000011071 -0.000003730 0.000007219 14 1 0.000012607 0.000009838 0.000003859 15 6 -0.000000785 -0.000017437 0.000019424 16 1 -0.000001048 -0.000002293 -0.000001344 17 1 -0.000003647 -0.000005813 0.000000079 18 1 -0.000007867 -0.000009012 -0.000001954 19 8 -0.000005154 0.000023702 0.000001334 20 1 -0.000001250 0.000001080 -0.000001532 21 8 0.000004553 0.000013917 0.000003744 22 8 0.000022149 -0.000033968 -0.000011651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068884 RMS 0.000016736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126867 RMS 0.000028038 Search for a saddle point. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21218 0.00250 0.00300 0.00309 0.00385 Eigenvalues --- 0.00672 0.01310 0.02484 0.03205 0.03973 Eigenvalues --- 0.04182 0.04370 0.04433 0.04449 0.04540 Eigenvalues --- 0.04579 0.04870 0.06535 0.07032 0.07417 Eigenvalues --- 0.07993 0.09239 0.09820 0.10951 0.11442 Eigenvalues --- 0.11990 0.12407 0.12814 0.13103 0.14207 Eigenvalues --- 0.14839 0.15731 0.17715 0.18876 0.19817 Eigenvalues --- 0.20754 0.22415 0.23989 0.25104 0.27151 Eigenvalues --- 0.27541 0.28056 0.29430 0.31268 0.32435 Eigenvalues --- 0.32472 0.32933 0.33053 0.33141 0.33197 Eigenvalues --- 0.33257 0.33417 0.33541 0.33947 0.34197 Eigenvalues --- 0.35372 0.48880 0.49613 0.67149 1.39387 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93757 0.14962 0.14087 0.11653 0.07694 D46 D32 A26 A16 A22 1 0.06519 0.06467 -0.05662 -0.05403 -0.05270 RFO step: Lambda0=4.119733332D-08 Lambda=-4.29810195D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128257 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00000 0.00000 -0.00001 -0.00001 2.05784 R2 2.05866 0.00001 0.00000 0.00002 0.00002 2.05868 R3 2.05808 -0.00001 0.00000 -0.00003 -0.00003 2.05805 R4 2.87455 -0.00003 0.00000 -0.00007 -0.00007 2.87448 R5 2.87427 -0.00006 0.00000 -0.00004 -0.00004 2.87422 R6 2.88212 -0.00004 0.00000 -0.00013 -0.00013 2.88199 R7 2.71086 -0.00002 0.00000 -0.00011 -0.00011 2.71076 R8 2.05907 -0.00001 0.00000 -0.00002 -0.00002 2.05905 R9 2.84701 -0.00007 0.00000 -0.00010 -0.00010 2.84691 R10 2.22480 -0.00006 0.00000 0.00025 0.00025 2.22505 R11 2.06521 -0.00001 0.00000 -0.00003 -0.00003 2.06518 R12 2.05718 0.00000 0.00000 0.00002 0.00002 2.05719 R13 2.91428 0.00000 0.00000 -0.00017 -0.00017 2.91412 R14 2.05794 -0.00001 0.00000 -0.00003 -0.00003 2.05791 R15 2.06230 0.00001 0.00000 -0.00001 -0.00001 2.06230 R16 2.66434 0.00004 0.00000 0.00008 0.00008 2.66443 R17 2.06451 0.00000 0.00000 0.00001 0.00001 2.06452 R18 2.06038 0.00000 0.00000 -0.00002 -0.00002 2.06036 R19 2.05863 -0.00001 0.00000 -0.00003 -0.00003 2.05860 R20 1.81199 0.00000 0.00000 -0.00001 -0.00001 1.81199 R21 2.62349 0.00002 0.00000 -0.00017 -0.00017 2.62333 A1 1.89997 0.00001 0.00000 0.00004 0.00004 1.90001 A2 1.90435 0.00000 0.00000 -0.00007 -0.00007 1.90428 A3 1.93023 -0.00001 0.00000 -0.00011 -0.00011 1.93012 A4 1.88145 0.00001 0.00000 0.00015 0.00015 1.88160 A5 1.93599 -0.00002 0.00000 -0.00010 -0.00010 1.93588 A6 1.91095 0.00001 0.00000 0.00010 0.00010 1.91105 A7 1.96932 -0.00005 0.00000 -0.00016 -0.00016 1.96916 A8 1.92922 0.00002 0.00000 0.00002 0.00002 1.92924 A9 1.83604 0.00001 0.00000 0.00008 0.00008 1.83612 A10 1.91732 0.00002 0.00000 0.00008 0.00008 1.91740 A11 1.89094 0.00001 0.00000 0.00003 0.00003 1.89096 A12 1.91882 -0.00002 0.00000 -0.00006 -0.00006 1.91876 A13 1.96193 0.00005 0.00000 -0.00012 -0.00013 1.96180 A14 2.09202 -0.00009 0.00000 -0.00029 -0.00029 2.09172 A15 1.99626 0.00002 0.00000 -0.00021 -0.00021 1.99606 A16 1.92859 0.00001 0.00000 0.00035 0.00035 1.92893 A17 1.92117 -0.00001 0.00000 -0.00035 -0.00035 1.92082 A18 1.95295 0.00001 0.00000 -0.00008 -0.00008 1.95287 A19 1.88228 0.00000 0.00000 -0.00002 -0.00002 1.88226 A20 1.89247 -0.00001 0.00000 0.00041 0.00041 1.89288 A21 1.88438 0.00001 0.00000 -0.00031 -0.00031 1.88407 A22 1.93966 -0.00004 0.00000 0.00004 0.00004 1.93970 A23 1.94335 -0.00001 0.00000 0.00011 0.00011 1.94346 A24 1.90599 0.00010 0.00000 -0.00020 -0.00020 1.90579 A25 1.91602 0.00001 0.00000 -0.00001 -0.00001 1.91601 A26 1.84332 -0.00002 0.00000 0.00014 0.00014 1.84345 A27 1.91276 -0.00003 0.00000 -0.00008 -0.00008 1.91268 A28 1.93392 0.00000 0.00000 -0.00004 -0.00004 1.93388 A29 1.93408 -0.00001 0.00000 -0.00001 -0.00001 1.93407 A30 1.92077 -0.00001 0.00000 -0.00005 -0.00005 1.92072 A31 1.88211 0.00000 0.00000 0.00001 0.00001 1.88212 A32 1.89385 0.00000 0.00000 0.00001 0.00001 1.89386 A33 1.89799 0.00001 0.00000 0.00007 0.00007 1.89806 A34 1.89530 0.00000 0.00000 0.00001 0.00001 1.89532 A35 1.87652 0.00013 0.00000 0.00007 0.00007 1.87659 A36 1.75665 0.00010 0.00000 0.00029 0.00029 1.75695 D1 -1.04076 0.00000 0.00000 0.00022 0.00022 -1.04054 D2 1.11389 0.00001 0.00000 0.00023 0.00023 1.11412 D3 -3.09882 0.00000 0.00000 0.00022 0.00022 -3.09860 D4 1.06915 -0.00001 0.00000 0.00012 0.00012 1.06928 D5 -3.05938 0.00000 0.00000 0.00013 0.00013 -3.05925 D6 -0.98891 -0.00001 0.00000 0.00012 0.00012 -0.98878 D7 -3.13977 0.00000 0.00000 0.00031 0.00031 -3.13946 D8 -0.98511 0.00001 0.00000 0.00032 0.00032 -0.98480 D9 1.08536 0.00000 0.00000 0.00031 0.00031 1.08567 D10 2.99499 0.00001 0.00000 0.00196 0.00196 2.99695 D11 -0.86691 0.00000 0.00000 0.00106 0.00106 -0.86584 D12 0.83376 0.00000 0.00000 0.00198 0.00198 0.83574 D13 -3.02814 0.00000 0.00000 0.00109 0.00109 -3.02705 D14 -1.26263 0.00001 0.00000 0.00199 0.00199 -1.26064 D15 1.15866 0.00000 0.00000 0.00109 0.00109 1.15975 D16 3.11975 0.00002 0.00000 -0.00013 -0.00013 3.11963 D17 -1.07480 0.00002 0.00000 -0.00014 -0.00014 -1.07494 D18 1.02511 0.00002 0.00000 -0.00009 -0.00009 1.02502 D19 -0.97899 -0.00002 0.00000 -0.00026 -0.00026 -0.97925 D20 1.10964 -0.00002 0.00000 -0.00027 -0.00027 1.10937 D21 -3.07364 -0.00002 0.00000 -0.00022 -0.00022 -3.07385 D22 1.10037 0.00000 0.00000 -0.00021 -0.00021 1.10016 D23 -3.09418 0.00000 0.00000 -0.00022 -0.00022 -3.09440 D24 -0.99427 0.00000 0.00000 -0.00017 -0.00017 -0.99444 D25 -3.01902 -0.00002 0.00000 -0.00016 -0.00016 -3.01918 D26 1.15387 0.00002 0.00000 -0.00003 -0.00003 1.15384 D27 -0.94158 0.00000 0.00000 -0.00012 -0.00012 -0.94169 D28 -0.40177 -0.00002 0.00000 -0.00234 -0.00234 -0.40411 D29 -2.47892 -0.00001 0.00000 -0.00231 -0.00231 -2.48123 D30 1.70891 -0.00002 0.00000 -0.00163 -0.00163 1.70728 D31 2.00631 -0.00001 0.00000 -0.00323 -0.00323 2.00309 D32 -0.07084 -0.00001 0.00000 -0.00320 -0.00320 -0.07403 D33 -2.16619 -0.00002 0.00000 -0.00252 -0.00252 -2.16871 D34 2.88494 0.00001 0.00000 0.00095 0.00095 2.88590 D35 -1.25629 -0.00001 0.00000 0.00104 0.00104 -1.25525 D36 0.85830 0.00000 0.00000 0.00088 0.00088 0.85918 D37 -1.26676 0.00001 0.00000 0.00162 0.00162 -1.26514 D38 0.87519 -0.00001 0.00000 0.00171 0.00171 0.87690 D39 2.98978 0.00001 0.00000 0.00155 0.00155 2.99133 D40 0.76820 0.00002 0.00000 0.00164 0.00164 0.76984 D41 2.91015 -0.00001 0.00000 0.00173 0.00173 2.91188 D42 -1.25845 0.00001 0.00000 0.00157 0.00157 -1.25688 D43 -1.21397 -0.00004 0.00000 -0.00002 -0.00002 -1.21399 D44 2.98198 -0.00003 0.00000 -0.00004 -0.00004 2.98194 D45 0.91912 -0.00002 0.00000 -0.00006 -0.00006 0.91906 D46 0.92809 0.00004 0.00000 0.00021 0.00021 0.92830 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004678 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-1.943066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135193 0.019807 1.513437 2 1 0 0.472874 0.837865 1.792641 3 1 0 0.690862 -0.919981 1.839273 4 1 0 2.085091 0.136961 2.033105 5 6 0 1.375483 0.014980 0.011436 6 6 0 0.092870 -0.142318 -0.790758 7 1 0 0.251498 -0.001002 -1.859450 8 1 0 -0.691084 0.924681 -0.484264 9 6 0 -0.876575 -1.242889 -0.446497 10 1 0 -0.365871 -2.051893 0.081717 11 1 0 -1.308066 -1.658181 -1.355585 12 6 0 -2.032311 -0.734876 0.439066 13 1 0 -2.849181 -1.454399 0.469549 14 1 0 -1.691101 -0.520351 1.453233 15 6 0 2.102784 1.284777 -0.418126 16 1 0 2.297365 1.275687 -1.493116 17 1 0 1.504530 2.168414 -0.194470 18 1 0 3.054941 1.364930 0.105024 19 8 0 2.204287 -1.129978 -0.233231 20 1 0 2.477549 -1.118826 -1.152263 21 8 0 -2.576264 0.433064 -0.133645 22 8 0 -1.632109 1.442129 -0.001459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088963 0.000000 3 H 1.089404 1.771925 0.000000 4 H 1.089076 1.774354 1.760275 0.000000 5 C 1.521108 2.159754 2.164219 2.146059 0.000000 6 C 2.534175 2.789107 2.807030 3.467153 1.520972 7 H 3.486792 3.753728 3.836419 4.305006 2.182616 8 H 2.853925 2.558638 3.272824 3.829464 2.311703 9 C 3.079441 3.341301 2.790318 4.101692 2.619867 10 H 2.931716 3.461424 2.342416 3.821807 2.703556 11 H 4.125100 4.394693 3.840283 5.120475 3.445236 12 C 3.428833 3.252942 3.067656 4.500450 3.515425 13 H 4.374725 4.247481 3.833230 5.415179 4.496301 14 H 2.878077 2.577350 2.445911 3.876588 3.430640 15 C 2.503461 2.782774 3.456925 2.706719 1.525082 16 H 3.459370 3.783736 4.301933 3.711603 2.168623 17 H 2.769453 2.604474 3.786337 3.070170 2.167102 18 H 2.734670 3.129365 3.717164 2.483147 2.156781 19 O 2.348579 3.312757 2.574845 2.599158 1.434471 20 H 3.194428 4.064459 3.490140 3.446389 1.963228 21 O 4.081492 3.629282 4.049353 5.148856 3.976450 22 O 3.460616 2.831057 3.789994 4.434015 3.329043 6 7 8 9 10 6 C 0.000000 7 H 1.089603 0.000000 8 H 1.359047 1.906957 0.000000 9 C 1.506518 2.193461 2.175820 0.000000 10 H 2.148984 2.890575 3.047308 1.092847 0.000000 11 H 2.139974 2.330743 2.794824 1.088620 1.763116 12 C 2.525864 3.322278 2.324986 1.542084 2.153892 13 H 3.459131 4.141353 3.350695 2.185188 2.583455 14 H 2.891532 3.875214 2.615730 2.189631 2.445999 15 C 2.493032 2.675425 2.817754 3.907234 4.180605 16 H 2.713640 2.439202 3.173612 4.184798 4.543755 17 H 2.772693 3.008091 2.539994 4.167754 4.624464 18 H 3.442106 3.685678 3.817562 4.749918 4.834995 19 O 2.396746 2.780748 3.559187 3.090299 2.748606 20 H 2.602105 2.589392 3.829149 3.429818 3.237029 21 O 2.808405 3.341116 1.979527 2.407413 3.332751 22 O 2.471643 3.013757 1.177447 2.824573 3.717319 11 12 13 14 15 11 H 0.000000 12 C 2.144247 0.000000 13 H 2.397431 1.088998 0.000000 14 H 3.054641 1.091320 1.783600 0.000000 15 C 4.601492 4.681109 5.728263 4.599351 0.000000 16 H 4.650336 5.149931 6.147548 5.273953 1.092496 17 H 4.888938 4.619492 5.702674 4.489592 1.090296 18 H 5.505308 5.513702 6.552873 5.281749 1.089364 19 O 3.724957 4.307767 5.112405 4.288339 2.423949 20 H 3.829246 4.797769 5.578255 4.952214 2.541006 21 O 2.734003 1.409954 2.000210 2.051999 4.764434 22 O 3.398615 2.256895 3.176946 2.443550 3.761355 16 17 18 19 20 16 H 0.000000 17 H 1.764095 0.000000 18 H 1.770858 1.771739 0.000000 19 O 2.717204 3.372025 2.657554 0.000000 20 H 2.425354 3.559506 2.843097 0.958862 0.000000 21 O 5.129370 4.434864 5.712777 5.030576 5.383956 22 O 4.206365 3.225406 4.688895 4.624650 4.977161 21 22 21 O 0.000000 22 O 1.388206 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111530 0.025834 1.521972 2 1 0 0.442197 0.840623 1.793913 3 1 0 0.669269 -0.915954 1.844836 4 1 0 2.055867 0.148787 2.050362 5 6 0 1.365909 0.020464 0.022294 6 6 0 0.091742 -0.144790 -0.791675 7 1 0 0.259610 -0.003928 -1.859014 8 1 0 -0.700824 0.918309 -0.493902 9 6 0 -0.874905 -1.250188 -0.455096 10 1 0 -0.364793 -2.055754 0.078913 11 1 0 -1.295598 -1.668937 -1.367653 12 6 0 -2.041626 -0.747374 0.418953 13 1 0 -2.854832 -1.471287 0.442706 14 1 0 -1.711104 -0.529750 1.435995 15 6 0 2.090307 1.293665 -0.402065 16 1 0 2.295001 1.284310 -1.475173 17 1 0 1.485200 2.174313 -0.185154 18 1 0 3.037072 1.379635 0.129876 19 8 0 2.203167 -1.120273 -0.213134 20 1 0 2.484965 -1.108768 -1.129580 21 8 0 -2.586514 0.416887 -0.160324 22 8 0 -1.649125 1.431230 -0.020595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6949119 1.0432528 0.9335727 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4814391825 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4656490163 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000146 0.000074 -0.000043 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002954501 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000003465 0.000003243 0.000002159 2 1 -0.000006189 -0.000002455 0.000000880 3 1 0.000004546 0.000000810 0.000002015 4 1 0.000002557 -0.000004979 0.000000883 5 6 -0.000002800 0.000009249 0.000000479 6 6 0.000017978 -0.000015302 0.000005528 7 1 -0.000006675 0.000017116 -0.000001422 8 1 0.000002105 -0.000013149 -0.000000980 9 6 -0.000022545 0.000004288 -0.000034470 10 1 0.000001755 0.000004514 0.000008411 11 1 0.000001826 -0.000007797 0.000000721 12 6 0.000008529 0.000004415 0.000013242 13 1 -0.000004207 0.000001076 -0.000002244 14 1 0.000002324 -0.000000685 0.000002419 15 6 0.000001083 -0.000000474 0.000000137 16 1 -0.000001241 0.000002317 -0.000001540 17 1 0.000000658 0.000002385 0.000003102 18 1 0.000003292 -0.000000636 -0.000000253 19 8 0.000000545 -0.000009532 0.000006248 20 1 0.000001475 0.000001410 -0.000003382 21 8 -0.000015443 -0.000015270 -0.000006341 22 8 0.000006961 0.000019456 0.000004408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034470 RMS 0.000008392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023041 RMS 0.000005682 Search for a saddle point. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21253 0.00180 0.00305 0.00353 0.00355 Eigenvalues --- 0.00666 0.01311 0.02503 0.03206 0.03992 Eigenvalues --- 0.04190 0.04372 0.04433 0.04449 0.04535 Eigenvalues --- 0.04576 0.04871 0.06534 0.07032 0.07420 Eigenvalues --- 0.07994 0.09239 0.09821 0.10954 0.11442 Eigenvalues --- 0.11989 0.12409 0.12818 0.13106 0.14208 Eigenvalues --- 0.14840 0.15732 0.17715 0.18876 0.19825 Eigenvalues --- 0.20794 0.22416 0.24020 0.25107 0.27151 Eigenvalues --- 0.27542 0.28104 0.29444 0.31301 0.32436 Eigenvalues --- 0.32473 0.32935 0.33053 0.33142 0.33198 Eigenvalues --- 0.33260 0.33418 0.33543 0.33949 0.34231 Eigenvalues --- 0.35427 0.48880 0.49623 0.67142 1.39397 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 A35 1 -0.93726 0.14939 0.14110 0.11661 0.07722 D32 D46 A26 A16 A22 1 0.06645 0.06461 -0.05656 -0.05441 -0.05276 RFO step: Lambda0=6.617383863D-10 Lambda=-4.98503736D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028951 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 0.00000 0.00000 0.00001 0.00001 2.05785 R2 2.05868 0.00000 0.00000 0.00000 0.00000 2.05867 R3 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R4 2.87448 0.00001 0.00000 0.00002 0.00002 2.87450 R5 2.87422 0.00001 0.00000 0.00002 0.00002 2.87424 R6 2.88199 0.00000 0.00000 0.00001 0.00001 2.88199 R7 2.71076 0.00001 0.00000 0.00003 0.00003 2.71078 R8 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R9 2.84691 0.00001 0.00000 0.00001 0.00001 2.84692 R10 2.22505 0.00001 0.00000 0.00004 0.00004 2.22509 R11 2.06518 0.00000 0.00000 0.00001 0.00001 2.06520 R12 2.05719 0.00000 0.00000 -0.00001 -0.00001 2.05718 R13 2.91412 0.00000 0.00000 0.00004 0.00004 2.91415 R14 2.05791 0.00000 0.00000 0.00001 0.00001 2.05792 R15 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R16 2.66443 0.00000 0.00000 -0.00001 -0.00001 2.66441 R17 2.06452 0.00000 0.00000 0.00001 0.00001 2.06452 R18 2.06036 0.00000 0.00000 0.00001 0.00001 2.06037 R19 2.05860 0.00000 0.00000 0.00001 0.00001 2.05861 R20 1.81199 0.00000 0.00000 0.00001 0.00001 1.81199 R21 2.62333 0.00001 0.00000 0.00008 0.00008 2.62341 A1 1.90001 0.00000 0.00000 -0.00001 -0.00001 1.90000 A2 1.90428 0.00000 0.00000 0.00005 0.00005 1.90433 A3 1.93012 0.00000 0.00000 0.00003 0.00003 1.93014 A4 1.88160 0.00000 0.00000 -0.00005 -0.00005 1.88155 A5 1.93588 0.00000 0.00000 -0.00003 -0.00003 1.93586 A6 1.91105 0.00000 0.00000 0.00001 0.00001 1.91106 A7 1.96916 0.00001 0.00000 0.00004 0.00004 1.96920 A8 1.92924 0.00000 0.00000 -0.00001 -0.00001 1.92924 A9 1.83612 0.00000 0.00000 -0.00003 -0.00003 1.83609 A10 1.91740 0.00000 0.00000 -0.00002 -0.00002 1.91739 A11 1.89096 0.00000 0.00000 0.00000 0.00000 1.89097 A12 1.91876 0.00000 0.00000 0.00002 0.00002 1.91878 A13 1.96180 0.00000 0.00000 0.00006 0.00006 1.96187 A14 2.09172 0.00001 0.00000 0.00008 0.00008 2.09180 A15 1.99606 0.00000 0.00000 0.00010 0.00010 1.99616 A16 1.92893 0.00000 0.00000 -0.00011 -0.00011 1.92882 A17 1.92082 0.00001 0.00000 0.00016 0.00016 1.92098 A18 1.95287 -0.00001 0.00000 -0.00005 -0.00005 1.95282 A19 1.88226 0.00000 0.00000 0.00003 0.00003 1.88229 A20 1.89288 0.00000 0.00000 -0.00015 -0.00015 1.89273 A21 1.88407 0.00000 0.00000 0.00012 0.00012 1.88419 A22 1.93970 0.00001 0.00000 0.00001 0.00001 1.93971 A23 1.94346 0.00000 0.00000 -0.00004 -0.00004 1.94342 A24 1.90579 -0.00002 0.00000 0.00000 0.00000 1.90580 A25 1.91601 0.00000 0.00000 0.00002 0.00002 1.91603 A26 1.84345 0.00000 0.00000 -0.00002 -0.00002 1.84343 A27 1.91268 0.00001 0.00000 0.00003 0.00003 1.91271 A28 1.93388 0.00000 0.00000 0.00002 0.00002 1.93391 A29 1.93407 0.00000 0.00000 -0.00001 -0.00001 1.93407 A30 1.92072 0.00000 0.00000 -0.00001 -0.00001 1.92071 A31 1.88212 0.00000 0.00000 -0.00001 -0.00001 1.88211 A32 1.89386 0.00000 0.00000 0.00001 0.00001 1.89387 A33 1.89806 0.00000 0.00000 0.00000 0.00000 1.89806 A34 1.89532 0.00000 0.00000 -0.00001 -0.00001 1.89531 A35 1.87659 -0.00002 0.00000 -0.00004 -0.00004 1.87655 A36 1.75695 -0.00002 0.00000 -0.00006 -0.00006 1.75688 D1 -1.04054 0.00000 0.00000 0.00063 0.00063 -1.03991 D2 1.11412 0.00000 0.00000 0.00063 0.00063 1.11475 D3 -3.09860 0.00000 0.00000 0.00063 0.00063 -3.09798 D4 1.06928 0.00000 0.00000 0.00061 0.00061 1.06989 D5 -3.05925 0.00000 0.00000 0.00061 0.00061 -3.05864 D6 -0.98878 0.00000 0.00000 0.00061 0.00061 -0.98817 D7 -3.13946 0.00000 0.00000 0.00054 0.00054 -3.13892 D8 -0.98480 0.00000 0.00000 0.00054 0.00054 -0.98426 D9 1.08567 0.00000 0.00000 0.00054 0.00054 1.08620 D10 2.99695 0.00000 0.00000 -0.00045 -0.00045 2.99650 D11 -0.86584 0.00000 0.00000 -0.00009 -0.00009 -0.86594 D12 0.83574 0.00000 0.00000 -0.00045 -0.00045 0.83529 D13 -3.02705 0.00000 0.00000 -0.00009 -0.00009 -3.02715 D14 -1.26064 -0.00001 0.00000 -0.00046 -0.00046 -1.26111 D15 1.15975 0.00000 0.00000 -0.00011 -0.00011 1.15964 D16 3.11963 0.00000 0.00000 0.00051 0.00051 3.12014 D17 -1.07494 0.00000 0.00000 0.00051 0.00051 -1.07443 D18 1.02502 0.00000 0.00000 0.00049 0.00049 1.02552 D19 -0.97925 0.00000 0.00000 0.00054 0.00054 -0.97871 D20 1.10937 0.00000 0.00000 0.00053 0.00053 1.10990 D21 -3.07385 0.00000 0.00000 0.00052 0.00052 -3.07333 D22 1.10016 0.00000 0.00000 0.00054 0.00054 1.10071 D23 -3.09440 0.00000 0.00000 0.00054 0.00054 -3.09386 D24 -0.99444 0.00000 0.00000 0.00053 0.00053 -0.99391 D25 -3.01918 0.00000 0.00000 0.00026 0.00026 -3.01892 D26 1.15384 0.00000 0.00000 0.00023 0.00023 1.15407 D27 -0.94169 0.00000 0.00000 0.00024 0.00024 -0.94145 D28 -0.40411 0.00001 0.00000 0.00032 0.00032 -0.40379 D29 -2.48123 0.00000 0.00000 0.00025 0.00025 -2.48098 D30 1.70728 0.00000 0.00000 0.00002 0.00002 1.70730 D31 2.00309 0.00001 0.00000 0.00067 0.00067 2.00375 D32 -0.07403 0.00001 0.00000 0.00060 0.00060 -0.07343 D33 -2.16871 0.00000 0.00000 0.00037 0.00037 -2.16834 D34 2.88590 0.00000 0.00000 0.00013 0.00013 2.88603 D35 -1.25525 0.00001 0.00000 0.00014 0.00014 -1.25511 D36 0.85918 0.00001 0.00000 0.00015 0.00015 0.85933 D37 -1.26514 0.00000 0.00000 -0.00014 -0.00014 -1.26527 D38 0.87690 0.00000 0.00000 -0.00013 -0.00013 0.87677 D39 2.99133 0.00000 0.00000 -0.00012 -0.00012 2.99121 D40 0.76984 0.00000 0.00000 -0.00011 -0.00011 0.76973 D41 2.91188 0.00000 0.00000 -0.00011 -0.00011 2.91177 D42 -1.25688 0.00000 0.00000 -0.00009 -0.00009 -1.25697 D43 -1.21399 0.00001 0.00000 -0.00008 -0.00008 -1.21407 D44 2.98194 0.00001 0.00000 -0.00008 -0.00008 2.98186 D45 0.91906 0.00000 0.00000 -0.00011 -0.00011 0.91895 D46 0.92830 -0.00001 0.00000 -0.00020 -0.00020 0.92810 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001155 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.459432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5211 -DE/DX = 0.0 ! ! R5 R(5,6) 1.521 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4345 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5065 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1774 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5421 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0913 -DE/DX = 0.0 ! ! R16 R(12,21) 1.41 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0925 