Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343579/Gau-21561.inp" -scrdir="/scratch/7343579/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21566. 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=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts03.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 -0.69889 2.19229 0.49381 1 -0.52856 1.91026 1.53762 1 0.0936 2.87692 0.17635 1 -1.65326 2.72445 0.43075 6 -0.7389 0.96606 -0.40871 1 -0.90647 1.25908 -1.45384 6 0.47159 0.01441 -0.32123 1 0.49031 -0.64821 -1.19093 6 1.83244 0.68309 -0.14669 1 1.85839 1.20273 0.81882 1 1.92898 1.45659 -0.92163 6 3.00047 -0.30511 -0.24537 1 3.02703 -0.79264 -1.2276 1 3.95531 0.21237 -0.10114 1 2.9199 -1.0866 0.517 8 -1.93227 0.24826 0.04741 8 -2.11848 -0.93431 -0.64225 1 -1.28467 -1.66905 -0.15459 8 0.23417 -0.85558 0.8388 8 -0.32102 -2.05216 0.42332 Add virtual bond connecting atoms O17 and H18 Dist= 2.29D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5231 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5423 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4654 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5263 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4693 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0992 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5332 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3816 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2136 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1872 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.383 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9739 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4154 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2059 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0928 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5373 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5361 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.676 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.267 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 103.3748 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7765 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.6156 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.6191 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.013 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.8466 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.4578 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9475 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 105.7762 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.2517 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.2292 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.818 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9252 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5682 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.1217 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9553 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2578 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5524 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0528 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8617 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9444 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0379 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.9417 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.0038 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.5606 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 109.8754 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.1214 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.793 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -53.669 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.2327 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.6099 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 67.5141 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.5842 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 60.3909 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -173.4851 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.5835 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -163.3387 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -37.8964 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 82.4997 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -36.7643 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 88.6779 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -150.9259 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 80.6549 