Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208630/Gau-34589.inp" -scrdir="/scratch/8208630/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34594. 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 26-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-ts092.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.11455 0.58914 1.76633 1 0.49712 1.45714 2.02022 1 0.77506 -0.26669 2.3534 1 2.15152 0.81429 2.03837 6 1.03839 0.3008 0.26647 6 -0.36102 -0.18036 -0.25724 1 0.29313 -0.98474 -1.11372 6 -1.33439 0.7288 -0.97768 1 -2.0804 0.10063 -1.47577 1 -0.79126 1.25745 -1.76719 6 -2.05615 1.73297 -0.05608 1 -1.35228 2.41375 0.43569 1 -2.75503 2.3403 -0.64251 1 -2.62621 1.21286 0.72018 6 1.57987 1.46871 -0.56576 1 1.61914 1.21326 -1.62782 1 0.97412 2.37187 -0.43649 1 2.59884 1.68886 -0.23102 8 1.85254 -0.88188 0.05365 8 1.48513 -1.34517 -1.24871 8 -0.9066 -0.98024 0.73983 8 -2.1034 -1.65274 0.24608 1 -1.81259 -2.57927 0.34357 Add virtual bond connecting atoms C6 and H7 Dist= 2.54D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5292 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5698 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5329 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3448 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5143 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3898 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2526 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0944 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5423 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.096 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0946 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0931 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4303 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4589 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7423 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2557 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4124 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7767 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.3489 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.2362 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 115.4305 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7916 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 105.6345 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.55 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 101.6169 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.0629 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.8323 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 123.2117 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 106.6796 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 111.6409 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 107.6739 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 115.7553 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 134.7204 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 108.0527 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 108.3142 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 114.0433 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.6808 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.0545 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.4143 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.8435 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 109.845 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.9852 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.7864 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.1488 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.1002 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.2318 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 111.6452 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 108.418 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1046 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.0962 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.2322 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.6755 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.0445 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 110.153 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 99.1701 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -66.8971 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.0146 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.2805 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.004 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -177.0843 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -57.3794 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.1644 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.9238 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 62.7811 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -143.9285 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 101.4687 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -36.121 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 87.0411 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -27.5617 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -165.1514 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -30.1999 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -144.8026 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 77.6076 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 174.0336 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -63.8296 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 55.3091 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.0385 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 67.0983 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.763 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 56.9684 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.1052 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.7561 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 164.7213 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 43.8727 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -74.4412 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) 10.7465 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 135.8232 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -96.0751 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 164.1286 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) 48.9215 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) -74.4448 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 61.9415 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -53.2656 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) -176.632 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -61.7048 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) -176.9119 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) 59.7217 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -170.3854 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -77.2882 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 48.4074 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) 14.7791 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 61.4598 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -178.9004 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -59.4156 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.6701 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -58.0302 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.4546 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.7609 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 58.8789 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 178.3637 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) -34.3573 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 118.7776 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114553 0.589142 1.766332 2 1 0 0.497116 1.457144 2.020219 3 1 0 0.775064 -0.266693 2.353405 4 1 0 2.151525 0.814289 2.038365 5 6 0 1.038387 0.300803 0.266471 6 6 0 -0.361024 -0.180357 -0.257239 7 1 0 0.293132 -0.984744 -1.113715 8 6 0 -1.334387 0.728798 -0.977680 9 1 0 -2.080399 0.100631 -1.475769 10 1 0 -0.791261 1.257450 -1.767186 11 6 0 -2.056151 1.732974 -0.056077 12 1 0 -1.352282 2.413751 0.435686 13 1 0 -2.755029 2.340297 -0.642509 14 1 0 -2.626211 1.212861 0.720181 15 6 0 1.579871 1.468714 -0.565756 16 1 0 1.619137 1.213259 -1.627820 17 1 0 0.974115 2.371873 -0.436491 18 1 0 2.598844 1.688857 -0.231016 19 8 0 1.852538 -0.881876 0.053651 20 8 0 1.485132 -1.345166 -1.248711 21 8 0 -0.906601 -0.980239 0.739827 22 8 0 -2.103401 -1.652739 0.246078 23 1 0 -1.812592 -2.579271 0.343574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095041 0.000000 3 H 1.091953 1.777606 0.000000 4 H 1.095447 1.775010 1.778319 0.000000 5 C 1.529223 2.169270 2.178689 2.154612 0.000000 6 C 2.619980 2.933365 2.848440 3.545705 1.569757 7 H 3.383271 3.978187 3.573343 4.077469 2.028041 8 C 3.680545 3.587797 4.066560 4.610360 2.713144 9 H 4.577945 4.550345 4.790738 5.546857 3.578030 10 H 4.069952 4.005525 4.664296 4.831004 2.898025 11 C 3.831826 3.302463 4.221380 4.789072 3.425101 12 H 3.344412 2.616508 3.922758 4.171753 3.195071 13 H 4.882901 4.294942 5.313516 5.795693 4.401793 14 H 3.934053 3.391894 4.052798 4.972246 3.803548 15 C 2.535508 2.803526 3.490108 2.745270 1.532913 16 H 3.487749 3.824474 4.330458 3.726060 2.181326 17 H 2.837302 2.664523 3.845149 3.152344 2.188062 18 H 2.720642 3.088529 3.718814 2.472863 2.146908 19 O 2.375246 3.342989 2.613096 2.627824 1.451504 20 O 3.601300 4.417581 3.826557 3.989009 2.281353 21 O 2.757124 3.090414 2.437371 3.776065 2.376576 22 O 4.206237 4.425114 3.827207 5.234779 3.699672 23 H 4.542165 4.943535 4.010412 5.486601 4.053252 6 7 8 9 10 6 C 0.000000 7 H 1.344808 0.000000 8 C 1.514277 2.367182 0.000000 9 H 2.126034 2.634914 1.095089 0.000000 10 H 2.128928 2.574950 1.094431 1.756426 0.000000 11 C 2.564129 3.744826 1.542292 2.163483 2.180359 12 H 2.862190 4.081397 2.199316 3.087772 2.550377 13 H 3.497626 4.535330 2.174280 2.483053 2.508753 14 H 2.833281 4.088423 2.187660 2.521341 3.091282 15 C 2.565481 2.824077 3.034808 4.012150 2.666521 16 H 2.782390 2.617978 3.062791 3.866216 2.414828 17 H 2.885932 3.491310 2.884747 3.945719 2.475730 18 H 3.500781 3.639177 4.116980 5.095801 3.746831 19 O 2.342784 1.950659 3.716774 4.332717 3.857698 20 O 2.397517 1.252594 3.510623 3.854205 3.496340 21 O 1.389822 2.207940 2.460414 2.730375 3.362390 22 O 2.336047 2.835247 2.785801 2.457558 3.774141 23 H 2.867545 3.016667 3.594122 3.250170 4.496538 11 12 13 14 15 11 C 0.000000 12 H 1.095774 0.000000 13 H 1.095981 1.770762 0.000000 14 H 1.094560 1.773688 1.773310 0.000000 15 C 3.681068 3.239368 4.422319 4.405703 0.000000 16 H 4.030908 3.811636 4.623244 4.851401 1.093059 17 H 3.120163 2.484868 3.734964 3.955192 1.095147 18 H 4.658490 4.072022 5.409035 5.332218 1.094906 19 O 4.703970 4.612806 5.665396 4.989126 2.446076 20 O 4.841282 5.001757 5.650583 5.227158 2.897123 21 O 3.052287 3.436612 4.043946 2.786958 3.726186 22 O 3.399497 4.139622 4.142287 2.951231 4.895818 23 H 4.337568 5.015041 5.105164 3.896675 5.359279 16 17 18 19 20 16 H 0.000000 17 H 1.782612 0.000000 18 H 1.771181 1.774394 0.000000 19 O 2.696555 3.405694 2.691965 0.000000 20 O 2.589830 3.838909 3.388415 1.430305 0.000000 21 O 4.098358 4.019636 4.511624 2.844883 3.131747 22 O 5.057937 5.112192 5.788350 4.034936 3.899560 23 H 5.481463 5.734812 6.165050 4.049492 3.864372 21 22 23 21 O 0.000000 22 O 1.458895 0.000000 23 H 1.880090 0.975980 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114553 0.589142 1.766332 2 1 0 0.497116 1.457144 2.020219 3 1 0 0.775064 -0.266693 2.353405 4 1 0 2.151525 0.814289 2.038365 5 6 0 1.038387 0.300803 0.266471 6 6 0 -0.361024 -0.180357 -0.257239 7 1 0 0.293132 -0.984744 -1.113715 8 6 0 -1.334387 0.728798 -0.977680 9 1 0 -2.080399 0.100632 -1.475769 10 1 0 -0.791261 1.257450 -1.767186 11 6 0 -2.056151 1.732975 -0.056077 12 1 0 -1.352281 2.413751 0.435686 13 1 0 -2.755028 2.340298 -0.642509 14 1 0 -2.626211 1.212862 0.720181 15 6 0 1.579871 1.468714 -0.565756 16 1 0 1.619137 1.213259 -1.627820 17 1 0 0.974116 2.371873 -0.436491 18 1 0 2.598844 1.688857 -0.231016 19 8 0 1.852538 -0.881876 0.053651 20 8 0 1.485132 -1.345166 -1.248711 21 8 0 -0.906601 -0.980239 0.739827 22 8 0 -2.103401 -1.652738 0.246078 23 1 0 -1.812593 -2.579270 0.343574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5682790 1.0985501 0.9104403 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 617.1057832619 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 617.0896095247 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.73D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.128404584 A.U. after 20 cycles NFock= 20 Conv=0.59D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7601, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12116152D+03 **** Warning!!: The largest beta MO coefficient is 0.12136055D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.20D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-02 2.58D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.13D-04 4.89D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.25D-05 5.63D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.03D-07 6.14D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.44D-09 5.11D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.98D-11 4.98D-07. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 5.59D-13 7.08D-08. 13 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.10D-15 6.79D-09. 6 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-14 5.32D-09. 6 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-14 6.44D-09. 2 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 4.59D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 544 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35441 -19.33662 -19.30500 -19.29954 -10.37833 Alpha occ. eigenvalues -- -10.37230 -10.30713 -10.29261 -10.28831 -10.28689 Alpha occ. eigenvalues -- -1.25756 -1.21660 -1.05768 -0.97967 -0.90487 Alpha occ. eigenvalues -- -0.86518 -0.80211 -0.79150 -0.72895 -0.65929 Alpha occ. eigenvalues -- -0.63271 -0.62212 -0.60049 -0.56594 -0.55164 Alpha occ. eigenvalues -- -0.54645 -0.53264 -0.51210 -0.49860 -0.48809 Alpha occ. eigenvalues -- -0.48138 -0.47318 -0.46570 -0.45193 -0.44825 Alpha occ. eigenvalues -- -0.43875 -0.42183 -0.41651 -0.39776 -0.33225 Alpha occ. eigenvalues -- -0.31040 Alpha virt. eigenvalues -- 0.02669 0.03235 0.03573 0.04003 0.04935 Alpha virt. eigenvalues -- 0.05381 0.05644 0.05776 0.06248 0.06822 Alpha virt. eigenvalues -- 0.07576 0.07855 0.08218 0.08463 0.09824 Alpha virt. eigenvalues -- 0.10660 0.10951 0.11433 0.11707 0.12157 Alpha virt. eigenvalues -- 0.12330 0.12713 0.13445 0.13960 0.14226 Alpha virt. eigenvalues -- 0.14261 0.14588 0.15069 0.15433 0.15677 Alpha virt. eigenvalues -- 0.16225 0.16692 0.16868 0.17860 0.17923 Alpha virt. eigenvalues -- 0.18209 0.19114 0.19790 0.20012 0.20810 Alpha virt. eigenvalues -- 0.21249 0.21992 0.22306 0.22897 0.23298 Alpha virt. eigenvalues -- 0.23549 0.23804 0.24328 0.24766 0.25554 Alpha virt. eigenvalues -- 0.25967 0.26137 0.26337 0.27115 0.27420 Alpha virt. eigenvalues -- 0.28080 0.28621 0.29207 0.29769 0.29853 Alpha virt. eigenvalues -- 0.30388 0.30495 0.31102 0.31887 0.32612 Alpha virt. eigenvalues -- 0.32916 0.33283 0.33534 0.33875 0.34184 Alpha virt. eigenvalues -- 0.34906 0.35220 0.35553 0.36448 0.36700 Alpha virt. eigenvalues -- 0.37350 0.37823 0.37856 0.38451 0.38746 Alpha virt. eigenvalues -- 0.38832 0.39391 0.40208 0.40286 0.41086 Alpha virt. eigenvalues -- 0.41162 0.41564 0.42327 0.42756 0.43044 Alpha virt. eigenvalues -- 0.43316 0.43774 0.43993 0.44219 0.44759 Alpha virt. eigenvalues -- 0.45318 0.45622 0.45833 0.46120 0.47115 Alpha virt. eigenvalues -- 0.47377 0.48009 0.48800 0.49165 0.49493 Alpha virt. eigenvalues -- 0.49693 0.50435 0.50781 0.51319 0.51964 Alpha virt. eigenvalues -- 0.52751 0.52979 0.53945 0.53993 0.54521 Alpha virt. eigenvalues -- 0.54661 0.55513 0.56057 0.56895 0.57083 Alpha virt. eigenvalues -- 0.57770 0.58113 0.58448 0.58586 0.59340 Alpha virt. eigenvalues -- 0.59988 0.60431 0.61252 0.61720 0.62119 Alpha virt. eigenvalues -- 0.62557 0.62654 0.63507 0.63836 0.65344 Alpha virt. eigenvalues -- 0.66100 0.66316 0.66686 0.67078 0.67617 Alpha virt. eigenvalues -- 0.68527 0.69155 0.70397 0.70925 0.71489 Alpha virt. eigenvalues -- 0.72490 0.73205 0.73739 0.74364 0.74786 Alpha virt. eigenvalues -- 0.76027 0.76252 0.76837 0.77588 0.77953 Alpha virt. eigenvalues -- 0.78702 0.78904 0.79715 0.79744 0.80583 Alpha virt. eigenvalues -- 0.80848 0.81398 0.81954 0.82426 0.83035 Alpha virt. eigenvalues -- 0.83267 0.84461 0.84719 0.85238 0.86692 Alpha virt. eigenvalues -- 0.86729 0.86816 0.87590 0.87748 0.88447 Alpha virt. eigenvalues -- 0.88761 0.90150 0.91130 0.91418 0.91982 Alpha virt. eigenvalues -- 0.92206 0.92808 0.93504 0.93967 0.94873 Alpha virt. eigenvalues -- 0.95357 0.95733 0.96102 0.96342 0.96960 Alpha virt. eigenvalues -- 0.97121 0.98269 0.98743 0.99333 0.99953 Alpha virt. eigenvalues -- 1.00317 1.01347 1.02279 1.02424 1.03247 Alpha virt. eigenvalues -- 1.03730 1.04110 1.04685 1.05039 1.05329 Alpha virt. eigenvalues -- 1.05903 1.06839 1.07645 1.08206 1.08411 Alpha virt. eigenvalues -- 1.08919 1.09820 1.10482 1.11559 1.12396 Alpha virt. eigenvalues -- 1.13086 1.13495 1.13834 1.14797 1.15338 Alpha virt. eigenvalues -- 1.15478 1.15913 1.16320 1.17286 1.17816 Alpha virt. eigenvalues -- 1.18523 1.19474 1.19671 1.20567 1.21438 Alpha virt. eigenvalues -- 1.21828 1.23042 1.23855 1.24864 1.25199 Alpha virt. eigenvalues -- 1.25768 1.26300 1.26465 1.27563 1.28168 Alpha virt. eigenvalues -- 1.29304 1.30045 1.31221 1.31670 1.32319 Alpha virt. eigenvalues -- 1.33363 1.34288 1.34354 1.34712 1.35869 Alpha virt. eigenvalues -- 1.36186 1.36907 1.38127 1.38311 1.38824 Alpha virt. eigenvalues -- 1.40213 1.40836 1.41365 1.42291 1.43639 Alpha virt. eigenvalues -- 1.43870 1.44419 1.45537 1.45943 1.46719 Alpha virt. eigenvalues -- 1.47003 1.47664 1.47977 1.49662 1.50122 Alpha virt. eigenvalues -- 1.50487 1.51248 1.51595 1.52352 1.52664 Alpha virt. eigenvalues -- 1.53835 1.54243 1.55044 1.55176 1.56458 Alpha virt. eigenvalues -- 1.56897 1.57688 1.58582 1.58938 1.59221 Alpha virt. eigenvalues -- 1.59741 1.60494 1.61115 1.61296 1.62145 Alpha virt. eigenvalues -- 1.62974 1.63480 1.64037 1.64491 1.65425 Alpha virt. eigenvalues -- 1.65818 1.66083 1.66915 1.67393 1.67772 Alpha virt. eigenvalues -- 1.69159 1.69627 1.70372 1.71175 1.71612 Alpha virt. eigenvalues -- 1.72563 1.72781 1.73392 1.74527 1.74918 Alpha virt. eigenvalues -- 1.75254 1.76178 1.76828 1.77606 1.78365 Alpha virt. eigenvalues -- 1.78673 1.79856 1.81113 1.82020 1.82110 Alpha virt. eigenvalues -- 1.82497 1.83773 1.84529 1.85342 1.86373 Alpha virt. eigenvalues -- 1.87262 1.88281 1.88669 1.89440 1.90354 Alpha virt. eigenvalues -- 1.90480 1.92501 1.93757 1.94506 1.95488 Alpha virt. eigenvalues -- 1.95661 1.97056 1.97404 1.99386 1.99949 Alpha virt. eigenvalues -- 2.00504 2.00914 2.01712 2.02910 2.03138 Alpha virt. eigenvalues -- 2.04069 2.05226 2.06435 2.08161 2.08620 Alpha virt. eigenvalues -- 2.09114 2.10191 2.11085 2.12245 2.13348 Alpha virt. eigenvalues -- 2.13864 2.14656 2.14831 2.15459 2.17143 Alpha virt. eigenvalues -- 2.18864 2.18992 2.20319 2.20756 2.21821 Alpha virt. eigenvalues -- 2.22883 2.23614 2.24175 2.25117 2.25732 Alpha virt. eigenvalues -- 2.27010 2.27784 2.28568 2.29393 2.30541 Alpha virt. eigenvalues -- 2.31690 2.33239 2.33761 2.35282 2.35569 Alpha virt. eigenvalues -- 2.37211 2.37996 2.38416 2.38889 2.39529 Alpha virt. eigenvalues -- 2.40018 2.40769 2.42974 2.43106 2.45329 Alpha virt. eigenvalues -- 2.46289 2.49498 2.50326 2.50748 2.52754 Alpha virt. eigenvalues -- 2.54425 2.55807 2.56041 2.57273 2.59346 Alpha virt. eigenvalues -- 2.61047 2.62914 2.65141 2.65911 2.65957 Alpha virt. eigenvalues -- 2.69043 2.69094 2.72812 2.73372 2.73920 Alpha virt. eigenvalues -- 2.75557 2.76145 2.77637 2.79147 2.82339 Alpha virt. eigenvalues -- 2.84187 2.86407 2.88016 2.88832 2.91091 Alpha virt. eigenvalues -- 2.91719 2.92544 2.95487 2.97836 2.99257 Alpha virt. eigenvalues -- 3.00144 3.01442 3.02641 3.05420 3.06446 Alpha virt. eigenvalues -- 3.07466 3.12635 3.13193 3.15652 3.17577 Alpha virt. eigenvalues -- 3.19416 3.22058 3.23235 3.23910 3.24990 Alpha virt. eigenvalues -- 3.25450 3.28603 3.29420 3.30869 3.32914 Alpha virt. eigenvalues -- 3.33308 3.34881 3.36897 3.37957 3.39277 Alpha virt. eigenvalues -- 3.40171 3.41082 3.42516 3.44052 3.44450 Alpha virt. eigenvalues -- 3.45472 3.46090 3.47229 3.48735 3.50323 Alpha virt. eigenvalues -- 3.50935 3.51410 3.53247 3.54570 3.55699 Alpha virt. eigenvalues -- 3.56086 3.57563 3.58404 3.59284 3.59943 Alpha virt. eigenvalues -- 3.61023 3.61726 3.62947 3.63765 3.64069 Alpha virt. eigenvalues -- 3.66620 3.68188 3.68566 3.68610 3.70561 Alpha virt. eigenvalues -- 3.71421 3.72344 3.73338 3.74629 3.74939 Alpha virt. eigenvalues -- 3.76861 3.77466 3.78630 3.79469 3.79965 Alpha virt. eigenvalues -- 3.81769 3.82662 3.82823 3.83666 3.85557 Alpha virt. eigenvalues -- 3.86798 3.87659 3.88582 3.90205 3.90781 Alpha virt. eigenvalues -- 3.91777 3.92190 3.93740 3.95343 3.96656 Alpha virt. eigenvalues -- 3.97379 3.98982 3.99474 4.00294 4.02540 Alpha virt. eigenvalues -- 4.02979 4.04551 4.05533 4.06390 4.07537 Alpha virt. eigenvalues -- 4.08599 4.09276 4.09829 4.10531 4.12692 Alpha virt. eigenvalues -- 4.13029 4.15151 4.15691 4.17165 4.17994 Alpha virt. eigenvalues -- 4.18965 4.20304 4.20846 4.21685 4.23206 Alpha virt. eigenvalues -- 4.24559 4.27317 4.27899 4.28968 4.29416 Alpha virt. eigenvalues -- 4.32296 4.33322 4.34068 4.34636 4.36982 Alpha virt. eigenvalues -- 4.38882 4.39754 4.40282 4.43166 4.44525 Alpha virt. eigenvalues -- 4.46022 4.47041 4.47982 4.50342 4.51016 Alpha virt. eigenvalues -- 4.51870 4.52351 4.54320 4.55994 4.57106 Alpha virt. eigenvalues -- 4.57767 4.58547 4.59663 4.61531 4.62092 Alpha virt. eigenvalues -- 4.64388 4.64977 4.65288 4.67590 4.68400 Alpha virt. eigenvalues -- 4.68780 4.70287 4.71214 4.72103 4.73939 Alpha virt. eigenvalues -- 4.75964 4.77287 4.77756 4.79576 4.81624 Alpha virt. eigenvalues -- 4.83077 4.84472 4.87515 4.88123 4.89170 Alpha virt. eigenvalues -- 4.90867 4.91401 4.93036 4.95578 4.96230 Alpha virt. eigenvalues -- 4.98320 5.00185 5.01110 5.02409 5.02962 Alpha virt. eigenvalues -- 5.04688 5.06303 5.08805 5.09656 5.10073 Alpha virt. eigenvalues -- 5.11485 5.12155 5.14037 5.15270 5.16064 Alpha virt. eigenvalues -- 5.18345 5.19266 5.19973 5.22149 5.22405 Alpha virt. eigenvalues -- 5.23857 5.25687 5.28390 5.28866 5.29930 Alpha virt. eigenvalues -- 5.31232 5.32569 5.34378 5.35954 5.38293 Alpha virt. eigenvalues -- 5.39941 5.40796 5.42821 5.44217 5.45302 Alpha virt. eigenvalues -- 5.46418 5.48428 5.49004 5.52820 5.53993 Alpha virt. eigenvalues -- 5.56196 5.58154 5.58853 5.62048 5.65900 Alpha virt. eigenvalues -- 5.66841 5.71243 5.74427 5.80478 5.83125 Alpha virt. eigenvalues -- 5.85268 5.87976 5.89139 5.93054 5.93671 Alpha virt. eigenvalues -- 5.95246 5.95893 5.96766 5.99140 6.02081 Alpha virt. eigenvalues -- 6.03382 6.04303 6.07936 6.09651 6.12076 Alpha virt. eigenvalues -- 6.18624 6.22088 6.22820 6.30380 6.32325 Alpha virt. eigenvalues -- 6.35483 6.39064 6.45138 6.52727 6.53322 Alpha virt. eigenvalues -- 6.54210 6.57090 6.59327 6.61595 6.63805 Alpha virt. eigenvalues -- 6.65142 6.66379 6.67123 6.69772 6.71858 Alpha virt. eigenvalues -- 6.73490 6.75744 6.77747 6.79106 6.80151 Alpha virt. eigenvalues -- 6.81374 6.83519 6.85814 6.89754 6.92672 Alpha virt. eigenvalues -- 6.94134 6.96662 6.98911 6.99991 7.01824 Alpha virt. eigenvalues -- 7.05568 7.09870 7.12415 7.13037 7.16167 Alpha virt. eigenvalues -- 7.21577 7.22209 7.26672 7.32747 7.37576 Alpha virt. eigenvalues -- 7.38402 7.46701 7.52205 7.55910 7.61675 Alpha virt. eigenvalues -- 7.69186 7.70236 7.84230 7.94093 8.00922 Alpha virt. eigenvalues -- 8.16268 8.33903 8.41544 14.21163 15.17464 Alpha virt. eigenvalues -- 15.69605 15.93556 16.94378 17.39510 17.76260 Alpha virt. eigenvalues -- 17.92318 19.11909 19.63286 Beta occ. eigenvalues -- -19.35133 -19.33640 -19.30436 -19.28871 -10.37243 Beta occ. eigenvalues -- -10.37140 -10.30711 -10.29196 -10.28823 -10.28688 Beta occ. eigenvalues -- -1.25223 -1.20517 -1.05203 -0.96299 -0.89814 Beta occ. eigenvalues -- -0.86101 -0.80056 -0.78116 -0.72511 -0.65261 Beta occ. eigenvalues -- -0.62924 -0.60322 -0.58986 -0.56146 -0.54573 Beta occ. eigenvalues -- -0.54341 -0.52981 -0.50171 -0.49131 -0.48452 Beta occ. eigenvalues -- -0.47982 -0.46944 -0.46250 -0.44693 -0.44299 Beta occ. eigenvalues -- -0.42169 -0.41247 -0.40948 -0.38298 -0.31772 Beta virt. eigenvalues -- -0.05180 0.02727 0.03308 0.03616 0.04058 Beta virt. eigenvalues -- 0.04997 0.05452 0.05678 0.05826 0.06351 Beta virt. eigenvalues -- 0.07053 0.07615 0.07888 0.08285 0.08512 Beta virt. eigenvalues -- 0.10000 0.10791 0.11060 0.11463 0.11783 Beta virt. eigenvalues -- 0.12209 0.12364 0.12891 0.13793 0.14026 Beta virt. eigenvalues -- 0.14284 0.14317 0.14657 0.15118 0.15549 Beta virt. eigenvalues -- 0.15718 0.16263 0.16750 0.16956 0.17921 Beta virt. eigenvalues -- 0.17952 0.18281 0.19158 0.20029 0.20162 Beta virt. eigenvalues -- 0.21020 0.21418 0.22170 0.22562 0.23135 Beta virt. eigenvalues -- 0.23470 0.23748 0.23908 0.24488 0.24950 Beta virt. eigenvalues -- 0.25663 0.26244 0.26282 0.26851 0.27235 Beta virt. eigenvalues -- 0.27483 0.28153 0.28688 0.29349 0.29860 Beta virt. eigenvalues -- 0.30081 0.30441 0.30582 0.31573 0.32002 Beta virt. eigenvalues -- 0.32788 0.33012 0.33443 0.33769 0.34025 Beta virt. eigenvalues -- 0.34363 0.35024 0.35366 0.35625 0.36519 Beta virt. eigenvalues -- 0.36836 0.37418 0.37922 0.38115 0.38665 Beta virt. eigenvalues -- 0.38844 0.38911 0.39510 0.40296 0.40393 Beta virt. eigenvalues -- 0.41233 0.41264 0.41670 0.42401 0.42879 Beta virt. eigenvalues -- 0.43097 0.43425 0.43851 0.44096 0.44278 Beta virt. eigenvalues -- 0.44877 0.45388 0.45824 0.45965 0.46321 Beta virt. eigenvalues -- 0.47170 0.47448 0.48124 0.48851 0.49222 Beta virt. eigenvalues -- 0.49628 0.49803 0.50546 0.50948 0.51391 Beta virt. eigenvalues -- 0.52009 0.52828 0.53227 0.54057 0.54116 Beta virt. eigenvalues -- 0.54693 0.54768 0.55545 0.56106 0.56931 Beta virt. eigenvalues -- 0.57116 0.57876 0.58215 0.58663 0.58672 Beta virt. eigenvalues -- 0.59406 0.60088 0.60493 0.61347 0.61790 Beta virt. eigenvalues -- 0.62197 0.62619 0.62709 0.63605 0.63973 Beta virt. eigenvalues -- 0.65425 0.66224 0.66359 0.66750 0.67121 Beta virt. eigenvalues -- 0.67731 0.68570 0.69257 0.70476 0.71019 Beta virt. eigenvalues -- 0.71620 0.72677 0.73292 0.73807 0.74460 Beta virt. eigenvalues -- 0.74940 0.76089 0.76302 0.76961 0.77661 Beta virt. eigenvalues -- 0.78019 0.78902 0.78978 0.79787 0.79831 Beta virt. eigenvalues -- 0.80644 0.80937 0.81462 0.82019 0.82493 Beta virt. eigenvalues -- 0.83099 0.83342 0.84547 0.84792 0.85378 Beta virt. eigenvalues -- 0.86741 0.86783 0.86879 0.87638 0.87862 Beta virt. eigenvalues -- 0.88565 0.88844 0.90174 0.91204 0.91510 Beta virt. eigenvalues -- 0.92057 0.92287 0.92879 0.93553 0.93996 Beta virt. eigenvalues -- 0.94925 0.95485 0.95791 0.96280 0.96430 Beta virt. eigenvalues -- 0.97072 0.97218 0.98371 0.98815 0.99510 Beta virt. eigenvalues -- 1.00066 1.00355 1.01471 1.02345 1.02503 Beta virt. eigenvalues -- 1.03373 1.03789 1.04184 1.04767 1.05233 Beta virt. eigenvalues -- 1.05573 1.05958 1.06914 1.07679 1.08299 Beta virt. eigenvalues -- 1.08519 1.08978 1.09897 1.10519 1.11693 Beta virt. eigenvalues -- 1.12541 1.13175 1.13635 1.13929 1.14865 Beta virt. eigenvalues -- 1.15446 1.15539 1.15950 1.16404 1.17376 Beta virt. eigenvalues -- 1.17926 1.18565 1.19520 1.19799 1.20639 Beta virt. eigenvalues -- 1.21560 1.21920 1.23185 1.23909 1.24930 Beta virt. eigenvalues -- 1.25253 1.25860 1.26375 1.26605 1.27628 Beta virt. eigenvalues -- 1.28224 1.29382 1.30079 1.31243 1.31738 Beta virt. eigenvalues -- 1.32358 1.33458 1.34383 1.34450 1.34803 Beta virt. eigenvalues -- 1.35935 1.36257 1.37009 1.38207 1.38374 Beta virt. eigenvalues -- 1.38894 1.40282 1.41001 1.41443 1.42392 Beta virt. eigenvalues -- 1.43742 1.43932 1.44474 1.45671 1.46089 Beta virt. eigenvalues -- 1.46842 1.47158 1.47779 1.48062 1.49744 Beta virt. eigenvalues -- 1.50261 1.50605 1.51358 1.51649 1.52439 Beta virt. eigenvalues -- 1.52766 1.53948 1.54317 1.55133 1.55312 Beta virt. eigenvalues -- 1.56532 1.57019 1.57760 1.58666 1.59059 Beta virt. eigenvalues -- 1.59292 1.59874 1.60550 1.61227 1.61406 Beta virt. eigenvalues -- 1.62196 1.63066 1.63669 1.64181 1.64639 Beta virt. eigenvalues -- 1.65509 1.65903 1.66165 1.67019 1.67473 Beta virt. eigenvalues -- 1.67893 1.69265 1.69741 1.70548 1.71302 Beta virt. eigenvalues -- 1.71787 1.72661 1.72946 1.73484 1.74644 Beta virt. eigenvalues -- 1.75025 1.75357 1.76390 1.76952 1.77839 Beta virt. eigenvalues -- 1.78416 1.78884 1.79988 1.81340 1.82175 Beta virt. eigenvalues -- 1.82385 1.82601 1.84004 1.84599 1.85467 Beta virt. eigenvalues -- 1.86475 1.87355 1.88381 1.88854 1.89576 Beta virt. eigenvalues -- 1.90598 1.90776 1.92562 1.93837 1.94588 Beta virt. eigenvalues -- 1.95662 1.95902 1.97300 1.97623 1.99502 Beta virt. eigenvalues -- 2.00079 2.00639 2.01084 2.01847 2.02973 Beta virt. eigenvalues -- 2.03351 2.04246 2.05313 2.06547 2.08246 Beta virt. eigenvalues -- 2.08785 2.09236 2.10371 2.11297 2.12425 Beta virt. eigenvalues -- 2.13515 2.14084 2.14809 2.15004 2.15610 Beta virt. eigenvalues -- 2.17357 2.19056 2.19291 2.20506 2.20836 Beta virt. eigenvalues -- 2.21986 2.23034 2.23689 2.24346 2.25223 Beta virt. eigenvalues -- 2.25941 2.27305 2.27868 2.28691 2.29607 Beta virt. eigenvalues -- 2.30681 2.31863 2.33388 2.34033 2.35520 Beta virt. eigenvalues -- 2.35798 2.37424 2.38102 2.38737 2.39007 Beta virt. eigenvalues -- 2.39917 2.40366 2.40978 2.43225 2.43382 Beta virt. eigenvalues -- 2.45480 2.46604 2.49716 2.50551 2.51085 Beta virt. eigenvalues -- 2.52980 2.54665 2.56083 2.56314 2.57466 Beta virt. eigenvalues -- 2.59562 2.61351 2.63195 2.65431 2.66148 Beta virt. eigenvalues -- 2.66238 2.69190 2.69365 2.73105 2.73589 Beta virt. eigenvalues -- 2.74256 2.75878 2.76302 2.77893 2.79424 Beta virt. eigenvalues -- 2.82526 2.84435 2.86696 2.88203 2.89031 Beta virt. eigenvalues -- 2.91542 2.92074 2.92801 2.95732 2.98056 Beta virt. eigenvalues -- 2.99638 3.00390 3.01732 3.03181 3.05836 Beta virt. eigenvalues -- 3.06705 3.07828 3.12804 3.13466 3.15887 Beta virt. eigenvalues -- 3.17908 3.19685 3.22290 3.23568 3.24119 Beta virt. eigenvalues -- 3.25215 3.25630 3.29023 3.29593 3.31324 Beta virt. eigenvalues -- 3.33144 3.33542 3.35132 3.37175 3.38146 Beta virt. eigenvalues -- 3.39491 3.40344 3.41407 3.42708 3.44288 Beta virt. eigenvalues -- 3.44777 3.45656 3.46247 3.47479 3.48899 Beta virt. eigenvalues -- 3.50463 3.51140 3.51704 3.53592 3.54747 Beta virt. eigenvalues -- 3.55895 3.56443 3.57807 3.58950 3.59505 Beta virt. eigenvalues -- 3.60158 3.61197 3.61964 3.63069 3.63908 Beta virt. eigenvalues -- 3.64247 3.66875 3.68394 3.68767 3.68914 Beta virt. eigenvalues -- 3.70688 3.71609 3.72466 3.73528 3.74785 Beta virt. eigenvalues -- 3.75073 3.77032 3.77816 3.78789 3.79744 Beta virt. eigenvalues -- 3.80261 3.81946 3.82926 3.83079 3.83818 Beta virt. eigenvalues -- 3.85729 3.86953 3.88075 3.88960 3.90358 Beta virt. eigenvalues -- 3.91072 3.92036 3.92448 3.94070 3.95600 Beta virt. eigenvalues -- 3.96871 3.97759 3.99313 3.99739 4.00552 Beta virt. eigenvalues -- 4.02726 4.03395 4.04870 4.05718 4.06599 Beta virt. eigenvalues -- 4.07701 4.08768 4.09593 4.09982 4.10689 Beta virt. eigenvalues -- 4.13006 4.13289 4.15423 4.16050 4.17357 Beta virt. eigenvalues -- 4.18214 4.19180 4.20664 4.20983 4.21832 Beta virt. eigenvalues -- 4.23364 4.24703 4.27439 4.28197 4.29388 Beta virt. eigenvalues -- 4.29819 4.32526 4.33737 4.34387 4.34911 Beta virt. eigenvalues -- 4.37294 4.39115 4.40126 4.40579 4.43400 Beta virt. eigenvalues -- 4.44689 4.46162 4.47330 4.48283 4.50752 Beta virt. eigenvalues -- 4.51379 4.52166 4.52550 4.54511 4.56203 Beta virt. eigenvalues -- 4.57336 4.57985 4.58780 4.59887 4.61815 Beta virt. eigenvalues -- 4.62225 4.64508 4.65107 4.65413 4.67768 Beta virt. eigenvalues -- 4.68593 4.68923 4.70423 4.71477 4.72299 Beta virt. eigenvalues -- 4.74085 4.76211 4.77463 4.77851 4.79684 Beta virt. eigenvalues -- 4.81650 4.83349 4.84640 4.87786 4.88274 Beta virt. eigenvalues -- 4.89235 4.91002 4.91555 4.93160 4.95764 Beta virt. eigenvalues -- 4.96482 4.98316 5.00346 5.01311 5.02502 Beta virt. eigenvalues -- 5.03160 5.04844 5.06398 5.08940 5.09919 Beta virt. eigenvalues -- 5.10278 5.11746 5.12212 5.14119 5.15434 Beta virt. eigenvalues -- 5.16189 5.18481 5.19449 5.20104 5.22327 Beta virt. eigenvalues -- 5.22503 5.24049 5.25893 5.28530 5.29007 Beta virt. eigenvalues -- 5.30110 5.31365 5.32654 5.34511 5.36000 Beta virt. eigenvalues -- 5.38513 5.40076 5.40949 5.42965 5.44336 Beta virt. eigenvalues -- 5.45485 5.46721 5.48618 5.49130 5.53020 Beta virt. eigenvalues -- 5.54074 5.56284 5.58276 5.58982 5.62181 Beta virt. eigenvalues -- 5.66134 5.67271 5.71496 5.74833 5.80600 Beta virt. eigenvalues -- 5.83264 5.85473 5.88112 5.89347 5.93471 Beta virt. eigenvalues -- 5.93804 5.95627 5.96061 5.96918 5.99382 Beta virt. eigenvalues -- 6.02275 6.03516 6.04628 6.08117 6.09863 Beta virt. eigenvalues -- 6.12359 6.18751 6.22547 6.23886 6.30951 Beta virt. eigenvalues -- 6.32760 6.35645 6.39327 6.45249 6.53307 Beta virt. eigenvalues -- 6.53486 6.54943 6.57321 6.60006 6.61810 Beta virt. eigenvalues -- 6.64259 6.66010 6.66756 6.67429 6.70703 Beta virt. eigenvalues -- 6.72533 6.73868 6.75969 6.78093 6.79377 Beta virt. eigenvalues -- 6.80466 6.82590 6.84516 6.86245 6.89978 Beta virt. eigenvalues -- 6.93547 6.94344 6.97101 6.99334 7.00988 Beta virt. eigenvalues -- 7.02567 7.06412 7.11066 7.13555 7.14052 Beta virt. eigenvalues -- 7.17171 7.22436 7.23744 7.27470 7.34079 Beta virt. eigenvalues -- 7.38460 7.39163 7.47484 7.52798 7.56836 Beta virt. eigenvalues -- 7.62265 7.70170 7.71689 7.84748 7.94866 Beta virt. eigenvalues -- 8.02728 8.16462 8.34139 8.42020 14.22529 Beta virt. eigenvalues -- 15.17604 15.69687 15.93911 16.94822 17.39682 Beta virt. eigenvalues -- 17.76362 17.92398 19.12088 19.63605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.919751 0.312785 0.466049 0.528343 -0.503375 -0.356717 2 H 0.312785 0.462588 -0.067189 -0.019764 -0.096446 0.066672 3 H 0.466049 -0.067189 0.431232 0.031215 -0.028826 -0.099420 4 H 0.528343 -0.019764 0.031215 0.421066 -0.138401 -0.039064 5 C -0.503375 -0.096446 -0.028826 -0.138401 7.890497 -0.891847 6 C -0.356717 0.066672 -0.099420 -0.039064 -0.891847 7.281343 7 H 0.034615 0.006998 -0.009664 -0.000060 -0.194631 0.267335 8 C -0.019622 -0.014582 -0.003568 0.003084 -0.097668 -0.365343 9 H 0.000987 -0.003154 0.000665 0.000072 -0.036116 -0.172227 10 H -0.005863 0.002951 -0.001094 0.000162 0.035373 0.031732 11 C 0.023573 0.014290 0.000585 0.003766 -0.094442 0.033617 12 H -0.005019 -0.005019 -0.000946 -0.000612 0.042865 -0.040695 13 H 0.002973 0.001245 0.000175 0.000187 -0.021913 0.004863 14 H 0.004911 0.001738 -0.000850 0.000329 -0.007169 -0.020241 15 C -0.158940 -0.020963 0.006543 -0.048633 -0.615432 0.011303 16 H 0.032185 -0.006079 0.006138 0.004827 