Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343992/Gau-24591.inp" -scrdir="/scratch/7343992/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 24596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts104.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.46289 -1.27123 1.78455 1 1.47194 -0.86137 1.8881 1 -0.17705 -0.83709 2.56104 1 0.51119 -2.35274 1.95128 6 -0.12964 -0.98859 0.41296 1 -1.12006 -1.44234 0.31113 6 -0.26435 0.50749 -0.01248 1 -0.11852 0.06269 -1.29897 6 0.80616 1.51963 0.36199 1 0.90435 1.53861 1.45833 1 0.43708 2.51144 0.07308 6 2.18101 1.27576 -0.28101 1 2.11647 1.30021 -1.37361 1 2.87653 2.0596 0.03895 1 2.6007 0.30622 -0.00076 8 0.74486 -1.5242 -0.58835 8 0.22529 -1.01257 -1.81689 1 -2.9709 0.76864 -0.86654 8 -1.48206 1.11935 0.24024 8 -2.59661 0.25338 -0.12726 Add virtual bond connecting atoms C7 and H8 Dist= 2.59D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5206 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5612 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4333 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.369 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5201 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.386 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.242 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1009 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.097 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5372 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0948 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.093 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4286 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9758 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4585 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8519 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3501 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.0331 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0019 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7512 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7553 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.075 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.228 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.8413 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.0935 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.4089 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.7311 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.3035 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.6752 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.6894 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.8896 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 114.102 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.2526 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.6387 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.6398 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.4682 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.9086 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.064 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.8474 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.5226 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.173 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.3952 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 112.1408 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.2327 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.3581 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.4184 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1842 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.9875 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.3051 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 99.8177 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.5189 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.9393 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 57.002 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.4381 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.1037 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.0451 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.1073 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.3509 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.4096 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.8868 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 37.555 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -93.9286 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -83.5696 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 163.0985 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 31.6149 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 31.6384 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -81.6935 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 146.8229 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -170.435 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 68.0267 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -45.4952 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -11.9957 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 109.6724 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -129.6525 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -58.5167 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -172.8659 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 64.9666 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -157.5812 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 88.0697 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -34.0979 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 77.2813 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -37.0678 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -159.2353 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -44.1201 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 54.2662 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 178.0351 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.9507 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.8638 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.3411 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.3356 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -177.298 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -57.8208 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 62.5025 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.187 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.2902 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.6135 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.6467 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -113.7702 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462891 -1.271227 1.784551 2 1 0 1.471942 -0.861365 1.888100 3 1 0 -0.177054 -0.837089 2.561035 4 1 0 0.511193 -2.352742 1.951283 5 6 0 -0.129640 -0.988594 0.412956 6 1 0 -1.120060 -1.442341 0.311125 7 6 0 -0.264351 0.507494 -0.012476 8 1 0 -0.118522 0.062692 -1.298965 9 6 0 0.806162 1.519634 0.361991 10 1 0 0.904354 1.538608 1.458326 11 1 0 0.437078 2.511439 0.073075 12 6 0 2.181006 1.275758 -0.281010 13 1 0 2.116471 1.300214 -1.373610 14 1 0 2.876530 2.059598 0.038952 15 1 0 2.600698 0.306217 -0.000757 16 8 0 0.744861 -1.524195 -0.588352 17 8 0 0.225287 -1.012571 -1.816887 18 1 0 -2.970903 0.768642 -0.866539 19 8 0 -1.482055 1.119349 0.240242 20 8 0 -2.596608 0.253384 -0.127264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094026 0.000000 3 H 1.095871 1.781185 0.000000 4 H 1.095357 1.775172 1.772762 0.000000 5 C 1.520608 2.181124 2.153937 2.153606 0.000000 6 H 2.169331 3.089152 2.513501 2.485947 1.094161 7 C 2.630976 2.915592 2.904907 3.555104 1.561223 8 H 3.409612 3.679788 3.963916 4.098167 2.008980 9 C 3.151256 2.905414 3.369963 4.196207 2.677598 10 H 2.862950 2.503344 2.833610 3.942104 2.923815 11 H 4.151913 3.967501 4.216603 5.214731 3.561870 12 C 3.702107 3.126516 4.254620 4.575743 3.308771 13 H 4.395522 3.965677 5.030880 5.193835 3.670896 14 H 4.468463 3.731520 4.906738 5.359158 4.297489 15 H 3.200918 2.491008 3.947890 3.904684 3.049990 16 O 2.402950 2.664734 3.352712 2.681574 1.433261 17 O 3.618524 3.912025 4.399872 4.009602 2.258041 18 H 4.793776 5.475749 4.704490 5.459684 3.577396 19 O 3.447109 3.919791 3.304052 4.353862 2.510434 20 O 3.916632 4.675196 3.777608 4.557486 2.814299 6 7 8 9 10 6 H 0.000000 7 C 2.153790 0.000000 8 H 2.420866 1.369003 0.000000 9 C 3.533584 1.520083 2.395098 0.000000 10 H 3.781584 2.142971 3.290480 1.100887 0.000000 11 H 4.256022 2.124881 2.861389 1.096983 1.756037 12 C 4.316911 2.577229 2.792058 1.537245 2.173527 13 H 4.564545 2.854716 2.555822 2.185719 3.089647 14 H 5.320751 3.503827 3.840311 2.163871 2.485062 15 H 4.122956 2.872134 3.023046 2.196435 2.554465 16 O 2.072122 2.340492 1.941291 3.189327 3.687152 17 O 2.554035 2.409614 1.242030 3.390721 4.206741 18 H 3.114636 2.850096 2.970090 4.042214 4.584262 19 O 2.588111 1.386014 2.311905 2.326153 2.711910 20 O 2.290821 2.348866 2.747755 3.663551 4.052485 11 12 13 14 15 11 H 0.000000 12 C 2.166465 0.000000 13 H 2.525930 1.094777 0.000000 14 H 2.481179 1.095689 1.774735 0.000000 15 H 3.090260 1.093020 1.762734 1.775389 0.000000 16 O 4.101044 3.161757 3.236546 4.216764 2.672042 17 O 4.004430 3.379379 3.020272 4.462225 3.268043 18 H 3.941389 5.209815 5.140142 6.056315 5.657398 19 O 2.376748 3.703267 3.947989 4.463390 4.169908 20 O 3.787110 4.888198 4.986216 5.765872 5.199114 16 17 18 19 20 16 O 0.000000 17 O 1.428641 0.000000 18 H 4.375088 3.780412 0.000000 19 O 3.554441 3.419339 1.888022 0.000000 20 O 3.812847 3.524281 0.975764 1.458487 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462891 -1.271227 1.784551 2 1 0 1.471942 -0.861365 1.888100 3 1 0 -0.177054 -0.837089 2.561035 4 1 0 0.511193 -2.352742 1.951283 5 6 0 -0.129640 -0.988594 0.412956 6 1 0 -1.120060 -1.442341 0.311125 7 6 0 -0.264351 0.507494 -0.012476 8 1 0 -0.118522 0.062692 -1.298965 9 6 0 0.806161 1.519634 0.361991 10 1 0 0.904353 1.538608 1.458326 11 1 0 0.437077 2.511439 0.073075 12 6 0 2.181005 1.275759 -0.281010 13 1 0 2.116470 1.300215 -1.373610 14 1 0 2.876529 2.059599 0.038952 15 1 0 2.600698 0.306218 -0.000757 16 8 0 0.744861 -1.524195 -0.588352 17 8 0 0.225287 -1.012571 -1.816887 18 1 0 -2.970903 0.768641 -0.866539 19 8 0 -1.482055 1.119349 0.240242 20 8 0 -2.596608 0.253383 -0.127264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6732796 1.3407199 1.1589161 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.8320626834 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.8194035607 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810027992 A.U. after 19 cycles NFock= 19 Conv=0.91D-08 -V/T= 2.0064 = 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 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78091776D+02 **** Warning!!: The largest beta MO coefficient is 0.72435580D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-01 1.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-02 2.12D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.62D-04 3.86D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-05 3.59D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-07 4.26D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-09 4.72D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-11 4.28D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-13 4.03D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.93D-14 1.31D-08. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.73D-14 7.75D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-14 7.41D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-14 6.29D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 7.05D-09. 8 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 6.14D-09. 8 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 5.06D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-14 5.67D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 5.77D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 6.83D-15 4.36D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 7.73D-15 3.64D-09. 6 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 5.93D-09. 6 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 9.52D-15 5.03D-09. 6 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 5.34D-09. 6 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 8.23D-15 4.17D-09. 6 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 6.45D-09. 6 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-14 5.30D-09. 6 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-14 5.52D-09. 6 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 6.81D-15 3.44D-09. 6 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.14D-09. 6 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-14 5.92D-09. 6 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.82D-09. 6 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 5.42D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 3.72D-15 2.89D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 4.18D-15 4.05D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 5.70D-15 3.84D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 7.97D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 6.52D-15 4.09D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 3.37D-15 3.41D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-14 5.65D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-15 3.03D-09. 2 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-15 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 653 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36178 -19.33910 -19.31056 -19.29916 -10.37966 Alpha occ. eigenvalues -- -10.35908 -10.31088 -10.29491 -10.28514 -1.26145 Alpha occ. eigenvalues -- -1.22159 -1.06232 -0.98004 -0.89841 -0.85305 Alpha occ. eigenvalues -- -0.79143 -0.74299 -0.67376 -0.63945 -0.63295 Alpha occ. eigenvalues -- -0.59823 -0.57388 -0.55660 -0.54454 -0.52322 Alpha occ. eigenvalues -- -0.50404 -0.48786 -0.48256 -0.47037 -0.46661 Alpha occ. eigenvalues -- -0.45926 -0.43951 -0.43097 -0.41374 -0.40717 Alpha occ. eigenvalues -- -0.33486 -0.30615 Alpha virt. eigenvalues -- 0.02572 0.03173 0.03615 0.04284 0.05018 Alpha virt. eigenvalues -- 0.05298 0.05945 0.06285 0.06699 0.07100 Alpha virt. eigenvalues -- 0.08004 0.08224 0.09576 0.10644 0.10863 Alpha virt. eigenvalues -- 0.11472 0.11866 0.12145 0.12618 0.12897 Alpha virt. eigenvalues -- 0.13210 0.13510 0.14051 0.14413 0.15061 Alpha virt. eigenvalues -- 0.15727 0.16071 0.16834 0.17325 0.17704 Alpha virt. eigenvalues -- 0.18342 0.18611 0.18976 0.19873 0.20252 Alpha virt. eigenvalues -- 0.20811 0.20884 0.22053 0.22494 0.23544 Alpha virt. eigenvalues -- 0.23858 0.24154 0.24419 0.24981 0.25122 Alpha virt. eigenvalues -- 0.26055 0.26891 0.26990 0.27735 0.28139 Alpha virt. eigenvalues -- 0.28419 0.29050 0.29766 0.30029 0.30290 Alpha virt. eigenvalues -- 0.31389 0.31604 0.32350 0.32800 0.33188 Alpha virt. eigenvalues -- 0.33728 0.33915 0.34856 0.35198 0.35519 Alpha virt. eigenvalues -- 0.35909 0.36672 0.36938 0.37157 0.37566 Alpha virt. eigenvalues -- 0.38116 0.38474 0.39329 0.39723 0.39972 Alpha virt. eigenvalues -- 0.40309 0.40742 0.41021 0.41831 0.42319 Alpha virt. eigenvalues -- 0.42623 0.43052 0.43674 0.44629 0.45127 Alpha virt. eigenvalues -- 0.45687 0.46175 0.46378 0.46995 0.48217 Alpha virt. eigenvalues -- 0.48326 0.48608 0.49392 0.49945 0.50217 Alpha virt. eigenvalues -- 0.50697 0.51215 0.51516 0.52450 0.52667 Alpha virt. eigenvalues -- 0.53776 0.54231 0.55211 0.55243 0.56048 Alpha virt. eigenvalues -- 0.56446 0.57152 0.57534 0.58111 0.58674 Alpha virt. eigenvalues -- 0.59018 0.60009 0.60498 0.61071 0.62394 Alpha virt. eigenvalues -- 0.62718 0.63177 0.63742 0.64944 0.65215 Alpha virt. eigenvalues -- 0.66092 0.66363 0.67632 0.68396 0.68945 Alpha virt. eigenvalues -- 0.69486 0.70077 0.71877 0.72233 0.73366 Alpha virt. eigenvalues -- 0.73852 0.74746 0.75363 0.76013 0.76639 Alpha virt. eigenvalues -- 0.77486 0.78758 0.78932 0.79464 0.80441 Alpha virt. eigenvalues -- 0.81264 0.81548 0.82174 0.82948 0.83274 Alpha virt. eigenvalues -- 0.84126 0.84657 0.85239 0.85863 0.86051 Alpha virt. eigenvalues -- 0.86690 0.86821 0.87909 0.88032 0.88507 Alpha virt. eigenvalues -- 0.89323 0.90181 0.90756 0.91803 0.92236 Alpha virt. eigenvalues -- 0.92997 0.93151 0.94327 0.94459 0.95766 Alpha virt. eigenvalues -- 0.95971 0.97267 0.98267 0.98501 0.98679 Alpha virt. eigenvalues -- 0.99707 1.00136 1.00563 1.01087 1.02395 Alpha virt. eigenvalues -- 1.02865 1.03226 1.03959 1.04484 1.04966 Alpha virt. eigenvalues -- 1.05440 1.06694 1.07128 1.07500 1.08347 Alpha virt. eigenvalues -- 1.09273 1.10153 1.10622 1.11691 1.12160 Alpha virt. eigenvalues -- 1.12522 1.13278 1.13841 1.14578 1.15890 Alpha virt. eigenvalues -- 1.16325 1.16338 1.17959 1.18165 1.18751 Alpha virt. eigenvalues -- 1.19428 1.20724 1.21102 1.21477 1.22490 Alpha virt. eigenvalues -- 1.23090 1.24498 1.24539 1.24907 1.25858 Alpha virt. eigenvalues -- 1.26853 1.27557 1.28472 1.29974 1.30577 Alpha virt. eigenvalues -- 1.30957 1.33122 1.33206 1.34324 1.34567 Alpha virt. eigenvalues -- 1.34811 1.36305 1.37273 1.37880 1.38727 Alpha virt. eigenvalues -- 1.40031 1.40444 1.40596 1.42486 1.42661 Alpha virt. eigenvalues -- 1.43739 1.45504 1.45795 1.46576 1.47638 Alpha virt. eigenvalues -- 1.47825 1.48963 1.50005 1.50330 1.50747 Alpha virt. eigenvalues -- 1.51561 1.52986 1.53739 1.54614 1.55303 Alpha virt. eigenvalues -- 1.55816 1.56118 1.56823 1.57647 1.58180 Alpha virt. eigenvalues -- 1.58330 1.59447 1.60314 1.60682 1.61001 Alpha virt. eigenvalues -- 1.61953 1.62543 1.63407 1.64216 1.64748 Alpha virt. eigenvalues -- 1.66476 1.66667 1.67013 1.67615 1.68218 Alpha virt. eigenvalues -- 1.69149 1.69485 1.70860 1.71114 1.72771 Alpha virt. eigenvalues -- 1.73185 1.73875 1.75354 1.75754 1.76431 Alpha virt. eigenvalues -- 1.77000 1.77892 1.79894 1.79952 1.81047 Alpha virt. eigenvalues -- 1.82288 1.83073 1.84064 1.84457 1.85360 Alpha virt. eigenvalues -- 1.86312 1.87191 1.88599 1.89356 1.90822 Alpha virt. eigenvalues -- 1.91305 1.91661 1.93478 1.94160 1.95421 Alpha virt. eigenvalues -- 1.96981 1.97194 1.98232 1.98423 2.00329 Alpha virt. eigenvalues -- 2.01201 2.02837 2.03514 2.04974 2.05766 Alpha virt. eigenvalues -- 2.07107 2.07800 2.08523 2.10608 2.11896 Alpha virt. eigenvalues -- 2.12837 2.13801 2.15411 2.15609 2.16613 Alpha virt. eigenvalues -- 2.17222 2.18183 2.18897 2.20346 2.21039 Alpha virt. eigenvalues -- 2.22468 2.23439 2.25305 2.26093 2.27089 Alpha virt. eigenvalues -- 2.28068 2.28211 2.29414 2.30009 2.31194 Alpha virt. eigenvalues -- 2.33450 2.34174 2.35427 2.36406 2.36427 Alpha virt. eigenvalues -- 2.38837 2.40282 2.41954 2.43069 2.44126 Alpha virt. eigenvalues -- 2.45857 2.46533 2.48989 2.49191 2.50224 Alpha virt. eigenvalues -- 2.52356 2.53211 2.55602 2.57459 2.59126 Alpha virt. eigenvalues -- 2.60302 2.62202 2.63896 2.65361 2.67013 Alpha virt. eigenvalues -- 2.67519 2.70556 2.73320 2.73920 2.74817 Alpha virt. eigenvalues -- 2.75686 2.78631 2.80143 2.80991 2.83192 Alpha virt. eigenvalues -- 2.84601 2.88447 2.88986 2.90718 2.92323 Alpha virt. eigenvalues -- 2.92939 2.95503 2.97014 2.99327 2.99826 Alpha virt. eigenvalues -- 3.03964 3.05780 3.08821 3.11417 3.12504 Alpha virt. eigenvalues -- 3.13967 3.15446 3.17215 3.19263 3.20508 Alpha virt. eigenvalues -- 3.22197 3.25476 3.26208 3.27028 3.30069 Alpha virt. eigenvalues -- 3.30640 3.31598 3.32209 3.33081 3.36278 Alpha virt. eigenvalues -- 3.37355 3.39418 3.40922 3.42344 3.42966 Alpha virt. eigenvalues -- 3.44450 3.45184 3.46079 3.47144 3.47769 Alpha virt. eigenvalues -- 3.50098 3.50979 3.51853 3.52577 3.55433 Alpha virt. eigenvalues -- 3.56053 3.57518 3.57852 3.59544 3.61322 Alpha virt. eigenvalues -- 3.62768 3.63724 3.66008 3.66419 3.67174 Alpha virt. eigenvalues -- 3.68628 3.69072 3.69692 3.71026 3.73291 Alpha virt. eigenvalues -- 3.75122 3.76401 3.77271 3.78526 3.78924 Alpha virt. eigenvalues -- 3.80511 3.81969 3.83516 3.84097 3.86183 Alpha virt. eigenvalues -- 3.86488 3.87746 3.88965 3.90889 3.91795 Alpha virt. eigenvalues -- 3.93313 3.95382 3.95610 3.98120 3.99595 Alpha virt. eigenvalues -- 3.99874 4.01647 4.03102 4.04757 4.05701 Alpha virt. eigenvalues -- 4.06043 4.08239 4.09373 4.09781 4.10783 Alpha virt. eigenvalues -- 4.11742 4.14098 4.15550 4.17083 4.18634 Alpha virt. eigenvalues -- 4.20243 4.22105 4.23420 4.24224 4.26537 Alpha virt. eigenvalues -- 4.27573 4.28980 4.29761 4.30934 4.32313 Alpha virt. eigenvalues -- 4.33259 4.34587 4.38406 4.39789 4.41436 Alpha virt. eigenvalues -- 4.42525 4.44327 4.44704 4.45729 4.47946 Alpha virt. eigenvalues -- 4.48912 4.51252 4.53005 4.55334 4.56872 Alpha virt. eigenvalues -- 4.58347 4.58648 4.60118 4.62348 4.62963 Alpha virt. eigenvalues -- 4.64139 4.64795 4.65530 4.67881 4.69105 Alpha virt. eigenvalues -- 4.70777 4.71017 4.73621 4.76004 4.76726 Alpha virt. eigenvalues -- 4.79930 4.80525 4.83329 4.84910 4.86970 Alpha virt. eigenvalues -- 4.88644 4.90178 4.90403 4.92756 4.93223 Alpha virt. eigenvalues -- 4.95329 4.96271 4.98273 5.00156 5.02323 Alpha virt. eigenvalues -- 5.02991 5.03568 5.04108 5.08426 5.09099 Alpha virt. eigenvalues -- 5.09977 5.12740 5.14003 5.15702 5.16659 Alpha virt. eigenvalues -- 5.18268 5.20210 5.22592 5.23509 5.24317 Alpha virt. eigenvalues -- 5.27280 5.28559 5.30095 5.31861 5.34992 Alpha virt. eigenvalues -- 5.36807 5.39307 5.40700 5.42105 5.42858 Alpha virt. eigenvalues -- 5.47354 5.47999 5.51633 5.52364 5.56319 Alpha virt. eigenvalues -- 5.58650 5.61733 5.63284 5.66554 5.70066 Alpha virt. eigenvalues -- 5.74107 5.76070 5.83377 5.84889 5.89568 Alpha virt. eigenvalues -- 5.91096 5.92967 5.94193 5.96671 5.97494 Alpha virt. eigenvalues -- 6.01985 6.02849 6.03946 6.11387 6.12365 Alpha virt. eigenvalues -- 6.20590 6.22814 6.26724 6.29878 6.31350 Alpha virt. eigenvalues -- 6.35696 6.41011 6.45222 6.49791 6.51184 Alpha virt. eigenvalues -- 6.53034 6.54611 6.57707 6.58114 6.60605 Alpha virt. eigenvalues -- 6.61677 6.65722 6.67738 6.69308 6.70073 Alpha virt. eigenvalues -- 6.72085 6.73242 6.77809 6.80182 6.80704 Alpha virt. eigenvalues -- 6.84156 6.85898 6.90238 6.91584 6.93318 Alpha virt. eigenvalues -- 6.94862 6.97233 7.00957 7.02270 7.05150 Alpha virt. eigenvalues -- 7.06165 7.08390 7.11705 7.16299 7.18249 Alpha virt. eigenvalues -- 7.18824 7.27370 7.29770 7.34950 7.42668 Alpha virt. eigenvalues -- 7.45521 7.51164 7.58902 7.64142 7.68788 Alpha virt. eigenvalues -- 7.80593 7.89081 7.95954 8.13901 8.32057 Alpha virt. eigenvalues -- 8.39545 14.02009 14.78422 15.05158 15.49196 Alpha virt. eigenvalues -- 16.84360 17.41295 17.97048 18.48990 18.76316 Beta occ. eigenvalues -- -19.35836 -19.33905 -19.30969 -19.28898 -10.37275 Beta occ. eigenvalues -- -10.35877 -10.31109 -10.29474 -10.28501 -1.25605 Beta occ. eigenvalues -- -1.21092 -1.05708 -0.96270 -0.89240 -0.84843 Beta occ. eigenvalues -- -0.78205 -0.74004 -0.66744 -0.62822 -0.62494 Beta occ. eigenvalues -- -0.58459 -0.56751 -0.55211 -0.53595 -0.52050 Beta occ. eigenvalues -- -0.49184 -0.48516 -0.47474 -0.46501 -0.46137 Beta occ. eigenvalues -- -0.45414 -0.43567 -0.41691 -0.39983 -0.39261 Beta occ. eigenvalues -- -0.32013 Beta virt. eigenvalues -- -0.04925 0.02692 0.03290 0.03671 0.04405 Beta virt. eigenvalues -- 0.05163 0.05346 0.06004 0.06460 0.06892 Beta virt. eigenvalues -- 0.07177 0.08119 0.08306 0.09687 0.10800 Beta virt. eigenvalues -- 0.11067 0.11553 0.11941 0.12204 0.12726 Beta virt. eigenvalues -- 0.13229 0.13306 0.13606 0.14146 0.14497 Beta virt. eigenvalues -- 0.15145 0.15831 0.16174 0.16940 0.17423 Beta virt. eigenvalues -- 0.17765 0.18530 0.18727 0.19223 0.20221 Beta virt. eigenvalues -- 0.20353 0.20977 0.21098 0.22164 0.22755 Beta virt. eigenvalues -- 0.23757 0.24018 0.24251 0.24633 0.25122 Beta virt. eigenvalues -- 0.25495 0.26464 0.27046 0.27306 0.28015 Beta virt. eigenvalues -- 0.28274 0.28557 0.29182 0.29953 0.30142 Beta virt. eigenvalues -- 0.30476 0.31698 0.31916 0.32481 0.32867 Beta virt. eigenvalues -- 0.33518 0.33864 0.34205 0.34992 0.35282 Beta virt. eigenvalues -- 0.35708 0.36138 0.36787 0.36988 0.37214 Beta virt. eigenvalues -- 0.37625 0.38257 0.38531 0.39513 0.39896 Beta virt. eigenvalues -- 0.40125 0.40415 0.41065 0.41272 0.41918 Beta virt. eigenvalues -- 0.42435 0.42783 0.43160 0.43807 0.44785 Beta virt. eigenvalues -- 0.45294 0.45766 0.46281 0.46517 0.47089 Beta virt. eigenvalues -- 0.48278 0.48452 0.48692 0.49522 0.50067 Beta virt. eigenvalues -- 0.50310 0.50864 0.51434 0.51621 0.52531 Beta virt. eigenvalues -- 0.52773 0.53969 0.54465 0.55280 0.55396 Beta virt. eigenvalues -- 0.56126 0.56553 0.57285 0.57714 0.58186 Beta virt. eigenvalues -- 0.58767 0.59094 0.60116 0.60611 0.61145 Beta virt. eigenvalues -- 0.62498 0.62800 0.63286 0.63815 0.65040 Beta virt. eigenvalues -- 0.65304 0.66261 0.66477 0.67767 0.68517 Beta virt. eigenvalues -- 0.69016 0.69636 0.70133 0.71972 0.72282 Beta virt. eigenvalues -- 0.73404 0.73903 0.74862 0.75471 0.76105 Beta virt. eigenvalues -- 0.76728 0.77630 0.78805 0.79067 0.79566 Beta virt. eigenvalues -- 0.80503 0.81360 0.81593 0.82275 0.83012 Beta virt. eigenvalues -- 0.83388 0.84225 0.84784 0.85335 0.85975 Beta virt. eigenvalues -- 0.86178 0.86789 0.86948 0.87941 0.88090 Beta virt. eigenvalues -- 0.88587 0.89391 0.90288 0.91061 0.91932 Beta virt. eigenvalues -- 0.92311 0.93070 0.93260 0.94411 0.94583 Beta virt. eigenvalues -- 0.95906 0.96108 0.97330 0.98348 0.98584 Beta virt. eigenvalues -- 0.98816 0.99775 1.00200 1.00622 1.01254 Beta virt. eigenvalues -- 1.02574 1.02925 1.03292 1.04098 1.04600 Beta virt. eigenvalues -- 1.05050 1.05539 1.06804 1.07244 1.07590 Beta virt. eigenvalues -- 1.08430 1.09389 1.10247 1.10756 1.11772 Beta virt. eigenvalues -- 1.12224 1.12630 1.13387 1.13998 1.14669 Beta virt. eigenvalues -- 1.15999 1.16400 1.16432 1.18034 1.18233 Beta virt. eigenvalues -- 1.18801 1.19508 1.20850 1.21158 1.21517 Beta virt. eigenvalues -- 1.22569 1.23199 1.24567 1.24645 1.24945 Beta virt. eigenvalues -- 1.25903 1.26961 1.27626 1.28564 1.30020 Beta virt. eigenvalues -- 1.30653 1.31000 1.33227 1.33343 1.34417 Beta virt. eigenvalues -- 1.34661 1.34923 1.36379 1.37384 1.37995 Beta virt. eigenvalues -- 1.38813 1.40185 1.40502 1.40702 1.42549 Beta virt. eigenvalues -- 1.42781 1.43876 1.45623 1.45893 1.46656 Beta virt. eigenvalues -- 1.47786 1.47902 1.49245 1.50105 1.50418 Beta virt. eigenvalues -- 1.50826 1.51750 1.53065 1.53838 1.54790 Beta virt. eigenvalues -- 1.55431 1.55926 1.56244 1.56954 1.57760 Beta virt. eigenvalues -- 1.58275 1.58574 1.59610 1.60371 1.60781 Beta virt. eigenvalues -- 1.61123 1.62027 1.62652 1.63611 1.64481 Beta virt. eigenvalues -- 1.64875 1.66575 1.66747 1.67205 1.67771 Beta virt. eigenvalues -- 1.68532 1.69345 1.69572 1.71013 1.71280 Beta virt. eigenvalues -- 1.72948 1.73287 1.74067 1.75708 1.75865 Beta virt. eigenvalues -- 1.76563 1.77257 1.78018 1.79986 1.80144 Beta virt. eigenvalues -- 1.81165 1.82450 1.83226 1.84138 1.84795 Beta virt. eigenvalues -- 1.85506 1.86440 1.87469 1.88671 1.89536 Beta virt. eigenvalues -- 1.90895 1.91517 1.91944 1.93733 1.94233 Beta virt. eigenvalues -- 1.95572 1.97138 1.97420 1.98432 1.98571 Beta virt. eigenvalues -- 2.00595 2.01498 2.03063 2.03680 2.05147 Beta virt. eigenvalues -- 2.05876 2.07263 2.07965 2.08681 2.10733 Beta virt. eigenvalues -- 2.12014 2.12988 2.13953 2.15518 2.15741 Beta virt. eigenvalues -- 2.16796 2.17383 2.18422 2.18989 2.20449 Beta virt. eigenvalues -- 2.21217 2.22627 2.23720 2.25526 2.26275 Beta virt. eigenvalues -- 2.27323 2.28346 2.28502 2.29671 2.30237 Beta virt. eigenvalues -- 2.31464 2.33721 2.34401 2.35622 2.36691 Beta virt. eigenvalues -- 2.36800 2.39128 2.40452 2.42107 2.43297 Beta virt. eigenvalues -- 2.44417 2.46289 2.46870 2.49203 2.49396 Beta virt. eigenvalues -- 2.50486 2.52536 2.53555 2.55837 2.57854 Beta virt. eigenvalues -- 2.59398 2.60676 2.62479 2.64020 2.65642 Beta virt. eigenvalues -- 2.67286 2.67724 2.70846 2.73635 2.74156 Beta virt. eigenvalues -- 2.74982 2.75921 2.78868 2.80328 2.81227 Beta virt. eigenvalues -- 2.83481 2.84846 2.88948 2.89345 2.90908 Beta virt. eigenvalues -- 2.92552 2.93268 2.95809 2.97698 2.99864 Beta virt. eigenvalues -- 3.00114 3.04284 3.06089 3.09175 3.11601 Beta virt. eigenvalues -- 3.12811 3.14286 3.15704 3.17526 3.19454 Beta virt. eigenvalues -- 3.20740 3.22468 3.25688 3.26591 3.27433 Beta virt. eigenvalues -- 3.30306 3.30986 3.31801 3.32461 3.33433 Beta virt. eigenvalues -- 3.36642 3.37877 3.39538 3.41090 3.42501 Beta virt. eigenvalues -- 3.43225 3.44615 3.45717 3.46201 3.47485 Beta virt. eigenvalues -- 3.48271 3.50258 3.51323 3.52020 3.53027 Beta virt. eigenvalues -- 3.55570 3.56429 3.57877 3.58143 3.59734 Beta virt. eigenvalues -- 3.61503 3.63026 3.64046 3.66231 3.66945 Beta virt. eigenvalues -- 3.67432 3.68871 3.69241 3.69887 3.71145 Beta virt. eigenvalues -- 3.73460 3.75486 3.76595 3.77357 3.78640 Beta virt. eigenvalues -- 3.79382 3.80830 3.82143 3.83849 3.84320 Beta virt. eigenvalues -- 3.86551 3.86964 3.88038 3.89302 3.91198 Beta virt. eigenvalues -- 3.92332 3.93649 3.95698 3.95845 3.98448 Beta virt. eigenvalues -- 3.99891 4.00234 4.01862 4.03403 4.05309 Beta virt. eigenvalues -- 4.05884 4.06228 4.08532 4.09668 4.10085 Beta virt. eigenvalues -- 4.11026 4.12452 4.14358 4.15777 4.17277 Beta virt. eigenvalues -- 4.18916 4.20492 4.22444 4.23993 4.24432 Beta virt. eigenvalues -- 4.26838 4.28122 4.29240 4.29984 4.31127 Beta virt. eigenvalues -- 4.32636 4.33432 4.35252 4.38646 4.40215 Beta virt. eigenvalues -- 4.41680 4.42763 4.44479 4.44864 4.46206 Beta virt. eigenvalues -- 4.48132 4.49079 4.51561 4.53243 4.55831 Beta virt. eigenvalues -- 4.57057 4.58501 4.58871 4.60378 4.62562 Beta virt. eigenvalues -- 4.63125 4.64365 4.64927 4.65769 4.67986 Beta virt. eigenvalues -- 4.69327 4.71110 4.71186 4.73846 4.76196 Beta virt. eigenvalues -- 4.76987 4.80249 4.80939 4.83653 4.84910 Beta virt. eigenvalues -- 4.87087 4.88902 4.90523 4.90618 4.92856 Beta virt. eigenvalues -- 4.93333 4.95601 4.96408 4.98414 5.00290 Beta virt. eigenvalues -- 5.02448 5.03178 5.03707 5.04264 5.08535 Beta virt. eigenvalues -- 5.09286 5.10197 5.12945 5.14279 5.15890 Beta virt. eigenvalues -- 5.16913 5.18370 5.20329 5.22718 5.23684 Beta virt. eigenvalues -- 5.24613 5.27353 5.28695 5.30365 5.32071 Beta virt. eigenvalues -- 5.35150 5.37115 5.39413 5.41060 5.42285 Beta virt. eigenvalues -- 5.42987 5.47469 5.48156 5.51800 5.52446 Beta virt. eigenvalues -- 5.56700 5.58757 5.61957 5.63694 5.66940 Beta virt. eigenvalues -- 5.70346 5.74239 5.76249 5.83613 5.85524 Beta virt. eigenvalues -- 5.89809 5.91452 5.93087 5.94393 5.96810 Beta virt. eigenvalues -- 5.97595 6.02161 6.03039 6.04119 6.11575 Beta virt. eigenvalues -- 6.13036 6.20979 6.23415 6.27329 6.30526 Beta virt. eigenvalues -- 6.31619 6.35944 6.41319 6.45438 6.50290 Beta virt. eigenvalues -- 6.51358 6.53230 6.54856 6.58006 6.58621 Beta virt. eigenvalues -- 6.61217 6.62355 6.66568 6.68543 6.69766 Beta virt. eigenvalues -- 6.70537 6.73145 6.73759 6.78432 6.80651 Beta virt. eigenvalues -- 6.81378 6.84718 6.86267 6.90741 6.91782 Beta virt. eigenvalues -- 6.93847 6.95459 6.97723 7.01832 7.03286 Beta virt. eigenvalues -- 7.06136 7.07573 7.08881 7.13052 7.17160 Beta virt. eigenvalues -- 7.19072 7.20085 7.28082 7.30825 7.36112 Beta virt. eigenvalues -- 7.43433 7.46474 7.52308 7.59495 7.64824 Beta virt. eigenvalues -- 7.70113 7.81016 7.90090 7.97631 8.14048 Beta virt. eigenvalues -- 8.32291 8.40003 14.03305 14.78733 15.05308 Beta virt. eigenvalues -- 15.49468 16.84575 17.41389 17.97416 18.49272 Beta virt. eigenvalues -- 18.76565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.105735 0.327474 0.356630 0.481323 -0.204689 -0.092718 2 H 0.327474 0.504102 -0.007406 -0.064279 -0.027008 0.027511 3 H 0.356630 -0.007406 0.353582 -0.011972 0.022127 -0.001617 4 H 0.481323 -0.064279 -0.011972 0.517326 -0.042086 -0.063894 5 C -0.204689 -0.027008 0.022127 -0.042086 5.700523 0.262672 6 H -0.092718 0.027511 -0.001617 -0.063894 0.262672 0.743941 7 C -0.046817 -0.100275 0.003349 0.025192 -0.118310 -0.203758 8 H 0.001729 -0.002449 -0.003788 0.003818 0.016386 -0.057505 9 C -0.078856 -0.015815 0.002714 0.001775 -0.007996 0.007733 10 H -0.014894 -0.032256 -0.011612 0.009230 0.001978 -0.009420 11 H 0.003740 0.004085 0.000449 0.000366 -0.004084 -0.000640 12 C 0.006456 0.007116 0.001455 -0.003151 -0.040045 0.009853 13 H -0.001617 -0.000271 -0.000091 0.000235 0.014424 0.000803 14 H 0.006665 -0.000681 0.000347 -0.000338 -0.018562 0.000226 15 H 0.011745 0.016603 0.000153 -0.002715 -0.021119 0.005380 16 O 0.075639 0.021724 -0.000911 0.004519 -0.096429 -0.105000 17 O -0.008820 0.000489 -0.000444 -0.001217 0.055191 -0.007029 18 H -0.001564 -0.000132 0.000274 -0.000169 0.006879 0.000063 19 O 0.043376 0.013249 0.011392 -0.006574 0.003206 0.056924 20 O 0.000582 -0.001588 0.001969 0.003314 0.035984 -0.043208 7 8 9 10 11 12 1 C -0.046817 0.001729 -0.078856 -0.014894 0.003740 0.006456 2 H -0.100275 -0.002449 -0.015815 -0.032256 0.004085 0.007116 3 H 0.003349 -0.003788 0.002714 -0.011612 0.000449 0.001455 4 H 0.025192 0.003818 0.001775 0.009230 0.000366 -0.003151 5 C -0.118310 0.016386 -0.007996 0.001978 -0.004084 -0.040045 6 H -0.203758 -0.057505 0.007733 -0.009420 -0.000640 0.009853 7 C 6.967496 0.005708 -0.265999 -0.076776 -0.099284 0.037008 8 H 0.005708 0.528388 -0.000164 0.005259 -0.004197 0.002672 9 C -0.265999 -0.000164 5.920193 0.507456 0.406040 -0.023814 10 H -0.076776 0.005259 0.507456 0.536695 -0.035196 -0.026598 11 H -0.099284 -0.004197 0.406040 -0.035196 0.578094 -0.101443 12 C 0.037008 0.002672 -0.023814 -0.026598 -0.101443 5.824823 13 H -0.005892 -0.013570 0.024281 0.003777 -0.008016 0.398427 14 H 0.001065 0.001524 -0.071608 -0.011802 -0.020629 0.469081 15 H -0.036929 -0.013833 0.029056 -0.007135 0.011210 0.294740 16 O 0.050380 0.015419 -0.016925 -0.001603 0.002384 -0.001224 17 O -0.214895 0.023788 0.003969 -0.000791 0.001543 -0.000507 18 H 0.012098 0.009637 -0.002038 -0.000273 -0.000078 -0.001462 19 O -0.436174 0.004413 0.038703 0.002174 0.012196 0.014481 20 O -0.164054 0.028116 -0.005904 -0.005943 -0.005274 -0.002151 13 14 15 16 17 18 1 C -0.001617 0.006665 0.011745 0.075639 -0.008820 -0.001564 2 H -0.000271 -0.000681 0.016603 0.021724 0.000489 -0.000132 3 H -0.000091 0.000347 0.000153 -0.000911 -0.000444 0.000274 4 H 0.000235 -0.000338 -0.002715 0.004519 -0.001217 -0.000169 5 C 0.014424 -0.018562 -0.021119 -0.096429 0.055191 0.006879 6 H 0.000803 0.000226 0.005380 -0.105000 -0.007029 0.000063 7 C -0.005892 0.001065 -0.036929 0.050380 -0.214895 0.012098 8 H -0.013570 0.001524 -0.013833 0.015419 0.023788 0.009637 9 C 0.024281 -0.071608 0.029056 -0.016925 0.003969 -0.002038 10 H 0.003777 -0.011802 -0.007135 -0.001603 -0.000791 -0.000273 11 H -0.008016 -0.020629 0.011210 0.002384 0.001543 -0.000078 12 C 0.398427 0.469081 0.294740 -0.001224 -0.000507 -0.001462 13 H 0.364249 -0.005521 0.012367 -0.004429 0.011351 -0.000148 14 H -0.005521 0.468350 -0.028585 0.001621 0.004473 -0.000028 15 H 0.012367 -0.028585 0.381784 0.006380 0.011793 0.000013 16 O -0.004429 0.001621 0.006380 8.727321 -0.179078 -0.000389 17 O 0.011351 0.004473 0.011793 -0.179078 8.828844 -0.003493 18 H -0.000148 -0.000028 0.000013 -0.000389 -0.003493 0.599233 19 O 0.000511 0.002362 0.003909 -0.001324 0.020047 0.023154 20 O 0.000397 0.000166 0.000046 0.003745 0.000738 0.184225 19 20 1 C 0.043376 0.000582 2 H 0.013249 -0.001588 3 H 0.011392 0.001969 4 H -0.006574 0.003314 5 C 0.003206 0.035984 6 H 0.056924 -0.043208 7 C -0.436174 -0.164054 8 H 0.004413 0.028116 9 C 0.038703 -0.005904 10 H 0.002174 -0.005943 11 H 0.012196 -0.005274 12 C 0.014481 -0.002151 13 H 0.000511 0.000397 14 H 0.002362 0.000166 15 H 0.003909 0.000046 16 O -0.001324 0.003745 17 O 0.020047 0.000738 18 H 0.023154 0.184225 19 O 8.875583 -0.158453 20 O -0.158453 8.411796 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015344 -0.005040 -0.013681 0.010761 0.007250 -0.000944 2 H -0.005040 -0.001540 -0.002099 0.001098 0.008111 0.000709 3 H -0.013681 -0.002099 0.014738 -0.003272 0.003718 -0.005643 4 H 0.010761 0.001098 -0.003272 0.001822 -0.005052 0.000932 5 C 0.007250 0.008111 0.003718 -0.005052 0.014373 0.001590 6 H -0.000944 0.000709 -0.005643 0.000932 0.001590 0.018445 7 C -0.003208 -0.002117 0.005544 -0.001867 -0.076561 -0.037392 8 H 0.000323 -0.000301 -0.002029 -0.000065 0.023859 0.001269 9 C -0.000008 0.000476 0.001953 -0.000052 0.016661 0.001406 10 H 0.000312 -0.000082 -0.000023 -0.000124 0.000729 0.000917 11 H 0.000501 0.000079 0.000075 -0.000034 -0.000456 0.000142 12 C -0.001860 -0.001032 0.000888 0.000063 0.000123 -0.001647 13 H -0.000193 -0.000153 0.000134 0.000011 -0.000469 -0.000313 14 H -0.000580 -0.000178 -0.000230 0.000043 0.002179 0.000112 15 H -0.000040 0.000368 -0.000156 -0.000033 -0.001454 0.000193 16 O 0.001343 0.000054 -0.000307 0.000060 -0.001116 -0.001071 17 O 0.002976 0.001145 -0.001375 -0.000218 0.018247 0.017825 18 H -0.000164 -0.000063 0.000145 -0.000005 -0.000753 -0.001177 19 O -0.002432 -0.000340 0.000834 0.000213 0.008334 -0.001541 20 O 0.000971 0.000185 -0.001443 0.000115 0.004130 0.005046 7 8 9 10 11 12 1 C -0.003208 0.000323 -0.000008 0.000312 0.000501 -0.001860 2 H -0.002117 -0.000301 0.000476 -0.000082 0.000079 -0.001032 3 H 0.005544 -0.002029 0.001953 -0.000023 0.000075 0.000888 4 H -0.001867 -0.000065 -0.000052 -0.000124 -0.000034 0.000063 5 C -0.076561 0.023859 0.016661 0.000729 -0.000456 0.000123 6 H -0.037392 0.001269 0.001406 0.000917 0.000142 -0.001647 7 C 1.168352 -0.072228 -0.128178 0.002409 -0.008438 0.024787 8 H -0.072228 -0.073188 0.019812 -0.000223 0.000537 -0.004183 9 C -0.128178 0.019812 0.010248 0.004454 0.004048 -0.003372 10 H 0.002409 -0.000223 0.004454 0.006241 0.000288 0.001912 11 H -0.008438 0.000537 0.004048 0.000288 0.000938 -0.000398 12 C 0.024787 -0.004183 -0.003372 0.001912 -0.000398 0.009200 13 H 0.004850 -0.000022 -0.001239 0.000020 -0.000333 0.001013 14 H -0.006040 0.001220 0.003743 -0.000434 0.001057 -0.003024 15 H -0.000290 0.000088 0.001176 0.000324 0.000175 -0.000672 16 O 0.009911 -0.001489 -0.005825 0.000301 -0.000496 0.002154 17 O -0.165743 -0.026621 0.018888 0.000205 0.001767 -0.008295 18 H 0.008377 -0.000948 -0.000344 -0.000016 -0.000041 0.000096 19 O -0.107135 0.005661 0.018685 0.001434 0.000779 -0.001296 20 O -0.026846 0.006111 0.000485 0.000547 -0.000207 -0.000544 13 14 15 16 17 18 1 C -0.000193 -0.000580 -0.000040 0.001343 0.002976 -0.000164 2 H -0.000153 -0.000178 0.000368 0.000054 0.001145 -0.000063 3 H 0.000134 -0.000230 -0.000156 -0.000307 -0.001375 0.000145 4 H 0.000011 0.000043 -0.000033 0.000060 -0.000218 -0.000005 5 C -0.000469 0.002179 -0.001454 -0.001116 0.018247 -0.000753 6 H -0.000313 0.000112 0.000193 -0.001071 0.017825 -0.001177 7 C 0.004850 -0.006040 -0.000290 0.009911 -0.165743 0.008377 8 H -0.000022 0.001220 0.000088 -0.001489 -0.026621 -0.000948 9 C -0.001239 0.003743 0.001176 -0.005825 0.018888 -0.000344 10 H 0.000020 -0.000434 0.000324 0.000301 0.000205 -0.000016 11 H -0.000333 0.001057 0.000175 -0.000496 0.001767 -0.000041 12 C 0.001013 -0.003024 -0.000672 0.002154 -0.008295 0.000096 13 H 0.001364 -0.000514 -0.000233 0.000387 -0.001389 0.000032 14 H -0.000514 -0.000454 -0.000481 -0.000329 0.000629 -0.000013 15 H -0.000233 -0.000481 0.000564 -0.000544 0.001353 0.000009 16 O 0.000387 -0.000329 -0.000544 0.041269 -0.026310 -0.000037 17 O -0.001389 0.000629 0.001353 -0.026310 0.537061 -0.001155 18 H 0.000032 -0.000013 0.000009 -0.000037 -0.001155 0.002533 19 O -0.000354 0.000238 0.000089 -0.001320 0.012986 -0.000529 20 O -0.000111 0.000053 -0.000036 -0.000005 0.003318 -0.002250 19 20 1 C -0.002432 0.000971 2 H -0.000340 0.000185 3 H 0.000834 -0.001443 4 H 0.000213 0.000115 5 C 0.008334 0.004130 6 H -0.001541 0.005046 7 C -0.107135 -0.026846 8 H 0.005661 0.006111 9 C 0.018685 0.000485 10 H 0.001434 0.000547 11 H 0.000779 -0.000207 12 C -0.001296 -0.000544 13 H -0.000354 -0.000111 14 H 0.000238 0.000053 15 H 0.000089 -0.000036 16 O -0.001320 -0.000005 17 O 0.012986 0.003318 18 H -0.000529 -0.002250 19 O 0.178453 -0.008260 20 O -0.008260 0.011500 Mulliken charges and spin densities: 1 2 1 C -0.971120 0.011628 2 H 0.329806 -0.000720 3 H 0.283400 -0.002230 4 H 0.149296 0.004397 5 C 0.460958 0.023442 6 H 0.469683 -0.001143 7 C 0.666867 0.588187 8 H 0.448649 -0.122416 9 C -0.452801 -0.036983 10 H 0.167729 0.019189 11 H 0.258734 -0.000019 12 C -0.865716 0.013913 13 H 0.208732 0.002487 14 H 0.201874 -0.003003 15 H 0.325137 0.000397 16 O -0.501818 0.016629 17 O -0.545951 0.385293 18 H 0.174198 0.003695 19 O -0.523154 0.104498 20 O -0.284503 -0.007242 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.208618 0.013075 5 C 0.930641 0.022299 7 C 0.666867 0.588187 9 C -0.026339 -0.017813 12 C -0.129972 0.013794 16 O -0.501818 0.016629 17 O -0.097302 0.262877 19 O -0.523154 0.104498 20 O -0.110305 -0.003546 APT charges: 1 1 C -2.212155 2 H 0.544677 3 H 0.593772 4 H 0.705778 5 C 0.049036 6 H 0.779456 7 C 0.289900 8 H 0.530662 9 C -1.022978 10 H 0.574230 11 H 0.633796 12 C -2.065340 13 H 0.479742 14 H 0.877501 15 H 0.403147 16 O -0.289924 17 O -0.539604 18 H 0.745891 19 O -0.256111 20 O -0.821477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.367928 5 C 0.828493 7 C 0.289900 9 C 0.185048 12 C -0.304950 16 O -0.289924 17 O -0.008942 19 O -0.256111 20 O -0.075586 Electronic spatial extent (au): = 1256.3392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7977 Y= 2.3274 Z= 1.6890 Tot= 2.9842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0740 YY= -55.5550 ZZ= -56.0441 XY= 1.1403 XZ= 6.0385 YZ= -6.2824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4837 YY= -0.9973 ZZ= -1.4864 XY= 1.1403 XZ= 6.0385 YZ= -6.2824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.0171 YYY= 0.4147 ZZZ= 1.0883 XYY= -6.0145 XXY= 7.8743 XXZ= -15.1604 XZZ= -9.6824 YZZ= 4.5585 YYZ= 2.6310 XYZ= 3.4626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.3437 YYYY= -511.0576 ZZZZ= -385.9176 XXXY= -34.2630 XXXZ= 48.0316 YYYX= -6.0832 YYYZ= -4.0239 ZZZX= 5.1251 ZZZY= -4.8955 XXYY= -192.5417 XXZZ= -164.3564 YYZZ= -151.4452 XXYZ= -11.1117 YYXZ= 7.3028 ZZXY= -7.6490 N-N= 5.118194035607D+02 E-N=-2.190347497379D+03 KE= 4.946199836380D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.801 -3.284 95.361 0.282 5.955 97.854 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00515 5.78877 2.06558 1.93093 2 H(1) -0.00026 -1.14277 -0.40777 -0.38119 3 H(1) 0.00019 0.86250 0.30776 0.28770 4 H(1) 0.00220 9.82799 3.50687 3.27827 5 C(13) -0.01426 -16.02802 -5.71919 -5.34637 6 H(1) -0.00029 -1.29405 -0.46175 -0.43165 7 C(13) 0.05855 65.81666 23.48502 21.95407 8 H(1) -0.01802 -80.56050 -28.74599 -26.87209 9 C(13) -0.00634 -7.12956 -2.54400 -2.37817 10 H(1) 0.01296 57.94801 20.67729 19.32937 11 H(1) 0.00156 6.96314 2.48462 2.32265 12 C(13) 0.00746 8.38428 2.99172 2.79669 13 H(1) -0.00018 -0.79347 -0.28313 -0.26467 14 H(1) -0.00022 -0.99364 -0.35456 -0.33144 15 H(1) -0.00013 -0.58529 -0.20885 -0.19523 16 O(17) 0.04178 -25.32551 -9.03677 -8.44768 17 O(17) 0.03519 -21.32959 -7.61093 -7.11478 18 H(1) 0.00117 5.21245 1.85993 1.73869 19 O(17) 0.02198 -13.32614 -4.75510 -4.44512 20 O(17) 0.02349 -14.23835 -5.08060 -4.74940 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005712 -0.005467 0.011178 2 Atom 0.000212 -0.001894 0.001682 3 Atom -0.004476 -0.002153 0.006629 4 Atom -0.003122 0.001975 0.001147 5 Atom -0.029965 0.061125 -0.031160 6 Atom -0.001676 0.005765 -0.004089 7 Atom -0.332701 -0.331659 0.664360 8 Atom -0.083192 0.029141 0.054051 9 Atom -0.001313 -0.002129 0.003442 10 Atom -0.001048 -0.001520 0.002568 11 Atom -0.004218 0.010063 -0.005846 12 Atom 0.012343 -0.005430 -0.006912 13 Atom 0.004731 -0.001530 -0.003201 14 Atom 0.002769 -0.000686 -0.002083 15 Atom 0.006685 -0.003294 -0.003391 16 Atom -0.033248 0.170996 -0.137748 17 Atom -0.844900 1.427862 -0.582962 18 Atom 0.007475 -0.003997 -0.003478 19 Atom -0.275349 -0.244489 0.519837 20 Atom -0.020488 -0.012260 0.032747 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006664 0.011531 -0.011805 2 Atom -0.001687 0.004840 -0.002305 3 Atom -0.000540 -0.000338 -0.002962 4 Atom -0.000637 0.001215 -0.002767 5 Atom -0.040452 -0.001590 0.005329 6 Atom 0.007216 -0.003945 -0.003175 7 Atom 0.003741 -0.008406 -0.026333 8 Atom -0.043706 -0.038970 0.120420 9 Atom 0.009633 0.009374 0.012342 10 Atom 0.004664 0.004873 0.004201 11 Atom 0.006298 0.000351 0.002930 12 Atom 0.004624 -0.002877 0.001157 13 Atom 0.005160 -0.003366 -0.000615 14 Atom 0.003070 0.000389 0.000645 15 Atom 0.000286 0.002069 0.001084 16 Atom 0.145463 -0.030405 0.011848 17 Atom -0.282750 -0.095662 0.792923 18 Atom -0.000580 0.003787 0.001444 19 Atom 0.079213 -0.201389 -0.258706 20 Atom -0.014719 0.031277 0.021350 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0123 -1.645 -0.587 -0.549 0.7013 0.7127 0.0139 1 C(13) Bbb -0.0111 -1.494 -0.533 -0.498 -0.5789 0.5580 0.5945 Bcc 0.0234 3.138 1.120 1.047 0.4160 -0.4250 0.8040 Baa -0.0040 -2.128 -0.759 -0.710 0.7133 -0.1730 -0.6792 2 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 0.3374 0.9342 0.1163 Bcc 0.0068 3.617 1.291 1.206 0.6144 -0.3121 0.7247 Baa -0.0047 -2.512 -0.896 -0.838 0.9369 0.3305 0.1143 3 H(1) Bbb -0.0028 -1.510 -0.539 -0.504 -0.3494 0.8976 0.2687 Bcc 0.0075 4.021 1.435 1.341 -0.0138 -0.2916 0.9564 Baa -0.0034 -1.839 -0.656 -0.613 0.9627 -0.0244 -0.2694 4 H(1) Bbb -0.0011 -0.601 -0.214 -0.200 0.2148 0.6745 0.7064 Bcc 0.0046 2.439 0.870 0.814 -0.1644 0.7379 -0.6546 Baa -0.0453 -6.085 -2.171 -2.030 0.9339 0.3563 -0.0291 5 C(13) Bbb -0.0314 -4.218 -1.505 -1.407 0.0455 -0.0376 0.9983 Bcc 0.0768 10.303 3.676 3.437 -0.3546 0.9336 0.0513 Baa -0.0075 -3.989 -1.423 -1.331 0.7395 -0.2534 0.6237 6 H(1) Bbb -0.0041 -2.212 -0.789 -0.738 -0.4255 0.5419 0.7247 Bcc 0.0116 6.201 2.213 2.069 0.5216 0.8013 -0.2929 Baa -0.3361 -45.100 -16.093 -15.044 0.7278 -0.6857 -0.0119 7 C(13) Bbb -0.3290 -44.154 -15.755 -14.728 0.6857 0.7274 0.0251 Bcc 0.6651 89.254 31.848 29.772 -0.0085 -0.0264 0.9996 Baa -0.0983 -52.458 -18.718 -17.498 0.9271 0.3706 -0.0558 8 H(1) Bbb -0.0774 -41.315 -14.742 -13.781 0.3038 -0.6560 0.6909 Bcc 0.1758 93.773 33.461 31.279 -0.2195 0.6575 0.7208 Baa -0.0126 -1.694 -0.604 -0.565 -0.3458 0.8307 -0.4364 9 C(13) Bbb -0.0086 -1.155 -0.412 -0.385 0.7873 0.0039 -0.6165 Bcc 0.0212 2.849 1.016 0.950 0.5104 0.5568 0.6553 Baa -0.0060 -3.189 -1.138 -1.064 0.7236 -0.6861 -0.0753 10 H(1) Bbb -0.0034 -1.836 -0.655 -0.613 -0.4325 -0.5357 0.7252 Bcc 0.0094 5.026 1.793 1.676 0.5379 0.4922 0.6844 Baa -0.0072 -3.820 -1.363 -1.274 0.6984 -0.3606 0.6182 11 H(1) Bbb -0.0057 -3.054 -1.090 -1.019 -0.6274 0.1071 0.7713 Bcc 0.0129 6.874 2.453 2.293 0.3444 0.9265 0.1514 Baa -0.0087 -1.170 -0.417 -0.390 0.2363 -0.6015 0.7631 12 C(13) Bbb -0.0051 -0.680 -0.243 -0.227 -0.0987 0.7665 0.6347 Bcc 0.0138 1.850 0.660 0.617 0.9666 0.2253 -0.1218 Baa -0.0054 -2.858 -1.020 -0.953 0.5100 -0.5865 0.6292 13 H(1) Bbb -0.0032 -1.696 -0.605 -0.566 -0.1277 0.6717 0.7297 Bcc 0.0085 4.554 1.625 1.519 0.8507 0.4525 -0.2677 Baa -0.0027 -1.446 -0.516 -0.482 -0.3834 0.7523 -0.5357 14 H(1) Bbb -0.0019 -1.024 -0.366 -0.342 -0.3454 0.4212 0.8387 Bcc 0.0046 2.470 0.881 0.824 0.8566 0.5066 0.0983 Baa -0.0046 -2.451 -0.875 -0.818 -0.1266 -0.6187 0.7754 15 H(1) Bbb -0.0025 -1.346 -0.480 -0.449 -0.1591 0.7842 0.5998 Bcc 0.0071 3.797 1.355 1.267 0.9791 0.0475 0.1977 Baa -0.1588 11.493 4.101 3.834 0.4864 -0.2447 0.8388 16 O(17) Bbb -0.0878 6.353 2.267 2.119 0.7416 -0.3919 -0.5444 Bcc 0.2466 -17.847 -6.368 -5.953 0.4619 0.8869 -0.0092 Baa -0.8796 63.650 22.712 21.231 0.9880 0.1421 -0.0612 17 O(17) Bbb -0.8578 62.068 22.147 20.704 0.1036 -0.3145 0.9436 Bcc 1.7374 -125.718 -44.859 -41.935 -0.1148 0.9386 0.3255 Baa -0.0059 -3.156 -1.126 -1.053 -0.2367 -0.6291 0.7404 18 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.1794 0.7773 0.6031 Bcc 0.0087 4.620 1.648 1.541 0.9549 -0.0099 0.2968 Baa -0.3410 24.677 8.806 8.232 0.7085 -0.7042 -0.0459 19 O(17) Bbb -0.3085 22.321 7.965 7.446 0.6681 0.6484 0.3650 Bcc 0.6495 -46.999 -16.770 -15.677 -0.2273 -0.2892 0.9299 Baa -0.0491 3.556 1.269 1.186 0.7330 0.5354 -0.4196 20 O(17) Bbb -0.0011 0.082 0.029 0.027 -0.5809 0.8137 0.0235 Bcc 0.0503 -3.638 -1.298 -1.213 0.3540 0.2265 0.9074 --------------------------------------------------------------------------------- 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 -0.000633071 0.000704287 -0.000574039 2 1 -0.003195834 -0.000634757 -0.001145903 3 1 0.002127441 -0.001166379 -0.003236649 4 1 -0.000418364 0.004065399 -0.001167749 5 6 0.005781890 -0.001446121 -0.006894805 6 1 0.002617160 0.001607657 0.000449217 7 6 -0.005400482 0.002130414 0.007294479 8 1 0.003621179 -0.010385788 -0.005372816 9 6 0.000659500 -0.000707043 -0.001117624 10 1 -0.000689541 -0.000996973 -0.003994480 11 1 0.001101219 -0.003918395 0.000723356 12 6 -0.001057430 0.000314362 0.000541638 13 1 -0.000510708 -0.000378655 0.003858029 14 1 -0.002829294 -0.002997149 -0.001082878 15 1 -0.002028779 0.002735107 -0.000562828 16 8 -0.010925180 0.008982108 -0.005149023 17 8 0.001743298 0.005921071 0.019326327 18 1 0.005219110 -0.006292151 0.008852615 19 8 -0.004582349 -0.013565590 -0.006414441 20 8 0.009400234 0.016028596 -0.004332426 ------------------------------------------------------------------- Cartesian Forces: Max 0.019326327 RMS 0.005559051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018090342 RMS 0.003817388 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08820 0.00122 0.00135 0.00196 0.00253 Eigenvalues --- 0.00506 0.00982 0.01195 0.02741 0.02931 Eigenvalues --- 0.03223 0.03525 0.03787 0.04289 0.04456 Eigenvalues --- 0.04470 0.04536 0.04955 0.05841 0.07105 Eigenvalues --- 0.07215 0.09948 0.11001 0.11315 0.11946 Eigenvalues --- 0.12129 0.12403 0.14685 0.14908 0.15302 Eigenvalues --- 0.16050 0.16760 0.17615 0.19836 0.21048 Eigenvalues --- 0.23647 0.25490 0.26823 0.27506 0.28301 Eigenvalues --- 0.29931 0.30051 0.31277 0.31929 0.32921 Eigenvalues --- 0.33066 0.33107 0.33257 0.33361 0.33840 Eigenvalues --- 0.33910 0.34134 0.45101 0.48334 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72616 -0.61550 -0.14419 0.10743 -0.08182 R6 A19 A33 D27 D25 1 0.06885 -0.06776 -0.06352 0.06227 0.05954 RFO step: Lambda0=6.513155925D-04 Lambda=-5.00045995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04712008 RMS(Int)= 0.00177170 Iteration 2 RMS(Cart)= 0.00174107 RMS(Int)= 0.00003374 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00003370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00329 0.00000 -0.00974 -0.00974 2.05767 R2 2.07090 -0.00400 0.00000 -0.01171 -0.01171 2.05918 R3 2.06993 -0.00421 0.00000 -0.01225 -0.01225 2.05768 R4 2.87353 -0.00690 0.00000 -0.01999 -0.01999 2.85355 R5 2.06766 -0.00308 0.00000 -0.00762 -0.00762 2.06004 R6 2.95028 -0.00919 0.00000 -0.01401 -0.01395 2.93634 R7 2.70847 -0.01051 0.00000 -0.03361 -0.03364 2.67483 R8 2.58704 -0.00153 0.00000 -0.07933 -0.07933 2.50771 R9 2.87254 -0.00813 0.00000 -0.02183 -0.02183 2.85071 R10 2.61919 -0.01085 0.00000 -0.01956 -0.01956 2.59963 R11 2.34710 -0.01250 0.00000 0.03131 0.03128 2.37837 R12 2.08037 -0.00406 0.00000 -0.01172 -0.01172 2.06865 R13 2.07300 -0.00410 0.00000 -0.01181 -0.01181 2.06119 R14 2.90497 -0.00685 0.00000 -0.02199 -0.02199 2.88298 R15 2.06883 -0.00383 0.00000 -0.01080 -0.01080 2.05803 R16 2.07055 -0.00426 0.00000 -0.01265 -0.01265 2.05790 R17 2.06551 -0.00335 0.00000 -0.00977 -0.00977 2.05574 R18 2.69974 -0.01360 0.00000 -0.07077 -0.07078 2.62896 R19 1.84393 -0.01203 0.00000 -0.02451 -0.02451 1.81942 R20 2.75614 -0.01809 0.00000 -0.07455 -0.07455 2.68159 A1 1.89982 0.00067 0.00000 0.00005 0.00001 1.89983 A2 1.89107 0.00091 0.00000 0.00408 0.00409 1.89515 A3 1.95535 -0.00124 0.00000 -0.00761 -0.00762 1.94772 A4 1.88499 0.00063 0.00000 0.00355 0.00355 1.88854 A5 1.91552 -0.00047 0.00000 -0.00373 -0.00375 1.91177 A6 1.91559 -0.00041 0.00000 0.00413 0.00414 1.91973 A7 1.93862 0.00097 0.00000 0.00458 0.00452 1.94314 A8 2.04601 -0.00254 0.00000 -0.01412 -0.01417 2.03184 A9 1.89964 0.00082 0.00000 0.00798 0.00792 1.90756 A10 1.86913 0.00070 0.00000 -0.00052 -0.00050 1.86864 A11 1.90955 -0.00026 0.00000 0.00736 0.00727 1.91682 A12 1.79300 0.00031 0.00000 -0.00474 -0.00466 1.78834 A13 1.50628 -0.00131 0.00000 0.00708 0.00712 1.51340 A14 2.10618 -0.00151 0.00000 -0.02020 -0.02018 2.08600 A15 2.03661 0.00136 0.00000 0.00591 0.00587 2.04249 A16 1.95284 0.00037 0.00000 -0.00099 -0.00104 1.95181 A17 1.99146 0.00031 0.00000 -0.00197 -0.00198 1.98947 A18 1.85446 0.00053 0.00000 0.00895 0.00897 1.86342 A19 2.34989 -0.00238 0.00000 -0.01217 -0.01219 2.33770 A20 1.89612 0.00046 0.00000 -0.00298 -0.00299 1.89313 A21 1.87567 0.00077 0.00000 0.00048 0.00050 1.87617 A22 2.00553 -0.00311 0.00000 -0.00823 -0.00823 1.99730 A23 1.85117 -0.00015 0.00000 0.00326 0.00325 1.85441 A24 1.91720 0.00096 0.00000 0.00196 0.00192 1.91912 A25 1.91153 0.00127 0.00000 0.00633 0.00633 1.91786 A26 1.94033 -0.00076 0.00000 -0.00409 -0.00410 1.93624 A27 1.90931 0.00016 0.00000 0.00550 0.00551 1.91481 A28 1.95723 -0.00105 0.00000 -0.00458 -0.00459 1.95264 A29 1.88902 0.00056 0.00000 0.00395 0.00395 1.89297 A30 1.87375 0.00064 0.00000 -0.00123 -0.00125 1.87250 A31 1.89226 0.00054 0.00000 0.00070 0.00071 1.89297 A32 1.81836 0.00046 0.00000 0.00627 0.00618 1.82454 A33 1.62294 0.00251 0.00000 0.00345 0.00337 1.62631 A34 1.94264 -0.00322 0.00000 0.00226 0.00226 1.94490 A35 1.74215 -0.00081 0.00000 0.02394 0.02394 1.76609 D1 3.09829 0.00046 0.00000 0.00854 0.00854 3.10683 D2 -1.02868 0.00025 0.00000 0.00047 0.00045 -1.02823 D3 0.99487 -0.00035 0.00000 -0.00863 -0.00864 0.98623 D4 -1.07230 0.00017 0.00000 0.00098 0.00101 -1.07129 D5 1.08391 -0.00005 0.00000 -0.00708 -0.00708 1.07684 D6 3.10747 -0.00064 0.00000 -0.01618 -0.01617 3.09130 D7 0.99671 0.00041 0.00000 0.00556 0.00557 1.00228 D8 -3.13026 0.00019 0.00000 -0.00250 -0.00251 -3.13277 D9 -1.10671 -0.00040 0.00000 -0.01160 -0.01161 -1.11831 D10 2.63347 -0.00047 0.00000 -0.00817 -0.00822 2.62525 D11 0.65546 0.00018 0.00000 -0.00764 -0.00762 0.64784 D12 -1.63936 -0.00058 0.00000 -0.00571 -0.00569 -1.64505 D13 -1.45857 -0.00045 0.00000 -0.01296 -0.01302 -1.47158 D14 2.84661 0.00020 0.00000 -0.01242 -0.01241 2.83420 D15 0.55178 -0.00056 0.00000 -0.01049 -0.01048 0.54130 D16 0.55219 -0.00033 0.00000 -0.00704 -0.00716 0.54503 D17 -1.42582 0.00032 0.00000 -0.00651 -0.00655 -1.43237 D18 2.56254 -0.00043 0.00000 -0.00458 -0.00462 2.55792 D19 -2.97465 0.00161 0.00000 0.01472 0.01471 -2.95994 D20 1.18729 0.00006 0.00000 -0.00041 -0.00048 1.18681 D21 -0.79404 -0.00078 0.00000 -0.00048 -0.00056 -0.79460 D22 -0.20937 0.00055 0.00000 0.01266 0.01258 -0.19678 D23 1.91414 -0.00161 0.00000 -0.00650 -0.00654 1.90761 D24 -2.26286 -0.00039 0.00000 0.00310 0.00304 -2.25982 D25 -1.02131 -0.00096 0.00000 -0.02489 -0.02487 -1.04618 D26 -3.01708 -0.00140 0.00000 -0.02746 -0.02742 -3.04450 D27 1.13388 -0.00155 0.00000 -0.03050 -0.03046 1.10342 D28 -2.75031 0.00121 0.00000 -0.02307 -0.02310 -2.77341 D29 1.53711 0.00077 0.00000 -0.02564 -0.02565 1.51145 D30 -0.59512 0.00062 0.00000 -0.02868 -0.02869 -0.62381 D31 1.34881 0.00021 0.00000 -0.02620 -0.02622 1.32259 D32 -0.64695 -0.00024 0.00000 -0.02876 -0.02877 -0.67573 D33 -2.77918 -0.00039 0.00000 -0.03181 -0.03181 -2.81099 D34 -0.77004 0.00029 0.00000 -0.01044 -0.01045 -0.78049 D35 0.94712 -0.00044 0.00000 0.00030 0.00033 0.94745 D36 3.10730 0.00063 0.00000 0.00432 0.00430 3.11160 D37 -0.24349 -0.00078 0.00000 -0.01344 -0.01349 -0.25698 D38 1.04482 -0.00005 0.00000 -0.01378 -0.01378 1.03104 D39 3.13009 0.00027 0.00000 -0.00789 -0.00789 3.12220 D40 -1.05306 0.00039 0.00000 -0.00623 -0.00625 -1.05930 D41 -3.09443 -0.00095 0.00000 -0.02218 -0.02218 -3.11662 D42 -1.00916 -0.00063 0.00000 -0.01629 -0.01629 -1.02546 D43 1.09087 -0.00052 0.00000 -0.01463 -0.01465 1.07622 D44 -1.06792 0.00014 0.00000 -0.01348 -0.01346 -1.08138 D45 1.01736 0.00046 0.00000 -0.00759 -0.00757 1.00978 D46 3.11739 0.00058 0.00000 -0.00593 -0.00593 3.11146 D47 0.60470 0.00125 0.00000 0.00828 0.00823 0.61293 D48 -1.98566 0.00090 0.00000 0.15309 0.15309 -1.83257 Item Value Threshold Converged? Maximum Force 0.018090 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.174339 0.001800 NO RMS Displacement 0.047096 0.001200 NO Predicted change in Energy=-2.300386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489953 -1.238119 1.752826 2 1 0 1.488924 -0.811472 1.828133 3 1 0 -0.138164 -0.803191 2.529802 4 1 0 0.556357 -2.310482 1.929682 5 6 0 -0.126104 -0.975245 0.399472 6 1 0 -1.111545 -1.433933 0.316455 7 6 0 -0.280733 0.515136 -0.011964 8 1 0 -0.146880 0.103361 -1.266362 9 6 0 0.789997 1.506661 0.370244 10 1 0 0.873912 1.522956 1.461586 11 1 0 0.439921 2.496963 0.076223 12 6 0 2.155303 1.232737 -0.252959 13 1 0 2.094902 1.238009 -1.340331 14 1 0 2.861423 2.001694 0.056890 15 1 0 2.549404 0.263306 0.044200 16 8 0 0.726655 -1.483777 -0.609353 17 8 0 0.200148 -0.984230 -1.796215 18 1 0 -2.878647 0.701803 -0.917474 19 8 0 -1.489973 1.114760 0.253822 20 8 0 -2.575573 0.275971 -0.108904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088872 0.000000 3 H 1.089672 1.771955 0.000000 4 H 1.088876 1.768340 1.764774 0.000000 5 C 1.510032 2.162455 2.137301 2.142464 0.000000 6 H 2.160162 3.071656 2.498843 2.480472 1.090128 7 C 2.604293 2.877070 2.866861 3.529140 1.553842 8 H 3.364614 3.617828 3.902920 4.066434 1.984648 9 C 3.087940 2.826248 3.295541 4.130014 2.645743 10 H 2.802817 2.441751 2.752516 3.874946 2.892945 11 H 4.094428 3.887845 4.152740 5.153678 3.532861 12 C 3.591892 2.992289 4.141105 4.458133 3.241245 13 H 4.274891 3.821877 4.912333 5.064770 3.585844 14 H 4.358493 3.596520 4.793766 5.235985 4.231412 15 H 3.068390 2.337131 3.812959 3.761870 2.969608 16 O 2.386685 2.640906 3.326470 2.675657 1.415461 17 O 3.569893 3.850544 4.343001 3.970912 2.219811 18 H 4.716065 5.376248 4.653920 5.383253 3.481857 19 O 3.420988 3.881063 3.268947 4.327616 2.499895 20 O 3.893065 4.631931 3.750777 4.544729 2.797121 6 7 8 9 10 6 H 0.000000 7 C 2.144056 0.000000 8 H 2.408145 1.327023 0.000000 9 C 3.502263 1.508532 2.350632 0.000000 10 H 3.741197 2.126090 3.240212 1.094685 0.000000 11 H 4.232812 2.110630 2.806457 1.090734 1.748219 12 C 4.255308 2.550940 2.757267 1.525606 2.160059 13 H 4.490603 2.816158 2.513660 2.168183 3.069650 14 H 5.258838 3.476742 3.795333 2.152685 2.480436 15 H 4.044415 2.841874 3.002183 2.178933 2.530410 16 O 2.058782 2.316755 1.927105 3.147434 3.653891 17 O 2.527082 2.379683 1.258581 3.353506 4.165718 18 H 3.034237 2.757526 2.818227 3.970512 4.518398 19 O 2.577395 1.375665 2.266668 2.316334 2.685753 20 O 2.290869 2.309305 2.695933 3.615418 3.990033 11 12 13 14 15 11 H 0.000000 12 C 2.156191 0.000000 13 H 2.516058 1.089061 0.000000 14 H 2.471707 1.088994 1.767200 0.000000 15 H 3.072485 1.087849 1.753152 1.766213 0.000000 16 O 4.049509 3.089903 3.132818 4.141210 2.608035 17 O 3.960078 3.334548 2.955719 4.408189 3.234576 18 H 3.901657 5.105303 5.020211 5.965526 5.529994 19 O 2.380445 3.682225 3.925283 4.445231 4.133459 20 O 3.749705 4.828803 4.924964 5.706710 5.127279 16 17 18 19 20 16 O 0.000000 17 O 1.391186 0.000000 18 H 4.227281 3.618545 0.000000 19 O 3.522911 3.385988 1.863031 0.000000 20 O 3.775165 3.484215 0.962794 1.419037 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551119 -1.158139 1.793553 2 1 0 1.537989 -0.700207 1.838595 3 1 0 -0.080450 -0.709693 2.559974 4 1 0 0.650887 -2.219921 2.013361 5 6 0 -0.087919 -0.969259 0.438506 6 1 0 -1.060417 -1.459121 0.386903 7 6 0 -0.290794 0.497776 -0.031679 8 1 0 -0.159424 0.038509 -1.269744 9 6 0 0.754818 1.534621 0.295913 10 1 0 0.850793 1.598428 1.384514 11 1 0 0.372568 2.501448 -0.033980 12 6 0 2.120276 1.274520 -0.332853 13 1 0 2.047219 1.233093 -1.418671 14 1 0 2.807133 2.075608 -0.063793 15 1 0 2.545955 0.329933 -0.001242 16 8 0 0.767662 -1.494345 -0.559390 17 8 0 0.213128 -1.059635 -1.758939 18 1 0 -2.903320 0.572099 -0.910961 19 8 0 -1.513908 1.072872 0.224664 20 8 0 -2.578625 0.188947 -0.089535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7309014 1.3671887 1.1871197 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2537085573 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 518.2407687411 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.017939 -0.008179 -0.013626 Ang= 2.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812148157 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.000048674 -0.000173544 0.000135586 2 1 -0.000149022 -0.000169015 0.000182268 3 1 0.000006801 0.000048242 -0.000017788 4 1 -0.000019017 -0.000025485 0.000038799 5 6 -0.000263347 0.000145304 0.000551942 6 1 -0.000017565 0.000034568 0.000072435 7 6 0.000130853 0.000281951 -0.000118648 8 1 0.000028384 0.000390151 -0.000017763 9 6 0.000090742 0.000123233 0.000148121 10 1 -0.000149447 0.000065605 0.000009914 11 1 0.000104152 -0.000003967 -0.000136146 12 6 0.000150680 0.000037182 0.000075207 13 1 0.000006457 -0.000100166 -0.000011494 14 1 0.000005021 0.000046454 -0.000071599 15 1 0.000142294 0.000181355 -0.000148684 16 8 0.000498687 -0.000305543 0.000253961 17 8 -0.000184871 -0.000388107 -0.001447961 18 1 -0.000045734 -0.000123924 -0.000670444 19 8 0.001327569 0.000845644 0.001279908 20 8 -0.001711310 -0.000909939 -0.000107612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711310 RMS 0.000448492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158307 RMS 0.000325851 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08928 -0.00121 0.00132 0.00192 0.00257 Eigenvalues --- 0.00512 0.00983 0.01210 0.02743 0.02933 Eigenvalues --- 0.03227 0.03523 0.03787 0.04289 0.04457 Eigenvalues --- 0.04474 0.04537 0.04980 0.05853 0.07105 Eigenvalues --- 0.07214 0.09948 0.11000 0.11323 0.11963 Eigenvalues --- 0.12129 0.12439 0.14684 0.14908 0.15355 Eigenvalues --- 0.16049 0.17034 0.17639 0.19833 0.21058 Eigenvalues --- 0.23697 0.25608 0.26900 0.27805 0.28323 Eigenvalues --- 0.30000 0.30304 0.31274 0.31937 0.32921 Eigenvalues --- 0.33067 0.33107 0.33257 0.33363 0.33886 Eigenvalues --- 0.34026 0.34149 0.45284 0.48392 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72599 -0.61387 -0.14363 0.10935 -0.08313 R6 A19 A33 D27 D25 1 0.07097 -0.06710 -0.06692 0.06173 0.05780 RFO step: Lambda0=1.558704562D-07 Lambda=-1.62297618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04390469 RMS(Int)= 0.05088499 Iteration 2 RMS(Cart)= 0.03210812 RMS(Int)= 0.03138259 Iteration 3 RMS(Cart)= 0.03275153 RMS(Int)= 0.01199772 Iteration 4 RMS(Cart)= 0.01965742 RMS(Int)= 0.00119504 Iteration 5 RMS(Cart)= 0.00112020 RMS(Int)= 0.00004062 Iteration 6 RMS(Cart)= 0.00000259 RMS(Int)= 0.00004059 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05767 -0.00019 0.00000 -0.00145 -0.00145 2.05622 R2 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R3 2.05768 0.00003 0.00000 -0.00012 -0.00012 2.05756 R4 2.85355 0.00032 0.00000 0.00099 0.00099 2.85453 R5 2.06004 -0.00001 0.00000 -0.00100 -0.00100 2.05904 R6 2.93634 0.00043 0.00000 -0.00260 -0.00262 2.93371 R7 2.67483 0.00073 0.00000 0.00640 0.00646 2.68129 R8 2.50771 0.00055 0.00000 0.02286 0.02283 2.53054 R9 2.85071 0.00044 0.00000 -0.00036 -0.00036 2.85035 R10 2.59963 0.00039 0.00000 0.00912 0.00912 2.60875 R11 2.37837 0.00063 0.00000 -0.00985 -0.00986 2.36852 R12 2.06865 0.00000 0.00000 0.00016 0.00016 2.06882 R13 2.06119 0.00000 0.00000 -0.00007 -0.00007 2.06111 R14 2.88298 0.00030 0.00000 0.00136 0.00136 2.88434 R15 2.05803 0.00001 0.00000 0.00022 0.00022 2.05825 R16 2.05790 0.00002 0.00000 -0.00029 -0.00029 2.05761 R17 2.05574 -0.00015 0.00000 -0.00097 -0.00097 2.05476 R18 2.62896 0.00088 0.00000 0.00949 0.00950 2.63846 R19 1.81942 0.00052 0.00000 0.00597 0.00597 1.82539 R20 2.68159 0.00216 0.00000 0.00815 0.00815 2.68974 A1 1.89983 -0.00011 0.00000 -0.00244 -0.00243 1.89740 A2 1.89515 -0.00013 0.00000 0.00028 0.00027 1.89542 A3 1.94772 0.00033 0.00000 0.00758 0.00757 1.95530 A4 1.88854 0.00001 0.00000 -0.00053 -0.00054 1.88800 A5 1.91177 -0.00010 0.00000 -0.00487 -0.00487 1.90690 A6 1.91973 -0.00001 0.00000 -0.00022 -0.00023 1.91949 A7 1.94314 -0.00026 0.00000 -0.00509 -0.00510 1.93804 A8 2.03184 0.00040 0.00000 0.00399 0.00403 2.03587 A9 1.90756 0.00006 0.00000 0.00598 0.00594 1.91350 A10 1.86864 -0.00011 0.00000 -0.00860 -0.00863 1.86001 A11 1.91682 0.00006 0.00000 0.00101 0.00107 1.91789 A12 1.78834 -0.00015 0.00000 0.00326 0.00317 1.79151 A13 1.51340 0.00008 0.00000 -0.00151 -0.00153 1.51187 A14 2.08600 0.00050 0.00000 0.01424 0.01422 2.10022 A15 2.04249 -0.00038 0.00000 -0.00308 -0.00310 2.03939 A16 1.95181 -0.00019 0.00000 -0.01117 -0.01106 1.94074 A17 1.98947 0.00006 0.00000 -0.00207 -0.00211 1.98736 A18 1.86342 -0.00006 0.00000 0.00118 0.00109 1.86451 A19 2.33770 0.00027 0.00000 0.00394 0.00375 2.34145 A20 1.89313 -0.00015 0.00000 -0.00149 -0.00153 1.89161 A21 1.87617 -0.00015 0.00000 -0.00469 -0.00469 1.87148 A22 1.99730 0.00047 0.00000 0.00538 0.00537 2.00267 A23 1.85441 0.00008 0.00000 0.00028 0.00029 1.85470 A24 1.91912 0.00001 0.00000 0.00618 0.00617 1.92529 A25 1.91786 -0.00028 0.00000 -0.00620 -0.00618 1.91167 A26 1.93624 -0.00004 0.00000 -0.00110 -0.00110 1.93514 A27 1.91481 -0.00002 0.00000 -0.00125 -0.00125 1.91356 A28 1.95264 0.00033 0.00000 0.00775 0.00775 1.96039 A29 1.89297 -0.00001 0.00000 -0.00048 -0.00048 1.89249 A30 1.87250 -0.00015 0.00000 -0.00343 -0.00343 1.86907 A31 1.89297 -0.00011 0.00000 -0.00175 -0.00175 1.89121 A32 1.82454 0.00030 0.00000 0.00049 0.00052 1.82506 A33 1.62631 -0.00039 0.00000 -0.00536 -0.00547 1.62084 A34 1.94490 0.00022 0.00000 0.01709 0.01709 1.96200 A35 1.76609 0.00034 0.00000 0.03147 0.03147 1.79756 D1 3.10683 -0.00001 0.00000 -0.00317 -0.00316 3.10367 D2 -1.02823 -0.00006 0.00000 -0.01609 -0.01608 -1.04431 D3 0.98623 0.00004 0.00000 -0.00515 -0.00516 0.98107 D4 -1.07129 0.00000 0.00000 -0.00459 -0.00459 -1.07588 D5 1.07684 -0.00005 0.00000 -0.01752 -0.01751 1.05933 D6 3.09130 0.00005 0.00000 -0.00657 -0.00659 3.08470 D7 1.00228 -0.00005 0.00000 -0.00835 -0.00835 0.99394 D8 -3.13277 -0.00011 0.00000 -0.02127 -0.02126 3.12915 D9 -1.11831 0.00000 0.00000 -0.01033 -0.01035 -1.12866 D10 2.62525 0.00012 0.00000 -0.00232 -0.00227 2.62298 D11 0.64784 0.00019 0.00000 0.00899 0.00900 0.65684 D12 -1.64505 0.00016 0.00000 -0.00602 -0.00602 -1.65108 D13 -1.47158 -0.00003 0.00000 -0.01329 -0.01324 -1.48482 D14 2.83420 0.00004 0.00000 -0.00198 -0.00197 2.83223 D15 0.54130 0.00001 0.00000 -0.01700 -0.01699 0.52431 D16 0.54503 -0.00007 0.00000 -0.01408 -0.01402 0.53102 D17 -1.43237 0.00001 0.00000 -0.00277 -0.00275 -1.43512 D18 2.55792 -0.00003 0.00000 -0.01779 -0.01777 2.54015 D19 -2.95994 -0.00035 0.00000 -0.00898 -0.00894 -2.96888 D20 1.18681 -0.00010 0.00000 -0.00719 -0.00714 1.17966 D21 -0.79460 0.00007 0.00000 0.00058 0.00068 -0.79393 D22 -0.19678 -0.00016 0.00000 0.03058 0.03063 -0.16615 D23 1.90761 0.00039 0.00000 0.04355 0.04359 1.95120 D24 -2.25982 0.00021 0.00000 0.03506 0.03514 -2.22468 D25 -1.04618 0.00002 0.00000 -0.06242 -0.06249 -1.10867 D26 -3.04450 0.00009 0.00000 -0.05961 -0.05969 -3.10419 D27 1.10342 0.00025 0.00000 -0.05176 -0.05184 1.05157 D28 -2.77341 -0.00021 0.00000 -0.06046 -0.06040 -2.83382 D29 1.51145 -0.00015 0.00000 -0.05765 -0.05760 1.45385 D30 -0.62381 0.00001 0.00000 -0.04981 -0.04976 -0.67357 D31 1.32259 -0.00012 0.00000 -0.05140 -0.05137 1.27122 D32 -0.67573 -0.00005 0.00000 -0.04859 -0.04857 -0.72429 D33 -2.81099 0.00011 0.00000 -0.04074 -0.04072 -2.85171 D34 -0.78049 0.00005 0.00000 -0.01553 -0.01553 -0.79602 D35 0.94745 -0.00001 0.00000 -0.02025 -0.02029 0.92716 D36 3.11160 -0.00026 0.00000 -0.03505 -0.03500 3.07660 D37 -0.25698 0.00025 0.00000 -0.03063 -0.03058 -0.28756 D38 1.03104 -0.00010 0.00000 -0.04578 -0.04579 0.98525 D39 3.12220 -0.00016 0.00000 -0.04787 -0.04788 3.07432 D40 -1.05930 -0.00010 0.00000 -0.04587 -0.04588 -1.10518 D41 -3.11662 0.00004 0.00000 -0.03912 -0.03910 3.12746 D42 -1.02546 -0.00001 0.00000 -0.04121 -0.04120 -1.06665 D43 1.07622 0.00004 0.00000 -0.03921 -0.03920 1.03703 D44 -1.08138 -0.00002 0.00000 -0.03879 -0.03879 -1.12017 D45 1.00978 -0.00008 0.00000 -0.04088 -0.04088 0.96890 D46 3.11146 -0.00002 0.00000 -0.03888 -0.03888 3.07258 D47 0.61293 -0.00018 0.00000 0.01041 0.01039 0.62332 D48 -1.83257 0.00072 0.00000 0.71350 0.71350 -1.11907 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.713772 0.001800 NO RMS Displacement 0.110829 0.001200 NO Predicted change in Energy=-9.689874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487796 -1.253959 1.728664 2 1 0 1.501717 -0.864114 1.791554 3 1 0 -0.107298 -0.810723 2.526648 4 1 0 0.519347 -2.330800 1.886566 5 6 0 -0.156019 -0.946192 0.397291 6 1 0 -1.155392 -1.376171 0.337301 7 6 0 -0.296037 0.553631 0.021742 8 1 0 -0.195294 0.161772 -1.254775 9 6 0 0.793708 1.533346 0.379097 10 1 0 0.871436 1.580434 1.470090 11 1 0 0.460787 2.519694 0.053680 12 6 0 2.156199 1.225923 -0.236352 13 1 0 2.086591 1.162866 -1.321471 14 1 0 2.859620 2.017139 0.018099 15 1 0 2.563358 0.280236 0.113210 16 8 0 0.652130 -1.455029 -0.652089 17 8 0 0.094328 -0.921168 -1.815385 18 1 0 -2.542892 0.324091 -1.007974 19 8 0 -1.496826 1.163037 0.325865 20 8 0 -2.617980 0.368891 -0.045986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088104 0.000000 3 H 1.089667 1.769786 0.000000 4 H 1.088814 1.767837 1.764377 0.000000 5 C 1.510554 2.167670 2.134218 2.142708 0.000000 6 H 2.156593 3.072016 2.492283 2.473113 1.089600 7 C 2.606791 2.893813 2.858608 3.530207 1.552454 8 H 3.372212 3.634888 3.905464 4.073285 1.989585 9 C 3.111910 2.871259 3.304307 4.156846 2.655263 10 H 2.871903 2.544879 2.791391 3.949073 2.930938 11 H 4.128772 3.943843 4.186881 5.185576 3.537073 12 C 3.576964 2.984795 4.111631 4.453801 3.235110 13 H 4.207198 3.760539 4.849353 4.995344 3.525843 14 H 4.387671 3.645636 4.805436 5.279452 4.244902 15 H 3.044898 2.292042 3.761286 3.760357 2.996637 16 O 2.394873 2.653746 3.331100 2.688749 1.418879 17 O 3.581319 3.872210 4.348114 3.983985 2.226934 18 H 4.377728 5.060440 4.439986 4.980373 3.047221 19 O 3.427600 3.904977 3.266491 4.325233 2.500343 20 O 3.927960 4.676404 3.783313 4.567921 2.826161 6 7 8 9 10 6 H 0.000000 7 C 2.135932 0.000000 8 H 2.412833 1.339103 0.000000 9 C 3.502289 1.508339 2.351356 0.000000 10 H 3.759356 2.124859 3.251984 1.094772 0.000000 11 H 4.227321 2.106942 2.775300 1.090695 1.748445 12 C 4.250483 2.555787 2.774729 1.526326 2.165234 13 H 4.439447 2.802197 2.492717 2.168118 3.073073 14 H 5.266570 3.478510 3.794086 2.152294 2.500373 15 H 4.077131 2.873891 3.081489 2.184638 2.528683 16 O 2.062098 2.321161 1.922344 3.164455 3.710225 17 O 2.530392 2.387981 1.253365 3.365935 4.201934 18 H 2.574066 2.482209 2.366109 3.810402 4.401912 19 O 2.562087 1.380493 2.279240 2.320884 2.663106 20 O 2.308964 2.330265 2.715414 3.629912 3.992787 11 12 13 14 15 11 H 0.000000 12 C 2.152298 0.000000 13 H 2.524928 1.089177 0.000000 14 H 2.451168 1.088838 1.766863 0.000000 15 H 3.072380 1.087334 1.750615 1.764553 0.000000 16 O 4.041429 3.102025 3.059269 4.168706 2.692511 17 O 3.932839 3.369667 2.925109 4.431946 3.355437 18 H 3.869092 4.846665 4.715288 5.753813 5.228075 19 O 2.397259 3.696570 3.943931 4.450036 4.160487 20 O 3.756953 4.854228 4.938649 5.720570 5.184541 16 17 18 19 20 16 O 0.000000 17 O 1.396212 0.000000 18 H 3.674247 3.026138 0.000000 19 O 3.525433 3.385355 1.891352 0.000000 20 O 3.793108 3.485920 0.965954 1.423351 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548019 -1.130684 1.816464 2 1 0 1.555706 -0.720781 1.839197 3 1 0 -0.049958 -0.630909 2.578055 4 1 0 0.598164 -2.189609 2.064815 5 6 0 -0.107995 -0.947272 0.468214 6 1 0 -1.100459 -1.396682 0.451671 7 6 0 -0.274741 0.512864 -0.032096 8 1 0 -0.174486 0.015795 -1.271479 9 6 0 0.800637 1.536624 0.233543 10 1 0 0.883499 1.677319 1.316069 11 1 0 0.449750 2.486375 -0.172000 12 6 0 2.164648 1.199883 -0.362903 13 1 0 2.090201 1.043905 -1.438279 14 1 0 2.856308 2.020954 -0.181195 15 1 0 2.589224 0.293874 0.062747 16 8 0 0.702720 -1.530328 -0.539756 17 8 0 0.129893 -1.106036 -1.740278 18 1 0 -2.523065 0.160984 -1.023350 19 8 0 -1.483740 1.126633 0.227464 20 8 0 -2.593659 0.286018 -0.068127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7215486 1.3663386 1.1840500 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.7144146770 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 517.7011941137 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.014358 -0.004797 0.014090 Ang= 2.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 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) = -497.811680392 A.U. after 18 cycles NFock= 18 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 -0.000449342 0.000269628 -0.000019780 2 1 0.000136446 0.000216487 -0.000356483 3 1 -0.000070433 -0.000104770 0.000065423 4 1 -0.000000256 -0.000028350 -0.000072520 5 6 0.001458008 -0.000031446 -0.001655006 6 1 -0.000421040 -0.000773480 0.000268479 7 6 -0.003580305 0.002556963 0.003620555 8 1 0.000678576 -0.001478362 -0.001493453 9 6 0.000051086 -0.000045966 -0.000209252 10 1 0.000286620 -0.000215857 0.000020637 11 1 -0.000171170 -0.000023184 0.000223729 12 6 -0.000393182 -0.000175577 -0.000425474 13 1 0.000042742 0.000224079 -0.000056145 14 1 -0.000002379 -0.000017171 0.000073912 15 1 -0.000055450 -0.000180543 0.000289928 16 8 -0.001178003 0.000429688 0.000503666 17 8 -0.000680060 0.001375549 0.002057287 18 1 -0.000363631 0.001326877 -0.000612123 19 8 0.002397311 -0.002373834 -0.003625097 20 8 0.002314462 -0.000950728 0.001401718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625097 RMS 0.001209566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005292373 RMS 0.000732273 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08908 0.00130 0.00192 0.00254 0.00333 Eigenvalues --- 0.00588 0.00992 0.01210 0.02748 0.02935 Eigenvalues --- 0.03227 0.03523 0.03787 0.04289 0.04458 Eigenvalues --- 0.04474 0.04537 0.04980 0.05854 0.07107 Eigenvalues --- 0.07215 0.09947 0.11000 0.11330 0.11967 Eigenvalues --- 0.12130 0.12449 0.14685 0.14910 0.15374 Eigenvalues --- 0.16050 0.17039 0.17640 0.19833 0.21062 Eigenvalues --- 0.23705 0.25608 0.26930 0.27824 0.28332 Eigenvalues --- 0.30006 0.30304 0.31309 0.31941 0.32921 Eigenvalues --- 0.33067 0.33107 0.33257 0.33363 0.33887 Eigenvalues --- 0.34031 0.34157 0.45509 0.48393 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72601 0.61513 0.14263 -0.10911 0.08255 R6 A19 A33 D27 D25 1 -0.07115 0.06790 0.06498 -0.06343 -0.05988 RFO step: Lambda0=3.237060561D-05 Lambda=-1.18830285D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03459940 RMS(Int)= 0.02185990 Iteration 2 RMS(Cart)= 0.03268944 RMS(Int)= 0.00388783 Iteration 3 RMS(Cart)= 0.00438687 RMS(Int)= 0.00004974 Iteration 4 RMS(Cart)= 0.00006947 RMS(Int)= 0.00000587 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00019 0.00000 0.00079 0.00079 2.05701 R2 2.05917 0.00005 0.00000 0.00006 0.00006 2.05924 R3 2.05756 0.00002 0.00000 0.00014 0.00014 2.05770 R4 2.85453 -0.00057 0.00000 -0.00059 -0.00059 2.85394 R5 2.05904 0.00068 0.00000 0.00150 0.00150 2.06054 R6 2.93371 -0.00027 0.00000 0.00361 0.00361 2.93732 R7 2.68129 -0.00169 0.00000 -0.00560 -0.00560 2.67570 R8 2.53054 0.00022 0.00000 -0.01657 -0.01657 2.51397 R9 2.85035 -0.00048 0.00000 0.00030 0.00030 2.85065 R10 2.60875 -0.00529 0.00000 -0.01157 -0.01157 2.59718 R11 2.36852 -0.00186 0.00000 0.01220 0.01220 2.38072 R12 2.06882 0.00003 0.00000 -0.00013 -0.00013 2.06869 R13 2.06111 -0.00003 0.00000 -0.00002 -0.00002 2.06109 R14 2.88434 -0.00029 0.00000 -0.00052 -0.00052 2.88381 R15 2.05825 0.00004 0.00000 -0.00006 -0.00006 2.05819 R16 2.05761 0.00000 0.00000 0.00024 0.00024 2.05785 R17 2.05476 0.00023 0.00000 0.00068 0.00068 2.05544 R18 2.63846 -0.00063 0.00000 -0.00615 -0.00615 2.63231 R19 1.82539 0.00052 0.00000 -0.00233 -0.00233 1.82306 R20 2.68974 -0.00195 0.00000 -0.00160 -0.00160 2.68814 A1 1.89740 0.00022 0.00000 0.00152 0.00152 1.89892 A2 1.89542 0.00024 0.00000 -0.00010 -0.00010 1.89532 A3 1.95530 -0.00058 0.00000 -0.00417 -0.00417 1.95113 A4 1.88800 -0.00002 0.00000 0.00011 0.00011 1.88811 A5 1.90690 0.00018 0.00000 0.00252 0.00252 1.90942 A6 1.91949 -0.00001 0.00000 0.00024 0.00024 1.91973 A7 1.93804 -0.00009 0.00000 0.00033 0.00033 1.93836 A8 2.03587 -0.00057 0.00000 -0.00235 -0.00234 2.03353 A9 1.91350 0.00025 0.00000 -0.00178 -0.00178 1.91171 A10 1.86001 0.00053 0.00000 0.00529 0.00529 1.86530 A11 1.91789 -0.00018 0.00000 -0.00075 -0.00075 1.91714 A12 1.79151 0.00007 0.00000 -0.00072 -0.00072 1.79078 A13 1.51187 -0.00011 0.00000 0.00204 0.00206 1.51393 A14 2.10022 -0.00038 0.00000 -0.00780 -0.00781 2.09242 A15 2.03939 -0.00009 0.00000 0.00006 0.00006 2.03945 A16 1.94074 0.00021 0.00000 0.00606 0.00608 1.94682 A17 1.98736 -0.00054 0.00000 -0.00366 -0.00367 1.98369 A18 1.86451 0.00069 0.00000 0.00328 0.00327 1.86778 A19 2.34145 -0.00057 0.00000 -0.00352 -0.00352 2.33792 A20 1.89161 0.00022 0.00000 0.00236 0.00234 1.89395 A21 1.87148 0.00016 0.00000 0.00242 0.00242 1.87390 A22 2.00267 -0.00061 0.00000 -0.00464 -0.00465 1.99802 A23 1.85470 -0.00007 0.00000 0.00047 0.00047 1.85517 A24 1.92529 0.00005 0.00000 -0.00304 -0.00304 1.92225 A25 1.91167 0.00028 0.00000 0.00294 0.00294 1.91461 A26 1.93514 0.00010 0.00000 0.00078 0.00078 1.93591 A27 1.91356 -0.00003 0.00000 0.00053 0.00053 1.91409 A28 1.96039 -0.00032 0.00000 -0.00384 -0.00384 1.95655 A29 1.89249 -0.00004 0.00000 -0.00008 -0.00008 1.89241 A30 1.86907 0.00021 0.00000 0.00236 0.00236 1.87143 A31 1.89121 0.00009 0.00000 0.00037 0.00037 1.89158 A32 1.82506 -0.00025 0.00000 -0.00070 -0.00070 1.82436 A33 1.62084 0.00062 0.00000 0.00159 0.00158 1.62242 A34 1.96200 -0.00163 0.00000 -0.01226 -0.01226 1.94974 A35 1.79756 -0.00077 0.00000 -0.01977 -0.01977 1.77779 D1 3.10367 -0.00011 0.00000 0.00047 0.00047 3.10413 D2 -1.04431 0.00010 0.00000 0.00612 0.00612 -1.03819 D3 0.98107 0.00001 0.00000 0.00239 0.00239 0.98346 D4 -1.07588 -0.00009 0.00000 0.00139 0.00139 -1.07449 D5 1.05933 0.00012 0.00000 0.00705 0.00704 1.06637 D6 3.08470 0.00003 0.00000 0.00332 0.00331 3.08802 D7 0.99394 -0.00002 0.00000 0.00319 0.00319 0.99713 D8 3.12915 0.00019 0.00000 0.00885 0.00885 3.13799 D9 -1.12866 0.00010 0.00000 0.00512 0.00512 -1.12354 D10 2.62298 0.00024 0.00000 -0.00171 -0.00171 2.62127 D11 0.65684 0.00012 0.00000 -0.00865 -0.00865 0.64819 D12 -1.65108 -0.00045 0.00000 -0.00476 -0.00476 -1.65584 D13 -1.48482 0.00015 0.00000 0.00137 0.00138 -1.48344 D14 2.83223 0.00003 0.00000 -0.00557 -0.00557 2.82666 D15 0.52431 -0.00054 0.00000 -0.00168 -0.00168 0.52263 D16 0.53102 0.00019 0.00000 0.00229 0.00230 0.53331 D17 -1.43512 0.00007 0.00000 -0.00465 -0.00465 -1.43977 D18 2.54015 -0.00050 0.00000 -0.00076 -0.00076 2.53938 D19 -2.96888 0.00037 0.00000 0.00307 0.00308 -2.96580 D20 1.17966 0.00043 0.00000 0.00432 0.00432 1.18398 D21 -0.79393 -0.00014 0.00000 -0.00104 -0.00103 -0.79496 D22 -0.16615 0.00022 0.00000 -0.00195 -0.00195 -0.16810 D23 1.95120 -0.00021 0.00000 -0.00856 -0.00854 1.94266 D24 -2.22468 0.00046 0.00000 -0.00236 -0.00236 -2.22704 D25 -1.10867 0.00010 0.00000 0.03500 0.03499 -1.07368 D26 -3.10419 -0.00002 0.00000 0.03207 0.03206 -3.07213 D27 1.05157 -0.00009 0.00000 0.02956 0.02955 1.08113 D28 -2.83382 0.00028 0.00000 0.03225 0.03227 -2.80155 D29 1.45385 0.00016 0.00000 0.02932 0.02933 1.48319 D30 -0.67357 0.00009 0.00000 0.02682 0.02683 -0.64674 D31 1.27122 0.00035 0.00000 0.03071 0.03071 1.30193 D32 -0.72429 0.00024 0.00000 0.02778 0.02777 -0.69652 D33 -2.85171 0.00016 0.00000 0.02527 0.02527 -2.82645 D34 -0.79602 0.00007 0.00000 -0.00394 -0.00395 -0.79997 D35 0.92716 -0.00043 0.00000 -0.00350 -0.00350 0.92366 D36 3.07660 -0.00001 0.00000 0.00421 0.00422 3.08082 D37 -0.28756 -0.00026 0.00000 0.00140 0.00141 -0.28615 D38 0.98525 0.00012 0.00000 0.01369 0.01368 0.99893 D39 3.07432 0.00011 0.00000 0.01441 0.01441 3.08873 D40 -1.10518 0.00000 0.00000 0.01273 0.01272 -1.09246 D41 3.12746 0.00001 0.00000 0.01100 0.01101 3.13847 D42 -1.06665 0.00000 0.00000 0.01173 0.01173 -1.05492 D43 1.03703 -0.00011 0.00000 0.01004 0.01005 1.04708 D44 -1.12017 0.00012 0.00000 0.01155 0.01154 -1.10863 D45 0.96890 0.00011 0.00000 0.01227 0.01227 0.98117 D46 3.07258 0.00000 0.00000 0.01058 0.01059 3.08316 D47 0.62332 0.00046 0.00000 0.00099 0.00099 0.62431 D48 -1.11907 -0.00239 0.00000 -0.41443 -0.41443 -1.53350 Item Value Threshold Converged? Maximum Force 0.005292 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.470638 0.001800 NO RMS Displacement 0.064597 0.001200 NO Predicted change in Energy=-6.865802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498528 -1.248176 1.744515 2 1 0 1.505664 -0.840040 1.807660 3 1 0 -0.109126 -0.807535 2.534477 4 1 0 0.548138 -2.322743 1.913409 5 6 0 -0.138210 -0.964926 0.404680 6 1 0 -1.131131 -1.410970 0.340594 7 6 0 -0.289337 0.531053 0.010655 8 1 0 -0.174081 0.131313 -1.252959 9 6 0 0.789758 1.518335 0.379965 10 1 0 0.874915 1.548318 1.470941 11 1 0 0.445803 2.506675 0.072607 12 6 0 2.151532 1.230046 -0.245563 13 1 0 2.080788 1.194259 -1.331821 14 1 0 2.854236 2.015706 0.027922 15 1 0 2.558832 0.276264 0.082285 16 8 0 0.685327 -1.474790 -0.628108 17 8 0 0.134861 -0.960738 -1.799886 18 1 0 -2.721430 0.573142 -1.013325 19 8 0 -1.494580 1.128497 0.292320 20 8 0 -2.591209 0.309214 -0.094589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088525 0.000000 3 H 1.089701 1.771120 0.000000 4 H 1.088890 1.768176 1.764533 0.000000 5 C 1.510239 2.164780 2.135803 2.142662 0.000000 6 H 2.157147 3.070983 2.494344 2.474878 1.090392 7 C 2.606272 2.886373 2.862511 3.530720 1.554364 8 H 3.367527 3.623873 3.902605 4.070611 1.987660 9 C 3.098450 2.848292 3.295389 4.142911 2.651099 10 H 2.834940 2.493085 2.765770 3.909945 2.911998 11 H 4.110591 3.915893 4.165662 5.169362 3.536009 12 C 3.582516 2.986323 4.122006 4.455821 3.237845 13 H 4.234722 3.784901 4.873516 5.024920 3.549854 14 H 4.375954 3.625106 4.799481 5.262631 4.240383 15 H 3.054796 2.309159 3.782310 3.761747 2.986390 16 O 2.390729 2.647418 3.328412 2.682750 1.415918 17 O 3.574584 3.861096 4.343928 3.976734 2.221418 18 H 4.614218 5.274786 4.617066 5.257566 3.324067 19 O 3.424897 3.895235 3.270316 4.325700 2.496956 20 O 3.918448 4.660869 3.784158 4.562318 2.808898 6 7 8 9 10 6 H 0.000000 7 C 2.142179 0.000000 8 H 2.415366 1.330337 0.000000 9 C 3.503170 1.508496 2.349310 0.000000 10 H 3.749572 2.126674 3.244676 1.094705 0.000000 11 H 4.231606 2.108874 2.789932 1.090683 1.748692 12 C 4.253755 2.551878 2.762343 1.526049 2.162738 13 H 4.461010 2.803493 2.494094 2.168408 3.071638 14 H 5.265266 3.476570 3.789761 2.152529 2.493686 15 H 4.065626 2.860439 3.045111 2.181967 2.526275 16 O 2.059606 2.319783 1.925770 3.160050 3.685258 17 O 2.527271 2.383998 1.259822 3.365479 4.188240 18 H 2.880772 2.639202 2.596464 3.893982 4.478420 19 O 2.565798 1.374368 2.264063 2.319020 2.679534 20 O 2.297878 2.314931 2.686257 3.621894 4.000035 11 12 13 14 15 11 H 0.000000 12 C 2.154188 0.000000 13 H 2.523495 1.089147 0.000000 14 H 2.458373 1.088966 1.766889 0.000000 15 H 3.072413 1.087694 1.752408 1.765185 0.000000 16 O 4.049745 3.100361 3.092950 4.161502 2.660990 17 O 3.952957 3.358932 2.941042 4.426635 3.308833 18 H 3.866415 4.976620 4.852683 5.852627 5.400895 19 O 2.390133 3.686972 3.927520 4.446262 4.147357 20 O 3.752364 4.833665 4.913410 5.707889 5.153183 16 17 18 19 20 16 O 0.000000 17 O 1.392957 0.000000 18 H 3.993547 3.336146 0.000000 19 O 3.517995 3.375990 1.875711 0.000000 20 O 3.768687 3.457206 0.964724 1.422505 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576228 -1.153483 1.795055 2 1 0 1.576806 -0.725190 1.812226 3 1 0 -0.022634 -0.678084 2.571461 4 1 0 0.649113 -2.215395 2.024646 5 6 0 -0.093696 -0.959616 0.455488 6 1 0 -1.079388 -1.425559 0.439255 7 6 0 -0.280541 0.508095 -0.020919 8 1 0 -0.184616 0.037534 -1.261550 9 6 0 0.787783 1.533515 0.266761 10 1 0 0.895345 1.628383 1.352031 11 1 0 0.419335 2.496264 -0.089538 12 6 0 2.141138 1.232660 -0.371001 13 1 0 2.048189 1.132518 -1.451544 14 1 0 2.834901 2.044812 -0.158988 15 1 0 2.572704 0.306680 0.002351 16 8 0 0.717120 -1.514546 -0.564048 17 8 0 0.132736 -1.079046 -1.751130 18 1 0 -2.734035 0.448903 -0.991615 19 8 0 -1.490350 1.100205 0.252309 20 8 0 -2.579657 0.241150 -0.062261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7240094 1.3698482 1.1878126 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1001193682 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 518.0870628184 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.009134 -0.003737 -0.005031 Ang= -1.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812252290 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000102234 0.000047164 -0.000047322 2 1 0.000019404 -0.000005222 0.000041715 3 1 -0.000009833 -0.000013512 -0.000000673 4 1 0.000010403 -0.000004747 -0.000002057 5 6 -0.000330910 0.000053728 0.000245673 6 1 0.000050295 0.000206032 -0.000124843 7 6 0.000740281 -0.000801386 -0.000314722 8 1 -0.000077274 0.000033561 0.000224769 9 6 -0.000034268 -0.000045141 -0.000045899 10 1 0.000052361 -0.000033870 0.000020540 11 1 -0.000047996 0.000021130 0.000063206 12 6 -0.000012231 0.000019766 -0.000024130 13 1 0.000005270 0.000030910 -0.000005700 14 1 0.000020469 -0.000025525 0.000027614 15 1 -0.000017526 -0.000012293 -0.000022529 16 8 0.000045349 0.000034997 -0.000378074 17 8 0.000336143 -0.000226199 0.000111854 18 1 -0.000019262 0.000015843 0.000216289 19 8 -0.001458929 0.000357651 -0.000125543 20 8 0.000626020 0.000347111 0.000139834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458929 RMS 0.000282648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104474 RMS 0.000151647 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08947 0.00137 0.00193 0.00253 0.00336 Eigenvalues --- 0.00640 0.01033 0.01213 0.02754 0.02936 Eigenvalues --- 0.03228 0.03524 0.03787 0.04289 0.04458 Eigenvalues --- 0.04474 0.04537 0.04979 0.05854 0.07111 Eigenvalues --- 0.07215 0.09947 0.11001 0.11332 0.11971 Eigenvalues --- 0.12130 0.12456 0.14686 0.14911 0.15385 Eigenvalues --- 0.16050 0.17048 0.17646 0.19834 0.21064 Eigenvalues --- 0.23717 0.25609 0.26944 0.27838 0.28333 Eigenvalues --- 0.30013 0.30336 0.31361 0.31949 0.32922 Eigenvalues --- 0.33068 0.33107 0.33257 0.33363 0.33888 Eigenvalues --- 0.34037 0.34161 0.45554 0.48392 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72575 -0.61502 -0.14352 0.10948 -0.08242 R6 A19 A33 D27 D25 1 0.07104 -0.06762 -0.06571 0.06380 0.06040 RFO step: Lambda0=6.160058880D-07 Lambda=-4.95516870D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02092732 RMS(Int)= 0.00024085 Iteration 2 RMS(Cart)= 0.00026733 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 0.00002 0.00000 0.00016 0.00016 2.05718 R2 2.05924 0.00000 0.00000 0.00001 0.00001 2.05924 R3 2.05770 0.00000 0.00000 -0.00002 -0.00002 2.05769 R4 2.85394 0.00004 0.00000 -0.00007 -0.00007 2.85387 R5 2.06054 -0.00012 0.00000 -0.00072 -0.00072 2.05982 R6 2.93732 -0.00019 0.00000 -0.00163 -0.00163 2.93569 R7 2.67570 0.00024 0.00000 0.00156 0.00156 2.67726 R8 2.51397 -0.00007 0.00000 0.00068 0.00067 2.51464 R9 2.85065 -0.00005 0.00000 0.00016 0.00016 2.85080 R10 2.59718 0.00110 0.00000 0.00507 0.00507 2.60225 R11 2.38072 0.00019 0.00000 -0.00192 -0.00192 2.37879 R12 2.06869 0.00002 0.00000 -0.00005 -0.00005 2.06864 R13 2.06109 0.00002 0.00000 0.00002 0.00002 2.06111 R14 2.88381 0.00000 0.00000 -0.00011 -0.00011 2.88371 R15 2.05819 0.00000 0.00000 -0.00001 -0.00001 2.05818 R16 2.05785 0.00000 0.00000 0.00001 0.00001 2.05786 R17 2.05544 0.00000 0.00000 -0.00002 -0.00002 2.05542 R18 2.63231 -0.00029 0.00000 -0.00092 -0.00091 2.63139 R19 1.82306 -0.00020 0.00000 -0.00106 -0.00106 1.82200 R20 2.68814 -0.00077 0.00000 -0.00469 -0.00469 2.68345 A1 1.89892 -0.00002 0.00000 0.00024 0.00024 1.89916 A2 1.89532 -0.00003 0.00000 -0.00018 -0.00018 1.89514 A3 1.95113 0.00006 0.00000 -0.00056 -0.00056 1.95057 A4 1.88811 0.00000 0.00000 0.00006 0.00006 1.88817 A5 1.90942 -0.00001 0.00000 0.00062 0.00062 1.91004 A6 1.91973 -0.00001 0.00000 -0.00016 -0.00016 1.91957 A7 1.93836 0.00012 0.00000 0.00267 0.00267 1.94104 A8 2.03353 0.00001 0.00000 0.00036 0.00036 2.03389 A9 1.91171 -0.00007 0.00000 -0.00204 -0.00203 1.90968 A10 1.86530 -0.00012 0.00000 -0.00006 -0.00007 1.86524 A11 1.91714 0.00001 0.00000 -0.00005 -0.00005 1.91709 A12 1.79078 0.00004 0.00000 -0.00117 -0.00118 1.78960 A13 1.51393 -0.00004 0.00000 -0.00076 -0.00077 1.51316 A14 2.09242 0.00001 0.00000 -0.00138 -0.00137 2.09105 A15 2.03945 0.00007 0.00000 0.00195 0.00195 2.04140 A16 1.94682 -0.00004 0.00000 0.00001 0.00001 1.94683 A17 1.98369 0.00014 0.00000 0.00395 0.00395 1.98764 A18 1.86778 -0.00011 0.00000 -0.00268 -0.00269 1.86509 A19 2.33792 0.00005 0.00000 0.00061 0.00058 2.33850 A20 1.89395 -0.00001 0.00000 -0.00098 -0.00098 1.89297 A21 1.87390 0.00001 0.00000 0.00075 0.00075 1.87465 A22 1.99802 -0.00001 0.00000 0.00053 0.00053 1.99855 A23 1.85517 -0.00001 0.00000 -0.00035 -0.00035 1.85482 A24 1.92225 0.00000 0.00000 -0.00104 -0.00104 1.92121 A25 1.91461 0.00001 0.00000 0.00105 0.00105 1.91567 A26 1.93591 0.00000 0.00000 -0.00013 -0.00013 1.93578 A27 1.91409 0.00001 0.00000 0.00049 0.00049 1.91458 A28 1.95655 -0.00001 0.00000 -0.00119 -0.00119 1.95536 A29 1.89241 0.00000 0.00000 -0.00016 -0.00016 1.89225 A30 1.87143 0.00000 0.00000 0.00037 0.00037 1.87180 A31 1.89158 -0.00001 0.00000 0.00066 0.00066 1.89224 A32 1.82436 0.00001 0.00000 0.00049 0.00048 1.82485 A33 1.62242 -0.00002 0.00000 0.00101 0.00099 1.62341 A34 1.94974 -0.00003 0.00000 0.00039 0.00039 1.95014 A35 1.77779 -0.00002 0.00000 -0.00068 -0.00068 1.77711 D1 3.10413 0.00004 0.00000 -0.00206 -0.00206 3.10207 D2 -1.03819 -0.00001 0.00000 0.00038 0.00038 -1.03781 D3 0.98346 -0.00001 0.00000 -0.00238 -0.00238 0.98108 D4 -1.07449 0.00005 0.00000 -0.00171 -0.00171 -1.07620 D5 1.06637 0.00000 0.00000 0.00073 0.00073 1.06710 D6 3.08802 0.00000 0.00000 -0.00203 -0.00203 3.08599 D7 0.99713 0.00003 0.00000 -0.00135 -0.00135 0.99578 D8 3.13799 -0.00002 0.00000 0.00108 0.00109 3.13908 D9 -1.12354 -0.00001 0.00000 -0.00167 -0.00167 -1.12521 D10 2.62127 -0.00011 0.00000 0.00255 0.00255 2.62382 D11 0.64819 -0.00004 0.00000 0.00325 0.00325 0.65144 D12 -1.65584 0.00004 0.00000 0.00696 0.00696 -1.64888 D13 -1.48344 -0.00003 0.00000 0.00631 0.00630 -1.47714 D14 2.82666 0.00003 0.00000 0.00700 0.00700 2.83367 D15 0.52263 0.00011 0.00000 0.01072 0.01072 0.53335 D16 0.53331 -0.00005 0.00000 0.00571 0.00570 0.53901 D17 -1.43977 0.00002 0.00000 0.00640 0.00640 -1.43337 D18 2.53938 0.00010 0.00000 0.01012 0.01011 2.54950 D19 -2.96580 0.00001 0.00000 0.00062 0.00062 -2.96518 D20 1.18398 -0.00010 0.00000 -0.00135 -0.00136 1.18263 D21 -0.79496 0.00000 0.00000 -0.00069 -0.00068 -0.79564 D22 -0.16810 -0.00005 0.00000 -0.01405 -0.01405 -0.18215 D23 1.94266 -0.00006 0.00000 -0.01587 -0.01587 1.92680 D24 -2.22704 -0.00014 0.00000 -0.01652 -0.01652 -2.24355 D25 -1.07368 0.00003 0.00000 0.02976 0.02975 -1.04393 D26 -3.07213 0.00003 0.00000 0.03027 0.03027 -3.04187 D27 1.08113 0.00002 0.00000 0.02803 0.02802 1.10915 D28 -2.80155 0.00010 0.00000 0.03138 0.03138 -2.77016 D29 1.48319 0.00010 0.00000 0.03189 0.03190 1.51508 D30 -0.64674 0.00008 0.00000 0.02965 0.02966 -0.61708 D31 1.30193 0.00003 0.00000 0.02828 0.02828 1.33021 D32 -0.69652 0.00003 0.00000 0.02880 0.02880 -0.66772 D33 -2.82645 0.00001 0.00000 0.02655 0.02656 -2.79989 D34 -0.79997 0.00008 0.00000 0.01742 0.01743 -0.78254 D35 0.92366 0.00015 0.00000 0.01979 0.01979 0.94345 D36 3.08082 0.00011 0.00000 0.02045 0.02044 3.10126 D37 -0.28615 0.00003 0.00000 0.01388 0.01388 -0.27227 D38 0.99893 0.00003 0.00000 0.01664 0.01664 1.01557 D39 3.08873 0.00004 0.00000 0.01667 0.01667 3.10540 D40 -1.09246 0.00003 0.00000 0.01706 0.01706 -1.07540 D41 3.13847 0.00001 0.00000 0.01493 0.01493 -3.12978 D42 -1.05492 0.00002 0.00000 0.01497 0.01497 -1.03995 D43 1.04708 0.00001 0.00000 0.01536 0.01536 1.06243 D44 -1.10863 0.00001 0.00000 0.01452 0.01452 -1.09411 D45 0.98117 0.00002 0.00000 0.01455 0.01455 0.99572 D46 3.08316 0.00001 0.00000 0.01494 0.01494 3.09810 D47 0.62431 -0.00009 0.00000 -0.00533 -0.00533 0.61898 D48 -1.53350 -0.00015 0.00000 -0.05155 -0.05155 -1.58505 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.094585 0.001800 NO RMS Displacement 0.020935 0.001200 NO Predicted change in Energy=-2.484587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483796 -1.247198 1.754333 2 1 0 1.490366 -0.838998 1.826893 3 1 0 -0.132243 -0.804364 2.536543 4 1 0 0.531653 -2.321285 1.926703 5 6 0 -0.137774 -0.967962 0.406597 6 1 0 -1.129163 -1.414398 0.329371 7 6 0 -0.283539 0.525824 0.005691 8 1 0 -0.157720 0.119946 -1.255330 9 6 0 0.795106 1.511599 0.380640 10 1 0 0.891623 1.521692 1.471007 11 1 0 0.443596 2.504007 0.095729 12 6 0 2.151944 1.240451 -0.262881 13 1 0 2.073700 1.239267 -1.349207 14 1 0 2.858657 2.015340 0.030320 15 1 0 2.558003 0.275527 0.032233 16 8 0 0.700944 -1.479859 -0.614028 17 8 0 0.166479 -0.970325 -1.794581 18 1 0 -2.749512 0.586515 -0.995625 19 8 0 -1.490037 1.130779 0.278935 20 8 0 -2.586600 0.306347 -0.087564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088611 0.000000 3 H 1.089706 1.771344 0.000000 4 H 1.088881 1.768125 1.764570 0.000000 5 C 1.510204 2.164419 2.136227 2.142507 0.000000 6 H 2.158728 3.071739 2.497518 2.476332 1.090010 7 C 2.605794 2.885525 2.863128 3.529994 1.553503 8 H 3.367299 3.624342 3.902986 4.069420 1.986440 9 C 3.097565 2.846109 3.297208 4.141342 2.649370 10 H 2.813068 2.461302 2.755759 3.886607 2.896723 11 H 4.101722 3.907472 4.151443 5.161749 3.534005 12 C 3.611132 3.021415 4.151573 4.483925 3.250861 13 H 4.282787 3.840192 4.913417 5.078093 3.584037 14 H 4.388205 3.639662 4.814288 5.274233 4.245029 15 H 3.096233 2.367028 3.830817 3.799808 2.992261 16 O 2.389648 2.644236 3.328151 2.681786 1.416743 17 O 3.573813 3.858108 4.344584 3.975727 2.222107 18 H 4.623749 5.289164 4.610950 5.268904 3.347208 19 O 3.424558 3.893456 3.268819 4.326559 2.499926 20 O 3.903001 4.647430 3.760783 4.548101 2.804427 6 7 8 9 10 6 H 0.000000 7 C 2.141101 0.000000 8 H 2.410227 1.330692 0.000000 9 C 3.502413 1.508580 2.349675 0.000000 10 H 3.742664 2.126008 3.240205 1.094677 0.000000 11 H 4.228718 2.109511 2.805475 1.090691 1.748445 12 C 4.262001 2.552332 2.752278 1.525991 2.161914 13 H 4.485298 2.810929 2.498185 2.168257 3.070941 14 H 5.268325 3.477450 3.787340 2.152841 2.487668 15 H 4.066857 2.852667 3.009514 2.181070 2.529787 16 O 2.059995 2.318625 1.925603 3.153894 3.659650 17 O 2.527264 2.383686 1.258804 3.359569 4.171337 18 H 2.895652 2.662206 2.646228 3.913337 4.496298 19 O 2.571129 1.377052 2.269542 2.318889 2.691868 20 O 2.293234 2.315374 2.701459 3.620467 4.000531 11 12 13 14 15 11 H 0.000000 12 C 2.154908 0.000000 13 H 2.518858 1.089141 0.000000 14 H 2.464873 1.088974 1.766789 0.000000 15 H 3.072600 1.087683 1.752633 1.765601 0.000000 16 O 4.054771 3.103029 3.133463 4.157803 2.635849 17 O 3.964978 3.343008 2.952651 4.415007 3.257112 18 H 3.881207 4.998881 4.880008 5.877556 5.415064 19 O 2.378708 3.683696 3.919545 4.444705 4.144749 20 O 3.747718 4.832917 4.917365 5.708361 5.146089 16 17 18 19 20 16 O 0.000000 17 O 1.392474 0.000000 18 H 4.039946 3.400748 0.000000 19 O 3.523239 3.384990 1.872700 0.000000 20 O 3.778312 3.481845 0.964163 1.420021 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533024 -1.181620 1.791545 2 1 0 1.532219 -0.752215 1.839445 3 1 0 -0.085559 -0.718872 2.560100 4 1 0 0.602372 -2.246744 2.006869 5 6 0 -0.103467 -0.968944 0.438636 6 1 0 -1.086798 -1.436456 0.387500 7 6 0 -0.280275 0.504361 -0.021236 8 1 0 -0.155985 0.049988 -1.265759 9 6 0 0.782286 1.524387 0.304836 10 1 0 0.886509 1.580559 1.393091 11 1 0 0.410069 2.497711 -0.017191 12 6 0 2.139287 1.252525 -0.338039 13 1 0 2.053195 1.205756 -1.422764 14 1 0 2.833376 2.051657 -0.082126 15 1 0 2.565598 0.308082 -0.007368 16 8 0 0.737321 -1.506244 -0.567120 17 8 0 0.184788 -1.055093 -1.763011 18 1 0 -2.754159 0.478583 -1.004383 19 8 0 -1.495949 1.097441 0.236958 20 8 0 -2.579406 0.238608 -0.087059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7212915 1.3681515 1.1868753 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9509135523 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 517.9379003576 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.007112 0.008098 -0.001231 Ang= -1.