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -153.9028 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -33.5067 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -178.3307 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 64.5222 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -54.2665 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 64.3803 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -51.045 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -172.724 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -170.144 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 74.4307 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -47.2483 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -55.0412 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -170.4665 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 67.8545 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 96.7135 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -20.3053 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -138.1103 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.9512 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -179.2242 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -59.3125 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.6512 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -56.8266 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 63.0851 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.5143 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 60.3103 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -179.778 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 75.7829 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -19.9786 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 1.4048 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -56.4625 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 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 -0.698892 2.192287 0.493807 2 1 0 -0.528555 1.910256 1.537621 3 1 0 0.093604 2.876921 0.176354 4 1 0 -1.653255 2.724451 0.430752 5 6 0 -0.738904 0.966055 -0.408705 6 1 0 -0.906472 1.259081 -1.453839 7 6 0 0.471586 0.014412 -0.321230 8 1 0 0.490313 -0.648214 -1.190926 9 6 0 1.832437 0.683093 -0.146687 10 1 0 1.858393 1.202734 0.818816 11 1 0 1.928980 1.456592 -0.921632 12 6 0 3.000472 -0.305107 -0.245368 13 1 0 3.027030 -0.792641 -1.227596 14 1 0 3.955314 0.212370 -0.101136 15 1 0 2.919900 -1.086596 0.517000 16 8 0 -1.932267 0.248258 0.047408 17 8 0 -2.118481 -0.934313 -0.642249 18 1 0 -1.284665 -1.669051 -0.154585 19 8 0 0.234167 -0.855579 0.838803 20 8 0 -0.321016 -2.052159 0.423322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094579 0.000000 3 H 1.094326 1.781733 0.000000 4 H 1.094524 1.775675 1.771858 0.000000 5 C 1.523080 2.173464 2.164895 2.152367 0.000000 6 H 2.169629 3.084750 2.505012 2.501335 1.098293 7 C 2.603352 2.837223 2.929918 3.524874 1.542259 8 H 3.510125 3.876703 3.801764 4.312724 2.174559 9 C 3.015879 3.149144 2.817938 4.080518 2.600099 10 H 2.761259 2.591291 2.515977 3.846802 2.882495 11 H 3.074155 3.506168 2.567394 4.033462 2.760675 12 C 4.524229 4.532209 4.330477 5.593973 3.952906 13 H 5.074989 5.253024 4.903239 6.084827 4.236255 14 H 5.092707 5.066895 4.699961 6.168428 4.764276 15 H 4.883366 4.681307 4.879903 5.953593 4.296179 16 O 2.345151 2.636926 3.321242 2.521177 1.465396 17 O 3.616833 3.920621 4.482068 3.841135 2.359910 18 H 3.958974 4.030720 4.761828 4.447622 2.703001 19 O 3.206105 2.952954 3.793435 4.067614 2.412777 20 O 4.261817 4.121343 4.952649 4.958923 3.158562 6 7 8 9 10 6 H 0.000000 7 C 2.175097 0.000000 8 H 2.378635 1.093524 0.000000 9 C 3.089018 1.526275 2.159655 0.000000 10 H 3.579471 2.152916 3.055604 1.096766 0.000000 11 H 2.891720 2.136437 2.563687 1.099164 1.760280 12 C 4.378504 2.550120 2.704201 1.533161 2.170349 13 H 4.442205 2.828980 2.541090 2.184767 3.087885 14 H 5.153870 3.496282 3.732892 2.174917 2.494837 15 H 4.901788 2.812310 3.002013 2.180563 2.541441 16 O 2.080327 2.443172 2.864616 3.794700 3.984369 17 O 2.634126 2.776973 2.681176 4.297829 4.745230 18 H 3.225686 2.438490 2.294920 3.904993 4.367319 19 O 3.321002 1.469329 2.056310 2.427585 2.622053 20 O 3.851078 2.335228 2.288037 3.527588 3.937076 11 12 13 14 15 11 H 0.000000 12 C 2.170026 0.000000 13 H 2.521582 1.096889 0.000000 14 H 2.515419 1.095586 1.772194 0.000000 15 H 3.085351 1.094725 1.772428 1.772424 0.000000 16 O 4.160329 4.972308 5.225297 5.889564 5.054293 17 O 4.709185 5.172726 5.180636 6.204730 5.172266 18 H 4.548134 4.497887 4.528815 5.567763 4.297516 19 O 3.364173 3.021736 3.474773 3.983834 2.714791 20 O 