0.057164 -0.118629 17 H -0.021289 -0.012715 0.002446 -0.001084 0.053427 0.018084 18 H -0.045451 0.015092 -0.008907 -0.022822 -0.270090 0.034005 19 O 0.030503 0.012844 0.011268 0.012389 -0.954847 0.367238 20 O -0.001920 0.002160 -0.001567 -0.002166 0.026031 -0.225920 21 O 0.054198 0.015458 0.021751 -0.000140 -0.057035 -0.412823 22 O -0.009449 -0.007741 0.000600 0.000087 0.020081 -0.151010 23 H -0.002065 0.000095 -0.001309 -0.000198 -0.001104 -0.026058 7 8 9 10 11 12 1 C 0.034615 -0.019622 0.000987 -0.005863 0.023573 -0.005019 2 H 0.006998 -0.014582 -0.003154 0.002951 0.014290 -0.005019 3 H -0.009664 -0.003568 0.000665 -0.001094 0.000585 -0.000946 4 H -0.000060 0.003084 0.000072 0.000162 0.003766 -0.000612 5 C -0.194631 -0.097668 -0.036116 0.035373 -0.094442 0.042865 6 C 0.267335 -0.365343 -0.172227 0.031732 0.033617 -0.040695 7 H 0.629577 -0.051480 -0.053622 -0.028873 0.019732 -0.000083 8 C -0.051480 5.971497 0.514050 0.271598 0.020405 0.046381 9 H -0.053622 0.514050 0.819049 -0.192315 -0.118574 0.017246 10 H -0.028873 0.271598 -0.192315 0.775142 -0.034426 -0.027238 11 C 0.019732 0.020405 -0.118574 -0.034426 5.899872 0.304488 12 H -0.000083 0.046381 0.017246 -0.027238 0.304488 0.403650 13 H 0.001347 -0.057900 -0.010435 -0.007495 0.476685 -0.035271 14 H 0.000272 0.005730 -0.016015 0.012319 0.395164 -0.000404 15 C -0.084726 0.036306 0.029473 0.000461 -0.030721 0.000834 16 H -0.033850 0.010084 0.003140 -0.012476 -0.000486 0.000551 17 H -0.004543 -0.010302 0.007862 -0.029592 0.000387 0.004087 18 H 0.004845 0.006069 -0.000711 0.011681 -0.003461 -0.001685 19 O 0.056663 -0.004006 0.001818 0.004195 0.006692 -0.001529 20 O 0.036822 0.024860 -0.000940 0.003256 0.001727 -0.000630 21 O -0.004308 0.051279 0.039583 -0.007116 0.012577 0.000847 22 O 0.036834 -0.043704 -0.079235 0.024854 0.006696 -0.000657 23 H 0.023654 0.015042 0.001689 -0.001459 -0.006357 -0.000183 13 14 15 16 17 18 1 C 0.002973 0.004911 -0.158940 0.032185 -0.021289 -0.045451 2 H 0.001245 0.001738 -0.020963 -0.006079 -0.012715 0.015092 3 H 0.000175 -0.000850 0.006543 0.006138 0.002446 -0.008907 4 H 0.000187 0.000329 -0.048633 0.004827 -0.001084 -0.022822 5 C -0.021913 -0.007169 -0.615432 0.057164 0.053427 -0.270090 6 C 0.004863 -0.020241 0.011303 -0.118629 0.018084 0.034005 7 H 0.001347 0.000272 -0.084726 -0.033850 -0.004543 0.004845 8 C -0.057900 0.005730 0.036306 0.010084 -0.010302 0.006069 9 H -0.010435 -0.016015 0.029473 0.003140 0.007862 -0.000711 10 H -0.007495 0.012319 0.000461 -0.012476 -0.029592 0.011681 11 C 0.476685 0.395164 -0.030721 -0.000486 0.000387 -0.003461 12 H -0.035271 -0.000404 0.000834 0.000551 0.004087 -0.001685 13 H 0.420198 0.002864 -0.001657 -0.000733 0.000697 -0.000119 14 H 0.002864 0.367108 -0.001733 0.000112 -0.001183 0.000079 15 C -0.001657 -0.001733 6.886362 0.360192 0.292592 0.614837 16 H -0.000733 0.000112 0.360192 0.451475 -0.009890 -0.070990 17 H 0.000697 -0.001183 0.292592 -0.009890 0.436333 -0.043285 18 H -0.000119 0.000079 0.614837 -0.070990 -0.043285 0.607577 19 O 0.000776 0.000116 0.107324 -0.025131 -0.009397 0.040249 20 O 0.000250 0.000385 -0.008860 0.000353 -0.005308 0.006400 21 O 0.001532 0.018487 0.008403 -0.000203 0.001576 0.002432 22 O -0.000930 0.002760 -0.001947 -0.000078 -0.000768 0.000089 23 H -0.000227 -0.000148 -0.000190 -0.000481 0.000079 0.000088 19 20 21 22 23 1 C 0.030503 -0.001920 0.054198 -0.009449 -0.002065 2 H 0.012844 0.002160 0.015458 -0.007741 0.000095 3 H 0.011268 -0.001567 0.021751 0.000600 -0.001309 4 H 0.012389 -0.002166 -0.000140 0.000087 -0.000198 5 C -0.954847 0.026031 -0.057035 0.020081 -0.001104 6 C 0.367238 -0.225920 -0.412823 -0.151010 -0.026058 7 H 0.056663 0.036822 -0.004308 0.036834 0.023654 8 C -0.004006 0.024860 0.051279 -0.043704 0.015042 9 H 0.001818 -0.000940 0.039583 -0.079235 0.001689 10 H 0.004195 0.003256 -0.007116 0.024854 -0.001459 11 C 0.006692 0.001727 0.012577 0.006696 -0.006357 12 H -0.001529 -0.000630 0.000847 -0.000657 -0.000183 13 H 0.000776 0.000250 0.001532 -0.000930 -0.000227 14 H 0.000116 0.000385 0.018487 0.002760 -0.000148 15 C 0.107324 -0.008860 0.008403 -0.001947 -0.000190 16 H -0.025131 0.000353 -0.000203 -0.000078 -0.000481 17 H -0.009397 -0.005308 0.001576 -0.000768 0.000079 18 H 0.040249 0.006400 0.002432 0.000089 0.000088 19 O 9.146925 -0.150566 0.017144 0.002258 -0.000858 20 O -0.150566 8.830136 0.017158 0.008243 -0.001339 21 O 0.017144 0.017158 8.951012 -0.206551 0.047639 22 O 0.002258 0.008243 -0.206551 8.578637 0.150247 23 H -0.000858 -0.001339 0.047639 0.150247 0.642165 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.070771 -0.019005 0.008402 0.016322 -0.046588 -0.072420 2 H -0.019005 0.010773 -0.002348 -0.004857 0.010151 0.007728 3 H 0.008402 -0.002348 -0.000014 0.001599 -0.006463 -0.007607 4 H 0.016322 -0.004857 0.001599 0.005652 -0.011629 -0.010264 5 C -0.046588 0.010151 -0.006463 -0.011629 0.081634 -0.078131 6 C -0.072420 0.007728 -0.007607 -0.010264 -0.078131 1.123216 7 H -0.004439 0.000025 -0.001059 0.000091 -0.033170 0.065166 8 C 0.012138 -0.001243 0.001019 0.000609 0.026070 -0.096798 9 H 0.001045 0.000056 0.000059 0.000025 0.004892 -0.033449 10 H 0.002016 -0.000170 0.000143 0.000137 -0.004408 -0.011788 11 C -0.001215 0.000588 -0.000423 0.000032 -0.005954 0.016320 12 H -0.003218 0.000913 -0.000312 -0.000316 0.001112 0.004053 13 H 0.000472 -0.000048 0.000046 0.000038 -0.000386 -0.000650 14 H -0.000862 0.000068 -0.000101 -0.000072 0.000379 0.003823 15 C 0.009304 -0.001790 0.001293 0.001482 0.005951 -0.038276 16 H 0.004357 -0.000383 0.000272 0.000331 -0.002476 -0.017091 17 H -0.003870 0.001255 -0.000262 -0.000855 0.003746 0.003522 18 H 0.002422 -0.000782 0.000464 0.001164 -0.004119 -0.002833 19 O 0.001992 0.000452 -0.000311 0.001095 -0.006832 0.018857 20 O 0.012440 -0.001175 0.001949 0.000573 0.045990 -0.177111 21 O 0.011904 -0.001461 0.001027 0.002015 0.011300 -0.100186 22 O 0.005142 -0.000732 0.001003 0.000324 0.005237 -0.042370 23 H -0.000587 -0.000008 -0.000071 -0.000017 -0.000562 0.007036 7 8 9 10 11 12 1 C -0.004439 0.012138 0.001045 0.002016 -0.001215 -0.003218 2 H 0.000025 -0.001243 0.000056 -0.000170 0.000588 0.000913 3 H -0.001059 0.001019 0.000059 0.000143 -0.000423 -0.000312 4 H 0.000091 0.000609 0.000025 0.000137 0.000032 -0.000316 5 C -0.033170 0.026070 0.004892 -0.004408 -0.005954 0.001112 6 C 0.065166 -0.096798 -0.033449 -0.011788 0.016320 0.004053 7 H -0.077621 0.010116 -0.000868 0.003441 -0.002044 -0.000685 8 C 0.010116 0.007392 0.018003 -0.001028 -0.010246 -0.002911 9 H -0.000868 0.018003 0.019366 0.001502 -0.006252 -0.000861 10 H 0.003441 -0.001028 0.001502 -0.001320 0.000188 -0.001055 11 C -0.002044 -0.010246 -0.006252 0.000188 0.051680 -0.002043 12 H -0.000685 -0.002911 -0.000861 -0.001055 -0.002043 0.006065 13 H 0.000072 -0.001052 -0.000436 0.000662 0.004742 -0.003247 14 H 0.000073 -0.002484 -0.002069 0.000416 -0.001268 0.002278 15 C -0.001149 0.004519 0.000444 0.001659 -0.000594 -0.001339 16 H -0.001057 0.001504 0.000340 0.001559 -0.000319 -0.000392 17 H -0.000252 -0.001583 -0.000120 0.000688 0.000105 0.001070 18 H 0.000291 0.000329 0.000054 -0.000304 -0.000008 -0.000184 19 O 0.003919 -0.001760 -0.000460 -0.000133 0.000587 0.000132 20 O -0.057366 0.009938 0.001751 0.001926 -0.001547 -0.000591 21 O -0.000579 -0.005645 -0.000535 0.001059 0.002185 0.001570 22 O -0.001844 0.016171 0.004208 0.000079 -0.002895 -0.001261 23 H 0.000235 -0.002123 -0.000298 -0.000065 0.000188 0.000070 13 14 15 16 17 18 1 C 0.000472 -0.000862 0.009304 0.004357 -0.003870 0.002422 2 H -0.000048 0.000068 -0.001790 -0.000383 0.001255 -0.000782 3 H 0.000046 -0.000101 0.001293 0.000272 -0.000262 0.000464 4 H 0.000038 -0.000072 0.001482 0.000331 -0.000855 0.001164 5 C -0.000386 0.000379 0.005951 -0.002476 0.003746 -0.004119 6 C -0.000650 0.003823 -0.038276 -0.017091 0.003522 -0.002833 7 H 0.000072 0.000073 -0.001149 -0.001057 -0.000252 0.000291 8 C -0.001052 -0.002484 0.004519 0.001504 -0.001583 0.000329 9 H -0.000436 -0.002069 0.000444 0.000340 -0.000120 0.000054 10 H 0.000662 0.000416 0.001659 0.001559 0.000688 -0.000304 11 C 0.004742 -0.001268 -0.000594 -0.000319 0.000105 -0.000008 12 H -0.003247 0.002278 -0.001339 -0.000392 0.001070 -0.000184 13 H 0.004690 -0.002010 0.000416 0.000083 -0.000286 0.000048 14 H -0.002010 -0.000541 -0.000151 -0.000046 0.000191 -0.000030 15 C 0.000416 -0.000151 -0.000832 0.004546 -0.001869 -0.000274 16 H 0.000083 -0.000046 0.004546 0.004015 -0.003371 0.001741 17 H -0.000286 0.000191 -0.001869 -0.003371 0.001985 0.001331 18 H 0.000048 -0.000030 -0.000274 0.001741 0.001331 -0.001018 19 O -0.000031 -0.000001 -0.001834 0.001639 -0.000218 -0.000053 20 O 0.000213 -0.000187 0.007618 0.003560 -0.000597 0.000209 21 O -0.000651 -0.000021 0.003464 0.001338 -0.000289 0.000159 22 O 0.000428 -0.000757 0.001256 0.000281 -0.000108 0.000039 23 H -0.000040 0.000068 -0.000111 -0.000032 0.000015 -0.000012 19 20 21 22 23 1 C 0.001992 0.012440 0.011904 0.005142 -0.000587 2 H 0.000452 -0.001175 -0.001461 -0.000732 -0.000008 3 H -0.000311 0.001949 0.001027 0.001003 -0.000071 4 H 0.001095 0.000573 0.002015 0.000324 -0.000017 5 C -0.006832 0.045990 0.011300 0.005237 -0.000562 6 C 0.018857 -0.177111 -0.100186 -0.042370 0.007036 7 H 0.003919 -0.057366 -0.000579 -0.001844 0.000235 8 C -0.001760 0.009938 -0.005645 0.016171 -0.002123 9 H -0.000460 0.001751 -0.000535 0.004208 -0.000298 10 H -0.000133 0.001926 0.001059 0.000079 -0.000065 11 C 0.000587 -0.001547 0.002185 -0.002895 0.000188 12 H 0.000132 -0.000591 0.001570 -0.001261 0.000070 13 H -0.000031 0.000213 -0.000651 0.000428 -0.000040 14 H -0.000001 -0.000187 -0.000021 -0.000757 0.000068 15 C -0.001834 0.007618 0.003464 0.001256 -0.000111 16 H 0.001639 0.003560 0.001338 0.000281 -0.000032 17 H -0.000218 -0.000597 -0.000289 -0.000108 0.000015 18 H -0.000053 0.000209 0.000159 0.000039 -0.000012 19 O 0.023354 -0.026056 -0.005454 -0.002253 0.000417 20 O -0.026056 0.571841 0.018321 0.005936 -0.001493 21 O -0.005454 0.018321 0.171500 -0.017347 0.002570 22 O -0.002253 0.005936 -0.017347 0.030624 -0.004145 23 H 0.000417 -0.001493 0.002570 -0.004145 0.002464 Mulliken charges and spin densities: 1 2 1 C -1.281161 0.006522 2 H 0.338735 -0.001992 3 H 0.244672 -0.001696 4 H 0.267417 0.003481 5 C 1.883905 -0.004256 6 C 0.803802 0.560747 7 H 0.347147 -0.098706 8 C -0.308210 -0.019064 9 H 0.247710 0.006397 10 H 0.174222 -0.004797 11 C -0.931790 0.041806 12 H 0.299023 -0.001153 13 H 0.222888 0.003071 14 H 0.235369 -0.003303 15 C -1.380828 -0.006268 16 H 0.352806 0.000397 17 H 0.331788 0.000229 18 H 0.124078 -0.001364 19 O -0.672069 0.007050 20 O -0.558565 0.416142 21 O -0.572900 0.096242 22 O -0.329316 -0.002984 23 H 0.161279 0.003498 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.430338 0.006315 5 C 1.883905 -0.004256 6 C 0.803802 0.560747 8 C 0.113722 -0.017464 11 C -0.174511 0.040421 15 C -0.572157 -0.007006 19 O -0.672069 0.007050 20 O -0.211418 0.317437 21 O -0.572900 0.096242 22 O -0.168037 0.000514 APT charges: 1 1 C -2.300833 2 H 0.546392 3 H 0.507463 4 H 0.836521 5 C 1.571358 6 C -0.002564 7 H 0.563156 8 C -0.846253 9 H 0.733831 10 H 0.498366 11 C -2.125654 12 H 0.458395 13 H 0.904963 14 H 0.494617 15 C -2.488241 16 H 0.635111 17 H 0.610059 18 H 0.685354 19 O -0.345762 20 O -0.555972 21 O -0.257180 22 O -0.838558 23 H 0.715432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.410456 5 C 1.571358 6 C -0.002564 8 C 0.385944 11 C -0.267680 15 C -0.557717 19 O -0.345762 20 O 0.007184 21 O -0.257180 22 O -0.123126 Electronic spatial extent (au): = 1509.6338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2020 Y= 1.9335 Z= 0.4546 Tot= 2.9655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9033 YY= -57.0056 ZZ= -61.8649 XY= 6.4939 XZ= 3.8316 YZ= -1.8967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3120 YY= 4.5857 ZZ= -0.2736 XY= 6.4939 XZ= 3.8316 YZ= -1.8967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7140 YYY= -36.1330 ZZZ= 1.7480 XYY= -18.4769 XXY= 3.4291 XXZ= 2.0794 XZZ= -1.8813 YZZ= -2.4526 YYZ= 4.6529 XYZ= -1.0857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -944.3373 YYYY= -539.6806 ZZZZ= -379.8360 XXXY= 23.2445 XXXZ= 6.7756 YYYX= 56.1506 YYYZ= -14.3787 ZZZX= -1.7936 ZZZY= -5.2468 XXYY= -242.5930 XXZZ= -220.1103 YYZZ= -166.8297 XXYZ= -5.5250 YYXZ= -0.8297 ZZXY= 6.0353 N-N= 6.170896095247D+02 E-N=-2.491781548360D+03 KE= 5.336459431509D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.328 -1.481 105.134 -2.231 5.393 105.074 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00186 2.09548 0.74772 0.69898 2 H(1) 0.00013 0.56134 0.20030 0.18724 3 H(1) -0.00017 -0.76514 -0.27302 -0.25522 4 H(1) 0.00088 3.95560 1.41146 1.31945 5 C(13) -0.01494 -16.79743 -5.99374 -5.60302 6 C(13) 0.05932 66.68914 23.79634 22.24510 7 H(1) -0.01696 -75.81474 -27.05258 -25.28907 8 C(13) 0.00206 2.31033 0.82438 0.77064 9 H(1) 0.00482 21.56218 7.69392 7.19237 10 H(1) 0.00009 0.41119 0.14672 0.13716 11 C(13) 0.02301 25.86570 9.22952 8.62787 12 H(1) -0.00054 -2.41608 -0.86212 -0.80592 13 H(1) 0.00145 6.45964 2.30496 2.15470 14 H(1) -0.00063 -2.81055 -1.00287 -0.93750 15 C(13) -0.00024 -0.27167 -0.09694 -0.09062 16 H(1) -0.00011 -0.50006 -0.17844 -0.16680 17 H(1) 0.00004 0.17284 0.06167 0.05765 18 H(1) 0.00006 0.27699 0.09884 0.09239 19 O(17) 0.03782 -22.92429 -8.17996 -7.64672 20 O(17) 0.03765 -22.82188 -8.14341 -7.61256 21 O(17) 0.02268 -13.74554 -4.90475 -4.58502 22 O(17) 0.02528 -15.32363 -5.46785 -5.11141 23 H(1) 0.00088 3.94834 1.40886 1.31702 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004187 -0.006348 0.010534 2 Atom -0.002518 0.000067 0.002451 3 Atom -0.001722 -0.003951 0.005674 4 Atom 0.000462 -0.001641 0.001179 5 Atom 0.024817 -0.011447 -0.013369 6 Atom -0.271610 0.146922 0.124688 7 Atom 0.078219 -0.032847 -0.045372 8 Atom 0.001417 0.016478 -0.017895 9 Atom 0.008903 -0.007391 -0.001512 10 Atom -0.005917 0.004394 0.001523 11 Atom 0.001731 0.006532 -0.008263 12 Atom -0.002256 0.005356 -0.003100 13 Atom 0.000411 0.000410 -0.000821 14 Atom 0.002259 -0.000709 -0.001550 15 Atom 0.000680 0.003658 -0.004338 16 Atom -0.001309 0.005338 -0.004029 17 Atom -0.001769 0.005579 -0.003810 18 Atom 0.000620 0.002102 -0.002723 19 Atom 0.069558 0.055869 -0.125427 20 Atom 1.724207 -0.879248 -0.844959 21 Atom 0.111443 -0.036674 -0.074769 22 Atom -0.051503 0.030430 0.021072 23 Atom -0.000121 0.004059 -0.003938 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001265 0.007398 0.002870 2 Atom 0.000973 0.001313 0.005117 3 Atom 0.000607 0.003270 0.000817 4 Atom 0.001566 0.002267 0.002143 5 Atom -0.017964 0.005854 0.004405 6 Atom -0.159941 -0.154465 0.472140 7 Atom -0.102336 -0.075084 0.060967 8 Atom -0.026385 0.006662 -0.005701 9 Atom -0.003118 0.009415 -0.001325 10 Atom -0.004579 0.002054 -0.009089 11 Atom -0.030156 -0.021860 0.023171 12 Atom -0.001907 0.000439 0.004683 13 Atom -0.004926 0.001765 -0.001400 14 Atom -0.004060 -0.004932 0.000058 15 Atom 0.005304 -0.002711 -0.000195 16 Atom 0.003951 -0.003017 -0.003709 17 Atom 0.002935 -0.000342 -0.000260 18 Atom 0.003551 0.000346 0.001070 19 Atom 0.130595 -0.064556 -0.062499 20 Atom -0.364826 -0.406228 0.067539 21 Atom -0.335222 -0.306221 0.257943 22 Atom 0.017969 0.026062 0.042569 23 Atom 0.005921 -0.000410 -0.001126 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -0.976 -0.348 -0.326 0.9217 -0.1456 -0.3595 1 C(13) Bbb -0.0068 -0.915 -0.327 -0.305 0.0783 0.9777 -0.1951 Bcc 0.0141 1.891 0.675 0.631 0.3799 0.1517 0.9125 Baa -0.0040 -2.133 -0.761 -0.711 0.0438 0.7782 -0.6264 2 H(1) Bbb -0.0028 -1.495 -0.533 -0.499 0.9840 -0.1420 -0.1076 Bcc 0.0068 3.627 1.294 1.210 0.1727 0.6117 0.7720 Baa -0.0041 -2.191 -0.782 -0.731 -0.2504 0.9681 0.0028 3 H(1) Bbb -0.0029 -1.544 -0.551 -0.515 0.9007 0.2340 -0.3661 Bcc 0.0070 3.735 1.333 1.246 0.3551 0.0891 0.9306 Baa -0.0028 -1.518 -0.542 -0.506 -0.1601 0.9059 -0.3922 4 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.7971 -0.1157 -0.5926 Bcc 0.0043 2.292 0.818 0.765 0.5822 0.4075 0.7036 Baa -0.0231 -3.093 -1.104 -1.032 0.3509 0.7540 -0.5553 5 C(13) Bbb -0.0095 -1.270 -0.453 -0.424 0.1431 0.5428 0.8276 Bcc 0.0325 4.364 1.557 1.456 0.9254 -0.3699 0.0826 Baa -0.3366 -45.167 -16.117 -15.066 0.0988 0.7118 -0.6954 6 C(13) Bbb -0.3245 -43.544 -15.538 -14.525 0.9677 0.0942 0.2338 Bcc 0.6611 88.711 31.654 29.591 -0.2319 0.6961 0.6795 Baa -0.1034 -55.173 -19.687 -18.404 0.2227 0.8019 -0.5544 7 H(1) Bbb -0.0765 -40.815 -14.564 -13.614 0.5846 0.3452 0.7342 Bcc 0.1799 95.988 34.251 32.018 0.7801 -0.4876 -0.3920 Baa -0.0208 -2.785 -0.994 -0.929 -0.5768 -0.2919 0.7629 8 C(13) Bbb -0.0170 -2.275 -0.812 -0.759 0.5551 0.5452 0.6282 Bcc 0.0377 5.060 1.805 1.688 -0.5993 0.7858 -0.1524 Baa -0.0081 -4.313 -1.539 -1.439 0.3169 0.9090 -0.2707 9 H(1) Bbb -0.0069 -3.669 -1.309 -1.224 -0.4140 0.3894 0.8228 Bcc 0.0150 7.982 2.848 2.662 0.8533 -0.1487 0.4997 Baa -0.0081 -4.334 -1.546 -1.446 0.7852 0.5253 0.3278 10 H(1) Bbb -0.0052 -2.799 -0.999 -0.934 -0.5694 0.4044 0.7157 Bcc 0.0134 7.133 2.545 2.379 -0.2434 0.7487 -0.6166 Baa -0.0262 -3.518 -1.255 -1.173 0.7957 0.5436 0.2673 11 C(13) Bbb -0.0252 -3.379 -1.206 -1.127 0.0832 -0.5352 0.8406 Bcc 0.0514 6.896 2.461 2.300 -0.6000 0.6466 0.4710 Baa -0.0056 -2.997 -1.069 -1.000 -0.3470 -0.4185 0.8393 12 H(1) Bbb -0.0021 -1.104 -0.394 -0.368 0.9246 -0.0028 0.3808 Bcc 0.0077 4.101 1.463 1.368 -0.1570 0.9082 0.3879 Baa -0.0045 -2.420 -0.864 -0.807 0.7175 0.6919 -0.0801 13 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 -0.1606 0.2763 0.9476 Bcc 0.0061 3.236 1.155 1.079 0.6778 -0.6670 0.3094 Baa -0.0061 -3.245 -1.158 -1.082 0.6067 0.4513 0.6544 14 H(1) Bbb -0.0011 -0.582 -0.208 -0.194 0.0659 0.7918 -0.6072 Bcc 0.0072 3.827 1.366 1.277 0.7922 -0.4115 -0.4506 Baa -0.0061 -0.817 -0.292 -0.273 0.5355 -0.2754 0.7984 15 C(13) Bbb -0.0019 -0.249 -0.089 -0.083 -0.5750 0.5735 0.5835 Bcc 0.0079 1.067 0.381 0.356 0.6186 0.7715 -0.1488 Baa -0.0061 -3.259 -1.163 -1.087 0.4471 0.1323 0.8846 16 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.7862 -0.5298 -0.3181 Bcc 0.0089 4.727 1.687 1.577 0.4266 0.8377 -0.3409 Baa -0.0039 -2.067 -0.738 -0.689 0.2135 -0.0394 0.9762 17 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 0.9191 -0.3307 -0.2144 Bcc 0.0066 3.532 1.260 1.178 0.3313 0.9429 -0.0343 Baa -0.0031 -1.636 -0.584 -0.546 0.2762 -0.3731 0.8857 18 H(1) Bbb -0.0021 -1.101 -0.393 -0.367 0.7348 -0.5121 -0.4448 Bcc 0.0051 2.737 0.976 0.913 0.6195 0.7737 0.1327 Baa -0.1490 10.782 3.847 3.597 0.1767 0.1824 0.9672 19 O(17) Bbb -0.0681 4.924 1.757 1.643 -0.6908 0.7229 -0.0102 Bcc 0.2171 -15.706 -5.604 -5.239 0.7011 0.6664 -0.2538 Baa -0.9344 67.612 24.126 22.553 0.0654 0.9164 -0.3949 20 O(17) Bbb -0.9031 65.351 23.319 21.799 0.1924 0.3768 0.9061 Bcc 1.8375 -132.963 -47.444 -44.352 0.9791 -0.1353 -0.1517 Baa -0.3149 22.784 8.130 7.600 0.1318 0.7547 -0.6427 21 O(17) Bbb -0.2986 21.609 7.711 7.208 0.7299 0.3648 0.5781 Bcc 0.6135 -44.393 -15.840 -14.808 0.6707 -0.5453 -0.5028 Baa -0.0601 4.352 1.553 1.452 0.9592 -0.0605 -0.2761 22 O(17) Bbb -0.0159 1.150 0.411 0.384 -0.1562 0.7005 -0.6964 Bcc 0.0760 -5.502 -1.963 -1.835 0.2356 0.7111 0.6624 Baa -0.0045 -2.411 -0.860 -0.804 0.6506 -0.5215 -0.5521 23 H(1) Bbb -0.0038 -2.047 -0.731 -0.683 0.4983 -0.2555 0.8285 Bcc 0.0084 4.459 1.591 1.487 0.5731 0.8141 -0.0937 --------------------------------------------------------------------------------- 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 -0.000904755 0.000210386 -0.001365687 2 1 0.001740203 -0.002792828 -0.001532979 3 1 0.001059065 0.002679156 -0.002440325 4 1 -0.003559878 -0.000821797 -0.001636825 5 6 0.003721444 -0.006137411 -0.002724863 6 6 -0.002967894 -0.000341357 0.009279440 7 1 0.011152529 -0.003165013 -0.002202182 8 6 0.000100173 -0.000016772 0.000028250 9 1 0.002814814 0.001979347 0.001898829 10 1 -0.001262718 -0.001805581 0.002999616 11 6 0.001082501 -0.001025911 -0.000407487 12 1 -0.001638314 -0.002615631 -0.001732297 13 1 0.002959994 -0.002610566 0.002087537 14 1 0.002404561 0.001307177 -0.002765992 15 6 -0.000283308 -0.000840691 0.001047373 16 1 -0.000715199 0.000174779 0.003460007 17 1 0.001221234 -0.003242244 -0.000022438 18 1 -0.003707914 -0.001072676 -0.000834346 19 8 -0.009784547 0.004131536 -0.011428695 20 8 -0.008288767 0.009301780 0.015597672 21 8 -0.009776016 -0.002548655 -0.012348177 22 8 0.017661805 -0.002248545 0.006565658 23 1 -0.003029013 0.011501517 -0.001522089 ------------------------------------------------------------------- Cartesian Forces: Max 0.017661805 RMS 0.005193457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017974647 RMS 0.003640619 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09348 0.00173 0.00205 0.00296 0.00332 Eigenvalues --- 0.00382 0.00553 0.00920 0.01519 0.02609 Eigenvalues --- 0.02938 0.03210 0.03698 0.03825 0.04351 Eigenvalues --- 0.04408 0.04465 0.04531 0.04578 0.04609 Eigenvalues --- 0.06094 0.06399 0.07074 0.07466 0.09236 Eigenvalues --- 0.10910 0.11883 0.11994 0.12077 0.12380 Eigenvalues --- 0.13710 0.13960 0.14224 0.14706 0.14939 Eigenvalues --- 0.15829 0.16584 0.16997 0.17494 0.19755 Eigenvalues --- 0.20936 0.22547 0.24321 0.25368 0.26129 Eigenvalues --- 0.26589 0.27531 0.28751 0.30973 0.31602 Eigenvalues --- 0.32809 0.32980 0.33085 0.33137 0.33271 Eigenvalues --- 0.33379 0.33557 0.33698 0.33777 0.34036 Eigenvalues --- 0.34276 0.42487 0.48298 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.73919 0.59555 0.15658 -0.09977 0.07476 D35 A39 D36 R10 D44 1 -0.06558 0.05963 -0.05851 -0.05836 -0.05706 RFO step: Lambda0=5.983569923D-04 Lambda=-5.29670283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04223043 RMS(Int)= 0.00099333 Iteration 2 RMS(Cart)= 0.00098861 RMS(Int)= 0.00003994 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00003993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06933 -0.00355 0.00000 -0.01107 -0.01107 2.05826 R2 2.06349 -0.00374 0.00000 -0.01066 -0.01066 2.05283 R3 2.07009 -0.00395 0.00000 -0.01116 -0.01116 2.05894 R4 2.88981 -0.00706 0.00000 -0.02037 -0.02037 2.86945 R5 2.96641 -0.01006 0.00000 -0.02395 -0.02389 2.94252 R6 2.89679 -0.00701 0.00000 -0.01853 -0.01853 2.87826 R7 2.74295 -0.01092 0.00000 -0.03532 -0.03530 2.70765 R8 2.54132 -0.00167 0.00000 -0.06694 -0.06690 2.47442 R9 2.86157 -0.00803 0.00000 -0.01775 -0.01775 2.84381 R10 2.62638 -0.01101 0.00000 -0.01668 -0.01668 2.60971 R11 2.36706 -0.01244 0.00000 0.02771 0.02768 2.39474 R12 2.06942 -0.00392 0.00000 -0.01183 -0.01183 2.05759 R13 2.06817 -0.00366 0.00000 -0.01106 -0.01106 2.05712 R14 2.91451 -0.00716 0.00000 -0.02301 -0.02301 2.89150 R15 2.07071 -0.00345 0.00000 -0.01039 -0.01039 2.06033 R16 2.07110 -0.00445 0.00000 -0.01291 -0.01291 2.05819 R17 2.06842 -0.00384 0.00000 -0.01082 -0.01082 2.05760 R18 2.06558 -0.00343 0.00000 -0.00992 -0.00992 2.05566 R19 2.06953 -0.00335 0.00000 -0.01069 -0.01069 2.05883 R20 2.06907 -0.00392 0.00000 -0.01129 -0.01129 2.05778 R21 2.70288 -0.01355 0.00000 -0.07058 -0.07068 2.63220 R22 2.75691 -0.01797 0.00000 -0.07421 -0.07421 2.68270 R23 1.84433 -0.01197 0.00000 -0.02465 -0.02465 1.81969 A1 1.89791 0.00064 0.00000 0.00142 0.00141 1.89932 A2 1.88942 0.00073 0.00000 0.00188 0.00188 1.89130 A3 1.92706 -0.00086 0.00000 -0.00410 -0.00410 1.92296 A4 1.89851 0.00063 0.00000 0.00273 0.00273 1.90124 A5 1.94341 -0.00039 0.00000 -0.00105 -0.00105 1.94236 A6 1.90653 -0.00069 0.00000 -0.00070 -0.00070 1.90583 A7 2.01464 -0.00053 0.00000 -0.00542 -0.00542 2.00922 A8 1.95113 0.00037 0.00000 -0.00363 -0.00369 1.94744 A9 1.84367 0.00038 0.00000 0.01126 0.01121 1.85488 A10 1.94691 -0.00057 0.00000 -0.00230 -0.00234 1.94457 A11 1.77355 0.00020 0.00000 -0.00515 -0.00511 1.76844 A12 1.92096 0.00023 0.00000 0.00697 0.00700 1.92796 A13 1.53296 -0.00077 0.00000 0.00671 0.00677 1.53973 A14 2.15045 -0.00177 0.00000 -0.01941 -0.01941 2.13104 A15 1.86191 0.00134 0.00000 0.00570 0.00553 1.86744 A16 1.94850 0.00083 0.00000 0.00290 0.00286 1.95136 A17 1.87926 -0.00002 0.00000 0.01068 0.01068 1.88994 A18 2.02031 0.00029 0.00000 -0.00099 -0.00107 2.01924 A19 2.35131 -0.00282 0.00000 -0.02175 -0.02175 2.32957 A20 1.88588 0.00114 0.00000 0.00472 0.00476 1.89064 A21 1.89044 0.00099 0.00000 -0.00020 -0.00023 1.89021 A22 1.99043 -0.00425 0.00000 -0.01677 -0.01678 1.97365 A23 1.86193 -0.00046 0.00000 0.00237 0.00234 1.86427 A24 1.90336 0.00162 0.00000 0.00814 0.00815 1.91151 A25 1.92709 0.00117 0.00000 0.00292 0.00285 1.92994 A26 1.95204 -0.00091 0.00000 -0.00398 -0.00399 1.94805 A27 1.91716 -0.00011 0.00000 0.00550 0.00550 1.92266 A28 1.93706 -0.00063 0.00000 -0.00313 -0.00314 1.93392 A29 1.88123 0.00060 0.00000 0.00036 0.00036 1.88159 A30 1.88755 0.00058 0.00000 -0.00077 -0.00079 1.88677 A31 1.88670 0.00056 0.00000 0.00223 0.00223 1.88894 A32 1.94136 -0.00089 0.00000 -0.00289 -0.00290 1.93846 A33 1.94858 -0.00100 0.00000 -0.00568 -0.00569 1.94289 A34 1.89225 -0.00022 0.00000 0.00106 0.00106 1.89331 A35 1.90423 0.00077 0.00000 0.00087 0.00085 1.90509 A36 1.88663 0.00074 0.00000 0.00477 0.00477 1.89141 A37 1.88901 0.00069 0.00000 0.00236 0.00236 1.89137 A38 1.82693 0.00084 0.00000 0.00216 0.00213 1.82906 A39 1.62393 0.00264 0.00000 0.00812 0.00795 1.63188 A40 1.92253 -0.00348 0.00000 0.00228 0.00228 1.92482 A41 1.73084 -0.00073 0.00000 0.02179 0.02179 1.75263 D1 -1.16758 0.00041 0.00000 0.00917 0.00916 -1.15842 D2 1.08236 -0.00053 0.00000 -0.00236 -0.00236 1.08000 D3 -3.11158 0.00019 0.00000 0.01105 0.01107 -3.10051 D4 0.94255 0.00037 0.00000 0.00749 0.00747 0.95002 D5 -3.09070 -0.00056 0.00000 -0.00404 -0.00404 -3.09475 D6 -1.00146 0.00016 0.00000 0.00937 0.00939 -0.99207 D7 3.03974 0.00046 0.00000 0.00977 0.00976 3.04950 D8 -0.99351 -0.00047 0.00000 -0.00176 -0.00176 -0.99527 D9 1.09574 0.00024 0.00000 0.01165 0.01167 1.10741 D10 -2.51203 -0.00025 0.00000 -0.01912 -0.01920 -2.53123 D11 1.77096 -0.00026 0.00000 -0.02237 -0.02236 1.74860 D12 -0.63043 -0.00042 0.00000 -0.00560 -0.00560 -0.63603 D13 1.51915 0.00022 0.00000 -0.00696 -0.00705 1.51211 D14 -0.48104 0.00021 0.00000 -0.01021 -0.01021 -0.49125 D15 -2.88244 0.00004 0.00000 0.00655 0.00656 -2.87588 D16 -0.52709 0.00010 0.00000 -0.01121 -0.01134 -0.53843 D17 -2.52728 0.00009 0.00000 -0.01447 -0.01450 -2.54178 D18 1.35451 -0.00008 0.00000 0.00230 0.00226 1.35677 D19 3.03746 0.00079 0.00000 0.01551 0.01549 3.05295 D20 -1.11404 0.00043 0.00000 0.01056 0.01054 -1.10349 D21 0.96533 0.00054 0.00000 0.01072 0.01070 0.97603 D22 -0.96060 -0.00012 0.00000 0.00285 0.00284 -0.95776 D23 1.17109 -0.00047 0.00000 -0.00211 -0.00210 1.16898 D24 -3.03274 -0.00036 0.00000 -0.00194 -0.00194 -3.03468 D25 0.99429 -0.00006 0.00000 -0.00065 -0.00064 0.99365 D26 3.12597 -0.00041 0.00000 -0.00561 -0.00558 3.12039 D27 -1.07785 -0.00030 0.00000 -0.00544 -0.00542 -1.08327 D28 2.87493 -0.00010 0.00000 0.00927 0.00919 2.88411 D29 0.76572 0.00024 0.00000 0.01305 0.01300 0.77873 D30 -1.29924 0.00069 0.00000 0.01539 0.01539 -1.28385 D31 0.18756 0.00075 0.00000 0.01370 0.01362 0.20119 D32 2.37056 -0.00136 0.00000 -0.00392 -0.00397 2.36659 D33 -1.67683 -0.00041 0.00000 0.00494 0.00489 -1.67194 D34 2.86459 -0.00029 0.00000 0.02291 0.02289 2.88747 D35 0.85384 -0.00086 0.00000 0.01778 0.01777 0.87161 D36 -1.29931 -0.00018 0.00000 0.02573 0.02569 -1.27362 D37 1.08108 0.00107 0.00000 0.02252 0.02252 1.10360 D38 -0.92966 0.00050 0.00000 0.01739 0.01740 -0.91226 D39 -3.08281 0.00118 0.00000 0.02534 0.02532 -3.05749 D40 -1.07695 0.00017 0.00000 0.00626 0.00629 -1.07067 D41 -3.08770 -0.00040 0.00000 0.00113 0.00117 -3.08652 D42 1.04234 0.00028 0.00000 0.00908 0.00909 1.05143 D43 -2.97379 -0.00046 0.00000 -0.01903 -0.01912 -2.99291 D44 -1.34893 -0.00087 0.00000 -0.00638 -0.00633 -1.35526 D45 0.84487 0.00043 0.00000 0.00555 0.00559 0.85046 D46 0.25794 -0.00086 0.00000 -0.00629 -0.00630 0.25164 D47 1.07268 -0.00035 0.00000 0.00098 0.00099 1.07367 D48 -3.12240 -0.00026 0.00000 0.00253 0.00254 -3.11986 D49 -1.03700 -0.00004 0.00000 0.00687 0.00688 -1.03012 D50 -3.10093 -0.00056 0.00000 0.00173 0.00171 -3.09921 D51 -1.01282 -0.00046 0.00000 0.00328 0.00326 -1.00956 D52 1.07258 -0.00024 0.00000 0.00762 0.00760 1.08018 D53 -1.06048 0.00052 0.00000 0.01111 0.01112 -1.04936 D54 1.02763 0.00061 0.00000 0.01266 0.01267 1.04030 D55 3.11303 0.00084 0.00000 0.01700 0.01700 3.13004 D56 -0.59965 -0.00035 0.00000 -0.00759 -0.00748 -0.60713 D57 2.07306 -0.00092 0.00000 -0.10780 -0.10780 1.96526 Item Value Threshold Converged? Maximum Force 0.017975 0.000450 NO RMS Force 0.003641 0.000300 NO Maximum Displacement 0.169919 0.001800 NO RMS Displacement 0.042245 0.001200 NO Predicted change in Energy=-2.444392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077148 0.604895 1.747149 2 1 0 0.446364 1.462876 1.975832 3 1 0 0.744233 -0.242684 2.339473 4 1 0 2.102233 0.848947 2.024173 5 6 0 1.021670 0.295149 0.261667 6 6 0 -0.360240 -0.198047 -0.259567 7 1 0 0.278980 -0.976708 -1.096009 8 6 0 -1.319997 0.717567 -0.970330 9 1 0 -2.077821 0.106901 -1.458533 10 1 0 -0.777383 1.236057 -1.758838 11 6 0 -1.996924 1.720757 -0.034046 12 1 0 -1.270182 2.379726 0.441675 13 1 0 -2.695378 2.342830 -0.592105 14 1 0 -2.550501 1.205814 0.749505 15 6 0 1.548929 1.455284 -0.572568 16 1 0 1.588918 1.192009 -1.627281 17 1 0 0.931649 2.344523 -0.449263 18 1 0 2.558639 1.689511 -0.238813 19 8 0 1.829553 -0.871622 0.064287 20 8 0 1.491619 -1.327284 -1.207857 21 8 0 -0.908400 -0.985979 0.733326 22 8 0 -2.079702 -1.632291 0.258287 23 1 0 -1.783332 -2.548475 0.253657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089182 0.000000 3 H 1.086311 1.769152 0.000000 4 H 1.089543 1.766678 1.770660 0.000000 5 C 1.518446 2.152424 2.164143 2.140266 0.000000 6 C 2.595710 2.899359 2.824334 3.517874 1.557114 7 H 3.349939 3.926296 3.543697 4.048803 2.003121 8 C 3.625424 3.515023 4.017204 4.549283 2.679489 9 H 4.525287 4.472699 4.744581 5.491150 3.549841 10 H 4.016167 3.936593 4.614991 4.770033 2.864321 11 C 3.723940 3.174235 4.123426 4.668984 3.351375 12 H 3.219355 2.478060 3.812682 4.027502 3.103297 13 H 4.767020 4.152006 5.206722 5.665127 4.328783 14 H 3.810018 3.248255 3.934644 4.837362 3.718562 15 C 2.515319 2.776698 3.465634 2.723391 1.523110 16 H 3.463148 3.789621 4.301974 3.703283 2.166623 17 H 2.805655 2.625622 3.808650 3.118477 2.171050 18 H 2.704672 3.068831 3.697703 2.456819 2.134713 19 O 2.361830 3.319202 2.598068 2.622187 1.432825 20 O 3.554878 4.360439 3.783978 3.943963 2.238892 21 O 2.738818 3.062042 2.421445 3.754618 2.364091 22 O 4.145771 4.348682 3.773189 5.173343 3.651513 23 H 4.511830 4.901874 4.006980 5.456631 3.994283 6 7 8 9 10 6 C 0.000000 7 H 1.309409 0.000000 8 C 1.504881 2.333043 0.000000 9 H 2.116742 2.619188 1.088830 0.000000 10 H 2.116241 2.539994 1.088580 1.748232 0.000000 11 C 2.532075 3.685624 1.530114 2.154121 2.167284 12 H 2.822171 4.003751 2.181516 3.070636 2.528456 13 H 3.466916 4.485538 2.162453 2.476177 2.502982 14 H 2.790393 4.021851 2.170336 2.511268 3.071912 15 C 2.544878 2.793089 2.988842 3.969432 2.620501 16 H 2.757194 2.588730 3.019680 3.827651 2.370365 17 H 2.858256 3.445988 2.826377 3.883618 2.421668 18 H 3.476084 3.611143 4.064924 5.048676 3.693932 19 O 2.313824 1.939486 3.676360 4.306282 3.816046 20 O 2.367238 1.267244 3.484684 3.854949 3.467372 21 O 1.380997 2.180923 2.444162 2.714070 3.341480 22 O 2.298212 2.797729 2.758349 2.443822 3.740621 23 H 2.795192 2.923214 3.518502 3.173222 4.402811 11 12 13 14 15 11 C 0.000000 12 H 1.090278 0.000000 13 H 1.089147 1.761035 0.000000 14 H 1.088837 1.764099 1.764571 0.000000 15 C 3.596326 3.135390 4.336157 4.314562 0.000000 16 H 3.959323 3.723668 4.555345 4.773269 1.087811 17 H 3.022917 2.375514 3.629839 3.854747 1.089488 18 H 4.560270 3.949599 5.306254 5.226284 1.088930 19 O 4.622989 4.507998 5.589146 4.895931 2.428750 20 O 4.778945 4.908200 5.601770 5.156218 2.854744 21 O 3.016648 3.397634 4.003876 2.738743 3.701837 22 O 3.366785 4.096979 4.111424 2.918525 4.836363 23 H 4.284243 4.958411 5.046980 3.863819 5.274154 16 17 18 19 20 16 H 0.000000 17 H 1.774266 0.000000 18 H 1.765137 1.766473 0.000000 19 O 2.679157 3.378395 2.680081 0.000000 20 O 2.555821 3.790936 3.343445 1.392902 0.000000 21 O 4.068501 3.984538 4.485941 2.820830 3.105603 22 O 4.999082 5.038245 5.726752 3.987297 3.872589 23 H 5.375986 5.639738 6.087344 3.987560 3.788487 21 22 23 21 O 0.000000 22 O 1.419623 0.000000 23 H 1.853909 0.962938 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068922 0.600827 1.748686 2 1 0 0.442072 1.463332 1.971082 3 1 0 0.726412 -0.243304 2.340464 4 1 0 2.093582 0.838907 2.032400 5 6 0 1.021899 0.288195 0.263516 6 6 0 -0.359454 -0.197269 -0.266381 7 1 0 0.280614 -0.981839 -1.096631 8 6 0 -1.308286 0.722923 -0.985847 9 1 0 -2.066568 0.116062 -1.478067 10 1 0 -0.756821 1.236197 -1.771621 11 6 0 -1.985318 1.732477 -0.056505 12 1 0 -1.257718 2.387812 0.422912 13 1 0 -2.675819 2.357793 -0.620800 14 1 0 -2.547688 1.222808 0.724228 15 6 0 1.562455 1.443100 -0.569467 16 1 0 1.608165 1.177268 -1.623306 17 1 0 0.950050 2.336545 -0.452417 18 1 0 2.571277 1.671577 -0.229110 19 8 0 1.823636 -0.884160 0.074331 20 8 0 1.491732 -1.340426 -1.199183 21 8 0 -0.919632 -0.979498 0.724310 22 8 0 -2.091695 -1.619325 0.242418 23 1 0 -1.801193 -2.537398 0.241837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6004086 1.1312796 0.9331700 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.4746364656 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.4581103767 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002528 0.004200 0.002862 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130738232 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000030865 0.000133894 0.000099137 2 1 -0.000105794 -0.000013000 -0.000058461 3 1 0.000028447 -0.000004486 -0.000002092 4 1 0.000010742 0.000059738 0.000001040 5 6 -0.000345390 0.000694409 0.000405930 6 6 0.000099051 -0.000308562 -0.000401644 7 1 -0.000170480 0.000326943 -0.000059930 8 6 -0.000158036 0.000184359 0.000167349 9 1 -0.000069388 0.000029808 0.000066375 10 1 0.000028496 -0.000096516 -0.000033902 11 6 -0.000110767 0.000185424 -0.000060860 12 1 0.000098564 -0.000023944 0.000023516 13 1 -0.000068057 -0.000002224 0.000026515 14 1 0.000071394 -0.000010374 0.000050605 15 6 0.000112634 0.000008214 -0.000107037 16 1 -0.000053424 0.000036658 0.000000843 17 1 0.000067032 -0.000032323 0.000019941 18 1 0.000020823 0.000012409 -0.000002606 19 8 0.000254408 -0.000349643 0.000436511 20 8 0.000723655 -0.000760008 -0.000903759 21 8 0.001259542 0.001155376 0.000940326 22 8 -0.001740017 -0.000747411 -0.000243358 23 1 0.000077430 -0.000478741 -0.000364439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740017 RMS 0.000409178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002135880 RMS 0.000261044 Search for a saddle point. Step number 2 out of a maximum of 131 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 --- -0.09519 0.00064 0.00180 0.00224 0.00330 Eigenvalues --- 0.00382 0.00553 0.00902 0.01513 0.02613 Eigenvalues --- 0.02933 0.03209 0.03697 0.03814 0.04352 Eigenvalues --- 0.04408 0.04465 0.04527 0.04577 0.04609 Eigenvalues --- 0.06098 0.06401 0.07073 0.07468 0.09228 Eigenvalues --- 0.10909 0.11890 0.11994 0.12087 0.12379 Eigenvalues --- 0.13714 0.13959 0.14222 0.14711 0.14940 Eigenvalues --- 0.15829 0.16580 0.17145 0.17686 0.19755 Eigenvalues --- 0.20938 0.22612 0.24420 0.25399 0.26161 Eigenvalues --- 0.26979 0.27546 0.28837 