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0903 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9589 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3882 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8627 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1069 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5875 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8077 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.918 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4953 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.8246 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.5375 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.2022 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.8591 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.3442 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9371 -DE/DX = 0.0 ! ! A13 A(5,6,7) 112.403 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.8468 -DE/DX = 0.0 ! ! A15 A(7,6,9) 114.3658 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.5197 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.055 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.8911 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.8455 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.454 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.949 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1366 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.352 -DE/DX = 0.0 ! ! A24 A(9,12,21) 109.1938 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.7792 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.622 -DE/DX = 0.0 ! ! A27 A(14,12,21) 109.5886 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.8034 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.8143 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.049 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8375 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.5104 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7509 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.5936 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.5206 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.6656 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.6187 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 63.8343 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.5368 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.265 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.282 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -56.6531 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.8778 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.4248 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.2041 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 171.7124 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -49.6092 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) 47.8844 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) -173.4372 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) -72.2294 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) 66.449 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 178.7414 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -61.5895 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 58.7295 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -56.1069 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 63.5622 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -176.1188 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 63.0347 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -177.2961 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -56.9771 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -172.9862 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 66.11 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -53.9551 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -23.1537 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -142.1639 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 97.8199 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 114.7685 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -4.2418 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -124.2579 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 165.3497 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -71.9206 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 49.2274 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -72.487 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 50.2427 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 171.3907 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 44.1086 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 166.8383 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -72.0137 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -69.5566 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 170.8526 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 52.658 -DE/DX = 0.0 ! ! D46 D(12,21,22,8) 53.1878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135193 0.019807 1.513437 2 1 0 0.472874 0.837865 1.792641 3 1 0 0.690862 -0.919981 1.839273 4 1 0 2.085091 0.136961 2.033105 5 6 0 1.375483 0.014980 0.011436 6 6 0 0.092870 -0.142318 -0.790758 7 1 0 0.251498 -0.001002 -1.859450 8 1 0 -0.691084 0.924681 -0.484264 9 6 0 -0.876575 -1.242889 -0.446497 10 1 0 -0.365871 -2.051893 0.081717 11 1 0 -1.308066 -1.658181 -1.355585 12 6 0 -2.032311 -0.734876 0.439066 13 1 0 -2.849181 -1.454399 0.469549 14 1 0 -1.691101 -0.520351 1.453233 15 6 0 2.102784 1.284777 -0.418126 16 1 0 2.297365 1.275687 -1.493116 17 1 0 1.504530 2.168414 -0.194470 18 1 0 3.054941 1.364930 0.105024 19 8 0 2.204287 -1.129978 -0.233231 20 1 0 2.477549 -1.118826 -1.152263 21 8 0 -2.576264 0.433064 -0.133645 22 8 0 -1.632109 1.442129 -0.001459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088963 0.000000 3 H 1.089404 1.771925 0.000000 4 H 1.089076 1.774354 1.760275 0.000000 5 C 1.521108 2.159754 2.164219 2.146059 0.000000 6 C 2.534175 2.789107 2.807030 3.467153 1.520972 7 H 3.486792 3.753728 3.836419 4.305006 2.182616 8 H 2.853925 2.558638 3.272824 3.829464 2.311703 9 C 3.079441 3.341301 2.790318 4.101692 2.619867 10 H 2.931716 3.461424 2.342416 3.821807 2.703556 11 H 4.125100 4.394693 3.840283 5.120475 3.445236 12 C 3.428833 3.252942 3.067656 4.500450 3.515425 13 H 4.374725 4.247481 3.833230 5.415179 4.496301 14 H 2.878077 2.577350 2.445911 3.876588 3.430640 15 C 2.503461 2.782774 3.456925 2.706719 1.525082 16 H 3.459370 3.783736 4.301933 3.711603 2.168623 17 H 2.769453 2.604474 3.786337 3.070170 2.167102 18 H 2.734670 3.129365 3.717164 2.483147 2.156781 19 O 2.348579 3.312757 2.574845 2.599158 1.434471 20 H 3.194428 4.064459 3.490140 3.446389 1.963228 21 O 4.081492 3.629282 4.049353 5.148856 3.976450 22 O 3.460616 2.831057 3.789994 4.434015 3.329043 6 7 8 9 10 6 C 0.000000 7 H 1.089603 0.000000 8 H 1.359047 1.906957 0.000000 9 C 1.506518 2.193461 2.175820 0.000000 10 H 2.148984 2.890575 3.047308 1.092847 0.000000 11 H 2.139974 2.330743 2.794824 1.088620 1.763116 12 C 2.525864 3.322278 2.324986 1.542084 2.153892 13 H 3.459131 4.141353 3.350695 2.185188 2.583455 14 H 2.891532 3.875214 2.615730 2.189631 2.445999 15 C 2.493032 2.675425 2.817754 3.907234 4.180605 16 H 2.713640 2.439202 3.173612 4.184798 4.543755 17 H 2.772693 3.008091 2.539994 4.167754 4.624464 18 H 3.442106 3.685678 3.817562 4.749918 4.834995 19 O 2.396746 2.780748 3.559187 3.090299 2.748606 20 H 2.602105 2.589392 3.829149 3.429818 3.237029 21 O 2.808405 3.341116 1.979527 2.407413 3.332751 22 O 2.471643 3.013757 1.177447 2.824573 3.717319 11 12 13 14 15 11 H 0.000000 12 C 2.144247 0.000000 13 H 2.397431 1.088998 0.000000 14 H 3.054641 1.091320 1.783600 0.000000 15 C 4.601492 4.681109 5.728263 4.599351 0.000000 16 H 4.650336 5.149931 6.147548 5.273953 1.092496 17 H 4.888938 4.619492 5.702674 4.489592 1.090296 18 H 5.505308 5.513702 6.552873 5.281749 1.089364 19 O 3.724957 4.307767 5.112405 4.288339 2.423949 20 H 3.829246 4.797769 5.578255 4.952214 2.541006 21 O 2.734003 1.409954 2.000210 2.051999 4.764434 22 O 3.398615 2.256895 3.176946 2.443550 3.761355 16 17 18 19 20 16 H 0.000000 17 H 1.764095 0.000000 18 H 1.770858 1.771739 0.000000 19 O 2.717204 3.372025 2.657554 0.000000 20 H 2.425354 3.559506 2.843097 0.958862 0.000000 21 O 5.129370 4.434864 5.712777 5.030576 5.383956 22 O 4.206365 3.225406 4.688895 4.624650 4.977161 21 22 21 O 0.000000 22 O 1.388206 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111530 0.025834 1.521972 2 1 0 0.442197 0.840623 1.793913 3 1 0 0.669269 -0.915954 1.844836 4 1 0 2.055867 0.148787 2.050362 5 6 0 1.365909 0.020464 0.022294 6 6 0 0.091742 -0.144790 -0.791675 7 1 0 0.259610 -0.003928 -1.859014 8 1 0 -0.700824 0.918309 -0.493902 9 6 0 -0.874905 -1.250188 -0.455096 10 1 0 -0.364793 -2.055754 0.078913 11 1 0 -1.295598 -1.668937 -1.367653 12 6 0 -2.041626 -0.747374 0.418953 13 1 0 -2.854832 -1.471287 0.442706 14 1 0 -1.711104 -0.529750 1.435995 15 6 0 2.090307 1.293665 -0.402065 16 1 0 2.295001 1.284310 -1.475173 17 1 0 1.485200 2.174313 -0.185154 18 1 0 3.037072 1.379635 0.129876 19 8 0 2.203167 -1.120273 -0.213134 20 1 0 2.484965 -1.108768 -1.129580 21 8 0 -2.586514 0.416887 -0.160324 22 8 0 -1.649125 1.431230 -0.020595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6949119 1.0432528 0.9335727 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32366 -19.30899 -19.26184 -10.35807 -10.34612 Alpha occ. eigenvalues -- -10.31140 -10.30125 -10.28297 -10.27753 -1.25064 Alpha occ. eigenvalues -- -1.13897 -0.99405 -0.92627 -0.87045 -0.80218 Alpha occ. eigenvalues -- -0.77841 -0.71756 -0.67934 -0.63055 -0.59902 Alpha occ. eigenvalues -- -0.58657 -0.56630 -0.55184 -0.54080 -0.51582 Alpha occ. eigenvalues -- -0.50013 -0.48065 -0.47818 -0.47506 -0.45979 Alpha occ. eigenvalues -- -0.45572 -0.43499 -0.42872 -0.41256 -0.37524 Alpha occ. eigenvalues -- -0.35472 -0.30345 Alpha virt. eigenvalues -- 0.02588 0.03323 0.03616 0.04417 0.04950 Alpha virt. eigenvalues -- 0.05197 0.05779 0.05944 0.06925 0.07437 Alpha virt. eigenvalues -- 0.07634 0.08171 0.09068 0.09765 0.10197 Alpha virt. eigenvalues -- 0.10940 0.11209 0.11817 0.12031 0.12459 Alpha virt. eigenvalues -- 0.12673 0.13201 0.13534 0.13719 0.13960 Alpha virt. eigenvalues -- 0.14463 0.15103 0.15568 0.15856 0.15976 Alpha virt. eigenvalues -- 0.17047 0.17180 0.17726 0.18479 0.19951 Alpha virt. eigenvalues -- 0.20247 0.20359 0.20731 0.21255 0.22148 Alpha virt. eigenvalues -- 0.22285 0.22569 0.22738 0.23810 0.23997 Alpha virt. eigenvalues -- 0.24429 0.24572 0.25375 0.25695 0.26351 Alpha virt. eigenvalues -- 0.26928 0.27423 0.28129 0.28508 0.28692 Alpha virt. eigenvalues -- 0.29111 0.29539 0.29928 0.30459 0.30982 Alpha virt. eigenvalues -- 0.31202 0.31974 0.32319 0.32545 0.33259 Alpha virt. eigenvalues -- 0.34032 0.34465 0.34682 0.35589 0.36185 Alpha virt. eigenvalues -- 0.36526 0.37155 0.37455 0.37634 0.37804 Alpha virt. eigenvalues -- 0.38819 0.39293 0.39562 0.39818 0.40167 Alpha virt. eigenvalues -- 0.40434 0.41442 0.41727 0.41958 0.42767 Alpha virt. eigenvalues -- 0.43193 0.43258 0.43436 0.44585 0.44834 Alpha virt. eigenvalues -- 0.45080 0.45466 0.46519 0.46683 0.47013 Alpha virt. eigenvalues -- 0.47613 0.48453 0.48566 0.49012 0.49210 Alpha virt. eigenvalues -- 0.49684 0.50567 0.50899 0.51508 0.52113 Alpha virt. eigenvalues -- 0.52585 0.52928 0.53433 0.53745 0.54440 Alpha virt. eigenvalues -- 0.54789 0.55192 0.55778 0.56318 0.56701 Alpha virt. eigenvalues -- 0.57552 0.57802 0.58572 0.58786 0.59186 Alpha virt. eigenvalues -- 0.59806 0.60507 0.61021 0.61598 0.61884 Alpha virt. eigenvalues -- 0.61991 0.62424 0.62966 0.64023 0.64550 Alpha virt. eigenvalues -- 0.65351 0.65483 0.66205 0.67033 0.68134 Alpha virt. eigenvalues -- 0.68499 0.69407 0.70411 0.71746 0.71908 Alpha virt. eigenvalues -- 0.72447 0.72844 0.74393 0.74685 0.75750 Alpha virt. eigenvalues -- 0.75963 0.76368 0.76883 0.77480 0.78575 Alpha virt. eigenvalues -- 0.78855 0.79310 0.79834 0.80794 0.81500 Alpha virt. eigenvalues -- 0.81881 0.82958 0.83323 0.83927 0.84604 Alpha virt. eigenvalues -- 0.85075 0.85374 0.86086 0.87522 0.87786 Alpha virt. eigenvalues -- 0.88357 0.89358 0.89749 0.90008 0.90677 Alpha virt. eigenvalues -- 0.91481 0.91832 0.92460 0.93303 0.93625 Alpha virt. eigenvalues -- 0.94034 0.94924 0.95524 0.95856 0.96313 Alpha virt. eigenvalues -- 0.97240 0.97585 0.98228 0.98484 0.98507 Alpha virt. eigenvalues -- 0.99437 1.00650 1.01504 1.02433 1.02701 Alpha virt. eigenvalues -- 1.02992 1.03308 1.04178 1.04597 1.05496 Alpha virt. eigenvalues -- 1.05654 1.06877 1.07135 1.08007 1.08359 Alpha virt. eigenvalues -- 1.09865 1.10315 1.10720 1.11106 1.11690 Alpha virt. eigenvalues -- 1.12511 1.12709 1.14083 1.14483 1.15610 Alpha virt. eigenvalues -- 1.15797 1.16421 1.17251 1.17989 1.18087 Alpha virt. eigenvalues -- 1.18607 1.19223 1.19913 1.21633 1.22064 Alpha virt. eigenvalues -- 1.22143 1.23006 1.23843 1.24432 1.25600 Alpha virt. eigenvalues -- 1.26489 1.28223 1.28407 1.28810 1.29499 Alpha virt. eigenvalues -- 1.30515 1.31157 1.31726 1.32518 1.33735 Alpha virt. eigenvalues -- 1.34227 1.34676 1.34812 1.35643 1.36506 Alpha virt. eigenvalues -- 1.37074 1.38314 1.38721 1.38978 1.39279 Alpha virt. eigenvalues -- 1.40751 1.41816 1.42132 1.42759 1.43826 Alpha virt. eigenvalues -- 1.44535 1.44761 1.46643 1.46936 1.47101 Alpha virt. eigenvalues -- 1.48106 1.48919 1.49563 1.50460 1.51145 Alpha virt. eigenvalues -- 1.51581 1.52312 1.52774 1.53150 1.54362 Alpha virt. eigenvalues -- 1.54767 1.55759 1.56349 1.57005 1.57819 Alpha virt. eigenvalues -- 1.58797 1.59002 1.59539 1.61018 1.61781 Alpha virt. eigenvalues -- 1.61933 1.63137 1.64004 1.64529 1.64833 Alpha virt. eigenvalues -- 1.65373 1.65792 1.66688 1.67407 1.68224 Alpha virt. eigenvalues -- 1.68646 1.68993 1.69941 1.70608 1.70773 Alpha virt. eigenvalues -- 1.71264 1.72779 1.73141 1.73902 1.75089 Alpha virt. eigenvalues -- 1.75897 1.76765 1.77200 1.77474 1.78093 Alpha virt. eigenvalues -- 1.78740 1.79095 1.80670 1.81108 1.82276 Alpha virt. eigenvalues -- 1.82455 1.82899 1.83988 1.84396 1.85567 Alpha virt. eigenvalues -- 1.86111 1.86658 1.88688 1.89349 1.89741 Alpha virt. eigenvalues -- 1.90572 1.92328 1.92884 1.93757 1.94068 Alpha virt. eigenvalues -- 1.94487 1.95635 1.96492 1.97334 1.98040 Alpha virt. eigenvalues -- 1.99505 2.00639 2.01157 2.01976 2.02855 Alpha virt. eigenvalues -- 2.04413 2.05115 2.05318 2.06565 2.07735 Alpha virt. eigenvalues -- 2.08253 2.09409 2.10651 2.12618 2.12884 Alpha virt. eigenvalues -- 2.13492 2.14371 2.16246 2.16676 2.17283 Alpha virt. eigenvalues -- 2.18996 2.19932 2.21682 2.22306 2.23263 Alpha virt. eigenvalues -- 2.24466 2.24509 2.26532 2.27665 2.28071 Alpha virt. eigenvalues -- 2.28758 2.29649 2.31139 2.32370 2.33610 Alpha virt. eigenvalues -- 2.34780 2.36748 2.38171 2.38487 2.39598 Alpha virt. eigenvalues -- 2.41074 2.42221 2.42998 2.43365 2.43774 Alpha virt. eigenvalues -- 2.47217 2.47983 2.50441 2.50927 2.53050 Alpha virt. eigenvalues -- 2.53955 2.54717 2.56981 2.57532 2.59312 Alpha virt. eigenvalues -- 2.60968 2.61825 2.63347 2.65740 2.65966 Alpha virt. eigenvalues -- 2.70088 2.71082 2.73584 2.74600 2.75118 Alpha virt. eigenvalues -- 2.79164 2.80657 2.81362 2.84387 2.85005 Alpha virt. eigenvalues -- 2.87691 2.89003 2.89523 2.91719 2.92128 Alpha virt. eigenvalues -- 2.95789 2.96087 2.98933 2.99844 3.02095 Alpha virt. eigenvalues -- 3.05857 3.06726 3.08133 3.09003 3.11208 Alpha virt. eigenvalues -- 3.11992 3.15083 3.17103 3.18678 3.22669 Alpha virt. eigenvalues -- 3.24329 3.27013 3.27670 3.29868 3.31141 Alpha virt. eigenvalues -- 3.32148 3.33712 3.34459 3.37590 3.38013 Alpha virt. eigenvalues -- 3.39103 3.40244 3.42526 3.43121 3.43667 Alpha virt. eigenvalues -- 3.46104 3.47779 3.48224 3.50866 3.51732 Alpha virt. eigenvalues -- 3.52978 3.53345 3.54339 3.54886 3.55561 Alpha virt. eigenvalues -- 3.56321 3.57685 3.58721 3.59671 3.59849 Alpha virt. eigenvalues -- 3.61565 3.62649 3.65212 3.65578 3.66789 Alpha virt. eigenvalues -- 3.68042 3.68415 3.68647 3.70159 3.71423 Alpha virt. eigenvalues -- 3.72102 3.73483 3.74494 3.75798 3.77130 Alpha virt. eigenvalues -- 3.77848 3.78935 3.79106 3.81328 3.81496 Alpha virt. eigenvalues -- 3.82794 3.85341 3.86120 3.86316 3.87851 Alpha virt. eigenvalues -- 3.88719 3.89883 3.91250 3.91457 3.92981 Alpha virt. eigenvalues -- 3.94090 3.95029 3.96391 3.97644 3.98646 Alpha virt. eigenvalues -- 3.98984 3.99960 4.01244 4.02575 4.05087 Alpha virt. eigenvalues -- 4.06016 4.06751 4.06978 4.09185 4.10399 Alpha virt. eigenvalues -- 4.11110 4.13079 4.13736 4.14711 4.15874 Alpha virt. eigenvalues -- 4.16935 4.17641 4.19334 4.20872 4.21874 Alpha virt. eigenvalues -- 4.23252 4.24815 4.25497 4.25946 4.28426 Alpha virt. eigenvalues -- 4.29830 4.30495 4.32288 4.34176 4.34701 Alpha virt. eigenvalues -- 4.35241 4.37822 4.39027 4.40310 4.41908 Alpha virt. eigenvalues -- 4.43221 4.44721 4.45874 4.47190 4.48314 Alpha virt. eigenvalues -- 4.48663 4.50757 4.51979 4.53074 4.54574 Alpha virt. eigenvalues -- 4.55264 4.56978 4.59016 4.59674 4.61792 Alpha virt. eigenvalues -- 4.62391 4.64273 4.65964 4.67920 4.68373 Alpha virt. eigenvalues -- 4.70387 4.70570 4.72754 4.74587 4.75137 Alpha virt. eigenvalues -- 4.76166 4.77220 4.78769 4.79085 4.81733 Alpha virt. eigenvalues -- 4.82167 4.84669 4.86388 4.87194 4.90040 Alpha virt. eigenvalues -- 4.91571 4.93513 4.94403 4.96062 4.96332 Alpha virt. eigenvalues -- 4.98625 5.00613 5.00827 5.01014 5.03781 Alpha virt. eigenvalues -- 5.05021 5.05948 5.07852 5.08898 5.09373 Alpha virt. eigenvalues -- 5.13008 5.13068 5.13894 5.15031 5.16194 Alpha virt. eigenvalues -- 5.18014 5.18127 5.20646 5.21970 5.23312 Alpha virt. eigenvalues -- 5.23996 5.26202 5.28752 5.29581 5.31490 Alpha virt. eigenvalues -- 5.33048 5.33889 5.36174 5.37281 5.38306 Alpha virt. eigenvalues -- 5.39834 5.41163 5.42636 5.43227 5.45141 Alpha virt. eigenvalues -- 5.47871 5.48500 5.48887 5.53411 5.55350 Alpha virt. eigenvalues -- 5.56420 5.58543 5.59928 5.61591 5.62550 Alpha virt. eigenvalues -- 5.64581 5.70575 5.70830 5.74688 5.80202 Alpha virt. eigenvalues -- 5.81672 5.83677 5.89516 5.90151 5.91405 Alpha virt. eigenvalues -- 5.93428 5.96228 5.97711 5.98963 6.02026 Alpha virt. eigenvalues -- 6.04109 6.06649 6.09094 6.09930 6.15960 Alpha virt. eigenvalues -- 6.17200 6.18309 6.27686 6.34787 6.38424 Alpha virt. eigenvalues -- 6.44790 6.46986 6.54089 6.57463 6.58018 Alpha virt. eigenvalues -- 6.58464 6.60411 6.64567 6.67070 6.68003 Alpha virt. eigenvalues -- 6.68997 6.70036 6.73147 6.75070 6.77213 Alpha virt. eigenvalues -- 6.80719 6.83072 6.89964 6.98954 7.02504 Alpha virt. eigenvalues -- 7.03546 7.04795 7.05966 7.09432 7.11675 Alpha virt. eigenvalues -- 7.17692 7.18014 7.23411 7.26980 7.32631 Alpha virt. eigenvalues -- 7.36920 7.39696 7.51361 7.53302 7.59844 Alpha virt. eigenvalues -- 7.67136 7.80499 7.94839 7.98958 8.09632 Alpha virt. eigenvalues -- 8.33872 8.45740 14.32995 14.80163 16.67420 Alpha virt. eigenvalues -- 17.47282 17.73765 17.93770 18.41816 18.88573 Alpha virt. eigenvalues -- 19.61908 Beta occ. eigenvalues -- -19.32141 -19.29862 -19.26063 -10.35835 -10.34558 Beta occ. eigenvalues -- -10.30410 -10.30135 -10.28294 -10.27749 -1.23765 Beta occ. eigenvalues -- -1.13586 -0.97550 -0.91693 -0.86713 -0.80132 Beta occ. eigenvalues -- -0.76713 -0.71102 -0.67192 -0.61749 -0.59399 Beta occ. eigenvalues -- -0.58086 -0.56182 -0.54343 -0.53606 -0.51235 Beta occ. eigenvalues -- -0.48746 -0.47620 -0.47058 -0.46593 -0.45724 Beta occ. eigenvalues -- -0.44435 -0.43003 -0.41496 -0.40305 -0.36851 Beta occ. eigenvalues -- -0.33631 Beta virt. eigenvalues -- -0.04551 0.02662 0.03447 0.03675 0.04500 Beta virt. eigenvalues -- 0.05005 0.05259 0.05922 0.06051 0.06984 Beta virt. eigenvalues -- 0.07481 0.07712 0.08318 0.09136 0.09856 Beta virt. eigenvalues -- 0.10381 0.11034 0.11265 0.11914 0.12115 Beta virt. eigenvalues -- 0.12556 0.12823 0.13376 0.13679 0.13765 Beta virt. eigenvalues -- 0.14039 0.14552 0.15303 0.15740 0.15975 Beta virt. eigenvalues -- 0.16056 0.17162 0.17267 0.17844 0.18597 Beta virt. eigenvalues -- 0.20099 0.20295 0.20564 0.20820 0.21394 Beta virt. eigenvalues -- 0.22351 0.22470 0.22686 0.22867 0.23976 Beta virt. eigenvalues -- 0.24315 0.24560 0.24817 0.25467 0.25897 Beta virt. eigenvalues -- 0.26560 0.27026 0.27502 0.28270 0.28623 Beta virt. eigenvalues -- 0.28800 0.29318 0.29653 0.30042 0.30616 Beta virt. eigenvalues -- 0.31113 0.31306 0.32130 0.32450 0.32594 Beta virt. eigenvalues -- 0.33335 0.34261 0.34633 0.34805 0.35735 Beta virt. eigenvalues -- 0.36264 0.36828 0.37216 0.37533 0.37867 Beta virt. eigenvalues -- 0.38132 0.38900 0.39438 0.39632 0.39885 Beta virt. eigenvalues -- 0.40282 0.40544 0.41482 0.41856 0.42064 Beta virt. eigenvalues -- 0.42987 0.43265 0.43438 0.43659 0.44671 Beta virt. eigenvalues -- 0.45139 0.45324 0.45748 0.46612 0.46817 Beta virt. eigenvalues -- 0.47109 0.47678 0.48524 0.48633 0.49050 Beta virt. eigenvalues -- 0.49438 0.49797 0.50642 0.51186 0.51625 Beta virt. eigenvalues -- 0.52191 0.52697 0.53017 0.53495 0.53790 Beta virt. eigenvalues -- 0.54571 0.54863 0.55294 0.55873 0.56606 Beta virt. eigenvalues -- 0.56817 0.57693 0.57914 0.58732 0.58991 Beta virt. eigenvalues -- 0.59244 0.59874 0.60654 0.61152 0.61694 Beta virt. eigenvalues -- 0.62023 0.62042 0.62509 0.63045 0.64245 Beta virt. eigenvalues -- 0.64696 0.65391 0.65729 0.66311 0.67140 Beta virt. eigenvalues -- 0.68268 0.68639 0.69509 0.70521 0.71797 Beta virt. eigenvalues -- 0.71958 0.72540 0.72918 0.74449 0.74797 Beta virt. eigenvalues -- 0.75841 0.76044 0.76466 0.76971 0.77641 Beta virt. eigenvalues -- 0.78681 0.78966 0.79378 0.79926 0.80844 Beta virt. eigenvalues -- 0.81662 0.81956 0.82992 0.83499 0.84013 Beta virt. eigenvalues -- 0.84640 0.85175 0.85428 0.86149 0.87624 Beta virt. eigenvalues -- 0.87828 0.88426 0.89422 0.89818 0.90114 Beta virt. eigenvalues -- 0.90743 0.91564 0.91894 0.92526 0.93386 Beta virt. eigenvalues -- 0.93822 0.94122 0.94987 0.95650 0.95910 Beta virt. eigenvalues -- 0.96428 0.97299 0.97674 0.98262 0.98561 Beta virt. eigenvalues -- 0.98679 0.99543 1.00840 1.01634 1.02481 Beta virt. eigenvalues -- 1.02884 1.03101 1.03529 1.04277 1.04708 Beta virt. eigenvalues -- 1.05621 1.05822 1.06982 1.07373 1.08115 Beta virt. eigenvalues -- 1.08465 1.09945 1.10435 1.10790 1.11176 Beta virt. eigenvalues -- 1.11743 1.12544 1.12775 1.14118 1.14532 Beta virt. eigenvalues -- 1.15673 1.15862 1.16489 1.17375 1.18027 Beta virt. eigenvalues -- 1.18202 1.18708 1.19366 1.19988 1.21724 Beta virt. eigenvalues -- 1.22178 1.22215 1.23104 1.23911 1.24495 Beta virt. eigenvalues -- 1.25693 1.26523 1.28299 1.28522 1.28808 Beta virt. eigenvalues -- 1.29571 1.30615 1.31214 1.31832 1.32589 Beta virt. eigenvalues -- 1.33833 1.34263 1.34728 1.34927 1.35707 Beta virt. eigenvalues -- 1.36607 1.37134 1.38407 1.38762 1.39088 Beta virt. eigenvalues -- 1.39358 1.40874 1.41912 1.42229 1.42853 Beta virt. eigenvalues -- 1.43902 1.44657 1.44792 1.46709 1.47047 Beta virt. eigenvalues -- 1.47181 1.48160 1.49020 1.49651 1.50527 Beta virt. eigenvalues -- 1.51237 1.51630 1.52501 1.52899 1.53231 Beta virt. eigenvalues -- 1.54485 1.54930 1.55862 1.56481 1.57127 Beta virt. eigenvalues -- 1.57888 1.58868 1.59113 1.59642 1.61051 Beta virt. eigenvalues -- 1.61840 1.62086 1.63258 1.64129 1.64714 Beta virt. eigenvalues -- 1.65021 1.65447 1.65933 1.66881 1.67624 Beta virt. eigenvalues -- 1.68327 1.68722 1.69128 1.69992 1.70696 Beta virt. eigenvalues -- 1.70970 1.71366 1.72902 1.73211 1.74010 Beta virt. eigenvalues -- 1.75338 1.76195 1.76900 1.77413 1.77643 Beta virt. eigenvalues -- 1.78272 1.78876 1.79214 1.80863 1.81257 Beta virt. eigenvalues -- 1.82457 1.82762 1.83048 1.84084 1.84509 Beta virt. eigenvalues -- 1.85730 1.86293 1.86800 1.88927 1.89490 Beta virt. eigenvalues -- 1.89843 1.90720 1.92401 1.93044 1.93844 Beta virt. eigenvalues -- 1.94283 1.94601 1.95818 1.96693 1.97444 Beta virt. eigenvalues -- 1.98268 1.99607 2.00824 2.01344 2.02139 Beta virt. eigenvalues -- 2.02943 2.04574 2.05247 2.05438 2.06769 Beta virt. eigenvalues -- 2.07796 2.08370 2.09573 2.10917 2.12817 Beta virt. eigenvalues -- 2.13056 2.13669 2.14477 2.16451 2.16957 Beta virt. eigenvalues -- 2.17587 2.19107 2.20126 2.21833 2.22487 Beta virt. eigenvalues -- 2.23422 2.24585 2.24917 2.26738 2.27853 Beta virt. eigenvalues -- 2.28289 2.28968 2.29781 2.31307 2.32684 Beta virt. eigenvalues -- 2.33844 2.34988 2.37051 2.38394 2.38676 Beta virt. eigenvalues -- 2.39796 2.41320 2.42344 2.43262 2.43538 Beta virt. eigenvalues -- 2.44036 2.47511 2.48211 2.50706 2.51390 Beta virt. eigenvalues -- 2.53289 2.54270 2.55035 2.57315 2.57885 Beta virt. eigenvalues -- 2.59649 2.61245 2.62002 2.63585 2.66059 Beta virt. eigenvalues -- 2.66136 2.70340 2.71346 2.73834 2.74894 Beta virt. eigenvalues -- 2.75338 2.79384 2.80952 2.81631 2.84732 Beta virt. eigenvalues -- 2.85228 2.87946 2.89313 2.89629 2.91938 Beta virt. eigenvalues -- 2.92432 2.96064 2.96354 2.99199 3.00309 Beta virt. eigenvalues -- 3.02460 3.06011 3.06983 3.08466 3.09405 Beta virt. eigenvalues -- 3.11598 3.12378 3.15366 3.17400 3.18906 Beta virt. eigenvalues -- 3.22853 3.24832 3.27267 3.28018 3.30360 Beta virt. eigenvalues -- 3.31380 3.32461 3.33883 3.34696 3.37784 Beta virt. eigenvalues -- 3.38202 3.39291 3.40591 3.42708 3.43276 Beta virt. eigenvalues -- 3.43872 3.46507 3.48048 3.48348 3.50993 Beta virt. eigenvalues -- 3.52065 3.53117 3.53571 3.54659 3.54992 Beta virt. eigenvalues -- 3.56043 3.56558 3.57853 3.58948 3.59867 Beta virt. eigenvalues -- 3.60011 3.61781 3.62747 3.65665 3.65784 Beta virt. eigenvalues -- 3.67041 3.68356 3.68750 3.68818 3.70430 Beta virt. eigenvalues -- 3.71674 3.72429 3.73633 3.74721 3.76231 Beta virt. eigenvalues -- 3.77420 3.78057 3.79163 3.79193 3.81536 Beta virt. eigenvalues -- 3.81760 3.82948 3.85611 3.86317 3.86608 Beta virt. eigenvalues -- 3.88076 3.89064 3.90179 3.91539 3.91726 Beta virt. eigenvalues -- 3.93222 3.94270 3.95463 3.96467 3.97982 Beta virt. eigenvalues -- 3.99137 3.99162 4.00178 4.01413 4.02865 Beta virt. eigenvalues -- 4.05552 4.06406 4.06978 4.07243 4.09380 Beta virt. eigenvalues -- 4.10668 4.11266 4.13656 4.13942 4.14901 Beta virt. eigenvalues -- 4.16043 4.17096 4.17880 4.19544 4.21180 Beta virt. eigenvalues -- 4.22292 4.23612 4.24906 4.25684 4.26289 Beta virt. eigenvalues -- 4.28610 4.30190 4.30995 4.32463 4.34328 Beta virt. eigenvalues -- 4.34871 4.35764 4.37981 4.39323 4.40499 Beta virt. eigenvalues -- 4.42120 4.43429 4.44999 4.46101 4.47489 Beta virt. eigenvalues -- 4.48433 4.48800 4.50896 4.52125 4.53257 Beta virt. eigenvalues -- 4.54629 4.55364 4.57171 4.59217 4.59878 Beta virt. eigenvalues -- 4.61944 4.62515 4.64501 4.66191 4.68183 Beta virt. eigenvalues -- 4.68468 4.70684 4.70699 4.72852 4.74997 Beta virt. eigenvalues -- 4.75208 4.76316 4.77550 4.79000 4.79393 Beta virt. eigenvalues -- 4.81901 4.82457 4.84809 4.86529 4.87574 Beta virt. eigenvalues -- 4.90172 4.91859 4.93797 4.94584 4.96360 Beta virt. eigenvalues -- 4.96594 4.98712 5.00845 5.00994 5.01339 Beta virt. eigenvalues -- 5.03919 5.05150 5.06241 5.07944 5.09034 Beta virt. eigenvalues -- 5.09572 5.13119 5.13213 5.14051 5.15198 Beta virt. eigenvalues -- 5.16337 5.18183 5.18369 5.20688 5.22149 Beta virt. eigenvalues -- 5.23683 5.24282 5.26373 5.28923 5.29629 Beta virt. eigenvalues -- 5.31738 5.33259 5.33995 5.36333 5.37383 Beta virt. eigenvalues -- 5.38502 5.40049 5.41302 5.42787 5.43389 Beta virt. eigenvalues -- 5.45418 5.48126 5.48628 5.49026 5.53607 Beta virt. eigenvalues -- 5.55483 5.56748 5.58639 5.60266 5.61865 Beta virt. eigenvalues -- 5.62921 5.64880 5.70838 5.71231 5.74939 Beta virt. eigenvalues -- 5.80382 5.82659 5.84370 5.89597 5.90629 Beta virt. eigenvalues -- 5.91457 5.93698 5.96410 5.97858 5.99209 Beta virt. eigenvalues -- 6.02131 6.04330 6.06763 6.09457 6.09984 Beta virt. eigenvalues -- 6.16168 6.17396 6.18668 6.28404 6.35163 Beta virt. eigenvalues -- 6.39601 6.45729 6.47139 6.54576 6.57771 Beta virt. eigenvalues -- 6.58378 6.58898 6.60708 6.65242 6.67433 Beta virt. eigenvalues -- 6.68301 6.69349 6.70411 6.74040 6.75741 Beta virt. eigenvalues -- 6.77597 6.81309 6.83269 6.91930 6.99516 Beta virt. eigenvalues -- 7.03140 7.04449 7.05418 7.06199 7.10520 Beta virt. eigenvalues -- 7.13512 7.18171 7.18827 7.23797 7.29170 Beta virt. eigenvalues -- 7.33951 7.37476 7.40762 7.53028 7.54035 Beta virt. eigenvalues -- 7.61620 7.67416 7.81860 7.95460 8.00416 Beta virt. eigenvalues -- 8.11523 8.34092 8.46263 14.34280 14.80550 Beta virt. eigenvalues -- 16.67639 17.47374 17.73901 17.93991 18.42013 Beta virt. eigenvalues -- 18.88665 19.62359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.738540 0.359588 0.363317 0.567858 -0.702250 -0.062916 2 H 0.359588 0.397280 0.002354 -0.016070 -0.002622 -0.006513 3 H 0.363317 0.002354 0.450566 -0.046130 -0.015769 -0.073891 4 H 0.567858 -0.016070 -0.046130 0.522355 -0.166703 0.006412 5 C -0.702250 -0.002622 -0.015769 -0.166703 6.047184 0.015668 6 C -0.062916 -0.006513 -0.073891 0.006412 0.015668 7.204508 7 H 0.066268 0.014103 0.007215 0.003577 -0.206507 0.301601 8 H 0.001152 -0.023339 -0.017389 0.004265 0.068575 -0.136542 9 C -0.045927 0.000194 -0.003487 0.004104 0.055358 -0.385129 10 H 0.007395 -0.001504 0.002005 0.001922 -0.039038 0.091984 11 H -0.005985 -0.001764 -0.001253 -0.000406 -0.017938 -0.214657 12 C -0.006553 0.016863 -0.004394 -0.000581 -0.058911 0.152262 13 H 0.001391 0.001576 0.002013 0.000138 -0.002599 0.032660 14 H 0.027852 -0.021726 0.003722 0.001936 -0.014986 -0.063112 15 C -0.080480 -0.049837 0.033603 -0.025138 -0.466728 0.034454 16 H 0.005752 -0.002579 0.001408 -0.000837 -0.060834 -0.028476 17 H -0.019656 -0.005681 0.004535 -0.001363 -0.012402 -0.017896 18 H -0.036597 -0.001898 -0.001724 -0.010831 -0.036332 0.007265 19 O 0.047829 -0.003526 0.028791 0.008026 -0.650713 0.056692 20 H -0.029092 0.001119 -0.006056 -0.000226 0.033082 -0.024542 21 O 0.003090 -0.006270 0.001010 -0.000305 0.002818 0.060611 22 O -0.001618 0.012744 0.000698 0.002474 0.016863 -0.220455 7 8 9 10 11 12 1 C 0.066268 0.001152 -0.045927 0.007395 -0.005985 -0.006553 2 H 0.014103 -0.023339 0.000194 -0.001504 -0.001764 0.016863 3 H 0.007215 -0.017389 -0.003487 0.002005 -0.001253 -0.004394 4 H 0.003577 0.004265 0.004104 0.001922 -0.000406 -0.000581 5 C -0.206507 0.068575 0.055358 -0.039038 -0.017938 -0.058911 6 C 0.301601 -0.136542 -0.385129 0.091984 -0.214657 0.152262 7 H 1.318026 -0.428071 -0.265084 0.003328 -0.104240 0.024894 8 H -0.428071 0.965218 0.063509 -0.002742 0.056756 -0.061851 9 C -0.265084 0.063509 6.228822 0.361031 0.517655 -0.090618 10 H 0.003328 -0.002742 0.361031 0.411312 -0.079929 0.013792 11 H -0.104240 0.056756 0.517655 -0.079929 0.799248 -0.100250 12 C 0.024894 -0.061851 -0.090618 0.013792 -0.100250 5.670312 13 H 0.012524 -0.013315 -0.131828 0.010525 -0.071930 0.459273 14 H -0.010000 0.035551 0.061754 -0.019413 0.051394 0.217465 15 C -0.075163 -0.039178 -0.042102 -0.009757 0.006279 0.010506 16 H -0.043184 0.019086 0.007024 -0.000217 0.000595 0.000773 17 H 0.014242 -0.056222 0.005407 -0.000737 0.000775 0.002393 18 H 0.000243 -0.000657 -0.005351 -0.001301 0.000251 0.000389 19 O 0.006405 0.002814 0.035089 0.017722 0.005894 0.000931 20 H -0.003280 -0.002291 0.017805 -0.005055 0.005103 0.004358 21 O 0.023355 -0.004838 0.060225 0.003542 -0.045679 -0.115873 22 O -0.076915 -0.031902 0.026154 0.000978 0.015327 -0.002953 13 14 15 16 17 18 1 C 0.001391 0.027852 -0.080480 0.005752 -0.019656 -0.036597 2 H 0.001576 -0.021726 -0.049837 -0.002579 -0.005681 -0.001898 3 H 0.002013 0.003722 0.033603 0.001408 0.004535 -0.001724 4 H 0.000138 0.001936 -0.025138 -0.000837 -0.001363 -0.010831 5 C -0.002599 -0.014986 -0.466728 -0.060834 -0.012402 -0.036332 6 C 0.032660 -0.063112 0.034454 -0.028476 -0.017896 0.007265 7 H 0.012524 -0.010000 -0.075163 -0.043184 0.014242 0.000243 8 H -0.013315 0.035551 -0.039178 0.019086 -0.056222 -0.000657 9 C -0.131828 0.061754 -0.042102 0.007024 0.005407 -0.005351 10 H 0.010525 -0.019413 -0.009757 -0.000217 -0.000737 -0.001301 11 H -0.071930 0.051394 0.006279 0.000595 0.000775 0.000251 12 C 0.459273 0.217465 0.010506 0.000773 0.002393 0.000389 13 H 0.569391 -0.125739 0.001570 0.000360 0.000110 0.000014 14 H -0.125739 0.531757 0.007979 0.000078 -0.000031 0.000073 15 C 0.001570 0.007979 6.866054 0.453345 0.413019 0.464046 16 H 0.000360 0.000078 0.453345 0.390513 0.001953 -0.007900 17 H 0.000110 -0.000031 0.413019 0.001953 0.377057 -0.006717 18 H 0.000014 0.000073 0.464046 -0.007900 -0.006717 0.400427 19 O 0.001161 -0.001533 0.027751 0.008331 -0.002705 -0.004780 20 H -0.000060 0.001130 0.005329 0.001312 -0.003538 0.011887 21 O 0.005266 0.013130 -0.005054 0.000053 -0.000796 -0.000173 22 O -0.004948 0.002819 0.000655 0.001781 0.007731 0.000520 19 20 21 22 1 C 0.047829 -0.029092 0.003090 -0.001618 2 H -0.003526 0.001119 -0.006270 0.012744 3 H 0.028791 -0.006056 0.001010 0.000698 4 H 0.008026 -0.000226 -0.000305 0.002474 5 C -0.650713 0.033082 0.002818 0.016863 6 C 0.056692 -0.024542 0.060611 -0.220455 7 H 0.006405 -0.003280 0.023355 -0.076915 8 H 0.002814 -0.002291 -0.004838 -0.031902 9 C 0.035089 0.017805 0.060225 0.026154 10 H 0.017722 -0.005055 0.003542 0.000978 11 H 0.005894 0.005103 -0.045679 0.015327 12 C 0.000931 0.004358 -0.115873 -0.002953 13 H 0.001161 -0.000060 0.005266 -0.004948 14 H -0.001533 0.001130 0.013130 0.002819 15 C 0.027751 0.005329 -0.005054 0.000655 16 H 0.008331 0.001312 0.000053 0.001781 17 H -0.002705 -0.003538 -0.000796 0.007731 18 H -0.004780 0.011887 -0.000173 0.000520 19 O 9.204790 0.112274 -0.000573 -0.000582 20 H 0.112274 0.741117 -0.000132 -0.000560 21 O -0.000573 -0.000132 8.716088 -0.291683 22 O -0.000582 -0.000560 -0.291683 9.035686 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012604 0.002084 -0.000979 -0.000524 -0.000798 0.011557 2 H 0.002084 0.013255 -0.000879 -0.005895 -0.001871 0.020675 3 H -0.000979 -0.000879 -0.001984 0.000259 0.001840 0.003225 4 H -0.000524 -0.005895 0.000259 0.005471 -0.003500 -0.002419 5 C -0.000798 -0.001871 0.001840 -0.003500 -0.002833 -0.011343 6 C 0.011557 0.020675 0.003225 -0.002419 -0.011343 1.001642 7 H 0.002988 0.003418 0.000262 -0.001429 -0.001248 0.106702 8 H -0.009332 -0.012112 -0.000313 0.004422 0.001197 -0.209854 9 C 0.000218 -0.001740 0.000889 -0.001016 0.018802 -0.155230 10 H 0.000206 -0.000713 -0.000093 0.000446 0.002241 -0.005639 11 H 0.000290 0.000109 0.000101 -0.000083 -0.001370 -0.013419 12 C 0.002834 0.003333 -0.000976 -0.000129 -0.002938 0.065845 13 H -0.000163 -0.000118 -0.000077 0.000016 0.000573 0.001947 14 H -0.002168 -0.002124 0.000157 0.000338 0.000539 -0.017601 15 C -0.004730 -0.004125 -0.000919 0.001287 -0.001356 -0.001734 16 H 0.000397 -0.000698 -0.000143 0.000690 -0.002326 -0.003170 17 H 0.001120 0.000761 -0.000019 -0.000704 0.000381 0.002425 18 H -0.001572 0.000396 0.000088 -0.001005 0.002417 0.001189 19 O -0.002453 -0.002093 -0.000319 0.003592 -0.010439 -0.008798 20 H 0.000978 0.000722 0.000366 -0.000697 -0.003737 -0.009648 21 O 0.000912 0.001423 -0.000111 -0.000124 0.001360 0.037558 22 O -0.005045 -0.008860 0.000020 0.000768 -0.000693 -0.163531 7 8 9 10 11 12 1 C 0.002988 -0.009332 0.000218 0.000206 0.000290 0.002834 2 H 0.003418 -0.012112 -0.001740 -0.000713 0.000109 0.003333 3 H 0.000262 -0.000313 0.000889 -0.000093 0.000101 -0.000976 4 H -0.001429 0.004422 -0.001016 0.000446 -0.000083 -0.000129 5 C -0.001248 0.001197 0.018802 0.002241 -0.001370 -0.002938 6 C 0.106702 -0.209854 -0.155230 -0.005639 -0.013419 0.065845 7 H -0.029554 -0.027113 -0.006287 0.001652 0.001178 0.002608 8 H -0.027113 -0.032444 0.052407 0.000240 0.000024 -0.025289 9 C -0.006287 0.052407 0.035085 0.007465 0.015308 -0.031831 10 H 0.001652 0.000240 0.007465 0.012850 -0.000255 -0.000916 11 H 0.001178 0.000024 0.015308 -0.000255 0.000233 -0.004720 12 C 0.002608 -0.025289 -0.031831 -0.000916 -0.004720 0.070424 13 H -0.000795 -0.000222 -0.002016 0.000681 -0.000652 0.003878 14 H -0.002584 0.010531 0.011222 -0.000641 -0.000024 -0.008374 15 C -0.008366 0.013361 0.000020 0.000242 -0.000039 -0.001095 16 H -0.003959 0.004955 0.000295 0.000098 0.000009 -0.000287 17 H 0.000744 -0.000245 -0.000294 -0.000079 0.000055 0.000611 18 H 0.000603 -0.001255 0.000047 -0.000009 -0.000004 -0.000100 19 O 0.000634 0.001191 -0.000269 -0.000182 0.000129 0.000382 20 H 0.004497 -0.003319 0.001998 -0.000215 0.000142 -0.000033 21 O 0.009758 -0.018568 -0.010543 0.000408 -0.001370 -0.014586 22 O -0.030487 0.054284 0.033355 0.001128 0.002819 -0.013408 13 14 15 16 17 18 1 C -0.000163 -0.002168 -0.004730 0.000397 0.001120 -0.001572 2 H -0.000118 -0.002124 -0.004125 -0.000698 0.000761 0.000396 3 H -0.000077 0.000157 -0.000919 -0.000143 -0.000019 0.000088 4 H 0.000016 0.000338 0.001287 0.000690 -0.000704 -0.001005 5 C 0.000573 0.000539 -0.001356 -0.002326 0.000381 0.002417 6 C 0.001947 -0.017601 -0.001734 -0.003170 0.002425 0.001189 7 H -0.000795 -0.002584 -0.008366 -0.003959 0.000744 0.000603 8 H -0.000222 0.010531 0.013361 0.004955 -0.000245 -0.001255 9 C -0.002016 0.011222 0.000020 0.000295 -0.000294 0.000047 10 H 0.000681 -0.000641 0.000242 0.000098 -0.000079 -0.000009 11 H -0.000652 -0.000024 -0.000039 0.000009 0.000055 -0.000004 12 C 0.003878 -0.008374 -0.001095 -0.000287 0.000611 -0.000100 13 H -0.003538 -0.000165 -0.000036 -0.000021 0.000001 0.000001 14 H -0.000165 0.001505 0.000586 0.000116 -0.000169 0.000013 15 C -0.000036 0.000586 0.007638 0.000698 -0.000277 -0.000843 16 H -0.000021 0.000116 0.000698 0.002979 -0.000265 -0.002304 17 H 0.000001 -0.000169 -0.000277 -0.000265 0.000813 -0.000174 18 H 0.000001 0.000013 -0.000843 -0.002304 -0.000174 0.005300 19 O -0.000053 0.000204 0.001839 0.001931 -0.000396 -0.001964 20 H -0.000009 -0.000062 -0.000846 -0.000892 0.000567 0.000470 21 O -0.000608 -0.001674 -0.000879 -0.000311 0.000348 0.000004 22 O -0.000407 0.006404 0.004022 0.001431 -0.001807 0.000006 19 20 21 22 1 C -0.002453 0.000978 0.000912 -0.005045 2 H -0.002093 0.000722 0.001423 -0.008860 3 H -0.000319 0.000366 -0.000111 0.000020 4 H 0.003592 -0.000697 -0.000124 0.000768 5 C -0.010439 -0.003737 0.001360 -0.000693 6 C -0.008798 -0.009648 0.037558 -0.163531 7 H 0.000634 0.004497 0.009758 -0.030487 8 H 0.001191 -0.003319 -0.018568 0.054284 9 C -0.000269 0.001998 -0.010543 0.033355 10 H -0.000182 -0.000215 0.000408 0.001128 11 H 0.000129 0.000142 -0.001370 0.002819 12 C 0.000382 -0.000033 -0.014586 -0.013408 13 H -0.000053 -0.000009 -0.000608 -0.000407 14 H 0.000204 -0.000062 -0.001674 0.006404 15 C 0.001839 -0.000846 -0.000879 0.004022 16 H 0.001931 -0.000892 -0.000311 0.001431 17 H -0.000396 0.000567 0.000348 -0.001807 18 H -0.001964 0.000470 0.000004 0.000006 19 O 0.063331 0.001216 -0.000038 0.000028 20 H 0.001216 -0.000219 0.000141 -0.000369 21 O -0.000038 0.000141 0.116412 -0.042699 22 O 0.000028 -0.000369 -0.042699 0.540009 Mulliken charges and spin densities: 1 2 1 C -1.198957 0.008423 2 H 0.337505 0.004946 3 H 0.268854 0.000396 4 H 0.145523 -0.000235 5 C 2.214783 -0.015103 6 C -0.729987 0.650379 7 H 0.416662 0.023221 8 H 0.601410 -0.197454 9 C -0.474606 -0.032114 10 H 0.234158 0.018917 11 H 0.184753 -0.001539 12 C -0.132230 0.045231 13 H 0.252447 -0.001781 14 H 0.299900 -0.003971 15 C -1.531150 0.004448 16 H 0.251663 -0.000777 17 H 0.300523 0.003398 18 H 0.229145 0.001304 19 O -0.900089 0.047473 20 H 0.140316 -0.008947 21 O -0.417810 0.076814 22 O -0.492813 0.376969 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.447075 0.013531 5 C 2.214783 -0.015103 6 C -0.313325 0.673600 9 C -0.055695 -0.014736 12 C 0.420117 0.039480 15 C -0.749819 0.008373 19 O -0.759773 0.038526 21 O -0.417810 0.076814 22 O 0.108597 0.179515 Electronic spatial extent (au): = 1362.2203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4291 Y= -1.5202 Z= -0.7208 Tot= 2.2075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0545 YY= -58.7534 ZZ= -52.7406 XY= 8.6787 XZ= -4.3131 YZ= 1.2566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5383 YY= -1.2372 ZZ= 4.7756 XY= 8.6787 XZ= -4.3131 YZ= 1.2566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9859 YYY= -1.4386 ZZZ= -6.0892 XYY= -4.0442 XXY= -8.1687 XXZ= -3.9805 XZZ= 3.8274 YZZ= -3.0425 YYZ= -1.1681 XYZ= 3.8841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.9806 YYYY= -391.5826 ZZZZ= -257.8318 XXXY= 23.8215 XXXZ= -31.3835 YYYX= -4.0988 YYYZ= 3.6152 ZZZX= -10.0912 ZZZY= 5.0755 