4.379808 3.812036 3.939712 4.867252 3.382990 16 17 18 19 20 16 O 0.000000 17 O 1.381585 0.000000 18 H 2.033781 1.213633 0.000000 19 O 2.556990 2.781127 1.988821 0.000000 20 O 2.833612 2.369789 1.187168 1.382988 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 -0.698892 2.192287 0.493807 2 1 0 -0.528555 1.910256 1.537621 3 1 0 0.093604 2.876921 0.176354 4 1 0 -1.653255 2.724451 0.430752 5 6 0 -0.738904 0.966055 -0.408705 6 1 0 -0.906472 1.259081 -1.453839 7 6 0 0.471586 0.014412 -0.321230 8 1 0 0.490313 -0.648214 -1.190926 9 6 0 1.832437 0.683093 -0.146687 10 1 0 1.858393 1.202734 0.818816 11 1 0 1.928980 1.456592 -0.921632 12 6 0 3.000472 -0.305107 -0.245368 13 1 0 3.027030 -0.792641 -1.227596 14 1 0 3.955314 0.212371 -0.101136 15 1 0 2.919900 -1.086596 0.517000 16 8 0 -1.932267 0.248258 0.047408 17 8 0 -2.118481 -0.934313 -0.642249 18 1 0 -1.284665 -1.669051 -0.154585 19 8 0 0.234167 -0.855579 0.838803 20 8 0 -0.321016 -2.052159 0.423322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1389987 1.3273778 0.9316434 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 515.2411655350 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 = 515.2291058371 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.829522982 A.U. after 22 cycles NFock= 22 Conv=0.94D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 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 0.95837666D+02 **** Warning!!: The largest beta MO coefficient is 0.78331250D+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= 1.86D-01 1.20D-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= 7.08D-03 2.03D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-04 3.72D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.28D-06 3.26D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.53D-08 2.92D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-09 3.30D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-11 3.39D-07. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-13 2.91D-08. 23 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-14 8.50D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-14 6.20D-09. 14 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.78D-14 9.69D-09. 12 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 4.57D-09. 12 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-14 7.01D-09. 12 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-14 7.35D-09. 10 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 5.07D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 8.85D-15 4.31D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 5.56D-15 3.56D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.20D-15 4.12D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 5.34D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 6.92D-15 3.67D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-14 9.12D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-14 5.31D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-14 6.03D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 5.35D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 5.53D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 6.46D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 5.09D-09. 4 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-14 6.88D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 4.70D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-15 2.17D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-14 7.68D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 8.90D-15 5.64D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-14 6.93D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 6.23D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 8.06D-15 5.10D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 7.53D-15 4.96D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 9.94D-15 6.07D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 6.81D-15 4.37D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-14 7.02D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 6.54D-15 3.68D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-14 6.06D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 4.29D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 5.83D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-14 6.29D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 5.42D-15 4.40D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 5.87D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 5.48D-15 2.94D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 9.83D-15 4.57D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-14 8.41D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 9.30D-15 4.61D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 5.55D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-14 7.04D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 7.79D-15 3.60D-09. 