0.31169 0.31635 Eigenvalues --- 0.32811 0.32995 0.33086 0.33143 0.33297 Eigenvalues --- 0.33378 0.33569 0.33698 0.33797 0.34037 Eigenvalues --- 0.34275 0.42885 0.48376 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.73847 0.59249 0.15833 -0.10130 0.07354 D35 A39 D36 D34 R10 1 -0.06905 0.06457 -0.06284 -0.05952 -0.05871 RFO step: Lambda0=8.422471926D-07 Lambda=-4.62842927D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07497915 RMS(Int)= 0.02508552 Iteration 2 RMS(Cart)= 0.03038060 RMS(Int)= 0.00732953 Iteration 3 RMS(Cart)= 0.01154168 RMS(Int)= 0.00045734 Iteration 4 RMS(Cart)= 0.00043737 RMS(Int)= 0.00011745 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 0.00004 0.00000 -0.00026 -0.00026 2.05800 R2 2.05283 0.00000 0.00000 0.00014 0.00014 2.05297 R3 2.05894 0.00002 0.00000 -0.00023 -0.00023 2.05871 R4 2.86945 0.00007 0.00000 -0.00043 -0.00043 2.86901 R5 2.94252 0.00015 0.00000 -0.00268 -0.00277 2.93974 R6 2.87826 0.00012 0.00000 -0.00015 -0.00015 2.87811 R7 2.70765 0.00076 0.00000 0.00613 0.00613 2.71377 R8 2.47442 0.00050 0.00000 0.02417 0.02402 2.49844 R9 2.84381 0.00018 0.00000 -0.00061 -0.00061 2.84320 R10 2.60971 0.00044 0.00000 0.00617 0.00617 2.61587 R11 2.39474 0.00076 0.00000 -0.01560 -0.01559 2.37915 R12 2.05759 0.00000 0.00000 -0.00081 -0.00081 2.05678 R13 2.05712 -0.00001 0.00000 0.00055 0.00055 2.05767 R14 2.89150 0.00012 0.00000 0.00181 0.00181 2.89331 R15 2.06033 0.00006 0.00000 -0.00050 -0.00050 2.05983 R16 2.05819 0.00003 0.00000 -0.00029 -0.00029 2.05790 R17 2.05760 0.00000 0.00000 0.00038 0.00038 2.05798 R18 2.05566 -0.00001 0.00000 -0.00042 -0.00042 2.05525 R19 2.05883 -0.00006 0.00000 -0.00073 -0.00073 2.05810 R20 2.05778 0.00002 0.00000 -0.00017 -0.00017 2.05761 R21 2.63220 0.00068 0.00000 0.00718 0.00742 2.63963 R22 2.68270 0.00214 0.00000 0.00987 0.00987 2.69257 R23 1.81969 0.00048 0.00000 0.00455 0.00455 1.82423 A1 1.89932 0.00003 0.00000 -0.00112 -0.00113 1.89819 A2 1.89130 0.00004 0.00000 0.00081 0.00082 1.89212 A3 1.92296 -0.00013 0.00000 -0.00321 -0.00322 1.91974 A4 1.90124 0.00000 0.00000 0.00268 0.00268 1.90392 A5 1.94236 0.00002 0.00000 -0.00338 -0.00339 1.93896 A6 1.90583 0.00004 0.00000 0.00437 0.00438 1.91021 A7 2.00922 -0.00011 0.00000 -0.00428 -0.00424 2.00498 A8 1.94744 -0.00006 0.00000 0.00301 0.00293 1.95038 A9 1.85488 0.00014 0.00000 0.00516 0.00532 1.86020 A10 1.94457 0.00014 0.00000 -0.00018 -0.00010 1.94447 A11 1.76844 -0.00005 0.00000 -0.00459 -0.00474 1.76370 A12 1.92796 -0.00005 0.00000 0.00064 0.00056 1.92852 A13 1.53973 0.00001 0.00000 -0.01192 -0.01227 1.52746 A14 2.13104 -0.00013 0.00000 -0.00049 -0.00040 2.13064 A15 1.86744 0.00006 0.00000 -0.00269 -0.00263 1.86482 A16 1.95136 0.00013 0.00000 0.02123 0.02153 1.97289 A17 1.88994 0.00001 0.00000 -0.00531 -0.00545 1.88449 A18 2.01924 -0.00005 0.00000 -0.00254 -0.00266 2.01658 A19 2.32957 0.00026 0.00000 0.00561 0.00482 2.33439 A20 1.89064 0.00004 0.00000 -0.00321 -0.00323 1.88741 A21 1.89021 0.00000 0.00000 0.00372 0.00372 1.89393 A22 1.97365 -0.00008 0.00000 -0.00348 -0.00349 1.97016 A23 1.86427 -0.00001 0.00000 0.00514 0.00514 1.86941 A24 1.91151 0.00003 0.00000 -0.00220 -0.00222 1.90928 A25 1.92994 0.00003 0.00000 0.00052 0.00052 1.93047 A26 1.94805 -0.00012 0.00000 0.00047 0.00047 1.94852 A27 1.92266 0.00009 0.00000 0.00116 0.00116 1.92382 A28 1.93392 -0.00002 0.00000 -0.00170 -0.00170 1.93222 A29 1.88159 0.00004 0.00000 0.00066 0.00066 1.88226 A30 1.88677 0.00001 0.00000 -0.00067 -0.00067 1.88610 A31 1.88894 -0.00001 0.00000 0.00009 0.00009 1.88903 A32 1.93846 0.00002 0.00000 0.00250 0.00250 1.94095 A33 1.94289 0.00000 0.00000 -0.00156 -0.00156 1.94133 A34 1.89331 0.00001 0.00000 -0.00007 -0.00007 1.89324 A35 1.90509 -0.00002 0.00000 -0.00129 -0.00129 1.90380 A36 1.89141 0.00000 0.00000 0.00079 0.00079 1.89220 A37 1.89137 -0.00002 0.00000 -0.00037 -0.00037 1.89100 A38 1.82906 0.00020 0.00000 -0.00063 -0.00099 1.82807 A39 1.63188 -0.00044 0.00000 -0.00031 -0.00057 1.63132 A40 1.92482 0.00028 0.00000 0.00782 0.00782 1.93264 A41 1.75263 0.00035 0.00000 0.01416 0.01416 1.76679 D1 -1.15842 0.00002 0.00000 0.04676 0.04670 -1.11171 D2 1.08000 0.00007 0.00000 0.04550 0.04551 1.12551 D3 -3.10051 0.00006 0.00000 0.05125 0.05128 -3.04923 D4 0.95002 -0.00002 0.00000 0.04095 0.04091 0.99093 D5 -3.09475 0.00003 0.00000 0.03970 0.03972 -3.05503 D6 -0.99207 0.00002 0.00000 0.04545 0.04549 -0.94658 D7 3.04950 0.00002 0.00000 0.04501 0.04496 3.09446 D8 -0.99527 0.00007 0.00000 0.04376 0.04377 -0.95150 D9 1.10741 0.00006 0.00000 0.04951 0.04954 1.15695 D10 -2.53123 -0.00008 0.00000 -0.03661 -0.03644 -2.56767 D11 1.74860 -0.00021 0.00000 -0.05406 -0.05405 1.69455 D12 -0.63603 -0.00005 0.00000 -0.04608 -0.04609 -0.68212 D13 1.51211 -0.00002 0.00000 -0.03695 -0.03678 1.47532 D14 -0.49125 -0.00016 0.00000 -0.05440 -0.05439 -0.54564 D15 -2.87588 0.00000 0.00000 -0.04642 -0.04643 -2.92231 D16 -0.53843 0.00000 0.00000 -0.03511 -0.03481 -0.57324 D17 -2.54178 -0.00013 0.00000 -0.05255 -0.05241 -2.59420 D18 1.35677 0.00003 0.00000 -0.04458 -0.04445 1.31232 D19 3.05295 0.00009 0.00000 0.03563 0.03566 3.08861 D20 -1.10349 0.00009 0.00000 0.03464 0.03467 -1.06882 D21 0.97603 0.00007 0.00000 0.03321 0.03324 1.00927 D22 -0.95776 0.00001 0.00000 0.03216 0.03224 -0.92552 D23 1.16898 0.00000 0.00000 0.03118 0.03126 1.20024 D24 -3.03468 -0.00002 0.00000 0.02975 0.02983 -3.00485 D25 0.99365 -0.00001 0.00000 0.02687 0.02677 1.02042 D26 3.12039 -0.00001 0.00000 0.02589 0.02578 -3.13701 D27 -1.08327 -0.00003 0.00000 0.02446 0.02435 -1.05892 D28 2.88411 0.00003 0.00000 0.01179 0.01184 2.89595 D29 0.77873 0.00012 0.00000 0.01658 0.01661 0.79534 D30 -1.28385 0.00001 0.00000 0.01895 0.01900 -1.26485 D31 0.20119 0.00010 0.00000 0.06741 0.06755 0.26874 D32 2.36659 -0.00001 0.00000 0.06631 0.06635 2.43294 D33 -1.67194 0.00003 0.00000 0.07463 0.07472 -1.59721 D34 2.88747 0.00014 0.00000 0.08402 0.08391 2.97138 D35 0.87161 0.00013 0.00000 0.07771 0.07761 0.94922 D36 -1.27362 0.00015 0.00000 0.07670 0.07660 -1.19702 D37 1.10360 0.00010 0.00000 0.08432 0.08442 1.18802 D38 -0.91226 0.00009 0.00000 0.07801 0.07811 -0.83414 D39 -3.05749 0.00011 0.00000 0.07700 0.07711 -2.98038 D40 -1.07067 0.00001 0.00000 0.07546 0.07545 -0.99521 D41 -3.08652 0.00000 0.00000 0.06915 0.06915 -3.01738 D42 1.05143 0.00002 0.00000 0.06813 0.06814 1.11957 D43 -2.99291 -0.00005 0.00000 0.07008 0.07024 -2.92266 D44 -1.35526 -0.00001 0.00000 0.05425 0.05406 -1.30120 D45 0.85046 0.00014 0.00000 0.07645 0.07648 0.92693 D46 0.25164 -0.00007 0.00000 -0.06053 -0.06049 0.19116 D47 1.07367 -0.00004 0.00000 0.05732 0.05732 1.13099 D48 -3.11986 0.00000 0.00000 0.05924 0.05923 -3.06062 D49 -1.03012 0.00004 0.00000 0.05902 0.05901 -0.97111 D50 -3.09921 -0.00002 0.00000 0.04933 0.04933 -3.04988 D51 -1.00956 0.00002 0.00000 0.05124 0.05125 -0.95831 D52 1.08018 0.00006 0.00000 0.05102 0.05103 1.13121 D53 -1.04936 0.00000 0.00000 0.05458 0.05458 -0.99478 D54 1.04030 0.00004 0.00000 0.05650 0.05649 1.09679 D55 3.13004 0.00008 0.00000 0.05627 0.05627 -3.09688 D56 -0.60713 0.00007 0.00000 0.01568 0.01579 -0.59133 D57 1.96526 -0.00057 0.00000 -0.47014 -0.47014 1.49512 Item Value Threshold Converged? Maximum Force 0.002136 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.718173 0.001800 NO RMS Displacement 0.099061 0.001200 NO Predicted change in Energy=-3.195369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031857 0.650560 1.753102 2 1 0 0.367411 1.491424 1.946694 3 1 0 0.720332 -0.189518 2.367474 4 1 0 2.044085 0.940418 2.032776 5 6 0 0.998200 0.291185 0.278416 6 6 0 -0.380430 -0.206911 -0.242462 7 1 0 0.282241 -0.987889 -1.078489 8 6 0 -1.350868 0.709604 -0.936680 9 1 0 -2.150773 0.101779 -1.355384 10 1 0 -0.839690 1.185836 -1.771868 11 6 0 -1.949445 1.762538 -0.000081 12 1 0 -1.189239 2.451096 0.368844 13 1 0 -2.703519 2.347694 -0.524366 14 1 0 -2.422120 1.289304 0.859355 15 6 0 1.546905 1.416213 -0.589262 16 1 0 1.568247 1.129483 -1.638157 17 1 0 0.954170 2.323352 -0.480157 18 1 0 2.565543 1.632045 -0.270889 19 8 0 1.794323 -0.894407 0.127250 20 8 0 1.478443 -1.374710 -1.145802 21 8 0 -0.920048 -1.005388 0.751228 22 8 0 -2.039673 -1.736149 0.258662 23 1 0 -1.605876 -2.507802 -0.126384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089045 0.000000 3 H 1.086384 1.768382 0.000000 4 H 1.089423 1.766991 1.772314 0.000000 5 C 1.518217 2.149796 2.161585 2.143165 0.000000 6 C 2.590769 2.869845 2.832621 3.517292 1.555646 7 H 3.356240 3.912286 3.564264 4.062319 1.997453 8 C 3.593855 3.446385 4.001965 4.516265 2.677621 9 H 4.482519 4.379050 4.710389 5.457085 3.552634 10 H 4.026739 3.921503 4.632431 4.780346 2.895152 11 C 3.632947 3.038298 4.067376 4.555949 3.306214 12 H 3.176691 2.415313 3.822803 3.937665 3.075432 13 H 4.692564 4.033602 5.150042 5.573074 4.310037 14 H 3.624463 3.000773 3.786336 4.630943 3.610031 15 C 2.517572 2.797845 3.464661 2.710840 1.523033 16 H 3.466659 3.797916 4.301605 3.706470 2.168167 17 H 2.791364 2.631729 3.805023 3.068429 2.169580 18 H 2.722508 3.125578 3.699169 2.461126 2.134527 19 O 2.368896 3.322445 2.582426 2.657064 1.436067 20 O 3.564380 4.360350 3.784511 3.972798 2.243711 21 O 2.748791 3.052993 2.443102 3.770228 2.363119 22 O 4.167016 4.365860 3.802208 5.195052 3.652280 23 H 4.523865 4.917858 4.123714 5.465749 3.844399 6 7 8 9 10 6 C 0.000000 7 H 1.322120 0.000000 8 C 1.504556 2.359796 0.000000 9 H 2.113764 2.680224 1.088399 0.000000 10 H 2.118902 2.542555 1.088871 1.751451 0.000000 11 C 2.529680 3.702463 1.531071 2.153021 2.168726 12 H 2.844796 4.010816 2.182501 3.068681 2.511119 13 H 3.464422 4.510868 2.164025 2.457693 2.525873 14 H 2.760644 4.031676 2.170109 2.527630 3.072153 15 C 2.543505 2.760149 3.002846 3.998437 2.673475 16 H 2.744313 2.539745 3.031435 3.868753 2.412305 17 H 2.870520 3.431299 2.850578 3.916897 2.486040 18 H 3.472941 3.567876 4.078290 5.075577 3.748019 19 O 2.310603 1.936217 3.687414 4.330632 3.856434 20 O 2.373856 1.258993 3.520384 3.923666 3.510284 21 O 1.384259 2.189445 2.444553 2.679238 3.342744 22 O 2.311446 2.781932 2.808025 2.448564 3.755131 23 H 2.609462 2.604155 3.327659 2.935518 4.115534 11 12 13 14 15 11 C 0.000000 12 H 1.090014 0.000000 13 H 1.088995 1.761125 0.000000 14 H 1.089037 1.763620 1.764669 0.000000 15 C 3.562518 3.078219 4.351778 4.227026 0.000000 16 H 3.931693 3.657656 4.579580 4.710216 1.087590 17 H 2.995991 2.308966 3.658037 3.776623 1.089101 18 H 4.524984 3.895958 5.323478 5.125593 1.088838 19 O 4.592533 4.489142 5.582688 4.804473 2.431783 20 O 4.785960 4.903822 5.633053 5.131474 2.846695 21 O 3.047218 3.487974 4.006378 2.744726 3.707684 22 O 3.509401 4.274154 4.210891 3.108129 4.849732 23 H 4.285999 5.000950 4.993901 4.006988 5.054916 16 17 18 19 20 16 H 0.000000 17 H 1.772958 0.000000 18 H 1.765386 1.765848 0.000000 19 O 2.695163 3.380647 2.671377 0.000000 20 O 2.553715 3.793891 3.314790 1.396830 0.000000 21 O 4.056902 4.013666 4.488889 2.787378 3.080241 22 O 4.982656 5.097892 5.730023 3.927508 3.805299 23 H 5.058691 5.478964 5.878771 3.772098 3.440369 21 22 23 21 O 0.000000 22 O 1.424848 0.000000 23 H 1.870243 0.965343 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038809 0.705835 1.713741 2 1 0 0.378462 1.555091 1.883223 3 1 0 0.721783 -0.115651 2.350048 4 1 0 2.052057 0.997878 1.987386 5 6 0 1.005855 0.306815 0.249269 6 6 0 -0.374461 -0.198010 -0.260547 7 1 0 0.285557 -1.004802 -1.073852 8 6 0 -1.338835 0.704409 -0.981180 9 1 0 -2.141192 0.089644 -1.384787 10 1 0 -0.823686 1.155163 -1.827987 11 6 0 -1.933504 1.785442 -0.074584 12 1 0 -1.170332 2.479767 0.277002 13 1 0 -2.683562 2.360105 -0.615958 14 1 0 -2.410177 1.338142 0.796454 15 6 0 1.562004 1.405042 -0.647517 16 1 0 1.583682 1.089890 -1.688220 17 1 0 0.973865 2.317885 -0.564151 18 1 0 2.581203 1.624103 -0.333171 19 8 0 1.795986 -0.886575 0.131786 20 8 0 1.479822 -1.399541 -1.128389 21 8 0 -0.920026 -0.966444 0.753377 22 8 0 -2.042615 -1.704431 0.278657 23 1 0 -1.612213 -2.488486 -0.084522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5640530 1.1609708 0.9325326 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.5693082897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.5525310979 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.016350 -0.000881 -0.001060 Ang= 1.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130292394 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000048544 -0.000269195 -0.000022787 2 1 0.000129323 0.000050500 0.000058987 3 1 -0.000000414 -0.000051421 0.000059906 4 1 0.000049882 -0.000119912 0.000017267 5 6 0.000410438 -0.001066855 -0.000625268 6 6 -0.001519778 0.000510043 0.002036310 7 1 0.000583107 -0.000843315 0.000059408 8 6 0.000283436 -0.000050797 -0.000134799 9 1 -0.000076506 0.000067984 -0.000358509 10 1 -0.000087456 0.000145496 -0.000095185 11 6 -0.000066940 -0.000141201 0.000120671 12 1 -0.000121881 0.000026695 -0.000030535 13 1 0.000027976 0.000034769 -0.000079495 14 1 -0.000171891 -0.000067388 -0.000082580 15 6 -0.000146373 -0.000035881 0.000038440 16 1 0.000092312 -0.000029436 -0.000083283 17 1 -0.000042279 0.000097255 -0.000047674 18 1 0.000027074 -0.000008636 -0.000012044 19 8 -0.000054258 0.000403741 -0.000955577 20 8 -0.000946463 0.001107071 0.001352940 21 8 -0.000299493 -0.001584733 -0.001602593 22 8 0.001843036 0.002520789 -0.000869507 23 1 0.000038603 -0.000695570 0.001255905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520789 RMS 0.000689444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560710 RMS 0.000442600 Search for a saddle point. Step number 3 out of a maximum of 131 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 --- -0.09508 0.00142 0.00201 0.00319 0.00361 Eigenvalues --- 0.00497 0.00576 0.00978 0.01516 0.02616 Eigenvalues --- 0.02933 0.03209 0.03697 0.03819 0.04352 Eigenvalues --- 0.04408 0.04465 0.04529 0.04578 0.04609 Eigenvalues --- 0.06097 0.06399 0.07073 0.07465 0.09225 Eigenvalues --- 0.10910 0.11889 0.11994 0.12086 0.12379 Eigenvalues --- 0.13713 0.13961 0.14222 0.14710 0.14940 Eigenvalues --- 0.15829 0.16579 0.17156 0.17702 0.19755 Eigenvalues --- 0.20935 0.22619 0.24422 0.25410 0.26176 Eigenvalues --- 0.27013 0.27548 0.28837 0.31185 0.31635 Eigenvalues --- 0.32811 0.32996 0.33086 0.33143 0.33297 Eigenvalues --- 0.33378 0.33569 0.33698 0.33797 0.34037 Eigenvalues --- 0.34275 0.43032 0.48376 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.73945 0.59237 0.16003 -0.10011 0.07344 D35 A39 D36 R10 D43 1 -0.06664 0.06510 -0.06029 -0.05821 0.05762 RFO step: Lambda0=6.575701498D-06 Lambda=-1.01580740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04115523 RMS(Int)= 0.01296682 Iteration 2 RMS(Cart)= 0.02106184 RMS(Int)= 0.00151508 Iteration 3 RMS(Cart)= 0.00146140 RMS(Int)= 0.00002586 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00002576 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 -0.00003 0.00000 0.00017 0.00017 2.05816 R2 2.05297 0.00007 0.00000 0.00014 0.00014 2.05311 R3 2.05871 0.00002 0.00000 0.00015 0.00015 2.05886 R4 2.86901 0.00003 0.00000 0.00029 0.00029 2.86931 R5 2.93974 0.00008 0.00000 0.00176 0.00174 2.94149 R6 2.87811 0.00005 0.00000 0.00030 0.00030 2.87841 R7 2.71377 -0.00084 0.00000 -0.00353 -0.00354 2.71024 R8 2.49844 -0.00020 0.00000 -0.01425 -0.01429 2.48416 R9 2.84320 0.00045 0.00000 0.00129 0.00129 2.84449 R10 2.61587 -0.00163 0.00000 -0.00573 -0.00573 2.61014 R11 2.37915 -0.00104 0.00000 0.01174 0.01174 2.39089 R12 2.05678 0.00016 0.00000 0.00072 0.00072 2.05749 R13 2.05767 0.00010 0.00000 -0.00015 -0.00015 2.05752 R14 2.89331 -0.00002 0.00000 -0.00084 -0.00084 2.89246 R15 2.05983 -0.00008 0.00000 0.00023 0.00023 2.06006 R16 2.05790 0.00004 0.00000 0.00025 0.00025 2.05815 R17 2.05798 0.00004 0.00000 -0.00007 -0.00007 2.05791 R18 2.05525 0.00009 0.00000 0.00027 0.00027 2.05552 R19 2.05810 0.00010 0.00000 0.00047 0.00047 2.05857 R20 2.05761 0.00002 0.00000 0.00016 0.00016 2.05776 R21 2.63963 -0.00116 0.00000 -0.00524 -0.00518 2.63444 R22 2.69257 -0.00255 0.00000 -0.00370 -0.00370 2.68887 R23 1.82423 0.00007 0.00000 -0.00236 -0.00236 1.82187 A1 1.89819 -0.00002 0.00000 0.00054 0.00054 1.89873 A2 1.89212 -0.00003 0.00000 -0.00019 -0.00019 1.89193 A3 1.91974 0.00015 0.00000 0.00181 0.00181 1.92155 A4 1.90392 -0.00004 0.00000 -0.00161 -0.00161 1.90231 A5 1.93896 0.00002 0.00000 0.00098 0.00098 1.93994 A6 1.91021 -0.00007 0.00000 -0.00157 -0.00157 1.90864 A7 2.00498 0.00015 0.00000 0.00220 0.00220 2.00718 A8 1.95038 0.00022 0.00000 -0.00091 -0.00092 1.94946 A9 1.86020 -0.00025 0.00000 -0.00285 -0.00282 1.85738 A10 1.94447 -0.00026 0.00000 -0.00042 -0.00040 1.94407 A11 1.76370 0.00020 0.00000 0.00269 0.00267 1.76637 A12 1.92852 -0.00007 0.00000 -0.00061 -0.00063 1.92789 A13 1.52746 -0.00030 0.00000 0.00608 0.00601 1.53347 A14 2.13064 0.00033 0.00000 0.00025 0.00026 2.13090 A15 1.86482 0.00001 0.00000 0.00163 0.00165 1.86647 A16 1.97289 -0.00005 0.00000 -0.01097 -0.01090 1.96199 A17 1.88449 -0.00008 0.00000 0.00244 0.00240 1.88690 A18 2.01658 -0.00001 0.00000 0.00144 0.00141 2.01799 A19 2.33439 -0.00018 0.00000 -0.00273 -0.00289 2.33150 A20 1.88741 0.00005 0.00000 0.00183 0.00182 1.88923 A21 1.89393 -0.00012 0.00000 -0.00192 -0.00192 1.89201 A22 1.97016 0.00043 0.00000 0.00301 0.00301 1.97317 A23 1.86941 -0.00003 0.00000 -0.00391 -0.00391 1.86551 A24 1.90928 -0.00031 0.00000 0.00055 0.00055 1.90983 A25 1.93047 -0.00002 0.00000 0.00009 0.00009 1.93055 A26 1.94852 0.00017 0.00000 -0.00001 -0.00001 1.94851 A27 1.92382 -0.00013 0.00000 -0.00081 -0.00081 1.92301 A28 1.93222 -0.00006 0.00000 0.00061 0.00061 1.93283 A29 1.88226 -0.00005 0.00000 -0.00030 -0.00030 1.88196 A30 1.88610 0.00005 0.00000 0.00090 0.00090 1.88699 A31 1.88903 0.00002 0.00000 -0.00040 -0.00040 1.88863 A32 1.94095 0.00002 0.00000 -0.00093 -0.00093 1.94002 A33 1.94133 0.00009 0.00000 0.00101 0.00101 1.94234 A34 1.89324 -0.00002 0.00000 -0.00027 -0.00027 1.89297 A35 1.90380 -0.00003 0.00000 0.00066 0.00066 1.90446 A36 1.89220 -0.00004 0.00000 -0.00076 -0.00076 1.89144 A37 1.89100 -0.00001 0.00000 0.00026 0.00026 1.89126 A38 1.82807 -0.00021 0.00000 0.00073 0.00064 1.82872 A39 1.63132 0.00062 0.00000 0.00050 0.00045 1.63177 A40 1.93264 -0.00125 0.00000 -0.00749 -0.00749 1.92515 A41 1.76679 -0.00023 0.00000 -0.01040 -0.01040 1.75639 D1 -1.11171 -0.00001 0.00000 -0.01320 -0.01321 -1.12493 D2 1.12551 -0.00005 0.00000 -0.01270 -0.01269 1.11282 D3 -3.04923 -0.00017 0.00000 -0.01581 -0.01580 -3.06503 D4 0.99093 0.00007 0.00000 -0.01069 -0.01070 0.98023 D5 -3.05503 0.00003 0.00000 -0.01018 -0.01018 -3.06521 D6 -0.94658 -0.00009 0.00000 -0.01330 -0.01329 -0.95987 D7 3.09446 -0.00001 0.00000 -0.01311 -0.01312 3.08135 D8 -0.95150 -0.00005 0.00000 -0.01260 -0.01259 -0.96409 D9 1.15695 -0.00017 0.00000 -0.01571 -0.01571 1.14124 D10 -2.56767 0.00024 0.00000 0.01635 0.01640 -2.55128 D11 1.69455 0.00042 0.00000 0.02543 0.02543 1.71998 D12 -0.68212 0.00007 0.00000 0.02085 0.02085 -0.66127 D13 1.47532 0.00004 0.00000 0.01610 0.01614 1.49147 D14 -0.54564 0.00022 0.00000 0.02518 0.02518 -0.52046 D15 -2.92231 -0.00013 0.00000 0.02059 0.02059 -2.90172 D16 -0.57324 0.00012 0.00000 0.01552 0.01560 -0.55764 D17 -2.59420 0.00031 0.00000 0.02460 0.02463 -2.56956 D18 1.31232 -0.00005 0.00000 0.02001 0.02005 1.33237 D19 3.08861 -0.00018 0.00000 -0.01201 -0.01200 3.07660 D20 -1.06882 -0.00015 0.00000 -0.01111 -0.01110 -1.07992 D21 1.00927 -0.00012 0.00000 -0.01035 -0.01034 0.99892 D22 -0.92552 -0.00001 0.00000 -0.01012 -0.01011 -0.93563 D23 1.20024 0.00002 0.00000 -0.00922 -0.00921 1.19103 D24 -3.00485 0.00004 0.00000 -0.00847 -0.00845 -3.01331 D25 1.02042 0.00004 0.00000 -0.00745 -0.00747 1.01295 D26 -3.13701 0.00008 0.00000 -0.00655 -0.00657 3.13961 D27 -1.05892 0.00010 0.00000 -0.00579 -0.00581 -1.06473 D28 2.89595 -0.00004 0.00000 -0.00506 -0.00504 2.89092 D29 0.79534 -0.00020 0.00000 -0.00761 -0.00759 0.78775 D30 -1.26485 0.00003 0.00000 -0.00829 -0.00827 -1.27311 D31 0.26874 -0.00018 0.00000 -0.03064 -0.03060 0.23814 D32 2.43294 0.00003 0.00000 -0.03000 -0.02998 2.40295 D33 -1.59721 -0.00009 0.00000 -0.03447 -0.03445 -1.63166 D34 2.97138 -0.00041 0.00000 -0.04194 -0.04196 2.92942 D35 0.94922 -0.00033 0.00000 -0.03730 -0.03732 0.91190 D36 -1.19702 -0.00050 0.00000 -0.03805 -0.03807 -1.23509 D37 1.18802 -0.00017 0.00000 -0.04201 -0.04199 1.14603 D38 -0.83414 -0.00009 0.00000 -0.03737 -0.03735 -0.87149 D39 -2.98038 -0.00026 0.00000 -0.03812 -0.03810 -3.01848 D40 -0.99521 -0.00001 0.00000 -0.03698 -0.03698 -1.03219 D41 -3.01738 0.00008 0.00000 -0.03234 -0.03234 -3.04971 D42 1.11957 -0.00009 0.00000 -0.03309 -0.03309 1.08648 D43 -2.92266 0.00039 0.00000 -0.03457 -0.03454 -2.95720 D44 -1.30120 0.00004 0.00000 -0.02656 -0.02659 -1.32780 D45 0.92693 -0.00011 0.00000 -0.03821 -0.03820 0.88874 D46 0.19116 0.00008 0.00000 0.02712 0.02714 0.21829 D47 1.13099 0.00002 0.00000 -0.01824 -0.01824 1.11275 D48 -3.06062 -0.00002 0.00000 -0.01916 -0.01916 -3.07978 D49 -0.97111 -0.00012 0.00000 -0.01978 -0.01978 -0.99089 D50 -3.04988 0.00014 0.00000 -0.01355 -0.01355 -3.06343 D51 -0.95831 0.00010 0.00000 -0.01447 -0.01447 -0.97278 D52 1.13121 0.00000 0.00000 -0.01510 -0.01510 1.11611 D53 -0.99478 -0.00011 0.00000 -0.01794 -0.01794 -1.01272 D54 1.09679 -0.00015 0.00000 -0.01886 -0.01886 1.07793 D55 -3.09688 -0.00024 0.00000 -0.01949 -0.01949 -3.11636 D56 -0.59133 -0.00001 0.00000 -0.00694 -0.00692 -0.59825 D57 1.49512 0.00256 0.00000 0.33481 0.33481 1.82993 Item Value Threshold Converged? Maximum Force 0.002561 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.474278 0.001800 NO RMS Displacement 0.058746 0.001200 NO Predicted change in Energy=-5.766974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052084 0.624387 1.749964 2 1 0 0.396995 1.467858 1.963572 3 1 0 0.736889 -0.224357 2.350531 4 1 0 2.068587 0.898911 2.029923 5 6 0 1.010059 0.293191 0.268749 6 6 0 -0.369881 -0.199777 -0.256278 7 1 0 0.281395 -0.975937 -1.093823 8 6 0 -1.333780 0.719729 -0.957099 9 1 0 -2.113057 0.112269 -1.414441 10 1 0 -0.805200 1.218749 -1.767684 11 6 0 -1.973273 1.745902 -0.018572 12 1 0 -1.230803 2.425783 0.399640 13 1 0 -2.706037 2.343755 -0.558782 14 1 0 -2.481076 1.249594 0.807103 15 6 0 1.550764 1.436936 -0.579543 16 1 0 1.577543 1.165997 -1.632652 17 1 0 0.950237 2.337649 -0.458040 18 1 0 2.567040 1.655951 -0.255564 19 8 0 1.811395 -0.883271 0.093483 20 8 0 1.487719 -1.347421 -1.180595 21 8 0 -0.915217 -0.996236 0.731670 22 8 0 -2.060456 -1.681078 0.237667 23 1 0 -1.701853 -2.568825 0.124593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089134 0.000000 3 H 1.086459 1.768857 0.000000 4 H 1.089504 1.767009 1.771423 0.000000 5 C 1.518373 2.151306 2.162474 2.142221 0.000000 6 C 2.593499 2.880424 2.832136 3.518516 1.556568 7 H 3.352927 3.915758 3.554704 4.057942 1.999560 8 C 3.609658 3.476436 4.014896 4.531061 2.679220 9 H 4.504868 4.421420 4.733975 5.474358 3.552424 10 H 4.022016 3.928053 4.628205 4.773129 2.880778 11 C 3.679443 3.102318 4.103602 4.609811 3.330645 12 H 3.206240 2.452189 3.834192 3.984361 3.096214 13 H 4.733921 4.093687 5.187778 5.620142 4.324233 14 H 3.709864 3.109399 3.861347 4.724162 3.659585 15 C 2.517046 2.792772 3.465201 2.714207 1.523192 16 H 3.465767 3.797057 4.301805 3.704985 2.167753 17 H 2.796591 2.631885 3.807553 3.083931 2.170624 18 H 2.716866 3.109508 3.698208 2.458661 2.134527 19 O 2.365061 3.320476 2.585149 2.644262 1.434196 20 O 3.558930 4.359044 3.780724 3.961167 2.240617 21 O 2.744743 3.051433 2.438435 3.765652 2.362966 22 O 4.158138 4.351277 3.796231 5.188210 3.650584 23 H 4.519137 4.907323 4.049542 5.465500 3.945426 6 7 8 9 10 6 C 0.000000 7 H 1.314560 0.000000 8 C 1.505239 2.345798 0.000000 9 H 2.115981 2.649602 1.088779 0.000000 10 H 2.118033 2.539966 1.088791 1.749162 0.000000 11 C 2.532398 3.694334 1.530626 2.153311 2.168335 12 H 2.839891 4.011094 2.182193 3.069464 2.517014 13 H 3.466798 4.497930 2.163147 2.462379 2.517988 14 H 2.772833 4.024644 2.170128 2.522737 3.072302 15 C 2.544053 2.774479 2.996253 3.984392 2.647612 16 H 2.748127 2.560902 3.021809 3.844279 2.387149 17 H 2.867394 3.439684 2.843143 3.905226 2.459403 18 H 3.474080 3.585204 4.072477 5.062535 3.721513 19 O 2.312458 1.938861 3.683132 4.320446 3.837838 20 O 2.371103 1.265206 3.504842 3.892424 3.491043 21 O 1.381224 2.182823 2.443701 2.696182 3.341412 22 O 2.301364 2.784665 2.778380 2.438918 3.742471 23 H 2.744377 2.820479 3.481397 3.118651 4.327865 11 12 13 14 15 11 C 0.000000 12 H 1.090138 0.000000 13 H 1.089127 1.761141 0.000000 14 H 1.089001 1.764265 1.764494 0.000000 15 C 3.581758 3.110263 4.352368 4.267742 0.000000 16 H 3.943328 3.688370 4.570488 4.736220 1.087733 17 H 3.014998 2.345275 3.657667 3.815542 1.089349 18 H 4.547384 3.930082 5.326383 5.174734 1.088920 19 O 4.609644 4.505389 5.589842 4.845996 2.429867 20 O 4.785125 4.911677 5.621301 5.142642 2.849190 21 O 3.033425 3.452543 4.003479 2.738861 3.704142 22 O 3.437652 4.192954 4.153359 3.014965 4.840532 23 H 4.325625 5.024306 5.060517 3.956429 5.207826 16 17 18 19 20 16 H 0.000000 17 H 1.773695 0.000000 18 H 1.765087 1.766285 0.000000 19 O 2.689560 3.379363 2.672168 0.000000 20 O 2.555327 3.793510 3.322779 1.394087 0.000000 21 O 4.059449 4.001265 4.487187 2.802580 3.090986 22 O 4.983870 5.069363 5.726496 3.955820 3.835667 23 H 5.271740 5.607721 6.018031 3.896790 3.656326 21 22 23 21 O 0.000000 22 O 1.422891 0.000000 23 H 1.860208 0.964094 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054210 0.653601 1.731955 2 1 0 0.402772 1.503708 1.929841 3 1 0 0.733429 -0.183438 2.345844 4 1 0 2.071386 0.927809 2.009774 5 6 0 1.014060 0.297899 0.256381 6 6 0 -0.367042 -0.197045 -0.263710 7 1 0 0.282390 -0.990263 -1.086577 8 6 0 -1.324751 0.715305 -0.982150 9 1 0 -2.105920 0.104090 -1.431184 10 1 0 -0.791810 1.198122 -1.799662 11 6 0 -1.961409 1.760129 -0.062462 12 1 0 -1.216597 2.443279 0.346148 13 1 0 -2.689947 2.352433 -0.614375 14 1 0 -2.473596 1.280174 0.770144 15 6 0 1.562383 1.424653 -0.609574 16 1 0 1.590319 1.136020 -1.657941 17 1 0 0.966005 2.330188 -0.504604 18 1 0 2.578955 1.644097 -0.286815 19 8 0 1.810015 -0.885221 0.102754 20 8 0 1.487075 -1.369022 -1.164181 21 8 0 -0.918620 -0.974209 0.736068 22 8 0 -2.066040 -1.661622 0.250776 23 1 0 -1.711538 -2.552873 0.153425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5819236 1.1460562 0.9322929 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.4618011877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.4451877513 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008269 0.000277 0.000267 Ang= -0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130798426 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000035754 -0.000041063 0.000022046 2 1 0.000005926 0.000033002 -0.000012012 3 1 -0.000045357 0.000011894 -0.000000757 4 1 0.000017238 -0.000034039 0.000008502 5 6 -0.000040089 0.000078899 -0.000071165 6 6 0.000218296 0.000314335 -0.000367097 7 1 -0.000165255 -0.000135457 0.000147809 8 6 0.000072096 -0.000045612 -0.000033658 9 1 0.000097066 -0.000067786 -0.000014232 10 1 0.000015085 0.000077368 0.000040283 11 6 -0.000031826 -0.000046687 0.000001714 12 1 0.000006038 -0.000024218 0.000055363 13 1 0.000032279 0.000034893 -0.000003198 14 1 -0.000043573 -0.000001904 -0.000007890 15 6 -0.000021231 0.000011670 0.000014628 16 1 0.000018360 -0.000003543 0.000000979 17 1 -0.000037031 -0.000005159 -0.000020702 18 1 -0.000001776 0.000023766 0.000011841 19 8 0.000057133 0.000014720 0.000064630 20 8 -0.000011560 0.000039753 -0.000142172 21 8 -0.000303329 -0.000404391 0.000140588 22 8 0.000114333 0.000047503 0.000104690 23 1 0.000011423 0.000122055 0.000059811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404391 RMS 0.000105303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424390 RMS 0.000061460 Search for a saddle point. Step number 4 out of a maximum of 131 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 --- -0.09525 0.00167 0.00202 0.00320 0.00361 Eigenvalues --- 0.00530 0.00599 0.01016 0.01517 0.02619 Eigenvalues --- 0.02934 0.03209 0.03697 0.03817 0.04352 Eigenvalues --- 0.04408 0.04465 0.04528 0.04578 0.04609 Eigenvalues --- 0.06098 0.06400 0.07073 0.07467 0.09227 Eigenvalues --- 0.10911 0.11890 0.11995 0.12089 0.12379 Eigenvalues --- 0.13714 0.13961 0.14222 0.14711 0.14940 Eigenvalues --- 0.15829 0.16581 0.17160 0.17711 0.19756 Eigenvalues --- 0.20939 0.22624 0.24430 0.25414 0.26203 Eigenvalues --- 0.27031 0.27549 0.28860 0.31209 0.31641 Eigenvalues --- 0.32811 0.32996 0.33086 0.33144 0.33298 Eigenvalues --- 0.33378 0.33569 0.33698 0.33798 0.34037 Eigenvalues --- 0.34275 0.43081 0.48377 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.73902 0.59267 0.15935 -0.10096 0.07356 D35 A39 D36 D43 R10 1 -0.06675 0.06502 -0.06056 0.05901 -0.05867 RFO step: Lambda0=6.116356369D-08 Lambda=-2.94659518D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614880 RMS(Int)= 0.00015557 Iteration 2 RMS(Cart)= 0.00018013 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 0.00002 0.00000 0.00009 0.00009 2.05826 R2 2.05311 0.00000 0.00000 -0.00016 -0.00016 2.05295 R3 2.05886 0.00001 0.00000 0.00005 0.00005 2.05891 R4 2.86931 0.00001 0.00000 0.00017 0.00017 2.86948 R5 2.94149 -0.00005 0.00000 0.00043 0.00042 2.94191 R6 2.87841 0.00000 0.00000 -0.00006 -0.00006 2.87835 R7 2.71024 0.00003 0.00000 0.00019 0.00019 2.71043 R8 2.48416 -0.00009 0.00000 -0.00112 -0.00112 2.48304 R9 2.84449 -0.00015 0.00000 -0.00057 -0.00057 2.84391 R10 2.61014 0.00042 0.00000 0.00161 0.00161 2.61175 R11 2.39089 0.00001 0.00000 -0.00024 -0.00024 2.39066 R12 2.05749 -0.00003 0.00000 -0.00004 -0.00004 2.05746 R13 2.05752 0.00001 0.00000 -0.00016 -0.00016 2.05736 R14 2.89246 0.00002 0.00000 -0.00021 -0.00021 2.89226 R15 2.06006 0.00001 0.00000 0.00020 0.00020 2.06026 R16 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05814 R17 2.05791 0.00001 0.00000 -0.00015 -0.00015 2.05776 R18 2.05552 0.00000 0.00000 0.00004 0.00004 2.05556 R19 2.05857 0.00001 0.00000 0.00009 0.00009 2.05866 R20 2.05776 0.00001 0.00000 0.00002 0.00002 2.05778 R21 2.63444 0.00010 0.00000 0.00078 0.00079 2.63523 R22 2.68887 -0.00024 0.00000 -0.00104 -0.00104 2.68784 R23 1.82187 -0.00012 0.00000 -0.00043 -0.00043 1.82144 A1 1.89873 0.00000 0.00000 0.00016 0.00016 1.89889 A2 1.89193 0.00001 0.00000 -0.00008 -0.00008 1.89185 A3 1.92155 -0.00002 0.00000 -0.00007 -0.00007 1.92148 A4 1.90231 0.00000 0.00000 -0.00015 -0.00015 1.90216 A5 1.93994 0.00000 0.00000 0.00119 0.00119 1.94113 A6 1.90864 0.00000 0.00000 -0.00108 -0.00108 1.90756 A7 2.00718 0.00000 0.00000 0.00053 0.00053 2.00771 A8 1.94946 0.00000 0.00000 -0.00085 -0.00085 1.94861 A9 1.85738 0.00000 0.00000 -0.00066 -0.00065 1.85672 A10 1.94407 -0.00001 0.00000 0.00042 0.00042 1.94449 A11 1.76637 -0.00001 0.00000 0.00069 0.00068 1.76705 A12 1.92789 0.00002 0.00000 -0.00006 -0.00005 1.92783 A13 1.53347 0.00006 0.00000 0.00201 0.00199 1.53545 A14 2.13090 -0.00009 0.00000 -0.00061 -0.00060 2.13030 A15 1.86647 0.00001 0.00000 0.00015 0.00015 1.86662 A16 1.96199 -0.00002 0.00000 -0.00236 -0.00235 1.95964 A17 1.88690 -0.00001 0.00000 0.00073 0.00073 1.88763 A18 2.01799 0.00006 0.00000 0.00046 0.00045 2.01845 A19 2.33150 -0.00001 0.00000 0.00027 0.00023 2.33174 A20 1.88923 -0.00003 0.00000 0.00072 0.00072 1.88995 A21 1.89201 0.00000 0.00000 -0.00092 -0.00092 1.89109 A22 1.97317 -0.00003 0.00000 -0.00035 -0.00036 1.97282 A23 1.86551 0.00001 0.00000 -0.00010 -0.00010 1.86541 A24 1.90983 0.00004 0.00000 0.00101 0.00100 1.91084 A25 1.93055 0.00001 0.00000 -0.00033 -0.00033 1.93023 A26 1.94851 0.00001 0.00000 -0.00060 -0.00060 1.94791 A27 1.92301 0.00001 0.00000 0.00020 0.00020 1.92321 A28 1.93283 0.00001 0.00000 0.00036 0.00036 1.93318 A29 1.88196 -0.00001 0.00000 0.00007 0.00007 1.88203 A30 1.88699 -0.00001 0.00000 -0.00046 -0.00046 1.88653 A31 1.88863 -0.00001 0.00000 0.00045 0.00045 1.88908 A32 1.94002 0.00000 0.00000 -0.00049 -0.00049 1.93953 A33 1.94234 -0.00002 0.00000 -0.00006 -0.00006 1.94228 A34 1.89297 0.00002 0.00000 0.00030 0.00030 1.89327 A35 1.90446 0.00000 0.00000 0.00011 0.00011 1.90458 A36 1.89144 0.00000 0.00000 0.00021 0.00021 1.89165 A37 1.89126 0.00001 0.00000 -0.00006 -0.00006 1.89120 A38 1.82872 -0.00003 0.00000 0.00022 0.00021 1.82893 A39 1.63177 -0.00001 0.00000 -0.00049 -0.00050 1.63126 A40 1.92515 0.00019 0.00000 0.00106 0.00106 1.92621 A41 1.75639 -0.00012 0.00000 -0.00032 -0.00032 1.75607 D1 -1.12493 -0.00002 0.00000 -0.01583 -0.01583 -1.14076 D2 1.11282 -0.00003 0.00000 -0.01555 -0.01555 1.09727 D3 -3.06503 -0.00001 0.00000 -0.01652 -0.01652 -3.08156 D4 0.98023 -0.00003 0.00000 -0.01489 -0.01489 0.96534 D5 -3.06521 -0.00004 0.00000 -0.01461 -0.01461 -3.07982 D6 -0.95987 -0.00002 0.00000 -0.01558 -0.01558 -0.97546 D7 3.08135 -0.00002 0.00000 -0.01503 -0.01503 3.06631 D8 -0.96409 -0.00003 0.00000 -0.01475 -0.01475 -0.97884 D9 1.14124 -0.00001 0.00000 -0.01573 -0.01572 1.12552 D10 -2.55128 0.00001 0.00000 0.00757 0.00757 -2.54371 D11 1.71998 0.00001 0.00000 0.00922 0.00922 1.72920 D12 -0.66127 0.00001 0.00000 0.00896 0.00896 -0.65231 D13 1.49147 0.00001 0.00000 0.00792 0.00792 1.49938 D14 -0.52046 0.00002 0.00000 0.00957 0.00957 -0.51089 D15 -2.90172 0.00001 0.00000 0.00931 0.00931 -2.89240 D16 -0.55764 0.00000 0.00000 0.00743 0.00743 -0.55021 D17 -2.56956 0.00001 0.00000 0.00908 0.00908 -2.56048 D18 1.33237 0.00000 0.00000 0.00882 0.00882 1.34119 D19 3.07660 -0.00001 0.00000 -0.00976 -0.00976 3.06684 D20 -1.07992 -0.00002 0.00000 -0.01000 -0.01000 -1.08993 D21 0.99892 -0.00001 0.00000 -0.00992 -0.00992 0.98901 D22 -0.93563 -0.00001 0.00000 -0.00940 -0.00940 -0.94503 D23 1.19103 -0.00002 0.00000 -0.00964 -0.00964 1.18139 D24 -3.01331 -0.00002 0.00000 -0.00956 -0.00955 -3.02286 D25 1.01295 -0.00002 0.00000 -0.00836 -0.00837 1.00458 D26 3.13961 -0.00003 0.00000 -0.00860 -0.00861 3.13100 D27 -1.06473 -0.00002 0.00000 -0.00852 -0.00852 -1.07325 D28 2.89092 -0.00003 0.00000 -0.00257 -0.00258 2.88834 D29 0.78775 -0.00002 0.00000 -0.00322 -0.00322 0.78453 D30 -1.27311 -0.00001 0.00000 -0.00404 -0.00404 -1.27715 D31 0.23814 -0.00002 0.00000 -0.01425 -0.01425 0.22389 D32 2.40295 -0.00009 0.00000 -0.01453 -0.01453 2.38842 D33 -1.63166 -0.00004 0.00000 -0.01511 -0.01511 -1.64677 D34 2.92942 -0.00005 0.00000 -0.02005 -0.02005 2.90937 D35 0.91190 -0.00005 0.00000 -0.01983 -0.01983 0.89207 D36 -1.23509 -0.00004 0.00000 -0.01850 -0.01851 -1.25360 D37 1.14603 -0.00007 0.00000 -0.02060 -0.02060 1.12543 D38 -0.87149 -0.00007 0.00000 -0.02038 -0.02038 -0.89187 D39 -3.01848 -0.00006 0.00000 -0.01906 -0.01905 -3.03753 D40 -1.03219 -0.00008 0.00000 -0.01995 -0.01995 -1.05214 D41 -3.04971 -0.00008 0.00000 -0.01973 -0.01973 -3.06944 D42 1.08648 -0.00007 0.00000 -0.01840 -0.01840 1.06807 D43 -2.95720 -0.00009 0.00000 -0.01365 -0.01364 -2.97084 D44 -1.32780 -0.00003 0.00000 -0.01115 -0.01116 -1.33896 D45 0.88874 -0.00002 0.00000 -0.01336 -0.01336 0.87537 D46 0.21829 0.00002 0.00000 0.01302 0.01302 0.23131 D47 1.11275 -0.00003 0.00000 -0.02257 -0.02257 1.09018 D48 -3.07978 -0.00003 0.00000 -0.02274 -0.02274 -3.10252 D49 -0.99089 -0.00002 0.00000 -0.02182 -0.02182 -1.01271 D50 -3.06343 -0.00006 0.00000 -0.02118 -0.02118 -3.08461 D51 -0.97278 -0.00005 0.00000 -0.02134 -0.02134 -0.99412 D52 1.11611 -0.00005 0.00000 -0.02043 -0.02043 1.09568 D53 -1.01272 -0.00002 0.00000 -0.02088 -0.02088 -1.03360 D54 1.07793 -0.00001 0.00000 -0.02105 -0.02105 