XXYY= -251.7877 XXZZ= -207.4835 YYZZ= -106.2642 XXYZ= 13.7290 YYXZ= -5.5974 ZZXY= -10.5815 N-N= 5.104656490163D+02 E-N=-2.101144466315D+03 KE= 4.592868748807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00177 1.98772 0.70927 0.66303 2 H(1) 0.00002 0.07583 0.02706 0.02530 3 H(1) -0.00011 -0.50357 -0.17969 -0.16797 4 H(1) -0.00001 -0.02382 -0.00850 -0.00794 5 C(13) -0.00225 -2.52850 -0.90223 -0.84342 6 C(13) 0.06466 72.69343 25.93882 24.24792 7 H(1) -0.00384 -17.15729 -6.12215 -5.72306 8 H(1) -0.02393 -106.96646 -38.16829 -35.68017 9 C(13) -0.00233 -2.61813 -0.93421 -0.87331 10 H(1) 0.01329 59.41170 21.19957 19.81761 11 H(1) 0.00091 4.07420 1.45378 1.35901 12 C(13) 0.00467 5.25140 1.87383 1.75168 13 H(1) -0.00042 -1.89285 -0.67542 -0.63139 14 H(1) 0.00071 3.16041 1.12771 1.05420 15 C(13) 0.00050 0.56069 0.20007 0.18703 16 H(1) -0.00007 -0.29191 -0.10416 -0.09737 17 H(1) 0.00037 1.64368 0.58651 0.54827 18 H(1) 0.00000 0.01786 0.00637 0.00596 19 O(17) 0.00967 -5.86479 -2.09270 -1.95628 20 H(1) -0.00067 -2.98377 -1.06468 -0.99528 21 O(17) 0.02118 -12.83673 -4.58046 -4.28187 22 O(17) 0.03265 -19.79042 -7.06172 -6.60137 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000455 -0.005557 0.006012 2 Atom -0.001572 -0.004386 0.005959 3 Atom -0.002138 -0.002240 0.004378 4 Atom 0.000744 -0.002156 0.001411 5 Atom 0.005444 -0.007321 0.001877 6 Atom -0.033753 0.323516 -0.289763 7 Atom -0.028494 -0.013967 0.042461 8 Atom 0.068018 0.013607 -0.081625 9 Atom -0.008002 0.026184 -0.018182 10 Atom -0.004693 0.006682 -0.001989 11 Atom -0.001000 0.005371 -0.004371 12 Atom 0.025216 -0.003521 -0.021695 13 Atom 0.001521 0.003902 -0.005423 14 Atom -0.003849 -0.001716 0.005565 15 Atom 0.009249 -0.002990 -0.006260 16 Atom 0.004717 -0.001300 -0.003416 17 Atom 0.002775 0.002382 -0.005158 18 Atom 0.003082 -0.001130 -0.001952 19 Atom 0.133095 -0.070221 -0.062875 20 Atom 0.005951 -0.008853 0.002902 21 Atom 0.085859 -0.171861 0.086001 22 Atom 0.463628 -0.239738 -0.223890 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001722 0.007688 -0.000679 2 Atom -0.000587 0.004844 0.002296 3 Atom -0.001669 0.002763 -0.002940 4 Atom -0.000182 0.003102 0.000409 5 Atom 0.003992 0.011541 0.002812 6 Atom -0.455188 -0.128577 0.189025 7 Atom -0.017730 -0.014197 -0.010314 8 Atom -0.140966 -0.077286 0.060057 9 Atom -0.015069 -0.009491 0.010917 10 Atom 0.000852 0.001258 -0.005715 11 Atom 0.004989 0.003108 0.004531 12 Atom -0.029769 -0.032077 0.012550 13 Atom 0.005889 -0.002676 -0.001960 14 Atom 0.000201 -0.002138 -0.005607 15 Atom 0.005182 -0.000227 0.001424 16 Atom 0.004062 -0.002861 -0.001301 17 Atom 0.005776 0.001188 0.001888 18 Atom 0.001943 0.001463 0.000733 19 Atom -0.099419 0.098079 -0.039000 20 Atom -0.005513 -0.007289 0.000462 21 Atom -0.173107 -0.335877 0.122849 22 Atom -0.943428 -0.946105 0.668960 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -0.897 -0.320 -0.299 0.6047 0.7261 -0.3273 1 C(13) Bbb -0.0046 -0.614 -0.219 -0.205 -0.5705 0.6816 0.4582 Bcc 0.0113 1.511 0.539 0.504 0.5558 -0.0903 0.8264 Baa -0.0059 -3.122 -1.114 -1.041 0.5169 0.7754 -0.3628 2 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.7461 -0.6159 -0.2532 Bcc 0.0086 4.580 1.634 1.528 0.4197 0.1398 0.8968 Baa -0.0039 -2.065 -0.737 -0.689 0.6463 0.7611 0.0548 3 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.6826 -0.5446 -0.4873 Bcc 0.0066 3.547 1.266 1.183 0.3411 -0.3524 0.8715 Baa -0.0025 -1.342 -0.479 -0.447 0.4728 0.7562 -0.4524 4 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 -0.5763 0.6537 0.4904 Bcc 0.0042 2.242 0.800 0.748 0.6665 0.0288 0.7449 Baa -0.0086 -1.160 -0.414 -0.387 -0.5030 0.7949 0.3392 5 C(13) Bbb -0.0077 -1.032 -0.368 -0.344 -0.4362 -0.5724 0.6944 Bcc 0.0163 2.192 0.782 0.731 0.7461 0.2013 0.6346 Baa -0.3442 -46.184 -16.480 -15.405 0.7660 0.5927 -0.2489 6 C(13) Bbb -0.3432 -46.052 -16.433 -15.361 0.3353 -0.0380 0.9414 Bcc 0.6874 92.236 32.912 30.767 -0.5485 0.8045 0.2278 Baa -0.0439 -23.449 -8.367 -7.822 0.8121 0.5486 0.1989 7 H(1) Bbb -0.0021 -1.109 -0.396 -0.370 -0.5619 0.8271 0.0125 Bcc 0.0460 24.558 8.763 8.192 -0.1577 -0.1219 0.9799 Baa -0.1144 -61.027 -21.776 -20.356 0.3797 -0.0159 0.9250 8 H(1) Bbb -0.1021 -54.482 -19.441 -18.173 0.5624 0.7978 -0.2171 Bcc 0.2165 115.509 41.216 38.530 0.7345 -0.6027 -0.3118 Baa -0.0239 -3.212 -1.146 -1.072 0.4775 -0.0475 0.8773 9 C(13) Bbb -0.0114 -1.531 -0.546 -0.511 0.7987 0.4395 -0.4109 Bcc 0.0353 4.744 1.693 1.582 -0.3661 0.8970 0.2478 Baa -0.0063 -3.345 -1.194 -1.116 0.6915 -0.3292 -0.6430 10 H(1) Bbb -0.0033 -1.736 -0.620 -0.579 0.7222 0.2973 0.6245 Bcc 0.0095 5.081 1.813 1.695 0.0145 0.8962 -0.4434 Baa -0.0065 -3.480 -1.242 -1.161 -0.3242 -0.2150 0.9212 11 H(1) Bbb -0.0036 -1.943 -0.693 -0.648 0.8256 -0.5397 0.1646 Bcc 0.0102 5.423 1.935 1.809 0.4619 0.8139 0.3525 Baa -0.0382 -5.128 -1.830 -1.711 0.4875 0.1047 0.8668 12 C(13) Bbb -0.0201 -2.696 -0.962 -0.899 0.3599 0.8804 -0.3087 Bcc 0.0583 7.824 2.792 2.610 0.7955 -0.4625 -0.3915 Baa -0.0063 -3.380 -1.206 -1.127 0.3275 -0.0076 0.9448 13 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.7047 -0.6642 -0.2496 Bcc 0.0094 5.025 1.793 1.676 0.6294 0.7475 -0.2122 Baa -0.0053 -2.852 -1.018 -0.951 0.5679 0.6815 0.4615 14 H(1) Bbb -0.0036 -1.905 -0.680 -0.636 0.8086 -0.5666 -0.1585 Bcc 0.0089 4.757 1.698 1.587 -0.1535 -0.4632 0.8729 Baa -0.0071 -0.959 -0.342 -0.320 0.1705 -0.5026 0.8476 15 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 -0.3008 0.7926 0.5304 Bcc 0.0112 1.497 0.534 0.499 0.9383 0.3454 0.0160 Baa -0.0043 -2.306 -0.823 -0.769 0.2969 0.0118 0.9548 16 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 -0.4138 0.9027 0.1175 Bcc 0.0077 4.084 1.457 1.362 0.8606 0.4300 -0.2729 Baa -0.0056 -2.994 -1.068 -0.999 0.0404 -0.2572 0.9655 17 H(1) Bbb -0.0031 -1.647 -0.588 -0.549 0.7075 -0.6750 -0.2094 Bcc 0.0087 4.641 1.656 1.548 0.7055 0.6916 0.1547 Baa -0.0024 -1.290 -0.460 -0.430 -0.1299 -0.3349 0.9333 18 H(1) Bbb -0.0018 -0.987 -0.352 -0.329 -0.4189 0.8716 0.2545 Bcc 0.0043 2.277 0.813 0.760 0.8987 0.3579 0.2535 Baa -0.1108 8.021 2.862 2.676 0.4107 0.9059 -0.1031 19 O(17) Bbb -0.1030 7.455 2.660 2.487 -0.2865 0.2356 0.9287 Bcc 0.2139 -15.476 -5.522 -5.162 0.8656 -0.3518 0.3563 Baa -0.0110 -5.862 -2.092 -1.955 0.3680 0.9155 0.1627 20 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.4998 -0.3423 0.7956 Bcc 0.0129 6.863 2.449 2.289 0.7841 -0.2115 -0.5836 Baa -0.2786 20.157 7.193 6.724 0.6717 0.6163 0.4111 21 O(17) Bbb -0.2097 15.177 5.416 5.063 -0.2844 0.7270 -0.6250 Bcc 0.4883 -35.334 -12.608 -11.786 0.6841 -0.3029 -0.6636 Baa -0.9019 65.263 23.288 21.770 0.1792 0.8138 -0.5529 22 O(17) Bbb -0.8846 64.012 22.841 21.352 0.6804 0.3034 0.6671 Bcc 1.7866 -129.275 -46.129 -43.122 0.7106 -0.4957 -0.4993 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M038\\0,2\C,1.1351926685,0.0198073976,1.513437484\H,0.4728736429,0.83 78652586,1.792641413\H,0.6908623635,-0.9199813212,1.8392728672\H,2.085 0905186,0.1369607534,2.0331054774\C,1.3754830743,0.0149798325,0.011436 4312\C,0.09286992,-0.1423183001,-0.7907584918\H,0.2514979988,-0.001001 6426,-1.8594496161\H,-0.6910835101,0.9246806531,-0.4842635505\C,-0.876 5754856,-1.2428891758,-0.4464965904\H,-0.3658710135,-2.0518926156,0.08 17169609\H,-1.3080658485,-1.6581810826,-1.3555850661\C,-2.0323107598,- 0.7348763058,0.4390663167\H,-2.8491805146,-1.4543985903,0.469548738\H, -1.6911006564,-0.5203512655,1.4532332198\C,2.1027838139,1.2847766768,- 0.4181260109\H,2.297365085,1.275686872,-1.4931158933\H,1.504529798,2.1 684142616,-0.1944697957\H,3.0549413939,1.3649299236,0.1050240363\O,2.2 0428732,-1.1299780654,-0.2332312767\H,2.4775493093,-1.1188262699,-1.15 22634145\O,-2.5762644303,0.433064188,-0.1336452881\O,-1.6321086878,1.4 421288176,-0.0014589504\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.00 29545\S2=0.758465\S2-1=0.\S2A=0.750042\RMSD=9.109e-09\RMSF=8.392e-06\D ipole=0.5562984,-0.6007848,-0.2895943\Quadrupole=-2.6199175,-0.9923242 ,3.6122417,6.4739431,-3.1354997,0.8851961\PG=C01 [X(C6H13O3)]\\@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 12 days 16 hours 27 minutes 37.1 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 20:46:27 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" ---- M038 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.1351926685,0.0198073976,1.513437484 H,0,0.4728736429,0.8378652586,1.792641413 H,0,0.6908623635,-0.9199813212,1.8392728672 H,0,2.0850905186,0.1369607534,2.0331054774 C,0,1.3754830743,0.0149798325,0.0114364312 C,0,0.09286992,-0.1423183001,-0.7907584918 H,0,0.2514979988,-0.0010016426,-1.8594496161 H,0,-0.6910835101,0.9246806531,-0.4842635505 C,0,-0.8765754856,-1.2428891758,-0.4464965904 H,0,-0.3658710135,-2.0518926156,0.0817169609 H,0,-1.3080658485,-1.6581810826,-1.3555850661 C,0,-2.0323107598,-0.7348763058,0.4390663167 H,0,-2.8491805146,-1.4543985903,0.469548738 H,0,-1.6911006564,-0.5203512655,1.4532332198 C,0,2.1027838139,1.2847766768,-0.4181260109 H,0,2.297365085,1.275686872,-1.4931158933 H,0,1.504529798,2.1684142616,-0.1944697957 H,0,3.0549413939,1.3649299236,0.1050240363 O,0,2.20428732,-1.1299780654,-0.2332312767 H,0,2.4775493093,-1.1188262699,-1.1522634145 O,0,-2.5762644303,0.433064188,-0.1336452881 O,0,-1.6321086878,1.4421288176,-0.0014589504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5211 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.521 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5251 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4345 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5065 calculate D2E/DX2 analytically ! ! R10 R(8,22) 1.1774 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5421 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.41 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0925 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9589 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3882 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8627 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1069 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5875 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8077 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.918 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4953 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.8246 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.5375 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.2022 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 109.8591 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.3442 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.9371 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 112.403 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 119.8468 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 114.3658 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 110.5197 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 110.055 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 111.8911 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 107.8455 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 108.454 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 107.949 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.1366 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.352 calculate D2E/DX2 analytically ! ! A24 A(9,12,21) 109.1938 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.7792 calculate D2E/DX2 analytically ! ! A26 A(13,12,21) 105.622 calculate D2E/DX2 analytically ! ! A27 A(14,12,21) 109.5886 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.8034 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.8143 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.049 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.8375 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5104 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7509 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 108.5936 calculate D2E/DX2 analytically ! ! A35 A(12,21,22) 107.5206 calculate D2E/DX2 analytically ! ! A36 A(8,22,21) 100.6656 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.6187 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 63.8343 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -177.5368 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.265 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -175.282 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -56.6531 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.8778 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.4248 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.2041 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 171.7124 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,9) -49.6092 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,7) 47.8844 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,9) -173.4372 calculate D2E/DX2 analytically ! ! D14 D(19,5,6,7) -72.2294 calculate D2E/DX2 analytically ! ! D15 D(19,5,6,9) 66.449 calculate D2E/DX2 analytically ! ! D16 D(1,5,15,16) 178.7414 calculate D2E/DX2 analytically ! ! D17 D(1,5,15,17) -61.5895 calculate D2E/DX2 analytically ! ! D18 D(1,5,15,18) 58.7295 calculate D2E/DX2 analytically ! ! D19 D(6,5,15,16) -56.1069 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,17) 63.5622 calculate D2E/DX2 analytically ! ! D21 D(6,5,15,18) -176.1188 calculate D2E/DX2 analytically ! ! D22 D(19,5,15,16) 63.0347 calculate D2E/DX2 analytically ! ! D23 D(19,5,15,17) -177.2961 calculate D2E/DX2 analytically ! ! D24 D(19,5,15,18) -56.9771 calculate D2E/DX2 analytically ! ! D25 D(1,5,19,20) -172.9862 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,20) 66.11 calculate D2E/DX2 analytically ! ! D27 D(15,5,19,20) -53.9551 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -23.1537 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -142.1639 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 97.8199 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 114.7685 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -4.2418 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -124.2579 calculate D2E/DX2 analytically ! ! D34 D(6,9,12,13) 165.3497 calculate D2E/DX2 analytically ! ! D35 D(6,9,12,14) -71.9206 calculate D2E/DX2 analytically ! ! D36 D(6,9,12,21) 49.2274 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -72.487 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 50.2427 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,21) 171.3907 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 44.1086 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 166.8383 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,21) -72.0137 calculate D2E/DX2 analytically ! ! D43 D(9,12,21,22) -69.5566 calculate D2E/DX2 analytically ! ! D44 D(13,12,21,22) 170.8526 calculate D2E/DX2 analytically ! ! D45 D(14,12,21,22) 52.658 calculate D2E/DX2 analytically ! ! D46 D(12,21,22,8) 53.1878 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135193 0.019807 1.513437 2 1 0 0.472874 0.837865 1.792641 3 1 0 0.690862 -0.919981 1.839273 4 1 0 2.085091 0.136961 2.033105 5 6 0 1.375483 0.014980 0.011436 6 6 0 0.092870 -0.142318 -0.790758 7 1 0 0.251498 -0.001002 -1.859450 8 1 0 -0.691084 0.924681 -0.484264 9 6 0 -0.876575 -1.242889 -0.446497 10 1 0 -0.365871 -2.051893 0.081717 11 1 0 -1.308066 -1.658181 -1.355585 12 6 0 -2.032311 -0.734876 0.439066 13 1 0 -2.849181 -1.454399 0.469549 14 1 0 -1.691101 -0.520351 1.453233 15 6 0 2.102784 1.284777 -0.418126 16 1 0 2.297365 1.275687 -1.493116 17 1 0 1.504530 2.168414 -0.194470 18 1 0 3.054941 1.364930 0.105024 19 8 0 2.204287 -1.129978 -0.233231 20 1 0 2.477549 -1.118826 -1.152263 21 8 0 -2.576264 0.433064 -0.133645 22 8 0 -1.632109 1.442129 -0.001459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088963 0.000000 3 H 1.089404 1.771925 0.000000 4 H 1.089076 1.774354 1.760275 0.000000 5 C 1.521108 2.159754 2.164219 2.146059 0.000000 6 C 2.534175 2.789107 2.807030 3.467153 1.520972 7 H 3.486792 3.753728 3.836419 4.305006 2.182616 8 H 2.853925 2.558638 3.272824 3.829464 2.311703 9 C 3.079441 3.341301 2.790318 4.101692 2.619867 10 H 2.931716 3.461424 2.342416 3.821807 2.703556 11 H 4.125100 4.394693 3.840283 5.120475 3.445236 12 C 3.428833 3.252942 3.067656 4.500450 3.515425 13 H 4.374725 4.247481 3.833230 5.415179 4.496301 14 H 2.878077 2.577350 2.445911 3.876588 3.430640 15 C 2.503461 2.782774 3.456925 2.706719 1.525082 16 H 3.459370 3.783736 4.301933 3.711603 2.168623 17 H 2.769453 2.604474 3.786337 3.070170 2.167102 18 H 2.734670 3.129365 3.717164 2.483147 2.156781 19 O 2.348579 3.312757 2.574845 2.599158 1.434471 20 H 3.194428 4.064459 3.490140 3.446389 1.963228 21 O 4.081492 3.629282 4.049353 5.148856 3.976450 22 O 3.460616 2.831057 3.789994 4.434015 3.329043 6 7 8 9 10 6 C 0.000000 7 H 1.089603 0.000000 8 H 1.359047 1.906957 0.000000 9 C 1.506518 2.193461 2.175820 0.000000 10 H 2.148984 2.890575 3.047308 1.092847 0.000000 11 H 2.139974 2.330743 2.794824 1.088620 1.763116 12 C 2.525864 3.322278 2.324986 1.542084 2.153892 13 H 3.459131 4.141353 3.350695 2.185188 2.583455 14 H 2.891532 3.875214 2.615730 2.189631 2.445999 15 C 2.493032 2.675425 2.817754 3.907234 4.180605 16 H 2.713640 2.439202 3.173612 4.184798 4.543755 17 H 2.772693 3.008091 2.539994 4.167754 4.624464 18 H 3.442106 3.685678 3.817562 4.749918 4.834995 19 O 2.396746 2.780748 3.559187 3.090299 2.748606 20 H 2.602105 2.589392 3.829149 3.429818 3.237029 21 O 2.808405 3.341116 1.979527 2.407413 3.332751 22 O 2.471643 3.013757 1.177447 2.824573 3.717319 11 12 13 14 15 11 H 0.000000 12 C 2.144247 0.000000 13 H 2.397431 1.088998 0.000000 14 H 3.054641 1.091320 1.783600 0.000000 15 C 4.601492 4.681109 5.728263 4.599351 0.000000 16 H 4.650336 5.149931 6.147548 5.273953 1.092496 17 H 4.888938 4.619492 5.702674 4.489592 1.090296 18 H 5.505308 5.513702 6.552873 5.281749 1.089364 19 O 3.724957 4.307767 5.112405 4.288339 2.423949 20 H 3.829246 4.797769 5.578255 4.952214 2.541006 21 O 2.734003 1.409954 2.000210 2.051999 4.764434 22 O 3.398615 2.256895 3.176946 2.443550 3.761355 16 17 18 19 20 16 H 0.000000 17 H 1.764095 0.000000 18 H 1.770858 1.771739 0.000000 19 O 2.717204 3.372025 2.657554 0.000000 20 H 2.425354 3.559506 2.843097 0.958862 0.000000 21 O 5.129370 4.434864 5.712777 5.030576 5.383956 22 O 4.206365 3.225406 4.688895 4.624650 4.977161 21 22 21 O 0.000000 22 O 1.388206 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111530 0.025834 1.521972 2 1 0 0.442197 0.840623 1.793913 3 1 0 0.669269 -0.915954 1.844836 4 1 0 2.055867 0.148787 2.050362 5 6 0 1.365909 0.020464 0.022294 6 6 0 0.091742 -0.144790 -0.791675 7 1 0 0.259610 -0.003928 -1.859014 8 1 0 -0.700824 0.918309 -0.493902 9 6 0 -0.874905 -1.250188 -0.455096 10 1 0 -0.364793 -2.055754 0.078913 11 1 0 -1.295598 -1.668937 -1.367653 12 6 0 -2.041626 -0.747374 0.418953 13 1 0 -2.854832 -1.471287 0.442706 14 1 0 -1.711104 -0.529750 1.435995 15 6 0 2.090307 1.293665 -0.402065 16 1 0 2.295001 1.284310 -1.475173 17 1 0 1.485200 2.174313 -0.185154 18 1 0 3.037072 1.379635 0.129876 19 8 0 2.203167 -1.120273 -0.213134 20 1 0 2.484965 -1.108768 -1.129580 21 8 0 -2.586514 0.416887 -0.160324 22 8 0 -1.649125 1.431230 -0.020595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6949119 1.0432528 0.9335727 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.4814391825 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.4656490163 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.41D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-15-ts038-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.002954501 A.U. after 2 cycles NFock= 2 Conv=0.80D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12944031D+03 **** Warning!!: The largest beta MO coefficient is 0.13262913D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.97D+01 3.44D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D+01 3.04D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.57D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-02 1.07D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.85D-04 1.41D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.18D-06 1.22D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.34D-08 1.16D-05. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.42D-10 1.05D-06. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.36D-12 8.89D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.63D-14 1.10D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 523 with 69 vectors. Isotropic polarizability for W= 0.000000 94.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32366 -19.30899 -19.26184 -10.35807 -10.34612 Alpha occ. eigenvalues -- -10.31140 -10.30125 -10.28297 -10.27753 -1.25064 Alpha occ. eigenvalues -- -1.13897 -0.99405 -0.92627 -0.87045 -0.80218 Alpha occ. eigenvalues -- -0.77841 -0.71756 -0.67934 -0.63055 -0.59902 Alpha occ. eigenvalues -- -0.58657 -0.56630 -0.55184 -0.54080 -0.51582 Alpha occ. eigenvalues -- -0.50013 -0.48065 -0.47818 -0.47506 -0.45979 Alpha occ. eigenvalues -- -0.45572 -0.43499 -0.42872 -0.41256 -0.37524 Alpha occ. eigenvalues -- -0.35472 -0.30345 Alpha virt. eigenvalues -- 0.02588 0.03323 0.03616 0.04417 0.04950 Alpha virt. eigenvalues -- 0.05197 0.05779 0.05944 0.06925 0.07437 Alpha virt. eigenvalues -- 0.07634 0.08171 0.09068 0.09765 0.10197 Alpha virt. eigenvalues -- 0.10940 0.11209 0.11817 0.12031 0.12459 Alpha virt. eigenvalues -- 0.12673 0.13201 0.13534 0.13719 0.13960 Alpha virt. eigenvalues -- 0.14463 0.15103 0.15568 0.15856 0.15976 Alpha virt. eigenvalues -- 0.17047 0.17180 0.17726 0.18479 0.19951 Alpha virt. eigenvalues -- 0.20247 0.20359 0.20731 0.21255 0.22148 Alpha virt. eigenvalues -- 0.22285 0.22569 0.22738 0.23810 0.23997 Alpha virt. eigenvalues -- 0.24429 0.24572 0.25375 0.25695 0.26351 Alpha virt. eigenvalues -- 0.26928 0.27423 0.28129 0.28508 0.28692 Alpha virt. eigenvalues -- 0.29111 0.29539 0.29928 0.30459 0.30982 Alpha virt. eigenvalues -- 0.31202 0.31974 0.32319 0.32545 0.33259 Alpha virt. eigenvalues -- 0.34032 0.34465 0.34682 0.35589 0.36185 Alpha virt. eigenvalues -- 0.36526 0.37155 0.37455 0.37634 0.37804 Alpha virt. eigenvalues -- 0.38819 0.39293 0.39562 0.39818 0.40167 Alpha virt. eigenvalues -- 0.40434 0.41442 0.41727 0.41958 0.42767 Alpha virt. eigenvalues -- 0.43193 0.43258 0.43436 0.44585 0.44834 Alpha virt. eigenvalues -- 0.45080 0.45466 0.46519 0.46683 0.47013 Alpha virt. eigenvalues -- 0.47613 0.48453 0.48566 0.49012 0.49210 Alpha virt. eigenvalues -- 0.49684 0.50567 0.50899 0.51508 0.52113 Alpha virt. eigenvalues -- 0.52585 0.52928 0.53433 0.53745 0.54440 Alpha virt. eigenvalues -- 0.54789 0.55192 0.55778 0.56318 0.56701 Alpha virt. eigenvalues -- 0.57552 0.57802 0.58572 0.58786 0.59186 Alpha virt. eigenvalues -- 0.59806 0.60507 0.61021 0.61598 0.61884 Alpha virt. eigenvalues -- 0.61991 0.62424 0.62966 0.64023 0.64550 Alpha virt. eigenvalues -- 0.65351 0.65483 0.66205 0.67033 0.68134 Alpha virt. eigenvalues -- 0.68499 0.69407 0.70411 0.71746 0.71908 Alpha virt. eigenvalues -- 0.72447 0.72844 0.74393 0.74685 0.75750 Alpha virt. eigenvalues -- 0.75963 0.76368 0.76883 0.77480 0.78575 Alpha virt. eigenvalues -- 0.78855 0.79310 0.79834 0.80794 0.81500 Alpha virt. eigenvalues -- 0.81881 0.82958 0.83323 0.83927 0.84604 Alpha virt. eigenvalues -- 0.85075 0.85374 0.86086 0.87522 0.87786 Alpha virt. eigenvalues -- 0.88357 0.89358 0.89749 0.90008 0.90677 Alpha virt. eigenvalues -- 0.91481 0.91832 0.92460 0.93303 0.93625 Alpha virt. eigenvalues -- 0.94034 0.94924 0.95524 0.95856 0.96313 Alpha virt. eigenvalues -- 0.97240 0.97585 0.98228 0.98484 0.98507 Alpha virt. eigenvalues -- 0.99437 1.00650 1.01504 1.02433 1.02701 Alpha virt. eigenvalues -- 1.02992 1.03308 1.04178 1.04597 1.05496 Alpha virt. eigenvalues -- 1.05654 1.06877 1.07135 1.08007 1.08359 Alpha virt. eigenvalues -- 1.09865 1.10315 1.10720 1.11106 1.11690 Alpha virt. eigenvalues -- 1.12511 1.12709 1.14083 1.14483 1.15610 Alpha virt. eigenvalues -- 1.15797 1.16421 1.17251 1.17989 1.18087 Alpha virt. eigenvalues -- 1.18607 1.19223 1.19913 1.21633 1.22064 Alpha virt. eigenvalues -- 1.22143 1.23006 1.23843 1.24432 1.25600 Alpha virt. eigenvalues -- 1.26489 1.28223 1.28407 1.28810 1.29499 Alpha virt. eigenvalues -- 1.30515 1.31157 1.31726 1.32518 1.33735 Alpha virt. eigenvalues -- 1.34227 1.34676 1.34812 1.35643 1.36506 Alpha virt. eigenvalues -- 1.37074 1.38314 1.38721 1.38978 1.39279 Alpha virt. eigenvalues -- 1.40751 1.41816 1.42132 1.42759 1.43826 Alpha virt. eigenvalues -- 1.44535 1.44761 1.46643 1.46936 1.47101 Alpha virt. eigenvalues -- 1.48106 1.48919 1.49563 1.50460 1.51145 Alpha virt. eigenvalues -- 1.51581 1.52312 1.52774 1.53150 1.54362 Alpha virt. eigenvalues -- 1.54767 1.55759 1.56349 1.57005 1.57819 Alpha virt. eigenvalues -- 1.58797 1.59002 1.59539 1.61018 1.61781 Alpha virt. eigenvalues -- 1.61933 1.63137 1.64004 1.64529 1.64833 Alpha virt. eigenvalues -- 1.65373 1.65791 1.66688 1.67407 1.68224 Alpha virt. eigenvalues -- 1.68646 1.68993 1.69941 1.70608 1.70773 Alpha virt. eigenvalues -- 1.71264 1.72779 1.73141 1.73902 1.75089 Alpha virt. eigenvalues -- 1.75897 1.76765 1.77200 1.77474 1.78093 Alpha virt. eigenvalues -- 1.78740 1.79095 1.80670 1.81108 1.82276 Alpha virt. eigenvalues -- 1.82455 1.82899 1.83988 1.84396 1.85567 Alpha virt. eigenvalues -- 1.86111 1.86658 1.88688 1.89349 1.89741 Alpha virt. eigenvalues -- 1.90572 1.92328 1.92884 1.93757 1.94068 Alpha virt. eigenvalues -- 1.94487 1.95635 1.96492 1.97334 1.98040 Alpha virt. eigenvalues -- 1.99505 2.00639 2.01157 2.01976 2.02855 Alpha virt. eigenvalues -- 2.04413 2.05115 2.05318 2.06565 2.07735 Alpha virt. eigenvalues -- 2.08253 2.09409 2.10651 2.12618 2.12884 Alpha virt. eigenvalues -- 2.13492 2.14371 2.16246 2.16676 2.17283 Alpha virt. eigenvalues -- 2.18996 2.19932 2.21682 2.22306 2.23263 Alpha virt. eigenvalues -- 2.24466 2.24509 2.26532 2.27665 2.28071 Alpha virt. eigenvalues -- 2.28758 2.29649 2.31139 2.32370 2.33610 Alpha virt. eigenvalues -- 2.34780 2.36748 2.38171 2.38487 2.39598 Alpha virt. eigenvalues -- 2.41074 2.42221 2.42998 2.43365 2.43774 Alpha virt. eigenvalues -- 2.47217 2.47983 2.50441 2.50927 2.53050 Alpha virt. eigenvalues -- 2.53955 2.54717 2.56981 2.57532 2.59312 Alpha virt. eigenvalues -- 2.60968 2.61825 2.63347 2.65740 2.65966 Alpha virt. eigenvalues -- 2.70088 2.71082 2.73584 2.74600 2.75118 Alpha virt. eigenvalues -- 2.79164 2.80657 2.81362 2.84387 2.85005 Alpha virt. eigenvalues -- 2.87691 2.89003 2.89523 2.91719 2.92128 Alpha virt. eigenvalues -- 2.95789 2.96087 2.98933 2.99844 3.02095 Alpha virt. eigenvalues -- 3.05857 3.06726 3.08133 3.09003 3.11208 Alpha virt. eigenvalues -- 3.11992 3.15083 3.17103 3.18678 3.22669 Alpha virt. eigenvalues -- 3.24329 3.27013 3.27670 3.29868 3.31141 Alpha virt. eigenvalues -- 3.32148 3.33712 3.34459 3.37590 3.38013 Alpha virt. eigenvalues -- 3.39103 3.40244 3.42526 3.43121 3.43667 Alpha virt. eigenvalues -- 3.46104 3.47779 3.48224 3.50866 3.51732 Alpha virt. eigenvalues -- 3.52978 3.53345 3.54339 3.54886 3.55561 Alpha virt. eigenvalues -- 3.56321 3.57685 3.58722 3.59671 3.59849 Alpha virt. eigenvalues -- 3.61565 3.62649 3.65212 3.65578 3.66789 Alpha virt. eigenvalues -- 3.68042 3.68415 3.68647 3.70159 3.71423 Alpha virt. eigenvalues -- 3.72102 3.73483 3.74494 3.75798 3.77130 Alpha virt. eigenvalues -- 3.77848 3.78935 3.79106 3.81328 3.81496 Alpha virt. eigenvalues -- 3.82794 3.85341 3.86120 3.86316 3.87851 Alpha virt. eigenvalues -- 3.88719 3.89883 3.91250 3.91457 3.92981 Alpha virt. eigenvalues -- 3.94090 3.95029 3.96391 3.97644 3.98646 Alpha virt. eigenvalues -- 3.98984 3.99960 4.01244 4.02575 4.05087 Alpha virt. eigenvalues -- 4.06016 4.06751 4.06978 4.09185 4.10399 Alpha virt. eigenvalues -- 4.11110 4.13079 4.13736 4.14711 4.15874 Alpha virt. eigenvalues -- 4.16935 4.17641 4.19334 4.20872 4.21874 Alpha virt. eigenvalues -- 4.23252 4.24815 4.25497 4.25946 4.28426 Alpha virt. eigenvalues -- 4.29830 4.30495 4.32288 4.34176 4.34701 Alpha virt. eigenvalues -- 4.35241 4.37822 4.39027 4.40310 4.41908 Alpha virt. eigenvalues -- 4.43221 4.44721 4.45874 4.47190 4.48314 Alpha virt. eigenvalues -- 4.48663 4.50757 4.51979 4.53074 4.54574 Alpha virt. eigenvalues -- 4.55264 4.56978 4.59016 4.59674 4.61792 Alpha virt. eigenvalues -- 4.62391 4.64273 4.65964 4.67920 4.68373 Alpha virt. eigenvalues -- 4.70387 4.70570 4.72754 4.74587 4.75137 Alpha virt. eigenvalues -- 4.76166 4.77220 4.78769 4.79085 4.81733 Alpha virt. eigenvalues -- 4.82167 4.84669 4.86388 4.87194 4.90040 Alpha virt. eigenvalues -- 4.91571 4.93513 4.94403 4.96062 4.96332 Alpha virt. eigenvalues -- 4.98625 5.00613 5.00827 5.01014 5.03781 Alpha virt. eigenvalues -- 5.05021 5.05948 5.07852 5.08898 5.09373 Alpha virt. eigenvalues -- 5.13008 5.13068 5.13894 5.15031 5.16194 Alpha virt. eigenvalues -- 5.18014 5.18127 5.20646 5.21970 5.23312 Alpha virt. eigenvalues -- 5.23996 5.26202 5.28752 5.29581 5.31490 Alpha virt. eigenvalues -- 5.33048 5.33889 5.36174 5.37281 5.38306 Alpha virt. eigenvalues -- 5.39834 5.41163 5.42636 5.43227 5.45141 Alpha virt. eigenvalues -- 5.47871 5.48500 5.48887 5.53411 5.55350 Alpha virt. eigenvalues -- 5.56420 5.58543 5.59928 5.61591 5.62550 Alpha virt. eigenvalues -- 5.64581 5.70575 5.70830 5.74688 5.80202 Alpha virt. eigenvalues -- 5.81672 5.83677 5.89516 5.90151 5.91405 Alpha virt. eigenvalues -- 5.93428 5.96228 5.97711 5.98963 6.02026 Alpha virt. eigenvalues -- 6.04109 6.06649 6.09094 6.09930 6.15960 Alpha virt. eigenvalues -- 6.17200 6.18309 6.27686 6.34787 6.38424 Alpha virt. eigenvalues -- 6.44790 6.46986 6.54089 6.57463 6.58018 Alpha virt. eigenvalues -- 6.58464 6.60411 6.64567 6.67070 6.68003 Alpha virt. eigenvalues -- 6.68997 6.70036 6.73147 6.75070 6.77213 Alpha virt. eigenvalues -- 6.80719 6.83072 6.89964 6.98954 7.02504 Alpha virt. eigenvalues -- 7.03546 7.04795 7.05966 7.09432 7.11675 Alpha virt. eigenvalues -- 7.17692 7.18014 7.23411 7.26980 7.32631 Alpha virt. eigenvalues -- 7.36920 7.39696 7.51361 7.53302 7.59844 Alpha virt. eigenvalues -- 7.67136 7.80499 7.94839 7.98958 8.09632 Alpha virt. eigenvalues -- 8.33872 8.45740 14.32995 14.80163 16.67420 Alpha virt. eigenvalues -- 17.47282 17.73765 17.93770 18.41816 18.88573 Alpha virt. eigenvalues -- 19.61908 Beta occ. eigenvalues -- -19.32141 -19.29862 -19.26063 -10.35835 -10.34558 Beta occ. eigenvalues -- -10.30410 -10.30135 -10.28294 -10.27749 -1.23765 Beta occ. eigenvalues -- -1.13586 -0.97550 -0.91693 -0.86713 -0.80132 Beta occ. eigenvalues -- -0.76713 -0.71102 -0.67192 -0.61749 -0.59399 Beta occ. eigenvalues -- -0.58086 -0.56182 -0.54343 -0.53606 -0.51235 Beta occ. eigenvalues -- -0.48746 -0.47620 -0.47058 -0.46593 -0.45724 Beta occ. eigenvalues -- -0.44435 -0.43003 -0.41496 -0.40305 -0.36851 Beta occ. eigenvalues -- -0.33631 Beta virt. eigenvalues -- -0.04551 0.02662 0.03447 0.03675 0.04500 Beta virt. eigenvalues -- 0.05005 0.05259 0.05922 0.06051 0.06984 Beta virt. eigenvalues -- 0.07481 0.07712 0.08318 0.09136 0.09856 Beta virt. eigenvalues -- 0.10381 0.11034 0.11265 0.11914 0.12115 Beta virt. eigenvalues -- 0.12556 0.12823 0.13376 0.13679 0.13765 Beta virt. eigenvalues -- 0.14039 0.14552 0.15303 0.15740 0.15975 Beta virt. eigenvalues -- 0.16056 0.17162 0.17267 0.17844 0.18597 Beta virt. eigenvalues -- 0.20099 0.20295 0.20564 0.20820 0.21394 Beta virt. eigenvalues -- 0.22351 0.22470 0.22686 0.22867 0.23976 Beta virt. eigenvalues -- 0.24315 0.24560 0.24817 0.25467 0.25897 Beta virt. eigenvalues -- 0.26560 0.27026 0.27502 0.28270 0.28623 Beta virt. eigenvalues -- 0.28800 0.29318 0.29653 0.30042 0.30616 Beta virt. eigenvalues -- 0.31113 0.31306 0.32130 0.32450 0.32594 Beta virt. eigenvalues -- 0.33335 0.34261 0.34633 0.34805 0.35735 Beta virt. eigenvalues -- 0.36264 0.36828 0.37216 0.37533 0.37867 Beta virt. eigenvalues -- 0.38132 0.38900 0.39438 0.39632 0.39885 Beta virt. eigenvalues -- 0.40282 0.40544 0.41482 0.41856 0.42064 Beta virt. eigenvalues -- 0.42987 0.43265 0.43438 0.43659 0.44671 Beta virt. eigenvalues -- 0.45139 0.45324 0.45748 0.46612 0.46817 Beta virt. eigenvalues -- 0.47109 0.47678 0.48524 0.48633 0.49050 Beta virt. eigenvalues -- 0.49438 0.49797 0.50642 0.51186 0.51625 Beta virt. eigenvalues -- 0.52191 0.52697 0.53017 0.53495 0.53790 Beta virt. eigenvalues -- 0.54571 0.54863 0.55294 0.55873 0.56606 Beta virt. eigenvalues -- 0.56817 0.57693 0.57914 0.58732 0.58991 Beta virt. eigenvalues -- 0.59244 0.59874 0.60654 0.61152 0.61694 Beta virt. eigenvalues -- 0.62023 0.62042 0.62509 0.63045 0.64245 Beta virt. eigenvalues -- 0.64696 0.65391 0.65729 0.66311 0.67140 Beta virt. eigenvalues -- 0.68268 0.68639 0.69509 0.70521 0.71797 Beta virt. eigenvalues -- 0.71958 0.72540 0.72918 0.74449 0.74797 Beta virt. eigenvalues -- 0.75841 0.76044 0.76466 0.76971 0.77641 Beta virt. eigenvalues -- 0.78681 0.78966 0.79378 0.79926 0.80844 Beta virt. eigenvalues -- 0.81662 0.81956 0.82992 0.83499 0.84013 Beta virt. eigenvalues -- 0.84640 0.85175 0.85428 0.86149 0.87624 Beta virt. eigenvalues -- 0.87828 0.88426 0.89422 0.89818 0.90114 Beta virt. eigenvalues -- 0.90743 0.91564 0.91894 0.92526 0.93386 Beta virt. eigenvalues -- 0.93822 0.94122 0.94987 0.95650 0.95910 Beta virt. eigenvalues -- 0.96428 0.97299 0.97674 0.98262 0.98561 Beta virt. eigenvalues -- 0.98679 0.99543 1.00840 1.01634 1.02481 Beta virt. eigenvalues -- 1.02884 1.03101 1.03529 1.04277 1.04708 Beta virt. eigenvalues -- 1.05621 1.05822 1.06982 1.07373 1.08115 Beta virt. eigenvalues -- 1.08465 1.09945 1.10435 1.10790 1.11176 Beta virt. eigenvalues -- 1.11743 1.12544 1.12775 1.14118 1.14532 Beta virt. eigenvalues -- 1.15673 1.15862 1.16489 1.17375 1.18027 Beta virt. eigenvalues -- 1.18202 1.18708 1.19366 1.19988 1.21724 Beta virt. eigenvalues -- 1.22178 1.22215 1.23104 1.23911 1.24495 Beta virt. eigenvalues -- 1.25693 1.26523 1.28299 1.28522 1.28808 Beta virt. eigenvalues -- 1.29571 1.30615 1.31214 1.31832 1.32589 Beta virt. eigenvalues -- 1.33833 1.34263 1.34728 1.34927 1.35707 Beta virt. eigenvalues -- 1.36607 1.37134 1.38407 1.38762 1.39088 Beta virt. eigenvalues -- 1.39358 1.40874 1.41912 1.42229 1.42853 Beta virt. eigenvalues -- 1.43902 1.44657 1.44792 1.46709 1.47047 Beta virt. eigenvalues -- 1.47181 1.48160 1.49020 1.49651 1.50527 Beta virt. eigenvalues -- 1.51237 1.51630 1.52501 1.52899 1.53231 Beta virt. eigenvalues -- 1.54485 1.54930 1.55862 1.56481 1.57127 Beta virt. eigenvalues -- 1.57888 1.58868 1.59113 1.59642 1.61051 Beta virt. eigenvalues -- 1.61840 1.62086 1.63258 1.64129 1.64714 Beta virt. eigenvalues -- 1.65021 1.65447 1.65933 1.66881 1.67624 Beta virt. eigenvalues -- 1.68327 1.68722 1.69128 1.69992 1.70696 Beta virt. eigenvalues -- 1.70970 1.71366 1.72902 1.73211 1.74010 Beta virt. eigenvalues -- 1.75338 1.76195 1.76900 1.77413 1.77643 Beta virt. eigenvalues -- 1.78272 1.78876 1.79214 1.80863 1.81257 Beta virt. eigenvalues -- 1.82457 1.82762 1.83048 1.84084 1.84509 Beta virt. eigenvalues -- 1.85730 1.86293 1.86800 1.88927 1.89490 Beta virt. eigenvalues -- 1.89843 1.90720 1.92401 1.93044 1.93844 Beta virt. eigenvalues -- 1.94283 1.94601 1.95818 1.96693 1.97444 Beta virt. eigenvalues -- 1.98268 1.99607 2.00824 2.01344 2.02139 Beta virt. eigenvalues -- 2.02943 2.04574 2.05247 2.05438 2.06769 Beta virt. eigenvalues -- 2.07796 2.08370 2.09573 2.10917 2.12817 Beta virt. eigenvalues -- 2.13056 2.13669 2.14477 2.16451 2.16957 Beta virt. eigenvalues -- 2.17587 2.19107 2.20126 2.21833 2.22487 Beta virt. eigenvalues -- 2.23422 2.24585 2.24917 2.26738 2.27853 Beta virt. eigenvalues -- 2.28289 2.28968 2.29781 2.31307 2.32684 Beta virt. eigenvalues -- 2.33844 2.34988 2.37051 2.38394 2.38676 Beta virt. eigenvalues -- 2.39796 2.41320 2.42344 2.43262 2.43538 Beta virt. eigenvalues -- 2.44036 2.47511 2.48211 2.50706 2.51390 Beta virt. eigenvalues -- 2.53289 2.54270 2.55035 2.57315 2.57885 Beta virt. eigenvalues -- 2.59649 2.61245 2.62002 2.63585 2.66059 Beta virt. eigenvalues -- 2.66136 2.70340 2.71346 2.73834 2.74894 Beta virt. eigenvalues -- 2.75338 2.79384 2.80952 2.81631 2.84732 Beta virt. eigenvalues -- 2.85228 2.87946 2.89313 2.89629 2.91938 Beta virt. eigenvalues -- 2.92432 2.96064 2.96354 2.99199 3.00309 Beta virt. eigenvalues -- 3.02460 3.06011 3.06983 3.08466 3.09405 Beta virt. eigenvalues -- 3.11598 3.12378 3.15366 3.17400 3.18906 Beta virt. eigenvalues -- 3.22853 3.24832 3.27267 3.28018 3.30360 Beta virt. eigenvalues -- 3.31380 3.32461 3.33883 3.34696 3.37784 Beta virt. eigenvalues -- 3.38202 3.39291 3.40591 3.42708 3.43276 Beta virt. eigenvalues -- 3.43872 3.46507 3.48048 3.48348 3.50993 Beta virt. eigenvalues -- 3.52065 3.53117 3.53571 3.54659 3.54992 Beta virt. eigenvalues -- 3.56043 3.56558 3.57853 3.58948 3.59867 Beta virt. eigenvalues -- 3.60011 3.61781 3.62747 3.65665 3.65784 Beta virt. eigenvalues -- 3.67041 3.68356 3.68750 3.68818 3.70430 Beta virt. eigenvalues -- 3.71674 3.72429 3.73633 3.74721 3.76231 Beta virt. eigenvalues -- 3.77420 3.78057 3.79163 3.79193 3.81536 Beta virt. eigenvalues -- 3.81760 3.82948 3.85611 3.86317 3.86608 Beta virt. eigenvalues -- 3.88076 3.89064 3.90179 3.91539 3.91726 Beta virt. eigenvalues -- 3.93222 3.94270 3.95463 3.96467 3.97982 Beta virt. eigenvalues -- 3.99137 3.99162 4.00178 4.01413 4.02865 Beta virt. eigenvalues -- 4.05552 4.06406 4.06978 4.07243 4.09380 Beta virt. eigenvalues -- 4.10668 4.11266 4.13656 4.13942 4.14901 Beta virt. eigenvalues -- 4.16043 4.17096 4.17880 4.19544 4.21180 Beta virt. eigenvalues -- 4.22292 4.23612 4.24906 4.25684 4.26289 Beta virt. eigenvalues -- 4.28610 4.30190 4.30995 4.32463 4.34328 Beta virt. eigenvalues -- 4.34871 4.35764 4.37981 4.39323 4.40499 Beta virt. eigenvalues -- 4.42120 4.43429 4.44999 4.46101 4.47489 Beta virt. eigenvalues -- 4.48433 4.48800 4.50896 4.52125 4.53257 Beta virt. eigenvalues -- 4.54629 4.55364 4.57171 4.59217 4.59878 Beta virt. eigenvalues -- 4.61944 4.62515 4.64501 4.66191 4.68183 Beta virt. eigenvalues -- 4.68468 4.70684 4.70699 4.72852 4.74997 Beta virt. eigenvalues -- 4.75208 4.76316 4.77550 4.79000 4.79393 Beta virt. eigenvalues -- 4.81901 4.82457 4.84809 4.86529 4.87574 Beta virt. eigenvalues -- 4.90172 4.91859 4.93797 4.94584 4.96360 Beta virt. eigenvalues -- 4.96594 4.98712 5.00845 5.00994 5.01339 Beta virt. eigenvalues -- 5.03919 5.05150 5.06241 5.07944 5.09034 Beta virt. eigenvalues -- 5.09572 5.13119 5.13213 5.14051 5.15198 Beta virt. eigenvalues -- 5.16337 5.18183 5.18369 5.20688 5.22149 Beta virt. eigenvalues -- 5.23683 5.24282 5.26373 5.28923 5.29629 Beta virt. eigenvalues -- 5.31738 5.33259 5.33995 5.36333 5.37383 Beta virt. eigenvalues -- 5.38502 5.40049 5.41302 5.42787 5.43389 Beta virt. eigenvalues -- 5.45418 5.48126 5.48628 5.49026 5.53607 Beta virt. eigenvalues -- 5.55483 5.56748 5.58639 5.60266 5.61865 Beta virt. eigenvalues -- 5.62921 5.64880 5.70838 5.71231 5.74939 Beta virt. eigenvalues -- 5.80382 5.82659 5.84370 5.89597 5.90629 Beta virt. eigenvalues -- 5.91457 5.93698 5.96410 5.97858 5.99209 Beta virt. eigenvalues -- 6.02131 6.04330 6.06763 6.09457 6.09984 Beta virt. eigenvalues -- 6.16168 6.17396 6.18668 6.28404 6.35163 Beta virt. eigenvalues -- 6.39601 6.45729 6.47139 6.54576 6.57771 Beta virt. eigenvalues -- 6.58378 6.58898 6.60708 6.65242 6.67433 Beta virt. eigenvalues -- 6.68301 6.69349 6.70411 6.74040 6.75741 Beta virt. eigenvalues -- 6.77597 6.81309 6.83269 6.91930 6.99516 Beta virt. eigenvalues -- 7.03140 7.04449 7.05418 7.06199 7.10520 Beta virt. eigenvalues -- 7.13512 7.18171 7.18827 7.23797 7.29170 Beta virt. eigenvalues -- 7.33951 7.37476 7.40762 7.53028 7.54035 Beta virt. eigenvalues -- 7.61620 7.67416 7.81860 7.95460 8.00416 Beta virt. eigenvalues -- 8.11523 8.34092 8.46263 14.34280 14.80550 Beta virt. eigenvalues -- 16.67639 17.47374 17.73901 17.93991 18.42013 Beta virt. eigenvalues -- 18.88665 19.62359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.738539 0.359588 0.363317 0.567857 -0.702250 -0.062916 2 H 0.359588 0.397280 0.002354 -0.016070 -0.002622 -0.006513 3 H 0.363317 0.002354 0.450566 -0.046130 -0.015769 -0.073891 4 H 0.567857 -0.016070 -0.046130 0.522355 -0.166703 0.006412 5 C -0.702250 -0.002622 -0.015769 -0.166703 6.047183 0.015669 6 C -0.062916 -0.006513 -0.073891 0.006412 0.015669 7.204508 7 H 0.066268 0.014103 0.007215 0.003577 -0.206506 0.301601 8 H 0.001151 -0.023339 -0.017389 0.004265 0.068575 -0.136542 9 C -0.045927 0.000194 -0.003487 0.004104 0.055357 -0.385129 10 H 0.007395 -0.001504 0.002005 0.001922 -0.039038 0.091984 11 H -0.005985 -0.001764 -0.001253 -0.000406 -0.017939 -0.214657 12 C -0.006553 0.016863 -0.004394 -0.000581 -0.058910 0.152262 13 H 0.001391 0.001576 0.002013 0.000138 -0.002599 0.032660 14 H 0.027852 -0.021726 0.003722 0.001936 -0.014986 -0.063112 15 C -0.080480 -0.049837 0.033603 -0.025138 -0.466728 0.034453 16 H 0.005752 -0.002579 0.001408 -0.000837 -0.060834 -0.028476 17 H -0.019656 -0.005681 0.004535 -0.001363 -0.012402 -0.017896 18 H -0.036597 -0.001898 -0.001724 -0.010831 -0.036332 0.007265 19 O 0.047829 -0.003526 0.028791 0.008026 -0.650714 0.056692 20 H -0.029092 0.001119 -0.006056 -0.000226 0.033082 -0.024542 21 O 0.003090 -0.006270 0.001010 -0.000305 0.002817 0.060611 22 O -0.001618 0.012744 0.000698 0.002474 0.016863 -0.220455 7 8 9 10 11 12 1 C 0.066268 0.001151 -0.045927 0.007395 -0.005985 -0.006553 2 H 0.014103 -0.023339 0.000194 -0.001504 -0.001764 0.016863 3 H 0.007215 -0.017389 -0.003487 0.002005 -0.001253 -0.004394 4 H 0.003577 0.004265 0.004104 0.001922 -0.000406 -0.000581 5 C -0.206506 0.068575 0.055357 -0.039038 -0.017939 -0.058910 6 C 0.301601 -0.136542 -0.385129 0.091984 -0.214657 0.152262 7 H 1.318027 -0.428072 -0.265084 0.003328 -0.104240 0.024894 8 H -0.428072 0.965219 0.063509 -0.002742 0.056756 -0.061851 9 C -0.265084 0.063509 6.228821 0.361031 0.517655 -0.090618 10 H 0.003328 -0.002742 0.361031 0.411312 -0.079929 0.013792 11 H -0.104240 0.056756 0.517655 -0.079929 0.799248 -0.100250 12 C 0.024894 -0.061851 -0.090618 0.013792 -0.100250 5.670311 13 H 0.012524 -0.013315 -0.131828 0.010525 -0.071931 0.459273 14 H -0.010000 0.035551 0.061754 -0.019413 0.051394 0.217465 15 C -0.075164 -0.039178 -0.042101 -0.009757 0.006279 0.010506 16 H -0.043184 0.019086 0.007024 -0.000217 0.000595 0.000773 17 H 0.014242 -0.056222 0.005407 -0.000737 0.000775 0.002393 18 H 0.000243 -0.000657 -0.005351 -0.001301 0.000251 0.000389 19 O 0.006405 0.002814 0.035090 0.017722 0.005894 0.000931 20 H -0.003280 -0.002291 0.017805 -0.005055 0.005103 0.004358 21 O 0.023355 -0.004838 0.060225 0.003542 -0.045679 -0.115873 22 O -0.076915 -0.031902 0.026154 0.000978 0.015328 -0.002953 13 14 15 16 17 18 1 C 0.001391 0.027852 -0.080480 0.005752 -0.019656 -0.036597 2 H 0.001576 -0.021726 -0.049837 -0.002579 -0.005681 -0.001898 3 H 0.002013 0.003722 0.033603 0.001408 0.004535 -0.001724 4 H 0.000138 0.001936 -0.025138 -0.000837 -0.001363 -0.010831 5 C -0.002599 -0.014986 -0.466728 -0.060834 -0.012402 -0.036332 6 C 0.032660 -0.063112 0.034453 -0.028476 -0.017896 0.007265 7 H 0.012524 -0.010000 -0.075164 -0.043184 0.014242 0.000243 8 H -0.013315 0.035551 -0.039178 0.019086 -0.056222 -0.000657 9 C -0.131828 0.061754 -0.042101 0.007024 0.005407 -0.005351 10 H 0.010525 -0.019413 -0.009757 -0.000217 -0.000737 -0.001301 11 H -0.071931 0.051394 0.006279 0.000595 0.000775 0.000251 12 C 0.459273 0.217465 0.010506 0.000773 0.002393 0.000389 13 H 0.569391 -0.125739 0.001570 0.000360 0.000110 0.000014 14 H -0.125739 0.531757 0.007979 0.000078 -0.000031 0.000073 15 C 0.001570 0.007979 6.866053 0.453345 0.413019 0.464045 16 H 0.000360 0.000078 0.453345 0.390513 0.001953 -0.007900 17 H 0.000110 -0.000031 0.413019 0.001953 0.377057 -0.006717 18 H 0.000014 0.000073 0.464045 -0.007900 -0.006717 0.400427 19 O 0.001161 -0.001533 0.027751 0.008331 -0.002705 -0.004780 20 H -0.000060 0.001130 0.005329 0.001312 -0.003538 0.011887 21 O 0.005266 0.013131 -0.005054 0.000053 -0.000796 -0.000173 22 O -0.004948 0.002819 0.000655 0.001781 0.007731 0.000520 19 20 21 22 1 C 0.047829 -0.029092 0.003090 -0.001618 2 H -0.003526 0.001119 -0.006270 0.012744 3 H 0.028791 -0.006056 0.001010 0.000698 4 H 0.008026 -0.000226 -0.000305 0.002474 5 C -0.650714 0.033082 0.002817 0.016863 6 C 0.056692 -0.024542 0.060611 -0.220455 7 H 0.006405 -0.003280 0.023355 -0.076915 8 H 0.002814 -0.002291 -0.004838 -0.031902 9 C 0.035090 0.017805 0.060225 0.026154 10 H 0.017722 -0.005055 0.003542 0.000978 11 H 0.005894 0.005103 -0.045679 0.015328 12 C 0.000931 0.004358 -0.115873 -0.002953 13 H 0.001161 -0.000060 0.005266 -0.004948 14 H -0.001533 0.001130 0.013131 0.002819 15 C 0.027751 0.005329 -0.005054 0.000655 16 H 0.008331 0.001312 0.000053 0.001781 17 H -0.002705 -0.003538 -0.000796 0.007731 18 H -0.004780 0.011887 -0.000173 0.000520 19 O 9.204790 0.112274 -0.000573 -0.000582 20 H 0.112274 0.741117 -0.000132 -0.000560 21 O -0.000573 -0.000132 8.716088 -0.291683 22 O -0.000582 -0.000560 -0.291683 9.035686 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012604 0.002084 -0.000979 -0.000524 -0.000798 0.011557 2 H 0.002084 0.013255 -0.000879 -0.005895 -0.001871 0.020675 3 H -0.000979 -0.000879 -0.001984 0.000259 0.001840 0.003225 4 H -0.000524 -0.005895 0.000259 0.005471 -0.003500 -0.002419 5 C -0.000798 -0.001871 0.001840 -0.003500 -0.002833 -0.011342 6 C 0.011557 0.020675 0.003225 -0.002419 -0.011342 1.001643 7 H 0.002988 0.003418 0.000262 -0.001429 -0.001248 0.106702 8 H -0.009332 -0.012112 -0.000313 0.004422 0.001197 -0.209855 9 C 0.000218 -0.001740 0.000889 -0.001016 0.018802 -0.155230 10 H 0.000206 -0.000713 -0.000093 0.000446 0.002241 -0.005639 11 H 0.000290 0.000109 0.000101 -0.000083 -0.001370 -0.013420 12 C 0.002834 0.003333 -0.000976 -0.000129 -0.002938 0.065845 13 H -0.000163 -0.000118 -0.000077 0.000016 0.000573 0.001947 14 H -0.002168 -0.002124 0.000157 0.000338 0.000539 -0.017601 15 C -0.004730 -0.004125 -0.000919 0.001287 -0.001356 -0.001734 16 H 0.000397 -0.000698 -0.000143 0.000690 -0.002326 -0.003170 17 H 0.001120 0.000761 -0.000019 -0.000704 0.000381 0.002425 18 H -0.001572 0.000396 0.000088 -0.001005 0.002417 0.001189 19 O -0.002453 -0.002093 -0.000319 0.003592 -0.010439 -0.008798 20 H 0.000978 0.000722 0.000366 -0.000697 -0.003737 -0.009648 21 O 0.000912 0.001423 -0.000111 -0.000124 0.001360 0.037558 22 O -0.005045 -0.008860 0.000020 0.000768 -0.000693 -0.163531 7 8 9 10 11 12 1 C 0.002988 -0.009332 0.000218 0.000206 0.000290 0.002834 2 H 0.003418 -0.012112 -0.001740 -0.000713 0.000109 0.003333 3 H 0.000262 -0.000313 0.000889 -0.000093 0.000101 -0.000976 4 H -0.001429 0.004422 -0.001016 0.000446 -0.000083 -0.000129 5 C -0.001248 0.001197 0.018802 0.002241 -0.001370 -0.002938 6 C 0.106702 -0.209855 -0.155230 -0.005639 -0.013420 0.065845 7 H -0.029554 -0.027113 -0.006287 0.001652 0.001178 0.002608 8 H -0.027113 -0.032444 0.052407 0.000240 0.000024 -0.025289 9 C -0.006287 0.052407 0.035085 0.007465 0.015308 -0.031831 10 H 0.001652 0.000240 0.007465 0.012850 -0.000255 -0.000916 11 H 0.001178 0.000024 0.015308 -0.000255 0.000233 -0.004720 12 C 0.002608 -0.025289 -0.031831 -0.000916 -0.004720 0.070424 13 H -0.000795 -0.000222 -0.002016 0.000681 -0.000652 0.003878 14 H -0.002584 0.010531 0.011222 -0.000641 -0.000024 -0.008374 15 C -0.008366 0.013361 0.000020 0.000242 -0.000039 -0.001095 16 H -0.003959 0.004955 0.000295 0.000098 0.000009 -0.000287 17 H 0.000744 -0.000245 -0.000294 -0.000079 0.000055 0.000611 18 H 0.000603 -0.001255 0.000047 -0.000009 -0.000004 -0.000100 19 O 0.000634 0.001191 -0.000269 -0.000182 0.000129 0.000382 20 H 0.004497 -0.003319 0.001998 -0.000215 0.000142 -0.000033 21 O 0.009758 -0.018568 -0.010543 0.000408 -0.001370 -0.014586 22 O -0.030488 0.054284 0.033355 0.001128 0.002819 -0.013408 13 14 15 16 17 18 1 C -0.000163 -0.002168 -0.004730 0.000397 0.001120 -0.001572 2 H -0.000118 -0.002124 -0.004125 -0.000698 0.000761 0.000396 3 H -0.000077 0.000157 -0.000919 -0.000143 -0.000019 0.000088 4 H 0.000016 0.000338 0.001287 0.000690 -0.000704 -0.001005 5 C 0.000573 0.000539 -0.001356 -0.002326 0.000381 0.002417 6 C 0.001947 -0.017601 -0.001734 -0.003170 0.002425 0.001189 7 H -0.000795 -0.002584 -0.008366 -0.003959 0.000744 0.000603 8 H -0.000222 0.010531 0.013361 0.004955 -0.000245 -0.001255 9 C -0.002016 0.011222 0.000020 0.000295 -0.000294 0.000047 10 H 0.000681 -0.000641 0.000242 0.000098 -0.000079 -0.000009 11 H -0.000652 -0.000024 -0.000039 0.000009 0.000055 -0.000004 12 C 0.003878 -0.008374 -0.001095 -0.000287 0.000611 -0.000100 13 H -0.003538 -0.000165 -0.000036 -0.000021 0.000001 0.000001 14 H -0.000165 0.001505 0.000586 0.000116 -0.000169 0.000013 15 C -0.000036 0.000586 0.007638 0.000698 -0.000277 -0.000843 16 H -0.000021 0.000116 0.000698 0.002980 -0.000265 -0.002304 17 H 0.000001 -0.000169 -0.000277 -0.000265 0.000813 -0.000174 18 H 0.000001 0.000013 -0.000843 -0.002304 -0.000174 0.005300 19 O -0.000053 0.000204 0.001839 0.001931 -0.000396 -0.001964 20 H -0.000009 -0.000062 -0.000846 -0.000892 0.000567 0.000470 21 O -0.000608 -0.001674 -0.000879 -0.000311 0.000348 0.000004 22 O -0.000407 0.006404 0.004022 0.001431 -0.001807 0.000006 19 20 21 22 1 C -0.002453 0.000978 0.000912 -0.005045 2 H -0.002093 0.000722 0.001423 -0.008860 3 H -0.000319 0.000366 -0.000111 0.000020 4 H 0.003592 -0.000697 -0.000124 0.000768 5 C -0.010439 -0.003737 0.001360 -0.000693 6 C -0.008798 -0.009648 0.037558 -0.163531 7 H 0.000634 0.004497 0.009758 -0.030488 8 H 0.001191 -0.003319 -0.018568 0.054284 9 C -0.000269 0.001998 -0.010543 0.033355 10 H -0.000182 -0.000215 0.000408 0.001128 11 H 0.000129 0.000142 -0.001370 0.002819 12 C 0.000382 -0.000033 -0.014586 -0.013408 13 H -0.000053 -0.000009 -0.000608 -0.000407 14 H 0.000204 -0.000062 -0.001674 0.006404 15 C 0.001839 -0.000846 -0.000879 0.004022 16 H 0.001931 -0.000892 -0.000311 0.001431 17 H -0.000396 0.000567 0.000348 -0.001807 18 H -0.001964 0.000470 0.000004 0.000006 19 O 0.063331 0.001216 -0.000038 0.000028 20 H 0.001216 -0.000219 0.000141 -0.000369 21 O -0.000038 0.000141 0.116412 -0.042699 22 O 0.000028 -0.000369 -0.042699 0.540008 Mulliken charges and spin densities: 1 2 1 C -1.198957 0.008423 2 H 0.337505 0.004946 3 H 0.268854 0.000396 4 H 0.145523 -0.000235 5 C 2.214784 -0.015103 6 C -0.729987 0.650379 7 H 0.416662 0.023221 8 H 0.601410 -0.197454 9 C -0.474606 -0.032115 10 H 0.234158 0.018917 11 H 0.184753 -0.001539 12 C -0.132230 0.045232 13 H 0.252447 -0.001781 14 H 0.299900 -0.003971 15 C -1.531150 0.004448 16 H 0.251663 -0.000777 17 H 0.300523 0.003398 18 H 0.229145 0.001304 19 O -0.900089 0.047473 20 H 0.140316 -0.008947 21 O -0.417810 0.076814 22 O -0.492813 0.376969 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.447075 0.013531 5 C 2.214784 -0.015103 6 C -0.313325 0.673600 9 C -0.055695 -0.014736 12 C 0.420117 0.039480 15 C -0.749819 0.008373 19 O -0.759773 0.038526 21 O -0.417810 0.076814 22 O 0.108597 0.179515 APT charges: 1 1 C -0.022244 2 H 0.021453 3 H -0.004153 4 H 0.002019 5 C 0.509285 6 C 0.229927 7 H -0.049352 8 H -0.175968 9 C -0.089540 10 H 0.037797 11 H -0.020780 12 C 0.401802 13 H 0.000518 14 H -0.019188 15 C -0.013660 16 H -0.018154 17 H 0.008960 18 H -0.008826 19 O -0.693304 20 H 0.251329 21 O -0.419738 22 O 0.071819 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002926 5 C 0.509285 6 C 0.180575 9 C -0.072524 12 C 0.383131 15 C -0.031680 19 O -0.441975 21 O -0.419738 22 O -0.104148 Electronic spatial extent (au): = 1362.2203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4291 Y= -1.5202 Z= -0.7208 Tot= 2.2075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0545 YY= -58.7534 ZZ= -52.7406 XY= 8.6787 XZ= -4.3131 YZ= 1.2566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5383 YY= -1.2373 ZZ= 4.7756 XY= 8.6787 XZ= -4.3131 YZ= 1.2566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9859 YYY= -1.4386 ZZZ= -6.0892 XYY= -4.0442 XXY= -8.1687 XXZ= -3.9805 XZZ= 3.8274 YZZ= -3.0425 YYZ= -1.1681 XYZ= 3.8841 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.9807 YYYY= -391.5827 ZZZZ= -257.8318 XXXY= 23.8215 XXXZ= -31.3835 YYYX= -4.0988 YYYZ= 3.6152 ZZZX= -10.0912 ZZZY= 5.0756 XXYY= -251.7877 XXZZ= -207.4835 YYZZ= -106.2642 XXYZ= 13.7290 YYXZ= -5.5974 ZZXY= -10.5815 N-N= 5.104656490163D+02 E-N=-2.101144464581D+03 KE= 4.592868743567D+02 Exact polarizability: 112.931 -0.979 89.084 -5.796 0.760 82.113 Approx polarizability: 109.353 -4.090 101.624 -5.167 1.472 91.509 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00177 1.98774 0.70927 0.66304 2 H(1) 0.00002 0.07583 0.02706 0.02529 3 H(1) -0.00011 -0.50358 -0.17969 -0.16798 4 H(1) -0.00001 -0.02381 -0.00850 -0.00794 5 C(13) -0.00225 -2.52855 -0.90225 -0.84343 6 C(13) 0.06466 72.69350 25.93885 24.24794 7 H(1) -0.00384 -17.15727 -6.12214 -5.72305 8 H(1) -0.02393 -106.96630 -38.16824 -35.68012 9 C(13) -0.00233 -2.61813 -0.93421 -0.87331 10 H(1) 0.01329 59.41167 21.19956 19.81760 11 H(1) 0.00091 4.07423 1.45378 1.35902 12 C(13) 0.00467 5.25147 1.87385 1.75170 13 H(1) -0.00042 -1.89281 -0.67540 -0.63137 14 H(1) 0.00071 3.16043 1.12772 1.05420 15 C(13) 0.00050 0.56070 0.20007 0.18703 16 H(1) -0.00007 -0.29191 -0.10416 -0.09737 17 H(1) 0.00037 1.64368 0.58651 0.54827 18 H(1) 0.00000 0.01786 0.00637 0.00596 19 O(17) 0.00967 -5.86479 -2.09270 -1.95628 20 H(1) -0.00067 -2.98377 -1.06468 -0.99528 21 O(17) 0.02118 -12.83672 -4.58046 -4.28187 22 O(17) 0.03265 -19.79041 -7.06171 -6.60137 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000455 -0.005557 0.006012 2 Atom -0.001572 -0.004386 0.005959 3 Atom -0.002138 -0.002240 0.004378 4 Atom 0.000744 -0.002156 0.001411 5 Atom 0.005444 -0.007321 0.001877 6 Atom -0.033753 0.323516 -0.289763 7 Atom -0.028494 -0.013967 0.042461 8 Atom 0.068018 0.013607 -0.081625 9 Atom -0.008002 0.026184 -0.018182 10 Atom -0.004693 0.006682 -0.001989 11 Atom -0.001000 0.005371 -0.004371 12 Atom 0.025216 -0.003522 -0.021695 13 Atom 0.001521 0.003902 -0.005423 14 Atom -0.003849 -0.001716 0.005565 15 Atom 0.009249 -0.002990 -0.006260 16 Atom 0.004717 -0.001300 -0.003416 17 Atom 0.002775 0.002382 -0.005158 18 Atom 0.003082 -0.001130 -0.001952 19 Atom 0.133095 -0.070220 -0.062875 20 Atom 0.005951 -0.008853 0.002902 21 Atom 0.085859 -0.171861 0.086002 22 Atom 0.463626 -0.239740 -0.223886 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001722 0.007688 -0.000679 2 Atom -0.000587 0.004844 0.002296 3 Atom -0.001669 0.002763 -0.002940 4 Atom -0.000182 0.003102 0.000409 5 Atom 0.003992 0.011541 0.002812 6 Atom -0.455188 -0.128577 0.189025 7 Atom -0.017730 -0.014197 -0.010315 8 Atom -0.140966 -0.077285 0.060057 9 Atom -0.015069 -0.009491 0.010917 10 Atom 0.000852 0.001258 -0.005715 11 Atom 0.004989 0.003108 0.004531 12 Atom -0.029769 -0.032077 0.012550 13 Atom 0.005889 -0.002676 -0.001960 14 Atom 0.000201 -0.002138 -0.005607 15 Atom 0.005182 -0.000227 0.001424 16 Atom 0.004062 -0.002861 -0.001301 17 Atom 0.005776 0.001188 0.001888 18 Atom 0.001943 0.001463 0.000733 19 Atom -0.099419 0.098079 -0.039000 20 Atom -0.005513 -0.007289 0.000462 21 Atom -0.173107 -0.335878 0.122849 22 Atom -0.943426 -0.946107 0.668961 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -0.897 -0.320 -0.299 0.6047 0.7261 -0.3273 1 C(13) Bbb -0.0046 -0.614 -0.219 -0.205 -0.5705 0.6816 0.4582 Bcc 0.0113 1.511 0.539 0.504 0.5558 -0.0903 0.8264 Baa -0.0059 -3.122 -1.114 -1.041 0.5169 0.7754 -0.3628 2 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.7461 -0.6159 -0.2532 Bcc 0.0086 4.580 1.634 1.528 0.4197 0.1398 0.8968 Baa -0.0039 -2.065 -0.737 -0.689 0.6463 0.7611 0.0548 3 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.6826 -0.5446 -0.4873 Bcc 0.0066 3.547 1.266 1.183 0.3411 -0.3524 0.8715 Baa -0.0025 -1.342 -0.479 -0.447 0.4728 0.7562 -0.4524 4 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 -0.5763 0.6537 0.4904 Bcc 0.0042 2.242 0.800 0.748 0.6665 0.0288 0.7449 Baa -0.0086 -1.160 -0.414 -0.387 -0.5030 0.7949 0.3392 5 C(13) Bbb -0.0077 -1.032 -0.368 -0.344 -0.4362 -0.5724 0.6944 Bcc 0.0163 2.192 0.782 0.731 0.7461 0.2013 0.6346 Baa -0.3442 -46.184 -16.480 -15.405 0.7660 0.5927 -0.2489 6 C(13) Bbb -0.3432 -46.052 -16.433 -15.361 0.3353 -0.0380 0.9413 Bcc 0.6874 92.236 32.912 30.767 -0.5485 0.8045 0.2278 Baa -0.0439 -23.449 -8.367 -7.822 0.8121 0.5486 0.1989 7 H(1) Bbb -0.0021 -1.109 -0.396 -0.370 -0.5619 0.8271 0.0125 Bcc 0.0460 24.558 8.763 8.192 -0.1577 -0.1219 0.9799 Baa -0.1144 -61.027 -21.776 -20.356 0.3797 -0.0159 0.9250 8 H(1) Bbb -0.1021 -54.482 -19.441 -18.173 0.5624 0.7978 -0.2171 Bcc 0.2165 115.509 41.216 38.530 0.7345 -0.6027 -0.3118 Baa -0.0239 -3.212 -1.146 -1.072 0.4775 -0.0475 0.8773 9 C(13) Bbb -0.0114 -1.531 -0.546 -0.511 0.7987 0.4395 -0.4109 Bcc 0.0353 4.744 1.693 1.582 -0.3661 0.8970 0.2478 Baa -0.0063 -3.345 -1.194 -1.116 0.6915 -0.3292 -0.6430 10 H(1) Bbb -0.0033 -1.736 -0.620 -0.579 0.7222 0.2973 0.6245 Bcc 0.0095 5.081 1.813 1.695 0.0145 0.8962 -0.4434 Baa -0.0065 -3.480 -1.242 -1.161 -0.3242 -0.2150 0.9212 11 H(1) Bbb -0.0036 -1.943 -0.693 -0.648 0.8256 -0.5397 0.1646 Bcc 0.0102 5.423 1.935 1.809 0.4619 0.8139 0.3525 Baa -0.0382 -5.128 -1.830 -1.711 0.4875 0.1047 0.8668 12 C(13) Bbb -0.0201 -2.696 -0.962 -0.899 0.3599 0.8804 -0.3087 Bcc 0.0583 7.824 2.792 2.610 0.7955 -0.4625 -0.3915 Baa -0.0063 -3.380 -1.206 -1.127 0.3275 -0.0076 0.9448 13 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.7047 -0.6642 -0.2496 Bcc 0.0094 5.025 1.793 1.676 0.6294 0.7475 -0.2122 Baa -0.0053 -2.852 -1.018 -0.951 0.5679 0.6815 0.4615 14 H(1) Bbb -0.0036 -1.905 -0.680 -0.636 0.8086 -0.5666 -0.1585 Bcc 0.0089 4.757 1.698 1.587 -0.1535 -0.4632 0.8729 Baa -0.0071 -0.959 -0.342 -0.320 0.1705 -0.5026 0.8476 15 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 -0.3008 0.7926 0.5304 Bcc 0.0112 1.497 0.534 0.499 0.9383 0.3454 0.0160 Baa -0.0043 -2.306 -0.823 -0.769 0.2969 0.0118 0.9548 16 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 -0.4138 0.9027 0.1175 Bcc 0.0077 4.084 1.457 1.362 0.8606 0.4300 -0.2729 Baa -0.0056 -2.994 -1.068 -0.999 0.0404 -0.2572 0.9655 17 H(1) Bbb -0.0031 -1.647 -0.588 -0.549 0.7075 -0.6750 -0.2094 Bcc 0.0087 4.641 1.656 1.548 0.7055 0.6916 0.1547 Baa -0.0024 -1.290 -0.460 -0.430 -0.1299 -0.3349 0.9333 18 H(1) Bbb -0.0018 -0.987 -0.352 -0.329 -0.4189 0.8716 0.2545 Bcc 0.0043 2.277 0.813 0.760 0.8987 0.3579 0.2535 Baa -0.1108 8.021 2.862 2.676 0.4107 0.9059 -0.1031 19 O(17) Bbb -0.1030 7.455 2.660 2.487 -0.2865 0.2356 0.9287 Bcc 0.2139 -15.476 -5.522 -5.162 0.8656 -0.3518 0.3563 Baa -0.0110 -5.862 -2.092 -1.955 0.3680 0.9155 0.1627 20 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.4998 -0.3423 0.7956 Bcc 0.0129 6.863 2.449 2.289 0.7841 -0.2115 -0.5836 Baa -0.2786 20.157 7.193 6.724 0.6717 0.6163 0.4111 21 O(17) Bbb -0.2097 15.177 5.416 5.063 -0.2844 0.7270 -0.6250 Bcc 0.4883 -35.334 -12.608 -11.786 0.6841 -0.3029 -0.6636 Baa -0.9019 65.263 23.288 21.770 0.1792 0.8138 -0.5529 22 O(17) Bbb -0.8846 64.012 22.841 21.352 0.6804 0.3034 0.6671 Bcc 1.7866 -129.275 -46.129 -43.122 0.7106 -0.4957 -0.4993 --------------------------------------------------------------------------------- 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 ----1856.0924 -8.4038 -5.1434 -0.0006 -0.0004 0.0007 Low frequencies --- 7.1984 71.9156 116.7702 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.8025523 13.9628560 17.3707240 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 -- -1856.0924 71.9073 116.7637 Red. masses -- 1.1073 3.5587 4.0687 Frc consts -- 2.2476 0.0108 0.0327 IR Inten -- 858.3322 2.5081 1.8959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.19 -0.01 0.22 -0.05 0.06 2 1 0.00 0.00 0.00 0.07 0.29 -0.09 0.33 0.00 0.15 3 1 0.00 0.00 0.00 -0.14 0.27 0.04 0.15 -0.02 0.06 4 1 0.00 0.00 0.00 -0.01 0.11 0.00 0.28 -0.17 -0.02 5 6 0.00 -0.01 0.00 0.01 0.04 -0.01 0.08 0.01 0.03 6 6 -0.04 0.06 0.01 0.00 0.12 -0.01 -0.01 0.09 0.15 7 1 0.06 -0.11 0.00 -0.03 0.24 0.00 -0.11 0.16 0.15 8 1 0.74 -0.57 -0.32 -0.04 0.06 0.12 -0.06 0.06 0.18 9 6 0.00 -0.01 0.00 0.05 0.04 -0.11 0.04 0.04 0.15 10 1 -0.02 -0.01 0.00 0.09 0.04 -0.17 0.05 0.13 0.28 11 1 0.00 -0.01 0.00 0.09 0.09 -0.15 0.18 -0.09 0.15 12 6 0.00 0.00 0.00 0.01 -0.10 -0.09 -0.10 0.02 -0.03 13 1 -0.01 0.01 0.00 0.03 -0.13 -0.19 -0.06 -0.03 -0.08 14 1 0.00 0.01 0.00 -0.03 -0.20 -0.06 -0.24 0.12 0.00 15 6 0.00 0.00 0.00 0.17 -0.09 -0.10 0.11 -0.02 0.02 16 1 0.00 0.00 0.00 0.23 -0.22 -0.09 -0.01 0.02 0.00 17 1 0.00 0.00 0.00 0.26 0.00 -0.23 0.20 0.01 0.13 18 1 0.00 0.00 0.00 0.16 -0.13 -0.07 0.18 -0.11 -0.08 19 8 0.00 0.00 0.00 -0.12 -0.08 0.10 -0.01 -0.03 -0.12 20 1 0.00 0.00 0.00 -0.10 -0.19 0.11 -0.14 -0.01 -0.16 21 8 0.02 0.02 0.00 -0.02 -0.05 0.03 -0.09 -0.05 -0.18 22 8 -0.05 -0.01 0.01 -0.06 -0.04 0.17 -0.19 0.02 -0.04 4 5 6 A A A Frequencies -- 142.8881 244.7639 261.7159 Red. masses -- 3.9291 1.1464 2.4349 Frc consts -- 0.0473 0.0405 0.0983 IR Inten -- 6.1893 4.6885 1.1126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.00 -0.06 0.02 -0.02 0.12 -0.01 0.05 2 1 -0.07 -0.06 0.00 -0.31 -0.16 -0.09 -0.06 -0.16 0.05 3 1 -0.04 -0.07 -0.05 0.20 -0.09 0.00 0.35 -0.11 0.09 4 1 -0.07 -0.05 0.03 -0.12 0.33 0.02 0.12 0.23 0.00 5 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.04 0.04 6 6 0.02 0.09 -0.06 0.00 0.00 -0.01 0.02 -0.02 0.03 7 1 0.08 0.06 -0.06 -0.02 -0.03 -0.02 0.07 0.03 0.05 8 1 -0.09 0.06 -0.15 0.00 0.01 -0.01 -0.02 -0.03 0.03 9 6 0.04 0.08 -0.06 0.03 -0.01 0.04 -0.10 0.04 -0.13 10 1 0.09 0.01 -0.23 0.05 0.04 0.09 -0.20 -0.12 -0.28 11 1 -0.12 0.20 -0.05 0.05 -0.08 0.06 -0.16 0.26 -0.21 12 6 0.19 0.03 0.15 0.00 0.00 0.00 -0.05 0.00 -0.03 13 1 0.27 -0.05 0.41 0.00 0.00 -0.03 -0.04 0.00 -0.01 14 1 0.38 0.18 0.06 -0.04 -0.01 0.01 0.04 -0.05 -0.04 15 6 0.12 -0.03 0.11 0.03 -0.01 0.01 -0.02 -0.03 -0.08 16 1 0.16 0.03 0.11 -0.34 0.21 -0.06 -0.26 -0.01 -0.13 17 1 0.19 0.01 0.15 0.25 0.04 0.43 0.04 -0.03 0.07 18 1 0.11 -0.16 0.15 0.23 -0.29 -0.29 0.10 -0.06 -0.29 19 8 -0.09 -0.05 -0.02 -0.04 -0.01 -0.02 0.13 0.00 0.10 20 1 -0.01 0.00 0.00 0.14 0.11 0.04 0.36 0.12 0.17 21 8 -0.05 -0.10 0.12 0.02 0.00 -0.02 -0.10 0.02 0.07 22 8 -0.14 0.04 -0.22 0.02 -0.01 0.02 -0.07 0.01 -0.04 7 8 9 A A A Frequencies -- 268.0762 302.3917 317.3054 Red. masses -- 1.4421 1.4292 1.4004 Frc consts -- 0.0611 0.0770 0.0831 IR Inten -- 13.2514 0.4527 107.