3 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.26D-09. 3 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.14D-09. 2 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 8.18D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 681 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 -- -19.35605 -19.35331 -19.32785 -19.32296 -10.37092 Alpha occ. eigenvalues -- -10.36738 -10.31259 -10.30072 -10.29037 -1.27896 Alpha occ. eigenvalues -- -1.24830 -1.03406 -0.97789 -0.90407 -0.86065 Alpha occ. eigenvalues -- -0.79991 -0.73612 -0.68889 -0.67066 -0.61719 Alpha occ. eigenvalues -- -0.60386 -0.57573 -0.56758 -0.54267 -0.53909 Alpha occ. eigenvalues -- -0.51927 -0.50678 -0.49897 -0.48257 -0.47308 Alpha occ. eigenvalues -- -0.46087 -0.44928 -0.43567 -0.40500 -0.38513 Alpha occ. eigenvalues -- -0.37225 -0.35914 Alpha virt. eigenvalues -- 0.02440 0.03293 0.03502 0.04387 0.05366 Alpha virt. eigenvalues -- 0.05426 0.05987 0.06297 0.06485 0.07923 Alpha virt. eigenvalues -- 0.08252 0.09355 0.10449 0.10568 0.11187 Alpha virt. eigenvalues -- 0.11276 0.11543 0.11998 0.12588 0.12631 Alpha virt. eigenvalues -- 0.13189 0.13677 0.14095 0.14603 0.14684 Alpha virt. eigenvalues -- 0.15010 0.15726 0.15955 0.17007 0.17587 Alpha virt. eigenvalues -- 0.18369 0.19068 0.19714 0.20304 0.20463 Alpha virt. eigenvalues -- 0.20723 0.21540 0.21931 0.22378 0.22871 Alpha virt. eigenvalues -- 0.23164 0.23600 0.23804 0.24796 0.25106 Alpha virt. eigenvalues -- 0.25691 0.25953 0.26697 0.27246 0.27971 Alpha virt. eigenvalues -- 0.28376 0.28616 0.29255 0.29827 0.30601 Alpha virt. eigenvalues -- 0.31264 0.31461 0.32037 0.32197 0.32780 Alpha virt. eigenvalues -- 0.33417 0.34031 0.34704 0.35473 0.35665 Alpha virt. eigenvalues -- 0.36250 0.37012 0.37439 0.37826 0.38348 Alpha virt. eigenvalues -- 0.38463 0.38794 0.39052 0.39408 0.39652 Alpha virt. eigenvalues -- 0.40226 0.41011 0.41566 0.41753 0.42203 Alpha virt. eigenvalues -- 0.42534 0.43095 0.43716 0.43876 0.43924 Alpha virt. eigenvalues -- 0.44963 0.45691 0.46180 0.46475 0.47040 Alpha virt. eigenvalues -- 0.47449 0.48326 0.48591 0.49443 0.50534 Alpha virt. eigenvalues -- 0.50817 0.50970 0.51232 0.51935 0.52703 Alpha virt. eigenvalues -- 0.53324 0.53935 0.54134 0.54422 0.54949 Alpha virt. eigenvalues -- 0.55365 0.56023 0.56539 0.57207 0.57873 Alpha virt. eigenvalues -- 0.58367 0.59803 0.60575 0.60816 0.61173 Alpha virt. eigenvalues -- 0.61866 0.62204 0.62714 0.63536 0.63942 Alpha virt. eigenvalues -- 0.65418 0.65732 0.66794 0.68190 0.68699 Alpha virt. eigenvalues -- 0.69264 0.70489 0.71617 0.72778 0.73964 Alpha virt. eigenvalues -- 0.74201 0.75452 0.75781 0.76115 0.76847 Alpha virt. eigenvalues -- 0.77462 0.78158 0.78457 0.79569 0.80615 Alpha virt. eigenvalues -- 0.81366 0.81888 0.82061 0.82778 0.83184 Alpha virt. eigenvalues -- 0.83515 0.84413 0.84740 0.85388 0.86316 Alpha virt. eigenvalues -- 0.86628 0.88036 0.88531 0.88806 0.89174 Alpha virt. eigenvalues -- 0.89668 0.90361 0.90669 0.91219 0.91819 Alpha virt. eigenvalues -- 0.92251 0.92682 0.93678 0.94182 0.95129 Alpha virt. eigenvalues -- 0.96590 0.97579 0.97947 0.98603 0.98971 Alpha virt. eigenvalues -- 1.00042 1.00537 1.00719 1.01011 1.01692 Alpha virt. eigenvalues -- 1.02167 1.02509 1.03074 1.04079 1.04788 Alpha virt. eigenvalues -- 1.06037 1.06276 1.06967 1.07785 1.08332 Alpha virt. eigenvalues -- 1.09288 1.09527 1.10140 1.10429 1.10870 Alpha virt. eigenvalues -- 1.12061 1.12765 1.13147 1.14370 1.15342 Alpha virt. eigenvalues -- 1.15559 1.16424 1.17125 1.18643 1.18981 Alpha virt. eigenvalues -- 1.20309 1.21209 1.22309 1.22702 1.23252 Alpha virt. eigenvalues -- 1.24166 1.24258 1.25151 1.26123 1.26856 Alpha virt. eigenvalues -- 1.27820 1.28409 1.29228 1.29418 1.30703 Alpha virt. eigenvalues -- 1.31251 1.32150 1.33710 1.34312 1.34627 Alpha virt. eigenvalues -- 1.35308 1.35897 1.37056 1.38334 1.38644 Alpha virt. eigenvalues -- 1.39278 1.39637 1.40980 1.41612 1.43270 Alpha virt. eigenvalues -- 1.43630 1.44776 1.44987 1.45754 1.46475 Alpha virt. eigenvalues -- 1.47877 1.49029 1.49631 1.49967 1.50692 Alpha virt. eigenvalues -- 1.52165 1.53024 1.53367 1.53687 1.54140 Alpha virt. eigenvalues -- 1.55818 1.56179 1.56804 1.57033 1.57297 Alpha virt. eigenvalues -- 1.58502 1.58623 1.59082 1.59686 1.59964 Alpha virt. eigenvalues -- 1.60656 1.61866 1.62549 1.62909 1.63584 Alpha virt. eigenvalues -- 1.65811 