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812262687 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000032277 -0.000024394 0.000008082 2 1 0.000056275 0.000059098 -0.000086349 3 1 0.000002095 0.000005547 0.000003794 4 1 -0.000002915 -0.000007775 -0.000000943 5 6 0.000115893 -0.000023643 -0.000083346 6 1 -0.000010757 -0.000084832 0.000049791 7 6 -0.000253280 0.000323052 0.000110925 8 1 -0.000041721 -0.000000206 -0.000081604 9 6 -0.000014818 0.000041302 0.000038191 10 1 -0.000008893 0.000033856 -0.000004446 11 1 0.000011252 -0.000003769 -0.000031550 12 6 -0.000002462 -0.000041155 0.000056822 13 1 -0.000000761 -0.000012267 0.000004473 14 1 0.000000552 0.000009031 0.000007539 15 1 -0.000015225 -0.000049313 0.000048860 16 8 0.000020301 -0.000053689 0.000219526 17 8 -0.000152054 0.000093124 -0.000127301 18 1 -0.000045967 0.000049417 -0.000128224 19 8 0.000806080 0.000021052 0.000098521 20 8 -0.000431316 -0.000334437 -0.000102759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806080 RMS 0.000149487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594811 RMS 0.000095223 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09003 0.00152 0.00193 0.00254 0.00367 Eigenvalues --- 0.00633 0.01070 0.01215 0.02755 0.02941 Eigenvalues --- 0.03228 0.03532 0.03788 0.04289 0.04458 Eigenvalues --- 0.04474 0.04537 0.04979 0.05858 0.07113 Eigenvalues --- 0.07215 0.09948 0.11003 0.11334 0.11976 Eigenvalues --- 0.12131 0.12476 0.14688 0.14929 0.15402 Eigenvalues --- 0.16050 0.17060 0.17648 0.19842 0.21068 Eigenvalues --- 0.23709 0.25612 0.26957 0.27856 0.28337 Eigenvalues --- 0.30019 0.30349 0.31404 0.31960 0.32923 Eigenvalues --- 0.33069 0.33107 0.33258 0.33364 0.33891 Eigenvalues --- 0.34045 0.34167 0.45594 0.48390 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72578 -0.61464 -0.14463 0.10916 -0.08249 R6 A19 A33 D27 D25 1 0.07026 -0.06705 -0.06627 0.06193 0.05870 RFO step: Lambda0=7.825207892D-08 Lambda=-1.56064458D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01030524 RMS(Int)= 0.00004448 Iteration 2 RMS(Cart)= 0.00005816 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 0.00007 0.00000 0.00006 0.00006 2.05723 R2 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R3 2.05769 0.00001 0.00000 0.00002 0.00002 2.05771 R4 2.85387 -0.00006 0.00000 0.00007 0.00007 2.85394 R5 2.05982 0.00004 0.00000 0.00018 0.00018 2.06000 R6 2.93569 0.00004 0.00000 0.00048 0.00047 2.93617 R7 2.67726 -0.00011 0.00000 -0.00024 -0.00024 2.67702 R8 2.51464 0.00005 0.00000 -0.00008 -0.00008 2.51456 R9 2.85080 -0.00001 0.00000 -0.00007 -0.00007 2.85073 R10 2.60225 -0.00043 0.00000 -0.00137 -0.00137 2.60088 R11 2.37879 -0.00003 0.00000 0.00025 0.00025 2.37905 R12 2.06864 -0.00001 0.00000 0.00007 0.00007 2.06871 R13 2.06111 0.00000 0.00000 0.00003 0.00003 2.06114 R14 2.88371 -0.00005 0.00000 -0.00005 -0.00005 2.88366 R15 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05817 R16 2.05786 0.00001 0.00000 0.00001 0.00001 2.05788 R17 2.05542 0.00005 0.00000 0.00007 0.00007 2.05549 R18 2.63139 0.00019 0.00000 0.00054 0.00054 2.63193 R19 1.82200 0.00014 0.00000 0.00024 0.00024 1.82225 R20 2.68345 0.00059 0.00000 0.00254 0.00254 2.68600 A1 1.89916 0.00005 0.00000 0.00001 0.00001 1.89917 A2 1.89514 0.00005 0.00000 0.00013 0.00013 1.89528 A3 1.95057 -0.00015 0.00000 -0.00041 -0.00041 1.95016 A4 1.88817 0.00000 0.00000 0.00007 0.00007 1.88824 A5 1.91004 0.00003 0.00000 0.00006 0.00006 1.91011 A6 1.91957 0.00002 0.00000 0.00015 0.00015 1.91972 A7 1.94104 0.00003 0.00000 -0.00016 -0.00016 1.94088 A8 2.03389 -0.00010 0.00000 -0.00047 -0.00047 2.03342 A9 1.90968 0.00000 0.00000 -0.00010 -0.00010 1.90958 A10 1.86524 0.00007 0.00000 0.00029 0.00029 1.86553 A11 1.91709 -0.00003 0.00000 0.00008 0.00008 1.91718 A12 1.78960 0.00003 0.00000 0.00042 0.00041 1.79002 A13 1.51316 0.00001 0.00000 0.00021 0.00021 1.51337 A14 2.09105 -0.00018 0.00000 -0.00022 -0.00022 2.09082 A15 2.04140 0.00010 0.00000 -0.00045 -0.00045 2.04096 A16 1.94683 0.00010 0.00000 0.00150 0.00150 1.94833 A17 1.98764 -0.00009 0.00000 -0.00138 -0.00138 1.98625 A18 1.86509 0.00005 0.00000 0.00031 0.00031 1.86540 A19 2.33850 -0.00002 0.00000 0.00016 0.00016 2.33865 A20 1.89297 0.00005 0.00000 0.00016 0.00016 1.89313 A21 1.87465 0.00001 0.00000 0.00003 0.00003 1.87469 A22 1.99855 -0.00009 0.00000 -0.00030 -0.00030 1.99825 A23 1.85482 -0.00001 0.00000 0.00003 0.00003 1.85485 A24 1.92121 -0.00004 0.00000 -0.00001 -0.00001 1.92120 A25 1.91567 0.00008 0.00000 0.00011 0.00011 1.91578 A26 1.93578 0.00002 0.00000 0.00016 0.00016 1.93594 A27 1.91458 0.00000 0.00000 -0.00013 -0.00013 1.91446 A28 1.95536 -0.00007 0.00000 0.00009 0.00009 1.95545 A29 1.89225 0.00001 0.00000 0.00023 0.00023 1.89248 A30 1.87180 0.00002 0.00000 -0.00017 -0.00017 1.87163 A31 1.89224 0.00003 0.00000 -0.00019 -0.00019 1.89205 A32 1.82485 -0.00004 0.00000 0.00020 0.00020 1.82504 A33 1.62341 -0.00002 0.00000 -0.00011 -0.00011 1.62330 A34 1.95014 0.00008 0.00000 -0.00071 -0.00071 1.94942 A35 1.77711 0.00002 0.00000 -0.00096 -0.00096 1.77615 D1 3.10207 -0.00002 0.00000 0.00121 0.00121 3.10328 D2 -1.03781 0.00002 0.00000 0.00111 0.00111 -1.03670 D3 0.98108 -0.00001 0.00000 0.00128 0.00128 0.98236 D4 -1.07620 -0.00004 0.00000 0.00100 0.00100 -1.07520 D5 1.06710 0.00001 0.00000 0.00090 0.00090 1.06800 D6 3.08599 -0.00002 0.00000 0.00106 0.00106 3.08705 D7 0.99578 -0.00001 0.00000 0.00121 0.00121 0.99699 D8 3.13908 0.00004 0.00000 0.00111 0.00112 3.14020 D9 -1.12521 0.00001 0.00000 0.00128 0.00128 -1.12394 D10 2.62382 -0.00001 0.00000 -0.00165 -0.00165 2.62217 D11 0.65144 -0.00010 0.00000 -0.00349 -0.00349 0.64795 D12 -1.64888 -0.00009 0.00000 -0.00319 -0.00319 -1.65207 D13 -1.47714 0.00002 0.00000 -0.00196 -0.00196 -1.47910 D14 2.83367 -0.00008 0.00000 -0.00379 -0.00379 2.82988 D15 0.53335 -0.00007 0.00000 -0.00349 -0.00350 0.52985 D16 0.53901 0.00002 0.00000 -0.00157 -0.00157 0.53745 D17 -1.43337 -0.00007 0.00000 -0.00340 -0.00340 -1.43677 D18 2.54950 -0.00006 0.00000 -0.00310 -0.00310 2.54639 D19 -2.96518 0.00007 0.00000 0.00147 0.00147 -2.96371 D20 1.18263 0.00005 0.00000 0.00168 0.00168 1.18431 D21 -0.79564 -0.00003 0.00000 0.00111 0.00111 -0.79453 D22 -0.18215 0.00008 0.00000 0.00251 0.00251 -0.17964 D23 1.92680 -0.00009 0.00000 0.00261 0.00261 1.92940 D24 -2.24355 -0.00001 0.00000 0.00314 0.00314 -2.24042 D25 -1.04393 -0.00005 0.00000 -0.01496 -0.01496 -1.05889 D26 -3.04187 -0.00007 0.00000 -0.01509 -0.01509 -3.05696 D27 1.10915 -0.00012 0.00000 -0.01506 -0.01506 1.09409 D28 -2.77016 -0.00004 0.00000 -0.01608 -0.01608 -2.78624 D29 1.51508 -0.00005 0.00000 -0.01621 -0.01621 1.49887 D30 -0.61708 -0.00011 0.00000 -0.01618 -0.01618 -0.63327 D31 1.33021 -0.00002 0.00000 -0.01552 -0.01552 1.31469 D32 -0.66772 -0.00004 0.00000 -0.01566 -0.01566 -0.68339 D33 -2.79989 -0.00010 0.00000 -0.01563 -0.01563 -2.81552 D34 -0.78254 -0.00012 0.00000 -0.00596 -0.00596 -0.78850 D35 0.94345 -0.00011 0.00000 -0.00674 -0.00674 0.93671 D36 3.10126 0.00000 0.00000 -0.00551 -0.00551 3.09575 D37 -0.27227 -0.00009 0.00000 -0.00188 -0.00188 -0.27415 D38 1.01557 0.00000 0.00000 -0.00176 -0.00176 1.01381 D39 3.10540 0.00002 0.00000 -0.00146 -0.00146 3.10394 D40 -1.07540 0.00001 0.00000 -0.00172 -0.00172 -1.07712 D41 -3.12978 -0.00002 0.00000 -0.00178 -0.00178 -3.13156 D42 -1.03995 -0.00001 0.00000 -0.00148 -0.00148 -1.04143 D43 1.06243 -0.00002 0.00000 -0.00174 -0.00174 1.06070 D44 -1.09411 -0.00002 0.00000 -0.00168 -0.00168 -1.09579 D45 0.99572 0.00000 0.00000 -0.00138 -0.00138 0.99434 D46 3.09810 -0.00001 0.00000 -0.00164 -0.00164 3.09647 D47 0.61898 0.00007 0.00000 0.00010 0.00010 0.61908 D48 -1.58505 -0.00004 0.00000 -0.00725 -0.00725 -1.59230 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.046987 0.001800 NO RMS Displacement 0.010311 0.001200 NO Predicted change in Energy=-7.783802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492677 -1.245475 1.748949 2 1 0 1.498692 -0.834878 1.815895 3 1 0 -0.120029 -0.804143 2.534614 4 1 0 0.543926 -2.319497 1.920807 5 6 0 -0.136682 -0.967138 0.404604 6 1 0 -1.128033 -1.414834 0.333078 7 6 0 -0.286241 0.526868 0.004941 8 1 0 -0.164792 0.122070 -1.256811 9 6 0 0.791436 1.514221 0.378362 10 1 0 0.879746 1.535077 1.469308 11 1 0 0.444185 2.504435 0.080815 12 6 0 2.152461 1.233644 -0.252086 13 1 0 2.082253 1.219887 -1.338868 14 1 0 2.858203 2.010775 0.037524 15 1 0 2.554975 0.271604 0.057097 16 8 0 0.696945 -1.478277 -0.620386 17 8 0 0.156735 -0.968017 -1.798342 18 1 0 -2.755591 0.594383 -0.994749 19 8 0 -1.492771 1.128547 0.281604 20 8 0 -2.588817 0.303653 -0.090580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088640 0.000000 3 H 1.089704 1.771372 0.000000 4 H 1.088892 1.768242 1.764623 0.000000 5 C 1.510241 2.164182 2.136303 2.142656 0.000000 6 H 2.158720 3.071609 2.497154 2.476842 1.090103 7 C 2.605663 2.884423 2.863296 3.530087 1.553754 8 H 3.367052 3.622769 3.903176 4.069495 1.986823 9 C 3.095753 2.843410 3.294693 4.139782 2.649384 10 H 2.821257 2.473844 2.757966 3.895429 2.903067 11 H 4.104491 3.908132 4.157662 5.163897 3.534694 12 C 3.592360 2.997122 4.133096 4.464712 3.242662 13 H 4.259034 3.809873 4.893935 5.051650 3.570216 14 H 4.373540 3.620583 4.798864 5.258697 4.239346 15 H 3.068707 2.330967 3.801443 3.772471 2.983330 16 O 2.389491 2.644282 3.328052 2.681180 1.416616 17 O 3.573948 3.857627 4.344877 3.975988 2.222400 18 H 4.632948 5.295417 4.621522 5.279960 3.354880 19 O 3.425068 3.893321 3.270439 4.327140 2.499200 20 O 3.908871 4.651735 3.770116 4.554193 2.805901 6 7 8 9 10 6 H 0.000000 7 C 2.141610 0.000000 8 H 2.411982 1.330650 0.000000 9 C 3.502253 1.508542 2.350797 0.000000 10 H 3.744886 2.126119 3.243358 1.094713 0.000000 11 H 4.230387 2.109514 2.799242 1.090707 1.748508 12 C 4.256582 2.552031 2.759480 1.525967 2.161911 13 H 4.476951 2.809958 2.502228 2.168345 3.071029 14 H 5.264241 3.477150 3.792230 2.152734 2.488089 15 H 4.060146 2.853136 3.024210 2.181140 2.529247 16 O 2.060015 2.319115 1.925808 3.156179 3.671585 17 O 2.528482 2.383849 1.258938 3.361903 4.179205 18 H 2.906721 2.664888 2.646506 3.913175 4.491342 19 O 2.569917 1.376326 2.267872 2.318558 2.684166 20 O 2.294902 2.315341 2.696101 3.620980 3.997572 11 12 13 14 15 11 H 0.000000 12 C 2.154980 0.000000 13 H 2.519688 1.089135 0.000000 14 H 2.464357 1.088981 1.766935 0.000000 15 H 3.072706 1.087718 1.752548 1.765516 0.000000 16 O 4.051859 3.099788 3.116950 4.156605 2.640708 17 O 3.958760 3.349797 2.950535 4.420581 3.275800 18 H 3.878621 5.004915 4.890236 5.881024 5.423345 19 O 2.384362 3.685592 3.926203 4.446221 4.143549 20 O 3.751255 4.834323 4.921036 5.709703 5.146011 16 17 18 19 20 16 O 0.000000 17 O 1.392757 0.000000 18 H 4.044264 3.401249 0.000000 19 O 3.521928 3.382695 1.873265 0.000000 20 O 3.775208 3.474427 0.964292 1.421368 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557797 -1.159800 1.795565 2 1 0 1.555697 -0.725777 1.826527 3 1 0 -0.053192 -0.691527 2.566841 4 1 0 0.634223 -2.222353 2.021012 5 6 0 -0.095910 -0.963530 0.448356 6 1 0 -1.078425 -1.434530 0.414488 7 6 0 -0.282692 0.504705 -0.024456 8 1 0 -0.170178 0.038495 -1.265673 9 6 0 0.778847 1.531748 0.282162 10 1 0 0.881811 1.610166 1.369197 11 1 0 0.406552 2.498124 -0.060118 12 6 0 2.136652 1.247266 -0.353457 13 1 0 2.051691 1.176520 -1.436966 14 1 0 2.829678 2.052496 -0.114295 15 1 0 2.563754 0.310750 -0.001816 16 8 0 0.734094 -1.509211 -0.561657 17 8 0 0.166888 -1.071035 -1.755831 18 1 0 -2.766541 0.470370 -0.989308 19 8 0 -1.497776 1.094879 0.239246 20 8 0 -2.581110 0.229734 -0.074121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7241108 1.3681602 1.1868162 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.9953119531 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 517.9822876709 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004645 -0.003656 -0.001089 Ang= 0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812268753 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000008538 0.000006425 -0.000005638 2 1 -0.000020264 -0.000019991 0.000028898 3 1 -0.000000907 -0.000002743 -0.000000335 4 1 0.000000419 0.000000842 -0.000002332 5 6 0.000037756 -0.000011586 -0.000055417 6 1 -0.000012366 0.000003770 0.000005963 7 6 -0.000037020 0.000012963 -0.000003398 8 1 0.000031422 0.000020427 0.000006920 9 6 0.000007823 -0.000009927 -0.000014593 10 1 -0.000014522 -0.000006407 0.000003130 11 1 0.000017866 0.000001597 -0.000006496 12 6 0.000013831 0.000005319 -0.000006573 13 1 -0.000003341 -0.000009441 -0.000002045 14 1 -0.000004014 0.000007892 -0.000010095 15 1 -0.000003196 0.000010678 0.000001100 16 8 -0.000017456 0.000014307 -0.000006245 17 8 -0.000025786 0.000007449 0.000056276 18 1 0.000011086 -0.000005139 0.000017417 19 8 -0.000047837 -0.000098537 -0.000005359 20 8 0.000075043 0.000072105 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098537 RMS 0.000025515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105182 RMS 0.000019600 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09032 0.00097 0.00194 0.00264 0.00379 Eigenvalues --- 0.00652 0.01074 0.01236 0.02758 0.02948 Eigenvalues --- 0.03227 0.03544 0.03789 0.04289 0.04460 Eigenvalues --- 0.04472 0.04537 0.04978 0.05859 0.07117 Eigenvalues --- 0.07215 0.09949 0.11006 0.11335 0.11977 Eigenvalues --- 0.12132 0.12481 0.14691 0.14939 0.15410 Eigenvalues --- 0.16051 0.17096 0.17660 0.19847 0.21069 Eigenvalues --- 0.23731 0.25617 0.26972 0.27886 0.28341 Eigenvalues --- 0.30022 0.30399 0.31454 0.31965 0.32923 Eigenvalues --- 0.33069 0.33107 0.33258 0.33364 0.33893 Eigenvalues --- 0.34052 0.34168 0.45644 0.48396 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72577 0.61464 0.14444 -0.10909 0.08292 R6 A19 A33 D27 D25 1 -0.07018 0.06689 0.06634 -0.06148 -0.05881 RFO step: Lambda0=4.463366066D-10 Lambda=-1.12332202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386419 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 -0.00002 0.00000 -0.00010 -0.00010 2.05713 R2 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R3 2.05771 0.00000 0.00000 0.00002 0.00002 2.05773 R4 2.85394 0.00001 0.00000 0.00001 0.00001 2.85395 R5 2.06000 0.00001 0.00000 0.00006 0.00006 2.06005 R6 2.93617 0.00001 0.00000 -0.00019 -0.00019 2.93597 R7 2.67702 -0.00003 0.00000 -0.00027 -0.00027 2.67675 R8 2.51456 -0.00004 0.00000 0.00026 0.00026 2.51483 R9 2.85073 0.00000 0.00000 -0.00005 -0.00005 2.85068 R10 2.60088 -0.00005 0.00000 -0.00012 -0.00012 2.60076 R11 2.37905 -0.00003 0.00000 -0.00021 -0.00021 2.37884 R12 2.06871 0.00000 0.00000 0.00004 0.00004 2.06875 R13 2.06114 0.00000 0.00000 0.00003 0.00003 2.06116 R14 2.88366 0.00000 0.00000 0.00003 0.00003 2.88369 R15 2.05817 0.00000 0.00000 0.00001 0.00001 2.05818 R16 2.05788 0.00000 0.00000 0.00000 0.00000 2.05787 R17 2.05549 -0.00001 0.00000 -0.00007 -0.00007 2.05542 R18 2.63193 -0.00003 0.00000 -0.00007 -0.00007 2.63186 R19 1.82225 -0.00002 0.00000 -0.00006 -0.00006 1.82219 R20 2.68600 -0.00011 0.00000 -0.00064 -0.00064 2.68535 A1 1.89917 -0.00002 0.00000 -0.00016 -0.00016 1.89901 A2 1.89528 -0.00002 0.00000 -0.00013 -0.00013 1.89515 A3 1.95016 0.00005 0.00000 0.00084 0.00084 1.95100 A4 1.88824 0.00000 0.00000 -0.00009 -0.00009 1.88815 A5 1.91011 -0.00001 0.00000 -0.00032 -0.00032 1.90978 A6 1.91972 -0.00001 0.00000 -0.00017 -0.00017 1.91956 A7 1.94088 -0.00002 0.00000 -0.00062 -0.00062 1.94026 A8 2.03342 0.00003 0.00000 0.00026 0.00026 2.03368 A9 1.90958 0.00001 0.00000 0.00087 0.00087 1.91045 A10 1.86553 -0.00001 0.00000 -0.00031 -0.00031 1.86522 A11 1.91718 0.00001 0.00000 -0.00011 -0.00011 1.91707 A12 1.79002 -0.00001 0.00000 -0.00007 -0.00007 1.78995 A13 1.51337 0.00000 0.00000 -0.00013 -0.00013 1.51325 A14 2.09082 0.00005 0.00000 0.00082 0.00082 2.09165 A15 2.04096 -0.00004 0.00000 -0.00040 -0.00040 2.04055 A16 1.94833 -0.00002 0.00000 -0.00150 -0.00150 1.94682 A17 1.98625 0.00000 0.00000 0.00090 0.00090 1.98715 A18 1.86540 0.00001 0.00000 0.00018 0.00018 1.86559 A19 2.33865 -0.00001 0.00000 -0.00039 -0.00039 2.33827 A20 1.89313 -0.00001 0.00000 0.00013 0.00013 1.89326 A21 1.87469 0.00000 0.00000 -0.00040 -0.00040 1.87429 A22 1.99825 0.00001 0.00000 0.00038 0.00038 1.99863 A23 1.85485 0.00000 0.00000 -0.00001 -0.00001 1.85485 A24 1.92120 0.00001 0.00000 0.00041 0.00041 1.92161 A25 1.91578 -0.00002 0.00000 -0.00056 -0.00056 1.91522 A26 1.93594 0.00000 0.00000 -0.00003 -0.00003 1.93591 A27 1.91446 0.00000 0.00000 -0.00019 -0.00019 1.91427 A28 1.95545 0.00000 0.00000 0.00026 0.00026 1.95572 A29 1.89248 0.00000 0.00000 0.00004 0.00004 1.89251 A30 1.87163 0.00000 0.00000 -0.00008 -0.00008 1.87155 A31 1.89205 0.00001 0.00000 -0.00001 -0.00001 1.89204 A32 1.82504 -0.00001 0.00000 -0.00045 -0.00045 1.82459 A33 1.62330 0.00002 0.00000 0.00011 0.00011 1.62341 A34 1.94942 -0.00002 0.00000 -0.00002 -0.00002 1.94941 A35 1.77615 -0.00001 0.00000 0.00016 0.00016 1.77631 D1 3.10328 0.00000 0.00000 0.00266 0.00266 3.10594 D2 -1.03670 -0.00001 0.00000 0.00191 0.00191 -1.03478 D3 0.98236 0.00001 0.00000 0.00261 0.00261 0.98497 D4 -1.07520 0.00001 0.00000 0.00279 0.00278 -1.07242 D5 1.06800 0.00000 0.00000 0.00204 0.00204 1.07004 D6 3.08705 0.00001 0.00000 0.00274 0.00274 3.08980 D7 0.99699 0.00000 0.00000 0.00238 0.00238 0.99937 D8 3.14020 -0.00001 0.00000 0.00164 0.00164 -3.14135 D9 -1.12394 0.00000 0.00000 0.00234 0.00234 -1.12160 D10 2.62217 0.00002 0.00000 0.00194 0.00194 2.62411 D11 0.64795 0.00004 0.00000 0.00362 0.00362 0.65158 D12 -1.65207 0.00002 0.00000 0.00283 0.00283 -1.64924 D13 -1.47910 0.00000 0.00000 0.00105 0.00105 -1.47804 D14 2.82988 0.00002 0.00000 0.00273 0.00273 2.83261 D15 0.52985 0.00000 0.00000 0.00194 0.00194 0.53179 D16 0.53745 0.00001 0.00000 0.00078 0.00078 0.53822 D17 -1.43677 0.00002 0.00000 0.00246 0.00246 -1.43431 D18 2.54639 0.00000 0.00000 0.00166 0.00166 2.54806 D19 -2.96371 -0.00002 0.00000 -0.00173 -0.00173 -2.96544 D20 1.18431 0.00000 0.00000 -0.00145 -0.00145 1.18285 D21 -0.79453 0.00001 0.00000 -0.00102 -0.00102 -0.79555 D22 -0.17964 -0.00001 0.00000 -0.00025 -0.00025 -0.17989 D23 1.92940 0.00004 0.00000 0.00034 0.00034 1.92974 D24 -2.24042 0.00003 0.00000 0.00010 0.00010 -2.24032 D25 -1.05889 0.00000 0.00000 -0.00518 -0.00518 -1.06407 D26 -3.05696 0.00000 0.00000 -0.00504 -0.00504 -3.06200 D27 1.09409 0.00002 0.00000 -0.00428 -0.00428 1.08981 D28 -2.78624 -0.00001 0.00000 -0.00446 -0.00446 -2.79070 D29 1.49887 -0.00001 0.00000 -0.00432 -0.00432 1.49455 D30 -0.63327 0.00001 0.00000 -0.00356 -0.00356 -0.63682 D31 1.31469 0.00000 0.00000 -0.00475 -0.00475 1.30994 D32 -0.68339 0.00000 0.00000 -0.00460 -0.00460 -0.68799 D33 -2.81552 0.00002 0.00000 -0.00384 -0.00384 -2.81936 D34 -0.78850 0.00001 0.00000 -0.00105 -0.00105 -0.78955 D35 0.93671 0.00000 0.00000 -0.00089 -0.00089 0.93583 D36 3.09575 -0.00003 0.00000 -0.00208 -0.00208 3.09367 D37 -0.27415 0.00001 0.00000 -0.00034 -0.00034 -0.27449 D38 1.01381 -0.00001 0.00000 -0.00705 -0.00705 1.00676 D39 3.10394 -0.00001 0.00000 -0.00714 -0.00714 3.09680 D40 -1.07712 -0.00001 0.00000 -0.00711 -0.00711 -1.08423 D41 -3.13156 0.00000 0.00000 -0.00628 -0.00628 -3.13784 D42 -1.04143 -0.00001 0.00000 -0.00638 -0.00638 -1.04780 D43 1.06070 0.00000 0.00000 -0.00634 -0.00634 1.05435 D44 -1.09579 0.00000 0.00000 -0.00638 -0.00638 -1.10217 D45 0.99434 -0.00001 0.00000 -0.00647 -0.00647 0.98787 D46 3.09647 0.00000 0.00000 -0.00644 -0.00644 3.09003 D47 0.61908 0.00000 0.00000 0.00079 0.00079 0.61986 D48 -1.59230 0.00001 0.00000 0.00142 0.00142 -1.59088 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.019671 0.001800 NO RMS Displacement 0.003865 0.001200 NO Predicted change in Energy=-5.614371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491743 -1.246973 1.748389 2 1 0 1.496650 -0.834409 1.818900 3 1 0 -0.123703 -0.808982 2.533780 4 1 0 0.544999 -2.321299 1.917784 5 6 0 -0.135963 -0.967027 0.403599 6 1 0 -1.127147 -1.414976 0.330905 7 6 0 -0.286251 0.527272 0.005710 8 1 0 -0.165241 0.123733 -1.256634 9 6 0 0.791610 1.515088 0.377262 10 1 0 0.878798 1.539400 1.468248 11 1 0 0.444892 2.504443 0.076205 12 6 0 2.153095 1.232855 -0.251484 13 1 0 2.082323 1.209477 -1.338073 14 1 0 2.856640 2.014582 0.031013 15 1 0 2.558711 0.274768 0.065687 16 8 0 0.698138 -1.476326 -0.621727 17 8 0 0.156665 -0.965740 -1.798915 18 1 0 -2.755531 0.595278 -0.991761 19 8 0 -1.492624 1.127995 0.284814 20 8 0 -2.588524 0.303747 -0.087924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088586 0.000000 3 H 1.089701 1.771227 0.000000 4 H 1.088902 1.768123 1.764572 0.000000 5 C 1.510247 2.164738 2.136071 2.142549 0.000000 6 H 2.158308 3.071726 2.495353 2.477030 1.090132 7 C 2.605791 2.884540 2.864111 3.530065 1.553651 8 H 3.367585 3.624753 3.903706 4.069343 1.986703 9 C 3.098208 2.845266 3.299950 4.141485 2.649903 10 H 2.827041 2.477835 2.766814 3.901089 2.906096 11 H 4.107495 3.910385 4.164344 5.166161 3.534923 12 C 3.592928 2.998498 4.136497 4.463598 3.241667 13 H 4.253274 3.806174 4.892031 5.042851 3.562497 14 H 4.379482 3.628066 4.808202 5.263407 4.240812 15 H 3.069128 2.330666 3.802808 3.771587 2.986220 16 O 2.390116 2.646949 3.328362 2.680774 1.416476 17 O 3.574176 3.860233 4.344586 3.975197 2.221869 18 H 4.631102 5.293852 4.618214 5.278766 3.354097 19 O 3.423483 3.891042 3.268588 4.326214 2.498751 20 O 3.907022 4.649734 3.766542 4.553317 2.805623 6 7 8 9 10 6 H 0.000000 7 C 2.141304 0.000000 8 H 2.411051 1.330790 0.000000 9 C 3.502721 1.508515 2.349692 0.000000 10 H 3.747760 2.126208 3.243319 1.094735 0.000000 11 H 4.230606 2.109205 2.795801 1.090720 1.748533 12 C 4.255605 2.552334 2.759558 1.525982 2.162240 13 H 4.469221 2.807366 2.497402 2.168343 3.071280 14 H 5.265203 3.477140 3.790134 2.152611 2.490643 15 H 4.063389 2.856776 3.031710 2.181312 2.527564 16 O 2.059839 2.318858 1.925803 3.155198 3.673586 17 O 2.527077 2.383681 1.258826 3.360567 4.179900 18 H 2.905547 2.664004 2.646151 3.911839 4.489027 19 O 2.569514 1.376264 2.268601 2.318644 2.682054 20 O 2.294570 2.314993 2.696403 3.620643 3.996353 11 12 13 14 15 11 H 0.000000 12 C 2.154594 0.000000 13 H 2.521567 1.089142 0.000000 14 H 2.461410 1.088980 1.766963 0.000000 15 H 3.072425 1.087682 1.752475 1.765478 0.000000 16 O 4.049415 3.097360 3.105262 4.155916 2.645865 17 O 3.954911 3.348746 2.941446 4.418238 3.284118 18 H 3.876618 5.004911 4.888968 5.878517 5.427900 19 O 2.385811 3.686445 3.926913 4.445959 4.146002 20 O 3.751215 4.834558 4.919353 5.708846 5.149609 16 17 18 19 20 16 O 0.000000 17 O 1.392718 0.000000 18 H 4.044293 3.401347 0.000000 19 O 3.521895 3.383165 1.873064 0.000000 20 O 3.775679 3.474932 0.964263 1.421027 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553544 -1.161917 1.795635 2 1 0 1.550253 -0.725712 1.831936 3 1 0 -0.061532 -0.697214 2.565817 4 1 0 0.631615 -2.224889 2.018576 5 6 0 -0.096137 -0.963852 0.446736 6 1 0 -1.078402 -1.435217 0.409868 7 6 0 -0.282876 0.504815 -0.024407 8 1 0 -0.168573 0.040031 -1.266145 9 6 0 0.778196 1.532248 0.282393 10 1 0 0.878005 1.613925 1.369505 11 1 0 0.406964 2.497629 -0.063868 12 6 0 2.137676 1.246397 -0.349052 13 1 0 2.054311 1.166213 -1.432034 14 1 0 2.827840 2.055813 -0.115819 15 1 0 2.567319 0.314269 0.010942 16 8 0 0.736147 -1.507487 -0.562307 17 8 0 0.169802 -1.068815 -1.756661 18 1 0 -2.764898 0.471085 -0.991541 19 8 0 -1.498263 1.094043 0.239689 20 8 0 -2.580852 0.229499 -0.076354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7246759 1.3679937 1.1870076 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0202695395 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 518.0072452551 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000381 0.000711 -0.000041 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812268856 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000002834 0.000000197 -0.000003133 2 1 0.000013374 0.000013621 -0.000020557 3 1 -0.000000490 0.000003235 -0.000000074 4 1 -0.000004943 -0.000001134 -0.000000153 5 6 -0.000019198 -0.000006230 0.000018683 6 1 0.000007252 -0.000006316 -0.000005989 7 6 0.000010712 0.000009229 0.000000951 8 1 -0.000032874 -0.000028761 -0.000006998 9 6 -0.000003132 0.000005897 0.000006721 10 1 0.000018041 -0.000009751 -0.000000182 11 1 -0.000012987 -0.000000435 0.000016612 12 6 -0.000005816 0.000001743 -0.000005101 13 1 0.000005847 0.000008727 0.000002666 14 1 0.000004864 -0.000009805 0.000008839 15 1 -0.000003930 -0.000021028 0.000006689 16 8 0.000014823 -0.000005219 0.000032600 17 8 0.000002290 0.000028370 -0.000026600 18 1 -0.000002752 0.000003300 -0.000010758 19 8 0.000096040 0.000060763 0.000000767 20 8 -0.000084286 -0.000046402 -0.000014982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096040 RMS 0.000022759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103535 RMS 0.000017884 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09063 0.00136 0.00192 0.00248 0.00383 Eigenvalues --- 0.00660 0.01094 0.01248 0.02761 0.02953 Eigenvalues --- 0.03227 0.03553 0.03790 0.04289 0.04461 Eigenvalues --- 0.04472 0.04537 0.04982 0.05859 0.07119 Eigenvalues --- 0.07215 0.09949 0.11007 0.11336 0.11979 Eigenvalues --- 0.12132 0.12491 0.14693 0.14950 0.15422 Eigenvalues --- 0.16052 0.17114 0.17668 0.19854 0.21072 Eigenvalues --- 0.23747 0.25619 0.26984 0.27902 0.28344 Eigenvalues --- 0.30025 0.30432 0.31502 0.31975 0.32923 Eigenvalues --- 0.33069 0.33107 0.33258 0.33364 0.33895 Eigenvalues --- 0.34056 0.34170 0.45676 0.48398 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72573 0.61466 0.14456 -0.10905 0.08281 R6 A19 A33 D27 D25 1 -0.07006 0.06658 0.06654 -0.06263 -0.06048 RFO step: Lambda0=2.515081213D-09 Lambda=-6.03020174D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235689 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00002 0.00000 0.00005 0.00005 2.05718 R2 2.05924 0.00000 0.00000 0.00001 0.00001 2.05924 R3 2.05773 0.00000 0.00000 -0.00001 -0.00001 2.05771 R4 2.85395 -0.00002 0.00000 -0.00002 -0.00002 2.85394 R5 2.06005 0.00000 0.00000 -0.00002 -0.00002 2.06004 R6 2.93597 -0.00002 0.00000 0.00013 0.00013 2.93610 R7 2.67675 -0.00001 0.00000 0.00006 0.00006 2.67681 R8 2.51483 0.00001 0.00000 -0.00023 -0.00023 2.51460 R9 2.85068 -0.00001 0.00000 0.00002 0.00002 2.85070 R10 2.60076 -0.00001 0.00000 -0.00003 -0.00003 2.60073 R11 2.37884 -0.00001 0.00000 0.00009 0.00009 2.37893 R12 2.06875 0.00000 0.00000 -0.00002 -0.00002 2.06872 R13 2.06116 0.00000 0.00000 -0.00002 -0.00002 2.06114 R14 2.88369 0.00000 0.00000 -0.00001 -0.00001 2.88368 R15 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05817 R16 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R17 2.05542 0.00002 0.00000 0.00004 0.00004 2.05546 R18 2.63186 0.00003 0.00000 0.00003 0.00003 2.63189 R19 1.82219 0.00001 0.00000 0.00004 0.00004 1.82223 R20 2.68535 0.00010 0.00000 0.00031 0.00031 2.68566 A1 1.89901 0.00001 0.00000 0.00006 0.00006 1.89907 A2 1.89515 0.00001 0.00000 0.00006 0.00006 1.89520 A3 1.95100 -0.00004 0.00000 -0.00040 -0.00040 1.95060 A4 1.88815 0.00000 0.00000 0.00004 0.00004 1.88820 A5 1.90978 0.00000 0.00000 0.00015 0.00015 1.90993 A6 1.91956 0.00001 0.00000 0.00010 0.00010 1.91966 A7 1.94026 0.00002 0.00000 0.00028 0.00028 1.94054 A8 2.03368 -0.00004 0.00000 -0.00018 -0.00018 2.03350 A9 1.91045 0.00000 0.00000 -0.00038 -0.00038 1.91007 A10 1.86522 0.00002 0.00000 0.00016 0.00016 1.86538 A11 1.91707 -0.00001 0.00000 0.00007 0.00007 1.91714 A12 1.78995 0.00001 0.00000 0.00003 0.00003 1.78998 A13 1.51325 0.00000 0.00000 0.00006 0.00006 1.51331 A14 2.09165 -0.00005 0.00000 -0.00046 -0.00046 2.09118 A15 2.04055 0.00004 0.00000 0.00020 0.00020 2.04076 A16 1.94682 0.00002 0.00000 0.00077 0.00077 1.94760 A17 1.98715 -0.00001 0.00000 -0.00054 -0.00054 1.98661 A18 1.86559 0.00000 0.00000 0.00000 0.00000 1.86558 A19 2.33827 0.00000 0.00000 0.00018 0.00018 2.33845 A20 1.89326 0.00001 0.00000 -0.00009 -0.00009 1.89318 A21 1.87429 0.00000 0.00000 0.00024 0.00024 1.87453 A22 1.99863 -0.00002 0.00000 -0.00024 -0.00024 1.99839 A23 1.85485 0.00000 0.00000 0.00002 0.00002 1.85487 A24 1.92161 -0.00001 0.00000 -0.00024 -0.00024 1.92138 A25 1.91522 0.00002 0.00000 0.00032 0.00032 1.91554 A26 1.93591 0.00001 0.00000 0.00002 0.00002 1.93593 A27 1.91427 0.00000 0.00000 0.00011 0.00011 1.91438 A28 1.95572 -0.00002 0.00000 -0.00020 -0.00020 1.95552 A29 1.89251 0.00000 0.00000 -0.00003 -0.00003 1.89248 A30 1.87155 0.00001 0.00000 0.00007 0.00007 1.87162 A31 1.89204 0.00000 0.00000 0.00004 0.00004 1.89208 A32 1.82459 -0.00001 0.00000 0.00016 0.00016 1.82476 A33 1.62341 -0.00001 0.00000 -0.00006 -0.00006 1.62335 A34 1.94941 0.00003 0.00000 0.00005 0.00005 1.94945 A35 1.77631 0.00001 0.00000 0.00001 0.00001 1.77632 D1 3.10594 0.00000 0.00000 -0.00145 -0.00145 3.10449 D2 -1.03478 0.00001 0.00000 -0.00114 -0.00114 -1.03592 D3 0.98497 -0.00001 0.00000 -0.00148 -0.00148 0.98349 D4 -1.07242 -0.00001 0.00000 -0.00154 -0.00154 -1.07395 D5 1.07004 0.00000 0.00000 -0.00122 -0.00122 1.06882 D6 3.08980 -0.00001 0.00000 -0.00156 -0.00156 3.08823 D7 0.99937 0.00000 0.00000 -0.00133 -0.00133 0.99804 D8 -3.14135 0.00001 0.00000 -0.00102 -0.00102 3.14082 D9 -1.12160 0.00000 0.00000 -0.00136 -0.00136 -1.12296 D10 2.62411 -0.00001 0.00000 -0.00094 -0.00094 2.62317 D11 0.65158 -0.00003 0.00000 -0.00180 -0.00180 0.64978 D12 -1.64924 -0.00001 0.00000 -0.00149 -0.00149 -1.65073 D13 -1.47804 0.00001 0.00000 -0.00057 -0.00057 -1.47861 D14 2.83261 -0.00001 0.00000 -0.00142 -0.00142 2.83119 D15 0.53179 0.00000 0.00000 -0.00111 -0.00111 0.53068 D16 0.53822 0.00001 0.00000 -0.00041 -0.00041 0.53782 D17 -1.43431 -0.00001 0.00000 -0.00126 -0.00126 -1.43557 D18 2.54806 0.00000 0.00000 -0.00095 -0.00095 2.54710 D19 -2.96544 0.00003 0.00000 0.00082 0.00082 -2.96462 D20 1.18285 0.00001 0.00000 0.00066 0.00066 1.18352 D21 -0.79555 -0.00001 0.00000 0.00044 0.00044 -0.79512 D22 -0.17989 0.00001 0.00000 0.00032 0.00032 -0.17957 D23 1.92974 -0.00004 0.00000 -0.00002 -0.00002 1.92972 D24 -2.24032 -0.00003 0.00000 0.00016 0.00016 -2.24015 D25 -1.06407 0.00001 0.00000 0.00352 0.00352 -1.06055 D26 -3.06200 0.00000 0.00000 0.00341 0.00341 -3.05859 D27 1.08981 -0.00001 0.00000 0.00298 0.00298 1.09279 D28 -2.79070 0.00001 0.00000 0.00317 0.00317 -2.78753 D29 1.49455 0.00001 0.00000 0.00306 0.00306 1.49761 D30 -0.63682 0.00000 0.00000 0.00263 0.00263 -0.63419 D31 1.30994 0.00001 0.00000 0.00335 0.00335 1.31329 D32 -0.68799 0.00001 0.00000 0.00324 0.00324 -0.68474 D33 -2.81936 -0.00001 0.00000 0.00281 0.00281 -2.81655 D34 -0.78955 -0.00002 0.00000 0.00022 0.00022 -0.78933 D35 0.93583 0.00000 0.00000 0.00009 0.00009 0.93591 D36 3.09367 0.00002 0.00000 0.00071 0.00071 3.09439 D37 -0.27449 -0.00002 0.00000 -0.00008 -0.00008 -0.27457 D38 1.00676 0.00001 0.00000 0.00355 0.00355 1.01031 D39 3.09680 0.00001 0.00000 0.00360 0.00360 3.10039 D40 -1.08423 0.00001 0.00000 0.00359 0.00359 -1.08064 D41 -3.13784 0.00000 0.00000 0.00308 0.00308 -3.13476 D42 -1.04780 0.00000 0.00000 0.00313 0.00313 -1.04468 D43 1.05435 0.00000 0.00000 0.00312 0.00312 1.05747 D44 -1.10217 0.00000 0.00000 0.00316 0.00316 -1.09900 D45 0.98787 0.00001 0.00000 0.00321 0.00321 0.99108 D46 3.09003 0.00000 0.00000 0.00320 0.00320 3.09323 D47 0.61986 0.00001 0.00000 -0.00024 -0.00024 0.61963 D48 -1.59088 0.00000 0.00000 0.00160 0.00160 -1.58927 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011753 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-3.002525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491993 -1.246248 1.748920 2 1 0 1.497548 -0.834891 1.817654 3 1 0 -0.122006 -0.806349 2.534381 4 1 0 0.543993 -2.320412 1.919681 5 6 0 -0.136439 -0.967101 0.404313 6 1 0 -1.127757 -1.414829 0.332200 7 6 0 -0.286215 0.527086 0.005552 8 1 0 -0.164981 0.122940 -1.256450 9 6 0 0.791660 1.514513 0.378143 10 1 0 0.879986 1.536322 1.469079 11 1 0 0.444468 2.504483 0.079710 12 6 0 2.152606 1.233558 -0.252332 13 1 0 2.081565 1.215696 -1.339005 14 1 0 2.857385 2.012822 0.033865 15 1 0 2.556798 0.273275 0.060056 16 8 0 0.697373 -1.477367 -0.620811 17 8 0 0.156482 -0.966912 -1.798343 18 1 0 -2.753923 0.593915 -0.994412 19 8 0 -1.492624 1.128341 0.283277 20 8 0 -2.588632 0.304063 -0.089700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088614 0.000000 3 H 1.089704 1.771290 0.000000 4 H 1.088895 1.768177 1.764596 0.000000 5 C 1.510238 2.164469 2.136174 2.142611 0.000000 6 H 2.158495 3.071665 2.496274 2.476878 1.090124 7 C 2.605696 2.884528 2.863562 3.530069 1.553718 8 H 3.367275 3.623749 3.903309 4.069450 1.986740 9 C 3.096873 2.844321 3.297050 4.140571 2.649615 10 H 2.823392 2.474982 2.761696 3.897478 2.904131 11 H 4.105667 3.909072 4.160278 5.164786 3.534787 12 C 3.593339 2.998737 4.135317 4.464973 3.242501 13 H 4.257134 3.809262 4.893619 5.048487 3.566974 14 H 4.376989 3.624987 4.803861 5.261655 4.240302 15 H 3.069956 2.332208 3.803139 3.773169 2.985058 16 O 2.389817 2.645594 3.328195 2.681110 1.416507 17 O 3.574027 3.858927 4.344632 3.975655 2.222047 18 H 4.631202 5.293789 4.619535 5.278399 3.353271 19 O 3.424250 3.892264 3.269417 4.326607 2.498953 20 O 3.908226 4.651030 3.768694 4.553990 2.805915 6 7 8 9 10 6 H 0.000000 7 C 2.141478 0.000000 8 H 2.411531 1.330669 0.000000 9 C 3.502472 1.508525 2.350219 0.000000 10 H 3.746040 2.126145 3.243164 1.094722 0.000000 11 H 4.230444 2.109383 2.797946 1.090709 1.748530 12 C 4.256338 2.552147 2.759155 1.525979 2.162055 13 H 4.473515 2.808630 2.499580 2.168351 3.071144 14 H 5.264898 3.477130 3.790945 2.152687 2.489377 15 H 4.061982 2.854841 3.027189 2.181185 2.528306 16 O 2.059913 2.318967 1.925791 3.155652 3.671962 17 O 2.527669 2.383705 1.258874 3.361251 4.179196 18 H 2.905059 2.663452 2.644448 3.911849 4.490235 19 O 2.569677 1.376249 2.268089 2.318637 2.683627 20 O 2.294939 2.315153 2.695959 3.620833 3.997444 11 12 13 14 15 11 H 0.000000 12 C 2.154817 0.000000 13 H 2.520677 1.089139 0.000000 14 H 2.462925 1.088979 1.766941 0.000000 15 H 3.072559 1.087705 1.752534 1.765521 0.000000 16 O 4.050904 3.098805 3.111973 4.156401 2.643064 17 O 3.957348 3.349138 2.946305 4.419353 3.279211 18 H 3.877334 5.003385 4.887465 5.878557 5.423880 19 O 2.384855 3.685872 3.926100 4.446020 4.144730 20 O 3.751033 4.834227 4.919612 5.709136 5.147701 16 17 18 19 20 16 O 0.000000 17 O 1.392734 0.000000 18 H 4.042429 3.398963 0.000000 19 O 3.521814 3.382718 1.873226 0.000000 20 O 3.775368 3.474261 0.964281 1.421189 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555424 -1.161750 1.795298 2 1 0 1.552907 -0.727044 1.829057 3 1 0 -0.057405 -0.695236 2.566180 4 1 0 0.632250 -2.224607 2.019187 5 6 0 -0.096226 -0.963911 0.447325 6 1 0 -1.078754 -1.434815 0.411823 7 6 0 -0.282614 0.504804 -0.024027 8 1 0 -0.169365 0.039821 -1.265657 9 6 0 0.779000 1.531581 0.283145 10 1 0 0.881066 1.610403 1.370245 11 1 0 0.407182 2.497892 -0.059844 12 6 0 2.137223 1.246837 -0.351491 13 1 0 2.052409 1.172525 -1.434777 14 1 0 2.829112 2.053788 -0.114857 15 1 0 2.565582 0.312038 0.003135 16 8 0 0.734705 -1.508346 -0.562445 17 8 0 0.167878 -1.069300 -1.756452 18 1 0 -2.764012 0.470633 -0.991225 19 8 0 -1.497690 1.094655 0.240034 20 8 0 -2.580871 0.230395 -0.075482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242472 1.3681518 1.1869866 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0125148485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 517.9994897835 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000381 0.000130 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812269163 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000001707 -0.000000572 -0.000001712 2 1 -0.000000861 -0.000001789 -0.000000156 3 1 -0.000000973 -0.000000727 -0.000000712 4 1 -0.000002375 -0.000001021 -0.000001516 5 6 -0.000002341 -0.000000066 0.000001653 6 1 -0.000001663 0.000001749 -0.000001626 7 6 0.000000813 0.000000721 0.000000181 8 1 -0.000000082 -0.000000255 -0.000001352 9 6 0.000001345 -0.000000507 0.000000995 10 1 0.000001446 -0.000001893 0.000000831 11 1 0.000002082 -0.000000010 0.000001965 12 6 0.000001871 -0.000001319 0.000000742 13 1 0.000001298 -0.000000985 0.000000971 14 1 0.000001530 -0.000002059 0.000001210 15 1 -0.000000702 -0.000002209 0.000001519 16 8 -0.000001035 -0.000000420 -0.000000964 17 8 -0.000000602 0.000002539 -0.000001928 18 1 0.000000566 0.000003645 -0.000000318 19 8 0.000001469 0.000003074 -0.000000228 20 8 -0.000000081 0.000002105 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003645 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001941 RMS 0.000000519 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09091 0.00118 0.00191 0.00247 0.00375 Eigenvalues --- 0.00642 0.01098 0.01268 0.02763 0.02964 Eigenvalues --- 0.03227 0.03565 0.03792 0.04289 0.04461 Eigenvalues --- 0.04474 0.04537 0.04990 0.05862 0.07122 Eigenvalues --- 0.07215 0.09949 0.11007 0.11336 0.11981 Eigenvalues --- 0.12132 0.12503 0.14692 0.14957 0.15433 Eigenvalues --- 0.16052 0.17116 0.17674 0.19858 0.21074 Eigenvalues --- 0.23761 0.25613 0.26993 0.27906 0.28346 Eigenvalues --- 0.30027 0.30454 0.31533 0.31984 0.32923 Eigenvalues --- 0.33070 0.33107 0.33259 0.33365 0.33896 Eigenvalues --- 0.34059 0.34174 0.45697 0.48395 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72547 0.61488 0.14487 -0.10905 0.08301 R6 A19 A33 D27 D25 1 -0.06987 0.06649 0.06642 -0.06197 -0.05968 RFO step: Lambda0=2.652256886D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008823 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R2 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R3 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R4 2.85394 0.00000 0.00000 0.00000 0.00000 2.85393 R5 2.06004 0.00000 0.00000 0.00000 0.00000 2.06003 R6 2.93610 0.00000 0.00000 0.00000 0.00000 2.93610 R7 2.67681 0.00000 0.00000 0.00001 0.00001 2.67682 R8 2.51460 0.00000 0.00000 -0.00001 -0.00001 2.51459 R9 2.85070 0.00000 0.00000 0.00000 0.00000 2.85070 R10 2.60073 0.00000 0.00000 0.00000 0.00000 2.60074 R11 2.37893 0.00000 0.00000 0.00001 0.00001 2.37894 R12 2.06872 0.00000 