1.05688 D55 -3.11636 -0.00001 0.00000 -0.02013 -0.02013 -3.13650 D56 -0.59825 0.00001 0.00000 -0.00354 -0.00353 -0.60178 D57 1.82993 0.00005 0.00000 0.01009 0.01009 1.84002 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.066997 0.001800 NO RMS Displacement 0.016163 0.001200 NO Predicted change in Energy=-1.489113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061958 0.621254 1.748408 2 1 0 0.418997 1.473495 1.964286 3 1 0 0.736118 -0.223905 2.348197 4 1 0 2.082615 0.881244 2.027222 5 6 0 1.014514 0.294185 0.266348 6 6 0 -0.366763 -0.199125 -0.255492 7 1 0 0.280138 -0.979738 -1.091356 8 6 0 -1.328610 0.718933 -0.960367 9 1 0 -2.098406 0.110324 -1.431968 10 1 0 -0.793279 1.227356 -1.760497 11 6 0 -1.984512 1.734251 -0.021537 12 1 0 -1.247561 2.401053 0.426691 13 1 0 -2.698590 2.346894 -0.570122 14 1 0 -2.516530 1.228661 0.782880 15 6 0 1.551081 1.441493 -0.579696 16 1 0 1.583412 1.170418 -1.632635 17 1 0 0.944121 2.338253 -0.460493 18 1 0 2.564661 1.667317 -0.251933 19 8 0 1.817585 -0.880352 0.085364 20 8 0 1.487668 -1.344490 -1.187574 21 8 0 -0.913361 -0.990260 0.737218 22 8 0 -2.070215 -1.661993 0.253976 23 1 0 -1.724964 -2.555510 0.146901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089183 0.000000 3 H 1.086375 1.768932 0.000000 4 H 1.089529 1.767017 1.771280 0.000000 5 C 1.518462 2.151374 2.163335 2.141531 0.000000 6 C 2.594201 2.888337 2.827748 3.518158 1.556791 7 H 3.352413 3.921043 3.551018 4.054344 2.001386 8 C 3.614114 3.489569 4.012312 4.537454 2.678707 9 H 4.512620 4.441857 4.736654 5.480990 3.550824 10 H 4.015181 3.924820 4.618071 4.768373 2.871763 11 C 3.694922 3.128632 4.105099 4.633201 3.339285 12 H 3.201328 2.449893 3.810193 3.995196 3.095414 13 H 4.742904 4.111618 5.188720 5.635091 4.324401 14 H 3.755897 3.173796 3.891000 4.777156 3.688946 15 C 2.516367 2.784687 3.465584 2.718902 1.523158 16 H 3.464816 3.792830 4.302217 3.705048 2.167386 17 H 2.800217 2.627378 3.807448 3.099640 2.170591 18 H 2.711776 3.090804 3.698779 2.458623 2.134728 19 O 2.364637 3.320692 2.592471 2.635199 1.434300 20 O 3.558843 4.360885 3.784470 3.955093 2.241209 21 O 2.742512 3.057935 2.429679 3.760653 2.363942 22 O 4.154160 4.353461 3.785415 5.182514 3.652716 23 H 4.519246 4.912468 4.042155 5.463016 3.954715 6 7 8 9 10 6 C 0.000000 7 H 1.313966 0.000000 8 C 1.504935 2.343226 0.000000 9 H 2.116233 2.638508 1.088760 0.000000 10 H 2.117027 2.543862 1.088706 1.749013 0.000000 11 C 2.531756 3.693087 1.530517 2.153933 2.167940 12 H 2.828799 4.008501 2.181749 3.070178 2.523437 13 H 3.466789 4.495663 2.163191 2.470879 2.510094 14 H 2.781777 4.026305 2.170227 2.516159 3.072192 15 C 2.544575 2.781987 2.993263 3.977076 2.633661 16 H 2.752336 2.571901 3.022524 3.836645 2.380809 17 H 2.863342 3.442081 2.835027 3.894150 2.437758 18 H 3.475179 3.595911 4.069260 5.055780 3.707438 19 O 2.313359 1.938631 3.681007 4.314942 3.829654 20 O 2.370559 1.265081 3.498679 3.877646 3.485018 21 O 1.382077 2.183629 2.444497 2.705732 3.342278 22 O 2.302453 2.792767 2.773701 2.446285 3.746599 23 H 2.749396 2.834920 3.479240 3.120730 4.337773 11 12 13 14 15 11 C 0.000000 12 H 1.090243 0.000000 13 H 1.089121 1.761266 0.000000 14 H 1.088922 1.763989 1.764711 0.000000 15 C 3.591332 3.125054 4.345060 4.295040 0.000000 16 H 3.955202 3.710754 4.566024 4.758952 1.087754 17 H 3.022315 2.365272 3.644371 3.840999 1.089397 18 H 4.555496 3.941058 5.316473 5.204014 1.088931 19 O 4.615574 4.503248 5.589331 4.870217 2.429876 20 O 4.784801 4.910847 5.615364 5.151445 2.852234 21 O 3.024241 3.421860 4.004095 2.737854 3.704209 22 O 3.408479 4.149089 4.140673 2.972342 4.841531 23 H 4.300906 4.987356 5.049320 3.918034 5.218855 16 17 18 19 20 16 H 0.000000 17 H 1.773823 0.000000 18 H 1.765247 1.766296 0.000000 19 O 2.685520 3.379396 2.676287 0.000000 20 O 2.555779 3.792978 3.332614 1.394503 0.000000 21 O 4.064309 3.995466 4.487514 2.809815 3.097619 22 O 4.993079 5.059511 5.729077 3.969178 3.851935 23 H 5.290996 5.607304 6.032597 3.919131 3.683530 21 22 23 21 O 0.000000 22 O 1.422342 0.000000 23 H 1.859349 0.963865 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057985 0.639800 1.737044 2 1 0 0.417966 1.497564 1.939365 3 1 0 0.724784 -0.196706 2.344866 4 1 0 2.078338 0.898182 2.018455 5 6 0 1.017104 0.295601 0.258673 6 6 0 -0.363650 -0.197217 -0.265013 7 1 0 0.284059 -0.990648 -1.088084 8 6 0 -1.317173 0.717077 -0.985909 9 1 0 -2.087294 0.106650 -1.454618 10 1 0 -0.775010 1.213528 -1.788951 11 6 0 -1.973315 1.746447 -0.062676 12 1 0 -1.235629 2.414945 0.381799 13 1 0 -2.681408 2.356004 -0.622346 14 1 0 -2.512175 1.252863 0.744637 15 6 0 1.563836 1.430341 -0.597749 16 1 0 1.600640 1.146785 -1.647248 17 1 0 0.960563 2.331315 -0.492417 18 1 0 2.576679 1.655168 -0.267033 19 8 0 1.815482 -0.884787 0.095904 20 8 0 1.490325 -1.362246 -1.173327 21 8 0 -0.919501 -0.974045 0.733839 22 8 0 -2.076910 -1.645887 0.252080 23 1 0 -1.735390 -2.542231 0.157385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5891920 1.1398079 0.9322529 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.3672717366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.3506797176 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002063 0.000614 0.000146 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130810536 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000001323 -0.000002798 -0.000008037 2 1 -0.000004347 0.000002314 0.000002469 3 1 0.000004071 -0.000009061 -0.000002081 4 1 -0.000001013 0.000005829 -0.000001232 5 6 0.000034134 -0.000065987 -0.000009871 6 6 -0.000113563 -0.000055770 0.000181435 7 1 0.000059002 0.000014037 -0.000044227 8 6 -0.000014127 -0.000000268 -0.000020322 9 1 -0.000037425 0.000006784 0.000007220 10 1 -0.000016702 -0.000018967 -0.000013939 11 6 0.000012840 -0.000006362 0.000005618 12 1 0.000012675 0.000004866 -0.000005978 13 1 -0.000007865 -0.000004501 -0.000007642 14 1 0.000005282 -0.000003684 0.000001318 15 6 -0.000005853 0.000002920 0.000003490 16 1 0.000001119 -0.000001738 -0.000003078 17 1 0.000003138 0.000012371 0.000004703 18 1 0.000001454 -0.000004068 -0.000001031 19 8 -0.000015581 0.000014706 -0.000039635 20 8 -0.000029318 0.000024731 0.000080421 21 8 0.000102406 0.000085621 -0.000095602 22 8 0.000015218 0.000056222 -0.000039598 23 1 -0.000006871 -0.000057196 0.000005601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181435 RMS 0.000039840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186727 RMS 0.000024149 Search for a saddle point. Step number 5 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09547 0.00166 0.00206 0.00322 0.00391 Eigenvalues --- 0.00526 0.00596 0.00998 0.01516 0.02619 Eigenvalues --- 0.02937 0.03209 0.03698 0.03814 0.04352 Eigenvalues --- 0.04408 0.04465 0.04527 0.04577 0.04609 Eigenvalues --- 0.06098 0.06400 0.07073 0.07468 0.09227 Eigenvalues --- 0.10910 0.11890 0.11994 0.12089 0.12379 Eigenvalues --- 0.13713 0.13961 0.14222 0.14711 0.14940 Eigenvalues --- 0.15829 0.16582 0.17165 0.17720 0.19758 Eigenvalues --- 0.20942 0.22627 0.24436 0.25413 0.26214 Eigenvalues --- 0.27049 0.27550 0.28864 0.31226 0.31646 Eigenvalues --- 0.32811 0.32996 0.33085 0.33144 0.33298 Eigenvalues --- 0.33378 0.33570 0.33698 0.33799 0.34037 Eigenvalues --- 0.34276 0.43107 0.48376 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.73872 0.59278 0.15858 -0.10126 0.07373 D35 A39 D36 R10 D43 1 -0.06765 0.06470 -0.06164 -0.05954 0.05949 RFO step: Lambda0=1.937521160D-08 Lambda=-1.18287450D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245842 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 0.00001 0.00000 0.00001 0.00001 2.05827 R2 2.05295 0.00001 0.00000 0.00003 0.00003 2.05298 R3 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R4 2.86948 -0.00001 0.00000 -0.00001 -0.00001 2.86946 R5 2.94191 0.00001 0.00000 0.00003 0.00003 2.94194 R6 2.87835 0.00000 0.00000 0.00003 0.00003 2.87838 R7 2.71043 -0.00004 0.00000 -0.00017 -0.00017 2.71027 R8 2.48304 0.00001 0.00000 -0.00017 -0.00017 2.48287 R9 2.84391 0.00003 0.00000 0.00011 0.00011 2.84402 R10 2.61175 -0.00019 0.00000 -0.00052 -0.00052 2.61123 R11 2.39066 -0.00003 0.00000 0.00040 0.00040 2.39106 R12 2.05746 0.00002 0.00000 0.00002 0.00002 2.05748 R13 2.05736 -0.00001 0.00000 0.00002 0.00002 2.05737 R14 2.89226 -0.00002 0.00000 0.00001 0.00001 2.89227 R15 2.06026 0.00001 0.00000 -0.00001 -0.00001 2.06026 R16 2.05814 0.00001 0.00000 0.00002 0.00002 2.05817 R17 2.05776 0.00000 0.00000 0.00003 0.00003 2.05779 R18 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R19 2.05866 0.00001 0.00000 0.00000 0.00000 2.05866 R20 2.05778 0.00000 0.00000 0.00001 0.00001 2.05779 R21 2.63523 -0.00006 0.00000 -0.00029 -0.00029 2.63494 R22 2.68784 0.00001 0.00000 0.00013 0.00013 2.68797 R23 1.82144 0.00005 0.00000 0.00008 0.00008 1.82152 A1 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A2 1.89185 0.00000 0.00000 0.00001 0.00001 1.89186 A3 1.92148 0.00000 0.00000 0.00003 0.00003 1.92152 A4 1.90216 0.00000 0.00000 0.00001 0.00001 1.90217 A5 1.94113 -0.00001 0.00000 -0.00016 -0.00016 1.94096 A6 1.90756 0.00000 0.00000 0.00012 0.00012 1.90768 A7 2.00771 -0.00001 0.00000 -0.00011 -0.00011 2.00760 A8 1.94861 0.00000 0.00000 0.00011 0.00011 1.94872 A9 1.85672 0.00000 0.00000 0.00002 0.00002 1.85674 A10 1.94449 0.00001 0.00000 -0.00003 -0.00003 1.94446 A11 1.76705 0.00001 0.00000 -0.00002 -0.00002 1.76703 A12 1.92783 -0.00001 0.00000 0.00001 0.00001 1.92785 A13 1.53545 -0.00002 0.00000 -0.00021 -0.00021 1.53525 A14 2.13030 0.00005 0.00000 0.00017 0.00017 2.13047 A15 1.86662 -0.00002 0.00000 -0.00006 -0.00006 1.86655 A16 1.95964 0.00000 0.00000 0.00001 0.00001 1.95965 A17 1.88763 0.00000 0.00000 0.00005 0.00005 1.88768 A18 2.01845 -0.00001 0.00000 0.00000 0.00000 2.01845 A19 2.33174 -0.00001 0.00000 -0.00012 -0.00012 2.33161 A20 1.88995 0.00002 0.00000 -0.00013 -0.00013 1.88982 A21 1.89109 0.00001 0.00000 0.00018 0.00018 1.89127 A22 1.97282 -0.00002 0.00000 -0.00003 -0.00003 1.97278 A23 1.86541 -0.00001 0.00000 0.00006 0.00006 1.86547 A24 1.91084 0.00000 0.00000 -0.00017 -0.00017 1.91066 A25 1.93023 0.00000 0.00000 0.00009 0.00009 1.93032 A26 1.94791 -0.00001 0.00000 0.00008 0.00008 1.94799 A27 1.92321 -0.00001 0.00000 -0.00004 -0.00004 1.92317 A28 1.93318 0.00000 0.00000 -0.00007 -0.00007 1.93311 A29 1.88203 0.00001 0.00000 0.00001 0.00001 1.88203 A30 1.88653 0.00001 0.00000 0.00007 0.00007 1.88660 A31 1.88908 0.00001 0.00000 -0.00005 -0.00005 1.88904 A32 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A33 1.94228 0.00001 0.00000 0.00012 0.00012 1.94240 A34 1.89327 -0.00001 0.00000 -0.00008 -0.00008 1.89319 A35 1.90458 0.00000 0.00000 0.00002 0.00002 1.90460 A36 1.89165 0.00000 0.00000 -0.00005 -0.00005 1.89160 A37 1.89120 0.00000 0.00000 -0.00001 -0.00001 1.89119 A38 1.82893 0.00000 0.00000 0.00000 0.00000 1.82892 A39 1.63126 0.00002 0.00000 0.00011 0.00011 1.63138 A40 1.92621 -0.00009 0.00000 -0.00026 -0.00026 1.92595 A41 1.75607 0.00004 0.00000 -0.00002 -0.00002 1.75604 D1 -1.14076 0.00000 0.00000 0.00139 0.00139 -1.13937 D2 1.09727 0.00001 0.00000 0.00136 0.00136 1.09863 D3 -3.08156 0.00000 0.00000 0.00146 0.00146 -3.08010 D4 0.96534 0.00000 0.00000 0.00130 0.00130 0.96664 D5 -3.07982 0.00001 0.00000 0.00127 0.00127 -3.07855 D6 -0.97546 0.00000 0.00000 0.00136 0.00136 -0.97409 D7 3.06631 0.00000 0.00000 0.00129 0.00129 3.06760 D8 -0.97884 0.00001 0.00000 0.00126 0.00126 -0.97758 D9 1.12552 0.00000 0.00000 0.00135 0.00135 1.12687 D10 -2.54371 0.00000 0.00000 -0.00081 -0.00081 -2.54452 D11 1.72920 0.00001 0.00000 -0.00072 -0.00072 1.72848 D12 -0.65231 0.00000 0.00000 -0.00083 -0.00083 -0.65314 D13 1.49938 0.00000 0.00000 -0.00085 -0.00085 1.49853 D14 -0.51089 0.00001 0.00000 -0.00076 -0.00076 -0.51165 D15 -2.89240 0.00000 0.00000 -0.00087 -0.00087 -2.89327 D16 -0.55021 0.00000 0.00000 -0.00084 -0.00084 -0.55105 D17 -2.56048 0.00001 0.00000 -0.00076 -0.00076 -2.56124 D18 1.34119 0.00000 0.00000 -0.00086 -0.00086 1.34033 D19 3.06684 0.00000 0.00000 0.00071 0.00071 3.06755 D20 -1.08993 0.00001 0.00000 0.00081 0.00081 -1.08912 D21 0.98901 0.00000 0.00000 0.00082 0.00082 0.98983 D22 -0.94503 -0.00001 0.00000 0.00063 0.00063 -0.94440 D23 1.18139 0.00000 0.00000 0.00074 0.00074 1.18213 D24 -3.02286 0.00000 0.00000 0.00074 0.00074 -3.02212 D25 1.00458 0.00000 0.00000 0.00060 0.00060 1.00518 D26 3.13100 0.00001 0.00000 0.00071 0.00071 3.13170 D27 -1.07325 0.00001 0.00000 0.00071 0.00071 -1.07254 D28 2.88834 -0.00001 0.00000 0.00021 0.00021 2.88854 D29 0.78453 0.00000 0.00000 0.00033 0.00033 0.78486 D30 -1.27715 -0.00001 0.00000 0.00036 0.00036 -1.27679 D31 0.22389 -0.00001 0.00000 0.00164 0.00164 0.22553 D32 2.38842 0.00004 0.00000 0.00173 0.00173 2.39015 D33 -1.64677 0.00002 0.00000 0.00177 0.00177 -1.64500 D34 2.90937 0.00002 0.00000 0.00424 0.00424 2.91361 D35 0.89207 0.00001 0.00000 0.00414 0.00414 0.89621 D36 -1.25360 0.00001 0.00000 0.00391 0.00391 -1.24969 D37 1.12543 0.00002 0.00000 0.00441 0.00441 1.12985 D38 -0.89187 0.00001 0.00000 0.00431 0.00431 -0.88756 D39 -3.03753 0.00002 0.00000 0.00408 0.00408 -3.03345 D40 -1.05214 0.00003 0.00000 0.00434 0.00434 -1.04781 D41 -3.06944 0.00002 0.00000 0.00423 0.00423 -3.06521 D42 1.06807 0.00002 0.00000 0.00401 0.00401 1.07208 D43 -2.97084 0.00002 0.00000 0.00091 0.00091 -2.96994 D44 -1.33896 0.00000 0.00000 0.00067 0.00067 -1.33829 D45 0.87537 -0.00001 0.00000 0.00072 0.00072 0.87610 D46 0.23131 0.00001 0.00000 -0.00155 -0.00155 0.22976 D47 1.09018 0.00000 0.00000 0.00210 0.00210 1.09228 D48 -3.10252 0.00000 0.00000 0.00213 0.00213 -3.10039 D49 -1.01271 0.00000 0.00000 0.00200 0.00200 -1.01071 D50 -3.08461 0.00001 0.00000 0.00179 0.00179 -3.08282 D51 -0.99412 0.00001 0.00000 0.00182 0.00182 -0.99230 D52 1.09568 0.00001 0.00000 0.00169 0.00169 1.09737 D53 -1.03360 0.00000 0.00000 0.00182 0.00182 -1.03179 D54 1.05688 0.00000 0.00000 0.00185 0.00185 1.05873 D55 -3.13650 0.00000 0.00000 0.00172 0.00172 -3.13478 D56 -0.60178 -0.00001 0.00000 0.00045 0.00045 -0.60133 D57 1.84002 0.00003 0.00000 0.00400 0.00400 1.84402 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010240 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-5.817495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060509 0.620956 1.748693 2 1 0 0.416096 1.472084 1.964671 3 1 0 0.735843 -0.224950 2.348095 4 1 0 2.080661 0.882499 2.027899 5 6 0 1.013883 0.294132 0.266560 6 6 0 -0.367071 -0.199495 -0.255889 7 1 0 0.280560 -0.978882 -1.092191 8 6 0 -1.329485 0.718461 -0.960245 9 1 0 -2.101193 0.109809 -1.428684 10 1 0 -0.795601 1.224762 -1.762696 11 6 0 -1.982051 1.736196 -0.021699 12 1 0 -1.243602 2.404308 0.422085 13 1 0 -2.698242 2.347265 -0.569312 14 1 0 -2.511111 1.232603 0.785937 15 6 0 1.550446 1.441687 -0.579178 16 1 0 1.582659 1.170947 -1.632209 17 1 0 0.943697 2.338541 -0.459630 18 1 0 2.564115 1.667201 -0.251457 19 8 0 1.817270 -0.880108 0.085759 20 8 0 1.488321 -1.343874 -1.187394 21 8 0 -0.913172 -0.991634 0.735909 22 8 0 -2.068922 -1.664428 0.251304 23 1 0 -1.723536 -2.558323 0.147491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089189 0.000000 3 H 1.086392 1.768948 0.000000 4 H 1.089528 1.767027 1.771300 0.000000 5 C 1.518455 2.151395 2.163224 2.141613 0.000000 6 C 2.594123 2.887631 2.828038 3.518208 1.556809 7 H 3.352376 3.920460 3.551234 4.054635 2.001133 8 C 3.613852 3.488572 4.012570 4.537071 2.678895 9 H 4.511470 4.439301 4.735494 5.480230 3.551271 10 H 4.017410 3.927167 4.620129 4.770601 2.873706 11 C 3.692590 3.125145 4.104749 4.629825 3.337403 12 H 3.201431 2.450145 3.813229 3.993152 3.094069 13 H 4.741466 4.109271 5.188496 5.632846 4.323645 14 H 3.749331 3.164697 3.886838 4.769635 3.684571 15 C 2.516470 2.785470 3.465571 2.718578 1.523172 16 H 3.464915 3.793297 4.302144 3.705078 2.167403 17 H 2.800078 2.627993 3.807625 3.098475 2.170688 18 H 2.712206 3.092456 3.698713 2.458647 2.134685 19 O 2.364579 3.320603 2.591694 2.635918 1.434211 20 O 3.558678 4.360597 3.783900 3.955466 2.241013 21 O 2.742553 3.057240 2.430267 3.760937 2.363689 22 O 4.154334 4.353005 3.786204 5.182872 3.652379 23 H 4.519134 4.911654 4.041761 5.463250 3.955267 6 7 8 9 10 6 C 0.000000 7 H 1.313877 0.000000 8 C 1.504992 2.343209 0.000000 9 H 2.116199 2.640308 1.088773 0.000000 10 H 2.117218 2.542390 1.088715 1.749073 0.000000 11 C 2.531779 3.692832 1.530521 2.153819 2.168017 12 H 2.829795 4.007752 2.181809 3.070103 2.522954 13 H 3.466781 4.495544 2.163174 2.470060 2.510820 14 H 2.780865 4.026345 2.170191 2.516594 3.072224 15 C 2.544576 2.781177 2.993706 3.978697 2.636610 16 H 2.752056 2.570767 3.022724 3.839037 2.382445 17 H 2.863782 3.441683 2.835953 3.895853 2.442057 18 H 3.475115 3.594887 4.069719 5.057315 3.710430 19 O 2.313288 1.938762 3.681252 4.315997 3.830713 20 O 2.370609 1.265294 3.499265 3.880210 3.484991 21 O 1.381801 2.183371 2.444316 2.703708 3.342045 22 O 2.302080 2.791955 2.773586 2.443628 3.744991 23 H 2.750779 2.836873 3.481331 3.121840 4.338388 11 12 13 14 15 11 C 0.000000 12 H 1.090240 0.000000 13 H 1.089135 1.761277 0.000000 14 H 1.088938 1.764046 1.764706 0.000000 15 C 3.588322 3.120236 4.344136 4.289930 0.000000 16 H 3.952266 3.705274 4.565039 4.755016 1.087756 17 H 3.019040 2.359242 3.643600 3.835392 1.089396 18 H 4.552491 3.936457 5.315630 5.198364 1.088936 19 O 4.614264 4.502159 5.588819 4.867102 2.429828 20 O 4.784261 4.909449 5.615500 5.150507 2.851865 21 O 3.026141 3.426382 4.004788 2.739187 3.704041 22 O 3.412671 4.155109 4.142841 2.978952 4.841226 23 H 4.305619 4.993340 5.052588 3.924157 5.219874 16 17 18 19 20 16 H 0.000000 17 H 1.773835 0.000000 18 H 1.765220 1.766293 0.000000 19 O 2.685755 3.379390 2.675868 0.000000 20 O 2.555599 3.792946 3.331649 1.394348 0.000000 21 O 4.063731 3.995916 4.487296 2.808994 3.096827 22 O 4.992095 5.060144 5.728660 3.968003 3.850530 23 H 5.292042 5.609100 6.033089 3.918868 3.684132 21 22 23 21 O 0.000000 22 O 1.422411 0.000000 23 H 1.859419 0.963907 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057577 0.640065 1.736774 2 1 0 0.416565 1.497093 1.939111 3 1 0 0.725483 -0.196775 2.344772 4 1 0 2.077677 0.899700 2.017942 5 6 0 1.016653 0.295437 0.258511 6 6 0 -0.364240 -0.197357 -0.264884 7 1 0 0.283470 -0.990232 -1.088348 8 6 0 -1.318288 0.716919 -0.985226 9 1 0 -2.090825 0.106610 -1.450128 10 1 0 -0.777747 1.210623 -1.791062 11 6 0 -1.970193 1.749394 -0.062452 12 1 0 -1.230479 2.419029 0.376906 13 1 0 -2.680419 2.357444 -0.621082 14 1 0 -2.505923 1.258437 0.748560 15 6 0 1.563455 1.429796 -0.598399 16 1 0 1.599515 1.146072 -1.647881 17 1 0 0.960829 2.331175 -0.492849 18 1 0 2.576641 1.654030 -0.268314 19 8 0 1.814764 -0.885070 0.096084 20 8 0 1.489761 -1.362615 -1.172982 21 8 0 -0.919445 -0.974501 0.733699 22 8 0 -2.076269 -1.647153 0.251466 23 1 0 -1.735062 -2.544026 0.160290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5881780 1.1406791 0.9323338 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.3902985290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.3737039794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000100 0.000132 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130811107 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000000246 0.000001961 -0.000001286 2 1 -0.000000613 -0.000001003 -0.000000639 3 1 0.000002654 -0.000000305 -0.000000962 4 1 0.000000476 0.000001961 -0.000001660 5 6 -0.000002535 0.000002050 0.000001165 6 6 0.000003692 0.000002275 -0.000000608 7 1 0.000002564 -0.000001134 -0.000000947 8 6 -0.000001130 0.000003178 0.000007740 9 1 -0.000000085 0.000002831 -0.000001418 10 1 0.000001283 0.000000647 0.000000369 11 6 -0.000002345 -0.000000083 -0.000000053 12 1 -0.000004664 -0.000002379 -0.000000178 13 1 -0.000002189 -0.000002535 0.000001900 14 1 0.000000658 -0.000001658 0.000002074 15 6 0.000002294 0.000000590 -0.000001721 16 1 -0.000001671 0.000001010 -0.000000684 17 1 0.000000181 -0.000000627 -0.000001455 18 1 -0.000000732 0.000000408 -0.000002352 19 8 -0.000000040 0.000000085 0.000001350 20 8 0.000000002 -0.000000861 -0.000004764 21 8 -0.000002013 -0.000005385 0.000000235 22 8 0.000005211 -0.000004068 -0.000001470 23 1 -0.000000752 0.000003041 0.000005362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007740 RMS 0.000002301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007681 RMS 0.000002020 Search for a saddle point. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09546 0.00143 0.00205 0.00321 0.00418 Eigenvalues --- 0.00537 0.00596 0.00986 0.01524 0.02622 Eigenvalues --- 0.02938 0.03210 0.03699 0.03813 0.04353 Eigenvalues --- 0.04408 0.04465 0.04527 0.04577 0.04609 Eigenvalues --- 0.06098 0.06400 0.07073 0.07468 0.09227 Eigenvalues --- 0.10910 0.11890 0.11994 0.12090 0.12379 Eigenvalues --- 0.13713 0.13960 0.14223 0.14711 0.14940 Eigenvalues --- 0.15829 0.16583 0.17168 0.17726 0.19755 Eigenvalues --- 0.20943 0.22629 0.24438 0.25414 0.26223 Eigenvalues --- 0.27065 0.27550 0.28880 0.31247 0.31644 Eigenvalues --- 0.32811 0.32997 0.33085 0.33144 0.33299 Eigenvalues --- 0.33378 0.33571 0.33697 0.33801 0.34037 Eigenvalues --- 0.34276 0.43125 0.48379 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A19 1 -0.73877 0.59279 0.15850 -0.10136 0.07376 D35 A39 D36 D43 R10 1 -0.06703 0.06477 -0.06108 0.05984 -0.05962 RFO step: Lambda0=8.103100829D-11 Lambda=-3.49829380D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042955 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R2 2.05298 0.00000 0.00000 0.00000 0.00000 2.05299 R3 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R4 2.86946 0.00000 0.00000 -0.00001 -0.00001 2.86946 R5 2.94194 0.00000 0.00000 -0.00003 -0.00003 2.94191 R6 2.87838 0.00000 0.00000 0.00000 0.00000 2.87838 R7 2.71027 0.00000 0.00000 0.00000 0.00000 2.71027 R8 2.48287 0.00000 0.00000 0.00002 0.00002 2.48289 R9 2.84402 0.00000 0.00000 0.00001 0.00001 2.84403 R10 2.61123 0.00000 0.00000 0.00002 0.00002 2.61124 R11 2.39106 0.00000 0.00000 0.00002 0.00002 2.39108 R12 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R13 2.05737 0.00000 0.00000 0.00001 0.00001 2.05738 R14 2.89227 0.00000 0.00000 -0.00001 -0.00001 2.89226 R15 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06024 R16 2.05817 0.00000 0.00000 0.00000 0.00000 2.05816 R17 2.05779 0.00000 0.00000 0.00000 0.00000 2.05780 R18 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R19 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 R20 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R21 2.63494 0.00000 0.00000 0.00002 0.00002 2.63495 R22 2.68797 0.00000 0.00000 -0.00001 -0.00001 2.68795 R23 1.82152 0.00000 0.00000 -0.00002 -0.00002 1.82150 A1 1.89889 0.00000 0.00000 -0.00002 -0.00002 1.89887 A2 1.89186 0.00000 0.00000 0.00001 0.00001 1.89187 A3 1.92152 0.00000 0.00000 -0.00001 -0.00001 1.92150 A4 1.90217 0.00000 0.00000 0.00002 0.00002 1.90219 A5 1.94096 0.00000 0.00000 -0.00005 -0.00005 1.94092 A6 1.90768 0.00000 0.00000 0.00005 0.00005 1.90774 A7 2.00760 0.00000 0.00000 -0.00003 -0.00003 2.00757 A8 1.94872 0.00000 0.00000 0.00002 0.00002 1.94874 A9 1.85674 0.00000 0.00000 0.00004 0.00004 1.85679 A10 1.94446 0.00000 0.00000 0.00000 0.00000 1.94445 A11 1.76703 0.00000 0.00000 -0.00003 -0.00003 1.76701 A12 1.92785 0.00000 0.00000 -0.00001 -0.00001 1.92784 A13 1.53525 0.00000 0.00000 -0.00003 -0.00003 1.53522 A14 2.13047 0.00000 0.00000 0.00000 0.00000 2.13047 A15 1.86655 0.00000 0.00000 -0.00003 -0.00003 1.86653 A16 1.95965 0.00000 0.00000 0.00013 0.00013 1.95978 A17 1.88768 0.00000 0.00000 -0.00006 -0.00006 1.88762 A18 2.01845 0.00000 0.00000 -0.00002 -0.00002 2.01843 A19 2.33161 0.00000 0.00000 -0.00002 -0.00002 2.33159 A20 1.88982 0.00000 0.00000 0.00002 0.00002 1.88985 A21 1.89127 0.00000 0.00000 -0.00002 -0.00002 1.89125 A22 1.97278 0.00001 0.00000 0.00004 0.00004 1.97282 A23 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A24 1.91066 -0.00001 0.00000 -0.00003 -0.00003 1.91064 A25 1.93032 0.00000 0.00000 0.00001 0.00001 1.93033 A26 1.94799 0.00000 0.00000 0.00001 0.00001 1.94800 A27 1.92317 0.00000 0.00000 -0.00001 -0.00001 1.92316 A28 1.93311 0.00000 0.00000 0.00000 0.00000 1.93311 A29 1.88203 0.00000 0.00000 0.00001 0.00001 1.88204 A30 1.88660 0.00000 0.00000 0.00000 0.00000 1.88661 A31 1.88904 0.00000 0.00000 -0.00001 -0.00001 1.88903 A32 1.93953 0.00000 0.00000 0.00001 0.00001 1.93955 A33 1.94240 0.00000 0.00000 -0.00001 -0.00001 1.94239 A34 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89318 A35 1.90460 0.00000 0.00000 0.00000 0.00000 1.90459 A36 1.89160 0.00000 0.00000 -0.00001 -0.00001 1.89159 A37 1.89119 0.00000 0.00000 0.00002 0.00002 1.89121 A38 1.82892 0.00000 0.00000 -0.00002 -0.00002 1.82891 A39 1.63138 0.00000 0.00000 -0.00001 -0.00001 1.63137 A40 1.92595 0.00001 0.00000 -0.00001 -0.00001 1.92594 A41 1.75604 0.00000 0.00000 -0.00005 -0.00005 1.75599 D1 -1.13937 0.00000 0.00000 0.00075 0.00075 -1.13861 D2 1.09863 0.00000 0.00000 0.00074 0.00074 1.09937 D3 -3.08010 0.00000 0.00000 0.00077 0.00077 -3.07933 D4 0.96664 0.00000 0.00000 0.00069 0.00069 0.96733 D5 -3.07855 0.00000 0.00000 0.00068 0.00068 -3.07787 D6 -0.97409 0.00000 0.00000 0.00071 0.00071 -0.97338 D7 3.06760 0.00000 0.00000 0.00072 0.00072 3.06832 D8 -0.97758 0.00000 0.00000 0.00070 0.00070 -0.97688 D9 1.12687 0.00000 0.00000 0.00073 0.00073 1.12761 D10 -2.54452 0.00000 0.00000 -0.00020 -0.00020 -2.54472 D11 1.72848 0.00000 0.00000 -0.00033 -0.00033 1.72814 D12 -0.65314 0.00000 0.00000 -0.00027 -0.00027 -0.65341 D13 1.49853 0.00000 0.00000 -0.00020 -0.00020 1.49834 D14 -0.51165 0.00000 0.00000 -0.00033 -0.00033 -0.51198 D15 -2.89327 0.00000 0.00000 -0.00027 -0.00027 -2.89354 D16 -0.55105 0.00000 0.00000 -0.00017 -0.00017 -0.55123 D17 -2.56124 0.00000 0.00000 -0.00031 -0.00031 -2.56155 D18 1.34033 0.00000 0.00000 -0.00024 -0.00024 1.34009 D19 3.06755 0.00000 0.00000 0.00036 0.00036 3.06791 D20 -1.08912 0.00000 0.00000 0.00036 0.00036 -1.08876 D21 0.98983 0.00000 0.00000 0.00037 0.00037 0.99019 D22 -0.94440 0.00000 0.00000 0.00034 0.00034 -0.94406 D23 1.18213 0.00000 0.00000 0.00033 0.00033 1.18246 D24 -3.02212 0.00000 0.00000 0.00034 0.00034 -3.02178 D25 1.00518 0.00000 0.00000 0.00030 0.00030 1.00548 D26 3.13170 0.00000 0.00000 0.00030 0.00030 3.13200 D27 -1.07254 0.00000 0.00000 0.00031 0.00031 -1.07224 D28 2.88854 0.00000 0.00000 0.00008 0.00008 2.88863 D29 0.78486 0.00000 0.00000 0.00011 0.00011 0.78497 D30 -1.27679 0.00000 0.00000 0.00013 0.00013 -1.27666 D31 0.22553 0.00000 0.00000 0.00027 0.00027 0.22580 D32 2.39015 0.00000 0.00000 0.00028 0.00028 2.39044 D33 -1.64500 0.00000 0.00000 0.00031 0.00031 -1.64469 D34 2.91361 0.00000 0.00000 -0.00040 -0.00040 2.91321 D35 0.89621 0.00000 0.00000 -0.00036 -0.00036 0.89584 D36 -1.24969 0.00000 0.00000 -0.00039 -0.00039 -1.25008 D37 1.12985 0.00000 0.00000 -0.00046 -0.00046 1.12939 D38 -0.88756 0.00000 0.00000 -0.00042 -0.00042 -0.88798 D39 -3.03345 0.00000 0.00000 -0.00045 -0.00045 -3.03390 D40 -1.04781 0.00000 0.00000 -0.00047 -0.00047 -1.04828 D41 -3.06521 0.00000 0.00000 -0.00044 -0.00044 -3.06564 D42 1.07208 0.00000 0.00000 -0.00046 -0.00046 1.07162 D43 -2.96994 0.00000 0.00000 -0.00007 -0.00007 -2.97001 D44 -1.33829 0.00000 0.00000 -0.00013 -0.00013 -1.33841 D45 0.87610 0.00000 0.00000 -0.00002 -0.00002 0.87608 D46 0.22976 0.00000 0.00000 -0.00022 -0.00022 0.22954 D47 1.09228 0.00000 0.00000 0.00056 0.00056 1.09284 D48 -3.10039 0.00000 0.00000 0.00057 0.00057 -3.09982 D49 -1.01071 0.00000 0.00000 0.00055 0.00055 -1.01016 D50 -3.08282 0.00000 0.00000 0.00060 0.00060 -3.08222 D51 -0.99230 0.00000 0.00000 0.00060 0.00060 -0.99170 D52 1.09737 0.00000 0.00000 0.00059 0.00059 1.09796 D53 -1.03179 0.00000 0.00000 0.00054 0.00054 -1.03124 D54 1.05873 0.00000 0.00000 0.00055 0.00055 1.05928 D55 -3.13478 0.00000 0.00000 0.00054 0.00054 -3.13424 D56 -0.60133 0.00000 0.00000 0.00003 0.00003 -0.60130 D57 1.84402 0.00001 0.00000 0.00111 0.00111 1.84513 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-1.745095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5568 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5232 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4342 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3139 -DE/DX = 0.0 ! ! R9 R(6,8) 1.505 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3818 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2653 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0888 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0887 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5305 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0902 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0889 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0889 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3943 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4224 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7982 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3954 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.0947 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9863 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2091 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3022 -DE/DX = 0.0 ! ! A7 A(1,5,6) 115.027 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6535 -DE/DX = 0.0 ! ! A9 A(1,5,19) 106.3836 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.4091 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.2434 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.4574 -DE/DX = 0.0 ! ! A13 A(5,6,7) 87.9632 -DE/DX = 0.0 ! ! A14 A(5,6,8) 122.0669 -DE/DX = 0.0 ! ! A15 A(5,6,21) 106.9456 -DE/DX = 0.0 ! ! A16 A(7,6,8) 112.2797 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.1562 -DE/DX = 0.0 ! ! A18 A(8,6,21) 115.6485 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.5915 -DE/DX = 0.0 ! ! A20 A(6,8,9) 108.279 -DE/DX = 0.0 ! ! A21 A(6,8,10) 108.3618 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.032 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.8837 -DE/DX = 0.0 ! ! A24 A(9,8,11) 109.4729 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.5991 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.6118 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.1895 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.7591 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.8325 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.0943 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.2338 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1269 -DE/DX = 0.0 ! ! A33 A(5,15,17) 111.2914 -DE/DX = 0.0 ! ! A34 A(5,15,18) 108.4719 -DE/DX = 0.0 ! ! A35 A(16,15,17) 109.1253 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.3805 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.3574 -DE/DX = 0.0 ! ! A38 A(5,19,20) 104.7896 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.4709 -DE/DX = 0.0 ! ! A40 A(6,21,22) 110.3489 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.6138 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.2809 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 62.947 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -176.4766 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.3844 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -176.3877 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -55.8114 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 175.7607 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -56.0114 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 64.565 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -145.7903 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 99.0344 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) -37.4221 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 85.8597 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -29.3156 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -165.7721 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -31.5729 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -146.7482 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 76.7953 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 175.7574 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -62.4017 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 56.7128 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -54.1099 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 67.7309 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.1546 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 57.5925 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.4333 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -61.4521 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 165.5014 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 44.969 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -73.1547 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) 12.9221 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 136.9457 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -94.2515 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 166.9375 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) 51.3489 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) -71.6019 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) 64.7354 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -50.8532 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) -173.8041 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) -60.0348 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) -175.6234 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) 61.4257 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -170.165 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) -76.6781 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 50.1966 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) 13.1642 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 62.5831 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -177.6393 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -57.9095 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -176.6324 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -56.8548 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 62.8749 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -59.1169 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 60.6607 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) -179.6096 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) -34.4534 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) 105.6544 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060509 0.620956 1.748693 2 1 0 0.416096 1.472084 1.964671 3 1 0 0.735843 -0.224950 2.348095 4 1 0 2.080661 0.882499 2.027899 5 6 0 1.013883 0.294132 0.266560 6 6 0 -0.367071 -0.199495 -0.255889 7 1 0 0.280560 -0.978882 -1.092191 8 6 0 -1.329485 0.718461 -0.960245 9 1 0 -2.101193 0.109809 -1.428684 10 1 0 -0.795601 1.224762 -1.762696 11 6 0 -1.982051 1.736196 -0.021699 12 1 0 -1.243602 2.404308 0.422085 13 1 0 -2.698242 2.347265 -0.569312 14 1 0 -2.511111 1.232603 0.785937 15 6 0 1.550446 1.441687 -0.579178 16 1 0 1.582659 1.170947 -1.632209 17 1 0 0.943697 2.338541 -0.459630 18 1 0 2.564115 1.667201 -0.251457 19 8 0 1.817270 -0.880108 0.085759 20 8 0 1.488321 -1.343874 -1.187394 21 8 0 -0.913172 -0.991634 0.735909 22 8 0 -2.068922 -1.664428 0.251304 23 1 0 -1.723536 -2.558323 0.147491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089189 