1.66340 1.66773 1.67319 1.68141 Alpha virt. eigenvalues -- 1.69475 1.69829 1.70253 1.72207 1.72476 Alpha virt. eigenvalues -- 1.73234 1.73538 1.73617 1.74797 1.76881 Alpha virt. eigenvalues -- 1.77582 1.78706 1.78944 1.79413 1.80827 Alpha virt. eigenvalues -- 1.82198 1.82668 1.83292 1.83866 1.84690 Alpha virt. eigenvalues -- 1.85990 1.86851 1.87214 1.87912 1.88575 Alpha virt. eigenvalues -- 1.90831 1.91945 1.92517 1.93234 1.94127 Alpha virt. eigenvalues -- 1.96191 1.96777 1.98118 1.99135 1.99822 Alpha virt. eigenvalues -- 2.00512 2.02357 2.03058 2.04884 2.06413 Alpha virt. eigenvalues -- 2.06703 2.07033 2.09126 2.10175 2.10451 Alpha virt. eigenvalues -- 2.11635 2.13042 2.13495 2.15031 2.16619 Alpha virt. eigenvalues -- 2.17290 2.18343 2.18877 2.19031 2.21070 Alpha virt. eigenvalues -- 2.21223 2.22725 2.24037 2.25500 2.25781 Alpha virt. eigenvalues -- 2.27631 2.29391 2.29638 2.30019 2.31361 Alpha virt. eigenvalues -- 2.31688 2.34125 2.35440 2.36455 2.37388 Alpha virt. eigenvalues -- 2.38145 2.40132 2.41143 2.42675 2.43706 Alpha virt. eigenvalues -- 2.45406 2.47059 2.48103 2.50040 2.51482 Alpha virt. eigenvalues -- 2.52502 2.54171 2.56935 2.58511 2.59894 Alpha virt. eigenvalues -- 2.60989 2.62180 2.62940 2.67010 2.68514 Alpha virt. eigenvalues -- 2.70159 2.71388 2.74992 2.75206 2.77440 Alpha virt. eigenvalues -- 2.79680 2.81169 2.82842 2.83631 2.85021 Alpha virt. eigenvalues -- 2.87213 2.88511 2.89172 2.91652 2.94304 Alpha virt. eigenvalues -- 2.95570 2.98350 3.01365 3.02445 3.04306 Alpha virt. eigenvalues -- 3.07424 3.07949 3.09182 3.11277 3.14523 Alpha virt. eigenvalues -- 3.15293 3.18499 3.19120 3.20396 3.21592 Alpha virt. eigenvalues -- 3.24173 3.25205 3.26731 3.28537 3.30181 Alpha virt. eigenvalues -- 3.30383 3.31764 3.33184 3.33942 3.35648 Alpha virt. eigenvalues -- 3.36977 3.38482 3.39823 3.41540 3.42811 Alpha virt. eigenvalues -- 3.43782 3.44023 3.45267 3.46017 3.48143 Alpha virt. eigenvalues -- 3.49857 3.50342 3.52825 3.53054 3.53970 Alpha virt. eigenvalues -- 3.55400 3.56445 3.58067 3.59003 3.61038 Alpha virt. eigenvalues -- 3.61537 3.62950 3.63658 3.64507 3.65600 Alpha virt. eigenvalues -- 3.68229 3.68987 3.70346 3.71894 3.72593 Alpha virt. eigenvalues -- 3.73556 3.74512 3.75816 3.76450 3.76885 Alpha virt. eigenvalues -- 3.78270 3.80068 3.83346 3.84010 3.85621 Alpha virt. eigenvalues -- 3.87631 3.89893 3.91686 3.93867 3.94815 Alpha virt. eigenvalues -- 3.95383 3.97450 3.98200 3.98838 4.00073 Alpha virt. eigenvalues -- 4.01214 4.02163 4.02808 4.03166 4.04488 Alpha virt. eigenvalues -- 4.04613 4.06252 4.08464 4.09374 4.10424 Alpha virt. eigenvalues -- 4.11752 4.14718 4.15065 4.16504 4.18770 Alpha virt. eigenvalues -- 4.19281 4.21424 4.22311 4.22959 4.24435 Alpha virt. eigenvalues -- 4.24512 4.27169 4.30378 4.31789 4.32541 Alpha virt. eigenvalues -- 4.34029 4.35641 4.37187 4.38962 4.41685 Alpha virt. eigenvalues -- 4.42484 4.43802 4.44394 4.46046 4.47929 Alpha virt. eigenvalues -- 4.48977 4.50932 4.53014 4.54520 4.57454 Alpha virt. eigenvalues -- 4.58153 4.58355 4.59443 4.61107 4.61690 Alpha virt. eigenvalues -- 4.62587 4.65383 4.67800 4.68295 4.70135 Alpha virt. eigenvalues -- 4.70960 4.73129 4.76225 4.79255 4.79650 Alpha virt. eigenvalues -- 4.81163 4.82629 4.84685 4.86352 4.87265 Alpha virt. eigenvalues -- 4.88706 4.91070 4.92295 4.94131 4.95708 Alpha virt. eigenvalues -- 4.96860 4.97672 4.98494 4.99466 5.00212 Alpha virt. eigenvalues -- 5.01948 5.04447 5.05352 5.07310 5.08724 Alpha virt. eigenvalues -- 5.10508 5.12717 5.14083 5.15497 5.16224 Alpha virt. eigenvalues -- 5.17418 5.18872 5.21480 5.23923 5.24717 Alpha virt. eigenvalues -- 5.26103 5.30171 5.31944 5.35971 5.37366 Alpha virt. eigenvalues -- 5.38751 5.40315 5.42932 5.43805 5.46510 Alpha virt. eigenvalues -- 5.47281 5.50982 5.54078 5.55790 5.58333 Alpha virt. eigenvalues -- 5.60465 5.62404 5.65158 5.68388 5.72463 Alpha virt. eigenvalues -- 5.72682 5.75789 5.79546 5.81006 5.84486 Alpha virt. eigenvalues -- 5.89465 5.90706 5.92036 5.95094 5.96642 Alpha virt. eigenvalues -- 5.99410 6.01808 6.06427 6.07480 6.14513 Alpha virt. eigenvalues -- 6.18615 6.21891 6.24604 6.29389 6.33656 Alpha virt. eigenvalues -- 6.37577 6.40258 6.43031 6.44556 6.47418 Alpha virt. eigenvalues -- 6.50143 6.51132 6.53574 6.54303 6.55967 Alpha virt. eigenvalues -- 6.58768 6.61203 6.61829 6.64107 6.66772 Alpha virt. eigenvalues -- 6.69070 6.70760 6.73134 6.75786 6.82664 Alpha virt. eigenvalues -- 6.86171 6.89346 6.90871 6.94190 6.98700 Alpha virt. eigenvalues -- 6.98938 7.03188 7.03611 7.04675 7.06772 Alpha virt. eigenvalues -- 7.08042 7.10880 7.12331 7.16427 7.18911 Alpha virt. eigenvalues -- 