0.00000 0.00000 0.00000 2.06873 R13 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R14 2.88368 0.00000 0.00000 0.00000 0.00000 2.88368 R15 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R16 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R17 2.05546 0.00000 0.00000 0.00000 0.00000 2.05547 R18 2.63189 0.00000 0.00000 0.00000 0.00000 2.63189 R19 1.82223 0.00000 0.00000 0.00000 0.00000 1.82223 R20 2.68566 0.00000 0.00000 0.00001 0.00001 2.68567 A1 1.89907 0.00000 0.00000 0.00000 0.00000 1.89907 A2 1.89520 0.00000 0.00000 0.00000 0.00000 1.89520 A3 1.95060 0.00000 0.00000 0.00000 0.00000 1.95060 A4 1.88820 0.00000 0.00000 0.00000 0.00000 1.88820 A5 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A6 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A7 1.94054 0.00000 0.00000 0.00001 0.00001 1.94056 A8 2.03350 0.00000 0.00000 -0.00001 -0.00001 2.03349 A9 1.91007 0.00000 0.00000 -0.00001 -0.00001 1.91007 A10 1.86538 0.00000 0.00000 0.00001 0.00001 1.86538 A11 1.91714 0.00000 0.00000 0.00000 0.00000 1.91714 A12 1.78998 0.00000 0.00000 -0.00001 -0.00001 1.78997 A13 1.51331 0.00000 0.00000 0.00000 0.00000 1.51331 A14 2.09118 0.00000 0.00000 -0.00002 -0.00002 2.09116 A15 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 A16 1.94760 0.00000 0.00000 0.00002 0.00002 1.94761 A17 1.98661 0.00000 0.00000 0.00000 0.00000 1.98662 A18 1.86558 0.00000 0.00000 -0.00001 -0.00001 1.86557 A19 2.33845 0.00000 0.00000 0.00000 0.00000 2.33845 A20 1.89318 0.00000 0.00000 -0.00001 -0.00001 1.89317 A21 1.87453 0.00000 0.00000 0.00000 0.00000 1.87453 A22 1.99839 0.00000 0.00000 0.00000 0.00000 1.99840 A23 1.85487 0.00000 0.00000 0.00000 0.00000 1.85487 A24 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92136 A25 1.91554 0.00000 0.00000 0.00002 0.00002 1.91555 A26 1.93593 0.00000 0.00000 0.00001 0.00001 1.93594 A27 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A28 1.95552 0.00000 0.00000 -0.00002 -0.00002 1.95550 A29 1.89248 0.00000 0.00000 0.00000 0.00000 1.89249 A30 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A31 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A32 1.82476 0.00000 0.00000 0.00000 0.00000 1.82476 A33 1.62335 0.00000 0.00000 0.00000 0.00000 1.62335 A34 1.94945 0.00000 0.00000 0.00000 0.00000 1.94945 A35 1.77632 0.00000 0.00000 0.00000 0.00000 1.77632 D1 3.10449 0.00000 0.00000 0.00004 0.00004 3.10453 D2 -1.03592 0.00000 0.00000 0.00006 0.00006 -1.03586 D3 0.98349 0.00000 0.00000 0.00004 0.00004 0.98353 D4 -1.07395 0.00000 0.00000 0.00004 0.00004 -1.07391 D5 1.06882 0.00000 0.00000 0.00006 0.00006 1.06888 D6 3.08823 0.00000 0.00000 0.00004 0.00004 3.08827 D7 0.99804 0.00000 0.00000 0.00005 0.00005 0.99809 D8 3.14082 0.00000 0.00000 0.00006 0.00006 3.14088 D9 -1.12296 0.00000 0.00000 0.00004 0.00004 -1.12292 D10 2.62317 0.00000 0.00000 0.00001 0.00001 2.62317 D11 0.64978 0.00000 0.00000 -0.00001 -0.00001 0.64977 D12 -1.65073 0.00000 0.00000 0.00001 0.00001 -1.65072 D13 -1.47861 0.00000 0.00000 0.00003 0.00003 -1.47858 D14 2.83119 0.00000 0.00000 0.00001 0.00001 2.83119 D15 0.53068 0.00000 0.00000 0.00003 0.00003 0.53071 D16 0.53782 0.00000 0.00000 0.00002 0.00002 0.53784 D17 -1.43557 0.00000 0.00000 0.00001 0.00001 -1.43557 D18 2.54710 0.00000 0.00000 0.00003 0.00003 2.54713 D19 -2.96462 0.00000 0.00000 0.00001 0.00001 -2.96461 D20 1.18352 0.00000 0.00000 0.00000 0.00000 1.18351 D21 -0.79512 0.00000 0.00000 -0.00001 -0.00001 -0.79512 D22 -0.17957 0.00000 0.00000 -0.00005 -0.00005 -0.17962 D23 1.92972 0.00000 0.00000 -0.00007 -0.00007 1.92965 D24 -2.24015 0.00000 0.00000 -0.00007 -0.00007 -2.24022 D25 -1.06055 0.00000 0.00000 -0.00003 -0.00003 -1.06058 D26 -3.05859 0.00000 0.00000 -0.00002 -0.00002 -3.05861 D27 1.09279 0.00000 0.00000 -0.00005 -0.00005 1.09274 D28 -2.78753 0.00000 0.00000 -0.00003 -0.00003 -2.78757 D29 1.49761 0.00000 0.00000 -0.00003 -0.00003 1.49758 D30 -0.63419 0.00000 0.00000 -0.00006 -0.00006 -0.63425 D31 1.31329 0.00000 0.00000 -0.00004 -0.00004 1.31325 D32 -0.68474 0.00000 0.00000 -0.00004 -0.00004 -0.68478 D33 -2.81655 0.00000 0.00000 -0.00006 -0.00006 -2.81662 D34 -0.78933 0.00000 0.00000 0.00007 0.00007 -0.78926 D35 0.93591 0.00000 0.00000 0.00008 0.00008 0.93599 D36 3.09439 0.00000 0.00000 0.00009 0.00009 3.09448 D37 -0.27457 0.00000 0.00000 0.00005 0.00005 -0.27452 D38 1.01031 0.00000 0.00000 -0.00019 -0.00019 1.01012 D39 3.10039 0.00000 0.00000 -0.00018 -0.00018 3.10021 D40 -1.08064 0.00000 0.00000 -0.00019 -0.00019 -1.08084 D41 -3.13476 0.00000 0.00000 -0.00021 -0.00021 -3.13497 D42 -1.04468 0.00000 0.00000 -0.00020 -0.00020 -1.04488 D43 1.05747 0.00000 0.00000 -0.00021 -0.00021 1.05726 D44 -1.09900 0.00000 0.00000 -0.00021 -0.00021 -1.09921 D45 0.99108 0.00000 0.00000 -0.00020 -0.00020 0.99088 D46 3.09323 0.00000 0.00000 -0.00021 -0.00021 3.09302 D47 0.61963 0.00000 0.00000 -0.00002 -0.00002 0.61961 D48 -1.58927 0.00000 0.00000 -0.00007 -0.00007 -1.58935 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-4.859408D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5102 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5537 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4165 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3307 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5085 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3762 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2589 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(9,12) 1.526 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0877 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9643 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4212 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5872 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.761 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1856 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4311 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9883 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.185 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.511 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.4391 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8782 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.8442 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.5583 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.7062 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.816 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.9268 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.5892 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.8245 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.8901 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.9833 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.4711 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.4026 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.4995 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.2762 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0867 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.7523 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.9205 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.686 -DE/DX = 0.0 ! ! A28 A(9,12,15) 112.0428 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.4313 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.236 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4082 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.5508 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.0112 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.6954 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.7757 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.874 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.3538 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 56.3498 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.533 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.2392 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 176.9428 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.1834 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.9556 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.3408 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.2964 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 37.2295 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -94.58 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -84.7181 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 162.215 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 30.4055 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 30.8147 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -82.2522 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 145.9383 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.8601 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 67.8105 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -45.5569 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -10.2885 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 110.5647 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -128.3514 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -60.7651 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -175.2443 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 62.6121 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -159.7139 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 85.8069 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -36.3367 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 75.2462 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -39.233 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -161.3766 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -45.2252 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 53.6238 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 177.2952 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -15.7319 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.8866 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.6395 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.9163 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.6084 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.8555 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.5887 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.9682 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 56.7848 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.2289 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.502 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -91.0586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491993 -1.246248 1.748920 2 1 0 1.497548 -0.834891 1.817654 3 1 0 -0.122006 -0.806349 2.534381 4 1 0 0.543993 -2.320412 1.919681 5 6 0 -0.136439 -0.967101 0.404313 6 1 0 -1.127757 -1.414829 0.332200 7 6 0 -0.286215 0.527086 0.005552 8 1 0 -0.164981 0.122940 -1.256450 9 6 0 0.791660 1.514513 0.378143 10 1 0 0.879986 1.536322 1.469079 11 1 0 0.444468 2.504483 0.079710 12 6 0 2.152606 1.233558 -0.252332 13 1 0 2.081565 1.215696 -1.339005 14 1 0 2.857385 2.012822 0.033865 15 1 0 2.556798 0.273275 0.060056 16 8 0 0.697373 -1.477367 -0.620811 17 8 0 0.156482 -0.966912 -1.798343 18 1 0 -2.753923 0.593915 -0.994412 19 8 0 -1.492624 1.128341 0.283277 20 8 0 -2.588632 0.304063 -0.089700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088614 0.000000 3 H 1.089704 1.771290 0.000000 4 H 1.088895 1.768177 1.764596 0.000000 5 C 1.510238 2.164469 2.136174 2.142611 0.000000 6 H 2.158495 3.071665 2.496274 2.476878 1.090124 7 C 2.605696 2.884528 2.863562 3.530069 1.553718 8 H 3.367275 3.623749 3.903309 4.069450 1.986740 9 C 3.096873 2.844321 3.297050 4.140571 2.649615 10 H 2.823392 2.474982 2.761696 3.897478 2.904131 11 H 4.105667 3.909072 4.160278 5.164786 3.534787 12 C 3.593339 2.998737 4.135317 4.464973 3.242501 13 H 4.257134 3.809262 4.893619 5.048487 3.566974 14 H 4.376989 3.624987 4.803861 5.261655 4.240302 15 H 3.069956 2.332208 3.803139 3.773169 2.985058 16 O 2.389817 2.645594 3.328195 2.681110 1.416507 17 O 3.574027 3.858927 4.344632 3.975655 2.222047 18 H 4.631202 5.293789 4.619535 5.278399 3.353271 19 O 3.424250 3.892264 3.269417 4.326607 2.498953 20 O 3.908226 4.651030 3.768694 4.553990 2.805915 6 7 8 9 10 6 H 0.000000 7 C 2.141478 0.000000 8 H 2.411531 1.330669 0.000000 9 C 3.502472 1.508525 2.350219 0.000000 10 H 3.746040 2.126145 3.243164 1.094722 0.000000 11 H 4.230444 2.109383 2.797946 1.090709 1.748530 12 C 4.256338 2.552147 2.759155 1.525979 2.162055 13 H 4.473515 2.808630 2.499580 2.168351 3.071144 14 H 5.264898 3.477130 3.790945 2.152687 2.489377 15 H 4.061982 2.854841 3.027189 2.181185 2.528306 16 O 2.059913 2.318967 1.925791 3.155652 3.671962 17 O 2.527669 2.383705 1.258874 3.361251 4.179196 18 H 2.905059 2.663452 2.644448 3.911849 4.490235 19 O 2.569677 1.376249 2.268089 2.318637 2.683627 20 O 2.294939 2.315153 2.695959 3.620833 3.997444 11 12 13 14 15 11 H 0.000000 12 C 2.154817 0.000000 13 H 2.520677 1.089139 0.000000 14 H 2.462925 1.088979 1.766941 0.000000 15 H 3.072559 1.087705 1.752534 1.765521 0.000000 16 O 4.050904 3.098805 3.111973 4.156401 2.643064 17 O 3.957348 3.349138 2.946305 4.419353 3.279211 18 H 3.877334 5.003385 4.887465 5.878557 5.423880 19 O 2.384855 3.685872 3.926100 4.446020 4.144730 20 O 3.751033 4.834227 4.919612 5.709136 5.147701 16 17 18 19 20 16 O 0.000000 17 O 1.392734 0.000000 18 H 4.042429 3.398963 0.000000 19 O 3.521814 3.382718 1.873226 0.000000 20 O 3.775368 3.474261 0.964281 1.421189 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555424 -1.161750 1.795298 2 1 0 1.552907 -0.727044 1.829057 3 1 0 -0.057405 -0.695236 2.566180 4 1 0 0.632250 -2.224607 2.019187 5 6 0 -0.096226 -0.963911 0.447325 6 1 0 -1.078754 -1.434815 0.411823 7 6 0 -0.282614 0.504804 -0.024027 8 1 0 -0.169365 0.039821 -1.265657 9 6 0 0.779000 1.531581 0.283145 10 1 0 0.881066 1.610403 1.370245 11 1 0 0.407182 2.497892 -0.059844 12 6 0 2.137223 1.246837 -0.351491 13 1 0 2.052409 1.172525 -1.434777 14 1 0 2.829112 2.053788 -0.114857 15 1 0 2.565582 0.312038 0.003135 16 8 0 0.734705 -1.508346 -0.562445 17 8 0 0.167878 -1.069300 -1.756452 18 1 0 -2.764012 0.470633 -0.991225 19 8 0 -1.497690 1.094655 0.240034 20 8 0 -2.580871 0.230395 -0.075482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242472 1.3681518 1.1869866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35818 -19.33579 -19.31795 -19.30346 -10.37367 Alpha occ. eigenvalues -- -10.35639 -10.30612 -10.29246 -10.28227 -1.27729 Alpha occ. eigenvalues -- -1.24667 -1.06024 -0.98503 -0.90265 -0.85572 Alpha occ. eigenvalues -- -0.79626 -0.74598 -0.68444 -0.64917 -0.63766 Alpha occ. eigenvalues -- -0.59641 -0.57931 -0.56390 -0.55247 -0.52822 Alpha occ. eigenvalues -- -0.50916 -0.49240 -0.48138 -0.47613 -0.46887 Alpha occ. eigenvalues -- -0.46205 -0.43909 -0.42420 -0.42005 -0.40583 Alpha occ. eigenvalues -- -0.33784 -0.30738 Alpha virt. eigenvalues -- 0.02772 0.03253 0.03614 0.04351 0.05243 Alpha virt. eigenvalues -- 0.05349 0.05949 0.06466 0.07019 0.07790 Alpha virt. eigenvalues -- 0.08155 0.08587 0.09532 0.10674 0.11128 Alpha virt. eigenvalues -- 0.11517 0.11860 0.12239 0.12488 0.13093 Alpha virt. eigenvalues -- 0.13418 0.13808 0.14088 0.14410 0.15046 Alpha virt. eigenvalues -- 0.15825 0.16116 0.16843 0.17238 0.17779 Alpha virt. eigenvalues -- 0.18460 0.19120 0.19445 0.20329 0.20449 Alpha virt. eigenvalues -- 0.20937 0.21207 0.21963 0.22711 0.23773 Alpha virt. eigenvalues -- 0.24023 0.24480 0.24747 0.25175 0.25236 Alpha virt. eigenvalues -- 0.26227 0.27006 0.27241 0.27538 0.28049 Alpha virt. eigenvalues -- 0.28497 0.29007 0.29505 0.30024 0.30247 Alpha virt. eigenvalues -- 0.31403 0.31953 0.32489 0.32567 0.33199 Alpha virt. eigenvalues -- 0.33668 0.34022 0.34998 0.35281 0.35810 Alpha virt. eigenvalues -- 0.35888 0.36986 0.37034 0.37290 0.37855 Alpha virt. eigenvalues -- 0.38314 0.38733 0.39542 0.40060 0.40249 Alpha virt. eigenvalues -- 0.40865 0.41008 0.41586 0.42462 0.42790 Alpha virt. eigenvalues -- 0.43003 0.43416 0.44222 0.44956 0.45369 Alpha virt. eigenvalues -- 0.46293 0.46385 0.46696 0.47459 0.48220 Alpha virt. eigenvalues -- 0.48282 0.49087 0.49270 0.50279 0.50925 Alpha virt. eigenvalues -- 0.51098 0.51485 0.51583 0.52824 0.53329 Alpha virt. eigenvalues -- 0.53640 0.54301 0.55304 0.55661 0.56699 Alpha virt. eigenvalues -- 0.56893 0.57485 0.57599 0.58336 0.59076 Alpha virt. eigenvalues -- 0.59348 0.60124 0.60511 0.60893 0.61925 Alpha virt. eigenvalues -- 0.62779 0.63342 0.63901 0.64725 0.65504 Alpha virt. eigenvalues -- 0.65739 0.66470 0.67870 0.68796 0.68991 Alpha virt. eigenvalues -- 0.69327 0.70108 0.71956 0.72521 0.73398 Alpha virt. eigenvalues -- 0.74305 0.75514 0.75733 0.76337 0.76951 Alpha virt. eigenvalues -- 0.77778 0.79129 0.79272 0.79597 0.80601 Alpha virt. eigenvalues -- 0.81720 0.82030 0.82339 0.82893 0.84014 Alpha virt. eigenvalues -- 0.85061 0.85341 0.85606 0.86018 0.86296 Alpha virt. eigenvalues -- 0.86720 0.87378 0.88266 0.88664 0.89722 Alpha virt. eigenvalues -- 0.90207 0.90987 0.91466 0.92205 0.92265 Alpha virt. eigenvalues -- 0.93528 0.93740 0.94554 0.95696 0.96193 Alpha virt. eigenvalues -- 0.96948 0.97347 0.97792 0.98929 0.99437 Alpha virt. eigenvalues -- 1.00307 1.00829 1.01184 1.02026 1.02508 Alpha virt. eigenvalues -- 1.02920 1.03401 1.04045 1.05010 1.05612 Alpha virt. eigenvalues -- 1.06173 1.07369 1.07501 1.08184 1.09153 Alpha virt. eigenvalues -- 1.09763 1.10886 1.11867 1.12065 1.12464 Alpha virt. eigenvalues -- 1.13282 1.14504 1.15159 1.15997 1.16380 Alpha virt. eigenvalues -- 1.16600 1.17208 1.18613 1.18822 1.19680 Alpha virt. eigenvalues -- 1.20578 1.20832 1.21254 1.22471 1.23488 Alpha virt. eigenvalues -- 1.23876 1.24376 1.24969 1.25634 1.26781 Alpha virt. eigenvalues -- 1.28105 1.28288 1.29002 1.29833 1.30854 Alpha virt. eigenvalues -- 1.32060 1.33465 1.33938 1.34557 1.35080 Alpha virt. eigenvalues -- 1.35527 1.36794 1.37850 1.38959 1.39081 Alpha virt. eigenvalues -- 1.40614 1.41543 1.41764 1.42804 1.44068 Alpha virt. eigenvalues -- 1.45207 1.45445 1.46500 1.47328 1.48055 Alpha virt. eigenvalues -- 1.49300 1.50154 1.50431 1.51218 1.52358 Alpha virt. eigenvalues -- 1.52994 1.53504 1.54001 1.55182 1.55353 Alpha virt. eigenvalues -- 1.56353 1.57034 1.57732 1.57988 1.58369 Alpha virt. eigenvalues -- 1.59240 1.59886 1.60866 1.61456 1.61917 Alpha virt. eigenvalues -- 1.62563 1.63167 1.64214 1.65126 1.65856 Alpha virt. eigenvalues -- 1.66155 1.67683 1.68117 1.68688 1.69311 Alpha virt. eigenvalues -- 1.69424 1.69962 1.71614 1.71884 1.72829 Alpha virt. eigenvalues -- 1.74898 1.75198 1.75736 1.76787 1.77315 Alpha virt. eigenvalues -- 1.78291 1.79032 1.80951 1.81717 1.82251 Alpha virt. eigenvalues -- 1.83240 1.84296 1.85451 1.86148 1.86475 Alpha virt. eigenvalues -- 1.87206 1.88343 1.89867 1.90515 1.91524 Alpha virt. eigenvalues -- 1.92379 1.93225 1.94494 1.94797 1.96708 Alpha virt. eigenvalues -- 1.97897 1.98469 1.99358 2.00128 2.01653 Alpha virt. eigenvalues -- 2.02429 2.03587 2.05163 2.05584 2.06607 Alpha virt. eigenvalues -- 2.07753 2.09176 2.10588 2.11747 2.12892 Alpha virt. eigenvalues -- 2.14010 2.15167 2.16215 2.17105 2.17523 Alpha virt. eigenvalues -- 2.18506 2.19692 2.20946 2.22275 2.23374 Alpha virt. eigenvalues -- 2.24222 2.24950 2.25806 2.26650 2.28670 Alpha virt. eigenvalues -- 2.29621 2.30511 2.31164 2.31422 2.32704 Alpha virt. eigenvalues -- 2.34407 2.34767 2.36553 2.37977 2.39147 Alpha virt. eigenvalues -- 2.39307 2.40854 2.42253 2.44725 2.45330 Alpha virt. eigenvalues -- 2.46992 2.49486 2.50005 2.50188 2.52140 Alpha virt. eigenvalues -- 2.53742 2.54416 2.57137 2.59116 2.60054 Alpha virt. eigenvalues -- 2.61040 2.63389 2.66001 2.67499 2.68001 Alpha virt. eigenvalues -- 2.69680 2.71416 2.73628 2.74400 2.76954 Alpha virt. eigenvalues -- 2.78260 2.79638 2.81783 2.83076 2.84534 Alpha virt. eigenvalues -- 2.85503 2.88083 2.90603 2.91858 2.93839 Alpha virt. eigenvalues -- 2.96333 2.96891 2.98175 3.01225 3.01751 Alpha virt. eigenvalues -- 3.04891 3.08528 3.11596 3.13362 3.14840 Alpha virt. eigenvalues -- 3.16299 3.17406 3.20643 3.21055 3.21853 Alpha virt. eigenvalues -- 3.23760 3.25720 3.27043 3.28536 3.30693 Alpha virt. eigenvalues -- 3.31747 3.32023 3.33373 3.34422 3.36809 Alpha virt. eigenvalues -- 3.38352 3.39711 3.41621 3.42815 3.44240 Alpha virt. eigenvalues -- 3.45475 3.45916 3.46971 3.47809 3.49868 Alpha virt. eigenvalues -- 3.51450 3.52435 3.52723 3.53368 3.55945 Alpha virt. eigenvalues -- 3.57723 3.58262 3.58554 3.61061 3.62263 Alpha virt. eigenvalues -- 3.63408 3.65842 3.67110 3.67628 3.69134 Alpha virt. eigenvalues -- 3.69505 3.70371 3.71425 3.72622 3.73679 Alpha virt. eigenvalues -- 3.76427 3.77071 3.78751 3.80366 3.80721 Alpha virt. eigenvalues -- 3.82444 3.83403 3.85143 3.86457 3.87747 Alpha virt. eigenvalues -- 3.89737 3.89827 3.90527 3.92333 3.93089 Alpha virt. eigenvalues -- 3.94571 3.96572 3.97692 4.00158 4.01149 Alpha virt. eigenvalues -- 4.02687 4.04141 4.05064 4.05880 4.07597 Alpha virt. eigenvalues -- 4.08888 4.10860 4.11164 4.12856 4.14185 Alpha virt. eigenvalues -- 4.14788 4.16227 4.17894 4.18359 4.20876 Alpha virt. eigenvalues -- 4.22047 4.23862 4.25672 4.26772 4.28195 Alpha virt. eigenvalues -- 4.28713 4.30535 4.32566 4.33125 4.35239 Alpha virt. eigenvalues -- 4.35792 4.36009 4.40396 4.41427 4.41720 Alpha virt. eigenvalues -- 4.45276 4.46152 4.47315 4.49479 4.49803 Alpha virt. eigenvalues -- 4.51431 4.52283 4.55250 4.56918 4.59031 Alpha virt. eigenvalues -- 4.59178 4.60829 4.62346 4.63409 4.65170 Alpha virt. eigenvalues -- 4.65334 4.66998 4.69176 4.69763 4.70649 Alpha virt. eigenvalues -- 4.72918 4.74125 4.76597 4.78348 4.79530 Alpha virt. eigenvalues -- 4.82387 4.82732 4.86023 4.87398 4.88754 Alpha virt. eigenvalues -- 4.91130 4.92206 4.94400 4.95858 4.96616 Alpha virt. eigenvalues -- 4.97171 4.98766 5.01270 5.02002 5.04448 Alpha virt. eigenvalues -- 5.05713 5.06113 5.06719 5.09114 5.11396 Alpha virt. eigenvalues -- 5.13424 5.15094 5.15985 5.19338 5.19444 Alpha virt. eigenvalues -- 5.20813 5.22591 5.25487 5.26472 5.27616 Alpha virt. eigenvalues -- 5.29105 5.31265 5.32695 5.35206 5.37521 Alpha virt. eigenvalues -- 5.39844 5.41900 5.43192 5.44734 5.46337 Alpha virt. eigenvalues -- 5.50218 5.50703 5.54719 5.55163 5.59584 Alpha virt. eigenvalues -- 5.62133 5.64845 5.67477 5.71504 5.71908 Alpha virt. eigenvalues -- 5.78191 5.80046 5.86442 5.89233 5.92680 Alpha virt. eigenvalues -- 5.93856 5.96237 5.97306 6.00029 6.03135 Alpha virt. eigenvalues -- 6.04588 6.06919 6.08314 6.12539 6.15456 Alpha virt. eigenvalues -- 6.19261 6.26436 6.29375 6.32050 6.34077 Alpha virt. eigenvalues -- 6.40312 6.42365 6.46466 6.50051 6.50952 Alpha virt. eigenvalues -- 6.54193 6.55250 6.57611 6.58943 6.61587 Alpha virt. eigenvalues -- 6.61979 6.66035 6.69475 6.70476 6.71705 Alpha virt. eigenvalues -- 6.73928 6.74840 6.78319 6.79627 6.80876 Alpha virt. eigenvalues -- 6.89500 6.92172 6.92365 6.94391 6.97981 Alpha virt. eigenvalues -- 6.99417 7.02233 7.02554 7.05893 7.07571 Alpha virt. eigenvalues -- 7.08753 7.09820 7.14054 7.16529 7.21510 Alpha virt. eigenvalues -- 7.25879 7.30758 7.33182 7.37992 7.43792 Alpha virt. eigenvalues -- 7.47463 7.54697 7.65405 7.71349 7.72907 Alpha virt. eigenvalues -- 7.79043 7.92908 8.01587 8.23691 8.39062 Alpha virt. eigenvalues -- 8.44217 14.21943 15.15537 15.35501 15.64289 Alpha virt. eigenvalues -- 17.09987 17.68838 18.17533 18.78704 19.06950 Beta occ. eigenvalues -- -19.35504 -19.33577 -19.31635 -19.29242 -10.36739 Beta occ. eigenvalues -- -10.35611 -10.30632 -10.29233 -10.28216 -1.27235 Beta occ. eigenvalues -- -1.23440 -1.05525 -0.96667 -0.89671 -0.85048 Beta occ. eigenvalues -- -0.78777 -0.74291 -0.67950 -0.63695 -0.62773 Beta occ. eigenvalues -- -0.58493 -0.57349 -0.55968 -0.54476 -0.52301 Beta occ. eigenvalues -- -0.49594 -0.48913 -0.47436 -0.46779 -0.46545 Beta occ. eigenvalues -- -0.45701 -0.43163 -0.41604 -0.40121 -0.39224 Beta occ. eigenvalues -- -0.32035 Beta virt. eigenvalues -- -0.05117 0.02893 0.03367 0.03666 0.04461 Beta virt. eigenvalues -- 0.05318 0.05413 0.06007 0.06614 0.07065 Beta virt. eigenvalues -- 0.07902 0.08275 0.08811 0.09652 0.10778 Beta virt. eigenvalues -- 0.11281 0.11587 0.11925 0.12309 0.12610 Beta virt. eigenvalues -- 0.13168 0.13482 0.14118 0.14249 0.14522 Beta virt. eigenvalues -- 0.15128 0.16020 0.16191 0.16939 0.17328 Beta virt. eigenvalues -- 0.17844 0.18611 0.19321 0.19591 0.20540 Beta virt. eigenvalues -- 0.20713 0.21070 0.21398 0.22133 0.22947 Beta virt. eigenvalues -- 0.24024 0.24153 0.24585 0.24994 0.25357 Beta virt. eigenvalues -- 0.25491 0.26471 0.27204 0.27453 0.28028 Beta virt. eigenvalues -- 0.28183 0.28656 0.29108 0.29660 0.30127 Beta virt. eigenvalues -- 0.30430 0.31656 0.32177 0.32601 0.32830 Beta virt. eigenvalues -- 0.33398 0.33878 0.34188 0.35155 0.35404 Beta virt. eigenvalues -- 0.35969 0.36098 0.37088 0.37100 0.37375 Beta virt. eigenvalues -- 0.37922 0.38402 0.38817 0.39664 0.40226 Beta virt. eigenvalues -- 0.40332 0.41072 0.41326 0.41727 0.42593 Beta virt. eigenvalues -- 0.42887 0.43190 0.43540 0.44487 0.45026 Beta virt. eigenvalues -- 0.45476 0.46392 0.46591 0.46770 0.47529 Beta virt. eigenvalues -- 0.48311 0.48343 0.49231 0.49375 0.50482 Beta virt. eigenvalues -- 0.50975 0.51177 0.51537 0.51808 0.52912 Beta virt. eigenvalues -- 0.53551 0.53787 0.54501 0.55445 0.55753 Beta virt. eigenvalues -- 0.56852 0.56977 0.57618 0.57778 0.58400 Beta virt. eigenvalues -- 0.59158 0.59447 0.60211 0.60584 0.61021 Beta virt. eigenvalues -- 0.62008 0.62883 0.63436 0.64007 0.64810 Beta virt. eigenvalues -- 0.65578 0.65881 0.66544 0.68025 0.68867 Beta virt. eigenvalues -- 0.69091 0.69442 0.70230 0.72003 0.72594 Beta virt. eigenvalues -- 0.73451 0.74396 0.75579 0.75848 0.76388 Beta virt. eigenvalues -- 0.77065 0.77956 0.79190 0.79376 0.79688 Beta virt. eigenvalues -- 0.80676 0.81819 0.82082 0.82430 0.82967 Beta virt. eigenvalues -- 0.84125 0.85159 0.85442 0.85682 0.86186 Beta virt. eigenvalues -- 0.86442 0.86799 0.87440 0.88327 0.88738 Beta virt. eigenvalues -- 0.89854 0.90283 0.91287 0.91598 0.92280 Beta virt. eigenvalues -- 0.92340 0.93632 0.93849 0.94586 0.95835 Beta virt. eigenvalues -- 0.96302 0.97061 0.97430 0.97878 0.99025 Beta virt. eigenvalues -- 0.99539 1.00413 1.00968 1.01258 1.02114 Beta virt. eigenvalues -- 1.02684 1.03011 1.03539 1.04085 1.05134 Beta virt. eigenvalues -- 1.05696 1.06249 1.07447 1.07672 1.08272 Beta virt. eigenvalues -- 1.09229 1.09848 1.10995 1.11953 1.12147 Beta virt. eigenvalues -- 1.12562 1.13396 1.14613 1.15234 1.16102 Beta virt. eigenvalues -- 1.16498 1.16675 1.17293 1.18694 1.18852 Beta virt. eigenvalues -- 1.19724 1.20638 1.21021 1.21366 1.22516 Beta virt. eigenvalues -- 1.23526 1.23967 1.24445 1.25074 1.25670 Beta virt. eigenvalues -- 1.26862 1.28141 1.28378 1.29037 1.29858 Beta virt. eigenvalues -- 1.30906 1.32139 1.33526 1.34067 1.34637 Beta virt. eigenvalues -- 1.35107 1.35691 1.36941 1.37928 1.39054 Beta virt. eigenvalues -- 1.39262 1.40747 1.41616 1.41835 1.42913 Beta virt. eigenvalues -- 1.44149 1.45314 1.45543 1.46601 1.47466 Beta virt. eigenvalues -- 1.48140 1.49581 1.50244 1.50543 1.51384 Beta virt. eigenvalues -- 1.52444 1.53111 1.53711 1.54152 1.55271 Beta virt. eigenvalues -- 1.55430 1.56455 1.57135 1.57810 1.58089 Beta virt. eigenvalues -- 1.58473 1.59399 1.60036 1.60962 1.61590 Beta virt. eigenvalues -- 1.62038 1.62666 1.63279 1.64303 1.65279 Beta virt. eigenvalues -- 1.66054 1.66310 1.67783 1.68218 1.68866 Beta virt. eigenvalues -- 1.69451 1.69637 1.70187 1.71771 1.72040 Beta virt. eigenvalues -- 1.72919 1.75165 1.75293 1.75862 1.77150 Beta virt. eigenvalues -- 1.77507 1.78382 1.79137 1.81113 1.81803 Beta virt. eigenvalues -- 1.82368 1.83414 1.84496 1.85674 1.86302 Beta virt. eigenvalues -- 1.86615 1.87360 1.88664 1.89975 1.90696 Beta virt. eigenvalues -- 1.91622 1.92466 1.93495 1.94748 1.94881 Beta virt. eigenvalues -- 1.96929 1.98026 1.98639 1.99532 2.00325 Beta virt. eigenvalues -- 2.01903 2.02641 2.03811 2.05412 2.05753 Beta virt. eigenvalues -- 2.06738 2.07951 2.09293 2.10668 2.11840 Beta virt. eigenvalues -- 2.13064 2.14173 2.15285 2.16410 2.17227 Beta virt. eigenvalues -- 2.17665 2.18695 2.19870 2.21071 2.22416 Beta virt. eigenvalues -- 2.23544 2.24430 2.25161 2.26005 2.26789 Beta virt. eigenvalues -- 2.28954 2.29835 2.30760 2.31360 2.31735 Beta virt. eigenvalues -- 2.32885 2.34718 2.34966 2.36800 2.38305 Beta virt. eigenvalues -- 2.39382 2.39681 2.41122 2.42545 2.44964 Beta virt. eigenvalues -- 2.45644 2.47356 2.49648 2.50281 2.50403 Beta virt. eigenvalues -- 2.52328 2.53915 2.54700 2.57331 2.59582 Beta virt. eigenvalues -- 2.60332 2.61275 2.63692 2.66272 2.67820 Beta virt. eigenvalues -- 2.68263 2.69900 2.71641 2.73840 2.74640 Beta virt. eigenvalues -- 2.77289 2.78475 2.79931 2.81926 2.83285 Beta virt. eigenvalues -- 2.84789 2.85801 2.88511 2.91003 2.92052 Beta virt. eigenvalues -- 2.94305 2.96634 2.97133 2.98859 3.01486 Beta virt. eigenvalues -- 3.02358 3.05241 3.08824 3.11833 3.13618 Beta virt. eigenvalues -- 3.15058 3.16628 3.17636 3.20882 3.21275 Beta virt. eigenvalues -- 3.22191 3.23890 3.26017 3.27431 3.28792 Beta virt. eigenvalues -- 3.30946 3.32030 3.32214 3.33732 3.34817 Beta virt. eigenvalues -- 3.37335 3.38742 3.39896 3.41747 3.43009 Beta virt. eigenvalues -- 3.44459 3.45620 3.46096 3.47362 3.48130 Beta virt. eigenvalues -- 3.50281 3.51630 3.52796 3.53128 3.53561 Beta virt. eigenvalues -- 3.56324 3.57887 3.58548 3.58884 3.61265 Beta virt. eigenvalues -- 3.62499 3.63557 3.66205 3.67414 3.67868 Beta virt. eigenvalues -- 3.69268 3.69706 3.70590 3.71583 3.72859 Beta virt. eigenvalues -- 3.73909 3.76740 3.77258 3.78881 3.80557 Beta virt. eigenvalues -- 3.81046 3.82710 3.83601 3.85445 3.86666 Beta virt. eigenvalues -- 3.88261 3.90061 3.90351 3.90717 3.92826 Beta virt. eigenvalues -- 3.93340 3.94841 3.96743 3.97950 4.00459 Beta virt. eigenvalues -- 4.01384 4.02891 4.04454 4.05570 4.06170 Beta virt. eigenvalues -- 4.07697 4.09094 4.11112 4.11430 4.13132 Beta virt. eigenvalues -- 4.14553 4.15325 4.16488 4.18106 4.18558 Beta virt. eigenvalues -- 4.21228 4.22460 4.24059 4.26120 4.27161 Beta virt. eigenvalues -- 4.28506 4.28965 4.30914 4.32785 4.33285 Beta virt. eigenvalues -- 4.35413 4.35955 4.36620 4.40888 4.41833 Beta virt. eigenvalues -- 4.41994 4.45423 4.46386 4.47516 4.49702 Beta virt. eigenvalues -- 4.50148 4.51563 4.52419 4.55427 4.57210 Beta virt. eigenvalues -- 4.59244 4.59548 4.61094 4.62520 4.63643 Beta virt. eigenvalues -- 4.65401 4.65537 4.67225 4.69355 4.69877 Beta virt. eigenvalues -- 4.70806 4.73143 4.74396 4.76849 4.78532 Beta virt. eigenvalues -- 4.79814 4.82829 4.82970 4.86222 4.87512 Beta virt. eigenvalues -- 4.88901 4.91357 4.92448 4.94642 4.95952 Beta virt. eigenvalues -- 4.96656 4.97436 4.98921 5.01414 5.02115 Beta virt. eigenvalues -- 5.04638 5.05799 5.06288 5.06928 5.09202 Beta virt. eigenvalues -- 5.11522 5.13705 5.15257 5.16098 5.19502 Beta virt. eigenvalues -- 5.19587 5.20961 5.22915 5.25637 5.26609 Beta virt. eigenvalues -- 5.27775 5.29284 5.31416 5.32932 5.35362 Beta virt. eigenvalues -- 5.37656 5.40152 5.41997 5.43462 5.44968 Beta virt. eigenvalues -- 5.46460 5.50339 5.50864 5.54878 5.55272 Beta virt. eigenvalues -- 5.59889 5.62245 5.65041 5.67779 5.71970 Beta virt. eigenvalues -- 5.72300 5.78316 5.80211 5.86668 5.89921 Beta virt. eigenvalues -- 5.92790 5.94378 5.96314 5.97561 6.00204 Beta virt. eigenvalues -- 6.03303 6.04783 6.07183 6.08460 6.13142 Beta virt. eigenvalues -- 6.15604 6.19922 6.26800 6.29983 6.32557 Beta virt. eigenvalues -- 6.34589 6.40540 6.42948 6.46841 6.50186 Beta virt. eigenvalues -- 6.51175 6.54484 6.55453 6.58147 6.59408 Beta virt. eigenvalues -- 6.62064 6.62784 6.67575 6.69898 6.71018 Beta virt. eigenvalues -- 6.72222 6.74549 6.75690 6.78616 6.80237 Beta virt. eigenvalues -- 6.82090 6.89754 6.92553 6.93032 6.94722 Beta virt. eigenvalues -- 6.98759 7.00139 7.02714 7.03361 7.07391 Beta virt. eigenvalues -- 7.08839 7.10155 7.10512 7.14904 7.17443 Beta virt. eigenvalues -- 7.23377 7.26631 7.31190 7.34437 7.38963 Beta virt. eigenvalues -- 7.44608 7.48508 7.56084 7.66126 7.72482 Beta virt. eigenvalues -- 7.73664 7.79514 7.93936 8.03305 8.23820 Beta virt. eigenvalues -- 8.39302 8.44719 14.23365 15.15844 15.35694 Beta virt. eigenvalues -- 15.64560 17.10165 17.68924 18.17821 18.78959 Beta virt. eigenvalues -- 19.07217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.174457 0.313750 0.348509 0.492775 -0.286181 -0.083297 2 H 0.313750 0.528893 -0.001810 -0.081353 -0.019574 0.032582 3 H 0.348509 -0.001810 0.361263 -0.016285 0.034331 -0.002482 4 H 0.492775 -0.081353 -0.016285 0.542654 -0.043679 -0.064864 5 C -0.286181 -0.019574 0.034331 -0.043679 5.786848 0.271100 6 H -0.083297 0.032582 -0.002482 -0.064864 0.271100 0.739769 7 C -0.012923 -0.110079 0.000067 0.025114 -0.172899 -0.213247 8 H -0.008692 -0.005203 -0.004292 0.003984 0.026710 -0.066814 9 C -0.084629 -0.013997 0.003515 0.004450 0.004559 0.001929 10 H -0.023064 -0.039391 -0.015917 0.010983 0.008794 -0.010916 11 H 0.009628 0.006448 0.001370 0.000036 -0.009703 0.000387 12 C 0.005137 0.004459 0.001652 -0.003077 -0.044184 0.011360 13 H -0.001142 -0.000066 -0.000189 0.000267 0.013602 0.001032 14 H 0.006081 -0.002481 0.000137 -0.000079 -0.016013 0.000115 15 H 0.012381 0.023259 0.000029 -0.003530 -0.025221 0.005743 16 O 0.079867 0.020287 -0.001542 0.002052 -0.109654 -0.113787 17 O -0.008133 0.000691 -0.000731 -0.000944 0.069744 -0.004758 18 H -0.002633 -0.000130 0.000127 -0.000022 0.013069 -0.003444 19 O 0.040955 0.014328 0.011729 -0.005766 0.028621 