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.06 0.05 -0.03 0.05 -0.05 -0.02 -0.04 2 1 0.29 0.19 0.13 -0.30 -0.31 0.05 -0.18 -0.12 -0.09 3 1 -0.10 0.13 0.09 0.49 -0.22 0.09 0.06 -0.09 -0.08 4 1 0.16 -0.18 -0.04 0.01 0.42 0.00 -0.11 0.12 0.03 5 6 -0.03 0.01 0.04 -0.02 0.00 0.03 0.03 0.00 -0.02 6 6 0.00 -0.01 0.01 -0.01 0.04 0.03 0.02 -0.01 -0.01 7 1 0.05 0.00 0.02 0.00 0.09 0.04 -0.02 0.00 -0.02 8 1 0.02 0.00 -0.03 0.01 0.05 0.04 -0.01 -0.02 0.01 9 6 0.00 -0.02 -0.06 0.04 0.01 -0.02 -0.02 0.01 0.01 10 1 -0.01 -0.06 -0.12 0.06 0.01 -0.03 -0.04 0.01 0.03 11 1 -0.03 0.05 -0.08 0.04 0.02 -0.02 -0.01 0.01 0.01 12 6 0.04 -0.01 -0.02 0.06 0.01 -0.01 -0.04 0.00 0.01 13 1 0.03 0.00 0.02 0.06 0.01 0.03 -0.03 0.00 -0.02 14 1 0.09 -0.01 -0.03 0.08 0.04 -0.03 -0.05 -0.02 0.01 15 6 -0.08 0.03 0.01 -0.07 0.00 -0.03 0.06 0.01 0.01 16 1 -0.40 0.19 -0.05 0.07 -0.13 0.00 0.07 0.02 0.01 17 1 0.02 0.02 0.33 -0.21 -0.04 -0.25 0.09 0.03 0.03 18 1 0.07 -0.10 -0.25 -0.15 0.20 0.08 0.06 -0.06 0.01 19 8 -0.06 -0.01 0.02 -0.08 -0.04 0.01 0.11 0.04 0.03 20 1 -0.47 -0.28 -0.11 -0.23 -0.14 -0.04 -0.71 -0.53 -0.23 21 8 0.04 -0.01 0.00 0.05 -0.01 -0.04 -0.04 0.01 0.02 22 8 0.04 0.00 -0.03 0.00 0.03 0.01 -0.02 -0.01 0.00 10 11 12 A A A Frequencies -- 345.4396 397.9828 412.2971 Red. masses -- 2.6043 2.4782 2.6331 Frc consts -- 0.1831 0.2313 0.2637 IR Inten -- 0.2324 5.3887 1.9567 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.03 0.01 0.12 -0.03 0.05 0.05 -0.12 2 1 -0.02 0.07 -0.05 0.00 0.16 -0.19 0.07 0.10 -0.22 3 1 0.30 0.11 0.21 0.02 0.17 0.15 0.03 0.10 0.02 4 1 0.12 0.42 -0.06 0.00 0.25 -0.05 0.05 0.10 -0.14 5 6 0.00 0.02 0.01 0.00 -0.06 -0.03 0.07 -0.09 -0.09 6 6 0.01 -0.07 -0.01 -0.03 -0.05 0.01 0.04 0.02 -0.07 7 1 0.11 -0.21 -0.02 -0.09 0.04 0.01 -0.04 0.06 -0.08 8 1 -0.01 -0.10 -0.16 0.02 0.01 0.13 -0.02 0.01 0.03 9 6 -0.06 -0.04 -0.02 -0.12 -0.01 -0.05 0.08 0.03 0.02 10 1 -0.11 -0.06 0.00 -0.16 -0.17 -0.24 0.11 0.16 0.19 11 1 -0.02 -0.03 -0.04 -0.30 0.20 -0.07 0.16 -0.16 0.08 12 6 -0.09 -0.06 -0.04 0.04 0.07 0.09 0.00 0.02 -0.04 13 1 -0.13 -0.02 -0.17 0.06 0.06 0.40 0.04 -0.02 -0.10 14 1 -0.13 -0.22 0.01 0.19 0.36 -0.03 -0.03 -0.02 -0.02 15 6 0.07 0.03 0.14 0.00 -0.02 0.09 -0.11 0.07 0.09 16 1 0.32 0.07 0.18 0.10 0.10 0.11 -0.10 0.38 0.09 17 1 0.04 0.02 0.05 -0.02 -0.05 0.15 -0.35 -0.15 0.29 18 1 -0.04 0.00 0.35 -0.05 -0.07 0.19 -0.15 0.23 0.14 19 8 -0.07 0.00 -0.10 0.07 -0.01 -0.05 0.03 -0.18 0.07 20 1 -0.09 0.08 -0.11 0.01 0.00 -0.06 0.17 -0.28 0.11 21 8 -0.05 0.03 0.10 0.04 -0.05 -0.16 -0.06 0.03 0.05 22 8 0.08 -0.06 -0.09 -0.03 -0.03 0.11 -0.07 0.04 0.02 13 14 15 A A A Frequencies -- 441.4461 482.2946 525.9941 Red. masses -- 2.9393 3.1358 2.6614 Frc consts -- 0.3375 0.4298 0.4338 IR Inten -- 2.8429 3.5741 0.5959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.07 -0.06 -0.01 0.01 -0.01 0.01 0.11 2 1 -0.14 0.21 -0.28 -0.11 -0.01 -0.11 0.03 0.05 0.09 3 1 -0.29 0.22 0.20 -0.16 -0.01 -0.13 0.00 0.05 0.22 4 1 -0.25 0.18 0.27 -0.18 -0.05 0.23 0.03 0.04 0.03 5 6 0.05 -0.10 0.08 0.12 0.03 0.04 -0.04 -0.03 0.06 6 6 0.04 0.01 0.15 0.14 0.05 0.06 0.09 -0.03 -0.14 7 1 0.00 0.17 0.16 0.24 -0.12 0.05 0.35 -0.29 -0.13 8 1 0.05 0.01 0.17 0.05 -0.04 -0.10 -0.08 -0.03 -0.23 9 6 0.06 -0.02 -0.02 -0.04 0.19 0.05 0.08 0.07 -0.02 10 1 0.02 -0.05 -0.03 -0.12 -0.03 -0.20 0.08 0.24 0.24 11 1 0.12 0.04 -0.07 -0.15 0.47 -0.03 0.17 -0.22 0.08 12 6 0.04 -0.04 -0.04 -0.07 0.01 0.08 0.05 0.12 -0.06 13 1 0.01 -0.01 -0.15 0.00 -0.08 -0.03 0.17 -0.02 0.16 14 1 0.00 -0.17 0.00 -0.21 0.05 0.12 0.16 0.30 -0.14 15 6 -0.08 -0.09 -0.01 -0.01 0.11 -0.06 -0.05 -0.10 0.00 16 1 -0.19 -0.16 -0.03 -0.14 0.10 -0.08 -0.10 -0.22 -0.01 17 1 -0.15 -0.13 -0.04 -0.18 -0.01 -0.05 0.00 -0.05 -0.07 18 1 -0.03 0.05 -0.11 0.03 0.35 -0.16 -0.01 -0.09 -0.07 19 8 0.09 -0.04 -0.17 -0.06 -0.11 -0.05 0.02 0.04 -0.05 20 1 -0.10 0.14 -0.23 0.00 -0.03 -0.03 -0.12 0.11 -0.10 21 8 0.02 0.02 0.06 -0.03 -0.04 -0.04 -0.14 0.04 0.00 22 8 -0.04 0.10 -0.05 0.09 -0.17 -0.01 -0.01 -0.10 0.09 16 17 18 A A A Frequencies -- 571.8288 658.4599 742.2609 Red. masses -- 3.2373 1.9735 3.0967 Frc consts -- 0.6237 0.5041 1.0052 IR Inten -- 14.1492 2.6309 4.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.23 2 1 0.09 0.06 0.02 -0.02 0.00 -0.03 -0.03 0.02 0.17 3 1 0.10 0.06 0.22 -0.01 0.00 -0.02 -0.07 0.03 0.29 4 1 0.14 0.10 -0.22 -0.02 0.00 -0.01 -0.06 0.03 0.28 5 6 -0.11 -0.08 -0.03 0.00 -0.01 -0.01 0.04 -0.01 0.02 6 6 -0.07 0.16 -0.08 -0.07 0.08 0.10 -0.12 0.08 -0.18 7 1 -0.11 0.21 -0.08 -0.39 0.62 0.12 -0.17 0.18 -0.18 8 1 0.00 0.13 -0.09 0.09 -0.17 0.22 -0.05 0.09 -0.09 9 6 0.00 0.21 0.05 0.01 -0.03 -0.04 -0.10 -0.04 -0.05 10 1 0.21 0.26 -0.06 0.01 0.08 0.13 0.18 0.26 0.14 11 1 -0.07 0.16 0.11 0.15 -0.17 -0.04 -0.07 -0.42 0.11 12 6 -0.05 -0.06 0.08 0.01 0.05 -0.04 -0.05 -0.04 0.05 13 1 -0.04 -0.09 -0.27 0.04 0.02 0.27 -0.13 0.05 0.15 14 1 -0.31 -0.22 0.20 0.25 0.21 -0.15 0.04 -0.03 0.01 15 6 -0.10 -0.17 0.05 0.00 -0.01 0.00 0.09 0.13 -0.05 16 1 -0.06 -0.18 0.06 0.01 0.02 0.00 0.00 0.12 -0.06 17 1 -0.04 -0.13 0.04 0.00 -0.01 0.02 0.01 0.08 -0.06 18 1 -0.11 -0.26 0.08 -0.01 -0.02 0.01 0.12 0.28 -0.13 19 8 0.09 0.06 0.02 0.01 0.00 0.01 0.09 -0.11 -0.04 20 1 0.01 0.01 0.00 0.04 0.00 0.02 0.05 -0.06 -0.05 21 8 0.08 -0.06 -0.01 -0.09 0.03 0.02 0.05 -0.02 -0.01 22 8 0.07 -0.06 -0.06 0.12 -0.13 -0.06 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 844.9553 875.2515 905.4049 Red. masses -- 1.7430 2.7653 2.4778 Frc consts -- 0.7332 1.2481 1.1967 IR Inten -- 4.3923 8.3018 1.1505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.08 0.06 0.00 -0.06 -0.02 0.01 0.00 2 1 0.02 0.01 0.21 -0.02 -0.01 -0.24 0.00 -0.01 0.11 3 1 0.05 -0.01 0.17 -0.05 0.01 -0.18 0.03 -0.01 -0.02 4 1 0.06 0.01 -0.09 -0.07 0.01 0.17 0.03 -0.01 -0.08 5 6 -0.04 0.00 -0.04 0.14 -0.01 0.05 -0.07 0.05 0.00 6 6 0.08 -0.09 -0.09 0.08 0.06 -0.10 -0.07 0.10 0.05 7 1 -0.26 0.44 -0.07 0.13 0.23 -0.08 0.15 -0.28 0.02 8 1 0.14 -0.25 0.33 0.01 -0.01 0.03 -0.16 0.14 -0.37 9 6 0.13 -0.04 0.01 0.04 -0.12 -0.07 0.13 -0.10 0.02 10 1 0.03 -0.25 -0.23 0.25 -0.02 -0.13 0.34 -0.27 -0.43 11 1 -0.16 0.22 0.02 0.00 -0.22 -0.02 0.04 0.25 -0.11 12 6 -0.03 0.07 0.07 -0.14 -0.04 0.14 -0.03 -0.10 0.07 13 1 0.01 0.02 -0.23 -0.26 0.09 0.29 -0.02 -0.10 0.23 14 1 -0.30 0.00 0.17 -0.06 0.07 0.08 -0.05 0.15 0.01 15 6 0.00 0.03 -0.02 0.00 -0.11 0.06 -0.02 0.02 -0.01 16 1 0.06 0.04 -0.01 -0.24 -0.15 0.01 0.04 -0.01 0.01 17 1 0.07 0.07 -0.01 -0.26 -0.29 0.03 0.08 0.09 -0.02 18 1 -0.01 -0.06 0.02 0.07 0.25 -0.12 -0.04 -0.11 0.04 19 8 -0.01 -0.01 -0.01 -0.09 0.11 0.02 0.08 -0.09 -0.01 20 1 0.00 0.01 -0.01 -0.10 0.10 0.02 0.06 -0.09 -0.02 21 8 -0.02 0.03 0.00 -0.01 0.02 -0.03 -0.13 0.08 -0.06 22 8 -0.03 -0.01 -0.01 0.01 0.04 0.00 0.08 0.04 0.02 22 23 24 A A A Frequencies -- 942.3144 956.4207 978.3303 Red. masses -- 1.9117 1.6100 2.5653 Frc consts -- 1.0002 0.8677 1.4466 IR Inten -- 28.1824 15.8199 55.1337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.09 0.00 -0.11 -0.05 0.04 0.02 -0.05 2 1 0.08 0.05 -0.04 0.13 0.13 -0.45 -0.03 -0.03 -0.08 3 1 0.06 0.01 0.11 -0.08 0.12 0.49 -0.01 -0.01 -0.21 4 1 0.10 0.06 -0.34 0.03 0.22 -0.17 -0.02 -0.02 0.06 5 6 -0.09 0.02 0.06 0.00 -0.10 0.04 0.00 0.07 0.07 6 6 0.11 0.00 0.03 -0.05 0.00 -0.01 -0.10 0.06 0.00 7 1 0.28 0.12 0.08 -0.10 -0.03 -0.02 -0.05 0.00 -0.01 8 1 0.06 -0.02 0.15 -0.01 0.00 -0.04 -0.29 0.16 -0.38 9 6 -0.01 0.01 -0.08 0.01 0.00 0.03 0.05 -0.11 -0.01 10 1 0.05 0.18 0.12 0.02 -0.07 -0.08 -0.02 -0.21 -0.10 11 1 0.20 -0.18 -0.07 -0.11 0.09 0.05 -0.13 0.06 0.00 12 6 -0.11 0.00 0.05 0.06 -0.01 -0.01 0.02 0.19 -0.03 13 1 -0.21 0.12 0.23 0.13 -0.10 -0.11 -0.12 0.34 -0.36 14 1 0.10 0.01 -0.01 -0.07 0.00 0.02 -0.19 -0.02 0.09 15 6 -0.04 0.09 0.03 0.05 0.09 0.04 0.00 -0.01 0.07 16 1 -0.04 -0.30 0.03 -0.15 -0.22 0.00 -0.20 -0.28 0.03 17 1 0.28 0.37 -0.21 0.08 0.16 -0.19 -0.02 0.02 -0.11 18 1 0.05 -0.14 -0.09 0.19 0.24 -0.22 0.10 0.15 -0.14 19 8 0.03 -0.07 -0.01 -0.03 0.05 0.02 0.04 -0.05 0.00 20 1 0.00 0.04 -0.02 -0.02 0.02 0.03 -0.01 0.02 -0.02 21 8 0.06 -0.01 0.01 -0.05 0.01 -0.01 0.10 0.02 0.05 22 8 -0.03 0.00 -0.01 0.03 0.01 0.01 -0.08 -0.14 -0.01 25 26 27 A A A Frequencies -- 999.2233 1023.1434 1076.4430 Red. masses -- 1.9076 1.3506 1.8139 Frc consts -- 1.1222 0.8330 1.2384 IR Inten -- 4.3858 4.0900 7.0770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.05 0.11 -0.01 0.00 0.02 -0.03 0.06 2 1 -0.02 -0.05 0.28 -0.09 -0.04 -0.35 0.01 0.03 -0.10 3 1 0.13 -0.08 -0.32 -0.16 0.04 -0.23 -0.07 0.04 0.14 4 1 0.06 -0.12 -0.16 -0.17 0.01 0.48 -0.05 0.07 0.16 5 6 0.01 0.10 0.07 0.01 0.02 0.03 0.04 0.05 -0.08 6 6 0.01 -0.01 -0.07 -0.03 -0.03 -0.02 0.07 0.07 -0.07 7 1 -0.17 0.15 -0.08 0.03 0.11 0.01 -0.19 0.02 -0.13 8 1 0.13 -0.13 0.15 0.04 -0.07 0.04 0.01 0.06 -0.02 9 6 -0.08 0.01 0.06 -0.01 0.01 -0.03 -0.01 -0.02 0.12 10 1 -0.16 -0.03 0.07 0.10 0.10 0.00 -0.31 -0.29 0.01 11 1 -0.18 -0.03 0.12 -0.11 -0.12 0.08 0.06 0.29 -0.06 12 6 0.07 -0.06 -0.03 0.04 0.00 0.03 -0.04 -0.05 -0.10 13 1 0.20 -0.21 -0.07 0.12 -0.09 -0.14 -0.15 0.09 0.29 14 1 -0.01 -0.05 0.00 -0.13 -0.04 0.09 0.24 0.09 -0.22 15 6 0.00 -0.03 0.10 -0.09 0.03 0.00 -0.07 -0.01 0.04 16 1 -0.30 -0.40 0.05 0.11 -0.15 0.04 -0.06 -0.27 0.05 17 1 -0.05 0.00 -0.15 0.26 0.29 -0.07 0.10 0.13 -0.09 18 1 0.14 0.20 -0.19 -0.09 -0.37 0.07 -0.01 -0.19 -0.03 19 8 0.04 -0.06 -0.02 -0.01 -0.02 0.00 -0.02 0.01 -0.01 20 1 -0.07 0.10 -0.05 0.06 -0.08 0.02 0.20 -0.32 0.05 21 8 -0.06 -0.01 -0.02 -0.03 0.00 -0.02 0.04 0.00 0.03 22 8 0.04 0.06 0.01 0.02 0.02 0.00 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1098.2430 1104.0984 1151.4726 Red. masses -- 7.6984 1.9941 1.6320 Frc consts -- 5.4707 1.4323 1.2749 IR Inten -- 5.8926 1.2498 59.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.05 0.00 0.04 2 1 -0.02 -0.01 0.01 0.05 0.04 -0.02 0.04 0.03 0.16 3 1 0.01 -0.01 -0.08 0.02 0.01 0.14 0.04 0.00 0.17 4 1 -0.02 -0.04 0.07 0.05 0.04 -0.16 0.02 0.02 -0.08 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.05 0.06 -0.12 6 6 0.02 -0.08 0.00 0.12 0.15 -0.01 0.00 0.02 0.08 7 1 -0.19 -0.01 -0.01 0.44 0.35 0.06 0.12 -0.23 0.06 8 1 -0.19 0.08 0.27 -0.05 0.11 -0.14 0.01 -0.01 0.18 9 6 -0.06 0.08 0.04 -0.11 -0.13 0.05 -0.03 -0.03 -0.08 10 1 0.31 0.18 -0.14 -0.24 -0.15 0.14 0.08 0.13 0.05 11 1 -0.02 -0.06 0.09 -0.33 -0.21 0.18 0.00 -0.20 -0.02 12 6 0.15 -0.31 0.08 0.09 -0.01 0.00 0.04 0.03 0.07 13 1 0.05 -0.16 0.11 0.08 0.00 -0.19 0.05 0.01 -0.20 14 1 0.29 -0.21 0.00 -0.13 -0.08 0.09 -0.12 -0.11 0.15 15 6 0.01 0.01 0.02 -0.03 -0.01 -0.07 -0.01 -0.02 0.06 16 1 -0.04 -0.05 0.01 0.17 0.20 -0.03 -0.15 -0.24 0.03 17 1 0.00 0.01 -0.03 0.03 -0.01 0.10 -0.04 -0.02 -0.07 18 1 0.03 0.04 -0.03 -0.11 -0.15 0.12 0.06 0.01 -0.07 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.04 20 1 -0.05 0.09 -0.01 -0.03 0.05 0.00 0.38 -0.61 0.08 21 8 0.12 0.47 -0.08 -0.03 0.03 -0.01 -0.03 0.01 -0.02 22 8 -0.21 -0.24 -0.04 0.00 -0.02 0.00 0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1168.6356 1208.7235 1230.0738 Red. masses -- 1.2161 2.1984 1.4886 Frc consts -- 0.9785 1.8924 1.3271 IR Inten -- 8.5759 47.5115 27.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.07 -0.10 0.00 -0.02 -0.04 -0.01 2 1 -0.01 -0.01 0.01 0.04 0.04 -0.41 0.07 0.05 -0.08 3 1 -0.01 0.00 -0.03 -0.23 0.11 0.18 -0.02 0.02 0.15 4 1 -0.01 0.01 0.03 -0.08 0.23 0.17 0.02 0.09 -0.11 5 6 -0.01 -0.02 0.02 -0.17 0.21 0.01 0.02 0.11 0.02 6 6 -0.03 0.07 -0.04 -0.01 -0.01 -0.02 0.04 -0.09 0.03 7 1 0.22 -0.36 -0.05 0.16 0.01 0.02 -0.07 0.27 0.06 8 1 0.15 -0.06 0.73 0.03 -0.12 0.27 0.01 -0.07 -0.30 9 6 -0.03 -0.03 0.05 0.02 0.01 -0.02 -0.07 0.02 0.05 10 1 0.32 0.01 -0.22 -0.26 -0.05 0.16 0.64 0.21 -0.35 11 1 -0.12 0.03 0.06 0.10 0.03 -0.06 -0.16 -0.03 0.12 12 6 0.02 0.02 -0.06 -0.01 -0.01 0.03 0.01 0.00 -0.07 13 1 -0.11 0.18 0.01 0.09 -0.13 0.01 -0.12 0.16 0.02 14 1 -0.03 0.08 -0.06 0.00 -0.02 0.03 0.00 0.09 -0.09 15 6 0.00 0.00 -0.01 0.07 -0.07 -0.02 0.00 -0.03 -0.01 16 1 0.02 0.04 0.00 -0.14 0.18 -0.05 0.00 0.01 -0.01 17 1 0.02 0.01 0.00 -0.24 -0.31 0.10 -0.06 -0.10 0.07 18 1 -0.01 0.00 0.01 -0.02 0.23 0.08 -0.05 -0.04 0.06 19 8 0.01 0.00 0.01 0.05 -0.04 -0.01 0.00 -0.01 -0.01 20 1 -0.05 0.07 -0.01 0.05 -0.08 -0.01 0.06 -0.10 0.01 21 8 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.02 0.02 22 8 0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1245.4214 1281.8744 1343.4191 Red. masses -- 1.7349 1.3515 1.4906 Frc consts -- 1.5855 1.3085 1.5850 IR Inten -- 20.5317 1.0723 15.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.02 0.03 0.01 0.01 0.03 0.00 0.02 2 1 0.16 0.12 -0.05 -0.04 -0.03 -0.04 -0.05 -0.07 0.04 3 1 0.04 0.00 0.25 -0.03 0.01 -0.05 -0.10 0.06 0.03 4 1 0.04 0.13 -0.21 -0.03 -0.03 0.10 -0.04 0.03 0.14 5 6 0.16 0.12 0.06 -0.06 -0.03 -0.03 -0.04 -0.01 -0.11 6 6 -0.01 0.03 -0.01 0.04 0.00 -0.01 0.09 0.03 0.02 7 1 -0.47 -0.36 -0.14 -0.08 0.04 -0.03 -0.24 -0.11 -0.05 8 1 0.00 -0.01 0.09 0.02 -0.04 -0.06 0.06 0.09 -0.07 9 6 0.00 0.00 -0.05 -0.04 0.00 0.04 -0.11 -0.05 0.00 10 1 -0.12 -0.01 0.07 0.05 0.01 -0.03 0.17 0.03 -0.14 11 1 0.12 -0.04 -0.09 0.33 0.10 -0.18 0.45 -0.06 -0.26 12 6 0.02 0.01 0.05 0.08 0.02 0.05 0.02 0.02 0.01 13 1 -0.03 0.06 -0.07 -0.35 0.50 -0.10 0.22 -0.21 -0.07 14 1 0.02 -0.14 0.08 0.29 -0.54 0.10 -0.36 0.33 0.06 15 6 -0.07 -0.02 -0.04 0.01 0.00 0.01 0.01 0.01 0.03 16 1 0.12 -0.01 0.01 -0.04 0.01 0.00 -0.09 -0.04 0.01 17 1 0.04 0.00 0.12 -0.01 0.00 -0.04 -0.04 0.01 -0.11 18 1 -0.14 -0.28 0.14 0.03 0.06 -0.03 0.05 -0.01 -0.05 19 8 0.00 -0.04 0.02 0.00 0.00 0.01 0.01 -0.02 0.03 20 1 -0.20 0.33 -0.04 -0.04 0.07 -0.01 -0.20 0.32 -0.04 21 8 -0.02 0.00 -0.02 -0.07 -0.02 -0.05 0.02 0.00 0.02 22 8 0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1356.6908 1377.9396 1397.3364 Red. masses -- 1.4337 1.3178 1.3400 Frc consts -- 1.5548 1.4742 1.5415 IR Inten -- 21.6287 20.9000 3.1285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 2 1 0.05 0.07 -0.02 0.06 -0.04 0.22 0.09 -0.04 0.28 3 1 0.09 -0.06 -0.04 -0.01 0.08 0.25 0.03 0.07 0.25 4 1 0.04 -0.02 -0.12 -0.13 0.04 0.22 -0.13 0.04 0.18 5 6 0.05 0.00 0.09 0.03 0.02 -0.11 0.06 0.02 -0.04 6 6 -0.08 -0.02 -0.07 -0.02 -0.01 0.02 -0.09 -0.05 -0.02 7 1 0.29 0.21 0.02 0.26 0.08 0.07 0.40 0.24 0.09 8 1 -0.01 -0.04 0.07 -0.02 0.00 0.00 -0.05 -0.07 0.03 9 6 -0.07 -0.03 0.07 0.01 -0.02 0.02 0.01 0.03 0.00 10 1 0.09 -0.06 -0.12 0.13 0.04 -0.01 -0.16 0.00 0.12 11 1 0.58 0.17 -0.32 -0.21 0.07 0.08 0.18 0.13 -0.11 12 6 -0.02 0.06 0.02 -0.07 0.06 0.00 0.07 -0.07 0.00 13 1 0.30 -0.30 -0.07 0.22 -0.27 -0.05 -0.25 0.29 0.03 14 1 0.09 -0.12 0.02 0.43 -0.36 -0.07 -0.32 0.31 0.05 15 6 -0.02 -0.01 -0.02 0.00 0.01 0.03 0.00 0.02 0.01 16 1 0.11 0.04 0.01 -0.06 -0.11 0.01 0.00 -0.13 0.01 17 1 0.07 0.03 0.09 -0.10 -0.03 -0.08 -0.12 -0.07 0.01 18 1 -0.03 0.01 0.01 0.04 -0.13 -0.04 0.02 -0.15 -0.01 19 8 -0.01 0.01 -0.02 0.00 -0.02 0.03 0.00 -0.01 0.01 20 1 0.13 -0.21 0.02 -0.19 0.31 -0.03 -0.08 0.13 -0.01 21 8 0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1418.6628 1437.5143 1479.2297 Red. masses -- 1.3935 1.3560 1.0751 Frc consts -- 1.6524 1.6510 1.3860 IR Inten -- 23.2661 13.5248 1.4063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.03 -0.01 0.13 0.02 0.02 0.01 2 1 -0.06 -0.08 0.07 -0.04 0.18 -0.48 -0.32 -0.22 -0.11 3 1 0.01 0.05 0.05 0.03 -0.19 -0.38 -0.12 0.12 0.14 4 1 -0.02 -0.08 0.05 0.24 0.00 -0.36 0.14 -0.24 -0.15 5 6 -0.04 -0.04 0.07 0.03 0.01 -0.08 0.01 0.01 -0.01 6 6 0.03 0.02 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 7 1 -0.16 -0.07 -0.05 0.24 0.09 0.06 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.03 -0.04 0.04 -0.02 -0.04 0.00 9 6 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 -0.05 -0.01 10 1 0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.13 0.28 0.34 11 1 0.02 -0.02 -0.01 0.02 0.01 0.00 -0.15 0.41 -0.15 12 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 -0.03 13 1 0.05 -0.05 0.00 -0.02 0.03 0.00 0.05 -0.03 0.31 14 1 0.02 -0.04 0.00 0.00 0.02 0.00 -0.23 -0.20 0.10 15 6 0.08 0.12 -0.05 0.01 0.04 0.02 -0.01 0.00 -0.01 16 1 -0.21 -0.45 -0.09 -0.05 -0.13 0.00 0.09 -0.10 0.01 17 1 -0.42 -0.30 0.24 -0.26 -0.12 -0.09 0.06 0.00 0.15 18 1 -0.08 -0.44 0.30 0.07 -0.29 -0.04 -0.01 0.09 -0.02 19 8 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 20 1 0.09 -0.14 0.02 -0.12 0.20 -0.02 -0.02 0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1486.3376 1492.7700 1499.2505 Red. masses -- 1.0763 1.0683 1.0886 Frc consts -- 1.4010 1.4026 1.4416 IR Inten -- 0.8073 1.3567 2.8460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.01 2 1 0.10 0.14 -0.13 0.17 0.14 0.01 0.25 0.14 0.15 3 1 0.29 -0.13 0.04 0.16 -0.09 -0.03 -0.03 -0.06 -0.20 4 1 -0.06 -0.18 0.12 -0.08 0.03 0.10 -0.10 0.31 0.08 5 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.03 -0.02 0.04 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 7 1 -0.04 -0.01 -0.02 -0.01 0.01 0.00 -0.12 -0.05 -0.03 8 1 -0.04 -0.05 0.00 0.01 0.02 -0.02 -0.04 -0.06 -0.02 9 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 10 1 0.12 0.24 0.29 -0.01 -0.02 -0.03 0.10 0.18 0.21 11 1 -0.11 0.35 -0.14 0.01 -0.03 0.01 -0.10 0.24 -0.09 12 6 -0.01 -0.03 0.03 0.02 0.03 -0.05 0.00 0.00 0.00 13 1 -0.05 0.01 -0.34 0.07 -0.03 0.48 0.02 -0.02 0.03 14 1 0.19 0.28 -0.11 -0.33 -0.33 0.16 -0.04 -0.01 0.01 15 6 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.02 0.02 0.02 16 1 -0.31 0.14 -0.06 -0.35 0.26 -0.06 0.36 0.14 0.08 17 1 0.07 0.07 -0.19 -0.01 0.07 -0.36 -0.28 -0.13 -0.13 18 1 -0.11 -0.03 0.23 -0.08 -0.15 0.21 0.24 -0.23 -0.39 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.01 -0.01 0.00 0.01 -0.03 0.00 0.07 -0.09 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1507.8729 1522.6729 1592.7816 Red. masses -- 1.0711 1.0548 1.0614 Frc consts -- 1.4348 1.4409 1.5865 IR Inten -- 10.9928 7.3994 15.4640 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.03 0.03 -0.01 0.00 0.00 0.00 2 1 -0.33 -0.26 -0.05 0.06 0.17 -0.27 0.00 0.01 -0.02 3 1 -0.09 0.16 0.26 0.53 -0.16 0.24 0.01 0.00 0.01 4 1 0.11 -0.29 -0.11 -0.10 -0.46 0.25 0.00 -0.02 0.00 5 6 0.02 0.02 0.04 -0.03 0.02 -0.01 0.00 0.02 0.01 6 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.01 7 1 -0.02 -0.01 -0.01 -0.04 -0.03 0.00 0.01 0.07 0.01 8 1 -0.03 -0.04 0.01 0.00 -0.01 0.01 0.62 0.76 0.00 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 -0.04 -0.08 -0.09 -0.03 -0.06 -0.09 0.00 0.02 0.06 11 1 0.05 -0.10 0.03 0.02 -0.10 0.04 -0.03 0.06 -0.02 12 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 13 1 -0.01 0.00 -0.11 0.02 -0.01 0.09 -0.02 0.01 -0.03 14 1 0.09 0.07 -0.04 -0.08 -0.05 0.03 0.02 0.00 0.00 15 6 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.38 0.02 0.29 -0.08 0.06 0.02 0.02 0.00 17 1 -0.22 -0.04 -0.45 -0.08 -0.08 0.14 -0.05 -0.03 -0.02 18 1 0.13 -0.33 -0.16 0.12 0.04 -0.24 0.02 -0.04 -0.03 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.07 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 3041.1521 3055.4833 3062.7821 Red. masses -- 1.0373 1.0621 1.0357 Frc consts -- 5.6524 5.8422 5.7243 IR Inten -- 17.8972 8.9460 7.4482 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 0.01 0.00 -0.05 2 1 -0.03 0.03 0.01 -0.02 0.03 0.01 -0.34 0.42 0.13 3 1 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.24 -0.50 0.16 4 1 0.04 0.01 0.02 0.04 0.01 0.02 0.51 0.07 0.27 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.03 0.01 0.00 -0.04 -0.01 0.00 0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.41 0.63 -0.43 0.02 -0.02 0.02 11 1 0.00 0.00 0.00 0.17 0.15 0.36 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.00 -0.11 -0.11 0.00 0.05 0.04 0.00 14 1 0.00 0.00 0.00 0.06 0.04 0.17 -0.04 -0.02 -0.10 15 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.02 0.70 0.00 0.00 0.00 0.01 0.00 -0.06 17 1 0.28 -0.40 -0.11 0.00 0.00 0.00 -0.02 0.02 0.01 18 1 -0.41 -0.03 -0.24 0.01 0.00 0.00 0.03 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3067.2811 3100.7250 3114.6861 Red. masses -- 1.0598 1.0887 1.0997 Frc consts -- 5.8748 6.1674 6.2859 IR Inten -- 40.4852 4.6929 17.