7.23327 7.30281 7.34535 7.39527 7.43924 Alpha virt. eigenvalues -- 7.48897 7.51443 7.61598 7.74866 7.80838 Alpha virt. eigenvalues -- 7.87491 7.96085 8.03785 8.30893 8.40136 Alpha virt. eigenvalues -- 8.58582 13.98431 14.61530 14.78418 15.30526 Alpha virt. eigenvalues -- 17.19009 17.36489 17.78760 18.26591 18.80448 Beta occ. eigenvalues -- -19.35084 -19.34830 -19.31870 -19.31378 -10.37093 Beta occ. eigenvalues -- -10.36749 -10.31259 -10.30074 -10.29036 -1.26326 Beta occ. eigenvalues -- -1.23184 -1.01821 -0.95755 -0.89878 -0.85674 Beta occ. eigenvalues -- -0.79791 -0.73449 -0.68278 -0.65804 -0.60715 Beta occ. eigenvalues -- -0.59401 -0.56980 -0.55258 -0.53739 -0.52672 Beta occ. eigenvalues -- -0.50703 -0.49666 -0.48045 -0.47584 -0.46282 Beta occ. eigenvalues -- -0.45060 -0.44735 -0.43357 -0.39523 -0.36423 Beta occ. eigenvalues -- -0.33457 Beta virt. eigenvalues -- -0.09636 0.02439 0.03296 0.03485 0.04387 Beta virt. eigenvalues -- 0.05360 0.05420 0.05997 0.06297 0.06480 Beta virt. eigenvalues -- 0.07921 0.08233 0.09679 0.10496 0.10637 Beta virt. eigenvalues -- 0.11198 0.11402 0.11610 0.12081 0.12616 Beta virt. eigenvalues -- 0.12885 0.13522 0.13803 0.14147 0.14614 Beta virt. eigenvalues -- 0.14784 0.15011 0.15755 0.15983 0.17126 Beta virt. eigenvalues -- 0.17784 0.18470 0.19130 0.19788 0.20374 Beta virt. eigenvalues -- 0.20530 0.20839 0.21584 0.21983 0.22451 Beta virt. eigenvalues -- 0.22981 0.23167 0.23625 0.23853 0.24819 Beta virt. eigenvalues -- 0.25157 0.25771 0.25981 0.26723 0.27259 Beta virt. eigenvalues -- 0.28005 0.28403 0.28690 0.29312 0.29878 Beta virt. eigenvalues -- 0.30664 0.31309 0.31499 0.32076 0.32220 Beta virt. eigenvalues -- 0.32876 0.33447 0.34128 0.34771 0.35540 Beta virt. eigenvalues -- 0.35674 0.36310 0.37325 0.37615 0.38012 Beta virt. eigenvalues -- 0.38434 0.38460 0.38838 0.39060 0.39498 Beta virt. eigenvalues -- 0.39725 0.40269 0.41069 0.41736 0.41777 Beta virt. eigenvalues -- 0.42216 0.42609 0.43135 0.43738 0.43923 Beta virt. eigenvalues -- 0.44061 0.44973 0.45756 0.46222 0.46589 Beta virt. eigenvalues -- 0.47075 0.47576 0.48458 0.48662 0.49447 Beta virt. eigenvalues -- 0.50602 0.50842 0.51102 0.51335 0.52006 Beta virt. eigenvalues -- 0.52747 0.53346 0.53946 0.54162 0.54450 Beta virt. eigenvalues -- 0.55003 0.55383 0.56050 0.56574 0.57260 Beta virt. eigenvalues -- 0.57992 0.58394 0.59969 0.60648 0.60848 Beta virt. eigenvalues -- 0.61195 0.61923 0.62269 0.62797 0.63619 Beta virt. eigenvalues -- 0.64011 0.65497 0.65807 0.66862 0.68243 Beta virt. eigenvalues -- 0.68733 0.69296 0.70536 0.71640 0.72899 Beta virt. eigenvalues -- 0.74005 0.74263 0.75479 0.75810 0.76167 Beta virt. eigenvalues -- 0.76874 0.77502 0.78200 0.78557 0.79615 Beta virt. eigenvalues -- 0.80725 0.81409 0.81956 0.82082 0.82824 Beta virt. eigenvalues -- 0.83222 0.83541 0.84470 0.84797 0.85446 Beta virt. eigenvalues -- 0.86357 0.86688 0.88101 0.88574 0.88876 Beta virt. eigenvalues -- 0.89221 0.89713 0.90401 0.90721 0.91275 Beta virt. eigenvalues -- 0.91856 0.92329 0.92770 0.93732 0.94315 Beta virt. eigenvalues -- 0.95284 0.96649 0.97696 0.98130 0.98716 Beta virt. eigenvalues -- 0.99052 1.00096 1.00576 1.00836 1.01061 Beta virt. eigenvalues -- 1.01778 1.02204 1.02573 1.03149 1.04169 Beta virt. eigenvalues -- 1.04830 1.06095 1.06381 1.07191 1.07850 Beta virt. eigenvalues -- 1.08362 1.09337 1.09581 1.10200 1.10444 Beta virt. eigenvalues -- 1.10915 1.12090 1.12809 1.13192 1.14520 Beta virt. eigenvalues -- 1.15407 1.15600 1.16500 1.17163 1.18704 Beta virt. eigenvalues -- 1.19035 1.20378 1.21251 1.22387 1.22785 Beta virt. eigenvalues -- 1.23289 1.24225 1.24438 1.25178 1.26199 Beta virt. eigenvalues -- 1.26944 1.27967 1.28481 1.29272 1.29517 Beta virt. eigenvalues -- 1.30770 1.31300 1.32215 1.33759 1.34368 Beta virt. eigenvalues -- 1.34673 1.35370 1.35993 1.37140 1.38376 Beta virt. eigenvalues -- 1.38749 1.39352 1.39688 1.41084 1.41783 Beta virt. eigenvalues -- 1.43421 1.43666 1.44893 1.45062 1.45808 Beta virt. eigenvalues -- 1.46519 1.48019 1.49121 1.49717 1.50035 Beta virt. eigenvalues -- 1.50826 1.52196 1.53127 1.53418 1.53793 Beta virt. eigenvalues -- 1.54193 1.55871 1.56253 1.56879 1.57081 Beta virt. eigenvalues -- 1.57372 1.58563 1.58704 1.59124 1.59732 Beta virt. eigenvalues -- 1.60033 1.60740 1.61985 1.62583 1.62959 Beta virt. eigenvalues -- 1.63638 1.65873 1.66452 1.66839 1.67438 Beta virt. eigenvalues -- 1.68188 1.69558 1.69968 1.70334 1.72339 Beta virt. eigenvalues -- 1.72561 1.73330 1.73600 1.73673 1.74936 Beta virt. eigenvalues -- 1.76991 1.77878 1.78817 1.79267 1.79579 Beta virt. eigenvalues -- 1.80899 1.82262 1.82778 1.83450 1.84045 Beta