0.052316 20 O -0.007335 -0.002257 0.002545 0.003790 0.008396 -0.044252 7 8 9 10 11 12 1 C -0.012923 -0.008692 -0.084629 -0.023064 0.009628 0.005137 2 H -0.110079 -0.005203 -0.013997 -0.039391 0.006448 0.004459 3 H 0.000067 -0.004292 0.003515 -0.015917 0.001370 0.001652 4 H 0.025114 0.003984 0.004450 0.010983 0.000036 -0.003077 5 C -0.172899 0.026710 0.004559 0.008794 -0.009703 -0.044184 6 H -0.213247 -0.066814 0.001929 -0.010916 0.000387 0.011360 7 C 6.962689 0.003055 -0.237760 -0.042591 -0.082839 0.028518 8 H 0.003055 0.554138 0.007899 0.007717 -0.007380 -0.000721 9 C -0.237760 0.007899 5.881578 0.471941 0.403419 -0.016426 10 H -0.042591 0.007717 0.471941 0.559374 -0.057197 -0.014370 11 H -0.082839 -0.007380 0.403419 -0.057197 0.610887 -0.115129 12 C 0.028518 -0.000721 -0.016426 -0.014370 -0.115129 5.835879 13 H -0.002971 -0.015841 0.026422 0.006444 -0.010479 0.399103 14 H -0.001857 0.000839 -0.075168 -0.009293 -0.018226 0.481757 15 H -0.039903 -0.014719 0.030144 -0.014846 0.013138 0.290755 16 O 0.068475 0.014509 -0.018220 -0.002279 0.002290 -0.000815 17 O -0.232175 0.009886 -0.004335 -0.001807 0.003123 0.002558 18 H 0.009971 0.012146 -0.005477 -0.000331 -0.000400 -0.001183 19 O -0.457306 0.001273 0.017626 0.003031 0.010140 0.008858 20 O -0.133317 0.022852 0.003013 -0.006995 -0.007126 0.000667 13 14 15 16 17 18 1 C -0.001142 0.006081 0.012381 0.079867 -0.008133 -0.002633 2 H -0.000066 -0.002481 0.023259 0.020287 0.000691 -0.000130 3 H -0.000189 0.000137 0.000029 -0.001542 -0.000731 0.000127 4 H 0.000267 -0.000079 -0.003530 0.002052 -0.000944 -0.000022 5 C 0.013602 -0.016013 -0.025221 -0.109654 0.069744 0.013069 6 H 0.001032 0.000115 0.005743 -0.113787 -0.004758 -0.003444 7 C -0.002971 -0.001857 -0.039903 0.068475 -0.232175 0.009971 8 H -0.015841 0.000839 -0.014719 0.014509 0.009886 0.012146 9 C 0.026422 -0.075168 0.030144 -0.018220 -0.004335 -0.005477 10 H 0.006444 -0.009293 -0.014846 -0.002279 -0.001807 -0.000331 11 H -0.010479 -0.018226 0.013138 0.002290 0.003123 -0.000400 12 C 0.399103 0.481757 0.290755 -0.000815 0.002558 -0.001183 13 H 0.368647 -0.003978 0.012254 -0.004337 0.010880 -0.000068 14 H -0.003978 0.467317 -0.033582 0.003117 0.003495 0.000020 15 H 0.012254 -0.033582 0.397247 0.003975 0.011543 0.000014 16 O -0.004337 0.003117 0.003975 8.780887 -0.234116 -0.000194 17 O 0.010880 0.003495 0.011543 -0.234116 8.907037 -0.002338 18 H -0.000068 0.000020 0.000014 -0.000194 -0.002338 0.577464 19 O 0.000324 0.001994 0.005095 -0.004609 0.019539 0.035077 20 O 0.000399 0.000338 0.000225 0.005611 -0.003904 0.193494 19 20 1 C 0.040955 -0.007335 2 H 0.014328 -0.002257 3 H 0.011729 0.002545 4 H -0.005766 0.003790 5 C 0.028621 0.008396 6 H 0.052316 -0.044252 7 C -0.457306 -0.133317 8 H 0.001273 0.022852 9 C 0.017626 0.003013 10 H 0.003031 -0.006995 11 H 0.010140 -0.007126 12 C 0.008858 0.000667 13 H 0.000324 0.000399 14 H 0.001994 0.000338 15 H 0.005095 0.000225 16 O -0.004609 0.005611 17 O 0.019539 -0.003904 18 H 0.035077 0.193494 19 O 8.984253 -0.227818 20 O -0.227818 8.485381 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014218 -0.006380 -0.016248 0.011126 0.006355 -0.000899 2 H -0.006380 -0.002222 -0.002027 0.001080 0.009574 0.000770 3 H -0.016248 -0.002027 0.017877 -0.003265 0.005527 -0.006817 4 H 0.011126 0.001080 -0.003265 0.001759 -0.005430 0.000165 5 C 0.006355 0.009574 0.005527 -0.005430 0.014343 -0.001957 6 H -0.000899 0.000770 -0.006817 0.000165 -0.001957 0.025587 7 C -0.001918 -0.001232 0.005975 -0.001352 -0.076501 -0.041154 8 H 0.001428 -0.000323 -0.002359 -0.000129 0.022280 0.000812 9 C 0.000057 0.000074 0.001733 0.000073 0.017498 0.002234 10 H 0.001224 0.000104 -0.000689 -0.000112 0.000820 0.001429 11 H 0.000334 0.000081 0.000125 -0.000044 -0.000315 0.000174 12 C -0.002475 -0.001286 0.000924 0.000167 0.001051 -0.001741 13 H -0.000306 -0.000208 0.000146 0.000039 -0.000025 -0.000375 14 H -0.000537 -0.000248 -0.000267 0.000050 0.002074 0.000139 15 H -0.000255 0.000412 -0.000285 -0.000065 -0.001183 0.000309 16 O 0.002695 0.000130 -0.000539 -0.000044 -0.004324 -0.000527 17 O 0.002698 0.001108 -0.001536 -0.000373 0.021042 0.019994 18 H -0.000266 -0.000088 0.000179 0.000000 -0.000834 -0.001744 19 O -0.003690 -0.000610 0.001371 0.000178 0.010229 -0.002648 20 O 0.001131 0.000184 -0.001588 0.000114 0.002969 0.006287 7 8 9 10 11 12 1 C -0.001918 0.001428 0.000057 0.001224 0.000334 -0.002475 2 H -0.001232 -0.000323 0.000074 0.000104 0.000081 -0.001286 3 H 0.005975 -0.002359 0.001733 -0.000689 0.000125 0.000924 4 H -0.001352 -0.000129 0.000073 -0.000112 -0.000044 0.000167 5 C -0.076501 0.022280 0.017498 0.000820 -0.000315 0.001051 6 H -0.041154 0.000812 0.002234 0.001429 0.000174 -0.001741 7 C 1.120213 -0.076903 -0.133455 -0.001368 -0.007716 0.026632 8 H -0.076903 -0.062665 0.020497 0.000320 -0.000100 -0.004728 9 C -0.133455 0.020497 0.018233 0.004771 0.004366 -0.005492 10 H -0.001368 0.000320 0.004771 0.003503 0.000470 0.002026 11 H -0.007716 -0.000100 0.004366 0.000470 0.002373 -0.000559 12 C 0.026632 -0.004728 -0.005492 0.002026 -0.000559 0.007600 13 H 0.003837 -0.000022 -0.000933 -0.000064 -0.000346 0.001095 14 H -0.005254 0.001324 0.003427 0.000313 0.000439 -0.002998 15 H -0.001059 -0.000305 0.002008 0.000441 0.000381 -0.001321 16 O 0.009145 -0.000603 -0.007242 0.000210 -0.000655 0.002742 17 O -0.162787 -0.035421 0.021128 0.001033 0.001667 -0.008203 18 H 0.011999 -0.001543 -0.000729 -0.000055 -0.000059 0.000120 19 O -0.100385 0.005160 0.019293 0.002306 0.000421 -0.001726 20 O -0.029553 0.006653 0.001551 0.000833 -0.000094 -0.000547 13 14 15 16 17 18 1 C -0.000306 -0.000537 -0.000255 0.002695 0.002698 -0.000266 2 H -0.000208 -0.000248 0.000412 0.000130 0.001108 -0.000088 3 H 0.000146 -0.000267 -0.000285 -0.000539 -0.001536 0.000179 4 H 0.000039 0.000050 -0.000065 -0.000044 -0.000373 0.000000 5 C -0.000025 0.002074 -0.001183 -0.004324 0.021042 -0.000834 6 H -0.000375 0.000139 0.000309 -0.000527 0.019994 -0.001744 7 C 0.003837 -0.005254 -0.001059 0.009145 -0.162787 0.011999 8 H -0.000022 0.001324 -0.000305 -0.000603 -0.035421 -0.001543 9 C -0.000933 0.003427 0.002008 -0.007242 0.021128 -0.000729 10 H -0.000064 0.000313 0.000441 0.000210 0.001033 -0.000055 11 H -0.000346 0.000439 0.000381 -0.000655 0.001667 -0.000059 12 C 0.001095 -0.002998 -0.001321 0.002742 -0.008203 0.000120 13 H 0.001431 -0.000283 -0.000500 0.000527 -0.001214 0.000031 14 H -0.000283 -0.000153 -0.000862 -0.000315 0.000419 -0.000015 15 H -0.000500 -0.000862 0.001652 -0.001065 0.002258 0.000010 16 O 0.000527 -0.000315 -0.001065 0.080674 -0.039163 -0.000121 17 O -0.001214 0.000419 0.002258 -0.039163 0.585003 -0.001413 18 H 0.000031 -0.000015 0.000010 -0.000121 -0.001413 0.003011 19 O -0.000263 -0.000001 0.000150 -0.001439 0.012496 -0.001539 20 O -0.000100 0.000055 -0.000049 0.000365 0.002971 -0.001370 19 20 1 C -0.003690 0.001131 2 H -0.000610 0.000184 3 H 0.001371 -0.001588 4 H 0.000178 0.000114 5 C 0.010229 0.002969 6 H -0.002648 0.006287 7 C -0.100385 -0.029553 8 H 0.005160 0.006653 9 C 0.019293 0.001551 10 H 0.002306 0.000833 11 H 0.000421 -0.000094 12 C -0.001726 -0.000547 13 H -0.000263 -0.000100 14 H -0.000001 0.000055 15 H 0.000150 -0.000049 16 O -0.001439 0.000365 17 O 0.012496 0.002971 18 H -0.001539 -0.001370 19 O 0.166757 -0.007284 20 O -0.007284 0.008564 Mulliken charges and spin densities: 1 2 1 C -0.965507 0.008292 2 H 0.331644 -0.001105 3 H 0.277975 -0.001763 4 H 0.133494 0.003935 5 C 0.461334 0.023192 6 H 0.491528 0.000038 7 C 0.641976 0.537164 8 H 0.458651 -0.126627 9 C -0.400483 -0.030907 10 H 0.170713 0.017514 11 H 0.247615 0.000942 12 C -0.874799 0.011282 13 H 0.199698 0.002466 14 H 0.195466 -0.002692 15 H 0.326001 0.000673 16 O -0.491517 0.040451 17 O -0.545256 0.421707 18 H 0.174839 0.005573 19 O -0.539661 0.098775 20 O -0.293709 -0.008909 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.222394 0.009358 5 C 0.952862 0.023230 7 C 0.641976 0.537164 9 C 0.017844 -0.012451 12 C -0.153635 0.011728 16 O -0.491517 0.040451 17 O -0.086605 0.295080 19 O -0.539661 0.098775 20 O -0.118871 -0.003337 Electronic spatial extent (au): = 1228.2875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3016 Y= 1.8280 Z= 1.3179 Tot= 2.2736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1651 YY= -56.2261 ZZ= -54.9987 XY= 2.5117 XZ= 6.1833 YZ= -5.7044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9649 YY= -1.0961 ZZ= 0.1312 XY= 2.5117 XZ= 6.1833 YZ= -5.7044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2676 YYY= -0.7380 ZZZ= 0.0525 XYY= -3.4356 XXY= 1.6756 XXZ= -15.0532 XZZ= -10.8729 YZZ= 3.8302 YYZ= 3.0378 XYZ= 1.9830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -644.4153 YYYY= -493.7333 ZZZZ= -376.1053 XXXY= -13.1932 XXXZ= 43.1931 YYYX= -3.0827 YYYZ= -3.0729 ZZZX= 6.6383 ZZZY= -3.4931 XXYY= -194.5058 XXZZ= -158.0713 YYZZ= -147.7640 XXYZ= -5.8951 YYXZ= 4.7551 ZZXY= -6.9745 N-N= 5.179994897835D+02 E-N=-2.202800885533D+03 KE= 4.949777138008D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00351 3.94874 1.40901 1.31716 2 H(1) -0.00023 -1.03408 -0.36899 -0.34493 3 H(1) 0.00027 1.19955 0.42803 0.40013 4 H(1) 0.00210 9.37458 3.34508 3.12702 5 C(13) -0.01552 -17.44910 -6.22627 -5.82039 6 H(1) 0.00021 0.96049 0.34273 0.32038 7 C(13) 0.04657 52.35637 18.68206 17.46421 8 H(1) -0.01645 -73.52913 -26.23702 -24.52668 9 C(13) -0.00638 -7.16929 -2.55818 -2.39142 10 H(1) 0.01244 55.58855 19.83538 18.54235 11 H(1) 0.00197 8.81778 3.14640 2.94129 12 C(13) 0.00653 7.33820 2.61845 2.44776 13 H(1) -0.00016 -0.72600 -0.25906 -0.24217 14 H(1) -0.00017 -0.77708 -0.27728 -0.25921 15 H(1) -0.00008 -0.36197 -0.12916 -0.12074 16 O(17) 0.04461 -27.04364 -9.64984 -9.02079 17 O(17) 0.03855 -23.37028 -8.33910 -7.79549 18 H(1) 0.00186 8.30616 2.96384 2.77064 19 O(17) 0.01944 -11.78247 -4.20428 -3.93021 20 O(17) 0.02624 -15.90461 -5.67516 -5.30521 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003961 -0.006018 0.009978 2 Atom 0.000338 -0.002273 0.001936 3 Atom -0.004420 -0.002421 0.006841 4 Atom -0.003017 0.001155 0.001862 5 Atom -0.029783 0.059211 -0.029428 6 Atom -0.001089 0.003882 -0.002793 7 Atom -0.304293 -0.303893 0.608186 8 Atom -0.082334 0.039052 0.043282 9 Atom -0.001678 -0.000793 0.002470 10 Atom -0.001108 -0.000891 0.001999 11 Atom -0.004078 0.009963 -0.005885 12 Atom 0.010660 -0.004265 -0.006396 13 Atom 0.004564 -0.001126 -0.003438 14 Atom 0.002526 -0.000454 -0.002072 15 Atom 0.006427 -0.002988 -0.003439 16 Atom -0.079939 0.271608 -0.191669 17 Atom -0.946810 1.678901 -0.732092 18 Atom 0.008631 -0.004592 -0.004039 19 Atom -0.269033 -0.228580 0.497612 20 Atom 0.003464 -0.014928 0.011464 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005791 0.010879 -0.008856 2 Atom -0.001452 0.005013 -0.001590 3 Atom -0.000603 0.000247 -0.002318 4 Atom -0.000735 0.001387 -0.002808 5 Atom -0.040266 -0.001443 0.006779 6 Atom 0.005889 -0.004990 -0.003756 7 Atom 0.002074 0.024019 -0.014271 8 Atom -0.044437 -0.034976 0.119127 9 Atom 0.009205 0.008113 0.011109 10 Atom 0.004651 0.004272 0.004412 11 Atom 0.005764 -0.000085 0.001988 12 Atom 0.005054 -0.002849 0.000950 13 Atom 0.005298 -0.003450 -0.000629 14 Atom 0.003036 0.000169 0.000554 15 Atom 0.000860 0.002227 0.001243 16 Atom 0.199731 -0.036146 -0.010190 17 Atom -0.178795 -0.054719 0.754432 18 Atom -0.000012 0.003523 0.002016 19 Atom 0.059229 -0.146027 -0.232404 20 Atom -0.016100 0.020499 0.006204 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0109 -1.460 -0.521 -0.487 0.6844 0.7275 -0.0481 1 C(13) Bbb -0.0093 -1.248 -0.445 -0.416 -0.5704 0.5754 0.5862 Bcc 0.0202 2.708 0.966 0.903 0.4541 -0.3738 0.8087 Baa -0.0039 -2.104 -0.751 -0.702 0.7675 0.0594 -0.6383 2 H(1) Bbb -0.0028 -1.485 -0.530 -0.495 0.1045 0.9708 0.2161 Bcc 0.0067 3.590 1.281 1.197 0.6325 -0.2326 0.7388 Baa -0.0046 -2.456 -0.876 -0.819 0.9508 0.3070 0.0417 3 H(1) Bbb -0.0028 -1.492 -0.533 -0.498 -0.3082 0.9231 0.2300 Bcc 0.0074 3.949 1.409 1.317 0.0321 -0.2315 0.9723 Baa -0.0034 -1.805 -0.644 -0.602 0.9665 -0.0023 -0.2568 4 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.1659 0.7687 0.6177 Bcc 0.0046 2.477 0.884 0.826 0.1960 -0.6396 0.7433 Baa -0.0454 -6.089 -2.173 -2.031 0.9294 0.3624 -0.0699 5 C(13) Bbb -0.0298 -3.999 -1.427 -1.334 0.0888 -0.0356 0.9954 Bcc 0.0752 10.088 3.599 3.365 -0.3582 0.9314 0.0653 Baa -0.0071 -3.809 -1.359 -1.270 0.7092 -0.1437 0.6902 6 H(1) Bbb -0.0033 -1.773 -0.633 -0.591 -0.4424 0.6715 0.5944 Bcc 0.0105 5.581 1.992 1.862 0.5489 0.7269 -0.4127 Baa -0.3070 -41.197 -14.700 -13.742 0.7622 -0.6467 -0.0301 7 C(13) Bbb -0.3020 -40.531 -14.462 -13.520 0.6468 0.7626 -0.0051 Bcc 0.6090 81.727 29.162 27.261 0.0263 -0.0156 0.9995 Baa -0.0972 -51.879 -18.512 -17.305 0.9179 0.3845 -0.0975 8 H(1) Bbb -0.0754 -40.244 -14.360 -13.424 0.3334 -0.6146 0.7150 Bcc 0.1727 92.124 32.872 30.729 -0.2150 0.6888 0.6923 Baa -0.0112 -1.509 -0.538 -0.503 -0.4453 0.8062 -0.3896 9 C(13) Bbb -0.0079 -1.065 -0.380 -0.355 0.7394 0.0857 -0.6678 Bcc 0.0192 2.574 0.919 0.859 0.5050 0.5854 0.6342 Baa -0.0057 -3.016 -1.076 -1.006 0.7117 -0.7025 0.0078 10 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 -0.4666 -0.4644 0.7528 Bcc 0.0090 4.814 1.718 1.606 0.5252 0.5393 0.6583 Baa -0.0069 -3.657 -1.305 -1.220 0.6582 -0.3069 0.6874 11 H(1) Bbb -0.0054 -2.860 -1.020 -0.954 -0.6760 0.1610 0.7191 Bcc 0.0122 6.517 2.325 2.174 0.3313 0.9380 0.1015 Baa -0.0081 -1.080 -0.385 -0.360 0.2701 -0.5575 0.7850 12 C(13) Bbb -0.0045 -0.601 -0.214 -0.200 -0.1470 0.7818 0.6059 Bcc 0.0125 1.681 0.600 0.561 0.9515 0.2790 -0.1293 Baa -0.0055 -2.937 -1.048 -0.980 0.5076 -0.5149 0.6908 13 H(1) Bbb -0.0031 -1.670 -0.596 -0.557 -0.1905 0.7148 0.6729 Bcc 0.0086 4.607 1.644 1.537 0.8403 0.4731 -0.2647 Baa -0.0026 -1.399 -0.499 -0.467 -0.3966 0.7052 -0.5877 14 H(1) Bbb -0.0018 -0.974 -0.347 -0.325 -0.3592 0.4699 0.8063 Bcc 0.0044 2.373 0.847 0.792 0.8448 0.5309 0.0670 Baa -0.0046 -2.465 -0.880 -0.822 -0.1216 -0.5603 0.8193 15 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.2134 0.8209 0.5297 Bcc 0.0070 3.751 1.338 1.251 0.9694 0.1104 0.2194 Baa -0.2123 15.363 5.482 5.124 0.5279 -0.2005 0.8253 16 O(17) Bbb -0.1506 10.900 3.889 3.636 0.7418 -0.3645 -0.5630 Bcc 0.3630 -26.263 -9.371 -8.760 0.4137 0.9094 -0.0437 Baa -0.9600 69.464 24.786 23.171 0.9590 -0.0159 0.2830 17 O(17) Bbb -0.9478 68.580 24.471 22.876 -0.2758 -0.2826 0.9187 Bcc 1.9078 -138.044 -49.257 -46.046 -0.0654 0.9591 0.2754 Baa -0.0067 -3.597 -1.284 -1.200 -0.1653 -0.6751 0.7190 18 H(1) Bbb -0.0028 -1.505 -0.537 -0.502 -0.1981 0.7369 0.6463 Bcc 0.0096 5.102 1.820 1.702 0.9662 0.0356 0.2555 Baa -0.3126 22.622 8.072 7.546 0.7063 -0.7040 -0.0746 19 O(17) Bbb -0.2815 20.367 7.267 6.794 0.6850 0.6529 0.3232 Bcc 0.5941 -42.989 -15.340 -14.340 -0.1788 -0.2794 0.9434 Baa -0.0308 2.231 0.796 0.744 0.5702 0.7268 -0.3830 20 O(17) Bbb 0.0017 -0.122 -0.044 -0.041 -0.4744 0.6719 0.5687 Bcc 0.0291 -2.108 -0.752 -0.703 0.6707 -0.1426 0.7279 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.4919925375,-1.2462476616,1.7489198304\H,1.497547676,-0 .8348908561,1.8176535938\H,-0.1220063847,-0.8063489194,2.5343806692\H, 0.5439930982,-2.3204124005,1.9196809613\C,-0.1364391015,-0.967101422,0 .4043125171\H,-1.1277566057,-1.4148291524,0.3321998149\C,-0.2862149595 ,0.5270860862,0.0055517649\H,-0.1649810329,0.1229401027,-1.2564500757\ C,0.7916595014,1.5145125039,0.378143469\H,0.8799857158,1.5363218244,1. 4690785379\H,0.4444684423,2.5044833759,0.0797098366\C,2.1526062532,1.2 335578237,-0.2523321468\H,2.0815654268,1.2156960584,-1.3390049917\H,2. 8573852066,2.0128224676,0.0338651466\H,2.5567981915,0.2732745651,0.060 0559063\O,0.6973732338,-1.4773665161,-0.6208113485\O,0.1564822842,-0.9 669120539,-1.7983428991\H,-2.7539234922,0.5939148946,-0.9944115834\O,- 1.4926241774,1.1283412241,0.2832768928\O,-2.5886318133,0.3040630553,-0 .0896998954\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8122692\S2=0.7 59475\S2-1=0.\S2A=0.750044\RMSD=7.154e-09\RMSF=1.451e-06\Dipole=-0.111 2648,0.6944977,0.5526481\Quadrupole=0.6656218,-0.4542083,-0.2114134,1. 6655864,4.6075406,-4.341788\PG=C01 [X(C5H11O4)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 6 days 3 hours 42 minutes 54.3 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:15:15 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-hp-ss-16ooh-avtz-14-ts104.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.4919925375,-1.2462476616,1.7489198304 H,0,1.497547676,-0.8348908561,1.8176535938 H,0,-0.1220063847,-0.8063489194,2.5343806692 H,0,0.5439930982,-2.3204124005,1.9196809613 C,0,-0.1364391015,-0.967101422,0.4043125171 H,0,-1.1277566057,-1.4148291524,0.3321998149 C,0,-0.2862149595,0.5270860862,0.0055517649 H,0,-0.1649810329,0.1229401027,-1.2564500757 C,0,0.7916595014,1.5145125039,0.378143469 H,0,0.8799857158,1.5363218244,1.4690785379 H,0,0.4444684423,2.5044833759,0.0797098366 C,0,2.1526062532,1.2335578237,-0.2523321468 H,0,2.0815654268,1.2156960584,-1.3390049917 H,0,2.8573852066,2.0128224676,0.0338651466 H,0,2.5567981915,0.2732745651,0.0600559063 O,0,0.6973732338,-1.4773665161,-0.6208113485 O,0,0.1564822842,-0.9669120539,-1.7983428991 H,0,-2.7539234922,0.5939148946,-0.9944115834 O,0,-1.4926241774,1.1283412241,0.2832768928 O,0,-2.5886318133,0.3040630553,-0.0896998954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5102 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5537 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4165 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3307 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5085 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3762 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2589 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0947 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.526 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0877 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3927 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9643 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4212 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8089 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5872 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.761 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1856 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4311 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9883 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.185 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.511 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.4391 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.8782 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.8442 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.5583 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.7062 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.816 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 116.9268 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.5892 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 113.8245 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.8901 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.9833 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.4711 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.4026 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.4995 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.2762 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0867 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.7523 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.9205 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.686 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 112.0428 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.4313 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.236 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.4082 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.5508 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.0112 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.6954 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.7757 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.874 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.3538 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.3498 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.533 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.2392 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.9428 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.1834 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 179.9556 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.3408 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.2964 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 37.2295 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -94.58 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -84.7181 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 162.215 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 30.4055 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 30.8147 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -82.2522 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 145.9383 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -169.8601 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 67.8105 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -45.5569 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -10.2885 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 110.5647 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -128.3514 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -60.7651 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -175.2443 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 62.6121 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -159.7139 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 85.8069 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -36.3367 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 75.2462 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -39.233 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -161.3766 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -45.2252 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 53.6238 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 177.2952 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -15.7319 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 57.8866 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.6395 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.9163 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.6084 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.8555 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.5887 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -62.9682 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 56.7848 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.2289 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.502 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -91.0586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491993 -1.246248 1.748920 2 1 0 1.497548 -0.834891 1.817654 3 1 0 -0.122006 -0.806349 2.534381 4 1 0 0.543993 -2.320412 1.919681 5 6 0 -0.136439 -0.967101 0.404313 6 1 0 -1.127757 -1.414829 0.332200 7 6 0 -0.286215 0.527086 0.005552 8 1 0 -0.164981 0.122940 -1.256450 9 6 0 0.791660 1.514513 0.378143 10 1 0 0.879986 1.536322 1.469079 11 1 0 0.444468 2.504483 0.079710 12 6 0 2.152606 1.233558 -0.252332 13 1 0 2.081565 1.215696 -1.339005 14 1 0 2.857385 2.012822 0.033865 15 1 0 2.556798 0.273275 0.060056 16 8 0 0.697373 -1.477367 -0.620811 17 8 0 0.156482 -0.966912 -1.798343 18 1 0 -2.753923 0.593915 -0.994412 19 8 0 -1.492624 1.128341 0.283277 20 8 0 -2.588632 0.304063 -0.089700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088614 0.000000 3 H 1.089704 1.771290 0.000000 4 H 1.088895 1.768177 1.764596 0.000000 5 C 1.510238 2.164469 2.136174 2.142611 0.000000 6 H 2.158495 3.071665 2.496274 2.476878 1.090124 7 C 2.605696 2.884528 2.863562 3.530069 1.553718 8 H 3.367275 3.623749 3.903309 4.069450 1.986740 9 C 3.096873 2.844321 3.297050 4.140571 2.649615 10 H 2.823392 2.474982 2.761696 3.897478 2.904131 11 H 4.105667 3.909072 4.160278 5.164786 3.534787 12 C 3.593339 2.998737 4.135317 4.464973 3.242501 13 H 4.257134 3.809262 4.893619 5.048487 3.566974 14 H 4.376989 3.624987 4.803861 5.261655 4.240302 15 H 3.069956 2.332208 3.803139 3.773169 2.985058 16 O 2.389817 2.645594 3.328195 2.681110 1.416507 17 O 3.574027 3.858927 4.344632 3.975655 2.222047 18 H 4.631202 5.293789 4.619535 5.278399 3.353271 19 O 3.424250 3.892264 3.269417 4.326607 2.498953 20 O 3.908226 4.651030 3.768694 4.553990 2.805915 6 7 8 9 10 6 H 0.000000 7 C 2.141478 0.000000 8 H 2.411531 1.330669 0.000000 9 C 3.502472 1.508525 2.350219 0.000000 10 H 3.746040 2.126145 3.243164 1.094722 0.000000 11 H 4.230444 2.109383 2.797946 1.090709 1.748530 12 C 4.256338 2.552147 2.759155 1.525979 2.162055 13 H 4.473515 2.808630 2.499580 2.168351 3.071144 14 H 5.264898 3.477130 3.790945 2.152687 2.489377 15 H 4.061982 2.854841 3.027189 2.181185 2.528306 16 O 2.059913 2.318967 1.925791 3.155652 3.671962 17 O 2.527669 2.383705 1.258874 3.361251 4.179196 18 H 2.905059 2.663452 2.644448 3.911849 4.490235 19 O 2.569677 1.376249 2.268089 2.318637 2.683627 20 O 2.294939 2.315153 2.695959 3.620833 3.997444 11 12 13 14 15 11 H 0.000000 12 C 2.154817 0.000000 13 H 2.520677 1.089139 0.000000 14 H 2.462925 1.088979 1.766941 0.000000 15 H 3.072559 1.087705 1.752534 1.765521 0.000000 16 O 4.050904 3.098805 3.111973 4.156401 2.643064 17 O 3.957348 3.349138 2.946305 4.419353 3.279211 18 H 3.877334 5.003385 4.887465 5.878557 5.423880 19 O 2.384855 3.685872 3.926100 4.446020 4.144730 20 O 3.751033 4.834227 4.919612 5.709136 5.147701 16 17 18 19 20 16 O 0.000000 17 O 1.392734 0.000000 18 H 4.042429 3.398963 0.000000 19 O 3.521814 3.382718 1.873226 0.000000 20 O 3.775368 3.474261 0.964281 1.421189 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555424 -1.161750 1.795298 2 1 0 1.552907 -0.727044 1.829057 3 1 0 -0.057405 -0.695236 2.566180 4 1 0 0.632250 -2.224607 2.019187 5 6 0 -0.096226 -0.963911 0.447325 6 1 0 -1.078754 -1.434815 0.411823 7 6 0 -0.282614 0.504804 -0.024027 8 1 0 -0.169365 0.039821 -1.265657 9 6 0 0.779000 1.531581 0.283145 10 1 0 0.881066 1.610403 1.370245 11 1 0 0.407182 2.497892 -0.059844 12 6 0 2.137223 1.246837 -0.351491 13 1 0 2.052409 1.172525 -1.434777 14 1 0 2.829112 2.053788 -0.114857 15 1 0 2.565582 0.312038 0.003135 16 8 0 0.734705 -1.508346 -0.562445 17 8 0 0.167878 -1.069300 -1.756452 18 1 0 -2.764012 0.470633 -0.991225 19 8 0 -1.497690 1.094655 0.240034 20 8 0 -2.580871 0.230395 -0.075482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7242472 1.3681518 1.1869866 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.0125148485 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 517.9994897835 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts104.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 = 0.7595 S= 0.5047 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) = -497.812269163 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.86581417D+02 **** Warning!!: The largest beta MO coefficient is 0.87000711D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.23D+01 2.51D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D+01 3.97D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.63D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-02 1.73D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-04 1.76D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.46D-06 1.63D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.98D-08 2.01D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.73D-10 2.15D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 6.28D-12 1.76D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.78D-14 2.68D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.96D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 87.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35818 -19.33579 -19.31795 -19.30345 -10.37367 Alpha occ. eigenvalues -- -10.35639 -10.30612 -10.29246 -10.28227 -1.27729 Alpha occ. eigenvalues -- -1.24667 -1.06024 -0.98503 -0.90265 -0.85572 Alpha occ. eigenvalues -- -0.79626 -0.74598 -0.68444 -0.64917 -0.63766 Alpha occ. eigenvalues -- -0.59641 -0.57931 -0.56390 -0.55247 -0.52822 Alpha occ. eigenvalues -- -0.50916 -0.49240 -0.48138 -0.47613 -0.46887 Alpha occ. eigenvalues -- -0.46205 -0.43909 -0.42420 -0.42005 -0.40583 Alpha occ. eigenvalues -- -0.33784 -0.30738 Alpha virt. eigenvalues -- 0.02772 0.03253 0.03614 0.04351 0.05243 Alpha virt. eigenvalues -- 0.05349 0.05949 0.06466 0.07019 0.07790 Alpha virt. eigenvalues -- 0.08155 0.08587 0.09532 0.10674 0.11128 Alpha virt. eigenvalues -- 0.11517 0.11860 0.12239 0.12488 0.13093 Alpha virt. eigenvalues -- 0.13418 0.13808 0.14088 0.14410 0.15046 Alpha virt. eigenvalues -- 0.15825 0.16116 0.16843 0.17238 0.17779 Alpha virt. eigenvalues -- 0.18460 0.19120 0.19445 0.20329 0.20449 Alpha virt. eigenvalues -- 0.20937 0.21207 0.21963 0.22711 0.23773 Alpha virt. eigenvalues -- 0.24023 0.24480 0.24747 0.25175 0.25236 Alpha virt. eigenvalues -- 0.26227 0.27006 0.27241 0.27538 0.28049 Alpha virt. eigenvalues -- 0.28497 0.29007 0.29505 0.30024 0.30247 Alpha virt. eigenvalues -- 0.31403 0.31953 0.32489 0.32567 0.33199 Alpha virt. eigenvalues -- 0.33668 0.34022 0.34998 0.35281 0.35810 Alpha virt. eigenvalues -- 0.35888 0.36986 0.37034 0.37290 0.37855 Alpha virt. eigenvalues -- 0.38314 0.38733 0.39542 0.40060 0.40249 Alpha virt. eigenvalues -- 0.40865 0.41008 0.41586 0.42462 0.42790 Alpha virt. eigenvalues -- 0.43003 0.43416 0.44222 0.44956 0.45369 Alpha virt. eigenvalues -- 0.46293 0.46385 0.46696 0.47459 0.48220 Alpha virt. eigenvalues -- 0.48282 0.49087 0.49270 0.50279 0.50925 Alpha virt. eigenvalues -- 0.51098 0.51485 0.51583 0.52824 0.53329 Alpha virt. eigenvalues -- 0.53640 0.54301 0.55304 0.55661 0.56699 Alpha virt. eigenvalues -- 0.56893 0.57485 0.57599 0.58336 0.59076 Alpha virt. eigenvalues -- 0.59348 0.60124 0.60511 0.60893 0.61925 Alpha virt. eigenvalues -- 0.62779 0.63342 0.63901 0.64725 0.65504 Alpha virt. eigenvalues -- 0.65739 0.66470 0.67870 0.68796 0.68991 Alpha virt. eigenvalues -- 0.69327 0.70108 0.71956 0.72521 0.73398 Alpha virt. eigenvalues -- 0.74305 0.75514 0.75733 0.76337 0.76951 Alpha virt. eigenvalues -- 0.77778 0.79129 0.79272 0.79597 0.80601 Alpha virt. eigenvalues -- 0.81720 0.82030 0.82339 0.82893 0.84014 Alpha virt. eigenvalues -- 0.85061 0.85341 0.85606 0.86018 0.86296 Alpha virt. eigenvalues -- 0.86720 0.87378 0.88266 0.88664 0.89722 Alpha virt. eigenvalues -- 0.90207 0.90987 0.91466 0.92205 0.92265 Alpha virt. eigenvalues -- 0.93528 0.93740 0.94554 0.95696 0.96193 Alpha virt. eigenvalues -- 0.96948 0.97347 0.97792 0.98929 0.99437 Alpha virt. eigenvalues -- 1.00307 1.00829 1.01184 1.02026 1.02508 Alpha virt. eigenvalues -- 1.02920 1.03401 1.04045 1.05010 1.05612 Alpha virt. eigenvalues -- 1.06173 1.07369 1.07501 1.08184 1.09153 Alpha virt. eigenvalues -- 1.09763 1.10886 1.11867 1.12065 1.12464 Alpha virt. eigenvalues -- 1.13282 1.14504 1.15159 1.15997 1.16380 Alpha virt. eigenvalues -- 1.16600 1.17208 1.18613 1.18822 1.19680 Alpha virt. eigenvalues -- 1.20578 1.20832 1.21254 1.22471 1.23488 Alpha virt. eigenvalues -- 1.23876 1.24376 1.24969 1.25634 1.26781 Alpha virt. eigenvalues -- 1.28105 1.28288 1.29002 1.29833 1.30854 Alpha virt. eigenvalues -- 1.32060 1.33465 1.33938 1.34557 1.35080 Alpha virt. eigenvalues -- 1.35527 1.36794 1.37850 1.38959 1.39081 Alpha virt. eigenvalues -- 1.40614 1.41543 1.41764 1.42804 1.44068 Alpha virt. eigenvalues -- 1.45207 1.45445 1.46500 1.47328 1.48055 Alpha virt. eigenvalues -- 1.49300 1.50154 1.50431 1.51218 1.52358 Alpha virt. eigenvalues -- 1.52994 1.53504 1.54001 1.55182 1.55353 Alpha virt. eigenvalues -- 1.56353 1.57034 1.57732 1.57988 1.58369 Alpha virt. eigenvalues -- 1.59240 1.59886 1.60866 1.61456 1.61917 Alpha virt. eigenvalues -- 1.62563 1.63167 1.64214 1.65126 1.65856 Alpha virt. eigenvalues -- 1.66155 1.67683 1.68117 1.68688 1.69311 Alpha virt. eigenvalues -- 1.69424 1.69962 1.71614 1.71884 1.72829 Alpha virt. eigenvalues -- 1.74898 1.75198 1.75736 1.76787 1.77315 Alpha virt. eigenvalues -- 1.78291 1.79032 1.80951 1.81717 1.82251 Alpha virt. eigenvalues -- 1.83240 1.84296 1.85451 1.86148 1.86475 Alpha virt. eigenvalues -- 1.87206 1.88343 1.89867 1.90515 1.91524 Alpha virt. eigenvalues -- 1.92379 1.93225 1.94494 1.94797 1.96708 Alpha virt. eigenvalues -- 1.97897 1.98469 1.99358 2.00128 2.01653 Alpha virt. eigenvalues -- 2.02429 2.03587 2.05163 2.05584 2.06607 Alpha virt. eigenvalues -- 2.07753 2.09176 2.10588 2.11747 2.12892 Alpha virt. eigenvalues -- 2.14010 2.15167 2.16215 2.17105 2.17523 Alpha virt. eigenvalues -- 2.18506 2.19692 2.20946 2.22275 2.23374 Alpha virt. eigenvalues -- 2.24222 2.24950 2.25806 2.26650 2.28670 Alpha virt. eigenvalues -- 2.29621 2.30511 2.31164 2.31422 2.32704 Alpha virt. eigenvalues -- 2.34407 2.34767 2.36553 2.37977 2.39147 Alpha virt. eigenvalues -- 2.39307 2.40854 2.42253 2.44725 2.45330 Alpha virt. eigenvalues -- 2.46992 2.49486 2.50005 2.50188 2.52140 Alpha virt. eigenvalues -- 2.53742 2.54416 2.57137 2.59116 2.60054 Alpha virt. eigenvalues -- 2.61040 2.63389 2.66001 2.67499 2.68001 Alpha virt. eigenvalues -- 2.69680 2.71416 2.73628 2.74400 2.76954 Alpha virt. eigenvalues -- 2.78260 2.79638 2.81783 2.83076 2.84534 Alpha virt. eigenvalues -- 2.85503 2.88083 2.90603 2.91858 