0.000000 3 H 1.086392 1.768948 0.000000 4 H 1.089528 1.767027 1.771300 0.000000 5 C 1.518455 2.151395 2.163224 2.141613 0.000000 6 C 2.594123 2.887631 2.828038 3.518208 1.556809 7 H 3.352376 3.920460 3.551234 4.054635 2.001133 8 C 3.613852 3.488572 4.012570 4.537071 2.678895 9 H 4.511470 4.439301 4.735494 5.480230 3.551271 10 H 4.017410 3.927167 4.620129 4.770601 2.873706 11 C 3.692590 3.125145 4.104749 4.629825 3.337403 12 H 3.201431 2.450145 3.813229 3.993152 3.094069 13 H 4.741466 4.109271 5.188496 5.632846 4.323645 14 H 3.749331 3.164697 3.886838 4.769635 3.684571 15 C 2.516470 2.785470 3.465571 2.718578 1.523172 16 H 3.464915 3.793297 4.302144 3.705078 2.167403 17 H 2.800078 2.627993 3.807625 3.098475 2.170688 18 H 2.712206 3.092456 3.698713 2.458647 2.134685 19 O 2.364579 3.320603 2.591694 2.635918 1.434211 20 O 3.558678 4.360597 3.783900 3.955466 2.241013 21 O 2.742553 3.057240 2.430267 3.760937 2.363689 22 O 4.154334 4.353005 3.786204 5.182872 3.652379 23 H 4.519134 4.911654 4.041761 5.463250 3.955267 6 7 8 9 10 6 C 0.000000 7 H 1.313877 0.000000 8 C 1.504992 2.343209 0.000000 9 H 2.116199 2.640308 1.088773 0.000000 10 H 2.117218 2.542390 1.088715 1.749073 0.000000 11 C 2.531779 3.692832 1.530521 2.153819 2.168017 12 H 2.829795 4.007752 2.181809 3.070103 2.522954 13 H 3.466781 4.495544 2.163174 2.470060 2.510820 14 H 2.780865 4.026345 2.170191 2.516594 3.072224 15 C 2.544576 2.781177 2.993706 3.978697 2.636610 16 H 2.752056 2.570767 3.022724 3.839037 2.382445 17 H 2.863782 3.441683 2.835953 3.895853 2.442057 18 H 3.475115 3.594887 4.069719 5.057315 3.710430 19 O 2.313288 1.938762 3.681252 4.315997 3.830713 20 O 2.370609 1.265294 3.499265 3.880210 3.484991 21 O 1.381801 2.183371 2.444316 2.703708 3.342045 22 O 2.302080 2.791955 2.773586 2.443628 3.744991 23 H 2.750779 2.836873 3.481331 3.121840 4.338388 11 12 13 14 15 11 C 0.000000 12 H 1.090240 0.000000 13 H 1.089135 1.761277 0.000000 14 H 1.088938 1.764046 1.764706 0.000000 15 C 3.588322 3.120236 4.344136 4.289930 0.000000 16 H 3.952266 3.705274 4.565039 4.755016 1.087756 17 H 3.019040 2.359242 3.643600 3.835392 1.089396 18 H 4.552491 3.936457 5.315630 5.198364 1.088936 19 O 4.614264 4.502159 5.588819 4.867102 2.429828 20 O 4.784261 4.909449 5.615500 5.150507 2.851865 21 O 3.026141 3.426382 4.004788 2.739187 3.704041 22 O 3.412671 4.155109 4.142841 2.978952 4.841226 23 H 4.305619 4.993340 5.052588 3.924157 5.219874 16 17 18 19 20 16 H 0.000000 17 H 1.773835 0.000000 18 H 1.765220 1.766293 0.000000 19 O 2.685755 3.379390 2.675868 0.000000 20 O 2.555599 3.792946 3.331649 1.394348 0.000000 21 O 4.063731 3.995916 4.487296 2.808994 3.096827 22 O 4.992095 5.060144 5.728660 3.968003 3.850530 23 H 5.292042 5.609100 6.033089 3.918868 3.684132 21 22 23 21 O 0.000000 22 O 1.422411 0.000000 23 H 1.859419 0.963907 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057577 0.640065 1.736774 2 1 0 0.416565 1.497093 1.939111 3 1 0 0.725483 -0.196775 2.344772 4 1 0 2.077677 0.899700 2.017942 5 6 0 1.016653 0.295437 0.258511 6 6 0 -0.364240 -0.197357 -0.264884 7 1 0 0.283470 -0.990232 -1.088348 8 6 0 -1.318288 0.716919 -0.985226 9 1 0 -2.090825 0.106610 -1.450128 10 1 0 -0.777747 1.210623 -1.791062 11 6 0 -1.970193 1.749394 -0.062452 12 1 0 -1.230479 2.419029 0.376906 13 1 0 -2.680419 2.357444 -0.621082 14 1 0 -2.505923 1.258437 0.748560 15 6 0 1.563455 1.429796 -0.598399 16 1 0 1.599515 1.146072 -1.647881 17 1 0 0.960829 2.331175 -0.492849 18 1 0 2.576641 1.654030 -0.268314 19 8 0 1.814764 -0.885070 0.096084 20 8 0 1.489761 -1.362615 -1.172982 21 8 0 -0.919445 -0.974501 0.733699 22 8 0 -2.076269 -1.647153 0.251466 23 1 0 -1.735062 -2.544026 0.160290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5881780 1.1406791 0.9323338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34966 -19.33292 -19.31098 -19.30329 -10.37100 Alpha occ. eigenvalues -- -10.36764 -10.30149 -10.28853 -10.28484 -10.28439 Alpha occ. eigenvalues -- -1.27241 -1.24076 -1.05574 -0.98359 -0.90816 Alpha occ. eigenvalues -- -0.86713 -0.80456 -0.79506 -0.73164 -0.66998 Alpha occ. eigenvalues -- -0.63326 -0.62702 -0.60670 -0.57246 -0.55468 Alpha occ. eigenvalues -- -0.55295 -0.53422 -0.51594 -0.50314 -0.49201 Alpha occ. eigenvalues -- -0.48280 -0.47305 -0.46688 -0.45231 -0.44962 Alpha occ. eigenvalues -- -0.43964 -0.42512 -0.40835 -0.39840 -0.33401 Alpha occ. eigenvalues -- -0.31145 Alpha virt. eigenvalues -- 0.02767 0.03327 0.03646 0.03988 0.05051 Alpha virt. eigenvalues -- 0.05522 0.05676 0.05805 0.06321 0.07570 Alpha virt. eigenvalues -- 0.07913 0.08017 0.08451 0.08777 0.10049 Alpha virt. eigenvalues -- 0.10753 0.11072 0.11439 0.11741 0.12174 Alpha virt. eigenvalues -- 0.12357 0.12899 0.13935 0.14040 0.14308 Alpha virt. eigenvalues -- 0.14464 0.14714 0.15040 0.15607 0.15707 Alpha virt. eigenvalues -- 0.16362 0.16748 0.16996 0.18017 0.18064 Alpha virt. eigenvalues -- 0.18492 0.19166 0.20063 0.20317 0.21169 Alpha virt. eigenvalues -- 0.21490 0.22260 0.22413 0.23130 0.23659 Alpha virt. eigenvalues -- 0.23775 0.24053 0.24580 0.24998 0.25662 Alpha virt. eigenvalues -- 0.26222 0.26259 0.26467 0.27248 0.27666 Alpha virt. eigenvalues -- 0.28069 0.28746 0.29219 0.29915 0.30247 Alpha virt. eigenvalues -- 0.30409 0.30493 0.31230 0.32024 0.32813 Alpha virt. eigenvalues -- 0.32897 0.33668 0.33783 0.34198 0.34420 Alpha virt. eigenvalues -- 0.35261 0.35422 0.35596 0.36468 0.36741 Alpha virt. eigenvalues -- 0.37497 0.37962 0.38058 0.38859 0.39154 Alpha virt. eigenvalues -- 0.39404 0.39493 0.40568 0.40634 0.41234 Alpha virt. eigenvalues -- 0.41477 0.41829 0.42787 0.42910 0.43573 Alpha virt. eigenvalues -- 0.43885 0.44057 0.44317 0.44874 0.45040 Alpha virt. eigenvalues -- 0.45536 0.46007 0.46281 0.46552 0.47371 Alpha virt. eigenvalues -- 0.47601 0.48380 0.48758 0.49234 0.49758 Alpha virt. eigenvalues -- 0.49994 0.50745 0.50952 0.51797 0.52208 Alpha virt. eigenvalues -- 0.52985 0.53099 0.54407 0.54569 0.54913 Alpha virt. eigenvalues -- 0.55018 0.56061 0.56507 0.57217 0.57578 Alpha virt. eigenvalues -- 0.57874 0.58304 0.58855 0.59006 0.59612 Alpha virt. eigenvalues -- 0.60229 0.60507 0.61280 0.62029 0.62456 Alpha virt. eigenvalues -- 0.62819 0.62961 0.63580 0.63732 0.65681 Alpha virt. eigenvalues -- 0.66203 0.66634 0.67201 0.67745 0.68188 Alpha virt. eigenvalues -- 0.69177 0.69630 0.70178 0.71402 0.71619 Alpha virt. eigenvalues -- 0.72986 0.73579 0.73723 0.74745 0.75234 Alpha virt. eigenvalues -- 0.75710 0.76529 0.77109 0.77801 0.78289 Alpha virt. eigenvalues -- 0.78749 0.79844 0.80146 0.80746 0.80824 Alpha virt. eigenvalues -- 0.81024 0.82116 0.82469 0.83408 0.83589 Alpha virt. eigenvalues -- 0.83752 0.84951 0.85135 0.86102 0.86536 Alpha virt. eigenvalues -- 0.86747 0.87570 0.88163 0.88625 0.88938 Alpha virt. eigenvalues -- 0.89337 0.90101 0.91186 0.91764 0.92164 Alpha virt. eigenvalues -- 0.92796 0.92961 0.94105 0.94536 0.95669 Alpha virt. eigenvalues -- 0.96010 0.96118 0.96589 0.96934 0.97608 Alpha virt. eigenvalues -- 0.98512 0.98958 0.99085 0.99495 1.00518 Alpha virt. eigenvalues -- 1.00865 1.01857 1.02819 1.03332 1.03919 Alpha virt. eigenvalues -- 1.04384 1.04478 1.04886 1.05291 1.05552 Alpha virt. eigenvalues -- 1.06568 1.07621 1.07930 1.08713 1.08839 Alpha virt. eigenvalues -- 1.09665 1.10702 1.11110 1.12446 1.13105 Alpha virt. eigenvalues -- 1.13525 1.13807 1.14393 1.15287 1.15824 Alpha virt. eigenvalues -- 1.16332 1.16756 1.17455 1.17851 1.18633 Alpha virt. eigenvalues -- 1.19585 1.20351 1.20860 1.21678 1.22162 Alpha virt. eigenvalues -- 1.23064 1.24205 1.24856 1.25185 1.26208 Alpha virt. eigenvalues -- 1.26572 1.26918 1.27753 1.28276 1.29171 Alpha virt. eigenvalues -- 1.30759 1.31254 1.32010 1.32736 1.33584 Alpha virt. eigenvalues -- 1.34253 1.34804 1.35080 1.35683 1.35981 Alpha virt. eigenvalues -- 1.37483 1.37739 1.38978 1.39287 1.39442 Alpha virt. eigenvalues -- 1.41173 1.41692 1.42737 1.43419 1.43861 Alpha virt. eigenvalues -- 1.44461 1.44683 1.46599 1.46822 1.47345 Alpha virt. eigenvalues -- 1.47765 1.48181 1.48973 1.50369 1.50857 Alpha virt. eigenvalues -- 1.51208 1.51972 1.52063 1.52793 1.53609 Alpha virt. eigenvalues -- 1.54314 1.55322 1.55718 1.56558 1.56991 Alpha virt. eigenvalues -- 1.57964 1.58546 1.59043 1.59746 1.60083 Alpha virt. eigenvalues -- 1.60955 1.61521 1.62047 1.62478 1.63038 Alpha virt. eigenvalues -- 1.63909 1.64086 1.65010 1.65638 1.66414 Alpha virt. eigenvalues -- 1.66978 1.67456 1.67932 1.68303 1.69034 Alpha virt. eigenvalues -- 1.70314 1.70884 1.71642 1.71758 1.72828 Alpha virt. eigenvalues -- 1.73452 1.73928 1.74540 1.74993 1.76380 Alpha virt. eigenvalues -- 1.76581 1.76923 1.78273 1.78423 1.79274 Alpha virt. eigenvalues -- 1.80183 1.80750 1.81694 1.82300 1.82641 Alpha virt. eigenvalues -- 1.83591 1.84599 1.85638 1.86477 1.87875 Alpha virt. eigenvalues -- 1.88798 1.90024 1.90303 1.91316 1.92073 Alpha virt. eigenvalues -- 1.92547 1.93916 1.94662 1.95798 1.96972 Alpha virt. eigenvalues -- 1.97665 1.98719 1.98827 1.99303 2.00635 Alpha virt. eigenvalues -- 2.01825 2.02869 2.03242 2.04108 2.04605 Alpha virt. eigenvalues -- 2.05568 2.06987 2.07554 2.09087 2.09517 Alpha virt. eigenvalues -- 2.10572 2.11445 2.12667 2.13249 2.13886 Alpha virt. eigenvalues -- 2.14286 2.15501 2.16154 2.17283 2.18505 Alpha virt. eigenvalues -- 2.19896 2.20036 2.21171 2.22357 2.23220 Alpha virt. eigenvalues -- 2.24481 2.24760 2.25855 2.26370 2.27528 Alpha virt. eigenvalues -- 2.29099 2.29304 2.29854 2.30759 2.31609 Alpha virt. eigenvalues -- 2.32209 2.34219 2.34694 2.36266 2.37131 Alpha virt. eigenvalues -- 2.38214 2.39440 2.39734 2.40167 2.40869 Alpha virt. eigenvalues -- 2.42002 2.42372 2.44019 2.44234 2.47033 Alpha virt. eigenvalues -- 2.48335 2.51450 2.52233 2.53801 2.54663 Alpha virt. eigenvalues -- 2.55455 2.57537 2.58048 2.58960 2.60537 Alpha virt. eigenvalues -- 2.61743 2.64812 2.66681 2.67661 2.68062 Alpha virt. eigenvalues -- 2.69767 2.71682 2.73923 2.74176 2.75883 Alpha virt. eigenvalues -- 2.77620 2.78354 2.79615 2.80200 2.83354 Alpha virt. eigenvalues -- 2.84414 2.87969 2.88268 2.91205 2.92382 Alpha virt. eigenvalues -- 2.93004 2.94191 2.96794 2.99399 3.00877 Alpha virt. eigenvalues -- 3.01472 3.03104 3.04833 3.08085 3.08835 Alpha virt. eigenvalues -- 3.10051 3.14254 3.15866 3.17746 3.18673 Alpha virt. eigenvalues -- 3.21362 3.23513 3.25074 3.25218 3.26406 Alpha virt. eigenvalues -- 3.27547 3.29724 3.30650 3.32806 3.33979 Alpha virt. eigenvalues -- 3.34979 3.35677 3.38095 3.39174 3.39720 Alpha virt. eigenvalues -- 3.40682 3.41979 3.44154 3.44801 3.45923 Alpha virt. eigenvalues -- 3.46853 3.47634 3.48941 3.49791 3.51334 Alpha virt. eigenvalues -- 3.52405 3.53846 3.54881 3.56141 3.57203 Alpha virt. eigenvalues -- 3.57748 3.58732 3.59386 3.60291 3.60652 Alpha virt. eigenvalues -- 3.62514 3.63707 3.64038 3.64897 3.67085 Alpha virt. eigenvalues -- 3.67668 3.68637 3.69603 3.70505 3.72571 Alpha virt. eigenvalues -- 3.73128 3.74643 3.75173 3.76511 3.77423 Alpha virt. eigenvalues -- 3.77528 3.79277 3.79589 3.80923 3.82026 Alpha virt. eigenvalues -- 3.82203 3.84225 3.84541 3.85271 3.86536 Alpha virt. eigenvalues -- 3.89023 3.89372 3.89868 3.92007 3.92868 Alpha virt. eigenvalues -- 3.93691 3.94857 3.94975 3.97489 3.98589 Alpha virt. eigenvalues -- 3.98872 4.00564 4.01639 4.02472 4.04519 Alpha virt. eigenvalues -- 4.05192 4.06155 4.07476 4.08228 4.10288 Alpha virt. eigenvalues -- 4.10764 4.11433 4.12865 4.13579 4.13962 Alpha virt. eigenvalues -- 4.15023 4.16235 4.17040 4.19299 4.19974 Alpha virt. eigenvalues -- 4.21671 4.22369 4.23011 4.23631 4.24141 Alpha virt. eigenvalues -- 4.26664 4.29785 4.30848 4.31086 4.32737 Alpha virt. eigenvalues -- 4.34397 4.35166 4.36489 4.36716 4.38966 Alpha virt. eigenvalues -- 4.39928 4.41583 4.42608 4.44648 4.46446 Alpha virt. eigenvalues -- 4.48062 4.49520 4.50671 4.51720 4.52676 Alpha virt. eigenvalues -- 4.53840 4.55191 4.56824 4.58164 4.59078 Alpha virt. eigenvalues -- 4.59831 4.60759 4.62836 4.63623 4.64491 Alpha virt. eigenvalues -- 4.66239 4.67117 4.67759 4.69391 4.70545 Alpha virt. eigenvalues -- 4.71271 4.72415 4.73779 4.76028 4.76797 Alpha virt. eigenvalues -- 4.78362 4.80439 4.81278 4.82988 4.84216 Alpha virt. eigenvalues -- 4.85624 4.85912 4.89521 4.90706 4.92049 Alpha virt. eigenvalues -- 4.93314 4.94153 4.96254 4.97553 4.99075 Alpha virt. eigenvalues -- 5.00863 5.03419 5.03811 5.05657 5.05942 Alpha virt. eigenvalues -- 5.07734 5.08802 5.10763 5.12312 5.13024 Alpha virt. eigenvalues -- 5.14598 5.16043 5.16363 5.18541 5.19522 Alpha virt. eigenvalues -- 5.20815 5.21368 5.22795 5.25164 5.25615 Alpha virt. eigenvalues -- 5.26871 5.28323 5.30332 5.31929 5.33050 Alpha virt. eigenvalues -- 5.34536 5.35561 5.37157 5.39032 5.40981 Alpha virt. eigenvalues -- 5.42979 5.44866 5.45646 5.46985 5.48069 Alpha virt. eigenvalues -- 5.50238 5.51024 5.52887 5.56179 5.57145 Alpha virt. eigenvalues -- 5.59930 5.60609 5.61667 5.64729 5.71250 Alpha virt. eigenvalues -- 5.72098 5.74760 5.79976 5.84339 5.86982 Alpha virt. eigenvalues -- 5.88219 5.91335 5.92291 5.95910 5.96458 Alpha virt. eigenvalues -- 5.97816 6.00024 6.01821 6.02784 6.04980 Alpha virt. eigenvalues -- 6.07012 6.08409 6.10001 6.12500 6.16046 Alpha virt. eigenvalues -- 6.19156 6.22853 6.25405 6.31794 6.33600 Alpha virt. eigenvalues -- 6.38111 6.40178 6.47574 6.51976 6.53571 Alpha virt. eigenvalues -- 6.55016 6.58257 6.59410 6.63044 6.64768 Alpha virt. eigenvalues -- 6.65663 6.68372 6.68796 6.71245 6.73026 Alpha virt. eigenvalues -- 6.74164 6.77419 6.78866 6.80953 6.81276 Alpha virt. eigenvalues -- 6.82398 6.83715 6.91248 6.93210 6.95807 Alpha virt. eigenvalues -- 6.96685 7.01247 7.02841 7.03761 7.05332 Alpha virt. eigenvalues -- 7.08363 7.11806 7.13969 7.16275 7.19608 Alpha virt. eigenvalues -- 7.24035 7.25640 7.30791 7.35622 7.40608 Alpha virt. eigenvalues -- 7.44344 7.48883 7.55107 7.60407 7.68683 Alpha virt. eigenvalues -- 7.73491 7.75305 7.86008 7.98075 8.06555 Alpha virt. eigenvalues -- 8.27828 8.39991 8.46092 14.38701 15.53203 Alpha virt. eigenvalues -- 15.97751 16.14959 17.23984 17.70625 18.00780 Alpha virt. eigenvalues -- 18.22095 19.35979 19.90108 Beta occ. eigenvalues -- -19.34691 -19.33275 -19.30966 -19.29161 -10.36776 Beta occ. eigenvalues -- -10.36463 -10.30148 -10.28792 -10.28478 -10.28437 Beta occ. eigenvalues -- -1.26755 -1.22783 -1.05029 -0.96620 -0.90151 Beta occ. eigenvalues -- -0.86222 -0.80294 -0.78545 -0.72808 -0.66322 Beta occ. eigenvalues -- -0.62885 -0.61143 -0.59477 -0.56737 -0.55036 Beta occ. eigenvalues -- -0.54744 -0.53130 -0.50617 -0.49565 -0.48825 Beta occ. eigenvalues -- -0.48137 -0.46957 -0.46357 -0.44600 -0.44217 Beta occ. eigenvalues -- -0.42340 -0.41092 -0.40596 -0.38429 -0.31623 Beta virt. eigenvalues -- -0.05231 0.02816 0.03378 0.03690 0.04040 Beta virt. eigenvalues -- 0.05091 0.05569 0.05699 0.05851 0.06393 Beta virt. eigenvalues -- 0.07607 0.07962 0.08069 0.08505 0.08990 Beta virt. eigenvalues -- 0.10199 0.10893 0.11161 0.11472 0.11805 Beta virt. eigenvalues -- 0.12222 0.12387 0.12989 0.14008 0.14306 Beta virt. eigenvalues -- 0.14398 0.14576 0.14789 0.15096 0.15743 Beta virt. eigenvalues -- 0.15760 0.16416 0.16803 0.17090 0.18049 Beta virt. eigenvalues -- 0.18172 0.18546 0.19203 0.20147 0.20577 Beta virt. eigenvalues -- 0.21343 0.21693 0.22377 0.22679 0.23363 Beta virt. eigenvalues -- 0.23806 0.23928 0.24212 0.24737 0.25176 Beta virt. eigenvalues -- 0.25756 0.26359 0.26440 0.27015 0.27382 Beta virt. eigenvalues -- 0.27746 0.28137 0.28818 0.29369 0.29987 Beta virt. eigenvalues -- 0.30373 0.30468 0.30686 0.31635 0.32129 Beta virt. eigenvalues -- 0.32926 0.33091 0.33868 0.33932 0.34382 Beta virt. eigenvalues -- 0.34558 0.35382 0.35495 0.35705 0.36517 Beta virt. eigenvalues -- 0.36853 0.37605 0.38094 0.38241 0.38981 Beta virt. eigenvalues -- 0.39257 0.39510 0.39653 0.40619 0.40750 Beta virt. eigenvalues -- 0.41338 0.41581 0.42016 0.42840 0.43047 Beta virt. eigenvalues -- 0.43680 0.43966 0.44148 0.44424 0.45001 Beta virt. eigenvalues -- 0.45113 0.45581 0.46212 0.46403 0.46658 Beta virt. eigenvalues -- 0.47432 0.47656 0.48502 0.48803 0.49280 Beta virt. eigenvalues -- 0.49828 0.50172 0.50825 0.51110 0.51918 Beta virt. eigenvalues -- 0.52262 0.53064 0.53316 0.54567 0.54670 Beta virt. eigenvalues -- 0.55032 0.55106 0.56102 0.56568 0.57256 Beta virt. eigenvalues -- 0.57610 0.57950 0.58440 0.58953 0.59242 Beta virt. eigenvalues -- 0.59678 0.60328 0.60573 0.61360 0.62111 Beta virt. eigenvalues -- 0.62488 0.62897 0.63031 0.63663 0.63841 Beta virt. eigenvalues -- 0.65744 0.66235 0.66802 0.67271 0.67836 Beta virt. eigenvalues -- 0.68248 0.69232 0.69704 0.70244 0.71493 Beta virt. eigenvalues -- 0.71761 0.73163 0.73648 0.73797 0.74835 Beta virt. eigenvalues -- 0.75346 0.75775 0.76645 0.77188 0.77906 Beta virt. eigenvalues -- 0.78455 0.78855 0.79922 0.80207 0.80806 Beta virt. eigenvalues -- 0.80890 0.81102 0.82173 0.82554 0.83445 Beta virt. eigenvalues -- 0.83661 0.83855 0.85037 0.85216 0.86237 Beta virt. eigenvalues -- 0.86603 0.86794 0.87623 0.88304 0.88705 Beta virt. eigenvalues -- 0.89016 0.89466 0.90123 0.91250 0.91868 Beta virt. eigenvalues -- 0.92214 0.92846 0.93017 0.94151 0.94567 Beta virt. eigenvalues -- 0.95756 0.96098 0.96202 0.96787 0.97009 Beta virt. eigenvalues -- 0.97706 0.98649 0.99025 0.99201 0.99633 Beta virt. eigenvalues -- 1.00567 1.00945 1.02009 1.02886 1.03386 Beta virt. eigenvalues -- 1.04141 1.04435 1.04551 1.04938 1.05536 Beta virt. eigenvalues -- 1.05649 1.06620 1.07658 1.08020 1.08804 Beta virt. eigenvalues -- 1.08922 1.09736 1.10753 1.11171 1.12566 Beta virt. eigenvalues -- 1.13268 1.13659 1.13862 1.14441 1.15375 Beta virt. eigenvalues -- 1.15923 1.16383 1.16797 1.17533 1.17953 Beta virt. eigenvalues -- 1.18698 1.19644 1.20472 1.20950 1.21756 Beta virt. eigenvalues -- 1.22296 1.23155 1.24313 1.24937 1.25252 Beta virt. eigenvalues -- 1.26299 1.26677 1.26963 1.27877 1.28333 Beta virt. eigenvalues -- 1.29231 1.30816 1.31296 1.32054 1.32778 Beta virt. eigenvalues -- 1.33634 1.34323 1.34942 1.35141 1.35792 Beta virt. eigenvalues -- 1.36062 1.37524 1.37810 1.39074 1.39328 Beta virt. eigenvalues -- 1.39539 1.41237 1.41760 1.42916 1.43508 Beta virt. eigenvalues -- 1.43932 1.44517 1.44794 1.46720 1.46930 Beta virt. eigenvalues -- 1.47466 1.47933 1.48292 1.49044 1.50458 Beta virt. eigenvalues -- 1.50985 1.51284 1.52125 1.52168 1.52902 Beta virt. eigenvalues -- 1.53678 1.54410 1.55416 1.55772 1.56652 Beta virt. eigenvalues -- 1.57034 1.58061 1.58689 1.59169 1.59873 Beta virt. eigenvalues -- 1.60181 1.61014 1.61623 1.62128 1.62557 Beta virt. eigenvalues -- 1.63089 1.64012 1.64218 1.65134 1.65803 Beta virt. eigenvalues -- 1.66537 1.67073 1.67535 1.68023 1.68359 Beta virt. eigenvalues -- 1.69154 1.70453 1.70961 1.71769 1.71890 Beta virt. eigenvalues -- 1.72973 1.73559 1.74038 1.74661 1.75185 Beta virt. eigenvalues -- 1.76494 1.76721 1.77072 1.78378 1.78581 Beta virt. eigenvalues -- 1.79343 1.80369 1.80888 1.81897 1.82436 Beta virt. eigenvalues -- 1.82871 1.83768 1.84799 1.85721 1.86547 Beta virt. eigenvalues -- 1.87926 1.88939 1.90247 1.90391 1.91537 Beta virt. eigenvalues -- 1.92254 1.92811 1.93986 1.94740 1.96030 Beta virt. eigenvalues -- 1.97093 1.97814 1.98897 1.99126 1.99453 Beta virt. eigenvalues -- 2.00818 2.01961 2.02947 2.03351 2.04220 Beta virt. eigenvalues -- 2.04694 2.05703 2.07216 2.07666 2.09207 Beta virt. eigenvalues -- 2.09655 2.10721 2.11565 2.12818 2.13495 Beta virt. eigenvalues -- 2.14019 2.14457 2.15659 2.16319 2.17411 Beta virt. eigenvalues -- 2.18672 2.20149 2.20232 2.21455 2.22503 Beta virt. eigenvalues -- 2.23374 2.24642 2.24891 2.25979 2.26599 Beta virt. eigenvalues -- 2.27686 2.29215 2.29556 2.30081 2.30874 Beta virt. eigenvalues -- 2.31735 2.32402 2.34411 2.34850 2.36509 Beta virt. eigenvalues -- 2.37503 2.38370 2.39642 2.39964 2.40350 Beta virt. eigenvalues -- 2.41106 2.42298 2.42631 2.44210 2.44571 Beta virt. eigenvalues -- 2.47215 2.48631 2.51780 2.52493 2.53978 Beta virt. eigenvalues -- 2.54895 2.55674 2.57798 2.58249 2.59231 Beta virt. eigenvalues -- 2.60798 2.62024 2.65096 2.66991 2.67832 Beta virt. eigenvalues -- 2.68350 2.69987 2.71946 2.74089 2.74465 Beta virt. eigenvalues -- 2.76161 2.77889 2.78561 2.79955 2.80443 Beta virt. eigenvalues -- 2.83586 2.84614 2.88184 2.88502 2.91430 Beta virt. eigenvalues -- 2.92888 2.93404 2.94426 2.97070 2.99671 Beta virt. eigenvalues -- 3.01189 3.01806 3.03447 3.05262 3.08555 Beta virt. eigenvalues -- 3.09205 3.10314 3.14548 3.16029 3.17963 Beta virt. eigenvalues -- 3.18928 3.21617 3.23803 3.25319 3.25409 Beta virt. eigenvalues -- 3.26581 3.27781 3.30098 3.30857 3.33185 Beta virt. eigenvalues -- 3.34273 3.35197 3.35901 3.38453 3.39370 Beta virt. eigenvalues -- 3.40023 3.40904 3.42264 3.44321 3.45056 Beta virt. eigenvalues -- 3.46150 3.47045 3.47770 3.49136 3.49925 Beta virt. eigenvalues -- 3.51484 3.52679 3.54079 3.55236 3.56274 Beta virt. eigenvalues -- 3.57439 3.57935 3.58920 3.59958 3.60628 Beta virt. eigenvalues -- 3.60856 3.62702 3.63819 3.64233 3.65084 Beta virt. eigenvalues -- 3.67309 3.67805 3.68837 3.69751 3.70757 Beta virt. eigenvalues -- 3.72728 3.73259 3.74780 3.75361 3.76587 Beta virt. eigenvalues -- 3.77597 3.77727 3.79501 3.79718 3.81268 Beta virt. eigenvalues -- 3.82262 3.82501 3.84396 3.84868 3.85410 Beta virt. eigenvalues -- 3.86756 3.89355 3.89551 3.90250 3.92146 Beta virt. eigenvalues -- 3.93102 3.93931 3.94984 3.95179 3.97813 Beta virt. eigenvalues -- 3.98909 3.99106 4.00811 4.02035 4.02707 Beta virt. eigenvalues -- 4.04880 4.05337 4.06596 4.07689 4.08329 Beta virt. eigenvalues -- 4.10511 4.11013 4.11584 4.12989 4.13797 Beta virt. eigenvalues -- 4.14181 4.15192 4.16575 4.17347 4.19465 Beta virt. eigenvalues -- 4.20211 4.21886 4.22601 4.23174 4.23852 Beta virt. eigenvalues -- 4.24279 4.26835 4.30058 4.31163 4.31375 Beta virt. eigenvalues -- 4.33012 4.34551 4.35582 4.36741 4.36936 Beta virt. eigenvalues -- 4.39139 4.40312 4.41863 4.42957 4.45020 Beta virt. eigenvalues -- 4.46606 4.48245 4.49860 4.50835 4.52050 Beta virt. eigenvalues -- 4.52960 4.54211 4.55370 4.57035 4.58447 Beta virt. eigenvalues -- 4.59250 4.60088 4.60970 4.63025 4.63771 Beta virt. eigenvalues -- 4.64721 4.66331 4.67235 4.67896 4.69555 Beta virt. eigenvalues -- 4.70699 4.71375 4.72552 4.74182 4.76143 Beta virt. eigenvalues -- 4.76891 4.78678 4.80573 4.81465 4.83059 Beta virt. eigenvalues -- 4.84300 4.85794 4.86114 4.89683 4.90890 Beta virt. eigenvalues -- 4.92147 4.93429 4.94285 4.96396 4.97874 Beta virt. eigenvalues -- 4.99185 5.00867 5.03525 5.03984 5.05759 Beta virt. eigenvalues -- 5.06063 5.07826 5.09011 5.10893 5.12466 Beta virt. eigenvalues -- 5.13319 5.14726 5.16129 5.16421 5.18674 Beta virt. eigenvalues -- 5.19686 5.21003 5.21508 5.22999 5.25262 Beta virt. eigenvalues -- 5.25783 5.27112 5.28524 5.30450 5.32055 Beta virt. eigenvalues -- 5.33156 5.34695 5.35673 5.37308 5.39080 Beta virt. eigenvalues -- 5.41191 5.43112 5.45006 5.45718 5.47236 Beta virt. eigenvalues -- 5.48210 5.50517 5.51129 5.53029 5.56299 Beta virt. eigenvalues -- 5.57290 5.60028 5.60727 5.61760 5.64838 Beta virt. eigenvalues -- 5.71605 5.72380 5.75113 5.80448 5.84468 Beta virt. eigenvalues -- 5.87061 5.88481 5.91499 5.92432 5.96021 Beta virt. eigenvalues -- 5.96825 5.98516 6.00116 6.02070 6.02928 Beta virt. eigenvalues -- 6.05121 6.07113 6.08665 6.10191 6.12799 Beta virt. eigenvalues -- 6.16304 6.19814 6.22962 6.26294 6.32428 Beta virt. eigenvalues -- 6.34055 6.38250 6.40472 6.47797 6.52909 Beta virt. eigenvalues -- 6.53843 6.55235 6.58577 6.60139 6.63350 Beta virt. eigenvalues -- 6.65242 6.66782 6.68500 6.69167 6.72304 Beta virt. eigenvalues -- 6.73638 6.74487 6.77714 6.79627 6.81166 Beta virt. eigenvalues -- 6.81739 6.83350 6.84732 6.91795 6.93401 Beta virt. eigenvalues -- 6.95896 6.98219 7.01632 7.03954 7.04111 Beta virt. eigenvalues -- 7.06360 7.09247 7.13432 7.15653 7.17131 Beta virt. eigenvalues -- 7.20141 7.25276 7.26896 7.31562 7.36915 Beta virt. eigenvalues -- 7.41498 7.44882 7.49767 7.55787 7.61669 Beta virt. eigenvalues -- 7.69281 7.75225 7.75968 7.86518 7.98953 Beta virt. eigenvalues -- 8.08349 8.27982 8.40234 8.46580 14.40171 Beta virt. eigenvalues -- 15.53333 15.97923 16.15275 17.24356 17.70793 Beta virt. eigenvalues -- 18.00863 18.22189 19.36144 19.90405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.991644 0.313149 0.472675 0.540792 -0.500164 -0.360410 2 H 0.313149 0.485778 -0.071802 -0.028869 -0.113143 0.076185 3 H 0.472675 -0.071802 0.448979 0.031710 -0.010118 -0.112104 4 H 0.540792 -0.028869 0.031710 0.441399 -0.138359 -0.039907 5 C -0.500164 -0.113143 -0.010118 -0.138359 8.098291 -1.094144 6 C -0.360410 0.076185 -0.112104 -0.039907 -1.094144 7.396313 7 H 0.031886 0.006669 -0.009299 -0.000893 -0.234278 0.386182 8 C -0.032591 -0.017162 -0.005876 0.004298 -0.074528 -0.406706 9 H 0.000039 -0.004050 0.000829 0.000146 -0.011954 -0.196149 10 H -0.005075 0.004651 -0.001622 0.000061 0.005385 0.052207 11 C 0.020504 0.018084 -0.000413 0.003640 -0.099178 0.050132 12 H -0.015028 -0.008769 -0.001608 -0.001511 0.079197 -0.051296 13 H 0.005048 0.002439 0.000151 0.000226 -0.031355 0.007287 14 H 0.004790 0.001521 -0.000978 0.000402 -0.008681 -0.027367 15 C -0.184194 -0.026974 0.006426 -0.051276 -0.658587 0.024033 16 H 0.033589 -0.006510 0.006861 0.006169 0.073567 -0.132305 17 H -0.029694 -0.019096 0.002968 -0.001609 0.069391 0.018433 18 H -0.052016 0.016502 -0.011062 -0.025313 -0.304348 0.042659 19 O 0.026281 0.016143 0.006236 0.008545 -1.020408 0.380586 20 O -0.003713 0.002119 -0.002929 -0.001763 0.005544 -0.197313 21 O 0.042731 0.020967 0.017868 -0.003911 -0.064043 -0.393725 22 O -0.008221 -0.009933 0.002463 0.000286 0.038820 -0.188866 23 H -0.003755 0.000127 -0.001171 -0.000290 -0.004538 -0.007881 7 8 9 10 11 12 1 C 0.031886 -0.032591 0.000039 -0.005075 0.020504 -0.015028 2 H 0.006669 -0.017162 -0.004050 0.004651 0.018084 -0.008769 3 H -0.009299 -0.005876 0.000829 -0.001622 -0.000413 -0.001608 4 H -0.000893 0.004298 0.000146 0.000061 0.003640 -0.001511 5 C -0.234278 -0.074528 -0.011954 0.005385 -0.099178 0.079197 6 C 0.386182 -0.406706 -0.196149 0.052207 0.050132 -0.051296 7 H 0.622811 -0.088082 -0.046886 -0.032013 0.022351 -0.001482 8 C -0.088082 6.039909 0.513294 0.300611 -0.014251 0.057876 9 H -0.046886 0.513294 0.836798 -0.180979 -0.142414 0.022528 10 H -0.032013 0.300611 -0.180979 0.722627 -0.018520 -0.029070 11 C 0.022351 -0.014251 -0.142414 -0.018520 5.947110 0.261791 12 H -0.001482 0.057876 0.022528 -0.029070 0.261791 0.459545 13 H 0.002286 -0.078433 -0.023183 0.000053 0.502398 -0.065324 14 H 0.000214 0.021214 -0.015224 0.010753 0.392975 0.002650 15 C -0.079753 0.027450 0.026877 0.009557 -0.036251 -0.002302 16 H -0.042487 0.011126 0.002777 -0.014958 -0.001518 0.001227 17 H -0.005575 -0.015634 0.008985 -0.032974 -0.001920 0.006613 18 H 0.007145 0.007939 -0.001019 0.014002 -0.003485 -0.002830 19 O 0.060583 -0.002802 -0.000123 0.008713 0.006943 -0.002727 20 O 0.019904 0.021022 -0.000259 0.000909 0.001537 -0.001201 21 O -0.014590 0.060462 0.031745 -0.004421 0.005417 0.002354 22 O 0.004078 -0.015848 -0.074676 0.024133 0.006445 -0.001590 23 H 0.030256 0.003264 -0.002656 -0.001200 -0.004086 -0.000097 13 14 15 16 17 18 1 C 0.005048 0.004790 -0.184194 0.033589 -0.029694 -0.052016 2 H 0.002439 0.001521 -0.026974 -0.006510 -0.019096 0.016502 3 H 0.000151 -0.000978 0.006426 0.006861 0.002968 -0.011062 4 H 0.000226 0.000402 -0.051276 0.006169 -0.001609 -0.025313 5 C -0.031355 -0.008681 -0.658587 0.073567 0.069391 -0.304348 6 C 0.007287 -0.027367 0.024033 -0.132305 0.018433 0.042659 7 H 0.002286 0.000214 -0.079753 -0.042487 -0.005575 0.007145 8 C -0.078433 0.021214 0.027450 0.011126 -0.015634 0.007939 9 H -0.023183 -0.015224 0.026877 0.002777 0.008985 -0.001019 10 H 0.000053 0.010753 0.009557 -0.014958 -0.032974 0.014002 11 C 0.502398 0.392975 -0.036251 -0.001518 -0.001920 -0.003485 12 H -0.065324 0.002650 -0.002302 0.001227 0.006613 -0.002830 13 H 0.458510 0.001081 -0.002149 -0.001358 -0.000053 -0.000053 14 H 0.001081 0.370310 -0.001438 0.000413 -0.001269 0.000057 15 C -0.002149 -0.001438 6.978327 0.365076 0.280949 0.631068 16 H -0.001358 0.000413 0.365076 0.476148 -0.010593 -0.079058 17 H -0.000053 -0.001269 0.280949 -0.010593 0.461978 -0.053183 18 H -0.000053 0.000057 0.631068 -0.079058 -0.053183 0.638222 19 O 0.000962 0.000074 0.099818 -0.028194 -0.010257 0.042046 20 O 0.000473 0.000493 -0.012512 -0.000452 -0.008358 0.008066 21 O 0.001654 0.016726 0.011509 -0.001388 0.002878 0.003332 22 O -0.000214 0.006629 -0.001334 0.000877 -0.001014 -0.000120 23 H -0.000205 0.000007 -0.000173 -0.000620 0.000164 0.000103 19 20 21 22 23 1 C 0.026281 -0.003713 0.042731 -0.008221 -0.003755 2 H 0.016143 0.002119 0.020967 -0.009933 0.000127 3 H 0.006236 -0.002929 0.017868 0.002463 -0.001171 4 H 0.008545 -0.001763 -0.003911 0.000286 -0.000290 5 C -1.020408 0.005544 -0.064043 0.038820 -0.004538 6 C 0.380586 -0.197313 -0.393725 -0.188866 -0.007881 7 H 0.060583 0.019904 -0.014590 0.004078 0.030256 8 C -0.002802 0.021022 0.060462 -0.015848 0.003264 9 H -0.000123 -0.000259 0.031745 -0.074676 -0.002656 10 H 0.008713 0.000909 -0.004421 0.024133 -0.001200 11 C 0.006943 0.001537 0.005417 0.006445 -0.004086 12 H -0.002727 -0.001201 0.002354 -0.001590 -0.000097 13 H 0.000962 0.000473 0.001654 -0.000214 -0.000205 14 H 0.000074 0.000493 0.016726 0.006629 0.000007 15 C 0.099818 -0.012512 0.011509 -0.001334 -0.000173 16 H -0.028194 -0.000452 -0.001388 0.000877 -0.000620 17 H -0.010257 -0.008358 0.002878 -0.001014 0.000164 18 H 0.042046 0.008066 0.003332 -0.000120 0.000103 19 O 9.268894 -0.198163 0.019248 0.004960 -0.001487 20 O -0.198163 8.900679 0.013385 0.008660 -0.000795 21 O 0.019248 0.013385 9.033152 -0.286188 0.056641 22 O 0.004960 0.008660 -0.286188 8.675591 0.142036 23 H -0.001487 -0.000795 0.056641 0.142036 0.652718 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.063413 -0.019780 0.007487 0.015814 -0.035292 -0.065460 2 H -0.019780 0.012616 -0.002633 -0.005453 0.008563 0.006387 3 H 0.007487 -0.002633 -0.000761 0.001918 -0.003581 -0.006901 4 H 0.015814 -0.005453 0.001918 0.005337 -0.009889 -0.009811 5 C -0.035292 0.008563 -0.003581 -0.009889 0.083632 -0.107090 6 C -0.065460 0.006387 -0.006901 -0.009811 -0.107090 1.044927 7 H -0.005821 0.000217 -0.001337 -0.000029 -0.037475 0.075500 8 C 0.011629 -0.000668 0.000874 0.000598 0.024693 -0.088001 9 H 0.000938 0.000048 0.000066 0.000029 0.006744 -0.034617 10 H 0.001411 -0.000007 0.000059 0.000093 -0.005516 -0.000191 11 C -0.001127 0.000498 -0.000471 -0.000003 -0.005957 0.015707 12 H -0.004182 0.001476 -0.000421 -0.000533 0.001921 0.004159 13 H 0.000663 -0.000079 0.000062 0.000054 -0.000539 -0.001107 14 H -0.000828 0.000018 -0.000095 -0.000090 0.000409 0.003033 15 C 0.010106 -0.002096 0.001250 0.001535 0.010957 -0.038525 16 H 0.004523 -0.000544 0.000317 0.000435 -0.002288 -0.016904 17 H -0.005310 0.001634 -0.000401 -0.001083 0.005133 0.004008 18 H 0.002265 -0.000600 0.000439 0.000917 -0.003288 -0.001955 19 O 0.002377 0.000603 -0.000873 0.001469 -0.008796 0.024185 20 O 0.010954 -0.001192 0.001840 0.000387 0.054371 -0.170323 21 O 0.007892 -0.000223 0.000153 0.001346 0.012360 -0.080173 22 O 0.004954 -0.000791 0.001053 0.000311 0.007934 -0.044406 23 H -0.000696 -0.000019 -0.000086 -0.000016 -0.001306 0.008715 7 8 9 10 11 12 1 C -0.005821 0.011629 0.000938 0.001411 -0.001127 -0.004182 2 H 0.000217 -0.000668 0.000048 -0.000007 0.000498 0.001476 3 H -0.001337 0.000874 0.000066 0.000059 -0.000471 -0.000421 4 H -0.000029 0.000598 0.000029 0.000093 -0.000003 -0.000533 5 C -0.037475 0.024693 0.006744 -0.005516 -0.005957 0.001921 6 C 0.075500 -0.088001 -0.034617 -0.000191 0.015707 0.004159 7 H -0.078015 0.008546 -0.002349 0.004390 -0.001528 -0.000546 8 C 0.008546 0.007094 0.019322 -0.006168 -0.007488 -0.003315 9 H -0.002349 0.019322 0.019860 -0.000242 -0.006424 -0.001314 10 H 0.004390 -0.006168 -0.000242 -0.003120 0.002419 -0.000142 11 C -0.001528 -0.007488 -0.006424 0.002419 0.044797 -0.003021 12 H -0.000546 -0.003315 -0.001314 -0.000142 -0.003021 0.008355 13 H 0.000056 -0.000955 0.000076 0.000165 0.004547 -0.004350 14 H 0.000098 -0.002326 -0.002114 0.000844 -0.001246 0.002314 15 C -0.001876 0.004412 0.000770 -0.000122 -0.000965 -0.001950 16 H -0.001369 0.001495 0.000515 0.000520 -0.000457 -0.000612 17 H -0.000475 -0.001024 -0.000292 0.001517 -0.000078 0.001640 18 H 0.000448 0.000165 0.000054 -0.000423 0.000025 -0.000207 19 O 0.005034 -0.001701 -0.000516 -0.000058 0.000615 0.000135 20 O -0.062519 0.007624 0.001636 0.000779 -0.001758 -0.000715 21 O -0.000043 -0.009647 -0.001526 0.000640 0.003209 0.002039 22 O -0.003612 0.017599 0.004701 -0.000321 -0.003156 -0.001437 23 H 0.000701 -0.002574 -0.000460 -0.000031 0.000268 0.000097 13 14 15 16 17 18 1 C 0.000663 -0.000828 0.010106 0.004523 -0.005310 0.002265 2 H -0.000079 0.000018 -0.002096 -0.000544 0.001634 -0.000600 3 H 0.000062 -0.000095 0.001250 0.000317 -0.000401 0.000439 4 H 0.000054 -0.000090 0.001535 0.000435 -0.001083 0.000917 5 C -0.000539 0.000409 0.010957 -0.002288 0.005133 -0.003288 6 C -0.001107 0.003033 -0.038525 -0.016904 0.004008 -0.001955 7 H 0.000056 0.000098 -0.001876 -0.001369 -0.000475 0.000448 8 C -0.000955 -0.002326 0.004412 0.001495 -0.001024 0.000165 9 H 0.000076 -0.002114 0.000770 0.000515 -0.000292 0.000054 10 H 0.000165 0.000844 -0.000122 0.000520 0.001517 -0.000423 11 C 0.004547 -0.001246 -0.000965 -0.000457 -0.000078 0.000025 12 H -0.004350 0.002314 -0.001950 -0.000612 0.001640 -0.000207 13 H 0.006749 -0.002378 0.000687 0.000157 -0.000470 0.000060 14 H -0.002378 0.000003 -0.000144 -0.000048 0.000234 -0.000023 15 C 0.000687 -0.000144 -0.000890 0.005814 -0.003226 -0.001035 16 H 0.000157 -0.000048 0.005814 0.005521 -0.004260 0.001153 17 H -0.000470 0.000234 -0.003226 -0.004260 0.002431 0.001589 18 H 0.000060 -0.000023 -0.001035 0.001153 0.001589 -0.001086 19 O -0.000056 -0.000011 -0.003296 0.002372 -0.000599 -0.000470 20 O 0.000280 -0.000163 0.007274 0.002737 -0.000418 0.000250 21 O -0.000897 -0.000040 0.002764 0.001030 -0.000202 0.000084 22 O 0.000578 -0.000473 0.001388 0.000333 -0.000190 0.000054 23 H -0.000054 0.000071 -0.000147 -0.000042 0.000019 -0.000016 19 20 21 22 23 1 C 0.002377 0.010954 0.007892 0.004954 -0.000696 2 H 0.000603 -0.001192 -0.000223 -0.000791 -0.000019 3 H -0.000873 0.001840 0.000153 0.001053 -0.000086 4 H 0.001469 0.000387 0.001346 0.000311 -0.000016 5 C -0.008796 0.054371 0.012360 0.007934 -0.001306 6 C 0.024185 -0.170323 -0.080173 -0.044406 0.008715 7 H 0.005034 -0.062519 -0.000043 -0.003612 0.000701 8 C -0.001701 0.007624 -0.009647 0.017599 -0.002574 9 H -0.000516 0.001636 -0.001526 0.004701 -0.000460 10 H -0.000058 0.000779 0.000640 -0.000321 -0.000031 11 C 0.000615 -0.001758 0.003209 -0.003156 0.000268 12 H 0.000135 -0.000715 0.002039 -0.001437 0.000097 13 H -0.000056 0.000280 -0.000897 0.000578 -0.000054 14 H -0.000011 -0.000163 -0.000040 -0.000473 0.000071 15 C -0.003296 0.007274 0.002764 0.001388 -0.000147 16 H 0.002372 0.002737 0.001030 0.000333 -0.000042 17 H -0.000599 -0.000418 -0.000202 -0.000190 0.000019 18 H -0.000470 0.000250 0.000084 0.000054 -0.000016 19 O 0.058262 -0.041591 -0.006267 -0.002851 0.000659 20 O -0.041591 0.620788 0.016284 0.007020 -0.001999 21 O -0.006267 0.016284 0.156308 -0.017950 0.002278 22 O -0.002851 0.007020 -0.017950 0.028032 -0.004387 23 H 0.000659 -0.001999 0.002278 -0.004387 0.003654 Mulliken charges and spin densities: 1 2 1 C -1.288268 0.005930 2 H 0.341972 -0.002022 3 H 0.231816 -0.002040 4 H 0.256029 0.003337 5 C 1.997633 -0.004300 6 C 0.774156 0.521157 7 H 0.360974 -0.102003 8 C -0.316552 -0.019816 9 H 0.255556 0.004904 10 H 0.167173 -0.003504 11 C -0.917291 0.038405 12 H 0.291057 -0.000609 13 H 0.219759 0.003249 14 H 0.224650 -0.002953 15 C -1.404148 -0.007317 16 H 0.341611 0.000398 17 H 0.338870 0.000181 18 H 0.121347 -0.001600 19 O -0.685871 0.028626 20 O -0.555332 0.451545 21 O -0.571803 0.089419 22 O -0.326975 -0.005617 23 H 0.143638 0.004629 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.458450 0.005205 5 C 1.997633 -0.004300 6 C 0.774156 0.521157 8 C 0.106177 -0.018415 11 C -0.181826 0.038092 15 C -0.602320 -0.008337 19 O -0.685871 0.028626 20 O -0.194358 0.349541 21 O -0.571803 0.089419 22 O -0.183337 -0.000988 Electronic spatial extent (au): = 1474.1253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8573 Y= 1.9157 Z= 0.0257 Tot= 2.6684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9915 YY= -57.3071 ZZ= -61.8408 XY= 5.8557 XZ= 3.9189 YZ= -0.7488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2783 YY= 4.4060 ZZ= -0.1277 XY= 5.8557 XZ= 3.9189 YZ= -0.7488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4783 YYY= -34.9584 ZZZ= 1.4881 XYY= -16.5426 XXY= 4.2193 XXZ= 0.6354 XZZ= -1.2547 YZZ= -2.3782 YYZ= 1.8558 XYZ= -2.5535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -908.1041 YYYY= -543.6644 ZZZZ= -368.6861 XXXY= 18.1754 XXXZ= 7.3219 YYYX= 50.4794 YYYZ= -6.5910 ZZZX= -2.7133 ZZZY= -4.2334 XXYY= -240.8759 XXZZ= -212.5555 YYZZ= -166.4057 XXYZ= -1.4253 YYXZ= 4.3582 ZZXY= 4.6122 N-N= 6.243737039794D+02 E-N=-2.506538403713D+03 KE= 5.340450602189D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00119 1.33597 0.47671 0.44563 2 H(1) 0.00020 0.91238 0.32556 0.30434 3 H(1) -0.00015 -0.69260 -0.24714 -0.23103 4 H(1) 0.00084 3.74264 1.33547 1.24841 5 C(13) -0.01464 -16.46328 -5.87451 -5.49156 6 C(13) 0.05086 57.18015 20.40330 19.07325 7 H(1) -0.01617 -72.29979 -25.79836 -24.11661 8 C(13) 0.00086 0.96926 0.34586 0.32331 9 H(1) 0.00431 19.25279 6.86988 6.42204 10 H(1) 0.00021 0.92359 0.32956 0.30808 11 C(13) 0.02116 23.78731 8.48790 7.93459 12 H(1) -0.00049 -2.17000 -0.77431 -0.72383 13 H(1) 0.00145 6.46094 2.30543 2.15514 14 H(1) -0.00059 -2.62297 -0.93594 -0.87493 15 C(13) -0.00002 -0.02265 -0.00808 -0.00756 16 H(1) -0.00012 -0.54994 -0.19623 -0.18344 17 H(1) -0.00008 -0.36949 -0.13184 -0.12325 18 H(1) 0.00001 0.06312 0.02252 0.02106 19 O(17) 0.03990 -24.18553 -8.63000 -8.06742 20 O(17) 0.03959 -23.99658 -8.56258 -8.00440 21 O(17) 0.01975 -11.97407 -4.27265 -3.99412 22 O(17) 0.02704 -16.39450 -5.84997 -5.46862 23 H(1) 0.00130 5.79015 2.06607 1.93139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004291 -0.005366 0.009657 2 Atom -0.002571 0.000424 0.002147 3 Atom -0.001952 -0.003911 0.005862 4 Atom -0.000077 -0.001240 0.001316 5 Atom 0.024764 -0.010482 -0.014282 6 Atom -0.256907 0.151776 0.105131 7 Atom 0.083231 -0.032015 -0.051215 8 Atom 0.000987 0.015314 -0.016301 9 Atom 0.008655 -0.006783 -0.001872 10 Atom -0.005515 0.003910 0.001605 11 Atom -0.001442 0.008188 -0.006746 12 Atom -0.002182 0.005466 -0.003285 13 Atom 0.000378 0.000534 -0.000911 14 Atom 0.001628 -0.000430 -0.001198 15 Atom -0.000498 0.004410 -0.003913 16 Atom -0.001940 0.005894 -0.003954 17 Atom -0.001879 0.005715 -0.003836 18 Atom 0.000241 0.002793 -0.003034 19 Atom 0.136646 0.027990 -0.164636 20 Atom 1.923480 -0.986770 -0.936710 21 Atom 0.095552 -0.017127 -0.078425 22 Atom -0.031416 0.025434 0.005982 23 Atom 0.000762 0.003604 -0.004366 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001018 0.006172 0.003413 2 Atom 0.000706 0.000931 0.005241 3 Atom 0.000529 0.002570 0.001358 4 Atom 0.001576 0.002104 0.002631 5 Atom -0.019605 0.005494 0.004832 6 Atom -0.140398 -0.130507 0.438459 7 Atom -0.104456 -0.065576 0.055060 8 Atom -0.024506 0.005749 -0.004508 9 Atom -0.003216 0.008491 -0.001366 10 Atom -0.004368 0.002111 -0.008659 11 Atom -0.027389 -0.019652 0.022990 12 Atom -0.001578 0.000521 0.004264 13 Atom -0.004722 0.001718 -0.001206 14 Atom -0.004189 -0.004728 0.000372 15 Atom 0.005113 -0.003148 -0.001240 16 Atom 0.003535 -0.002851 -0.004298 17 Atom 0.002522 -0.000359 -0.000481 18 Atom 0.003688 0.000293 0.000945 19 Atom 0.201711 -0.095877 -0.080170 20 Atom -0.248032 -0.437156 0.044201 21 Atom -0.303491 -0.264292 0.232696 22 Atom 0.015564 0.013139 0.024604 23 Atom 0.006205 -0.000819 -0.000665 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -0.903 -0.322 -0.301 0.8501 0.3504 -0.3932 1 C(13) Bbb -0.0060 -0.801 -0.286 -0.267 -0.3977 0.9165 -0.0431 Bcc 0.0127 1.704 0.608 0.568 0.3453 0.1930 0.9184 Baa -0.0040 -2.150 -0.767 -0.717 0.0484 0.7580 -0.6505 2 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.9911 -0.1175 -0.0632 Bcc 0.0067 3.598 1.284 1.200 0.1243 0.6416 0.7569 Baa -0.0041 -2.196 -0.784 -0.733 -0.1175 0.9876 -0.1042 3 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.9510 0.0817 -0.2980 Bcc 0.0068 3.643 1.300 1.215 0.2858 0.1341 0.9489 Baa -0.0029 -1.556 -0.555 -0.519 -0.1298 0.8697 -0.4762 4 H(1) Bbb -0.0016 -0.831 -0.297 -0.277 0.8566 -0.1436 -0.4956 Bcc 0.0045 2.387 0.852 0.796 0.4994 0.4723 0.7264 Baa -0.0239 -3.207 -1.144 -1.070 0.3607 0.7343 -0.5751 5 C(13) Bbb -0.0098 -1.315 -0.469 -0.439 0.1820 0.5493 0.8156 Bcc 0.0337 4.522 1.614 1.508 0.9147 -0.3988 0.0646 Baa -0.3109 -41.723 -14.888 -13.917 0.1541 0.7039 -0.6934 6 C(13) Bbb -0.2990 -40.122 -14.317 -13.383 0.9642 0.0463 0.2612 Bcc 0.6099 81.845 29.204 27.301 -0.2159 0.7088 0.6715 Baa -0.1025 -54.693 -19.516 -18.244 0.2703 0.8087 -0.5225 7 H(1) Bbb -0.0738 -39.401 -14.059 -13.143 0.5392 0.3224 0.7780 Bcc 0.1764 94.093 33.575 31.386 0.7976 -0.4920 -0.3489 Baa -0.0192 -2.578 -0.920 -0.860 -0.6289 -0.3561 0.6911 8 C(13) Bbb -0.0155 -2.073 -0.740 -0.692 0.4968 0.4997 0.7096 Bcc 0.0347 4.651 1.660 1.551 -0.5981 0.7896 -0.1373 Baa -0.0075 -4.008 -1.430 -1.337 0.3141 0.9156 -0.2512 9 H(1) Bbb -0.0065 -3.443 -1.228 -1.148 -0.3953 0.3667 0.8422 Bcc 0.0140 7.450 2.658 2.485 0.8632 -0.1652 0.4771 Baa -0.0077 -4.082 -1.457 -1.362 0.7776 0.5378 0.3258 10 H(1) Bbb -0.0050 -2.694 -0.961 -0.899 -0.5770 0.4045 0.7095 Bcc 0.0127 6.776 2.418 2.260 -0.2498 0.7397 -0.6248 Baa -0.0245 -3.286 -1.173 -1.096 0.8155 0.5435 0.1990 11 C(13) Bbb -0.0234 -3.143 -1.122 -1.049 0.1299 -0.5071 0.8521 Bcc 0.0479 6.430 2.294 2.145 -0.5640 0.6690 0.4841 Baa -0.0054 -2.878 -1.027 -0.960 -0.3294 -0.3861 0.8616 12 H(1) Bbb -0.0020 -1.054 -0.376 -0.352 0.9348 -0.0052 0.3551 Bcc 0.0074 3.932 1.403 1.312 -0.1327 0.9224 0.3627 Baa -0.0043 -2.303 -0.822 -0.768 0.7262 0.6755 -0.1273 13 H(1) Bbb -0.0015 -0.799 -0.285 -0.267 -0.1128 0.2998 0.9473 Bcc 0.0058 3.102 1.107 1.035 0.6781 -0.6736 0.2940 Baa -0.0059 -3.126 -1.115 -1.043 0.6433 0.4542 0.6163 14 H(1) Bbb -0.0011 -0.600 -0.214 -0.200 0.0703 0.7666 -0.6383 Bcc 0.0070 3.726 1.329 1.243 0.7624 -0.4540 -0.4612 Baa -0.0061 -0.822 -0.293 -0.274 0.6156 -0.2094 0.7598 15 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 -0.5640 0.5563 0.6103 Bcc 0.0083 1.108 0.395 0.370 0.5504 0.8042 -0.2243 Baa -0.0063 -3.337 -1.191 -1.113 0.4302 0.1872 0.8831 16 H(1) Bbb -0.0029 -1.569 -0.560 -0.524 0.8258 -0.4769 -0.3012 Bcc 0.0092 4.906 1.751 1.637 0.3647 0.8588 -0.3598 Baa -0.0039 -2.081 -0.743 -0.694 0.1686 0.0051 0.9857 17 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 0.9422 -0.2947 -0.1596 Bcc 0.0065 3.472 1.239 1.158 0.2897 0.9556 -0.0545 Baa -0.0032 -1.733 -0.618 -0.578 0.2150 -0.2777 0.9363 18 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.7907 -0.5132 -0.3338 Bcc 0.0055 2.947 1.051 0.983 0.5732 0.8121 0.1093 Baa -0.1970 14.253 5.086 4.754 0.1518 0.2083 0.9662 19 O(17) Bbb -0.1262 9.132 3.259 3.046 -0.6232 0.7789 -0.0700 Bcc 0.3232 -23.385 -8.344 -7.800 0.7672 0.5916 -0.2480 Baa -1.0126 73.272 26.145 24.441 -0.0130 0.8298 -0.5579 20 O(17) Bbb -0.9974 72.168 25.751 24.073 0.1691 0.5518 0.8167 Bcc 2.0100 -145.440 -51.897 -48.514 0.9855 -0.0837 -0.1475 Baa -0.2825 20.444 7.295 6.820 -0.0419 -0.6853 0.7271 21 O(17) Bbb -0.2637 19.083 6.809 6.365 0.7447 0.4637 0.4799 Bcc 0.5463 -39.527 -14.104 -13.185 0.6660 -0.5616 -0.4910 Baa -0.0368 2.662 0.950 0.888 0.9656 -0.1608 -0.2042 22 O(17) Bbb -0.0106 0.766 0.273 0.256 0.0737 -0.5839 0.8084 Bcc 0.0474 -3.428 -1.223 -1.144 0.2492 0.7957 0.5520 Baa -0.0046 -2.442 -0.871 -0.815 0.4306 -0.2562 0.8654 23 H(1) Bbb -0.0041 -2.163 -0.772 -0.721 0.6537 -0.5726 -0.4947 Bcc 0.0086 4.605 1.643 1.536 0.6224 0.7787 -0.0791 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.0605089721,0.620956381,1.7486934503\H,0.4160957392,1.4 720839871,1.9646712076\H,0.7358434152,-0.2249497714,2.3480949862\H,2.0 806610986,0.8824992172,2.0278988779\C,1.0138828347,0.294132333,0.26656 03154\C,-0.3670708888,-0.1994946021,-0.2558886954\H,0.2805602659,-0.97 88820799,-1.0921907257\C,-1.3294853734,0.7184610166,-0.9602448133\H,-2 .1011933755,0.1098089642,-1.4286840245\H,-0.7956011899,1.2247623035,-1 .7626958921\C,-1.9820507342,1.736196238,-0.0216990244\H,-1.2436019544, 2.4043077257,0.4220846511\H,-2.6982415869,2.3472646516,-0.569312226\H, -2.5111109812,1.2326031834,0.7859365951\C,1.5504463885,1.4416867761,-0 .5791776981\H,1.5826587847,1.1709469428,-1.6322091877\H,0.9436968026,2 .3385411893,-0.4596300675\H,2.564115464,1.6672006736,-0.2514567753\O,1 .8172703084,-0.8801075927,0.0857590198\O,1.488320934,-1.343873921,-1.1 873943213\O,-0.9131717769,-0.9916342861,0.7359093092\O,-2.0689215057,- 1.6644282889,0.2513036041\H,-1.7235356411,-2.5583230409,0.1474914348\\ Version=EM64L-G09RevD.01\State=2-A\HF=-537.1308111\S2=0.759747\S2-1=0. \S2A=0.750047\RMSD=5.056e-09\RMSF=2.301e-06\Dipole=-0.7345541,0.749682 1,0.0229642\Quadrupole=-3.1961805,3.3339307,-0.1377502,4.2810384,2.984 4697,-0.5213624\PG=C01 [X(C6H13O4)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 8 days 2 hours 44 minutes 48.3 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 03:37:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.0605089721,0.620956381,1.7486934503 H,0,0.4160957392,1.4720839871,1.9646712076 H,0,0.7358434152,-0.2249497714,2.3480949862 H,0,2.0806610986,0.8824992172,2.0278988779 C,0,1.0138828347,0.294132333,0.2665603154 C,0,-0.3670708888,-0.1994946021,-0.2558886954 H,0,0.2805602659,-0.9788820799,-1.0921907257 C,0,-1.3294853734,0.7184610166,-0.9602448133 H,0,-2.1011933755,0.1098089642,-1.4286840245 H,0,-0.7956011899,1.2247623035,-1.7626958921 C,0,-1.9820507342,1.736196238,-0.0216990244 H,0,-1.2436019544,2.4043077257,0.4220846511 H,0,-2.6982415869,2.3472646516,-0.569312226 H,0,-2.5111109812,1.2326031834,0.7859365951 C,0,1.5504463885,1.4416867761,-0.5791776981 H,0,1.5826587847,1.1709469428,-1.6322091877 H,0,0.9436968026,2.3385411893,-0.4596300675 H,0,2.564115464,1.6672006736,-0.2514567753 O,0,1.8172703084,-0.8801075927,0.0857590198 O,0,1.488320934,-1.343873921,-1.1873943213 O,0,-0.9131717769,-0.9916342861,0.7359093092 O,0,-2.0689215057,-1.6644282889,0.2513036041 H,0,-1.7235356411,-2.5583230409,0.1474914348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5185 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5568 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5232 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4342 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3139 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.505 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2653 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5305 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0889 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0889 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3943 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4224 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7982 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3954 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0947 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9863 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2091 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3022 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 115.027 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.6535 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 106.3836 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.4091 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 101.2434 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.4574 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 87.9632 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 122.0669 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 106.9456 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 112.2797 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.1562 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 115.6485 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 133.5915 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 108.279 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 108.3618 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.032 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.8837 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.4729 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.5991 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.6118 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.1895 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.7591 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.8325 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.0943 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.2338 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.1269 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 111.2914 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 108.4719 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 109.1253 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.3805 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.3574 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.7896 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.4709 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 110.3489 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 100.6138 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.2809 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 62.947 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -176.4766 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.3844 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -176.3877 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -55.8114 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.7607 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -56.0114 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 64.565 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -145.7903 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 99.0344 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) -37.4221 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 85.8597 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -29.3156 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -165.7721 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -31.5729 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -146.7482 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 76.7953 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 175.7574 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -62.4017 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 56.7128 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -54.1099 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 67.7309 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.1546 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 57.5925 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.4333 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -61.4521 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 165.5014 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 44.969 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -73.1547 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) 12.9221 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 136.9457 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -94.2515 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 166.9375 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) 51.3489 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) -71.6019 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) 64.7354 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -50.8532 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) -173.8041 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) -60.0348 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) -175.6234 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) 61.4257 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -170.165 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) -76.6781 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 50.1966 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) 13.1642 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 62.5831 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -177.6393 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -57.9095 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -176.6324 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -56.8548 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 62.8749 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -59.1169 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 60.6607 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) -179.6096 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) -34.4534 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) 105.6544 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 1.060509 0.620956 1.748693 2 1 0 0.416096 1.472084 1.964671 3 1 0 0.735843 -0.224950 2.348095 4 1 0 2.080661 0.882499 2.027899 5 6 0 1.013883 0.294132 0.266560 6 6 0 -0.367071 -0.199495 -0.255889 7 1 0 0.280560 -0.978882 -1.092191 8 6 0 -1.329485 0.718461 -0.960245 9 1 0 -2.101193 0.109809 -1.428684 10 1 0 -0.795601 1.224762 -1.762696 11 6 0 -1.982051 1.736196 -0.021699 12 1 0 -1.243602 2.404308 0.422085 13 1 0 -2.698242 2.347265 -0.569312 14 1 0 -2.511111 1.232603 0.785937 15 6 0 1.550446 1.441687 -0.579178 16 1 0 1.582659 1.170947 -1.632209 17 1 0 0.943697 2.338541 -0.459630 18 1 0 2.564115 1.667201 -0.251457 19 8 0 1.817270 -0.880108 0.085759 20 8 0 1.488321 -1.343874 -1.187394 21 8 0 -0.913172 -0.991634 0.735909 22 8 0 -2.068922 -1.664428 0.251304 23 1 0 -1.723536 -2.558323 0.147491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089189 0.000000 3 H 1.086392 1.768948 0.000000 4 H 1.089528 1.767027 1.771300 0.000000 5 C 1.518455 2.151395 2.163224 2.141613 0.000000 6 C 2.594123 2.887631 2.828038 3.518208 1.556809 7 H 3.352376 3.920460 3.551234 4.054635 2.001133 8 C 3.613852 3.488572 4.012570 4.537071 2.678895 9 H 4.511470 4.439301 4.735494 5.480230 3.551271 10 H 4.017410 3.927167 4.620129 4.770601 2.873706 11 C 3.692590 3.125145 4.104749 4.629825 3.337403 12 H 3.201431 2.450145 3.813229 3.993152 3.094069 13 H 4.741466 4.109271 5.188496 5.632846 4.323645 14 H 3.749331 3.164697 3.886838 4.769635 3.684571 15 C 2.516470 2.785470 3.465571 2.718578 1.523172 16 H 3.464915 3.793297 4.302144 3.705078 2.167403 17 H 2.800078 2.627993 3.807625 3.098475 2.170688 18 H 2.712206 3.092456 3.698713 2.458647 2.134685 19 O 2.364579 3.320603 2.591694 2.635918 1.434211 20 O 3.558678 4.360597 3.783900 3.955466 2.241013 21 O 2.742553 3.057240 2.430267 3.760937 2.363689 22 O 4.154334 4.353005 3.786204 5.182872 3.652379 23 H 4.519134 4.911654 4.041761 5.463250 3.955267 6 7 8 9 10 6 C 0.000000 7 H 1.313877 0.000000 8 C 1.504992 2.343209 0.000000 9 H 2.116199 2.640308 1.088773 0.000000 10 H 2.117218 2.542390 1.088715 1.749073 0.000000 11 C 2.531779 3.692832 1.530521 2.153819 2.168017 12 H 2.829795 4.007752 2.181809 3.070103 2.522954 13 H 3.466781 4.495544 2.163174 2.470060 2.510820 14 H 2.780865 4.026345 2.170191 2.516594 3.072224 15 C 2.544576 2.781177 2.993706 3.978697 2.636610 16 H 2.752056 2.570767 3.022724 3.839037 2.382445 17 H 2.863782 3.441683 2.835953 3.895853 2.442057 18 H 3.475115 3.594887 4.069719 5.057315 3.710430 19 O 2.313288 1.938762 3.681252 4.315997 3.830713 20 O 2.370609 1.265294 3.499265 3.880210 3.484991 21 O 1.381801 2.183371 2.444316 2.703708 3.342045 22 O 2.302080 2.791955 2.773586 2.443628 3.744991 23 H 2.750779 2.836873 3.481331 3.121840 4.338388 11 12 13 14 15 11 C 0.000000 12 H 1.090240 0.000000 13 H 1.089135 1.761277 0.000000 14 H 1.088938 1.764046 1.764706 0.000000 15 C 3.588322 3.120236 4.344136 4.289930 0.000000 16 H 3.952266 3.705274 4.565039 4.755016 1.087756 17 H 3.019040 2.359242 3.643600 3.835392 1.089396 18 H 4.552491 3.936457 5.315630 5.198364 1.088936 19 O 4.614264 4.502159 5.588819 4.867102 2.429828 20 O 4.784261 4.909449 5.615500 5.150507 2.851865 21 O 3.026141 3.426382 4.004788 2.739187 3.704041 22 O 3.412671 4.155109 4.142841 2.978952 4.841226 23 H 4.305619 4.993340 5.052588 3.924157 5.219874 16 17 18 19 20 16 H 0.000000 17 H 1.773835 0.000000 18 H 1.765220 1.766293 0.000000 19 O 2.685755 3.379390 2.675868 0.000000 20 O 2.555599 3.792946 3.331649 1.394348 0.000000 21 O 4.063731 3.995916 4.487296 2.808994 3.096827 22 O 4.992095 5.060144 5.728660 3.968003 3.850530 23 H 5.292042 5.609100 6.033089 3.918868 3.684132 21 22 23 21 O 0.000000 22 O 1.422411 0.000000 23 H 1.859419 0.963907 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057577 0.640065 1.736774 2 1 0 0.416565 1.497093 1.939111 3 1 0 0.725483 -0.196775 2.344772 4 1 0 2.077677 0.899700 2.017942 5 6 0 1.016653 0.295437 0.258511 6 6 0 -0.364240 -0.197357 -0.264884 7 1 0 0.283470 -0.990232 -1.088348 8 6 0 -1.318288 0.716919 -0.985226 9 1 0 -2.090825 0.106610 -1.450128 10 1 0 -0.777747 1.210623 -1.791062 11 6 0 -1.970193 1.749394 -0.062452 12 1 0 -1.230479 2.419029 0.376906 13 1 0 -2.680419 2.357444 -0.621082 14 1 0 -2.505923 1.258437 0.748560 15 6 0 1.563455 1.429796 -0.598399 16 1 0 1.599515 1.146072 -1.647881 17 1 0 0.960829 2.331175 -0.492849 18 1 0 2.576641 1.654030 -0.268314 19 8 0 1.814764 -0.885070 0.096084 20 8 0 1.489761 -1.362615 -1.172982 21 8 0 -0.919445 -0.974501 0.733699 22 8 0 -2.076269 -1.647153 0.251466 23 1 0 -1.735062 -2.544026 0.160290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5881780 1.1406791 0.9323338 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 624.3902985290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 624.3737039794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts092.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 = 0.7597 S= 0.5049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.130811107 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13053353D+03 **** Warning!!: The largest beta MO coefficient is 0.12618333D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 9.51D+01 3.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D+01 4.35D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.99D-01 1.72D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.04D-02 1.34D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.45D-04 1.93D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 5.33D-06 1.93D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 6.92D-08 1.69D-05. 57 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 7.01D-10 2.32D-06. 9 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 6.37D-12 1.79D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.58D-14 1.26D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.56D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 554 with 72 vectors. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34966 -19.33292 -19.31098 -19.30329 -10.37100 Alpha occ. eigenvalues -- -10.36764 -10.30149 -10.28853 -10.28484 -10.28439 Alpha occ. eigenvalues -- -1.27241 -1.24076 -1.05574 -0.98359 -0.90816 Alpha occ. eigenvalues -- -0.86713 -0.80456 -0.79506 -0.73164 -0.66998 Alpha occ. eigenvalues -- -0.63326 -0.62702 -0.60670 -0.57246 -0.55468 Alpha occ. eigenvalues -- -0.55295 -0.53422 -0.51594 -0.50314 -0.49201 Alpha occ. eigenvalues -- -0.48280 -0.47305 -0.46688 -0.45231 -0.44962 Alpha occ. eigenvalues -- -0.43964 -0.42512 -0.40835 -0.39840 -0.33401 Alpha occ. eigenvalues -- -0.31145 Alpha virt. eigenvalues -- 0.02767 0.03327 0.03646 0.03988 0.05051 Alpha virt. eigenvalues -- 0.05522 0.05676 0.05805 0.06321 0.07570 Alpha virt. eigenvalues -- 0.07913 0.08017 0.08451 0.08777 0.10049 Alpha virt. eigenvalues -- 0.10753 0.11072 0.11439 0.11741 0.12174 Alpha virt. eigenvalues -- 0.12357 0.12899 0.13935 0.14040 0.14308 Alpha virt. eigenvalues -- 0.14464 0.14714 0.15040 0.15607 0.15707 Alpha virt. eigenvalues -- 0.16362 0.16748 0.16996 0.18017 0.18064 Alpha virt. eigenvalues -- 0.18492 0.19166 0.20063 0.20317 0.21169 Alpha virt. eigenvalues -- 0.21490 0.22260 0.22413 0.23130 0.23659 Alpha virt. eigenvalues -- 0.23775 0.24053 0.24580 0.24998 0.25662 Alpha virt. eigenvalues -- 0.26222 0.26259 0.26467 0.27248 0.27666 Alpha virt. eigenvalues -- 0.28069 0.28746 0.29219 0.29915 0.30247 Alpha virt. eigenvalues -- 0.30409 0.30493 0.31230 0.32024 0.32813 Alpha virt. eigenvalues -- 0.32897 0.33668 0.33783 0.34198 0.34420 Alpha virt. eigenvalues -- 0.35261 0.35422 0.35596 0.36468 0.36741 Alpha virt. eigenvalues -- 0.37497 0.37962 0.38058 0.38859 0.39154 Alpha virt. eigenvalues -- 0.39404 0.39493 0.40568 0.40634 0.41234 Alpha virt. eigenvalues -- 0.41478 0.41829 0.42787 0.42910 0.43573 Alpha virt. eigenvalues -- 0.43885 0.44057 0.44317 0.44874 0.45040 Alpha virt. eigenvalues -- 0.45536 0.46007 0.46281 0.46552 0.47371 Alpha virt. eigenvalues -- 0.47601 0.48380 0.48758 0.49234 0.49758 Alpha virt. eigenvalues -- 0.49994 0.50745 0.50952 0.51797 0.52208 Alpha virt. eigenvalues -- 0.52985 0.53099 0.54407 0.54569 0.54913 Alpha virt. eigenvalues -- 0.55018 0.56061 0.56507 0.57217 0.57578 Alpha virt. eigenvalues -- 0.57874 0.58304 0.58855 0.59006 0.59612 Alpha virt. eigenvalues -- 0.60229 0.60507 0.61280 0.62029 0.62456 Alpha virt. eigenvalues -- 0.62819 0.62961 0.63580 0.63732 0.65681 Alpha virt. eigenvalues -- 0.66203 0.66634 0.67201 0.67745 0.68188 Alpha virt. eigenvalues -- 0.69177 0.69630 0.70178 0.71402 0.71619 Alpha virt. eigenvalues -- 0.72986 0.73579 0.73723 0.74745 0.75234 Alpha virt. eigenvalues -- 0.75710 0.76529 0.77109 0.77801 0.78289 Alpha virt. eigenvalues -- 0.78749 0.79844 0.80146 0.80746 0.80824 Alpha virt. eigenvalues -- 0.81024 0.82116 0.82469 0.83408 0.83589 Alpha virt. eigenvalues -- 0.83752 0.84951 0.85135 0.86102 0.86536 Alpha virt. eigenvalues -- 0.86747 0.87570 0.88163 0.88625 0.88938 Alpha virt. eigenvalues -- 0.89337 0.90101 0.91186 0.91764 0.92164 Alpha virt. eigenvalues -- 0.92796 0.92961 0.94105 0.94536 0.95669 Alpha virt. eigenvalues -- 0.96010 0.96118 0.96589 0.96934 0.97608 Alpha virt. eigenvalues -- 0.98512 0.98958 0.99085 0.99495 1.00518 Alpha virt. eigenvalues -- 1.00865 1.01857 1.02819 1.03332 1.03919 Alpha virt. eigenvalues -- 1.04384 1.04478 1.04886 1.05291 1.05552 Alpha virt. eigenvalues -- 1.06568 1.07621 1.07930 1.08713 1.08839 Alpha virt. eigenvalues -- 1.09665 1.10702 1.11110 1.12446 1.13105 Alpha virt. eigenvalues -- 1.13525 1.13807 1.14393 1.15287 1.15824 Alpha virt. eigenvalues -- 1.16332 1.16756 1.17455 1.17851 1.18633 Alpha virt. eigenvalues -- 1.19585 1.20351 1.20860 1.21678 1.22162 Alpha virt. eigenvalues -- 1.23064 1.24205 1.24856 1.25185 1.26208 Alpha virt. eigenvalues -- 1.26572 1.26918 1.27753 1.28276 1.29171 Alpha virt. eigenvalues -- 1.30759 1.31254 1.32010 1.32736 1.33584 Alpha virt. eigenvalues -- 1.34253 1.34804 1.35080 1.35683 1.35981 Alpha virt. eigenvalues -- 1.37483 1.37739 1.38978 1.39287 1.39442 Alpha virt. eigenvalues -- 1.41173 1.41692 1.42737 1.43419 1.43861 Alpha virt. eigenvalues -- 1.44461 1.44683 1.46599 1.46822 1.47345 Alpha virt. eigenvalues -- 1.47765 1.48181 1.48973 1.50369 1.50857 Alpha virt. eigenvalues -- 1.51208 1.51972 1.52063 1.52793 1.53609 Alpha virt. eigenvalues -- 1.54314 1.55322 1.55718 1.56558 1.56991 Alpha virt. eigenvalues -- 1.57964 1.58546 1.59043 1.59746 1.60083 Alpha virt. eigenvalues -- 1.60955 1.61521 1.62047 1.62478 1.63038 Alpha virt. eigenvalues -- 1.63909 1.64086 1.65010 1.65638 1.66414 Alpha virt. eigenvalues -- 1.66978 1.67456 1.67932 1.68303 1.69034 Alpha virt. eigenvalues -- 1.70314 1.70884 1.71642 1.71758 1.72828 Alpha virt. eigenvalues -- 1.73452 1.73928 1.74540 1.74993 1.76380 Alpha virt. eigenvalues -- 1.76581 1.76923 1.78273 1.78423 1.79274 Alpha virt. eigenvalues -- 1.80183 1.80750 1.81694 1.82300 1.82641 Alpha virt. eigenvalues -- 1.83591 1.84599 1.85638 1.86477 1.87875 Alpha virt. eigenvalues -- 1.88798 1.90024 1.90303 1.91316 1.92073 Alpha virt. eigenvalues -- 1.92547 1.93916 1.94662 1.95798 1.96972 Alpha virt. eigenvalues -- 1.97665 1.98719 1.98827 1.99303 2.00635 Alpha virt. eigenvalues -- 2.01825 2.02869 2.03242 2.04108 2.04605 Alpha virt. eigenvalues -- 2.05568 2.06987 2.07554 2.09087 2.09517 Alpha virt. eigenvalues -- 2.10572 2.11445 2.12667 2.13249 2.13886 Alpha virt. eigenvalues -- 2.14286 2.15501 2.16154 2.17283 2.18505 Alpha virt. eigenvalues -- 2.19896 2.20036 2.21171 2.22357 2.23220 Alpha virt. eigenvalues -- 2.24481 2.24760 2.25855 2.26370 2.27528 Alpha virt. eigenvalues -- 2.29099 2.29304 2.29854 2.30759 2.31609 Alpha virt. eigenvalues -- 2.32209 2.34219 2.34694 2.36266 2.37131 Alpha virt. eigenvalues -- 2.38214 2.39440 2.39734 2.40167 2.40869 Alpha virt. eigenvalues -- 2.42002 2.42372 2.44019 2.44234 2.47033 Alpha virt. eigenvalues -- 2.48335 2.51450 2.52233 2.53801 2.54663 Alpha virt. eigenvalues -- 2.55455 2.57537 2.58048 2.58960 2.60537 Alpha virt. eigenvalues -- 2.61743 2.64812 2.66681 2.67661 2.68062 Alpha virt. eigenvalues -- 2.69767 2.71682 2.73923 2.74176 2.75883 Alpha virt. eigenvalues -- 2.77620 2.78354 2.79615 2.80200 2.83354 Alpha virt. eigenvalues -- 2.84414 2.87969 2.88268 2.91205 2.92382 Alpha virt. eigenvalues -- 2.93004 2.94191 2.96794 2.99399 3.00877 Alpha virt. eigenvalues -- 3.01472 3.03104 3.04833 3.08085 3.08835 Alpha virt. eigenvalues -- 3.10051 3.14254 3.15866 3.17746 3.18673 Alpha virt. eigenvalues -- 3.21362 3.23513 3.25074 3.25218 3.26406 Alpha virt. eigenvalues -- 3.27547 3.29724 3.30650 3.32806 3.33979 Alpha virt. eigenvalues -- 3.34979 3.35677 3.38095 3.39174 3.39720 Alpha virt. eigenvalues -- 3.40682 3.41979 3.44154 3.44801 3.45923 Alpha virt. eigenvalues -- 3.46853 3.47634 3.48941 3.49791 3.51334 Alpha virt. eigenvalues -- 3.52405 3.53846 3.54881 3.56141 3.57203 Alpha virt. eigenvalues -- 3.57748 3.58732 3.59386 3.60291 3.60652 Alpha virt. eigenvalues -- 3.62514 3.63707 3.64038 3.64897 3.67085 Alpha virt. eigenvalues -- 3.67668 3.68637 3.69603 3.70505 3.72571 Alpha virt. eigenvalues -- 3.73128 3.74643 3.75173 3.76511 3.77423 Alpha virt. eigenvalues -- 3.77528 3.79277 3.79589 3.80923 3.82026 Alpha virt. eigenvalues -- 3.82203 3.84225 3.84541 3.85271 3.86536 Alpha virt. eigenvalues -- 3.89023 3.89372 3.89868 3.92007 3.92868 Alpha virt. eigenvalues -- 3.93691 3.94857 3.94975 3.97489 3.98589 Alpha virt. eigenvalues -- 3.98872 4.00564 4.01639 4.02472 4.04519 Alpha virt. eigenvalues -- 4.05192 4.06155 4.07476 4.08228 4.10288 Alpha virt. eigenvalues -- 4.10764 4.11433 4.12865 4.13579 4.13962 Alpha virt. eigenvalues -- 4.15023 4.16235 4.17040 4.19299 4.19974 Alpha virt. eigenvalues -- 4.21671 4.22369 4.23011 4.23631 4.24141 Alpha virt. eigenvalues -- 4.26664 4.29785 4.30848 4.31086 4.32737 Alpha virt. eigenvalues -- 4.34397 4.35166 4.36489 4.36716 4.38966 Alpha virt. eigenvalues -- 4.39928 4.41583 4.42608 4.44648 4.46446 Alpha virt. eigenvalues -- 4.48062 4.49520 4.50671 4.51720 4.52676 Alpha virt. eigenvalues -- 4.53840 4.55191 4.56824 4.58164 4.59078 Alpha virt. eigenvalues -- 4.59831 4.60759 4.62836 4.63623 4.64491 Alpha virt. eigenvalues -- 4.66239 4.67117 4.67759 4.69391 4.70545 Alpha virt. eigenvalues -- 4.71271 4.72415 4.73779 4.76028 4.76797 Alpha virt. eigenvalues -- 4.78362 4.80439 4.81278 4.82988 4.84216 Alpha virt. eigenvalues -- 4.85624 4.85912 4.89521 4.90706 4.92049 Alpha virt. eigenvalues -- 4.93314 4.94153 4.96254 4.97553 4.99075 Alpha virt. eigenvalues -- 5.00863 5.03419 5.03811 5.05657 5.05942 Alpha virt. eigenvalues -- 5.07734 5.08802 5.10763 5.12312 5.13024 Alpha virt. eigenvalues -- 5.14598 5.16043 5.16363 5.18541 5.19522 Alpha virt. eigenvalues -- 5.20815 5.21368 5.22795 5.25164 5.25615 Alpha virt. eigenvalues -- 5.26871 5.28323 5.30332 5.31929 5.33050 Alpha virt. eigenvalues -- 5.34536 5.35561 5.37157 5.39032 5.40981 Alpha virt. eigenvalues -- 5.42979 5.44866 5.45646 5.46985 5.48069 Alpha virt. eigenvalues -- 5.50238 5.51024 5.52887 5.56179 5.57145 Alpha virt. eigenvalues -- 5.59930 5.60609 5.61667 5.64729 5.71250 Alpha virt. eigenvalues -- 5.72098 5.74760 5.79976 5.84339 5.86982 Alpha virt. eigenvalues -- 5.88219 5.91335 5.92291 5.95910 5.96458 Alpha virt. eigenvalues -- 5.97816 6.00024 6.01821 6.02784 6.04980 Alpha virt. eigenvalues -- 6.07012 6.08409 6.10001 6.12500 6.16046 Alpha virt. eigenvalues -- 6.19156 6.22853 6.25405 6.31794 6.33600 Alpha virt. eigenvalues -- 6.38111 6.40178 6.47574 6.51976 6.53571 Alpha virt. eigenvalues -- 6.55016 6.58257 6.59410 6.63044 6.64768 Alpha virt. eigenvalues -- 6.65663 6.68372 6.68796 6.71245 6.73026 Alpha virt. eigenvalues -- 6.74164 6.77419 6.78867 6.80953 6.81276 Alpha virt. eigenvalues -- 6.82398 6.83715 6.91248 6.93210 6.95807 Alpha virt. eigenvalues -- 6.96685 7.01247 7.02841 7.03761 7.05332 Alpha virt. eigenvalues -- 7.08363 7.11806 7.13969 7.16275 7.19608 Alpha virt. eigenvalues -- 7.24035 7.25640 7.30791 7.35622 7.40608 Alpha virt. eigenvalues -- 7.44344 7.48883 7.55107 7.60407 7.68683 Alpha virt. eigenvalues -- 7.73491 7.75305 7.86008 7.98075 8.06555 Alpha virt. eigenvalues -- 8.27828 8.39991 8.46092 14.38701 15.53203 Alpha virt. eigenvalues -- 15.97751 16.14959 17.23984 17.70625 18.00780 Alpha virt. eigenvalues -- 18.22095 19.35979 19.90108 Beta occ. eigenvalues -- -19.34691 -19.33275 -19.30966 -19.29161 -10.36776 Beta occ. eigenvalues -- -10.36463 -10.30148 -10.28792 -10.28478 -10.28437 Beta occ. eigenvalues -- -1.26755 -1.22783 -1.05029 -0.96620 -0.90151 Beta occ. eigenvalues -- -0.86222 -0.80294 -0.78545 -0.72808 -0.66322 Beta occ. eigenvalues -- -0.62885 -0.61143 -0.59477 -0.56737 -0.55036 Beta occ. eigenvalues -- -0.54744 -0.53130 -0.50617 -0.49565 -0.48825 Beta occ. eigenvalues -- -0.48137 -0.46957 -0.46357 -0.44600 -0.44217 Beta occ. eigenvalues -- -0.42340 -0.41092 -0.40596 -0.38429 -0.31623 Beta virt. eigenvalues -- -0.05231 0.02816 0.03378 0.03690 0.04040 Beta virt. eigenvalues -- 0.05091 0.05569 0.05699 0.05851 0.06393 Beta virt. eigenvalues -- 0.07607 0.07962 0.08069 0.08505 0.08990 Beta virt. eigenvalues -- 0.10199 0.10893 0.11161 0.11472 0.11805 Beta virt. eigenvalues -- 0.12222 0.12387 0.12989 0.14008 0.14306 Beta virt. eigenvalues -- 0.14398 0.14576 0.14789 0.15096 0.15743 Beta virt. eigenvalues -- 0.15760 0.16416 0.16803 0.17090 0.18049 Beta virt. eigenvalues -- 0.18172 0.18546 0.19203 0.20147 0.20577 Beta virt. eigenvalues -- 0.21343 0.21693 0.22377 0.22679 0.23363 Beta virt. eigenvalues -- 0.23806 0.23928 0.24212 0.24737 