virt. eigenvalues -- 1.84786 1.86040 1.86972 1.87324 1.88008 Beta virt. eigenvalues -- 1.88695 1.90956 1.92019 1.92574 1.93326 Beta virt. eigenvalues -- 1.94204 1.96249 1.96833 1.98249 1.99211 Beta virt. eigenvalues -- 1.99996 2.00652 2.02609 2.03139 2.05015 Beta virt. eigenvalues -- 2.06588 2.06878 2.07217 2.09281 2.10323 Beta virt. eigenvalues -- 2.10545 2.11768 2.13201 2.13617 2.15143 Beta virt. eigenvalues -- 2.16814 2.17517 2.18453 2.18939 2.19223 Beta virt. eigenvalues -- 2.21241 2.21530 2.23073 2.24423 2.25801 Beta virt. eigenvalues -- 2.26018 2.27843 2.29589 2.29976 2.30317 Beta virt. eigenvalues -- 2.31576 2.31879 2.34390 2.35681 2.36785 Beta virt. eigenvalues -- 2.37595 2.38530 2.40590 2.41475 2.43023 Beta virt. eigenvalues -- 2.44027 2.45552 2.47336 2.48446 2.50254 Beta virt. eigenvalues -- 2.51751 2.52712 2.54394 2.57267 2.58873 Beta virt. eigenvalues -- 2.60323 2.61478 2.62436 2.63237 2.67655 Beta virt. eigenvalues -- 2.68869 2.70419 2.71731 2.75351 2.75582 Beta virt. eigenvalues -- 2.77699 2.80062 2.81535 2.83090 2.83915 Beta virt. eigenvalues -- 2.85330 2.87789 2.88869 2.89507 2.91983 Beta virt. eigenvalues -- 2.94755 2.95862 2.98731 3.01592 3.02745 Beta virt. eigenvalues -- 3.04603 3.07712 3.08241 3.09445 3.11685 Beta virt. eigenvalues -- 3.14658 3.15645 3.18668 3.19729 3.20669 Beta virt. eigenvalues -- 3.21715 3.24585 3.25414 3.26901 3.28744 Beta virt. eigenvalues -- 3.30391 3.30799 3.32094 3.33400 3.34299 Beta virt. eigenvalues -- 3.35793 3.37119 3.38688 3.39998 3.41621 Beta virt. eigenvalues -- 3.42896 3.43852 3.44263 3.45312 3.46144 Beta virt. eigenvalues -- 3.48278 3.49910 3.50439 3.52918 3.53148 Beta virt. eigenvalues -- 3.54056 3.55509 3.56573 3.58118 3.59067 Beta virt. eigenvalues -- 3.61138 3.61569 3.63067 3.63696 3.64551 Beta virt. eigenvalues -- 3.65626 3.68279 3.69059 3.70393 3.71928 Beta virt. eigenvalues -- 3.72658 3.73626 3.74542 3.75856 3.76511 Beta virt. eigenvalues -- 3.76910 3.78323 3.80087 3.83379 3.84047 Beta virt. eigenvalues -- 3.85677 3.87701 3.89934 3.91716 3.93939 Beta virt. eigenvalues -- 3.94821 3.95427 3.97470 3.98231 3.98882 Beta virt. eigenvalues -- 4.00094 4.01218 4.02214 4.02878 4.03216 Beta virt. eigenvalues -- 4.04485 4.04611 4.06303 4.08501 4.09464 Beta virt. eigenvalues -- 4.10512 4.11842 4.14803 4.15130 4.16577 Beta virt. eigenvalues -- 4.18800 4.19387 4.21459 4.22246 4.23112 Beta virt. eigenvalues -- 4.24506 4.24721 4.27231 4.30411 4.31826 Beta virt. eigenvalues -- 4.32905 4.34158 4.35666 4.37758 4.39089 Beta virt. eigenvalues -- 4.41780 4.42582 4.44021 4.44424 4.46068 Beta virt. eigenvalues -- 4.48209 4.49059 4.51078 4.53129 4.54674 Beta virt. eigenvalues -- 4.57572 4.58375 4.58661 4.59532 4.61248 Beta virt. eigenvalues -- 4.61873 4.62784 4.65666 4.67962 4.68743 Beta virt. eigenvalues -- 4.70307 4.71104 4.73538 4.76392 4.79501 Beta virt. eigenvalues -- 4.79784 4.81327 4.82699 4.84749 4.86496 Beta virt. eigenvalues -- 4.87325 4.88718 4.91135 4.92384 4.94248 Beta virt. eigenvalues -- 4.95854 4.96968 4.97722 4.98648 4.99563 Beta virt. eigenvalues -- 5.00341 5.02036 5.04670 5.05491 5.07356 Beta virt. eigenvalues -- 5.08817 5.10577 5.12795 5.14150 5.15551 Beta virt. eigenvalues -- 5.16268 5.17544 5.18954 5.21494 5.24015 Beta virt. eigenvalues -- 5.24757 5.26203 5.30374 5.32027 5.36161 Beta virt. eigenvalues -- 5.37458 5.38769 5.40351 5.42965 5.43930 Beta virt. eigenvalues -- 5.46538 5.47327 5.51032 5.54134 5.55975 Beta virt. eigenvalues -- 5.58545 5.60857 5.62502 5.65705 5.69511 Beta virt. eigenvalues -- 5.72813 5.72934 5.75902 5.80106 5.81119 Beta virt. eigenvalues -- 5.84520 5.89717 5.90825 5.92385 5.95190 Beta virt. eigenvalues -- 5.96681 5.99461 6.02248 6.06690 6.07559 Beta virt. eigenvalues -- 6.15539 6.19885 6.22890 6.25325 6.30217 Beta virt. eigenvalues -- 6.34328 6.38145 6.40575 6.44206 6.45757 Beta virt. eigenvalues -- 6.47505 6.50472 6.52330 6.53713 6.55051 Beta virt. eigenvalues -- 6.57491 6.59208 6.62089 6.62796 6.64645 Beta virt. eigenvalues -- 6.67478 6.70134 6.71761 6.74461 6.76986 Beta virt. eigenvalues -- 6.83916 6.88020 6.91384 6.91890 6.95833 Beta virt. eigenvalues -- 6.99855 7.01152 7.04788 7.05359 7.06268 Beta virt. eigenvalues -- 7.07480 7.09559 7.12113 7.13646 7.18019 Beta virt. eigenvalues -- 7.21013 7.25189 7.32156 7.36240 7.41202 Beta virt. eigenvalues -- 7.45607 7.50532 7.53096 7.63602 7.75933 Beta virt. eigenvalues -- 7.81713 7.89082 7.97282 8.05660 8.31621 Beta virt. eigenvalues -- 8.40736 8.60244 13.99716 14.62743 14.79175 Beta virt. eigenvalues -- 15.31272 17.19015 17.36500 17.78763 18.26596 Beta virt. eigenvalues -- 