2.93839 Alpha virt. eigenvalues -- 2.96333 2.96891 2.98175 3.01225 3.01751 Alpha virt. eigenvalues -- 3.04891 3.08528 3.11596 3.13362 3.14840 Alpha virt. eigenvalues -- 3.16299 3.17406 3.20643 3.21055 3.21853 Alpha virt. eigenvalues -- 3.23760 3.25720 3.27043 3.28536 3.30693 Alpha virt. eigenvalues -- 3.31747 3.32023 3.33373 3.34422 3.36809 Alpha virt. eigenvalues -- 3.38352 3.39711 3.41621 3.42815 3.44240 Alpha virt. eigenvalues -- 3.45475 3.45916 3.46971 3.47809 3.49868 Alpha virt. eigenvalues -- 3.51450 3.52435 3.52723 3.53368 3.55945 Alpha virt. eigenvalues -- 3.57723 3.58262 3.58554 3.61061 3.62263 Alpha virt. eigenvalues -- 3.63408 3.65842 3.67110 3.67628 3.69134 Alpha virt. eigenvalues -- 3.69505 3.70371 3.71425 3.72622 3.73679 Alpha virt. eigenvalues -- 3.76427 3.77071 3.78751 3.80366 3.80721 Alpha virt. eigenvalues -- 3.82444 3.83403 3.85143 3.86457 3.87747 Alpha virt. eigenvalues -- 3.89737 3.89827 3.90527 3.92333 3.93089 Alpha virt. eigenvalues -- 3.94571 3.96572 3.97692 4.00158 4.01149 Alpha virt. eigenvalues -- 4.02687 4.04141 4.05064 4.05880 4.07597 Alpha virt. eigenvalues -- 4.08888 4.10860 4.11164 4.12856 4.14185 Alpha virt. eigenvalues -- 4.14788 4.16227 4.17894 4.18359 4.20876 Alpha virt. eigenvalues -- 4.22047 4.23862 4.25672 4.26772 4.28195 Alpha virt. eigenvalues -- 4.28713 4.30535 4.32566 4.33125 4.35239 Alpha virt. eigenvalues -- 4.35792 4.36009 4.40396 4.41427 4.41720 Alpha virt. eigenvalues -- 4.45276 4.46152 4.47315 4.49479 4.49803 Alpha virt. eigenvalues -- 4.51431 4.52283 4.55250 4.56918 4.59031 Alpha virt. eigenvalues -- 4.59178 4.60829 4.62346 4.63409 4.65170 Alpha virt. eigenvalues -- 4.65334 4.66998 4.69176 4.69763 4.70649 Alpha virt. eigenvalues -- 4.72918 4.74125 4.76597 4.78348 4.79530 Alpha virt. eigenvalues -- 4.82387 4.82732 4.86023 4.87398 4.88754 Alpha virt. eigenvalues -- 4.91130 4.92206 4.94400 4.95858 4.96616 Alpha virt. eigenvalues -- 4.97171 4.98766 5.01270 5.02002 5.04448 Alpha virt. eigenvalues -- 5.05713 5.06113 5.06719 5.09114 5.11396 Alpha virt. eigenvalues -- 5.13424 5.15094 5.15985 5.19338 5.19444 Alpha virt. eigenvalues -- 5.20813 5.22591 5.25487 5.26472 5.27616 Alpha virt. eigenvalues -- 5.29105 5.31265 5.32695 5.35206 5.37521 Alpha virt. eigenvalues -- 5.39844 5.41900 5.43192 5.44734 5.46337 Alpha virt. eigenvalues -- 5.50218 5.50703 5.54719 5.55163 5.59584 Alpha virt. eigenvalues -- 5.62133 5.64845 5.67477 5.71504 5.71908 Alpha virt. eigenvalues -- 5.78191 5.80046 5.86442 5.89233 5.92680 Alpha virt. eigenvalues -- 5.93856 5.96237 5.97306 6.00029 6.03135 Alpha virt. eigenvalues -- 6.04588 6.06919 6.08314 6.12539 6.15456 Alpha virt. eigenvalues -- 6.19261 6.26436 6.29375 6.32050 6.34077 Alpha virt. eigenvalues -- 6.40312 6.42365 6.46466 6.50051 6.50952 Alpha virt. eigenvalues -- 6.54193 6.55250 6.57611 6.58943 6.61587 Alpha virt. eigenvalues -- 6.61979 6.66035 6.69475 6.70476 6.71705 Alpha virt. eigenvalues -- 6.73928 6.74840 6.78319 6.79627 6.80876 Alpha virt. eigenvalues -- 6.89500 6.92172 6.92365 6.94391 6.97981 Alpha virt. eigenvalues -- 6.99417 7.02233 7.02554 7.05893 7.07571 Alpha virt. eigenvalues -- 7.08753 7.09820 7.14054 7.16529 7.21510 Alpha virt. eigenvalues -- 7.25879 7.30758 7.33182 7.37992 7.43792 Alpha virt. eigenvalues -- 7.47463 7.54697 7.65405 7.71349 7.72907 Alpha virt. eigenvalues -- 7.79043 7.92908 8.01587 8.23691 8.39062 Alpha virt. eigenvalues -- 8.44217 14.21943 15.15537 15.35501 15.64289 Alpha virt. eigenvalues -- 17.09987 17.68838 18.17533 18.78704 19.06950 Beta occ. eigenvalues -- -19.35504 -19.33577 -19.31635 -19.29241 -10.36739 Beta occ. eigenvalues -- -10.35611 -10.30632 -10.29233 -10.28216 -1.27235 Beta occ. eigenvalues -- -1.23440 -1.05525 -0.96667 -0.89671 -0.85048 Beta occ. eigenvalues -- -0.78777 -0.74291 -0.67950 -0.63695 -0.62773 Beta occ. eigenvalues -- -0.58493 -0.57349 -0.55968 -0.54476 -0.52301 Beta occ. eigenvalues -- -0.49594 -0.48913 -0.47436 -0.46779 -0.46545 Beta occ. eigenvalues -- -0.45701 -0.43163 -0.41604 -0.40121 -0.39224 Beta occ. eigenvalues -- -0.32035 Beta virt. eigenvalues -- -0.05117 0.02893 0.03367 0.03666 0.04461 Beta virt. eigenvalues -- 0.05318 0.05413 0.06007 0.06614 0.07065 Beta virt. eigenvalues -- 0.07902 0.08275 0.08811 0.09652 0.10778 Beta virt. eigenvalues -- 0.11281 0.11587 0.11925 0.12309 0.12610 Beta virt. eigenvalues -- 0.13168 0.13482 0.14118 0.14249 0.14522 Beta virt. eigenvalues -- 0.15128 0.16020 0.16191 0.16939 0.17328 Beta virt. eigenvalues -- 0.17844 0.18611 0.19321 0.19591 0.20540 Beta virt. eigenvalues -- 0.20713 0.21070 0.21398 0.22133 0.22947 Beta virt. eigenvalues -- 0.24024 0.24153 0.24585 0.24994 0.25357 Beta virt. eigenvalues -- 0.25491 0.26471 0.27204 0.27453 0.28028 Beta virt. eigenvalues -- 0.28183 0.28656 0.29108 0.29660 0.30127 Beta virt. eigenvalues -- 0.30430 0.31656 0.32177 0.32601 0.32830 Beta virt. eigenvalues -- 0.33398 0.33878 0.34188 0.35155 0.35404 Beta virt. eigenvalues -- 0.35969 0.36098 0.37088 0.37100 0.37375 Beta virt. eigenvalues -- 0.37922 0.38402 0.38817 0.39664 0.40226 Beta virt. eigenvalues -- 0.40332 0.41072 0.41326 0.41727 0.42593 Beta virt. eigenvalues -- 0.42887 0.43190 0.43540 0.44487 0.45026 Beta virt. eigenvalues -- 0.45476 0.46392 0.46591 0.46770 0.47529 Beta virt. eigenvalues -- 0.48311 0.48343 0.49231 0.49375 0.50482 Beta virt. eigenvalues -- 0.50975 0.51177 0.51537 0.51808 0.52912 Beta virt. eigenvalues -- 0.53551 0.53787 0.54501 0.55445 0.55753 Beta virt. eigenvalues -- 0.56852 0.56977 0.57618 0.57778 0.58400 Beta virt. eigenvalues -- 0.59158 0.59447 0.60211 0.60584 0.61021 Beta virt. eigenvalues -- 0.62008 0.62883 0.63436 0.64007 0.64810 Beta virt. eigenvalues -- 0.65578 0.65881 0.66544 0.68025 0.68867 Beta virt. eigenvalues -- 0.69091 0.69442 0.70230 0.72003 0.72594 Beta virt. eigenvalues -- 0.73451 0.74396 0.75579 0.75848 0.76388 Beta virt. eigenvalues -- 0.77065 0.77956 0.79190 0.79376 0.79688 Beta virt. eigenvalues -- 0.80676 0.81819 0.82082 0.82430 0.82967 Beta virt. eigenvalues -- 0.84125 0.85159 0.85442 0.85682 0.86186 Beta virt. eigenvalues -- 0.86442 0.86799 0.87440 0.88327 0.88738 Beta virt. eigenvalues -- 0.89854 0.90283 0.91287 0.91598 0.92280 Beta virt. eigenvalues -- 0.92340 0.93632 0.93849 0.94586 0.95835 Beta virt. eigenvalues -- 0.96302 0.97061 0.97430 0.97878 0.99025 Beta virt. eigenvalues -- 0.99539 1.00413 1.00968 1.01258 1.02114 Beta virt. eigenvalues -- 1.02684 1.03011 1.03539 1.04085 1.05134 Beta virt. eigenvalues -- 1.05696 1.06249 1.07447 1.07672 1.08272 Beta virt. eigenvalues -- 1.09229 1.09848 1.10995 1.11953 1.12147 Beta virt. eigenvalues -- 1.12562 1.13396 1.14613 1.15234 1.16102 Beta virt. eigenvalues -- 1.16498 1.16675 1.17293 1.18694 1.18852 Beta virt. eigenvalues -- 1.19724 1.20638 1.21021 1.21366 1.22516 Beta virt. eigenvalues -- 1.23526 1.23967 1.24445 1.25074 1.25670 Beta virt. eigenvalues -- 1.26862 1.28141 1.28378 1.29037 1.29858 Beta virt. eigenvalues -- 1.30906 1.32139 1.33526 1.34067 1.34637 Beta virt. eigenvalues -- 1.35107 1.35691 1.36941 1.37928 1.39054 Beta virt. eigenvalues -- 1.39262 1.40747 1.41616 1.41835 1.42913 Beta virt. eigenvalues -- 1.44149 1.45314 1.45543 1.46601 1.47466 Beta virt. eigenvalues -- 1.48140 1.49581 1.50244 1.50543 1.51384 Beta virt. eigenvalues -- 1.52444 1.53111 1.53711 1.54152 1.55271 Beta virt. eigenvalues -- 1.55430 1.56455 1.57135 1.57810 1.58089 Beta virt. eigenvalues -- 1.58473 1.59399 1.60036 1.60962 1.61590 Beta virt. eigenvalues -- 1.62038 1.62666 1.63279 1.64303 1.65279 Beta virt. eigenvalues -- 1.66054 1.66310 1.67783 1.68218 1.68866 Beta virt. eigenvalues -- 1.69451 1.69637 1.70187 1.71771 1.72040 Beta virt. eigenvalues -- 1.72919 1.75165 1.75293 1.75862 1.77150 Beta virt. eigenvalues -- 1.77507 1.78382 1.79137 1.81113 1.81803 Beta virt. eigenvalues -- 1.82368 1.83414 1.84496 1.85674 1.86302 Beta virt. eigenvalues -- 1.86615 1.87360 1.88664 1.89975 1.90696 Beta virt. eigenvalues -- 1.91622 1.92466 1.93495 1.94748 1.94881 Beta virt. eigenvalues -- 1.96929 1.98026 1.98639 1.99532 2.00325 Beta virt. eigenvalues -- 2.01903 2.02641 2.03811 2.05412 2.05753 Beta virt. eigenvalues -- 2.06738 2.07951 2.09293 2.10668 2.11840 Beta virt. eigenvalues -- 2.13064 2.14173 2.15285 2.16410 2.17227 Beta virt. eigenvalues -- 2.17665 2.18695 2.19870 2.21071 2.22416 Beta virt. eigenvalues -- 2.23544 2.24430 2.25161 2.26005 2.26789 Beta virt. eigenvalues -- 2.28954 2.29835 2.30760 2.31360 2.31735 Beta virt. eigenvalues -- 2.32885 2.34718 2.34966 2.36800 2.38305 Beta virt. eigenvalues -- 2.39382 2.39681 2.41122 2.42545 2.44964 Beta virt. eigenvalues -- 2.45644 2.47356 2.49648 2.50281 2.50403 Beta virt. eigenvalues -- 2.52328 2.53915 2.54700 2.57331 2.59582 Beta virt. eigenvalues -- 2.60332 2.61275 2.63692 2.66272 2.67820 Beta virt. eigenvalues -- 2.68263 2.69900 2.71641 2.73840 2.74640 Beta virt. eigenvalues -- 2.77289 2.78475 2.79931 2.81926 2.83285 Beta virt. eigenvalues -- 2.84789 2.85801 2.88511 2.91003 2.92052 Beta virt. eigenvalues -- 2.94305 2.96634 2.97133 2.98859 3.01486 Beta virt. eigenvalues -- 3.02358 3.05241 3.08824 3.11833 3.13618 Beta virt. eigenvalues -- 3.15058 3.16628 3.17636 3.20882 3.21275 Beta virt. eigenvalues -- 3.22191 3.23890 3.26017 3.27431 3.28792 Beta virt. eigenvalues -- 3.30946 3.32030 3.32214 3.33732 3.34817 Beta virt. eigenvalues -- 3.37335 3.38742 3.39896 3.41747 3.43009 Beta virt. eigenvalues -- 3.44459 3.45620 3.46096 3.47362 3.48130 Beta virt. eigenvalues -- 3.50281 3.51630 3.52796 3.53128 3.53561 Beta virt. eigenvalues -- 3.56324 3.57887 3.58548 3.58884 3.61265 Beta virt. eigenvalues -- 3.62499 3.63557 3.66205 3.67414 3.67868 Beta virt. eigenvalues -- 3.69268 3.69706 3.70590 3.71583 3.72859 Beta virt. eigenvalues -- 3.73909 3.76740 3.77258 3.78881 3.80557 Beta virt. eigenvalues -- 3.81046 3.82710 3.83601 3.85445 3.86666 Beta virt. eigenvalues -- 3.88261 3.90061 3.90351 3.90717 3.92826 Beta virt. eigenvalues -- 3.93340 3.94841 3.96743 3.97950 4.00459 Beta virt. eigenvalues -- 4.01384 4.02891 4.04454 4.05570 4.06170 Beta virt. eigenvalues -- 4.07697 4.09094 4.11112 4.11430 4.13132 Beta virt. eigenvalues -- 4.14553 4.15325 4.16488 4.18106 4.18558 Beta virt. eigenvalues -- 4.21228 4.22460 4.24059 4.26120 4.27161 Beta virt. eigenvalues -- 4.28506 4.28965 4.30914 4.32785 4.33285 Beta virt. eigenvalues -- 4.35413 4.35955 4.36620 4.40888 4.41833 Beta virt. eigenvalues -- 4.41994 4.45423 4.46386 4.47516 4.49702 Beta virt. eigenvalues -- 4.50148 4.51563 4.52419 4.55427 4.57210 Beta virt. eigenvalues -- 4.59244 4.59548 4.61094 4.62520 4.63643 Beta virt. eigenvalues -- 4.65401 4.65537 4.67225 4.69355 4.69877 Beta virt. eigenvalues -- 4.70806 4.73143 4.74396 4.76849 4.78532 Beta virt. eigenvalues -- 4.79814 4.82829 4.82970 4.86222 4.87512 Beta virt. eigenvalues -- 4.88901 4.91357 4.92448 4.94642 4.95952 Beta virt. eigenvalues -- 4.96656 4.97436 4.98921 5.01414 5.02115 Beta virt. eigenvalues -- 5.04638 5.05799 5.06288 5.06928 5.09202 Beta virt. eigenvalues -- 5.11522 5.13705 5.15257 5.16098 5.19502 Beta virt. eigenvalues -- 5.19587 5.20961 5.22915 5.25637 5.26609 Beta virt. eigenvalues -- 5.27775 5.29284 5.31416 5.32932 5.35362 Beta virt. eigenvalues -- 5.37656 5.40152 5.41997 5.43462 5.44968 Beta virt. eigenvalues -- 5.46460 5.50339 5.50864 5.54878 5.55272 Beta virt. eigenvalues -- 5.59889 5.62245 5.65041 5.67779 5.71970 Beta virt. eigenvalues -- 5.72300 5.78316 5.80211 5.86668 5.89921 Beta virt. eigenvalues -- 5.92790 5.94378 5.96314 5.97561 6.00204 Beta virt. eigenvalues -- 6.03303 6.04783 6.07183 6.08460 6.13142 Beta virt. eigenvalues -- 6.15604 6.19922 6.26800 6.29983 6.32557 Beta virt. eigenvalues -- 6.34589 6.40540 6.42948 6.46841 6.50186 Beta virt. eigenvalues -- 6.51175 6.54484 6.55453 6.58147 6.59408 Beta virt. eigenvalues -- 6.62064 6.62784 6.67575 6.69898 6.71018 Beta virt. eigenvalues -- 6.72222 6.74549 6.75690 6.78616 6.80237 Beta virt. eigenvalues -- 6.82090 6.89754 6.92553 6.93032 6.94722 Beta virt. eigenvalues -- 6.98759 7.00139 7.02714 7.03361 7.07391 Beta virt. eigenvalues -- 7.08839 7.10155 7.10512 7.14904 7.17443 Beta virt. eigenvalues -- 7.23377 7.26631 7.31190 7.34437 7.38963 Beta virt. eigenvalues -- 7.44608 7.48508 7.56084 7.66126 7.72482 Beta virt. eigenvalues -- 7.73664 7.79514 7.93936 8.03305 8.23820 Beta virt. eigenvalues -- 8.39302 8.44719 14.23365 15.15844 15.35694 Beta virt. eigenvalues -- 15.64560 17.10165 17.68924 18.17821 18.78959 Beta virt. eigenvalues -- 19.07217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.174457 0.313750 0.348509 0.492775 -0.286181 -0.083297 2 H 0.313750 0.528893 -0.001810 -0.081353 -0.019574 0.032582 3 H 0.348509 -0.001810 0.361263 -0.016285 0.034332 -0.002482 4 H 0.492775 -0.081353 -0.016285 0.542654 -0.043679 -0.064864 5 C -0.286181 -0.019574 0.034332 -0.043679 5.786849 0.271100 6 H -0.083297 0.032582 -0.002482 -0.064864 0.271100 0.739769 7 C -0.012923 -0.110079 0.000067 0.025115 -0.172899 -0.213247 8 H -0.008692 -0.005203 -0.004292 0.003984 0.026710 -0.066814 9 C -0.084629 -0.013997 0.003515 0.004450 0.004559 0.001929 10 H -0.023064 -0.039391 -0.015917 0.010983 0.008794 -0.010916 11 H 0.009628 0.006448 0.001370 0.000036 -0.009703 0.000387 12 C 0.005137 0.004459 0.001652 -0.003077 -0.044184 0.011360 13 H -0.001142 -0.000066 -0.000189 0.000267 0.013602 0.001032 14 H 0.006081 -0.002481 0.000137 -0.000079 -0.016013 0.000115 15 H 0.012381 0.023259 0.000029 -0.003530 -0.025221 0.005743 16 O 0.079867 0.020287 -0.001542 0.002052 -0.109654 -0.113787 17 O -0.008133 0.000691 -0.000731 -0.000944 0.069744 -0.004758 18 H -0.002633 -0.000130 0.000127 -0.000022 0.013069 -0.003444 19 O 0.040955 0.014328 0.011729 -0.005766 0.028621 0.052316 20 O -0.007335 -0.002257 0.002545 0.003790 0.008396 -0.044252 7 8 9 10 11 12 1 C -0.012923 -0.008692 -0.084629 -0.023064 0.009628 0.005137 2 H -0.110079 -0.005203 -0.013997 -0.039391 0.006448 0.004459 3 H 0.000067 -0.004292 0.003515 -0.015917 0.001370 0.001652 4 H 0.025115 0.003984 0.004450 0.010983 0.000036 -0.003077 5 C -0.172899 0.026710 0.004559 0.008794 -0.009703 -0.044184 6 H -0.213247 -0.066814 0.001929 -0.010916 0.000387 0.011360 7 C 6.962690 0.003055 -0.237760 -0.042591 -0.082839 0.028518 8 H 0.003055 0.554138 0.007899 0.007717 -0.007380 -0.000721 9 C -0.237760 0.007899 5.881578 0.471941 0.403419 -0.016426 10 H -0.042591 0.007717 0.471941 0.559374 -0.057197 -0.014370 11 H -0.082839 -0.007380 0.403419 -0.057197 0.610887 -0.115129 12 C 0.028518 -0.000721 -0.016426 -0.014370 -0.115129 5.835879 13 H -0.002971 -0.015841 0.026422 0.006444 -0.010479 0.399103 14 H -0.001857 0.000839 -0.075168 -0.009293 -0.018226 0.481757 15 H -0.039903 -0.014719 0.030144 -0.014846 0.013138 0.290755 16 O 0.068475 0.014509 -0.018220 -0.002279 0.002290 -0.000815 17 O -0.232175 0.009886 -0.004335 -0.001807 0.003123 0.002558 18 H 0.009971 0.012146 -0.005477 -0.000331 -0.000400 -0.001183 19 O -0.457306 0.001273 0.017627 0.003031 0.010140 0.008858 20 O -0.133317 0.022852 0.003013 -0.006995 -0.007126 0.000667 13 14 15 16 17 18 1 C -0.001142 0.006081 0.012381 0.079867 -0.008133 -0.002633 2 H -0.000066 -0.002481 0.023259 0.020287 0.000691 -0.000130 3 H -0.000189 0.000137 0.000029 -0.001542 -0.000731 0.000127 4 H 0.000267 -0.000079 -0.003530 0.002052 -0.000944 -0.000022 5 C 0.013602 -0.016013 -0.025221 -0.109654 0.069744 0.013069 6 H 0.001032 0.000115 0.005743 -0.113787 -0.004758 -0.003444 7 C -0.002971 -0.001857 -0.039903 0.068475 -0.232175 0.009971 8 H -0.015841 0.000839 -0.014719 0.014509 0.009886 0.012146 9 C 0.026422 -0.075168 0.030144 -0.018220 -0.004335 -0.005477 10 H 0.006444 -0.009293 -0.014846 -0.002279 -0.001807 -0.000331 11 H -0.010479 -0.018226 0.013138 0.002290 0.003123 -0.000400 12 C 0.399103 0.481757 0.290755 -0.000815 0.002558 -0.001183 13 H 0.368647 -0.003978 0.012254 -0.004337 0.010880 -0.000068 14 H -0.003978 0.467317 -0.033582 0.003117 0.003495 0.000020 15 H 0.012254 -0.033582 0.397247 0.003975 0.011543 0.000014 16 O -0.004337 0.003117 0.003975 8.780887 -0.234116 -0.000194 17 O 0.010880 0.003495 0.011543 -0.234116 8.907037 -0.002338 18 H -0.000068 0.000020 0.000014 -0.000194 -0.002338 0.577464 19 O 0.000324 0.001994 0.005095 -0.004609 0.019539 0.035077 20 O 0.000399 0.000338 0.000225 0.005611 -0.003904 0.193495 19 20 1 C 0.040955 -0.007335 2 H 0.014328 -0.002257 3 H 0.011729 0.002545 4 H -0.005766 0.003790 5 C 0.028621 0.008396 6 H 0.052316 -0.044252 7 C -0.457306 -0.133317 8 H 0.001273 0.022852 9 C 0.017627 0.003013 10 H 0.003031 -0.006995 11 H 0.010140 -0.007126 12 C 0.008858 0.000667 13 H 0.000324 0.000399 14 H 0.001994 0.000338 15 H 0.005095 0.000225 16 O -0.004609 0.005611 17 O 0.019539 -0.003904 18 H 0.035077 0.193495 19 O 8.984253 -0.227818 20 O -0.227818 8.485381 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014219 -0.006380 -0.016248 0.011126 0.006355 -0.000899 2 H -0.006380 -0.002222 -0.002027 0.001080 0.009574 0.000770 3 H -0.016248 -0.002027 0.017877 -0.003265 0.005527 -0.006817 4 H 0.011126 0.001080 -0.003265 0.001759 -0.005430 0.000165 5 C 0.006355 0.009574 0.005527 -0.005430 0.014343 -0.001957 6 H -0.000899 0.000770 -0.006817 0.000165 -0.001957 0.025587 7 C -0.001918 -0.001232 0.005975 -0.001352 -0.076501 -0.041154 8 H 0.001428 -0.000323 -0.002359 -0.000129 0.022280 0.000812 9 C 0.000057 0.000074 0.001733 0.000073 0.017498 0.002234 10 H 0.001224 0.000104 -0.000689 -0.000112 0.000820 0.001429 11 H 0.000334 0.000081 0.000125 -0.000044 -0.000315 0.000174 12 C -0.002475 -0.001286 0.000924 0.000167 0.001051 -0.001741 13 H -0.000306 -0.000208 0.000146 0.000039 -0.000025 -0.000375 14 H -0.000537 -0.000248 -0.000267 0.000050 0.002074 0.000139 15 H -0.000255 0.000412 -0.000285 -0.000065 -0.001183 0.000309 16 O 0.002695 0.000130 -0.000539 -0.000044 -0.004324 -0.000527 17 O 0.002698 0.001108 -0.001536 -0.000373 0.021042 0.019994 18 H -0.000266 -0.000088 0.000179 0.000000 -0.000834 -0.001744 19 O -0.003690 -0.000610 0.001371 0.000178 0.010229 -0.002648 20 O 0.001131 0.000184 -0.001588 0.000114 0.002969 0.006287 7 8 9 10 11 12 1 C -0.001918 0.001428 0.000057 0.001224 0.000334 -0.002475 2 H -0.001232 -0.000323 0.000074 0.000104 0.000081 -0.001286 3 H 0.005975 -0.002359 0.001733 -0.000689 0.000125 0.000924 4 H -0.001352 -0.000129 0.000073 -0.000112 -0.000044 0.000167 5 C -0.076501 0.022280 0.017498 0.000820 -0.000315 0.001051 6 H -0.041154 0.000812 0.002234 0.001429 0.000174 -0.001741 7 C 1.120213 -0.076904 -0.133455 -0.001368 -0.007716 0.026632 8 H -0.076904 -0.062665 0.020497 0.000320 -0.000100 -0.004728 9 C -0.133455 0.020497 0.018233 0.004771 0.004366 -0.005492 10 H -0.001368 0.000320 0.004771 0.003503 0.000470 0.002026 11 H -0.007716 -0.000100 0.004366 0.000470 0.002373 -0.000559 12 C 0.026632 -0.004728 -0.005492 0.002026 -0.000559 0.007600 13 H 0.003837 -0.000022 -0.000932 -0.000064 -0.000346 0.001095 14 H -0.005254 0.001324 0.003427 0.000313 0.000439 -0.002998 15 H -0.001059 -0.000305 0.002008 0.000441 0.000381 -0.001321 16 O 0.009145 -0.000603 -0.007242 0.000210 -0.000655 0.002742 17 O -0.162787 -0.035421 0.021128 0.001033 0.001667 -0.008203 18 H 0.011999 -0.001543 -0.000729 -0.000055 -0.000059 0.000120 19 O -0.100385 0.005159 0.019293 0.002306 0.000421 -0.001726 20 O -0.029553 0.006653 0.001551 0.000833 -0.000094 -0.000547 13 14 15 16 17 18 1 C -0.000306 -0.000537 -0.000255 0.002695 0.002698 -0.000266 2 H -0.000208 -0.000248 0.000412 0.000130 0.001108 -0.000088 3 H 0.000146 -0.000267 -0.000285 -0.000539 -0.001536 0.000179 4 H 0.000039 0.000050 -0.000065 -0.000044 -0.000373 0.000000 5 C -0.000025 0.002074 -0.001183 -0.004324 0.021042 -0.000834 6 H -0.000375 0.000139 0.000309 -0.000527 0.019994 -0.001744 7 C 0.003837 -0.005254 -0.001059 0.009145 -0.162787 0.011999 8 H -0.000022 0.001324 -0.000305 -0.000603 -0.035421 -0.001543 9 C -0.000932 0.003427 0.002008 -0.007242 0.021128 -0.000729 10 H -0.000064 0.000313 0.000441 0.000210 0.001033 -0.000055 11 H -0.000346 0.000439 0.000381 -0.000655 0.001667 -0.000059 12 C 0.001095 -0.002998 -0.001321 0.002742 -0.008203 0.000120 13 H 0.001431 -0.000283 -0.000500 0.000527 -0.001214 0.000031 14 H -0.000283 -0.000153 -0.000862 -0.000315 0.000419 -0.000015 15 H -0.000500 -0.000862 0.001652 -0.001065 0.002258 0.000010 16 O 0.000527 -0.000315 -0.001065 0.080674 -0.039163 -0.000121 17 O -0.001214 0.000419 0.002258 -0.039163 0.585003 -0.001413 18 H 0.000031 -0.000015 0.000010 -0.000121 -0.001413 0.003011 19 O -0.000263 -0.000001 0.000150 -0.001439 0.012496 -0.001539 20 O -0.000100 0.000055 -0.000049 0.000365 0.002971 -0.001370 19 20 1 C -0.003690 0.001131 2 H -0.000610 0.000184 3 H 0.001371 -0.001588 4 H 0.000178 0.000114 5 C 0.010229 0.002969 6 H -0.002648 0.006287 7 C -0.100385 -0.029553 8 H 0.005159 0.006653 9 C 0.019293 0.001551 10 H 0.002306 0.000833 11 H 0.000421 -0.000094 12 C -0.001726 -0.000547 13 H -0.000263 -0.000100 14 H -0.000001 0.000055 15 H 0.000150 -0.000049 16 O -0.001439 0.000365 17 O 0.012496 0.002971 18 H -0.001539 -0.001370 19 O 0.166757 -0.007284 20 O -0.007284 0.008564 Mulliken charges and spin densities: 1 2 1 C -0.965507 0.008292 2 H 0.331644 -0.001105 3 H 0.277975 -0.001763 4 H 0.133494 0.003935 5 C 0.461334 0.023192 6 H 0.491528 0.000038 7 C 0.641976 0.537164 8 H 0.458651 -0.126627 9 C -0.400483 -0.030907 10 H 0.170713 0.017514 11 H 0.247615 0.000942 12 C -0.874799 0.011282 13 H 0.199698 0.002466 14 H 0.195466 -0.002692 15 H 0.326001 0.000673 16 O -0.491517 0.040451 17 O -0.545256 0.421707 18 H 0.174839 0.005573 19 O -0.539661 0.098775 20 O -0.293709 -0.008909 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.222394 0.009358 5 C 0.952862 0.023230 7 C 0.641976 0.537164 9 C 0.017844 -0.012451 12 C -0.153635 0.011728 16 O -0.491517 0.040451 17 O -0.086605 0.295080 19 O -0.539661 0.098775 20 O -0.118871 -0.003336 APT charges: 1 1 C 0.039127 2 H 0.004353 3 H 0.015704 4 H 0.001529 5 C 0.261641 6 H -0.017732 7 C 0.600705 8 H -0.187388 9 C 0.031449 10 H -0.031552 11 H -0.001681 12 C 0.047017 13 H 0.002611 14 H -0.012109 15 H 0.011974 16 O -0.313403 17 O -0.036319 18 H 0.249643 19 O -0.390847 20 O -0.274722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060713 5 C 0.243910 7 C 0.600705 9 C -0.001784 12 C 0.049493 16 O -0.313403 17 O -0.223707 19 O -0.390847 20 O -0.025080 Electronic spatial extent (au): = 1228.2875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3016 Y= 1.8280 Z= 1.3179 Tot= 2.2736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1651 YY= -56.2261 ZZ= -54.9987 XY= 2.5117 XZ= 6.1833 YZ= -5.7044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9649 YY= -1.0961 ZZ= 0.1312 XY= 2.5117 XZ= 6.1833 YZ= -5.7044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2676 YYY= -0.7380 ZZZ= 0.0525 XYY= -3.4356 XXY= 1.6756 XXZ= -15.0532 XZZ= -10.8729 YZZ= 3.8302 YYZ= 3.0378 XYZ= 1.9830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -644.4153 YYYY= -493.7333 ZZZZ= -376.1053 XXXY= -13.1932 XXXZ= 43.1931 YYYX= -3.0827 YYYZ= -3.0729 ZZZX= 6.6383 ZZZY= -3.4931 XXYY= -194.5058 XXZZ= -158.0713 YYZZ= -147.7640 XXYZ= -5.8951 YYXZ= 4.7551 ZZXY= -6.9745 N-N= 5.179994897835D+02 E-N=-2.202800885816D+03 KE= 4.949777129733D+02 Exact polarizability: 90.477 -1.571 88.420 -0.467 4.766 84.657 Approx polarizability: 93.010 -3.572 94.569 0.030 6.875 96.387 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00351 3.94876 1.40902 1.31716 2 H(1) -0.00023 -1.03409 -0.36899 -0.34494 3 H(1) 0.00027 1.19953 0.42802 0.40012 4 H(1) 0.00210 9.37458 3.34508 3.12702 5 C(13) -0.01552 -17.44917 -6.22630 -5.82041 6 H(1) 0.00021 0.96049 0.34273 0.32039 7 C(13) 0.04657 52.35642 18.68207 17.46422 8 H(1) -0.01645 -73.52917 -26.23704 -24.52669 9 C(13) -0.00638 -7.16931 -2.55819 -2.39142 10 H(1) 0.01244 55.58859 19.83539 18.54236 11 H(1) 0.00197 8.81782 3.14642 2.94131 12 C(13) 0.00653 7.33816 2.61844 2.44775 13 H(1) -0.00016 -0.72598 -0.25905 -0.24216 14 H(1) -0.00017 -0.77707 -0.27728 -0.25920 15 H(1) -0.00008 -0.36195 -0.12915 -0.12073 16 O(17) 0.04461 -27.04367 -9.64985 -9.02080 17 O(17) 0.03855 -23.37027 -8.33909 -7.79548 18 H(1) 0.00186 8.30612 2.96383 2.77062 19 O(17) 0.01944 -11.78242 -4.20426 -3.93019 20 O(17) 0.02624 -15.90451 -5.67513 -5.30517 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003961 -0.006018 0.009978 2 Atom 0.000338 -0.002273 0.001936 3 Atom -0.004420 -0.002421 0.006841 4 Atom -0.003017 0.001155 0.001862 5 Atom -0.029783 0.059211 -0.029428 6 Atom -0.001089 0.003882 -0.002793 7 Atom -0.304293 -0.303893 0.608186 8 Atom -0.082334 0.039052 0.043282 9 Atom -0.001677 -0.000793 0.002470 10 Atom -0.001108 -0.000891 0.001999 11 Atom -0.004078 0.009963 -0.005885 12 Atom 0.010660 -0.004265 -0.006395 13 Atom 0.004564 -0.001126 -0.003438 14 Atom 0.002526 -0.000454 -0.002072 15 Atom 0.006427 -0.002988 -0.003439 16 Atom -0.079939 0.271609 -0.191669 17 Atom -0.946809 1.678901 -0.732092 18 Atom 0.008631 -0.004592 -0.004039 19 Atom -0.269033 -0.228580 0.497612 20 Atom 0.003464 -0.014928 0.011463 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005791 0.010879 -0.008856 2 Atom -0.001452 0.005013 -0.001590 3 Atom -0.000603 0.000247 -0.002318 4 Atom -0.000735 0.001387 -0.002808 5 Atom -0.040266 -0.001443 0.006779 6 Atom 0.005889 -0.004990 -0.003756 7 Atom 0.002074 0.024020 -0.014271 8 Atom -0.044437 -0.034976 0.119127 9 Atom 0.009205 0.008113 0.011109 10 Atom 0.004651 0.004272 0.004412 11 Atom 0.005764 -0.000085 0.001988 12 Atom 0.005054 -0.002849 0.000950 13 Atom 0.005298 -0.003450 -0.000629 14 Atom 0.003036 0.000169 0.000554 15 Atom 0.000860 0.002227 0.001243 16 Atom 0.199731 -0.036146 -0.010190 17 Atom -0.178794 -0.054719 0.754432 18 Atom -0.000012 0.003523 0.002016 19 Atom 0.059229 -0.146026 -0.232403 20 Atom -0.016100 0.020499 0.006204 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0109 -1.460 -0.521 -0.487 0.6844 0.7275 -0.0481 1 C(13) Bbb -0.0093 -1.248 -0.445 -0.416 -0.5704 0.5754 0.5862 Bcc 0.0202 2.708 0.966 0.903 0.4541 -0.3738 0.8087 Baa -0.0039 -2.104 -0.751 -0.702 0.7675 0.0594 -0.6383 2 H(1) Bbb -0.0028 -1.485 -0.530 -0.495 0.1045 0.9708 0.2161 Bcc 0.0067 3.590 1.281 1.197 0.6325 -0.2326 0.7388 Baa -0.0046 -2.456 -0.876 -0.819 0.9508 0.3070 0.0417 3 H(1) Bbb -0.0028 -1.492 -0.533 -0.498 -0.3082 0.9231 0.2300 Bcc 0.0074 3.949 1.409 1.317 0.0321 -0.2315 0.9723 Baa -0.0034 -1.805 -0.644 -0.602 0.9665 -0.0023 -0.2568 4 H(1) Bbb -0.0013 -0.672 -0.240 -0.224 0.1659 0.7687 0.6177 Bcc 0.0046 2.477 0.884 0.826 0.1960 -0.6396 0.7433 Baa -0.0454 -6.089 -2.173 -2.031 0.9294 0.3624 -0.0699 5 C(13) Bbb -0.0298 -3.999 -1.427 -1.334 0.0888 -0.0356 0.9954 Bcc 0.0752 10.088 3.599 3.365 -0.3582 0.9314 0.0653 Baa -0.0071 -3.809 -1.359 -1.270 0.7092 -0.1437 0.6902 6 H(1) Bbb -0.0033 -1.773 -0.633 -0.591 -0.4424 0.6715 0.5944 Bcc 0.0105 5.581 1.992 1.862 0.5489 0.7269 -0.4127 Baa -0.3070 -41.197 -14.700 -13.742 0.7622 -0.6467 -0.0301 7 C(13) Bbb -0.3020 -40.531 -14.462 -13.520 0.6468 0.7626 -0.0051 Bcc 0.6090 81.727 29.162 27.261 0.0263 -0.0156 0.9995 Baa -0.0972 -51.879 -18.512 -17.305 0.9179 0.3845 -0.0975 8 H(1) Bbb -0.0754 -40.244 -14.360 -13.424 0.3334 -0.6146 0.7150 Bcc 0.1727 92.124 32.872 30.729 -0.2150 0.6888 0.6923 Baa -0.0112 -1.509 -0.538 -0.503 -0.4453 0.8062 -0.3896 9 C(13) Bbb -0.0079 -1.065 -0.380 -0.355 0.7394 0.0857 -0.6678 Bcc 0.0192 2.574 0.919 0.859 0.5050 0.5854 0.6342 Baa -0.0057 -3.016 -1.076 -1.006 0.7117 -0.7025 0.0078 10 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 -0.4666 -0.4644 0.7528 Bcc 0.0090 4.814 1.718 1.606 0.5252 0.5393 0.6583 Baa -0.0069 -3.657 -1.305 -1.220 0.6582 -0.3069 0.6874 11 H(1) Bbb -0.0054 -2.860 -1.020 -0.954 -0.6760 0.1610 0.7191 Bcc 0.0122 6.517 2.325 2.174 0.3313 0.9380 0.1015 Baa -0.0081 -1.080 -0.385 -0.360 0.2701 -0.5575 0.7850 12 C(13) Bbb -0.0045 -0.601 -0.214 -0.200 -0.1470 0.7818 0.6059 Bcc 0.0125 1.681 0.600 0.561 0.9515 0.2790 -0.1293 Baa -0.0055 -2.937 -1.048 -0.980 0.5076 -0.5149 0.6908 13 H(1) Bbb -0.0031 -1.670 -0.596 -0.557 -0.1905 0.7148 0.6728 Bcc 0.0086 4.607 1.644 1.537 0.8403 0.4731 -0.2647 Baa -0.0026 -1.399 -0.499 -0.467 -0.3966 0.7052 -0.5877 14 H(1) Bbb -0.0018 -0.974 -0.347 -0.325 -0.3592 0.4699 0.8063 Bcc 0.0044 2.373 0.847 0.792 0.8448 0.5309 0.0670 Baa -0.0046 -2.465 -0.880 -0.822 -0.1216 -0.5603 0.8193 15 H(1) Bbb -0.0024 -1.286 -0.459 -0.429 -0.2134 0.8209 0.5297 Bcc 0.0070 3.751 1.338 1.251 0.9694 0.1104 0.2194 Baa -0.2123 15.363 5.482 5.124 0.5279 -0.2005 0.8253 16 O(17) Bbb -0.1506 10.900 3.889 3.636 0.7418 -0.3645 -0.5630 Bcc 0.3630 -26.263 -9.371 -8.760 0.4137 0.9094 -0.0437 Baa -0.9600 69.464 24.786 23.171 0.9590 -0.0159 0.2830 17 O(17) Bbb -0.9478 68.580 24.471 22.876 -0.2758 -0.2826 0.9187 Bcc 1.9078 -138.044 -49.257 -46.046 -0.0654 0.9591 0.2754 Baa -0.0067 -3.597 -1.284 -1.200 -0.1653 -0.6751 0.7190 18 H(1) Bbb -0.0028 -1.505 -0.537 -0.502 -0.1981 0.7369 0.6463 Bcc 0.0096 5.102 1.820 1.702 0.9662 0.0356 0.2555 Baa -0.3126 22.622 8.072 7.546 0.7063 -0.7040 -0.0746 19 O(17) Bbb -0.2815 20.367 7.267 6.794 0.6850 0.6529 0.3232 Bcc 0.5941 -42.989 -15.340 -14.340 -0.1788 -0.2794 0.9434 Baa -0.0308 2.231 0.796 0.744 0.5702 0.7268 -0.3830 20 O(17) Bbb 0.0017 -0.122 -0.044 -0.041 -0.4744 0.6719 0.5687 Bcc 0.0291 -2.108 -0.752 -0.703 0.6707 -0.1426 0.7279 --------------------------------------------------------------------------------- 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 ----2022.7750 -0.0008 -0.0007 0.0003 3.1297 8.0287 Low frequencies --- 13.2272 82.2252 103.1015 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 99.3113516 58.9547111 5.8267739 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 -- -2022.7747 82.2226 103.0499 Red. masses -- 1.1132 3.0595 2.4417 Frc consts -- 2.6836 0.0122 0.0153 IR Inten -- 758.2785 12.3154 2.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 0.02 0.00 0.13 0.07 -0.04 2 1 0.00 0.00 0.00 -0.19 0.09 0.13 0.11 0.13 -0.08 3 1 0.00 0.00 -0.01 -0.29 -0.04 -0.07 0.14 0.02 0.00 4 1 0.01 0.00 0.02 -0.10 0.02 -0.01 0.21 0.07 -0.06 5 6 0.00 0.00 0.02 -0.02 0.00 -0.07 0.04 0.04 0.00 6 1 0.00 0.01 -0.01 0.02 -0.06 -0.18 0.04 0.03 0.09 7 6 0.01 -0.01 -0.06 -0.04 -0.01 -0.06 -0.01 0.02 -0.02 8 1 -0.21 0.76 0.61 -0.03 -0.02 -0.06 -0.05 0.01 -0.02 9 6 0.00 0.00 0.01 -0.02 -0.01 -0.13 -0.03 0.05 -0.05 10 1 0.00 0.01 0.00 -0.10 0.13 -0.13 -0.20 0.26 -0.05 11 1 0.00 -0.01 0.00 0.03 -0.04 -0.28 0.05 0.00 -0.30 12 6 0.00 0.00 0.00 0.03 -0.11 0.02 0.06 -0.10 0.22 13 1 0.00 0.00 0.00 0.11 -0.37 0.04 0.23 -0.37 0.23 14 1 0.00 0.00 0.00 -0.02 -0.03 -0.12 0.03 -0.05 0.13 15 1 0.01 0.00 0.00 0.05 -0.01 0.27 0.01 -0.02 0.51 16 8 -0.01 0.01 -0.02 0.11 0.07 -0.01 -0.04 0.01 -0.05 17 8 0.02 -0.05 0.01 0.15 0.03 -0.04 -0.12 -0.01 -0.02 18 1 0.00 0.00 0.00 -0.37 0.18 0.32 0.08 -0.17 -0.05 19 8 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.02 20 8 0.00 0.00 0.00 -0.05 -0.01 0.21 0.00 -0.04 -0.01 4 5 6 A A A Frequencies -- 145.0060 174.8680 203.0672 Red. masses -- 2.9716 1.2167 1.5660 Frc consts -- 0.0368 0.0219 0.0380 IR Inten -- 6.2280 80.4188 0.6196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.03 0.03 0.04 -0.02 0.02 0.11 0.00 2 1 0.00 -0.08 -0.05 0.07 -0.05 -0.09 0.18 -0.25 -0.20 3 1 0.01 0.11 -0.05 0.10 0.16 -0.03 0.25 0.55 -0.08 4 1 -0.15 0.02 0.03 -0.06 0.05 0.07 -0.36 0.14 0.29 5 6 -0.02 0.01 -0.04 0.01 -0.01 -0.01 -0.01 0.02 -0.01 6 1 -0.04 0.05 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 7 6 0.04 0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.01 0.01 8 1 0.10 0.00 -0.06 -0.01 -0.05 -0.04 0.00 0.05 0.00 9 6 0.01 0.00 0.05 -0.02 0.00 0.01 0.01 -0.04 0.03 10 1 -0.04 -0.12 0.07 -0.05 -0.04 0.02 0.04 -0.10 0.03 11 1 0.00 0.04 0.15 -0.02 0.00 0.03 0.07 0.00 0.08 12 6 0.04 0.12 0.08 0.01 0.05 0.05 -0.02 -0.12 -0.01 13 1 0.12 0.43 0.06 0.07 0.20 0.04 -0.04 0.04 -0.02 14 1 0.06 0.01 0.37 0.02 0.01 0.20 0.08 -0.24 0.10 15 1 -0.04 -0.01 -0.15 -0.03 0.00 -0.05 -0.14 -0.22 -0.15 16 8 -0.05 -0.07 -0.02 -0.01 -0.04 0.00 0.00 0.03 -0.01 17 8 -0.01 -0.06 -0.03 -0.01 -0.06 -0.01 0.05 0.08 -0.02 18 1 0.10 -0.60 0.05 -0.54 0.67 0.27 0.05 -0.11 -0.03 19 8 0.03 0.06 -0.19 0.01 -0.01 0.00 -0.03 -0.02 0.02 20 8 0.00 -0.03 0.22 0.00 0.00 -0.02 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 209.4738 234.4111 241.7215 Red. masses -- 1.4100 3.5448 2.3659 Frc consts -- 0.0365 0.1148 0.0814 IR Inten -- 2.5183 4.4140 22.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.01 0.19 -0.07 -0.06 -0.03 0.08 -0.01 2 1 -0.08 0.38 0.07 0.28 -0.26 -0.32 -0.08 0.19 0.04 3 1 -0.09 -0.34 0.08 0.46 0.11 0.04 -0.13 0.07 -0.08 4 1 0.47 0.02 -0.21 0.04 -0.06 0.01 0.06 0.10 0.06 5 6 0.00 0.02 0.02 -0.01 -0.06 0.03 0.04 -0.04 -0.05 6 1 0.01 -0.01 0.07 0.00 -0.09 0.09 0.05 -0.08 -0.08 7 6 -0.03 0.01 0.00 -0.06 -0.06 0.00 -0.02 -0.04 -0.03 8 1 0.01 0.03 0.01 0.02 -0.07 0.01 -0.07 -0.11 -0.07 9 6 0.00 -0.03 0.03 -0.08 -0.05 0.02 -0.03 -0.02 -0.06 10 1 0.02 -0.09 0.03 -0.10 -0.05 0.02 -0.09 0.01 -0.05 11 1 0.05 0.00 0.07 -0.11 -0.06 0.01 -0.04 -0.03 -0.09 12 6 -0.03 -0.10 -0.01 -0.07 0.01 0.03 0.01 0.03 0.04 13 1 -0.02 0.20 -0.03 -0.10 -0.26 0.05 0.16 0.42 0.00 14 1 0.11 -0.28 0.22 -0.19 0.17 -0.19 0.07 -0.13 0.42 15 1 -0.21 -0.27 -0.25 0.10 0.16 0.23 -0.15 -0.14 -0.22 16 8 -0.01 0.01 0.02 0.02 -0.05 0.04 0.08 0.01 -0.03 17 8 0.05 0.04 0.00 0.16 -0.02 -0.01 -0.01 -0.11 -0.02 18 1 -0.15 0.06 0.05 0.05 -0.06 -0.09 0.42 -0.19 -0.20 19 8 -0.03 0.03 -0.06 -0.02 0.05 -0.07 0.02 -0.05 0.17 20 8 -0.03 0.00 0.01 -0.17 0.22 0.03 -0.07 0.13 -0.02 10 11 12 A A A Frequencies -- 269.7403 281.8035 378.4495 Red. masses -- 2.2636 3.6228 3.6034 Frc consts -- 0.0970 0.1695 0.3041 IR Inten -- 0.9034 1.5206 1.