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.04 0.01 0.02 -0.02 -0.01 0.01 -0.01 0.00 3 1 -0.03 -0.06 0.02 0.01 0.02 -0.01 -0.02 -0.04 0.01 4 1 0.07 0.01 0.04 -0.01 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 -0.07 0.00 0.00 0.00 7 1 -0.01 -0.01 0.04 -0.13 -0.12 0.87 0.00 0.00 0.04 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.02 0.01 0.02 0.00 0.03 0.01 0.00 0.01 10 1 0.08 -0.12 0.08 -0.11 0.17 -0.11 -0.04 0.06 -0.04 11 1 -0.08 -0.08 -0.17 -0.13 -0.13 -0.29 -0.06 -0.06 -0.13 12 6 0.01 0.01 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.35 -0.31 0.00 0.08 0.07 0.00 0.04 0.04 0.00 14 1 0.26 0.17 0.77 -0.01 -0.01 -0.02 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.08 16 1 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.12 0.00 0.65 17 1 0.00 0.00 0.00 0.05 -0.07 -0.02 -0.34 0.48 0.11 18 1 0.00 0.00 0.00 -0.05 0.00 -0.03 0.35 0.02 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3120.4080 3135.4266 3138.2729 Red. masses -- 1.0981 1.1034 1.1056 Frc consts -- 6.2997 6.3910 6.4155 IR Inten -- 20.9937 5.8252 47.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.02 -0.02 0.00 2 1 0.00 0.00 0.00 -0.07 0.10 0.03 0.00 -0.01 0.00 3 1 0.01 0.02 -0.01 -0.08 -0.17 0.06 0.09 0.20 -0.07 4 1 0.02 0.00 0.01 -0.27 -0.03 -0.15 0.20 0.02 0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.07 -0.06 0.42 0.00 0.00 0.00 -0.02 -0.01 0.10 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.03 10 1 0.16 -0.27 0.17 0.00 0.01 0.00 0.06 -0.10 0.06 11 1 0.27 0.27 0.58 -0.02 -0.02 -0.04 0.13 0.13 0.28 12 6 0.03 0.02 0.01 0.01 0.01 0.01 -0.05 -0.05 -0.03 13 1 -0.29 -0.26 0.01 -0.10 -0.09 0.00 0.52 0.46 -0.01 14 1 -0.04 -0.03 -0.13 -0.02 -0.01 -0.06 0.12 0.09 0.40 15 6 0.00 -0.01 -0.01 -0.07 0.03 -0.02 -0.02 0.01 -0.01 16 1 -0.02 0.00 0.11 -0.03 0.01 0.06 -0.01 0.00 0.04 17 1 -0.05 0.08 0.02 0.31 -0.45 -0.12 0.09 -0.13 -0.04 18 1 0.04 0.00 0.02 0.61 0.06 0.35 0.20 0.02 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.3701 3149.4389 3877.0867 Red. masses -- 1.1026 1.1032 1.0663 Frc consts -- 6.4066 6.4472 9.4432 IR Inten -- 12.4071 12.6088 29.3688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.01 0.05 -0.07 0.01 0.00 0.00 0.00 2 1 -0.03 0.02 0.01 -0.50 0.61 0.21 0.00 0.00 0.00 3 1 0.26 0.55 -0.19 0.18 0.34 -0.11 0.00 0.00 0.00 4 1 0.51 0.06 0.29 -0.33 -0.06 -0.18 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.07 -0.14 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.22 -0.20 0.01 0.03 0.02 0.00 0.00 0.00 0.00 14 1 -0.06 -0.04 -0.18 0.01 0.01 0.03 0.00 0.00 0.00 15 6 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.08 -0.12 -0.03 -0.06 0.09 0.02 0.00 0.00 0.00 18 1 0.19 0.02 0.11 -0.09 -0.01 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.00 -0.95 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 669.684671729.917511933.15548 X 0.99873 0.05005 -0.00573 Y -0.05010 0.99870 -0.00989 Z 0.00522 0.01017 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12934 0.05007 0.04480 Rotational constants (GHZ): 2.69491 1.04325 0.93357 1 imaginary frequencies ignored. Zero-point vibrational energy 486338.4 (Joules/Mol) 116.23767 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.46 168.00 205.58 352.16 376.55 (Kelvin) 385.70 435.07 456.53 497.01 572.61 593.20 635.14 693.91 756.79 822.73 947.38 1067.95 1215.70 1259.29 1302.67 1355.78 1376.07 1407.60 1437.66 1472.07 1548.76 1580.12 1588.55 1656.71 1681.40 1739.08 1769.80 1791.88 1844.33 1932.88 1951.97 1982.55 2010.45 2041.14 2068.26 2128.28 2138.51 2147.76 2157.08 2169.49 2190.78 2291.65 4375.53 4396.15 4406.65 4413.13 4461.25 4481.33 4489.57 4511.17 4515.27 4518.29 4531.33 5578.26 Zero-point correction= 0.185237 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196129 Thermal correction to Gibbs Free Energy= 0.150121 Sum of electronic and zero-point Energies= -461.817718 Sum of electronic and thermal Energies= -461.807769 Sum of electronic and thermal Enthalpies= -461.806825 Sum of electronic and thermal Free Energies= -461.852833 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.480 38.275 96.832 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.195 Vibrational 120.703 32.314 25.689 Vibration 1 0.598 1.967 4.100 Vibration 2 0.608 1.935 3.153 Vibration 3 0.616 1.910 2.765 Vibration 4 0.660 1.771 1.768 Vibration 5 0.669 1.743 1.650 Vibration 6 0.673 1.732 1.609 Vibration 7 0.694 1.669 1.404 Vibration 8 0.704 1.641 1.324 Vibration 9 0.724 1.585 1.187 Vibration 10 0.764 1.474 0.970 Vibration 11 0.776 1.444 0.919 Vibration 12 0.801 1.380 0.822 Vibration 13 0.839 1.289 0.704 Vibration 14 0.881 1.192 0.596 Vibration 15 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.889381D-69 -69.050912 -158.995601 Total V=0 0.141838D+17 16.151793 37.190879 Vib (Bot) 0.137554D-82 -82.861526 -190.795715 Vib (Bot) 1 0.286743D+01 0.457492 1.053415 Vib (Bot) 2 0.175147D+01 0.243404 0.560458 Vib (Bot) 3 0.142192D+01 0.152876 0.352010 Vib (Bot) 4 0.799348D+00 -0.097264 -0.223958 Vib (Bot) 5 0.741519D+00 -0.129877 -0.299054 Vib (Bot) 6 0.721625D+00 -0.141688 -0.326250 Vib (Bot) 7 0.628060D+00 -0.201999 -0.465120 Vib (Bot) 8 0.593385D+00 -0.226663 -0.521912 Vib (Bot) 9 0.535674D+00 -0.271099 -0.624229 Vib (Bot) 10 0.448510D+00 -0.348228 -0.801825 Vib (Bot) 11 0.428375D+00 -0.368176 -0.847757 Vib (Bot) 12 0.391151D+00 -0.407656 -0.938662 Vib (Bot) 13 0.346090D+00 -0.460811 -1.061057 Vib (Bot) 14 0.305184D+00 -0.515438 -1.186841 Vib (Bot) 15 0.268660D+00 -0.570798 -1.314310 Vib (V=0) 0.219371D+03 2.341180 5.390765 Vib (V=0) 1 0.341069D+01 0.532843 1.226915 Vib (V=0) 2 0.232145D+01 0.365759 0.842190 Vib (V=0) 3 0.200727D+01 0.302606 0.696776 Vib (V=0) 4 0.144285D+01 0.159220 0.366617 Vib (V=0) 5 0.139434D+01 0.144370 0.332424 Vib (V=0) 6 0.137792D+01 0.139224 0.320575 Vib (V=0) 7 0.130278D+01 0.114872 0.264502 Vib (V=0) 8 0.127595D+01 0.105835 0.243695 Vib (V=0) 9 0.123277D+01 0.090881 0.209261 Vib (V=0) 10 0.117169D+01 0.068811 0.158443 Vib (V=0) 11 0.115841D+01 0.063863 0.147049 Vib (V=0) 12 0.113482D+01 0.054928 0.126476 Vib (V=0) 13 0.110809D+01 0.044577 0.102641 Vib (V=0) 14 0.108578D+01 0.035742 0.082298 Vib (V=0) 15 0.106761D+01 0.028412 0.065420 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.535707D+06 5.728928 13.191343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003472 0.000003239 0.000002175 2 1 -0.000006190 -0.000002454 0.000000882 3 1 0.000004547 0.000000813 0.000002016 4 1 0.000002550 -0.000004979 0.000000881 5 6 -0.000002822 0.000009245 0.000000461 6 6 0.000018008 -0.000015328 0.000005522 7 1 -0.000006689 0.000017129 -0.000001419 8 1 0.000002092 -0.000013145 -0.000000980 9 6 -0.000022512 0.000004299 -0.000034482 10 1 0.000001751 0.000004520 0.000008410 11 1 0.000001831 -0.000007799 0.000000722 12 6 0.000008505 0.000004421 0.000013242 13 1 -0.000004197 0.000001080 -0.000002247 14 1 0.000002324 -0.000000684 0.000002413 15 6 0.000001090 -0.000000489 0.000000103 16 1 -0.000001246 0.000002314 -0.000001518 17 1 0.000000660 0.000002386 0.000003102 18 1 0.000003288 -0.000000636 -0.000000254 19 8 0.000000539 -0.000009512 0.000006237 20 1 0.000001478 0.000001404 -0.000003370 21 8 -0.000015418 -0.000015262 -0.000006296 22 8 0.000006939 0.000019438 0.000004402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034482 RMS 0.000008390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023048 RMS 0.000005675 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 --- -0.18566 0.00262 0.00313 0.00366 0.00411 Eigenvalues --- 0.00715 0.01457 0.02656 0.03461 0.04218 Eigenvalues --- 0.04443 0.04471 0.04505 0.04578 0.04617 Eigenvalues --- 0.04732 0.05032 0.06627 0.07112 0.07706 Eigenvalues --- 0.08189 0.09461 0.10153 0.11086 0.11596 Eigenvalues --- 0.12240 0.12661 0.13136 0.13435 0.14409 Eigenvalues --- 0.15136 0.16154 0.18171 0.19370 0.20766 Eigenvalues --- 0.21877 0.23653 0.26176 0.26482 0.28668 Eigenvalues --- 0.29313 0.30161 0.31501 0.33347 0.33550 Eigenvalues --- 0.33638 0.34034 0.34160 0.34295 0.34358 Eigenvalues --- 0.34497 0.34565 0.34726 0.35176 0.35306 Eigenvalues --- 0.37284 0.54099 0.56296 0.75402 1.79850 Eigenvectors required to have negative eigenvalues: R10 R21 A24 A18 D32 1 -0.94799 0.16977 0.10875 0.08185 0.06425 D46 D11 D28 D12 D15 1 0.05406 0.04997 -0.04854 -0.04789 0.04751 Angle between quadratic step and forces= 71.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026779 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 0.00000 0.00000 0.00001 0.00001 2.05785 R2 2.05868 0.00000 0.00000 0.00000 0.00000 2.05867 R3 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R4 2.87448 0.00001 0.00000 0.00002 0.00002 2.87450 R5 2.87422 0.00001 0.00000 0.00001 0.00001 2.87423 R6 2.88199 0.00000 0.00000 0.00001 0.00001 2.88199 R7 2.71076 0.00001 0.00000 0.00003 0.00003 2.71079 R8 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R9 2.84691 0.00001 0.00000 0.00001 0.00001 2.84692 R10 2.22505 0.00001 0.00000 0.00006 0.00006 2.22511 R11 2.06518 0.00000 0.00000 0.00001 0.00001 2.06519 R12 2.05719 0.00000 0.00000 -0.00001 -0.00001 2.05719 R13 2.91412 0.00000 0.00000 0.00004 0.00004 2.91415 R14 2.05791 0.00000 0.00000 0.00001 0.00001 2.05792 R15 2.06230 0.00000 0.00000 0.00001 0.00001 2.06230 R16 2.66443 0.00000 0.00000 -0.00001 -0.00001 2.66441 R17 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R18 2.06036 0.00000 0.00000 0.00001 0.00001 2.06037 R19 2.05860 0.00000 0.00000 0.00001 0.00001 2.05861 R20 1.81199 0.00000 0.00000 0.00001 0.00001 1.81199 R21 2.62333 0.00001 0.00000 0.00006 0.00006 2.62339 A1 1.90001 0.00000 0.00000 -0.00002 -0.00002 1.89999 A2 1.90428 0.00000 0.00000 0.00005 0.00005 1.90433 A3 1.93012 0.00000 0.00000 0.00003 0.00003 1.93014 A4 1.88160 0.00000 0.00000 -0.00004 -0.00004 1.88156 A5 1.93588 0.00000 0.00000 -0.00002 -0.00002 1.93586 A6 1.91105 0.00000 0.00000 0.00001 0.00001 1.91106 A7 1.96916 0.00001 0.00000 0.00001 0.00001 1.96917 A8 1.92924 0.00000 0.00000 0.00000 0.00000 1.92924 A9 1.83612 0.00000 0.00000 -0.00003 -0.00003 1.83609 A10 1.91740 0.00000 0.00000 0.00000 0.00000 1.91740 A11 1.89096 0.00000 0.00000 0.00001 0.00001 1.89097 A12 1.91876 0.00000 0.00000 0.00001 0.00001 1.91877 A13 1.96180 0.00000 0.00000 0.00009 0.00009 1.96189 A14 2.09172 0.00001 0.00000 0.00004 0.00004 2.09176 A15 1.99606 0.00000 0.00000 0.00010 0.00010 1.99616 A16 1.92893 0.00000 0.00000 -0.00010 -0.00010 1.92883 A17 1.92082 0.00001 0.00000 0.00014 0.00014 1.92096 A18 1.95287 -0.00001 0.00000 -0.00004 -0.00004 1.95282 A19 1.88226 0.00000 0.00000 0.00002 0.00002 1.88228 A20 1.89288 0.00000 0.00000 -0.00014 -0.00014 1.89274 A21 1.88407 0.00000 0.00000 0.00012 0.00012 1.88419 A22 1.93970 0.00001 0.00000 0.00001 0.00001 1.93971 A23 1.94346 0.00000 0.00000 -0.00005 -0.00005 1.94341 A24 1.90579 -0.00002 0.00000 0.00002 0.00002 1.90581 A25 1.91601 0.00000 0.00000 0.00002 0.00002 1.91603 A26 1.84345 0.00000 0.00000 -0.00002 -0.00002 1.84343 A27 1.91268 0.00001 0.00000 0.00002 0.00002 1.91270 A28 1.93388 0.00000 0.00000 0.00002 0.00002 1.93390 A29 1.93407 0.00000 0.00000 0.00000 0.00000 1.93407 A30 1.92072 0.00000 0.00000 -0.00001 -0.00001 1.92071 A31 1.88212 0.00000 0.00000 -0.00001 -0.00001 1.88211 A32 1.89386 0.00000 0.00000 0.00001 0.00001 1.89387 A33 1.89806 0.00000 0.00000 -0.00001 -0.00001 1.89805 A34 1.89532 0.00000 0.00000 -0.00001 -0.00001 1.89531 A35 1.87659 -0.00002 0.00000 -0.00003 -0.00003 1.87656 A36 1.75695 -0.00002 0.00000 -0.00006 -0.00006 1.75688 D1 -1.04054 0.00000 0.00000 0.00039 0.00039 -1.04016 D2 1.11412 0.00000 0.00000 0.00040 0.00040 1.11451 D3 -3.09860 0.00000 0.00000 0.00039 0.00039 -3.09821 D4 1.06928 0.00000 0.00000 0.00036 0.00036 1.06964 D5 -3.05925 0.00000 0.00000 0.00037 0.00037 -3.05888 D6 -0.98878 0.00000 0.00000 0.00037 0.00037 -0.98842 D7 -3.13946 0.00000 0.00000 0.00030 0.00030 -3.13916 D8 -0.98480 0.00000 0.00000 0.00031 0.00031 -0.98449 D9 1.08567 0.00000 0.00000 0.00030 0.00030 1.08597 D10 2.99695 0.00000 0.00000 -0.00060 -0.00060 2.99635 D11 -0.86584 0.00000 0.00000 -0.00027 -0.00027 -0.86612 D12 0.83574 0.00000 0.00000 -0.00061 -0.00061 0.83513 D13 -3.02705 0.00000 0.00000 -0.00028 -0.00028 -3.02733 D14 -1.26064 -0.00001 0.00000 -0.00063 -0.00063 -1.26127 D15 1.15975 0.00000 0.00000 -0.00030 -0.00030 1.15946 D16 3.11963 0.00000 0.00000 0.00042 0.00042 3.12005 D17 -1.07494 0.00000 0.00000 0.00042 0.00042 -1.07452 D18 1.02502 0.00000 0.00000 0.00041 0.00041 1.02543 D19 -0.97925 0.00000 0.00000 0.00043 0.00043 -0.97882 D20 1.10937 0.00000 0.00000 0.00043 0.00043 1.10980 D21 -3.07385 0.00000 0.00000 0.00042 0.00042 -3.07343 D22 1.10016 0.00000 0.00000 0.00045 0.00045 1.10061 D23 -3.09440 0.00000 0.00000 0.00045 0.00045 -3.09395 D24 -0.99444 0.00000 0.00000 0.00044 0.00044 -0.99400 D25 -3.01918 0.00000 0.00000 0.00022 0.00022 -3.01895 D26 1.15384 0.00000 0.00000 0.00023 0.00023 1.15406 D27 -0.94169 0.00000 0.00000 0.00021 0.00021 -0.94148 D28 -0.40411 0.00001 0.00000 0.00044 0.00044 -0.40367 D29 -2.48123 0.00000 0.00000 0.00038 0.00038 -2.48085 D30 1.70728 0.00000 0.00000 0.00016 0.00016 1.70744 D31 2.00309 0.00001 0.00000 0.00077 0.00077 2.00386 D32 -0.07403 0.00001 0.00000 0.00071 0.00071 -0.07332 D33 -2.16871 0.00000 0.00000 0.00049 0.00049 -2.16822 D34 2.88590 0.00000 0.00000 0.00005 0.00005 2.88595 D35 -1.25525 0.00001 0.00000 0.00005 0.00005 -1.25520 D36 0.85918 0.00001 0.00000 0.00006 0.00006 0.85924 D37 -1.26514 0.00000 0.00000 -0.00020 -0.00020 -1.26534 D38 0.87690 0.00000 0.00000 -0.00020 -0.00020 0.87670 D39 2.99133 0.00000 0.00000 -0.00019 -0.00019 2.99114 D40 0.76984 0.00000 0.00000 -0.00018 -0.00018 0.76966 D41 2.91188 0.00000 0.00000 -0.00018 -0.00018 2.91170 D42 -1.25688 0.00000 0.00000 -0.00017 -0.00017 -1.25705 D43 -1.21399 0.00001 0.00000 -0.00008 -0.00008 -1.21407 D44 2.98194 0.00001 0.00000 -0.00009 -0.00009 2.98185 D45 0.91906 0.00000 0.00000 -0.00011 -0.00011 0.91894 D46 0.92830 -0.00001 0.00000 -0.00017 -0.00017 0.92813 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.270978D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5211 -DE/DX = 0.0 ! ! R5 R(5,6) 1.521 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4345 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5065 -DE/DX = 0.0 ! ! R10 R(8,22) 1.1774 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5421 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0913 -DE/DX = 0.0 ! ! R16 R(12,21) 1.41 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0925 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0903 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9589 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3882 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8627 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1069 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5875 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8077 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.918 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4953 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.8246 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.5375 -DE/DX = 0.0 ! ! A9 A(1,5,19) 105.2022 -DE/DX = 0.0 ! ! A10 A(6,5,15) 109.8591 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.3442 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.9371 -DE/DX = 0.0 ! ! A13 A(5,6,7) 112.403 -DE/DX = 0.0 ! ! A14 A(5,6,9) 119.8468 -DE/DX = 0.0 ! ! A15 A(7,6,9) 114.3658 -DE/DX = 0.0 ! ! A16 A(6,9,10) 110.5197 -DE/DX = 0.0 ! ! A17 A(6,9,11) 110.055 -DE/DX = 0.0 ! ! A18 A(6,9,12) 111.8911 -DE/DX = 0.0 ! ! A19 A(10,9,11) 107.8455 -DE/DX = 0.0 ! ! A20 A(10,9,12) 108.454 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.949 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1366 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.352 -DE/DX = 0.0 ! ! A24 A(9,12,21) 109.1938 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.7792 -DE/DX = 0.0 ! ! A26 A(13,12,21) 105.622 -DE/DX = 0.0 ! ! A27 A(14,12,21) 109.5886 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.8034 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.8143 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.049 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.8375 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.5104 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7509 -DE/DX = 0.0 ! ! A34 A(5,19,20) 108.5936 -DE/DX = 0.0 ! ! A35 A(12,21,22) 107.5206 -DE/DX = 0.0 ! ! A36 A(8,22,21) 100.6656 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.6187 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 63.8343 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -177.5368 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.265 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -175.282 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -56.6531 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.8778 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.4248 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 62.2041 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 171.7124 -DE/DX = 0.0 ! ! D11 D(1,5,6,9) -49.6092 -DE/DX = 0.0 ! ! D12 D(15,5,6,7) 47.8844 -DE/DX = 0.0 ! ! D13 D(15,5,6,9) -173.4372 -DE/DX = 0.0 ! ! D14 D(19,5,6,7) -72.2294 -DE/DX = 0.0 ! ! D15 D(19,5,6,9) 66.449 -DE/DX = 0.0 ! ! D16 D(1,5,15,16) 178.7414 -DE/DX = 0.0 ! ! D17 D(1,5,15,17) -61.5895 -DE/DX = 0.0 ! ! D18 D(1,5,15,18) 58.7295 -DE/DX = 0.0 ! ! D19 D(6,5,15,16) -56.1069 -DE/DX = 0.0 ! ! D20 D(6,5,15,17) 63.5622 -DE/DX = 0.0 ! ! D21 D(6,5,15,18) -176.1188 -DE/DX = 0.0 ! ! D22 D(19,5,15,16) 63.0347 -DE/DX = 0.0 ! ! D23 D(19,5,15,17) -177.2961 -DE/DX = 0.0 ! ! D24 D(19,5,15,18) -56.9771 -DE/DX = 0.0 ! ! D25 D(1,5,19,20) -172.9862 -DE/DX = 0.0 ! ! D26 D(6,5,19,20) 66.11 -DE/DX = 0.0 ! ! D27 D(15,5,19,20) -53.9551 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -23.1537 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -142.1639 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 97.8199 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 114.7685 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -4.2418 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -124.2579 -DE/DX = 0.0 ! ! D34 D(6,9,12,13) 165.3497 -DE/DX = 0.0 ! ! D35 D(6,9,12,14) -71.9206 -DE/DX = 0.0 ! ! D36 D(6,9,12,21) 49.2274 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -72.487 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 50.2427 -DE/DX = 0.0 ! ! D39 D(10,9,12,21) 171.3907 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 44.1086 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 166.8383 -DE/DX = 0.0 ! ! D42 D(11,9,12,21) -72.0137 -DE/DX = 0.0 ! ! D43 D(9,12,21,22) -69.5566 -DE/DX = 0.0 ! ! D44 D(13,12,21,22) 170.8526 -DE/DX = 0.0 ! ! D45 D(14,12,21,22) 52.658 -DE/DX = 0.0 ! ! 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 6 days 12 hours 33 minutes 21.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 21:03:23 2018.