0.25176 Beta virt. eigenvalues -- 0.25756 0.26359 0.26440 0.27015 0.27382 Beta virt. eigenvalues -- 0.27746 0.28137 0.28818 0.29369 0.29987 Beta virt. eigenvalues -- 0.30373 0.30468 0.30686 0.31635 0.32129 Beta virt. eigenvalues -- 0.32926 0.33091 0.33868 0.33932 0.34382 Beta virt. eigenvalues -- 0.34558 0.35382 0.35495 0.35705 0.36517 Beta virt. eigenvalues -- 0.36853 0.37605 0.38094 0.38241 0.38981 Beta virt. eigenvalues -- 0.39257 0.39510 0.39653 0.40619 0.40750 Beta virt. eigenvalues -- 0.41338 0.41581 0.42016 0.42840 0.43047 Beta virt. eigenvalues -- 0.43680 0.43966 0.44148 0.44424 0.45001 Beta virt. eigenvalues -- 0.45113 0.45581 0.46212 0.46403 0.46658 Beta virt. eigenvalues -- 0.47432 0.47656 0.48502 0.48803 0.49280 Beta virt. eigenvalues -- 0.49828 0.50172 0.50825 0.51110 0.51918 Beta virt. eigenvalues -- 0.52262 0.53064 0.53316 0.54567 0.54670 Beta virt. eigenvalues -- 0.55032 0.55106 0.56102 0.56568 0.57256 Beta virt. eigenvalues -- 0.57610 0.57950 0.58440 0.58953 0.59242 Beta virt. eigenvalues -- 0.59678 0.60328 0.60573 0.61360 0.62111 Beta virt. eigenvalues -- 0.62488 0.62897 0.63031 0.63663 0.63841 Beta virt. eigenvalues -- 0.65744 0.66235 0.66802 0.67271 0.67836 Beta virt. eigenvalues -- 0.68248 0.69232 0.69704 0.70244 0.71493 Beta virt. eigenvalues -- 0.71761 0.73163 0.73648 0.73797 0.74835 Beta virt. eigenvalues -- 0.75346 0.75775 0.76645 0.77188 0.77906 Beta virt. eigenvalues -- 0.78455 0.78855 0.79922 0.80207 0.80806 Beta virt. eigenvalues -- 0.80890 0.81102 0.82173 0.82554 0.83445 Beta virt. eigenvalues -- 0.83661 0.83855 0.85037 0.85216 0.86237 Beta virt. eigenvalues -- 0.86603 0.86794 0.87623 0.88304 0.88705 Beta virt. eigenvalues -- 0.89016 0.89466 0.90123 0.91250 0.91868 Beta virt. eigenvalues -- 0.92214 0.92846 0.93017 0.94151 0.94567 Beta virt. eigenvalues -- 0.95756 0.96098 0.96202 0.96787 0.97009 Beta virt. eigenvalues -- 0.97706 0.98649 0.99025 0.99201 0.99633 Beta virt. eigenvalues -- 1.00567 1.00945 1.02009 1.02886 1.03386 Beta virt. eigenvalues -- 1.04141 1.04435 1.04551 1.04938 1.05536 Beta virt. eigenvalues -- 1.05649 1.06620 1.07658 1.08020 1.08804 Beta virt. eigenvalues -- 1.08922 1.09736 1.10753 1.11171 1.12566 Beta virt. eigenvalues -- 1.13268 1.13659 1.13862 1.14441 1.15375 Beta virt. eigenvalues -- 1.15923 1.16383 1.16797 1.17533 1.17953 Beta virt. eigenvalues -- 1.18698 1.19644 1.20472 1.20950 1.21756 Beta virt. eigenvalues -- 1.22296 1.23155 1.24313 1.24937 1.25252 Beta virt. eigenvalues -- 1.26299 1.26677 1.26963 1.27877 1.28333 Beta virt. eigenvalues -- 1.29231 1.30816 1.31296 1.32054 1.32778 Beta virt. eigenvalues -- 1.33634 1.34323 1.34942 1.35141 1.35792 Beta virt. eigenvalues -- 1.36062 1.37524 1.37810 1.39074 1.39328 Beta virt. eigenvalues -- 1.39539 1.41237 1.41760 1.42916 1.43508 Beta virt. eigenvalues -- 1.43932 1.44517 1.44794 1.46720 1.46930 Beta virt. eigenvalues -- 1.47466 1.47933 1.48292 1.49044 1.50458 Beta virt. eigenvalues -- 1.50985 1.51284 1.52125 1.52168 1.52902 Beta virt. eigenvalues -- 1.53678 1.54410 1.55416 1.55772 1.56652 Beta virt. eigenvalues -- 1.57034 1.58061 1.58689 1.59169 1.59873 Beta virt. eigenvalues -- 1.60181 1.61014 1.61623 1.62128 1.62557 Beta virt. eigenvalues -- 1.63089 1.64012 1.64218 1.65134 1.65803 Beta virt. eigenvalues -- 1.66537 1.67073 1.67535 1.68023 1.68359 Beta virt. eigenvalues -- 1.69154 1.70453 1.70961 1.71769 1.71890 Beta virt. eigenvalues -- 1.72973 1.73559 1.74038 1.74661 1.75185 Beta virt. eigenvalues -- 1.76494 1.76721 1.77072 1.78378 1.78581 Beta virt. eigenvalues -- 1.79343 1.80369 1.80888 1.81897 1.82436 Beta virt. eigenvalues -- 1.82871 1.83768 1.84799 1.85721 1.86547 Beta virt. eigenvalues -- 1.87926 1.88939 1.90247 1.90391 1.91537 Beta virt. eigenvalues -- 1.92254 1.92811 1.93986 1.94740 1.96030 Beta virt. eigenvalues -- 1.97093 1.97814 1.98897 1.99126 1.99453 Beta virt. eigenvalues -- 2.00818 2.01961 2.02947 2.03351 2.04220 Beta virt. eigenvalues -- 2.04694 2.05703 2.07216 2.07666 2.09207 Beta virt. eigenvalues -- 2.09655 2.10721 2.11565 2.12818 2.13495 Beta virt. eigenvalues -- 2.14019 2.14457 2.15659 2.16319 2.17411 Beta virt. eigenvalues -- 2.18672 2.20149 2.20232 2.21455 2.22503 Beta virt. eigenvalues -- 2.23374 2.24642 2.24891 2.25979 2.26599 Beta virt. eigenvalues -- 2.27686 2.29215 2.29556 2.30081 2.30874 Beta virt. eigenvalues -- 2.31735 2.32402 2.34411 2.34850 2.36509 Beta virt. eigenvalues -- 2.37503 2.38370 2.39642 2.39964 2.40350 Beta virt. eigenvalues -- 2.41106 2.42298 2.42631 2.44210 2.44571 Beta virt. eigenvalues -- 2.47215 2.48631 2.51780 2.52493 2.53978 Beta virt. eigenvalues -- 2.54895 2.55674 2.57798 2.58249 2.59231 Beta virt. eigenvalues -- 2.60798 2.62024 2.65096 2.66991 2.67832 Beta virt. eigenvalues -- 2.68350 2.69987 2.71946 2.74089 2.74465 Beta virt. eigenvalues -- 2.76161 2.77889 2.78561 2.79955 2.80443 Beta virt. eigenvalues -- 2.83586 2.84614 2.88184 2.88502 2.91430 Beta virt. eigenvalues -- 2.92888 2.93404 2.94426 2.97070 2.99671 Beta virt. eigenvalues -- 3.01189 3.01806 3.03447 3.05262 3.08555 Beta virt. eigenvalues -- 3.09205 3.10314 3.14548 3.16029 3.17963 Beta virt. eigenvalues -- 3.18928 3.21617 3.23803 3.25319 3.25409 Beta virt. eigenvalues -- 3.26581 3.27781 3.30098 3.30857 3.33185 Beta virt. eigenvalues -- 3.34273 3.35197 3.35901 3.38453 3.39370 Beta virt. eigenvalues -- 3.40023 3.40904 3.42264 3.44321 3.45056 Beta virt. eigenvalues -- 3.46150 3.47045 3.47770 3.49136 3.49925 Beta virt. eigenvalues -- 3.51484 3.52679 3.54079 3.55236 3.56274 Beta virt. eigenvalues -- 3.57439 3.57935 3.58920 3.59958 3.60628 Beta virt. eigenvalues -- 3.60856 3.62702 3.63819 3.64233 3.65084 Beta virt. eigenvalues -- 3.67309 3.67805 3.68837 3.69751 3.70757 Beta virt. eigenvalues -- 3.72728 3.73259 3.74780 3.75361 3.76587 Beta virt. eigenvalues -- 3.77597 3.77727 3.79501 3.79718 3.81268 Beta virt. eigenvalues -- 3.82262 3.82501 3.84396 3.84868 3.85410 Beta virt. eigenvalues -- 3.86756 3.89355 3.89551 3.90250 3.92146 Beta virt. eigenvalues -- 3.93102 3.93931 3.94984 3.95179 3.97813 Beta virt. eigenvalues -- 3.98909 3.99106 4.00811 4.02035 4.02707 Beta virt. eigenvalues -- 4.04880 4.05337 4.06596 4.07689 4.08329 Beta virt. eigenvalues -- 4.10511 4.11013 4.11584 4.12989 4.13797 Beta virt. eigenvalues -- 4.14181 4.15192 4.16575 4.17347 4.19465 Beta virt. eigenvalues -- 4.20211 4.21886 4.22601 4.23174 4.23852 Beta virt. eigenvalues -- 4.24279 4.26835 4.30058 4.31163 4.31375 Beta virt. eigenvalues -- 4.33012 4.34551 4.35582 4.36741 4.36936 Beta virt. eigenvalues -- 4.39139 4.40312 4.41863 4.42957 4.45020 Beta virt. eigenvalues -- 4.46606 4.48245 4.49860 4.50835 4.52050 Beta virt. eigenvalues -- 4.52960 4.54211 4.55370 4.57035 4.58447 Beta virt. eigenvalues -- 4.59250 4.60088 4.60970 4.63025 4.63771 Beta virt. eigenvalues -- 4.64721 4.66331 4.67235 4.67896 4.69555 Beta virt. eigenvalues -- 4.70699 4.71375 4.72552 4.74182 4.76143 Beta virt. eigenvalues -- 4.76891 4.78678 4.80573 4.81465 4.83059 Beta virt. eigenvalues -- 4.84300 4.85794 4.86114 4.89683 4.90890 Beta virt. eigenvalues -- 4.92147 4.93429 4.94285 4.96396 4.97874 Beta virt. eigenvalues -- 4.99185 5.00867 5.03525 5.03983 5.05759 Beta virt. eigenvalues -- 5.06063 5.07826 5.09011 5.10893 5.12466 Beta virt. eigenvalues -- 5.13319 5.14726 5.16129 5.16421 5.18674 Beta virt. eigenvalues -- 5.19686 5.21003 5.21508 5.22999 5.25262 Beta virt. eigenvalues -- 5.25783 5.27112 5.28524 5.30450 5.32055 Beta virt. eigenvalues -- 5.33156 5.34695 5.35673 5.37308 5.39080 Beta virt. eigenvalues -- 5.41191 5.43112 5.45006 5.45718 5.47236 Beta virt. eigenvalues -- 5.48210 5.50517 5.51129 5.53029 5.56299 Beta virt. eigenvalues -- 5.57290 5.60028 5.60727 5.61760 5.64838 Beta virt. eigenvalues -- 5.71605 5.72380 5.75113 5.80448 5.84468 Beta virt. eigenvalues -- 5.87061 5.88481 5.91499 5.92432 5.96021 Beta virt. eigenvalues -- 5.96825 5.98516 6.00116 6.02070 6.02928 Beta virt. eigenvalues -- 6.05121 6.07113 6.08665 6.10191 6.12799 Beta virt. eigenvalues -- 6.16304 6.19814 6.22962 6.26294 6.32428 Beta virt. eigenvalues -- 6.34055 6.38250 6.40472 6.47797 6.52909 Beta virt. eigenvalues -- 6.53843 6.55235 6.58577 6.60139 6.63350 Beta virt. eigenvalues -- 6.65242 6.66782 6.68500 6.69167 6.72304 Beta virt. eigenvalues -- 6.73638 6.74487 6.77714 6.79627 6.81166 Beta virt. eigenvalues -- 6.81739 6.83350 6.84732 6.91795 6.93401 Beta virt. eigenvalues -- 6.95896 6.98219 7.01632 7.03954 7.04111 Beta virt. eigenvalues -- 7.06360 7.09247 7.13432 7.15653 7.17131 Beta virt. eigenvalues -- 7.20141 7.25276 7.26896 7.31562 7.36915 Beta virt. eigenvalues -- 7.41498 7.44882 7.49767 7.55787 7.61669 Beta virt. eigenvalues -- 7.69281 7.75225 7.75968 7.86518 7.98953 Beta virt. eigenvalues -- 8.08349 8.27982 8.40234 8.46580 14.40171 Beta virt. eigenvalues -- 15.53333 15.97923 16.15275 17.24356 17.70793 Beta virt. eigenvalues -- 18.00863 18.22189 19.36144 19.90405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.991645 0.313149 0.472675 0.540792 -0.500164 -0.360410 2 H 0.313149 0.485778 -0.071802 -0.028869 -0.113143 0.076185 3 H 0.472675 -0.071802 0.448979 0.031710 -0.010118 -0.112104 4 H 0.540792 -0.028869 0.031710 0.441399 -0.138359 -0.039907 5 C -0.500164 -0.113143 -0.010118 -0.138359 8.098290 -1.094145 6 C -0.360410 0.076185 -0.112104 -0.039907 -1.094145 7.396314 7 H 0.031886 0.006669 -0.009299 -0.000893 -0.234278 0.386182 8 C -0.032591 -0.017162 -0.005876 0.004298 -0.074528 -0.406706 9 H 0.000039 -0.004050 0.000829 0.000146 -0.011954 -0.196149 10 H -0.005075 0.004651 -0.001622 0.000061 0.005384 0.052207 11 C 0.020504 0.018084 -0.000413 0.003640 -0.099178 0.050132 12 H -0.015028 -0.008769 -0.001608 -0.001511 0.079197 -0.051296 13 H 0.005048 0.002439 0.000151 0.000226 -0.031355 0.007287 14 H 0.004790 0.001521 -0.000978 0.000402 -0.008681 -0.027367 15 C -0.184194 -0.026974 0.006426 -0.051276 -0.658587 0.024033 16 H 0.033589 -0.006510 0.006861 0.006169 0.073567 -0.132305 17 H -0.029695 -0.019096 0.002968 -0.001609 0.069391 0.018433 18 H -0.052016 0.016502 -0.011062 -0.025313 -0.304348 0.042659 19 O 0.026281 0.016143 0.006235 0.008545 -1.020408 0.380586 20 O -0.003713 0.002119 -0.002929 -0.001763 0.005544 -0.197313 21 O 0.042731 0.020967 0.017868 -0.003911 -0.064043 -0.393725 22 O -0.008221 -0.009933 0.002463 0.000286 0.038820 -0.188866 23 H -0.003755 0.000127 -0.001171 -0.000290 -0.004538 -0.007881 7 8 9 10 11 12 1 C 0.031886 -0.032591 0.000039 -0.005075 0.020504 -0.015028 2 H 0.006669 -0.017162 -0.004050 0.004651 0.018084 -0.008769 3 H -0.009299 -0.005876 0.000829 -0.001622 -0.000413 -0.001608 4 H -0.000893 0.004298 0.000146 0.000061 0.003640 -0.001511 5 C -0.234278 -0.074528 -0.011954 0.005384 -0.099178 0.079197 6 C 0.386182 -0.406706 -0.196149 0.052207 0.050132 -0.051296 7 H 0.622811 -0.088082 -0.046886 -0.032013 0.022351 -0.001482 8 C -0.088082 6.039910 0.513294 0.300611 -0.014251 0.057876 9 H -0.046886 0.513294 0.836798 -0.180979 -0.142414 0.022528 10 H -0.032013 0.300611 -0.180979 0.722627 -0.018520 -0.029071 11 C 0.022351 -0.014251 -0.142414 -0.018520 5.947110 0.261791 12 H -0.001482 0.057876 0.022528 -0.029071 0.261791 0.459545 13 H 0.002286 -0.078433 -0.023183 0.000053 0.502398 -0.065324 14 H 0.000214 0.021214 -0.015224 0.010753 0.392975 0.002650 15 C -0.079753 0.027450 0.026877 0.009558 -0.036251 -0.002302 16 H -0.042487 0.011126 0.002777 -0.014958 -0.001518 0.001227 17 H -0.005575 -0.015634 0.008985 -0.032974 -0.001920 0.006613 18 H 0.007145 0.007939 -0.001019 0.014002 -0.003485 -0.002830 19 O 0.060583 -0.002802 -0.000123 0.008713 0.006943 -0.002727 20 O 0.019904 0.021022 -0.000259 0.000909 0.001537 -0.001201 21 O -0.014590 0.060462 0.031745 -0.004421 0.005417 0.002354 22 O 0.004078 -0.015848 -0.074676 0.024133 0.006445 -0.001590 23 H 0.030256 0.003264 -0.002656 -0.001200 -0.004085 -0.000097 13 14 15 16 17 18 1 C 0.005048 0.004790 -0.184194 0.033589 -0.029695 -0.052016 2 H 0.002439 0.001521 -0.026974 -0.006510 -0.019096 0.016502 3 H 0.000151 -0.000978 0.006426 0.006861 0.002968 -0.011062 4 H 0.000226 0.000402 -0.051276 0.006169 -0.001609 -0.025313 5 C -0.031355 -0.008681 -0.658587 0.073567 0.069391 -0.304348 6 C 0.007287 -0.027367 0.024033 -0.132305 0.018433 0.042659 7 H 0.002286 0.000214 -0.079753 -0.042487 -0.005575 0.007145 8 C -0.078433 0.021214 0.027450 0.011126 -0.015634 0.007939 9 H -0.023183 -0.015224 0.026877 0.002777 0.008985 -0.001019 10 H 0.000053 0.010753 0.009558 -0.014958 -0.032974 0.014002 11 C 0.502398 0.392975 -0.036251 -0.001518 -0.001920 -0.003485 12 H -0.065324 0.002650 -0.002302 0.001227 0.006613 -0.002830 13 H 0.458509 0.001081 -0.002149 -0.001358 -0.000053 -0.000053 14 H 0.001081 0.370310 -0.001438 0.000413 -0.001269 0.000057 15 C -0.002149 -0.001438 6.978328 0.365076 0.280949 0.631068 16 H -0.001358 0.000413 0.365076 0.476149 -0.010593 -0.079058 17 H -0.000053 -0.001269 0.280949 -0.010593 0.461978 -0.053183 18 H -0.000053 0.000057 0.631068 -0.079058 -0.053183 0.638222 19 O 0.000962 0.000074 0.099818 -0.028194 -0.010257 0.042046 20 O 0.000473 0.000493 -0.012512 -0.000452 -0.008358 0.008066 21 O 0.001654 0.016726 0.011509 -0.001388 0.002878 0.003332 22 O -0.000214 0.006629 -0.001334 0.000877 -0.001014 -0.000120 23 H -0.000205 0.000007 -0.000173 -0.000620 0.000164 0.000103 19 20 21 22 23 1 C 0.026281 -0.003713 0.042731 -0.008221 -0.003755 2 H 0.016143 0.002119 0.020967 -0.009933 0.000127 3 H 0.006235 -0.002929 0.017868 0.002463 -0.001171 4 H 0.008545 -0.001763 -0.003911 0.000286 -0.000290 5 C -1.020408 0.005544 -0.064043 0.038820 -0.004538 6 C 0.380586 -0.197313 -0.393725 -0.188866 -0.007881 7 H 0.060583 0.019904 -0.014590 0.004078 0.030256 8 C -0.002802 0.021022 0.060462 -0.015848 0.003264 9 H -0.000123 -0.000259 0.031745 -0.074676 -0.002656 10 H 0.008713 0.000909 -0.004421 0.024133 -0.001200 11 C 0.006943 0.001537 0.005417 0.006445 -0.004085 12 H -0.002727 -0.001201 0.002354 -0.001590 -0.000097 13 H 0.000962 0.000473 0.001654 -0.000214 -0.000205 14 H 0.000074 0.000493 0.016726 0.006629 0.000007 15 C 0.099818 -0.012512 0.011509 -0.001334 -0.000173 16 H -0.028194 -0.000452 -0.001388 0.000877 -0.000620 17 H -0.010257 -0.008358 0.002878 -0.001014 0.000164 18 H 0.042046 0.008066 0.003332 -0.000120 0.000103 19 O 9.268894 -0.198163 0.019248 0.004960 -0.001487 20 O -0.198163 8.900679 0.013385 0.008660 -0.000795 21 O 0.019248 0.013385 9.033152 -0.286188 0.056641 22 O 0.004960 0.008660 -0.286188 8.675591 0.142036 23 H -0.001487 -0.000795 0.056641 0.142036 0.652718 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.063413 -0.019780 0.007487 0.015814 -0.035291 -0.065460 2 H -0.019780 0.012616 -0.002633 -0.005453 0.008563 0.006387 3 H 0.007487 -0.002633 -0.000761 0.001918 -0.003581 -0.006901 4 H 0.015814 -0.005453 0.001918 0.005337 -0.009889 -0.009811 5 C -0.035291 0.008563 -0.003581 -0.009889 0.083632 -0.107090 6 C -0.065460 0.006387 -0.006901 -0.009811 -0.107090 1.044927 7 H -0.005821 0.000217 -0.001337 -0.000029 -0.037475 0.075500 8 C 0.011629 -0.000668 0.000874 0.000598 0.024693 -0.088001 9 H 0.000938 0.000048 0.000066 0.000029 0.006744 -0.034617 10 H 0.001411 -0.000007 0.000059 0.000093 -0.005516 -0.000191 11 C -0.001127 0.000498 -0.000471 -0.000003 -0.005957 0.015707 12 H -0.004182 0.001476 -0.000421 -0.000533 0.001921 0.004159 13 H 0.000663 -0.000079 0.000062 0.000054 -0.000539 -0.001107 14 H -0.000828 0.000018 -0.000095 -0.000090 0.000409 0.003033 15 C 0.010106 -0.002096 0.001250 0.001535 0.010957 -0.038525 16 H 0.004523 -0.000544 0.000317 0.000435 -0.002288 -0.016904 17 H -0.005310 0.001634 -0.000401 -0.001083 0.005133 0.004008 18 H 0.002265 -0.000600 0.000439 0.000917 -0.003288 -0.001955 19 O 0.002377 0.000603 -0.000873 0.001469 -0.008796 0.024185 20 O 0.010954 -0.001192 0.001840 0.000387 0.054372 -0.170323 21 O 0.007892 -0.000223 0.000153 0.001346 0.012360 -0.080173 22 O 0.004954 -0.000791 0.001053 0.000311 0.007934 -0.044406 23 H -0.000696 -0.000019 -0.000086 -0.000016 -0.001306 0.008715 7 8 9 10 11 12 1 C -0.005821 0.011629 0.000938 0.001411 -0.001127 -0.004182 2 H 0.000217 -0.000668 0.000048 -0.000007 0.000498 0.001476 3 H -0.001337 0.000874 0.000066 0.000059 -0.000471 -0.000421 4 H -0.000029 0.000598 0.000029 0.000093 -0.000003 -0.000533 5 C -0.037475 0.024693 0.006744 -0.005516 -0.005957 0.001921 6 C 0.075500 -0.088001 -0.034617 -0.000191 0.015707 0.004159 7 H -0.078015 0.008546 -0.002349 0.004390 -0.001528 -0.000546 8 C 0.008546 0.007094 0.019322 -0.006168 -0.007488 -0.003315 9 H -0.002349 0.019322 0.019860 -0.000242 -0.006424 -0.001314 10 H 0.004390 -0.006168 -0.000242 -0.003120 0.002419 -0.000142 11 C -0.001528 -0.007488 -0.006424 0.002419 0.044797 -0.003021 12 H -0.000546 -0.003315 -0.001314 -0.000142 -0.003021 0.008355 13 H 0.000056 -0.000955 0.000076 0.000165 0.004547 -0.004350 14 H 0.000098 -0.002326 -0.002114 0.000844 -0.001246 0.002314 15 C -0.001876 0.004412 0.000770 -0.000122 -0.000965 -0.001950 16 H -0.001369 0.001495 0.000515 0.000520 -0.000457 -0.000612 17 H -0.000475 -0.001024 -0.000292 0.001517 -0.000078 0.001640 18 H 0.000448 0.000165 0.000054 -0.000423 0.000025 -0.000207 19 O 0.005034 -0.001701 -0.000516 -0.000058 0.000615 0.000135 20 O -0.062519 0.007624 0.001636 0.000779 -0.001758 -0.000715 21 O -0.000043 -0.009647 -0.001526 0.000640 0.003209 0.002039 22 O -0.003612 0.017599 0.004701 -0.000321 -0.003156 -0.001437 23 H 0.000701 -0.002574 -0.000460 -0.000031 0.000268 0.000097 13 14 15 16 17 18 1 C 0.000663 -0.000828 0.010106 0.004523 -0.005310 0.002265 2 H -0.000079 0.000018 -0.002096 -0.000544 0.001634 -0.000600 3 H 0.000062 -0.000095 0.001250 0.000317 -0.000401 0.000439 4 H 0.000054 -0.000090 0.001535 0.000435 -0.001083 0.000917 5 C -0.000539 0.000409 0.010957 -0.002288 0.005133 -0.003288 6 C -0.001107 0.003033 -0.038525 -0.016904 0.004008 -0.001955 7 H 0.000056 0.000098 -0.001876 -0.001369 -0.000475 0.000448 8 C -0.000955 -0.002326 0.004412 0.001495 -0.001024 0.000165 9 H 0.000076 -0.002114 0.000770 0.000515 -0.000292 0.000054 10 H 0.000165 0.000844 -0.000122 0.000520 0.001517 -0.000423 11 C 0.004547 -0.001246 -0.000965 -0.000457 -0.000078 0.000025 12 H -0.004350 0.002314 -0.001950 -0.000612 0.001640 -0.000207 13 H 0.006749 -0.002378 0.000687 0.000157 -0.000470 0.000060 14 H -0.002378 0.000003 -0.000144 -0.000048 0.000234 -0.000023 15 C 0.000687 -0.000144 -0.000890 0.005814 -0.003226 -0.001035 16 H 0.000157 -0.000048 0.005814 0.005521 -0.004260 0.001153 17 H -0.000470 0.000234 -0.003226 -0.004260 0.002431 0.001589 18 H 0.000060 -0.000023 -0.001035 0.001153 0.001589 -0.001086 19 O -0.000056 -0.000011 -0.003296 0.002372 -0.000599 -0.000470 20 O 0.000280 -0.000163 0.007274 0.002737 -0.000418 0.000250 21 O -0.000897 -0.000040 0.002764 0.001030 -0.000202 0.000084 22 O 0.000578 -0.000473 0.001388 0.000333 -0.000190 0.000054 23 H -0.000054 0.000071 -0.000147 -0.000042 0.000019 -0.000016 19 20 21 22 23 1 C 0.002377 0.010954 0.007892 0.004954 -0.000696 2 H 0.000603 -0.001192 -0.000223 -0.000791 -0.000019 3 H -0.000873 0.001840 0.000153 0.001053 -0.000086 4 H 0.001469 0.000387 0.001346 0.000311 -0.000016 5 C -0.008796 0.054372 0.012360 0.007934 -0.001306 6 C 0.024185 -0.170323 -0.080173 -0.044406 0.008715 7 H 0.005034 -0.062519 -0.000043 -0.003612 0.000701 8 C -0.001701 0.007624 -0.009647 0.017599 -0.002574 9 H -0.000516 0.001636 -0.001526 0.004701 -0.000460 10 H -0.000058 0.000779 0.000640 -0.000321 -0.000031 11 C 0.000615 -0.001758 0.003209 -0.003156 0.000268 12 H 0.000135 -0.000715 0.002039 -0.001437 0.000097 13 H -0.000056 0.000280 -0.000897 0.000578 -0.000054 14 H -0.000011 -0.000163 -0.000040 -0.000473 0.000071 15 C -0.003296 0.007274 0.002764 0.001388 -0.000147 16 H 0.002372 0.002737 0.001030 0.000333 -0.000042 17 H -0.000599 -0.000418 -0.000202 -0.000190 0.000019 18 H -0.000470 0.000250 0.000084 0.000054 -0.000016 19 O 0.058262 -0.041591 -0.006267 -0.002851 0.000659 20 O -0.041591 0.620787 0.016284 0.007020 -0.001999 21 O -0.006267 0.016284 0.156308 -0.017950 0.002278 22 O -0.002851 0.007020 -0.017950 0.028032 -0.004387 23 H 0.000659 -0.001999 0.002278 -0.004387 0.003654 Mulliken charges and spin densities: 1 2 1 C -1.288268 0.005930 2 H 0.341972 -0.002022 3 H 0.231816 -0.002040 4 H 0.256029 0.003337 5 C 1.997632 -0.004300 6 C 0.774155 0.521157 7 H 0.360974 -0.102003 8 C -0.316552 -0.019816 9 H 0.255556 0.004904 10 H 0.167173 -0.003504 11 C -0.917292 0.038405 12 H 0.291057 -0.000609 13 H 0.219759 0.003249 14 H 0.224650 -0.002953 15 C -1.404147 -0.007317 16 H 0.341611 0.000398 17 H 0.338870 0.000181 18 H 0.121347 -0.001600 19 O -0.685871 0.028626 20 O -0.555332 0.451545 21 O -0.571803 0.089419 22 O -0.326975 -0.005617 23 H 0.143638 0.004629 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.458450 0.005205 5 C 1.997632 -0.004300 6 C 0.774155 0.521157 8 C 0.106177 -0.018415 11 C -0.181826 0.038092 15 C -0.602320 -0.008337 19 O -0.685871 0.028626 20 O -0.194358 0.349541 21 O -0.571803 0.089419 22 O -0.183337 -0.000988 APT charges: 1 1 C 0.012992 2 H 0.012115 3 H 0.019289 4 H 0.002036 5 C 0.311864 6 C 0.591859 7 H -0.274098 8 C -0.014235 9 H 0.014759 10 H 0.002127 11 C 0.038786 12 H -0.010439 13 H -0.024686 14 H 0.007334 15 C -0.030107 16 H 0.015190 17 H 0.009471 18 H 0.004951 19 O -0.328530 20 O 0.029789 21 O -0.378374 22 O -0.263741 23 H 0.251650 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046431 5 C 0.311864 6 C 0.591859 8 C 0.002651 11 C 0.010995 15 C -0.000495 19 O -0.328530 20 O -0.244310 21 O -0.378374 22 O -0.012091 Electronic spatial extent (au): = 1474.1253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8573 Y= 1.9157 Z= 0.0257 Tot= 2.6684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9915 YY= -57.3071 ZZ= -61.8408 XY= 5.8557 XZ= 3.9189 YZ= -0.7488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2783 YY= 4.4060 ZZ= -0.1277 XY= 5.8557 XZ= 3.9189 YZ= -0.7488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4783 YYY= -34.9584 ZZZ= 1.4881 XYY= -16.5426 XXY= 4.2193 XXZ= 0.6354 XZZ= -1.2547 YZZ= -2.3782 YYZ= 1.8558 XYZ= -2.5535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -908.1041 YYYY= -543.6643 ZZZZ= -368.6860 XXXY= 18.1754 XXXZ= 7.3219 YYYX= 50.4794 YYYZ= -6.5910 ZZZX= -2.7133 ZZZY= -4.2334 XXYY= -240.8759 XXZZ= -212.5555 YYZZ= -166.4057 XXYZ= -1.4253 YYXZ= 4.3582 ZZXY= 4.6122 N-N= 6.243737039794D+02 E-N=-2.506538404879D+03 KE= 5.340450604449D+02 Exact polarizability: 117.324 -2.284 96.979 -2.777 3.308 88.511 Approx polarizability: 116.659 -2.517 103.307 -2.244 5.576 102.454 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00119 1.33598 0.47671 0.44563 2 H(1) 0.00020 0.91237 0.32556 0.30433 3 H(1) -0.00015 -0.69260 -0.24714 -0.23103 4 H(1) 0.00084 3.74264 1.33547 1.24841 5 C(13) -0.01464 -16.46328 -5.87451 -5.49156 6 C(13) 0.05086 57.18012 20.40329 19.07324 7 H(1) -0.01617 -72.29974 -25.79834 -24.11660 8 C(13) 0.00086 0.96927 0.34586 0.32331 9 H(1) 0.00431 19.25277 6.86987 6.42203 10 H(1) 0.00021 0.92360 0.32956 0.30808 11 C(13) 0.02116 23.78732 8.48791 7.93459 12 H(1) -0.00049 -2.17000 -0.77431 -0.72383 13 H(1) 0.00145 6.46094 2.30543 2.15514 14 H(1) -0.00059 -2.62298 -0.93594 -0.87493 15 C(13) -0.00002 -0.02265 -0.00808 -0.00756 16 H(1) -0.00012 -0.54994 -0.19623 -0.18344 17 H(1) -0.00008 -0.36949 -0.13184 -0.12325 18 H(1) 0.00001 0.06312 0.02252 0.02105 19 O(17) 0.03990 -24.18551 -8.62999 -8.06742 20 O(17) 0.03959 -23.99658 -8.56257 -8.00440 21 O(17) 0.01975 -11.97404 -4.27264 -3.99411 22 O(17) 0.02704 -16.39449 -5.84996 -5.46861 23 H(1) 0.00130 5.79015 2.06607 1.93139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004291 -0.005366 0.009657 2 Atom -0.002571 0.000424 0.002147 3 Atom -0.001952 -0.003911 0.005862 4 Atom -0.000077 -0.001240 0.001316 5 Atom 0.024764 -0.010482 -0.014282 6 Atom -0.256907 0.151776 0.105131 7 Atom 0.083231 -0.032015 -0.051215 8 Atom 0.000987 0.015314 -0.016301 9 Atom 0.008655 -0.006783 -0.001872 10 Atom -0.005515 0.003910 0.001605 11 Atom -0.001442 0.008188 -0.006746 12 Atom -0.002182 0.005466 -0.003285 13 Atom 0.000378 0.000534 -0.000911 14 Atom 0.001628 -0.000430 -0.001198 15 Atom -0.000498 0.004410 -0.003913 16 Atom -0.001940 0.005894 -0.003954 17 Atom -0.001879 0.005715 -0.003836 18 Atom 0.000241 0.002793 -0.003034 19 Atom 0.136646 0.027990 -0.164636 20 Atom 1.923480 -0.986770 -0.936710 21 Atom 0.095552 -0.017127 -0.078424 22 Atom -0.031416 0.025434 0.005982 23 Atom 0.000762 0.003604 -0.004366 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001018 0.006172 0.003413 2 Atom 0.000706 0.000931 0.005241 3 Atom 0.000529 0.002570 0.001358 4 Atom 0.001576 0.002104 0.002631 5 Atom -0.019605 0.005494 0.004832 6 Atom -0.140398 -0.130507 0.438459 7 Atom -0.104456 -0.065576 0.055060 8 Atom -0.024506 0.005749 -0.004508 9 Atom -0.003216 0.008491 -0.001366 10 Atom -0.004368 0.002111 -0.008659 11 Atom -0.027389 -0.019652 0.022990 12 Atom -0.001578 0.000521 0.004264 13 Atom -0.004722 0.001718 -0.001206 14 Atom -0.004189 -0.004728 0.000372 15 Atom 0.005113 -0.003148 -0.001240 16 Atom 0.003535 -0.002851 -0.004298 17 Atom 0.002522 -0.000359 -0.000481 18 Atom 0.003688 0.000293 0.000945 19 Atom 0.201711 -0.095877 -0.080170 20 Atom -0.248031 -0.437156 0.044201 21 Atom -0.303491 -0.264292 0.232696 22 Atom 0.015564 0.013139 0.024604 23 Atom 0.006205 -0.000819 -0.000665 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -0.903 -0.322 -0.301 0.8501 0.3504 -0.3932 1 C(13) Bbb -0.0060 -0.801 -0.286 -0.267 -0.3977 0.9165 -0.0431 Bcc 0.0127 1.704 0.608 0.568 0.3453 0.1930 0.9184 Baa -0.0040 -2.150 -0.767 -0.717 0.0484 0.7580 -0.6505 2 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.9911 -0.1175 -0.0632 Bcc 0.0067 3.598 1.284 1.200 0.1243 0.6416 0.7569 Baa -0.0041 -2.196 -0.784 -0.733 -0.1175 0.9876 -0.1042 3 H(1) Bbb -0.0027 -1.447 -0.516 -0.483 0.9510 0.0817 -0.2980 Bcc 0.0068 3.643 1.300 1.215 0.2858 0.1341 0.9489 Baa -0.0029 -1.556 -0.555 -0.519 -0.1298 0.8697 -0.4762 4 H(1) Bbb -0.0016 -0.831 -0.297 -0.277 0.8566 -0.1436 -0.4956 Bcc 0.0045 2.387 0.852 0.796 0.4994 0.4723 0.7264 Baa -0.0239 -3.207 -1.144 -1.070 0.3607 0.7343 -0.5751 5 C(13) Bbb -0.0098 -1.315 -0.469 -0.439 0.1820 0.5493 0.8156 Bcc 0.0337 4.522 1.614 1.508 0.9147 -0.3988 0.0646 Baa -0.3109 -41.723 -14.888 -13.917 0.1541 0.7039 -0.6934 6 C(13) Bbb -0.2990 -40.122 -14.317 -13.383 0.9642 0.0463 0.2612 Bcc 0.6099 81.845 29.204 27.301 -0.2159 0.7088 0.6715 Baa -0.1025 -54.693 -19.516 -18.244 0.2703 0.8087 -0.5225 7 H(1) Bbb -0.0738 -39.401 -14.059 -13.143 0.5392 0.3224 0.7780 Bcc 0.1764 94.093 33.575 31.386 0.7976 -0.4920 -0.3489 Baa -0.0192 -2.578 -0.920 -0.860 -0.6289 -0.3561 0.6911 8 C(13) Bbb -0.0155 -2.073 -0.740 -0.692 0.4968 0.4997 0.7095 Bcc 0.0347 4.651 1.660 1.551 -0.5981 0.7896 -0.1373 Baa -0.0075 -4.008 -1.430 -1.337 0.3141 0.9156 -0.2512 9 H(1) Bbb -0.0065 -3.443 -1.228 -1.148 -0.3953 0.3667 0.8422 Bcc 0.0140 7.450 2.658 2.485 0.8632 -0.1652 0.4771 Baa -0.0077 -4.082 -1.457 -1.362 0.7776 0.5378 0.3258 10 H(1) Bbb -0.0050 -2.694 -0.961 -0.899 -0.5770 0.4045 0.7095 Bcc 0.0127 6.776 2.418 2.260 -0.2498 0.7397 -0.6248 Baa -0.0245 -3.286 -1.173 -1.096 0.8155 0.5435 0.1990 11 C(13) Bbb -0.0234 -3.143 -1.122 -1.049 0.1299 -0.5071 0.8521 Bcc 0.0479 6.430 2.294 2.145 -0.5640 0.6690 0.4841 Baa -0.0054 -2.878 -1.027 -0.960 -0.3294 -0.3861 0.8616 12 H(1) Bbb -0.0020 -1.054 -0.376 -0.352 0.9348 -0.0052 0.3551 Bcc 0.0074 3.932 1.403 1.312 -0.1327 0.9224 0.3627 Baa -0.0043 -2.303 -0.822 -0.768 0.7262 0.6755 -0.1273 13 H(1) Bbb -0.0015 -0.799 -0.285 -0.267 -0.1128 0.2998 0.9473 Bcc 0.0058 3.102 1.107 1.035 0.6781 -0.6736 0.2940 Baa -0.0059 -3.126 -1.115 -1.043 0.6433 0.4542 0.6163 14 H(1) Bbb -0.0011 -0.600 -0.214 -0.200 0.0703 0.7666 -0.6383 Bcc 0.0070 3.726 1.329 1.243 0.7624 -0.4540 -0.4612 Baa -0.0061 -0.822 -0.293 -0.274 0.6156 -0.2094 0.7598 15 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 -0.5640 0.5563 0.6103 Bcc 0.0083 1.108 0.395 0.370 0.5504 0.8042 -0.2243 Baa -0.0063 -3.337 -1.191 -1.113 0.4302 0.1872 0.8831 16 H(1) Bbb -0.0029 -1.569 -0.560 -0.524 0.8258 -0.4769 -0.3012 Bcc 0.0092 4.906 1.751 1.637 0.3647 0.8588 -0.3598 Baa -0.0039 -2.081 -0.743 -0.694 0.1686 0.0051 0.9857 17 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 0.9422 -0.2947 -0.1596 Bcc 0.0065 3.472 1.239 1.158 0.2897 0.9556 -0.0545 Baa -0.0032 -1.733 -0.618 -0.578 0.2150 -0.2777 0.9363 18 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.7907 -0.5132 -0.3338 Bcc 0.0055 2.947 1.051 0.983 0.5732 0.8121 0.1093 Baa -0.1970 14.253 5.086 4.754 0.1518 0.2083 0.9662 19 O(17) Bbb -0.1262 9.132 3.259 3.046 -0.6232 0.7789 -0.0700 Bcc 0.3232 -23.385 -8.344 -7.800 0.7672 0.5916 -0.2480 Baa -1.0126 73.272 26.145 24.441 -0.0130 0.8298 -0.5579 20 O(17) Bbb -0.9974 72.168 25.751 24.073 0.1691 0.5518 0.8167 Bcc 2.0100 -145.440 -51.897 -48.514 0.9855 -0.0837 -0.1475 Baa -0.2825 20.444 7.295 6.820 -0.0419 -0.6853 0.7271 21 O(17) Bbb -0.2637 19.083 6.809 6.365 0.7447 0.4637 0.4799 Bcc 0.5463 -39.527 -14.104 -13.185 0.6660 -0.5616 -0.4910 Baa -0.0368 2.662 0.950 0.888 0.9656 -0.1608 -0.2041 22 O(17) Bbb -0.0106 0.766 0.273 0.256 0.0737 -0.5839 0.8084 Bcc 0.0474 -3.428 -1.223 -1.144 0.2492 0.7957 0.5520 Baa -0.0046 -2.442 -0.871 -0.815 0.4306 -0.2562 0.8654 23 H(1) Bbb -0.0041 -2.163 -0.772 -0.721 0.6537 -0.5726 -0.4947 Bcc 0.0086 4.605 1.643 1.536 0.6224 0.7787 -0.0791 --------------------------------------------------------------------------------- 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 ----2086.9066 -0.0008 -0.0005 0.0007 3.4503 6.6488 Low frequencies --- 7.7006 68.5362 106.6785 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 56.9679985 21.0355775 56.8290575 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 -- -2086.9066 68.5344 106.6686 Red. masses -- 1.1240 4.3090 2.9501 Frc consts -- 2.8842 0.0119 0.0198 IR Inten -- 1386.1534 7.4195 0.6699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.13 0.03 -0.02 -0.10 0.05 2 1 0.00 0.00 0.01 -0.05 -0.20 0.10 -0.09 -0.17 0.12 3 1 0.00 0.00 0.00 0.11 -0.19 -0.01 0.08 -0.17 0.00 4 1 0.00 -0.01 -0.01 0.01 -0.05 0.03 -0.03 -0.03 0.03 5 6 0.01 -0.01 0.00 0.03 -0.03 0.01 -0.03 -0.01 0.02 6 6 -0.02 0.04 0.05 0.04 -0.06 -0.01 -0.03 -0.04 0.04 7 1 0.86 -0.43 -0.27 0.05 -0.04 -0.01 -0.04 -0.03 0.03 8 6 0.00 -0.01 -0.01 0.06 -0.08 -0.07 -0.01 -0.07 -0.02 9 1 -0.01 0.00 -0.01 0.13 -0.10 -0.17 -0.11 -0.08 0.15 10 1 0.00 0.00 0.00 0.12 -0.03 0.00 -0.03 -0.26 -0.16 11 6 0.00 0.00 0.00 -0.09 -0.14 -0.11 0.17 0.17 -0.16 12 1 0.00 0.00 0.00 -0.16 -0.17 0.05 0.27 0.18 -0.34 13 1 0.00 -0.01 -0.01 -0.01 -0.11 -0.18 0.19 0.14 -0.22 14 1 0.00 0.00 0.00 -0.22 -0.20 -0.22 0.19 0.38 -0.03 15 6 0.00 0.00 0.00 -0.03 0.06 0.09 -0.09 0.06 0.08 16 1 0.01 0.00 0.00 0.00 0.12 0.07 -0.06 0.10 0.07 17 1 0.00 0.01 0.00 -0.08 0.02 0.14 -0.14 0.02 0.10 18 1 0.00 -0.01 0.00 -0.04 0.09 0.11 -0.11 0.10 0.10 19 8 0.01 0.02 0.02 0.09 0.02 -0.07 0.02 0.03 -0.06 20 8 -0.05 0.00 -0.02 0.09 0.07 -0.09 -0.02 0.07 -0.07 21 8 0.01 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 0.07 22 8 0.00 0.00 0.00 -0.18 0.24 0.17 0.03 -0.11 0.07 23 1 0.00 0.00 0.01 -0.42 0.14 0.25 0.10 -0.09 0.11 4 5 6 A A A Frequencies -- 121.8826 190.0523 206.3145 Red. masses -- 3.2704 1.2996 1.1710 Frc consts -- 0.0286 0.0277 0.0294 IR Inten -- 6.6615 0.2443 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.07 -0.04 0.07 0.02 0.00 0.00 0.01 -0.01 2 1 -0.24 0.00 -0.10 0.49 0.34 -0.04 -0.24 -0.19 0.05 3 1 -0.06 0.06 -0.02 -0.33 0.20 0.03 0.29 -0.10 -0.01 4 1 -0.17 0.21 -0.01 0.19 -0.46 0.01 -0.06 0.31 -0.07 5 6 -0.04 0.00 -0.03 -0.01 0.01 0.01 -0.01 0.00 -0.01 6 6 0.01 -0.08 -0.06 -0.01 -0.03 0.02 0.00 -0.02 0.01 7 1 0.11 -0.03 -0.06 0.00 -0.02 0.03 0.00 -0.04 0.03 8 6 -0.03 -0.04 0.04 0.01 -0.03 0.01 0.03 0.01 0.01 9 1 -0.14 0.01 0.17 -0.01 -0.01 0.01 0.02 0.06 -0.04 10 1 -0.11 -0.09 -0.04 0.02 -0.05 0.00 0.07 0.03 0.04 11 6 0.19 0.03 0.13 0.04 -0.01 0.00 0.04 0.00 0.03 12 1 0.29 0.08 -0.12 0.08 -0.16 0.16 0.09 -0.29 0.38 13 1 0.04 -0.02 0.27 0.21 0.15 -0.04 0.37 0.31 -0.06 14 1 0.41 0.09 0.31 -0.13 0.01 -0.10 -0.33 -0.02 -0.23 15 6 -0.06 -0.01 -0.06 -0.07 0.02 -0.02 -0.06 0.01 -0.03 16 1 -0.05 -0.05 -0.05 0.02 -0.03 0.00 -0.14 0.03 -0.04 17 1 -0.08 -0.02 -0.10 -0.15 -0.03 -0.10 -0.03 0.02 0.03 18 1 -0.07 0.02 -0.06 -0.11 0.14 0.03 -0.03 -0.02 -0.11 19 8 0.03 0.04 0.05 0.03 0.04 0.00 0.02 0.02 0.00 20 8 0.13 0.02 0.03 0.01 0.00 0.02 0.00 -0.03 0.02 21 8 0.04 -0.14 -0.09 -0.04 -0.03 0.00 -0.03 0.00 0.02 22 8 -0.13 0.08 0.01 -0.04 0.00 -0.04 -0.01 -0.01 -0.02 23 1 -0.32 0.01 0.02 -0.06 -0.01 -0.02 0.02 0.00 -0.07 7 8 9 A A A Frequencies -- 217.3591 225.1842 237.2341 Red. masses -- 2.3665 1.2058 2.4718 Frc consts -- 0.0659 0.0360 0.0820 IR Inten -- 4.2963 81.1537 20.0952 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.02 0.05 0.01 0.01 -0.11 -0.07 -0.03 2 1 0.00 -0.14 0.12 0.03 -0.01 0.02 -0.07 -0.04 -0.03 3 1 0.36 -0.10 0.03 0.10 0.00 0.03 -0.21 -0.09 -0.11 4 1 0.12 0.17 -0.09 0.05 0.05 -0.03 -0.12 -0.15 0.07 5 6 0.03 0.00 0.02 0.01 0.00 0.02 -0.01 0.02 -0.05 6 6 0.01 -0.01 0.06 0.00 0.00 0.03 0.01 0.00 -0.06 7 1 -0.02 -0.06 0.10 0.01 0.03 0.01 -0.02 -0.09 0.02 8 6 0.03 -0.03 0.01 -0.01 -0.01 0.02 0.03 0.01 -0.06 9 1 0.04 -0.06 0.03 -0.01 -0.03 0.04 0.02 0.04 -0.08 10 1 0.01 -0.03 0.00 -0.01 -0.04 0.01 0.03 0.06 -0.04 11 6 0.01 -0.04 0.01 -0.03 0.03 -0.04 0.08 -0.08 0.07 12 1 -0.05 0.23 -0.30 -0.05 0.09 -0.10 0.09 -0.08 0.03 13 1 -0.31 -0.32 0.10 -0.06 -0.04 -0.08 -0.02 -0.08 0.20 14 1 0.35 -0.05 0.23 -0.01 0.07 0.00 0.20 -0.17 0.09 15 6 -0.10 0.04 -0.02 -0.02 -0.01 -0.01 -0.03 0.10 0.04 16 1 -0.20 0.06 -0.03 -0.07 -0.01 -0.02 0.24 0.07 0.06 17 1 -0.12 0.01 0.06 0.00 0.00 0.02 -0.21 0.00 -0.11 18 1 -0.07 0.07 -0.13 0.01 -0.03 -0.07 -0.14 0.30 0.25 19 8 0.08 0.04 -0.01 0.00 0.00 0.01 0.04 0.05 -0.05 20 8 -0.02 -0.07 0.06 0.01 0.01 0.01 -0.05 -0.15 0.05 21 8 -0.10 0.04 0.03 0.02 -0.06 0.00 -0.01 0.11 0.01 22 8 -0.04 0.04 -0.17 -0.03 0.03 0.02 0.04 0.01 0.07 23 1 -0.09 -0.01 0.15 0.14 0.18 -0.93 0.24 0.14 -0.48 10 11 12 A A A Frequencies -- 269.2490 283.3225 321.2415 Red. masses -- 4.0398 1.1753 3.6578 Frc consts -- 0.1726 0.0556 0.2224 IR Inten -- 9.6886 0.5515 1.3111 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.01 -0.01 -0.01 -0.01 -0.12 0.18 -0.03 2 1 -0.01 -0.11 0.09 0.11 0.08 -0.01 -0.15 0.23 -0.31 3 1 0.11 -0.12 -0.05 -0.12 0.02 -0.02 -0.24 0.31 0.09 4 1 0.03 -0.02 0.00 0.03 -0.16 0.00 -0.17 0.25 0.09 5 6 0.02 0.04 -0.02 -0.01 0.01 -0.01 0.03 0.00 0.00 6 6 0.03 0.05 -0.03 0.00 0.00 -0.04 0.03 -0.05 0.12 7 1 -0.04 0.08 -0.04 0.01 -0.01 -0.02 -0.19 -0.03 0.11 8 6 -0.07 0.04 0.07 0.00 0.00 -0.03 0.10 -0.07 0.07 9 1 -0.07 0.00 0.13 -0.01 0.01 -0.03 0.13 -0.05 -0.01 10 1 -0.12 0.00 0.01 -0.01 0.02 -0.02 0.19 -0.09 0.12 11 6 -0.11 0.14 -0.06 0.02 -0.01 0.00 0.04 -0.04 -0.02 12 1 -0.14 0.15 -0.02 0.03 -0.01 -0.02 -0.01 0.00 -0.02 13 1 0.00 0.13 -0.22 0.00 0.00 0.02 0.06 -0.09 -0.10 14 1 -0.26 0.25 -0.09 0.04 -0.02 0.00 -0.01 0.00 -0.03 15 6 -0.05 0.11 0.04 -0.03 0.05 0.03 0.11 0.04 0.09 16 1 0.16 0.08 0.05 -0.49 0.33 -0.06 0.10 0.17 0.06 17 1 -0.24 -0.01 -0.08 0.25 0.18 0.50 0.22 0.11 0.20 18 1 -0.14 0.34 0.18 0.16 -0.32 -0.30 0.13 -0.12 0.14 19 8 0.01 0.02 0.00 -0.01 0.01 0.01 0.07 0.02 -0.13 20 8 -0.08 -0.21 0.10 0.00 -0.05 0.03 -0.19 -0.03 -0.07 21 8 0.20 -0.17 -0.10 0.02 0.00 -0.03 0.01 -0.12 0.08 22 8 0.04 0.07 -0.02 0.01 0.00 0.03 -0.02 0.03 -0.08 23 1 -0.24 -0.07 0.33 0.01 0.00 0.01 -0.13 -0.02 -0.01 13 14 15 A A A Frequencies -- 336.5522 353.3000 368.7746 Red. masses -- 2.9116 2.4978 4.9480 Frc consts -- 0.1943 0.1837 0.3965 IR Inten -- 0.2921 1.5200 2.