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.00 -0.02 0.20 -0.03 0.02 0.01 0.06 2 1 -0.08 0.28 0.04 -0.16 0.51 -0.05 0.00 0.05 -0.04 3 1 -0.14 0.09 -0.08 -0.17 0.06 -0.06 0.06 0.04 0.07 4 1 0.13 0.16 0.07 0.31 0.24 0.05 0.08 0.02 0.12 5 6 0.03 -0.02 -0.04 -0.09 -0.03 -0.02 -0.07 -0.07 0.07 6 1 0.08 -0.11 -0.08 -0.13 0.06 0.11 -0.02 -0.17 0.09 7 6 -0.01 -0.03 -0.02 0.03 -0.04 -0.01 -0.06 -0.12 0.03 8 1 -0.04 -0.03 -0.05 0.11 0.05 0.00 -0.12 0.06 0.09 9 6 0.03 -0.13 0.16 0.02 -0.03 0.03 0.09 -0.18 -0.12 10 1 0.10 -0.39 0.17 0.02 -0.04 0.03 0.10 -0.12 -0.13 11 1 0.05 -0.03 0.41 -0.03 -0.04 0.05 0.06 -0.20 -0.13 12 6 -0.02 -0.02 0.01 0.02 0.06 0.00 0.25 0.09 -0.02 13 1 -0.18 -0.29 0.04 -0.03 -0.18 0.02 0.44 0.25 -0.05 14 1 -0.13 0.16 -0.29 -0.10 0.23 -0.21 0.00 0.24 0.21 15 1 0.22 0.14 0.14 0.20 0.21 0.17 0.43 0.15 -0.08 16 8 0.09 0.08 -0.04 -0.19 -0.21 -0.02 -0.01 0.09 0.01 17 8 -0.10 -0.07 -0.01 0.14 0.09 -0.08 -0.05 0.15 0.04 18 1 -0.05 0.01 0.01 0.14 -0.03 -0.02 -0.11 -0.02 -0.02 19 8 0.01 0.01 -0.05 0.04 -0.07 0.11 -0.06 -0.04 -0.05 20 8 -0.01 0.02 0.00 0.03 -0.01 0.01 -0.11 -0.02 -0.02 13 14 15 A A A Frequencies -- 409.7405 474.9232 565.6677 Red. masses -- 3.7429 4.9216 2.8024 Frc consts -- 0.3702 0.6540 0.5283 IR Inten -- 3.0896 6.3696 1.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.18 0.00 -0.02 0.07 0.05 -0.04 0.19 2 1 -0.05 0.08 0.36 0.03 -0.10 0.36 0.11 -0.19 0.46 3 1 -0.23 0.16 -0.06 -0.15 -0.07 -0.02 -0.04 -0.15 0.19 4 1 -0.05 0.07 0.44 -0.16 -0.05 -0.03 -0.15 -0.10 -0.02 5 6 0.15 -0.14 0.05 0.18 0.13 -0.02 0.09 0.14 0.08 6 1 0.14 -0.14 0.06 0.10 0.27 0.02 0.07 0.14 0.26 7 6 0.07 -0.12 0.08 0.08 0.11 -0.02 -0.05 0.02 -0.16 8 1 0.06 0.12 0.16 0.16 0.05 -0.01 -0.14 -0.09 -0.16 9 6 -0.08 0.04 -0.01 0.15 0.15 0.08 -0.07 -0.12 -0.07 10 1 -0.11 0.27 -0.03 0.25 -0.02 0.08 -0.10 -0.46 -0.04 11 1 -0.19 -0.08 -0.24 0.25 0.24 0.23 -0.01 0.01 0.23 12 6 -0.11 -0.01 0.00 0.13 -0.01 -0.04 -0.04 0.00 0.02 13 1 -0.13 0.02 0.00 0.03 -0.11 -0.03 0.09 -0.02 0.01 14 1 -0.03 -0.09 0.02 0.24 -0.06 -0.18 -0.16 0.09 0.09 15 1 -0.20 -0.07 -0.04 0.06 -0.02 0.01 0.04 0.06 0.08 16 8 0.04 -0.09 -0.13 0.00 -0.12 -0.05 -0.07 0.02 -0.03 17 8 -0.08 0.16 -0.03 0.00 -0.02 -0.02 0.03 0.00 -0.12 18 1 -0.09 0.09 0.03 -0.21 -0.02 -0.04 0.08 0.00 -0.01 19 8 0.09 -0.02 -0.13 -0.12 -0.13 0.00 0.01 0.02 0.04 20 8 -0.01 0.09 0.01 -0.32 0.00 -0.01 0.06 0.01 0.00 16 17 18 A A A Frequencies -- 604.1687 671.8392 755.3740 Red. masses -- 6.8859 5.7098 1.9481 Frc consts -- 1.4809 1.5184 0.6549 IR Inten -- 5.1815 8.5578 3.1647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.12 0.02 -0.01 0.13 -0.02 0.04 -0.07 2 1 0.02 -0.10 -0.14 0.00 0.04 -0.06 0.04 -0.10 0.15 3 1 0.10 -0.13 0.08 0.14 0.00 0.23 -0.08 -0.05 -0.06 4 1 -0.11 -0.04 -0.44 0.12 0.00 0.13 -0.21 -0.02 -0.28 5 6 -0.04 0.20 -0.01 -0.17 0.02 0.10 0.08 0.16 -0.02 6 1 -0.09 0.29 -0.02 -0.17 0.02 0.15 0.07 0.18 0.04 7 6 0.18 -0.13 -0.19 0.07 -0.09 0.15 0.01 -0.03 0.13 8 1 0.20 0.17 -0.09 0.02 -0.09 -0.11 0.04 0.04 0.07 9 6 -0.06 -0.05 -0.02 0.07 0.08 0.11 -0.01 -0.14 0.04 10 1 -0.17 -0.17 0.00 0.02 0.50 0.08 -0.14 0.36 0.01 11 1 -0.14 -0.07 0.03 -0.03 -0.09 -0.29 0.02 -0.29 -0.43 12 6 -0.10 -0.02 0.02 0.02 0.01 0.00 -0.02 -0.02 0.01 13 1 -0.11 -0.05 0.02 -0.22 0.05 0.01 -0.17 0.19 0.01 14 1 -0.07 -0.04 -0.01 0.15 -0.07 -0.14 -0.22 0.15 0.02 15 1 -0.13 -0.03 0.03 -0.01 -0.06 -0.14 0.30 0.03 -0.23 16 8 -0.04 0.11 0.13 -0.11 0.26 -0.02 0.00 -0.04 -0.01 17 8 -0.07 0.13 0.16 0.06 -0.18 -0.30 0.01 -0.03 0.00 18 1 0.04 0.04 -0.01 -0.04 0.03 0.01 -0.03 0.01 0.01 19 8 0.25 -0.34 -0.06 0.08 -0.12 -0.05 -0.03 0.03 -0.01 20 8 -0.08 0.07 0.03 -0.05 0.01 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 834.9516 901.5680 953.0727 Red. masses -- 1.6524 2.0004 2.2384 Frc consts -- 0.6787 0.9580 1.1979 IR Inten -- 8.9742 1.6292 15.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.06 -0.07 0.05 0.11 0.01 -0.06 0.04 2 1 -0.01 -0.01 0.02 0.00 -0.07 -0.40 -0.07 0.14 -0.14 3 1 -0.06 0.01 -0.08 0.44 -0.13 0.61 0.05 0.11 -0.02 4 1 -0.08 0.01 -0.12 0.14 -0.02 -0.26 0.23 0.02 0.33 5 6 0.03 0.06 0.01 -0.11 0.08 0.04 0.00 -0.02 -0.04 6 1 0.01 0.09 0.04 -0.06 0.04 -0.26 -0.09 0.18 -0.21 7 6 0.02 -0.05 0.18 0.02 -0.01 0.01 0.12 0.10 0.00 8 1 -0.01 0.04 0.12 0.07 0.06 0.02 0.19 0.05 -0.04 9 6 -0.03 0.00 -0.08 0.00 0.00 -0.01 0.07 -0.06 -0.06 10 1 0.40 -0.26 -0.09 0.03 -0.02 -0.01 0.23 -0.01 -0.08 11 1 -0.25 0.06 0.33 -0.03 -0.01 0.01 0.22 -0.01 -0.08 12 6 -0.03 0.01 -0.04 -0.01 0.00 0.00 -0.16 -0.04 0.03 13 1 0.45 -0.16 -0.06 0.03 -0.02 0.00 0.10 0.13 0.00 14 1 -0.04 -0.06 0.24 -0.01 -0.01 0.02 -0.51 0.19 0.29 15 1 -0.27 0.04 0.33 -0.03 0.00 0.03 0.11 0.11 0.08 16 8 -0.01 0.01 0.00 0.14 -0.10 -0.07 -0.03 0.03 -0.01 17 8 0.01 -0.03 -0.03 -0.04 0.02 -0.03 0.01 -0.02 0.01 18 1 -0.02 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 19 8 0.00 -0.01 -0.03 -0.01 0.01 0.01 0.07 0.07 0.03 20 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.02 22 23 24 A A A Frequencies -- 994.1140 1033.5230 1049.8840 Red. masses -- 3.5398 4.1361 2.1124 Frc consts -- 2.0611 2.6031 1.3719 IR Inten -- 12.1416 19.4115 9.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.05 -0.02 0.04 -0.08 -0.01 -0.09 0.01 2 1 0.06 -0.11 0.13 0.03 -0.09 0.00 -0.13 0.21 -0.24 3 1 -0.08 -0.09 -0.03 -0.09 -0.06 -0.07 0.04 0.18 -0.10 4 1 -0.21 -0.01 -0.28 -0.16 -0.01 -0.25 0.29 0.02 0.39 5 6 -0.01 -0.01 0.06 0.03 -0.08 0.06 0.06 0.06 -0.05 6 1 0.03 -0.11 0.23 0.08 -0.19 0.23 -0.05 0.31 -0.28 7 6 0.05 -0.11 -0.03 -0.05 0.02 -0.01 0.06 0.02 0.03 8 1 -0.13 -0.06 0.00 -0.21 0.12 0.20 0.06 0.11 0.07 9 6 0.03 -0.02 -0.01 0.12 0.06 -0.04 -0.14 -0.03 0.01 10 1 -0.19 -0.08 0.01 0.17 -0.03 -0.05 -0.36 -0.14 0.04 11 1 -0.26 -0.13 0.00 0.46 0.19 -0.02 -0.29 -0.07 0.08 12 6 0.01 0.08 0.03 -0.10 -0.03 0.05 0.10 -0.01 -0.03 13 1 -0.22 -0.15 0.06 -0.10 0.15 0.04 0.01 -0.06 -0.03 14 1 0.39 -0.18 -0.21 -0.32 0.15 0.11 0.18 -0.06 -0.12 15 1 -0.34 -0.09 0.03 0.13 0.06 -0.03 0.06 -0.06 -0.09 16 8 0.03 -0.01 0.02 0.10 -0.08 0.27 0.02 -0.02 0.13 17 8 -0.01 0.02 -0.03 -0.11 0.08 -0.25 -0.04 0.02 -0.10 18 1 0.04 0.01 -0.06 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.16 0.22 0.08 0.00 -0.04 -0.01 -0.01 0.03 0.01 20 8 -0.18 -0.16 -0.05 0.01 0.02 0.00 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1081.1433 1089.2357 1133.4377 Red. masses -- 1.9714 2.2567 2.4276 Frc consts -- 1.3577 1.5775 1.8375 IR Inten -- 2.3271 14.4279 2.3984 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.05 0.06 0.01 0.05 -0.01 -0.07 -0.10 2 1 0.14 -0.17 0.23 0.09 -0.07 0.22 -0.13 0.19 -0.06 3 1 0.02 -0.14 0.15 0.00 -0.04 0.04 -0.17 0.13 -0.34 4 1 -0.14 -0.02 -0.21 -0.02 -0.01 0.02 -0.01 0.00 0.23 5 6 -0.02 -0.07 -0.10 -0.02 -0.01 -0.12 -0.08 0.06 0.22 6 1 0.04 -0.20 -0.05 -0.01 -0.04 -0.16 -0.08 0.06 0.44 7 6 -0.04 0.03 -0.03 0.08 -0.02 -0.06 0.06 0.01 -0.12 8 1 0.35 0.21 -0.08 0.28 0.15 -0.11 0.16 -0.05 -0.12 9 6 -0.11 0.03 0.12 0.12 -0.11 0.01 -0.01 -0.02 0.11 10 1 0.08 0.25 0.08 0.21 0.20 -0.03 0.11 0.28 0.07 11 1 -0.17 -0.04 -0.04 -0.24 -0.32 -0.20 -0.17 -0.16 -0.13 12 6 0.05 -0.07 -0.11 -0.07 0.11 0.01 -0.01 -0.01 -0.08 13 1 0.48 0.01 -0.15 -0.03 -0.19 0.03 0.33 -0.06 -0.10 14 1 -0.18 0.04 0.22 0.25 -0.17 -0.01 -0.08 -0.03 0.19 15 1 0.19 0.07 0.09 -0.48 -0.01 0.21 -0.05 0.06 0.16 16 8 -0.01 0.00 0.05 -0.01 0.01 0.08 0.10 -0.03 -0.04 17 8 -0.02 0.00 -0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.02 18 1 0.03 0.02 0.00 -0.05 -0.04 0.01 -0.01 -0.02 0.00 19 8 0.07 0.03 0.01 -0.13 0.00 0.02 -0.04 0.01 0.02 20 8 -0.03 -0.03 -0.01 0.04 0.03 0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1163.7861 1181.1459 1226.3380 Red. masses -- 1.6399 3.3592 1.6185 Frc consts -- 1.3086 2.7612 1.4341 IR Inten -- 8.2614 38.6821 13.5077 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.02 -0.16 0.08 -0.02 -0.06 -0.03 -0.01 2 1 0.08 -0.05 0.25 -0.05 -0.14 -0.53 -0.09 0.06 -0.24 3 1 -0.13 -0.07 -0.09 0.16 -0.07 0.29 0.07 0.09 0.01 4 1 -0.17 0.00 -0.04 0.06 0.00 -0.45 0.12 -0.01 0.01 5 6 -0.11 -0.04 0.03 0.21 -0.18 0.10 0.08 0.03 0.05 6 1 -0.12 -0.04 0.14 0.14 -0.04 0.24 0.22 -0.26 0.15 7 6 0.11 0.03 0.05 0.21 0.02 -0.05 -0.15 0.05 0.02 8 1 0.64 0.26 -0.07 0.07 -0.09 -0.05 0.69 0.32 -0.12 9 6 -0.05 0.02 -0.10 -0.03 -0.01 0.00 0.01 -0.06 -0.02 10 1 -0.20 -0.31 -0.05 -0.12 -0.05 0.02 0.07 0.03 -0.04 11 1 -0.03 0.11 0.14 -0.18 -0.06 0.01 0.16 -0.01 -0.05 12 6 0.02 -0.03 0.05 0.00 -0.03 -0.02 0.00 0.05 0.02 13 1 -0.19 0.09 0.05 0.06 0.01 -0.02 -0.06 -0.08 0.03 14 1 -0.04 0.07 -0.13 -0.06 0.01 0.04 0.16 -0.06 -0.08 15 1 0.15 -0.05 -0.16 0.08 0.01 -0.01 -0.15 -0.03 0.00 16 8 0.04 0.01 -0.02 -0.10 0.08 0.00 -0.02 0.00 -0.01 17 8 -0.01 -0.02 0.00 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 18 1 -0.02 0.01 0.01 -0.08 -0.06 0.00 0.07 0.08 0.01 19 8 -0.05 0.00 0.01 -0.12 0.03 0.02 0.05 -0.02 -0.01 20 8 0.01 0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1264.5777 1305.4510 1346.2565 Red. masses -- 2.7810 1.3630 1.2312 Frc consts -- 2.6203 1.3686 1.3147 IR Inten -- 36.5168 9.1878 4.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 2 1 0.07 -0.09 0.10 0.01 -0.01 0.01 0.03 -0.06 -0.02 3 1 -0.04 -0.12 0.03 -0.01 -0.02 0.00 -0.02 -0.05 0.03 4 1 -0.11 0.02 -0.07 -0.01 0.00 -0.01 0.02 0.01 -0.03 5 6 -0.04 -0.10 0.04 -0.01 -0.02 0.02 0.02 -0.07 -0.02 6 1 -0.14 0.09 0.05 0.00 -0.03 0.04 -0.35 0.67 0.24 7 6 0.02 0.30 0.08 -0.01 0.12 -0.02 -0.03 -0.04 -0.01 8 1 -0.28 -0.12 0.23 -0.15 -0.06 0.04 0.09 0.02 0.00 9 6 -0.01 -0.14 0.00 -0.05 -0.03 -0.03 -0.09 -0.03 0.01 10 1 -0.58 -0.06 0.06 0.64 0.17 -0.11 0.33 0.10 -0.04 11 1 0.17 -0.11 -0.11 -0.55 -0.17 0.09 0.39 0.12 -0.07 12 6 0.01 0.08 -0.06 0.04 -0.02 0.08 0.01 0.04 0.01 13 1 0.09 -0.22 -0.04 -0.23 0.06 0.09 0.01 -0.08 0.02 14 1 0.14 -0.10 0.11 0.01 0.06 -0.14 0.14 -0.05 -0.07 15 1 -0.30 0.01 0.14 0.09 -0.10 -0.18 -0.03 -0.01 -0.06 16 8 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.03 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 1 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.00 19 8 0.06 -0.08 -0.04 0.03 -0.03 -0.01 0.00 0.01 0.00 20 8 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1375.5237 1409.9974 1418.8252 Red. masses -- 1.3387 1.3451 1.1445 Frc consts -- 1.4924 1.5756 1.3574 IR Inten -- 7.6473 7.3064 52.8626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.01 0.05 0.01 0.07 -0.02 0.01 -0.04 2 1 -0.02 -0.07 0.08 0.04 0.04 -0.31 0.00 -0.04 0.16 3 1 0.18 -0.01 0.18 -0.29 0.07 -0.24 0.12 -0.08 0.13 4 1 0.20 0.04 0.17 -0.14 -0.08 -0.32 0.03 0.05 0.16 5 6 0.01 0.00 -0.11 0.02 -0.04 0.04 0.00 0.00 0.01 6 1 -0.12 0.18 0.73 -0.19 0.41 -0.25 0.01 -0.02 -0.03 7 6 -0.05 0.01 0.02 -0.08 0.00 -0.01 0.03 -0.01 -0.01 8 1 0.00 0.06 0.00 0.12 0.02 0.00 -0.04 -0.03 0.00 9 6 0.09 0.03 -0.01 0.10 0.02 -0.01 -0.02 0.00 0.01 10 1 -0.24 -0.06 0.03 -0.20 0.04 0.02 0.08 0.01 -0.01 11 1 -0.36 -0.11 0.05 -0.35 -0.10 0.12 0.06 0.02 -0.03 12 6 0.00 -0.03 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 13 1 -0.04 0.11 -0.01 0.05 0.07 -0.01 0.00 0.00 0.00 14 1 -0.11 0.04 0.04 -0.03 -0.02 -0.01 0.01 0.00 -0.01 15 1 0.02 0.02 0.08 0.09 0.04 0.02 -0.01 -0.01 -0.01 16 8 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.00 0.25 0.20 0.02 0.73 0.59 0.07 19 8 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 0.00 -0.04 20 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.04 37 38 39 A A A Frequencies -- 1425.6352 1431.9951 1482.2032 Red. masses -- 1.4450 1.2219 1.0654 Frc consts -- 1.7303 1.4762 1.3791 IR Inten -- 17.0975 1.9283 6.2347 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.12 0.00 0.00 -0.02 0.00 -0.03 -0.01 2 1 -0.03 0.10 -0.36 0.00 -0.02 0.05 -0.14 0.27 0.22 3 1 -0.22 0.28 -0.27 0.03 -0.09 0.07 0.27 0.24 0.05 4 1 0.01 -0.13 -0.37 -0.01 0.03 0.12 -0.11 -0.06 -0.18 5 6 -0.04 0.04 -0.10 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.09 -0.29 0.47 0.02 -0.04 0.02 -0.01 0.01 0.02 7 6 0.07 0.02 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 8 1 -0.16 -0.01 0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 9 6 -0.05 -0.01 0.00 0.02 0.00 -0.01 0.01 -0.05 -0.04 10 1 0.08 -0.03 -0.01 -0.04 -0.02 0.00 -0.16 0.54 -0.04 11 1 0.17 0.05 -0.06 -0.06 -0.03 0.01 0.05 0.19 0.54 12 6 -0.01 0.02 0.01 -0.12 0.02 0.05 0.00 0.00 0.01 13 1 0.06 -0.09 0.01 0.56 -0.03 -0.01 0.07 -0.06 0.00 14 1 0.08 -0.05 -0.01 0.37 -0.29 -0.31 -0.05 0.05 -0.03 15 1 0.05 0.00 -0.08 0.45 0.13 -0.30 -0.04 -0.05 -0.10 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.18 0.15 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.6364 1503.1028 1508.2971 Red. masses -- 1.0514 1.0380 1.0546 Frc consts -- 1.3802 1.3818 1.4135 IR Inten -- 4.4859 6.7033 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.00 2 1 -0.07 0.08 0.38 -0.10 0.21 0.11 0.21 -0.54 0.11 3 1 0.27 0.49 -0.08 0.16 0.10 0.05 -0.17 0.14 -0.19 4 1 0.21 -0.08 -0.37 -0.13 -0.04 -0.08 0.59 0.05 -0.05 5 6 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.01 0.02 6 1 -0.05 0.07 -0.10 -0.02 0.03 -0.01 0.01 -0.04 -0.07 7 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 8 1 0.01 -0.02 0.02 0.03 0.01 0.00 0.01 -0.01 0.00 9 6 0.00 0.02 0.02 0.00 0.02 -0.01 0.00 -0.02 -0.02 10 1 0.06 -0.26 0.03 0.07 -0.09 -0.01 -0.04 0.22 -0.03 11 1 -0.01 -0.10 -0.27 -0.06 -0.02 -0.06 0.02 0.08 0.22 12 6 -0.01 -0.02 0.01 -0.01 0.02 -0.04 -0.01 0.00 -0.01 13 1 0.11 0.25 -0.02 -0.39 -0.21 0.02 -0.12 0.01 0.00 14 1 0.04 0.02 -0.23 0.21 -0.33 0.50 0.10 -0.13 0.12 15 1 -0.06 0.02 0.14 0.41 0.25 0.09 0.15 0.11 0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 43 44 45 A A A Frequencies -- 1512.9533 1778.0811 3035.6739 Red. masses -- 1.0598 1.0442 1.0659 Frc consts -- 1.4293 1.9450 5.7874 IR Inten -- 4.5666 7.7391 17.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.09 -0.13 0.00 0.00 -0.01 -0.02 -0.01 0.00 3 1 -0.04 -0.14 0.04 0.00 -0.01 0.01 0.01 -0.01 -0.01 4 1 -0.16 0.00 0.08 0.00 0.00 0.01 0.00 0.01 0.00 5 6 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 6 1 0.02 -0.04 0.04 0.02 -0.04 0.02 0.01 0.00 0.00 7 6 0.01 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.00 8 1 -0.02 -0.01 0.01 0.37 -0.53 0.76 0.00 0.00 0.00 9 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.07 10 1 0.02 0.13 -0.03 0.01 0.00 0.00 0.10 0.05 0.92 11 1 0.09 0.05 0.11 0.00 0.00 0.00 -0.12 0.30 -0.13 12 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.11 0.60 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.05 14 1 0.23 -0.16 -0.23 -0.01 0.00 0.00 -0.03 -0.04 -0.01 15 1 0.05 0.22 0.56 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.1265 3066.4526 3093.8063 Red. masses -- 1.0353 1.0362 1.0951 Frc consts -- 5.7270 5.7409 6.1756 IR Inten -- 10.6274 21.8423 8.6974 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.50 -0.22 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 3 1 0.34 -0.26 -0.42 0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.04 0.56 -0.11 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.05 10 1 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.03 -0.04 -0.32 11 1 0.00 -0.01 0.00 -0.01 0.03 -0.01 -0.31 0.82 -0.29 12 6 0.00 0.00 0.00 0.04 0.00 -0.02 -0.01 0.01 -0.01 13 1 0.00 0.00 -0.01 0.06 0.04 0.60 0.01 0.01 0.07 14 1 0.01 0.01 0.00 -0.39 -0.47 -0.14 0.00 0.00 -0.01 15 1 0.00 -0.01 0.00 -0.18 0.42 -0.17 0.06 -0.14 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 49 50 51 A A A Frequencies -- 3096.6365 3139.0537 3141.3556 Red. masses -- 1.0848 1.1031 1.1019 Frc consts -- 6.1286 6.4042 6.4068 IR Inten -- 6.9162 17.7344 8.9226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 -0.03 2 1 -0.13 -0.06 0.00 0.00 0.00 0.00 -0.09 -0.06 -0.01 3 1 -0.03 0.03 0.04 0.01 -0.01 -0.02 -0.41 0.30 0.52 4 1 0.01 -0.07 0.01 0.00 -0.03 0.01 -0.04 0.66 -0.14 5 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.88 0.43 0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.01 0.01 0.08 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.05 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.06 0.04 0.70 0.00 0.00 0.02 14 1 0.00 0.00 0.00 0.44 0.52 0.14 0.02 0.02 0.01 15 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 52 53 54 A A A Frequencies -- 3149.4136 3151.5046 3807.6906 Red. masses -- 1.1026 1.1017 1.0684 Frc consts -- 6.4437 6.4467 9.1266 IR Inten -- 22.5574 11.2423 47.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 2 1 0.70 0.31 0.02 -0.25 -0.11 -0.01 0.00 0.00 0.00 3 1 0.15 -0.14 -0.21 -0.05 0.05 0.07 0.00 0.00 0.00 4 1 -0.04 0.42 -0.08 0.02 -0.15 0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.15 0.07 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.00 0.00 0.00 11 1 -0.02 0.04 -0.01 -0.05 0.13 -0.05 0.00 0.00 0.00 12 6 0.00 -0.03 0.02 0.01 -0.07 0.04 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.11 -0.03 -0.04 -0.32 0.00 0.00 0.00 14 1 0.07 0.08 0.03 0.20 0.23 0.08 0.00 0.00 0.00 15 1 -0.11 0.25 -0.10 -0.31 0.69 -0.27 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.26 -0.95 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 0.01 -0.02 0.06 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1046.683591319.108911520.43944 X 0.99123 0.12984 0.02439 Y -0.12508 0.98176 -0.14322 Z -0.04254 0.13892 0.98939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08275 0.06566 0.05697 Rotational constants (GHZ): 1.72425 1.36815 1.18699 1 imaginary frequencies ignored. Zero-point vibrational energy 421378.5 (Joules/Mol) 100.71187 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.30 148.27 208.63 251.60 292.17 (Kelvin) 301.39 337.26 347.78 388.10 405.45 544.50 589.52 683.31 813.87 869.26 966.63 1086.81 1201.31 1297.15 1371.26 1430.31 1487.01 1510.55 1555.52 1567.17 1630.76 1674.43 1699.40 1764.42 1819.44 1878.25 1936.96 1979.07 2028.67 2041.37 2051.17 2060.32 2132.56 2147.57 2162.63 2170.10 2176.80 2558.26 4367.65 4408.59 4411.94 4451.29 4455.36 4516.39 4519.70 4531.30 4534.31 5478.41 Zero-point correction= 0.160495 (Hartree/Particle) Thermal correction to Energy= 0.171008 Thermal correction to Enthalpy= 0.171952 Thermal correction to Gibbs Free Energy= 0.124508 Sum of electronic and zero-point Energies= -497.651775 Sum of electronic and thermal Energies= -497.641261 Sum of electronic and thermal Enthalpies= -497.640317 Sum of electronic and thermal Free Energies= -497.687762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.309 37.725 99.855 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.130 Vibrational 105.532 31.763 28.733 Vibration 1 0.600 1.961 3.837 Vibration 2 0.605 1.947 3.396 Vibration 3 0.616 1.908 2.737 Vibration 4 0.627 1.873 2.383 Vibration 5 0.639 1.836 2.105 Vibration 6 0.642 1.826 2.048 Vibration 7 0.654 1.788 1.845 Vibration 8 0.658 1.776 1.790 Vibration 9 0.674 1.729 1.598 Vibration 10 0.681 1.707 1.523 Vibration 11 0.749 1.516 1.045 Vibration 12 0.774 1.449 0.928 Vibration 13 0.832 1.306 0.724 Vibration 14 0.922 1.106 0.513 Vibration 15 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.537819D-57 -57.269364 -131.867584 Total V=0 0.357157D+17 16.552859 38.114367 Vib (Bot) 0.840338D-71 -71.075546 -163.657493 Vib (Bot) 1 0.250384D+01 0.398606 0.917824 Vib (Bot) 2 0.199035D+01 0.298928 0.688308 Vib (Bot) 3 0.140033D+01 0.146231 0.336710 Vib (Bot) 4 0.115059D+01 0.060921 0.140277 Vib (Bot) 5 0.980759D+00 -0.008438 -0.019429 Vib (Bot) 6 0.948368D+00 -0.023023 -0.053013 Vib (Bot) 7 0.838592D+00 -0.076449 -0.176031 Vib (Bot) 8 0.810547D+00 -0.091222 -0.210046 Vib (Bot) 9 0.716567D+00 -0.144743 -0.333283 Vib (Bot) 10 0.681604D+00 -0.166468 -0.383306 Vib (Bot) 11 0.478271D+00 -0.320326 -0.737578 Vib (Bot) 12 0.431875D+00 -0.364642 -0.839620 Vib (Bot) 13 0.353685D+00 -0.451384 -1.039349 Vib (Bot) 14 0.273241D+00 -0.563455 -1.297402 Vib (Bot) 15 0.246089D+00 -0.608908 -1.402062 Vib (V=0) 0.558055D+03 2.746677 6.324458 Vib (V=0) 1 0.305327D+01 0.484765 1.116213 Vib (V=0) 2 0.255219D+01 0.406913 0.936951 Vib (V=0) 3 0.198692D+01 0.298181 0.686586 Vib (V=0) 4 0.175454D+01 0.244162 0.562205 Vib (V=0) 5 0.160086D+01 0.204353 0.470540 Vib (V=0) 6 0.157210D+01 0.196481 0.452413 Vib (V=0) 7 0.147634D+01 0.169186 0.389565 Vib (V=0) 8 0.145236D+01 0.162074 0.373189 Vib (V=0) 9 0.137377D+01 0.137913 0.317557 Vib (V=0) 10 0.134533D+01 0.128829 0.296640 Vib (V=0) 11 0.119191D+01 0.076244 0.175559 Vib (V=0) 12 0.116069D+01 0.064718 0.149018 Vib (V=0) 13 0.111245D+01 0.046280 0.106563 Vib (V=0) 14 0.106979D+01 0.029298 0.067462 Vib (V=0) 15 0.105728D+01 0.024190 0.055699 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.518656D+06 5.714879 13.158995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001720 -0.000000591 -0.000001729 2 1 -0.000000833 -0.000001772 -0.000000152 3 1 -0.000000988 -0.000000712 -0.000000680 4 1 -0.000002374 -0.000001044 -0.000001516 5 6 -0.000002255 -0.000000075 0.000001673 6 1 -0.000001708 0.000001744 -0.000001607 7 6 0.000000786 0.000000775 0.000000168 8 1 -0.000000093 -0.000000234 -0.000001356 9 6 0.000001343 -0.000000513 0.000000953 10 1 0.000001448 -0.000001886 0.000000879 11 1 0.000002080 -0.000000022 0.000001962 12 6 0.000001879 -0.000001320 0.000000732 13 1 0.000001298 -0.000000986 0.000000970 14 1 0.000001531 -0.000002057 0.000001212 15 1 -0.000000707 -0.000002219 0.000001520 16 8 -0.000001018 -0.000000419 -0.000001021 17 8 -0.000000587 0.000002501 -0.000001927 18 1 0.000000536 0.000003650 -0.000000337 19 8 0.000001410 0.000003075 -0.000000182 20 8 -0.000000026 0.000002106 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003650 RMS 0.000001448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001953 RMS 0.000000520 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 --- -0.09608 0.00176 0.00197 0.00283 0.00358 Eigenvalues --- 0.00657 0.01153 0.01440 0.03045 0.03315 Eigenvalues --- 0.03389 0.03787 0.03905 0.04343 0.04534 Eigenvalues --- 0.04552 0.04580 0.05262 0.06212 0.07217 Eigenvalues --- 0.07329 0.10320 0.11343 0.12009 0.12341 Eigenvalues --- 0.12414 0.13178 0.14985 0.15323 0.16088 Eigenvalues --- 0.16274 0.18084 0.19492 0.21578 0.22545 Eigenvalues --- 0.25900 0.28288 0.28966 0.29626 0.30853 Eigenvalues --- 0.31986 0.32491 0.33206 0.34105 0.34237 Eigenvalues --- 0.34324 0.34388 0.34497 0.35015 0.35069 Eigenvalues --- 0.35140 0.35534 0.49086 0.51991 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.75129 -0.57191 -0.16858 0.10295 -0.09167 A33 A19 D27 D25 R6 1 -0.07360 -0.07355 0.06450 0.06129 0.06054 Angle between quadratic step and forces= 72.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 R2 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R3 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R4 2.85394 0.00000 0.00000 0.00000 0.00000 2.85393 R5 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R6 2.93610 0.00000 0.00000 0.00000 0.00000 2.93610 R7 2.67681 0.00000 0.00000 0.00001 0.00001 2.67682 R8 2.51460 0.00000 0.00000 -0.00001 -0.00001 2.51459 R9 2.85070 0.00000 0.00000 0.00000 0.00000 2.85070 R10 2.60073 0.00000 0.00000 0.00000 0.00000 2.60074 R11 2.37893 0.00000 0.00000 0.00001 0.00001 2.37894 R12 2.06872 0.00000 0.00000 0.00000 0.00000 2.06873 R13 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 R14 2.88368 0.00000 0.00000 0.00000 0.00000 2.88368 R15 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 R16 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R17 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R18 2.63189 0.00000 0.00000 0.00000 0.00000 2.63189 R19 1.82223 0.00000 0.00000 0.00000 0.00000 1.82223 R20 2.68566 0.00000 0.00000 0.00000 0.00000 2.68566 A1 1.89907 0.00000 0.00000 0.00000 0.00000 1.89907 A2 1.89520 0.00000 0.00000 0.00000 0.00000 1.89520 A3 1.95060 0.00000 0.00000 0.00000 0.00000 1.95060 A4 1.88820 0.00000 0.00000 0.00000 0.00000 1.88820 A5 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A6 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A7 1.94054 0.00000 0.00000 0.00001 0.00001 1.94055 A8 2.03350 0.00000 0.00000 0.00000 0.00000 2.03350 A9 1.91007 0.00000 0.00000 0.00000 0.00000 1.91007 A10 1.86538 0.00000 0.00000 0.00000 0.00000 1.86538 A11 1.91714 0.00000 0.00000 0.00000 0.00000 1.91714 A12 1.78998 0.00000 0.00000 -0.00001 -0.00001 1.78997 A13 1.51331 0.00000 0.00000 0.00000 0.00000 1.51331 A14 2.09118 0.00000 0.00000 -0.00001 -0.00001 2.09117 A15 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 A16 1.94760 0.00000 0.00000 0.00001 0.00001 1.94761 A17 1.98661 0.00000 0.00000 0.00000 0.00000 1.98661 A18 1.86558 0.00000 0.00000 -0.00001 -0.00001 1.86558 A19 2.33845 0.00000 0.00000 0.00000 0.00000 2.33845 A20 1.89318 0.00000 0.00000 -0.00001 -0.00001 1.89317 A21 1.87453 0.00000 0.00000 0.00000 0.00000 1.87453 A22 1.99839 0.00000 0.00000 0.00000 0.00000 1.99840 A23 1.85487 0.00000 0.00000 0.00000 0.00000 1.85487 A24 1.92138 0.00000 0.00000 -0.00001 -0.00001 1.92137 A25 1.91554 0.00000 0.00000 0.00001 0.00001 1.91555 A26 1.93593 0.00000 0.00000 0.00001 0.00001 1.93594 A27 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A28 1.95552 0.00000 0.00000 -0.00001 -0.00001 1.95550 A29 1.89248 0.00000 0.00000 0.00000 0.00000 1.89249 A30 1.87162 0.00000 0.00000 0.00000 0.00000 1.87162 A31 1.89208 0.00000 0.00000 0.00000 0.00000 1.89208 A32 1.82476 0.00000 0.00000 0.00000 0.00000 1.82476 A33 1.62335 0.00000 0.00000 0.00000 0.00000 1.62335 A34 1.94945 0.00000 0.00000 0.00000 0.00000 1.94945 A35 1.77632 0.00000 0.00000 0.00000 0.00000 1.77632 D1 3.10449 0.00000 0.00000 0.00002 0.00002 3.10451 D2 -1.03592 0.00000 0.00000 0.00003 0.00003 -1.03589 D3 0.98349 0.00000 0.00000 0.00002 0.00002 0.98351 D4 -1.07395 0.00000 0.00000 0.00002 0.00002 -1.07394 D5 1.06882 0.00000 0.00000 0.00002 0.00002 1.06885 D6 3.08823 0.00000 0.00000 0.00001 0.00001 3.08825 D7 0.99804 0.00000 0.00000 0.00002 0.00002 0.99806 D8 3.14082 0.00000 0.00000 0.00003 0.00003 3.14085 D9 -1.12296 0.00000 0.00000 0.00002 0.00002 -1.12294 D10 2.62317 0.00000 0.00000 0.00000 0.00000 2.62317 D11 0.64978 0.00000 0.00000 -0.00001 -0.00001 0.64977 D12 -1.65073 0.00000 0.00000 0.00001 0.00001 -1.65073 D13 -1.47861 0.00000 0.00000 0.00001 0.00001 -1.47860 D14 2.83119 0.00000 0.00000 0.00000 0.00000 2.83118 D15 0.53068 0.00000 0.00000 0.00002 0.00002 0.53069 D16 0.53782 0.00000 0.00000 0.00001 0.00001 0.53783 D17 -1.43557 0.00000 0.00000 0.00000 0.00000 -1.43558 D18 2.54710 0.00000 0.00000 0.00001 0.00001 2.54712 D19 -2.96462 0.00000 0.00000 0.00001 0.00001 -2.96461 D20 1.18352 0.00000 0.00000 0.00000 0.00000 1.18352 D21 -0.79512 0.00000 0.00000 0.00000 0.00000 -0.79512 D22 -0.17957 0.00000 0.00000 -0.00002 -0.00002 -0.17959 D23 1.92972 0.00000 0.00000 -0.00003 -0.00003 1.92969 D24 -2.24015 0.00000 0.00000 -0.00003 -0.00003 -2.24019 D25 -1.06055 0.00000 0.00000 -0.00003 -0.00003 -1.06058 D26 -3.05859 0.00000 0.00000 -0.00003 -0.00003 -3.05862 D27 1.09279 0.00000 0.00000 -0.00004 -0.00004 1.09275 D28 -2.78753 0.00000 0.00000 -0.00004 -0.00004 -2.78757 D29 1.49761 0.00000 0.00000 -0.00003 -0.00003 1.49758 D30 -0.63419 0.00000 0.00000 -0.00005 -0.00005 -0.63424 D31 1.31329 0.00000 0.00000 -0.00004 -0.00004 1.31325 D32 -0.68474 0.00000 0.00000 -0.00004 -0.00004 -0.68478 D33 -2.81655 0.00000 0.00000 -0.00005 -0.00005 -2.81661 D34 -0.78933 0.00000 0.00000 0.00005 0.00005 -0.78928 D35 0.93591 0.00000 0.00000 0.00006 0.00006 0.93597 D36 3.09439 0.00000 0.00000 0.00007 0.00007 3.09445 D37 -0.27457 0.00000 0.00000 0.00002 0.00002 -0.27455 D38 1.01031 0.00000 0.00000 -0.00010 -0.00010 1.01021 D39 3.10039 0.00000 0.00000 -0.00010 -0.00010 3.10030 D40 -1.08064 0.00000 0.00000 -0.00010 -0.00010 -1.08075 D41 -3.13476 0.00000 0.00000 -0.00011 -0.00011 -3.13487 D42 -1.04468 0.00000 0.00000 -0.00011 -0.00011 -1.04478 D43 1.05747 0.00000 0.00000 -0.00011 -0.00011 1.05736 D44 -1.09900 0.00000 0.00000 -0.00011 -0.00011 -1.09911 D45 0.99108 0.00000 0.00000 -0.00011 -0.00011 0.99097 D46 3.09323 0.00000 0.00000 -0.00011 -0.00011 3.09312 D47 0.61963 0.00000 0.00000 -0.00001 -0.00001 0.61962 D48 -1.58927 0.00000 0.00000 -0.00004 -0.00004 -1.58932 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.008402D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5102 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5537 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4165 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3307 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5085 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3762 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2589 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0947 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(9,12) 1.526 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0877 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3927 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9643 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4212 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5872 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.761 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1856 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4311 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9883 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.185 -DE/DX = 0.0 ! ! A8 A(1,5,7) 116.511 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.4391 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8782 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.8442 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.5583 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.7062 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.816 -DE/DX = 0.0 ! ! A15 A(5,7,19) 116.9268 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.5892 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.8245 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.8901 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.9833 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.4711 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.4026 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.4995 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.2762 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0867 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.7523 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.9205 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.686 -DE/DX = 0.0 ! ! A28 A(9,12,15) 112.0428 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.4313 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.236 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.4082 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.5508 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.0112 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.6954 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.7757 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.874 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.3538 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 56.3498 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.533 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.2392 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 176.9428 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.1834 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 179.9556 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.3408 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.2964 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 37.2295 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -94.58 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -84.7181 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 162.215 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 30.4055 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 30.8147 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -82.2522 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 145.9383 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.8601 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 67.8105 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -45.5569 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -10.2885 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 110.5647 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -128.3514 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -60.7651 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -175.2443 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 62.6121 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -159.7139 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 85.8069 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -36.3367 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 75.2462 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -39.233 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -161.3766 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -45.2252 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 53.6238 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 177.2952 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -15.7319 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.8866 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.6395 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.9163 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.6084 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.8555 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.5887 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.9682 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 56.7848 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.2289 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.502 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:51:16 2017.