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.08 0.01 0.07 0.09 -0.01 0.09 0.01 -0.06 2 1 0.08 0.00 0.14 0.06 0.09 -0.06 0.05 -0.05 0.03 3 1 0.39 0.04 0.09 0.16 0.15 0.12 0.21 -0.05 -0.07 4 1 0.17 0.22 -0.20 0.08 0.17 -0.14 0.10 0.07 -0.14 5 6 -0.03 0.05 0.01 -0.03 -0.04 0.02 0.02 0.05 -0.06 6 6 -0.02 0.02 -0.05 -0.01 -0.02 -0.03 -0.08 -0.03 -0.05 7 1 -0.06 0.06 -0.04 -0.01 0.02 -0.04 0.06 -0.07 0.02 8 6 -0.09 -0.12 -0.10 0.17 0.14 -0.06 -0.08 0.05 0.00 9 1 -0.13 -0.18 0.05 0.24 0.28 -0.35 -0.11 0.10 -0.02 10 1 -0.17 -0.17 -0.19 0.38 0.25 0.15 -0.07 0.08 0.02 11 6 0.10 -0.12 0.00 0.03 0.00 -0.01 -0.07 0.07 0.02 12 1 0.25 -0.28 0.01 -0.09 0.14 -0.03 -0.06 0.08 0.00 13 1 0.14 0.05 0.14 -0.13 -0.13 0.04 -0.08 0.06 0.01 14 1 0.12 -0.13 0.01 0.17 -0.13 0.00 -0.07 0.09 0.03 15 6 0.08 0.08 0.11 -0.11 0.02 0.04 0.25 0.06 0.06 16 1 0.22 0.13 0.09 -0.02 0.06 0.04 0.41 0.11 0.05 17 1 0.05 0.06 0.07 -0.24 -0.06 0.05 0.39 0.16 0.00 18 1 0.03 0.08 0.26 -0.16 0.17 0.10 0.23 -0.15 0.28 19 8 -0.15 -0.03 0.05 -0.06 -0.05 0.01 0.14 0.14 -0.05 20 8 -0.09 0.03 0.01 -0.02 0.00 -0.02 0.07 -0.07 0.06 21 8 0.03 -0.01 -0.06 0.01 -0.07 -0.06 -0.17 -0.05 -0.05 22 8 -0.01 0.02 -0.01 -0.04 -0.10 0.10 -0.19 -0.20 0.09 23 1 -0.03 0.02 -0.05 -0.03 -0.09 0.06 -0.07 -0.15 0.01 16 17 18 A A A Frequencies -- 400.6378 501.9640 556.0719 Red. masses -- 2.8921 3.8986 3.1636 Frc consts -- 0.2735 0.5788 0.5764 IR Inten -- 1.5082 2.1155 7.3342 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.09 0.00 0.10 0.21 -0.02 -0.01 0.05 2 1 -0.01 0.15 -0.33 -0.03 0.13 0.01 -0.13 -0.07 -0.06 3 1 0.00 0.26 0.12 -0.02 0.21 0.35 -0.20 -0.08 -0.14 4 1 -0.01 0.22 -0.12 -0.02 0.20 0.22 -0.12 0.00 0.40 5 6 0.05 -0.12 -0.03 0.05 -0.04 0.17 0.23 0.05 0.01 6 6 0.01 -0.02 -0.03 0.02 0.08 -0.08 0.09 0.09 0.02 7 1 0.12 -0.08 -0.07 -0.04 0.14 -0.01 -0.01 0.15 0.01 8 6 -0.08 -0.02 0.05 -0.09 0.03 -0.10 0.04 -0.03 0.03 9 1 -0.13 -0.07 0.20 -0.12 -0.09 0.10 0.04 -0.18 0.24 10 1 -0.22 -0.05 -0.06 -0.27 0.01 -0.23 -0.13 -0.08 -0.12 11 6 -0.06 0.06 0.02 0.00 -0.01 0.00 0.01 -0.03 -0.01 12 1 -0.05 0.04 0.04 0.07 -0.11 0.04 -0.02 -0.02 0.04 13 1 0.02 0.08 -0.05 0.00 0.11 0.13 0.04 -0.03 -0.04 14 1 -0.14 0.13 0.01 0.02 -0.07 -0.02 -0.02 -0.04 -0.04 15 6 -0.06 0.04 0.14 -0.06 -0.16 0.06 0.05 0.16 -0.13 16 1 0.01 0.30 0.08 -0.22 -0.37 0.11 -0.12 0.19 -0.14 17 1 -0.23 -0.10 0.34 -0.06 -0.14 -0.04 -0.16 0.01 -0.01 18 1 -0.11 0.18 0.22 -0.01 -0.11 -0.15 0.05 0.43 -0.33 19 8 0.03 -0.15 0.00 0.19 0.03 -0.09 -0.02 -0.13 0.05 20 8 0.14 -0.07 -0.07 -0.08 -0.04 -0.03 -0.06 0.03 0.00 21 8 -0.05 0.10 0.02 0.02 0.05 -0.15 -0.06 0.00 -0.07 22 8 0.01 0.01 -0.02 -0.02 -0.03 0.05 -0.11 -0.09 0.04 23 1 0.09 0.04 -0.03 0.03 0.00 0.01 -0.03 -0.06 0.01 19 20 21 A A A Frequencies -- 647.3628 678.6896 765.7217 Red. masses -- 5.4714 2.8445 2.3937 Frc consts -- 1.3510 0.7720 0.8269 IR Inten -- 6.9926 3.6009 6.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.28 0.00 -0.01 -0.05 -0.01 -0.02 -0.10 2 1 0.02 0.09 0.41 0.06 0.01 0.04 -0.02 -0.03 -0.11 3 1 0.01 0.04 0.24 0.08 -0.01 -0.01 -0.02 -0.03 -0.12 4 1 0.01 0.04 0.24 0.05 -0.04 -0.21 -0.02 -0.02 -0.09 5 6 -0.11 0.15 0.06 -0.08 0.00 -0.01 -0.03 0.02 0.00 6 6 0.01 -0.01 0.02 0.12 -0.01 -0.07 0.01 0.21 0.15 7 1 0.18 -0.05 -0.17 0.00 0.02 -0.09 0.01 0.21 0.02 8 6 0.05 -0.03 0.07 0.17 -0.07 0.19 0.05 0.08 -0.06 9 1 0.07 0.00 -0.01 0.08 -0.21 0.51 -0.03 -0.19 0.41 10 1 0.10 -0.01 0.12 -0.13 -0.16 -0.06 -0.16 -0.23 -0.38 11 6 0.01 -0.01 0.00 0.02 -0.02 0.02 0.03 -0.01 -0.04 12 1 -0.03 0.05 -0.03 -0.23 0.21 0.09 -0.08 -0.05 0.21 13 1 0.03 -0.07 -0.10 0.09 -0.28 -0.35 -0.12 0.02 0.20 14 1 -0.04 0.07 0.02 -0.18 0.06 -0.07 0.14 -0.40 -0.20 15 6 0.03 0.11 -0.07 -0.03 -0.06 0.04 -0.03 -0.05 0.05 16 1 0.02 -0.15 0.00 0.02 -0.08 0.05 -0.01 -0.08 0.06 17 1 0.21 0.26 -0.31 0.05 0.00 -0.01 0.01 -0.02 0.02 18 1 0.08 -0.05 -0.11 -0.03 -0.17 0.11 -0.03 -0.13 0.09 19 8 -0.18 -0.01 -0.13 -0.05 0.07 0.00 -0.03 0.02 -0.03 20 8 0.20 -0.24 -0.19 -0.05 0.02 0.02 0.07 -0.05 -0.02 21 8 -0.03 0.01 0.03 -0.02 0.10 -0.14 0.01 -0.06 0.04 22 8 -0.01 -0.01 0.00 -0.02 -0.02 0.03 -0.03 -0.03 0.00 23 1 0.02 0.00 0.01 0.08 0.02 -0.01 -0.06 -0.04 0.02 22 23 24 A A A Frequencies -- 816.1645 878.9479 946.1104 Red. masses -- 1.6806 3.2254 2.2308 Frc consts -- 0.6596 1.4681 1.1765 IR Inten -- 4.3378 6.7081 6.4551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 0.09 -0.04 0.03 -0.01 0.11 -0.03 2 1 -0.04 -0.03 -0.14 -0.13 -0.08 -0.48 -0.02 -0.03 0.50 3 1 -0.05 -0.02 -0.11 -0.18 0.09 0.06 0.01 -0.26 -0.54 4 1 -0.03 0.01 0.03 -0.09 0.18 0.43 0.03 -0.21 0.14 5 6 0.03 0.01 0.01 0.19 -0.07 -0.01 0.04 0.14 -0.03 6 6 -0.01 0.13 0.08 -0.01 -0.08 -0.05 0.12 -0.04 -0.05 7 1 0.00 0.21 -0.02 0.00 -0.13 -0.04 0.02 -0.09 0.00 8 6 -0.04 -0.06 0.07 0.00 0.00 -0.02 0.02 -0.03 -0.06 9 1 0.25 -0.11 -0.35 -0.10 0.10 0.02 0.07 -0.08 -0.08 10 1 0.15 0.23 0.37 0.01 -0.06 -0.06 -0.05 0.06 -0.06 11 6 0.00 -0.07 -0.01 0.00 0.02 0.01 -0.05 0.06 0.04 12 1 0.30 -0.19 -0.33 -0.10 0.08 0.09 0.02 0.01 0.00 13 1 0.17 0.09 -0.07 -0.04 -0.03 0.00 -0.03 0.13 0.09 14 1 -0.01 0.33 0.21 -0.01 -0.07 -0.05 -0.02 0.10 0.09 15 6 -0.03 -0.05 0.04 0.03 -0.09 0.05 -0.02 -0.12 0.07 16 1 -0.04 -0.09 0.05 -0.14 -0.05 0.03 -0.08 -0.03 0.05 17 1 -0.04 -0.05 0.03 -0.22 -0.28 0.18 -0.15 -0.22 0.21 18 1 -0.03 -0.02 0.02 0.03 0.19 -0.13 -0.06 0.00 0.08 19 8 -0.02 0.03 -0.02 -0.20 0.22 -0.05 0.00 0.00 0.03 20 8 0.03 -0.03 0.00 0.03 -0.02 0.02 -0.02 -0.02 -0.05 21 8 0.00 0.03 -0.06 0.01 0.00 0.04 0.04 0.01 0.08 22 8 -0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.07 -0.04 -0.03 23 1 0.03 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.02 -0.03 25 26 27 A A A Frequencies -- 951.8965 974.3357 984.6047 Red. masses -- 1.7155 1.8508 3.4052 Frc consts -- 0.9158 1.0352 1.9450 IR Inten -- 6.7381 6.5217 22.1397 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.08 0.01 0.02 -0.06 -0.06 -0.05 0.08 2 1 -0.04 -0.02 0.30 -0.02 -0.02 0.03 0.11 0.10 0.02 3 1 -0.03 -0.09 -0.16 -0.02 -0.08 -0.21 0.13 0.15 0.44 4 1 0.00 -0.07 0.27 0.00 -0.04 0.02 0.03 0.03 -0.31 5 6 0.00 -0.04 -0.08 0.03 0.09 0.04 -0.03 -0.09 -0.05 6 6 -0.09 0.04 0.03 -0.08 -0.01 -0.04 0.09 0.07 -0.07 7 1 -0.04 0.07 0.00 0.05 0.01 -0.02 0.05 0.00 -0.08 8 6 -0.02 0.03 0.06 -0.07 0.08 0.06 -0.03 0.10 0.02 9 1 -0.09 0.11 0.06 -0.28 0.35 0.05 0.01 -0.01 0.09 10 1 0.03 -0.03 0.06 -0.10 0.14 0.08 -0.29 0.34 -0.01 11 6 0.06 -0.06 -0.04 0.11 -0.10 -0.04 0.03 -0.09 -0.03 12 1 -0.04 0.02 0.00 -0.14 0.14 -0.01 0.10 -0.05 -0.20 13 1 0.04 -0.15 -0.12 0.13 -0.37 -0.36 0.17 -0.10 -0.22 14 1 0.01 -0.09 -0.09 -0.08 -0.07 -0.16 -0.06 0.13 0.04 15 6 0.00 -0.08 -0.08 0.01 0.00 0.09 0.02 -0.01 -0.06 16 1 0.23 0.49 -0.22 -0.22 -0.33 0.17 0.08 0.21 -0.11 17 1 -0.10 -0.20 0.36 -0.05 -0.02 -0.11 -0.05 -0.06 0.09 18 1 -0.14 -0.04 0.31 0.08 0.12 -0.22 -0.03 0.05 0.05 19 8 0.02 0.01 0.00 0.02 -0.04 0.00 -0.01 0.02 -0.02 20 8 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.04 21 8 -0.02 -0.01 -0.04 0.00 -0.01 0.03 0.17 0.06 0.17 22 8 0.03 0.02 0.01 0.00 0.00 -0.01 -0.18 -0.10 -0.08 23 1 0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.04 -0.04 28 29 30 A A A Frequencies -- 1014.4982 1031.1217 1037.2988 Red. masses -- 4.0633 2.1024 1.9658 Frc consts -- 2.4639 1.3170 1.2462 IR Inten -- 16.1245 3.4759 6.2719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.01 0.09 -0.02 -0.02 -0.05 0.00 0.00 2 1 0.14 0.10 0.16 -0.12 -0.11 -0.28 0.08 0.06 0.15 3 1 0.21 0.00 0.19 -0.17 0.00 -0.13 0.11 0.00 0.07 4 1 0.07 -0.10 -0.50 -0.06 0.09 0.38 0.03 -0.06 -0.24 5 6 0.03 -0.08 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 6 6 0.03 0.01 0.02 -0.02 -0.04 0.02 -0.12 0.00 0.04 7 1 -0.27 0.08 0.07 -0.11 0.08 0.03 -0.05 0.09 0.01 8 6 -0.01 0.04 0.00 -0.03 0.00 0.00 -0.01 -0.10 0.05 9 1 0.01 -0.02 0.04 -0.09 0.10 -0.03 -0.05 0.10 -0.13 10 1 -0.11 0.11 -0.02 0.07 -0.06 0.03 0.44 -0.41 0.16 11 6 0.00 -0.03 -0.01 0.02 0.01 0.00 0.01 0.07 -0.01 12 1 0.05 -0.04 -0.07 -0.06 0.05 0.06 -0.11 0.04 0.22 13 1 0.05 -0.01 -0.05 -0.03 -0.05 -0.01 -0.17 0.02 0.18 14 1 -0.01 0.05 0.02 0.00 -0.07 -0.06 0.11 -0.25 -0.13 15 6 0.09 0.00 -0.02 -0.11 0.04 -0.02 0.06 -0.01 0.02 16 1 -0.11 0.07 -0.04 0.23 -0.03 0.01 -0.13 -0.02 0.01 17 1 -0.19 -0.20 0.11 0.29 0.32 -0.16 -0.15 -0.15 0.06 18 1 0.08 0.32 -0.21 -0.10 -0.43 0.28 0.07 0.24 -0.19 19 8 0.03 0.16 0.26 0.03 0.02 0.14 0.02 0.00 0.00 20 8 -0.04 -0.10 -0.26 -0.03 -0.03 -0.11 0.01 -0.01 0.00 21 8 -0.07 -0.05 -0.01 0.10 0.07 0.00 0.12 0.10 -0.04 22 8 0.05 0.03 0.03 -0.07 -0.03 -0.03 -0.08 -0.04 -0.03 23 1 -0.03 0.00 0.00 0.06 0.01 0.00 0.10 0.02 0.01 31 32 33 A A A Frequencies -- 1086.8464 1171.8237 1177.7911 Red. masses -- 2.0572 1.8713 2.2699 Frc consts -- 1.4318 1.5140 1.8552 IR Inten -- 25.5767 46.9148 9.9096 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 -0.06 0.01 -0.10 0.03 0.00 2 1 0.00 0.00 0.07 0.02 0.00 -0.24 0.13 0.12 0.29 3 1 0.01 -0.03 -0.08 -0.06 0.09 0.18 0.23 -0.07 0.04 4 1 0.01 -0.03 0.03 -0.02 0.14 -0.05 0.05 -0.16 -0.34 5 6 0.02 0.00 0.00 -0.03 0.10 0.00 0.18 -0.06 0.01 6 6 0.05 -0.10 -0.04 0.11 0.05 -0.11 0.14 -0.01 0.09 7 1 0.06 -0.06 -0.10 0.23 0.51 -0.36 -0.06 -0.12 0.10 8 6 -0.03 0.11 0.18 -0.06 -0.08 0.04 -0.11 -0.03 -0.02 9 1 0.08 -0.02 0.16 -0.01 0.08 -0.24 -0.19 0.23 -0.22 10 1 -0.03 0.00 0.11 0.13 0.00 0.21 -0.01 0.15 0.15 11 6 -0.04 -0.03 -0.18 0.05 0.06 -0.03 0.06 0.03 -0.02 12 1 0.29 -0.44 -0.09 -0.12 0.08 0.21 -0.14 0.12 0.16 13 1 -0.17 0.34 0.40 -0.12 -0.06 0.07 -0.08 -0.12 -0.01 14 1 0.36 -0.30 -0.08 0.07 -0.22 -0.17 -0.01 -0.15 -0.16 15 6 -0.01 0.01 0.02 -0.01 -0.05 -0.02 -0.09 0.02 -0.01 16 1 -0.02 -0.07 0.04 0.03 0.12 -0.06 0.18 -0.09 0.03 17 1 0.03 0.04 -0.06 -0.05 -0.09 0.12 0.18 0.20 -0.07 18 1 0.01 -0.03 -0.02 -0.06 -0.02 0.10 -0.06 -0.30 0.15 19 8 -0.01 0.01 0.00 0.02 -0.01 0.02 -0.06 0.02 -0.04 20 8 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.03 21 8 -0.01 0.01 -0.01 -0.07 -0.04 0.07 -0.03 0.00 -0.04 22 8 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 23 1 0.02 0.01 0.00 -0.07 -0.02 -0.01 0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1209.3537 1222.5540 1257.8812 Red. masses -- 2.0235 2.1775 2.1534 Frc consts -- 1.7437 1.9175 2.0075 IR Inten -- 19.8693 7.4910 15.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.00 0.04 -0.08 -0.06 -0.08 0.01 2 1 0.03 0.03 0.29 -0.08 -0.05 0.02 0.18 0.14 -0.13 3 1 0.11 -0.08 -0.09 0.00 -0.12 -0.28 0.11 0.06 0.27 4 1 0.03 -0.14 0.02 0.03 -0.15 -0.04 -0.02 0.12 -0.30 5 6 0.11 -0.13 -0.06 -0.05 -0.07 0.22 0.14 0.20 0.00 6 6 -0.11 0.05 -0.12 0.03 -0.13 0.09 -0.07 -0.08 0.03 7 1 0.14 0.55 -0.37 0.22 0.62 -0.38 0.10 0.22 -0.08 8 6 0.06 -0.01 0.01 -0.01 0.03 -0.05 0.07 0.05 -0.02 9 1 0.13 -0.15 0.07 -0.12 0.11 0.02 -0.21 0.25 0.18 10 1 0.13 -0.21 -0.07 -0.11 0.07 -0.09 0.08 -0.27 -0.20 11 6 -0.02 0.00 0.03 0.00 -0.02 0.01 -0.06 -0.06 0.02 12 1 0.05 -0.03 -0.06 0.00 0.03 -0.05 0.11 -0.10 -0.21 13 1 0.04 0.01 -0.05 0.03 0.01 -0.02 0.12 0.12 -0.02 14 1 -0.02 0.06 0.07 -0.06 0.07 0.03 -0.03 0.20 0.19 15 6 -0.05 0.05 0.04 0.04 0.01 -0.06 -0.05 -0.05 -0.02 16 1 0.05 -0.19 0.10 0.07 0.24 -0.12 0.11 0.03 -0.03 17 1 0.13 0.19 -0.21 0.02 -0.01 0.05 0.03 -0.03 0.20 18 1 0.04 -0.16 -0.09 0.00 0.17 -0.02 -0.10 -0.16 0.23 19 8 0.00 0.02 0.01 -0.02 0.03 -0.05 0.00 -0.02 0.00 20 8 -0.01 0.00 0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 21 8 -0.02 -0.03 0.07 0.02 0.03 -0.01 0.00 0.01 -0.01 22 8 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 -0.06 -0.02 -0.01 0.09 0.04 0.03 0.04 0.02 0.02 37 38 39 A A A Frequencies -- 1309.1421 1331.6308 1370.9432 Red. masses -- 2.5720 1.3624 1.6147 Frc consts -- 2.5971 1.4234 1.7881 IR Inten -- 3.8541 4.0576 2.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.02 0.02 0.00 0.00 0.00 0.00 2 1 0.00 0.02 -0.13 -0.08 -0.05 -0.01 -0.01 0.00 -0.01 3 1 0.05 -0.11 -0.18 -0.05 -0.02 -0.08 0.01 -0.01 -0.02 4 1 0.04 -0.09 -0.22 0.02 -0.04 0.03 0.01 -0.02 -0.01 5 6 0.07 0.02 0.27 -0.05 -0.06 0.01 0.01 -0.01 0.02 6 6 -0.08 0.09 -0.18 0.11 0.08 -0.03 -0.07 0.05 -0.02 7 1 -0.06 -0.48 0.29 -0.04 -0.13 0.06 -0.02 0.02 0.07 8 6 0.00 0.00 0.05 0.00 0.00 0.01 0.14 -0.15 0.01 9 1 0.22 -0.26 0.01 -0.43 0.54 0.03 -0.39 0.43 0.14 10 1 0.15 -0.14 0.06 0.36 -0.46 -0.04 -0.40 0.56 0.10 11 6 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.04 0.04 -0.05 12 1 0.02 -0.01 0.01 0.10 -0.10 -0.17 0.03 -0.14 0.11 13 1 0.00 -0.04 -0.04 0.08 0.08 -0.04 -0.08 0.11 0.09 14 1 0.03 -0.08 -0.04 0.01 0.08 0.12 0.17 -0.03 0.06 15 6 -0.03 -0.02 -0.08 0.01 0.01 0.00 0.00 0.00 -0.01 16 1 0.21 0.22 -0.13 0.00 0.04 -0.01 0.01 -0.01 0.00 17 1 0.18 0.10 0.15 0.00 0.01 -0.06 0.02 0.02 0.02 18 1 -0.11 0.06 0.14 0.02 0.03 -0.07 -0.01 0.01 0.03 19 8 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.05 -0.02 -0.01 0.01 0.01 0.00 0.01 22 8 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.18 -0.07 -0.06 -0.07 -0.03 -0.02 -0.08 -0.03 -0.02 40 41 42 A A A Frequencies -- 1409.4158 1414.3319 1419.8423 Red. masses -- 1.3067 1.2189 1.1602 Frc consts -- 1.5294 1.4365 1.3781 IR Inten -- 19.4344 1.5748 51.3197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.00 0.02 0.05 0.00 0.00 0.00 2 1 -0.06 0.05 -0.29 -0.08 0.01 -0.20 0.02 0.01 0.01 3 1 -0.04 -0.17 -0.20 -0.01 -0.11 -0.14 0.01 0.00 0.02 4 1 0.09 -0.02 -0.25 0.08 -0.07 -0.16 -0.01 0.02 0.02 5 6 0.01 0.02 -0.04 0.00 -0.01 -0.01 0.00 0.01 -0.02 6 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.03 0.04 7 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 9 1 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 0.01 10 1 -0.03 0.05 0.01 0.02 -0.02 0.01 0.01 0.01 0.01 11 6 0.00 0.01 0.01 0.06 -0.09 -0.07 0.00 0.01 0.01 12 1 0.04 -0.02 -0.03 -0.40 0.25 0.21 0.04 -0.01 -0.04 13 1 -0.01 -0.03 -0.03 -0.10 0.25 0.46 0.01 -0.03 -0.04 14 1 0.00 -0.06 -0.04 -0.16 0.49 0.15 0.00 -0.06 -0.03 15 6 -0.04 -0.10 0.08 0.00 0.01 0.00 0.00 -0.01 0.01 16 1 0.13 0.46 -0.07 0.02 -0.04 0.01 0.00 0.07 -0.01 17 1 0.31 0.20 -0.37 -0.05 -0.03 0.02 0.03 0.02 -0.07 18 1 0.00 0.32 -0.32 0.02 -0.06 -0.01 0.00 0.05 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.07 -0.01 22 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 -0.03 0.01 23 1 0.12 0.05 0.04 -0.11 -0.05 -0.04 -0.86 -0.36 -0.29 43 44 45 A A A Frequencies -- 1428.1650 1479.6210 1492.1635 Red. masses -- 1.2447 1.0535 1.0649 Frc consts -- 1.4958 1.3588 1.3970 IR Inten -- 19.1763 3.3016 6.1037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.11 -0.03 -0.02 0.00 -0.01 -0.03 0.01 2 1 0.18 -0.02 0.45 0.35 0.28 -0.08 0.33 0.22 0.04 3 1 0.03 0.25 0.32 0.17 -0.22 -0.18 -0.09 -0.17 -0.24 4 1 -0.18 0.15 0.37 -0.12 0.25 0.14 -0.11 0.41 0.00 5 6 0.01 0.01 0.02 0.00 -0.01 0.02 -0.02 -0.02 0.00 6 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 7 1 0.00 -0.03 0.02 0.00 -0.02 0.03 -0.01 0.00 -0.03 8 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 0.00 -0.05 9 1 -0.03 0.02 0.02 0.09 0.09 -0.25 -0.14 -0.15 0.38 10 1 0.02 -0.01 0.01 -0.18 -0.12 -0.18 0.30 0.18 0.29 11 6 0.02 -0.03 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 -0.13 0.06 0.10 -0.02 -0.06 0.12 -0.02 0.02 -0.01 13 1 -0.07 0.06 0.18 0.00 -0.05 -0.06 0.04 0.03 -0.02 14 1 -0.08 0.21 0.06 0.08 0.06 0.08 0.03 -0.02 0.01 15 6 -0.03 -0.06 0.03 0.02 0.01 0.02 -0.01 0.02 0.00 16 1 0.09 0.26 -0.05 -0.15 0.26 -0.06 0.26 -0.10 0.04 17 1 0.22 0.14 -0.17 -0.25 -0.13 -0.34 -0.06 -0.04 0.17 18 1 -0.02 0.22 -0.16 0.07 -0.29 0.05 0.07 -0.04 -0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.02 0.01 0.01 0.00 0.00 0.02 0.01 0.01 46 47 48 A A A Frequencies -- 1496.3767 1502.1199 1506.9745 Red. masses -- 1.0458 1.0437 1.0511 Frc consts -- 1.3797 1.3876 1.4064 IR Inten -- 4.8787 3.8549 3.5265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 2 1 0.13 0.18 -0.24 -0.11 -0.10 0.04 0.12 0.10 -0.02 3 1 0.47 -0.16 0.04 0.00 0.09 0.11 0.02 -0.09 -0.10 4 1 -0.05 -0.19 0.31 0.03 -0.13 0.00 -0.04 0.12 0.04 5 6 -0.01 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.02 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 7 1 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 8 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 9 1 -0.07 -0.06 0.18 0.01 -0.04 0.00 0.10 0.06 -0.25 10 1 0.14 0.09 0.15 -0.01 0.06 0.05 -0.16 -0.12 -0.17 11 6 0.00 -0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.01 -0.02 12 1 -0.05 0.17 -0.19 -0.26 0.33 -0.10 -0.18 0.02 0.24 13 1 0.10 0.17 0.07 0.43 0.40 -0.11 0.22 0.09 -0.20 14 1 -0.04 -0.13 -0.09 0.32 -0.27 0.07 0.36 0.00 0.24 15 6 0.02 -0.02 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.02 16 1 -0.34 -0.03 -0.01 0.16 0.16 -0.02 0.06 -0.26 0.06 17 1 0.15 0.09 -0.06 -0.18 -0.10 -0.12 0.30 0.16 0.31 18 1 -0.13 0.18 0.28 0.11 -0.22 -0.18 -0.09 0.34 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 49 50 51 A A A Frequencies -- 1511.9049 1522.5796 1757.6471 Red. masses -- 1.0672 1.0528 1.0410 Frc consts -- 1.4373 1.4380 1.8948 IR Inten -- 12.2020 8.6445 15.5384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 2 1 -0.13 -0.06 -0.12 0.02 0.08 -0.22 0.00 0.00 0.01 3 1 0.20 0.03 0.13 0.40 -0.08 0.10 0.00 0.00 0.00 4 1 0.04 -0.27 0.09 -0.02 -0.25 0.27 0.00 0.00 0.00 5 6 0.00 0.02 0.00 -0.03 0.02 0.00 -0.01 -0.02 -0.02 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 7 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.45 0.36 0.81 8 6 -0.02 0.02 -0.04 0.01 0.00 0.02 -0.01 0.01 0.00 9 1 -0.05 -0.13 0.22 0.04 0.07 -0.12 0.00 -0.01 0.01 10 1 0.22 0.06 0.15 -0.12 -0.05 -0.10 0.02 -0.01 0.01 11 6 -0.02 0.02 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 12 1 -0.03 -0.29 0.46 0.09 -0.04 -0.08 0.00 0.00 0.00 13 1 -0.03 -0.22 -0.25 -0.10 -0.06 0.07 0.00 0.00 0.00 14 1 0.30 0.22 0.31 -0.14 0.00 -0.09 0.00 0.00 0.00 15 6 0.00 0.00 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 16 1 -0.01 0.09 -0.02 0.50 -0.09 0.05 0.00 -0.02 0.01 17 1 -0.07 -0.04 -0.09 -0.08 -0.06 0.26 0.01 0.00 0.01 18 1 0.03 -0.08 -0.02 0.13 -0.05 -0.41 0.00 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 3057.6538 3064.6989 3068.1864 Red. masses -- 1.0353 1.0357 1.0364 Frc consts -- 5.7027 5.7313 5.7484 IR Inten -- 20.9622 7.5623 19.1635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 -0.03 -0.01 0.18 -0.23 -0.05 -0.31 0.41 0.09 3 1 0.01 0.02 -0.01 0.07 0.17 -0.11 -0.12 -0.31 0.21 4 1 -0.03 -0.01 -0.01 -0.31 -0.08 -0.08 0.54 0.13 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 10 1 0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.02 11 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.45 0.39 0.25 0.00 0.00 0.00 0.02 0.02 0.01 13 1 -0.36 0.30 -0.29 0.00 0.00 0.00 -0.03 0.02 -0.02 14 1 -0.26 -0.25 0.39 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.00 0.00 0.00 -0.02 -0.04 0.02 -0.01 -0.02 0.01 16 1 0.00 0.00 0.01 0.01 -0.12 -0.42 0.01 -0.07 -0.25 17 1 0.01 -0.02 0.00 -0.31 0.44 0.06 -0.17 0.25 0.03 18 1 -0.02 0.00 -0.01 0.48 0.10 0.16 0.27 0.06 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 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 -- 3092.1130 3122.8374 3135.5722 Red. masses -- 1.0612 1.1014 1.1023 Frc consts -- 5.9778 6.3282 6.3853 IR Inten -- 8.3470 6.9104 28.0377 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 0.00 2 1 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.04 -0.06 -0.01 3 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.04 0.01 0.01 0.07 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 -0.07 0.04 0.04 -0.02 -0.04 -0.03 0.00 9 1 0.52 0.41 0.29 -0.26 -0.20 -0.16 0.31 0.24 0.19 10 1 -0.34 -0.31 0.48 -0.25 -0.23 0.37 0.13 0.12 -0.19 11 6 0.01 0.00 0.01 -0.06 -0.03 -0.01 -0.05 0.02 -0.06 12 1 -0.05 -0.04 -0.02 0.40 0.35 0.23 0.25 0.23 0.14 13 1 -0.10 0.08 -0.08 0.18 -0.17 0.15 0.46 -0.39 0.36 14 1 0.02 0.01 -0.02 0.19 0.19 -0.32 -0.16 -0.14 0.22 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 18 1 -0.04 -0.01 -0.01 -0.04 -0.01 -0.01 0.06 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 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 -- 3138.6256 3143.3170 3146.0808 Red. masses -- 1.1025 1.1023 1.1029 Frc consts -- 6.3991 6.4170 6.4320 IR Inten -- 0.0117 21.8261 15.5000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 -0.05 0.02 0.00 -0.02 0.00 0.00 2 1 0.31 -0.43 -0.10 0.25 -0.35 -0.08 0.08 -0.11 -0.03 3 1 0.00 0.05 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 4 1 0.49 0.13 0.13 0.39 0.11 0.11 0.13 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.03 -0.01 9 1 -0.02 -0.02 -0.01 0.08 0.06 0.05 -0.26 -0.20 -0.16 10 1 0.00 0.00 0.00 0.08 0.07 -0.11 -0.22 -0.20 0.33 11 6 0.01 0.01 0.00 -0.01 -0.02 0.02 0.03 0.05 -0.04 12 1 -0.05 -0.04 -0.03 0.04 0.03 0.03 -0.21 -0.18 -0.13 13 1 0.00 0.01 0.00 -0.13 0.11 -0.10 0.15 -0.12 0.11 14 1 -0.03 -0.03 0.05 0.15 0.14 -0.22 -0.29 -0.27 0.44 15 6 0.05 -0.02 0.01 -0.06 0.02 -0.01 -0.03 0.02 0.00 16 1 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.07 17 1 -0.24 0.37 0.05 0.26 -0.39 -0.05 0.15 -0.23 -0.03 18 1 -0.42 -0.10 -0.14 0.45 0.11 0.15 0.19 0.05 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.5510 3167.7155 3814.9768 Red. masses -- 1.1026 1.1019 1.0683 Frc consts -- 6.4690 6.5146 9.1608 IR Inten -- 9.2584 8.0441 54.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.08 0.03 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.21 0.27 0.07 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.28 0.69 -0.50 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.26 0.05 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.22 0.83 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.19 0.27 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.36 0.07 0.11 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.93 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1136.359551582.163861935.72429 X 0.99961 0.00842 0.02679 Y -0.00830 0.99996 -0.00442 Z -0.02683 0.00419 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07622 0.05474 0.04474 Rotational constants (GHZ): 1.58818 1.14068 0.93233 1 imaginary frequencies ignored. Zero-point vibrational energy 494521.5 (Joules/Mol) 118.19346 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.61 153.47 175.36 273.44 296.84 (Kelvin) 312.73 323.99 341.33 387.39 407.64 462.19 484.22 508.32 530.58 576.43 722.21 800.06 931.41 976.48 1101.70 1174.28 1264.61 1361.24 1369.57 1401.85 1416.62 1459.63 1483.55 1492.44 1563.73 1685.99 1694.58 1739.99 1758.98 1809.81 1883.56 1915.92 1972.48 2027.83 2034.91 2042.83 2054.81 2128.84 2146.89 2152.95 2161.21 2168.20 2175.29 2190.65 2528.86 4399.28 4409.41 4414.43 4448.86 4493.06 4511.38 4515.78 4522.53 4526.50 4540.13 4557.63 5488.89 Zero-point correction= 0.188353 (Hartree/Particle) Thermal correction to Energy= 0.200122 Thermal correction to Enthalpy= 0.201066 Thermal correction to Gibbs Free Energy= 0.151163 Sum of electronic and zero-point Energies= -536.942458 Sum of electronic and thermal Energies= -536.930689 Sum of electronic and thermal Enthalpies= -536.929745 Sum of electronic and thermal Free Energies= -536.979649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.579 43.530 105.031 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.633 Vibrational 123.801 37.569 33.113 Vibration 1 0.598 1.969 4.195 Vibration 2 0.606 1.944 3.329 Vibration 3 0.609 1.931 3.070 Vibration 4 0.633 1.854 2.227 Vibration 5 0.641 1.831 2.076 Vibration 6 0.646 1.815 1.981 Vibration 7 0.650 1.803 1.917 Vibration 8 0.656 1.784 1.824 Vibration 9 0.674 1.730 1.601 Vibration 10 0.682 1.705 1.514 Vibration 11 0.707 1.633 1.304 Vibration 12 0.717 1.602 1.228 Vibration 13 0.729 1.568 1.151 Vibration 14 0.741 1.536 1.085 Vibration 15 0.766 1.469 0.960 Vibration 16 0.857 1.246 0.653 Vibration 17 0.912 1.126 0.532 Q Log10(Q) Ln(Q) Total Bot 0.295245D-69 -69.529818 -160.098323 Total V=0 0.127788D+18 17.106490 39.389149 Vib (Bot) 0.308965D-83 -83.510090 -192.289089 Vib (Bot) 1 0.300992D+01 0.478556 1.101915 Vib (Bot) 2 0.192141D+01 0.283621 0.653061 Vib (Bot) 3 0.167594D+01 0.224258 0.516374 Vib (Bot) 4 0.105306D+01 0.022453 0.051701 Vib (Bot) 5 0.964098D+00 -0.015879 -0.036563 Vib (Bot) 6 0.911034D+00 -0.040465 -0.093175 Vib (Bot) 7 0.876480D+00 -0.057258 -0.131841 Vib (Bot) 8 0.827565D+00 -0.082198 -0.189267 Vib (Bot) 9 0.718055D+00 -0.143843 -0.331210 Vib (Bot) 10 0.677402D+00 -0.169153 -0.389490 Vib (Bot) 11 0.584740D+00 -0.233037 -0.536587 Vib (Bot) 12 0.552925D+00 -0.257334 -0.592532 Vib (Bot) 13 0.521096D+00 -0.283082 -0.651821 Vib (Bot) 14 0.494099D+00 -0.306186 -0.705019 Vib (Bot) 15 0.444674D+00 -0.351958 -0.810414 Vib (Bot) 16 0.326849D+00 -0.485653 -1.118257 Vib (Bot) 17 0.280569D+00 -0.551960 -1.270936 Vib (V=0) 0.133727D+04 3.126218 7.198383 Vib (V=0) 1 0.355117D+01 0.550372 1.267278 Vib (V=0) 2 0.248540D+01 0.395397 0.910436 Vib (V=0) 3 0.224893D+01 0.351977 0.810457 Vib (V=0) 4 0.166573D+01 0.221606 0.510266 Vib (V=0) 5 0.158604D+01 0.200314 0.461241 Vib (V=0) 6 0.153922D+01 0.187301 0.431277 Vib (V=0) 7 0.150907D+01 0.178709 0.411492 Vib (V=0) 8 0.146688D+01 0.166396 0.383140 Vib (V=0) 9 0.137499D+01 0.138299 0.318444 Vib (V=0) 10 0.134195D+01 0.127735 0.294121 Vib (V=0) 11 0.126936D+01 0.103586 0.238516 Vib (V=0) 12 0.124547D+01 0.095333 0.219513 Vib (V=0) 13 0.122218D+01 0.087134 0.200635 Vib (V=0) 14 0.120295D+01 0.080246 0.184774 Vib (V=0) 15 0.116913D+01 0.067863 0.156260 Vib (V=0) 16 0.109735D+01 0.040346 0.092901 Vib (V=0) 17 0.107334D+01 0.030737 0.070775 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.667808D+06 5.824652 13.411756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000237 0.000001963 -0.000001296 2 1 -0.000000617 -0.000000998 -0.000000637 3 1 0.000002654 -0.000000305 -0.000000961 4 1 0.000000471 0.000001959 -0.000001661 5 6 -0.000002543 0.000002064 0.000001158 6 6 0.000003720 0.000002264 -0.000000592 7 1 0.000002581 -0.000001149 -0.000000959 8 6 -0.000001125 0.000003195 0.000007758 9 1 -0.000000100 0.000002823 -0.000001421 10 1 0.000001290 0.000000655 0.000000351 11 6 -0.000002336 -0.000000089 -0.000000073 12 1 -0.000004653 -0.000002368 -0.000000167 13 1 -0.000002194 -0.000002530 0.000001888 14 1 0.000000646 -0.000001668 0.000002094 15 6 0.000002304 0.000000576 -0.000001707 16 1 -0.000001674 0.000001009 -0.000000684 17 1 0.000000175 -0.000000625 -0.000001454 18 1 -0.000000734 0.000000405 -0.000002354 19 8 -0.000000062 0.000000095 0.000001348 20 8 -0.000000003 -0.000000856 -0.000004763 21 8 -0.000002039 -0.000005391 0.000000241 22 8 0.000005232 -0.000004066 -0.000001474 23 1 -0.000000755 0.000003037 0.000005364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007758 RMS 0.000002304 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007687 RMS 0.000002020 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 --- -0.10669 0.00175 0.00201 0.00344 0.00389 Eigenvalues --- 0.00500 0.00657 0.00959 0.01782 0.02929 Eigenvalues --- 0.03309 0.03444 0.03838 0.04106 0.04420 Eigenvalues --- 0.04461 0.04532 0.04569 0.04608 0.04669 Eigenvalues --- 0.06409 0.06743 0.07033 0.07849 0.09556 Eigenvalues --- 0.11041 0.12118 0.12259 0.12655 0.12877 Eigenvalues --- 0.14054 0.14213 0.14729 0.14992 0.15244 Eigenvalues --- 0.15990 0.16943 0.18383 0.19079 0.20645 Eigenvalues --- 0.22768 0.24278 0.26465 0.27086 0.28143 Eigenvalues --- 0.29191 0.29505 0.31069 0.33349 0.33969 Eigenvalues --- 0.34222 0.34230 0.34311 0.34488 0.34578 Eigenvalues --- 0.34689 0.34832 0.34938 0.35088 0.35223 Eigenvalues --- 0.35359 0.46091 0.52192 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 A39 1 -0.75918 0.55343 0.19308 -0.09088 0.07359 A19 R10 D35 D36 D44 1 0.07250 -0.07070 -0.06539 -0.05649 -0.05601 Angle between quadratic step and forces= 60.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038005 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R2 2.05298 0.00000 0.00000 0.00000 0.00000 2.05299 R3 2.05891 0.00000 0.00000 0.00000 0.00000 2.05891 R4 2.86946 0.00000 0.00000 -0.00001 -0.00001 2.86946 R5 2.94194 0.00000 0.00000 -0.00001 -0.00001 2.94193 R6 2.87838 0.00000 0.00000 0.00000 0.00000 2.87838 R7 2.71027 0.00000 0.00000 0.00000 0.00000 2.71027 R8 2.48287 0.00000 0.00000 0.00001 0.00001 2.48288 R9 2.84402 0.00000 0.00000 0.00001 0.00001 2.84403 R10 2.61123 0.00000 0.00000 0.00000 0.00000 2.61122 R11 2.39106 0.00000 0.00000 0.00003 0.00003 2.39109 R12 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R13 2.05737 0.00000 0.00000 0.00000 0.00000 2.05738 R14 2.89227 0.00000 0.00000 -0.00001 -0.00001 2.89226 R15 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 R16 2.05817 0.00000 0.00000 0.00000 0.00000 2.05816 R17 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R18 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R19 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 R20 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R21 2.63494 0.00000 0.00000 0.00001 0.00001 2.63494 R22 2.68797 0.00000 0.00000 0.00001 0.00001 2.68797 R23 1.82152 0.00000 0.00000 -0.00002 -0.00002 1.82150 A1 1.89889 0.00000 0.00000 -0.00001 -0.00001 1.89888 A2 1.89186 0.00000 0.00000 0.00001 0.00001 1.89187 A3 1.92152 0.00000 0.00000 -0.00001 -0.00001 1.92151 A4 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A5 1.94096 0.00000 0.00000 -0.00003 -0.00003 1.94093 A6 1.90768 0.00000 0.00000 0.00003 0.00003 1.90772 A7 2.00760 0.00000 0.00000 -0.00002 -0.00002 2.00758 A8 1.94872 0.00000 0.00000 0.00001 0.00001 1.94873 A9 1.85674 0.00000 0.00000 0.00003 0.00003 1.85677 A10 1.94446 0.00000 0.00000 0.00000 0.00000 1.94445 A11 1.76703 0.00000 0.00000 -0.00001 -0.00001 1.76702 A12 1.92785 0.00000 0.00000 -0.00001 -0.00001 1.92784 A13 1.53525 0.00000 0.00000 -0.00001 -0.00001 1.53524 A14 2.13047 0.00000 0.00000 -0.00001 -0.00001 2.13046 A15 1.86655 0.00000 0.00000 -0.00002 -0.00002 1.86653 A16 1.95965 0.00000 0.00000 0.00007 0.00007 1.95972 A17 1.88768 0.00000 0.00000 -0.00002 -0.00002 1.88767 A18 2.01845 0.00000 0.00000 -0.00001 -0.00001 2.01844 A19 2.33161 0.00000 0.00000 -0.00002 -0.00002 2.33160 A20 1.88982 0.00000 0.00000 0.00003 0.00003 1.88985 A21 1.89127 0.00000 0.00000 -0.00002 -0.00002 1.89125 A22 1.97278 0.00001 0.00000 0.00004 0.00004 1.97282 A23 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A24 1.91066 -0.00001 0.00000 -0.00001 -0.00001 1.91065 A25 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 A26 1.94799 0.00000 0.00000 0.00000 0.00000 1.94799 A27 1.92317 0.00000 0.00000 -0.00001 -0.00001 1.92316 A28 1.93311 0.00000 0.00000 0.00000 0.00000 1.93311 A29 1.88203 0.00000 0.00000 0.00001 0.00001 1.88204 A30 1.88660 0.00000 0.00000 0.00000 0.00000 1.88660 A31 1.88904 0.00000 0.00000 0.00000 0.00000 1.88903 A32 1.93953 0.00000 0.00000 0.00001 0.00001 1.93954 A33 1.94240 0.00000 0.00000 -0.00001 -0.00001 1.94239 A34 1.89319 0.00000 0.00000 -0.00001 -0.00001 1.89319 A35 1.90460 0.00000 0.00000 0.00000 0.00000 1.90459 A36 1.89160 0.00000 0.00000 -0.00001 -0.00001 1.89159 A37 1.89119 0.00000 0.00000 0.00001 0.00001 1.89120 A38 1.82892 0.00000 0.00000 -0.00001 -0.00001 1.82891 A39 1.63138 0.00000 0.00000 -0.00001 -0.00001 1.63136 A40 1.92595 0.00001 0.00000 -0.00001 -0.00001 1.92594 A41 1.75604 0.00000 0.00000 -0.00005 -0.00005 1.75599 D1 -1.13937 0.00000 0.00000 0.00053 0.00053 -1.13884 D2 1.09863 0.00000 0.00000 0.00052 0.00052 1.09915 D3 -3.08010 0.00000 0.00000 0.00053 0.00053 -3.07956 D4 0.96664 0.00000 0.00000 0.00049 0.00049 0.96713 D5 -3.07855 0.00000 0.00000 0.00048 0.00048 -3.07807 D6 -0.97409 0.00000 0.00000 0.00049 0.00049 -0.97360 D7 3.06760 0.00000 0.00000 0.00050 0.00050 3.06810 D8 -0.97758 0.00000 0.00000 0.00049 0.00049 -0.97709 D9 1.12687 0.00000 0.00000 0.00051 0.00051 1.12738 D10 -2.54452 0.00000 0.00000 -0.00009 -0.00009 -2.54461 D11 1.72848 0.00000 0.00000 -0.00016 -0.00016 1.72831 D12 -0.65314 0.00000 0.00000 -0.00011 -0.00011 -0.65325 D13 1.49853 0.00000 0.00000 -0.00009 -0.00009 1.49845 D14 -0.51165 0.00000 0.00000 -0.00016 -0.00016 -0.51181 D15 -2.89327 0.00000 0.00000 -0.00011 -0.00011 -2.89338 D16 -0.55105 0.00000 0.00000 -0.00007 -0.00007 -0.55112 D17 -2.56124 0.00000 0.00000 -0.00015 -0.00015 -2.56139 D18 1.34033 0.00000 0.00000 -0.00009 -0.00009 1.34024 D19 3.06755 0.00000 0.00000 0.00023 0.00023 3.06778 D20 -1.08912 0.00000 0.00000 0.00023 0.00023 -1.08888 D21 0.98983 0.00000 0.00000 0.00024 0.00024 0.99006 D22 -0.94440 0.00000 0.00000 0.00021 0.00021 -0.94418 D23 1.18213 0.00000 0.00000 0.00021 0.00021 1.18234 D24 -3.02212 0.00000 0.00000 0.00022 0.00022 -3.02190 D25 1.00518 0.00000 0.00000 0.00019 0.00019 1.00537 D26 3.13170 0.00000 0.00000 0.00019 0.00019 3.13190 D27 -1.07254 0.00000 0.00000 0.00020 0.00020 -1.07234 D28 2.88854 0.00000 0.00000 0.00005 0.00005 2.88860 D29 0.78486 0.00000 0.00000 0.00007 0.00007 0.78492 D30 -1.27679 0.00000 0.00000 0.00008 0.00008 -1.27671 D31 0.22553 0.00000 0.00000 0.00008 0.00008 0.22562 D32 2.39015 0.00000 0.00000 0.00008 0.00008 2.39024 D33 -1.64500 0.00000 0.00000 0.00011 0.00011 -1.64489 D34 2.91361 0.00000 0.00000 -0.00043 -0.00043 2.91317 D35 0.89621 0.00000 0.00000 -0.00040 -0.00040 0.89581 D36 -1.24969 0.00000 0.00000 -0.00041 -0.00041 -1.25010 D37 1.12985 0.00000 0.00000 -0.00047 -0.00047 1.12938 D38 -0.88756 0.00000 0.00000 -0.00043 -0.00043 -0.88799 D39 -3.03345 0.00000 0.00000 -0.00045 -0.00045 -3.03390 D40 -1.04781 0.00000 0.00000 -0.00050 -0.00050 -1.04830 D41 -3.06521 0.00000 0.00000 -0.00046 -0.00046 -3.06567 D42 1.07208 0.00000 0.00000 -0.00047 -0.00047 1.07161 D43 -2.96994 0.00000 0.00000 -0.00019 -0.00019 -2.97013 D44 -1.33829 0.00000 0.00000 -0.00021 -0.00021 -1.33849 D45 0.87610 0.00000 0.00000 -0.00014 -0.00014 0.87596 D46 0.22976 0.00000 0.00000 -0.00005 -0.00005 0.22971 D47 1.09228 0.00000 0.00000 0.00029 0.00029 1.09257 D48 -3.10039 0.00000 0.00000 0.00029 0.00029 -3.10010 D49 -1.01071 0.00000 0.00000 0.00029 0.00029 -1.01043 D50 -3.08282 0.00000 0.00000 0.00033 0.00033 -3.08248 D51 -0.99230 0.00000 0.00000 0.00034 0.00034 -0.99196 D52 1.09737 0.00000 0.00000 0.00033 0.00033 1.09771 D53 -1.03179 0.00000 0.00000 0.00029 0.00029 -1.03150 D54 1.05873 0.00000 0.00000 0.00030 0.00030 1.05902 D55 -3.13478 0.00000 0.00000 0.00029 0.00029 -3.13449 D56 -0.60133 0.00000 0.00000 -0.00002 -0.00002 -0.60134 D57 1.84402 0.00001 0.00000 0.00137 0.00137 1.84539 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.508080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE235\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,1.0605089721,0.620956381,1.7486934503\H,0.41609573 92,1.4720839871,1.9646712076\H,0.7358434152,-0.2249497714,2.3480949862 \H,2.0806610986,0.8824992172,2.0278988779\C,1.0138828347,0.294132333,0 .2665603154\C,-0.3670708888,-0.1994946021,-0.2558886954\H,0.2805602659 ,-0.9788820799,-1.0921907257\C,-1.3294853734,0.7184610166,-0.960244813 3\H,-2.1011933755,0.1098089642,-1.4286840245\H,-0.7956011899,1.2247623 035,-1.7626958921\C,-1.9820507342,1.736196238,-0.0216990244\H,-1.24360 19544,2.4043077257,0.4220846511\H,-2.6982415869,2.3472646516,-0.569312 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6,0.00000476,0.00000204,0.00000539,-0.00000024,-0.00000523,0.00000407, 0.00000147,0.00000076,-0.00000304,-0.00000536\\\@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 5 days 19 hours 8 minutes 13.3 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 09:24:57 2017.