18.80453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.057467 0.307488 0.339548 0.536362 -0.260398 -0.128881 2 H 0.307488 0.407950 0.000191 -0.021106 0.076247 0.002051 3 H 0.339548 0.000191 0.382121 -0.018590 -0.003501 -0.008379 4 H 0.536362 -0.021106 -0.018590 0.475933 -0.095024 -0.036725 5 C -0.260398 0.076247 -0.003501 -0.095024 6.441661 0.404251 6 H -0.128881 0.002051 -0.008379 -0.036725 0.404251 0.636003 7 C 0.068639 -0.089401 0.026434 -0.007493 -0.388364 -0.109081 8 H 0.030694 0.005177 0.007523 -0.000082 -0.137272 -0.042042 9 C -0.046908 0.006073 -0.014841 -0.000044 -0.124852 0.030851 10 H 0.004912 -0.005854 -0.011482 0.001061 -0.103042 0.014260 11 H -0.017228 -0.003000 -0.004282 0.000616 0.008602 -0.006750 12 C -0.005676 0.001798 0.000958 -0.000986 -0.002110 0.002673 13 H 0.001059 0.000428 -0.000164 0.000032 0.004546 0.001255 14 H -0.001013 -0.000249 -0.000437 -0.000080 0.001881 0.000061 15 H 0.000025 0.000400 0.000176 -0.000121 0.008445 0.000544 16 O 0.038143 0.006890 -0.005364 0.022733 -0.091063 -0.045814 17 O -0.006918 -0.005496 0.000365 -0.001283 -0.058634 0.008887 18 H 0.001551 -0.001886 -0.000304 -0.000030 -0.042324 0.011269 19 O 0.010673 0.018816 0.004616 0.001838 0.101202 -0.004500 20 O -0.008022 -0.002327 0.000061 -0.000335 0.049175 -0.000450 7 8 9 10 11 12 1 C 0.068639 0.030694 -0.046908 0.004912 -0.017228 -0.005676 2 H -0.089401 0.005177 0.006073 -0.005854 -0.003000 0.001798 3 H 0.026434 0.007523 -0.014841 -0.011482 -0.004282 0.000958 4 H -0.007493 -0.000082 -0.000044 0.001061 0.000616 -0.000986 5 C -0.388364 -0.137272 -0.124852 -0.103042 0.008602 -0.002110 6 H -0.109081 -0.042042 0.030851 0.014260 -0.006750 0.002673 7 C 6.194045 0.193699 -0.320497 -0.149147 -0.062029 0.063009 8 H 0.193699 0.771906 -0.130125 0.005235 -0.009320 -0.029048 9 C -0.320497 -0.130125 6.282093 0.545088 0.441416 -0.078976 10 H -0.149147 0.005235 0.545088 0.640808 -0.032802 -0.086515 11 H -0.062029 -0.009320 0.441416 -0.032802 0.432107 -0.034434 12 C 0.063009 -0.029048 -0.078976 -0.086515 -0.034434 6.023346 13 H 0.011251 -0.019576 -0.005510 -0.002664 -0.011375 0.394149 14 H 0.000790 -0.005203 -0.047762 -0.022637 -0.007230 0.448020 15 H -0.013530 -0.006342 -0.000245 -0.006400 0.000759 0.378743 16 O 0.031084 -0.000451 -0.007942 0.003724 -0.001101 0.000088 17 O 0.021243 -0.031065 -0.001252 -0.000523 0.001752 0.003063 18 H 0.001921 -0.006968 0.016392 0.000906 0.001480 0.002382 19 O -0.173625 -0.088920 0.056552 0.019487 0.000777 -0.014641 20 O -0.097295 -0.016283 -0.016182 -0.009098 0.004273 0.010866 13 14 15 16 17 18 1 C 0.001059 -0.001013 0.000025 0.038143 -0.006918 0.001551 2 H 0.000428 -0.000249 0.000400 0.006890 -0.005496 -0.001886 3 H -0.000164 -0.000437 0.000176 -0.005364 0.000365 -0.000304 4 H 0.000032 -0.000080 -0.000121 0.022733 -0.001283 -0.000030 5 C 0.004546 0.001881 0.008445 -0.091063 -0.058634 -0.042324 6 H 0.001255 0.000061 0.000544 -0.045814 0.008887 0.011269 7 C 0.011251 0.000790 -0.013530 0.031084 0.021243 0.001921 8 H -0.019576 -0.005203 -0.006342 -0.000451 -0.031065 -0.006968 9 C -0.005510 -0.047762 -0.000245 -0.007942 -0.001252 0.016392 10 H -0.002664 -0.022637 -0.006400 0.003724 -0.000523 0.000906 11 H -0.011375 -0.007230 0.000759 -0.001101 0.001752 0.001480 12 C 0.394149 0.448020 0.378743 0.000088 0.003063 0.002382 13 H 0.353975 0.002861 0.013500 0.000119 0.000801 0.000285 14 H 0.002861 0.401302 -0.019200 0.000042 0.000335 0.000043 15 H 0.013500 -0.019200 0.355953 -0.000300 0.000088 0.000560 16 O 0.000119 0.000042 -0.000300 8.584206 -0.247681 0.020317 17 O 0.000801 0.000335 0.000088 -0.247681 8.863378 0.061835 18 H 0.000285 0.000043 0.000560 0.020317 0.061835 0.469849 19 O 0.000510 -0.001342 -0.008467 -0.015607 0.021945 0.018054 20 O -0.001599 -0.000859 0.007102 0.020504 -0.184778 0.091977 19 20 1 C 0.010673 -0.008022 2 H 0.018816 -0.002327 3 H 0.004616 0.000061 4 H 0.001838 -0.000335 5 C 0.101202 0.049175 6 H -0.004500 -0.000450 7 C -0.173625 -0.097295 8 H -0.088920 -0.016283 9 C 0.056552 -0.016182 10 H 0.019487 -0.009098 11 H 0.000777 0.004273 12 C -0.014641 0.010866 13 H 0.000510 -0.001599 14 H -0.001342 -0.000859 15 H -0.008467 0.007102 16 O -0.015607 0.020504 17 O 0.021945 -0.184778 18 H 0.018054 0.091977 19 O 8.670303 -0.224986 20 O -0.224986 8.818061 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002563 -0.002278 -0.000584 0.001055 -0.009083 0.003580 2 H -0.002278 0.000245 0.000947 -0.001160 -0.000877 0.000204 3 H -0.000584 0.000947 -0.001811 -0.000142 0.000717 0.001117 4 H 0.001055 -0.001160 -0.000142 0.001596 -0.002993 0.000485 5 C -0.009083 -0.000877 0.000717 -0.002993 0.054741 0.005716 6 H 0.003580 0.000204 0.001117 0.000485 0.005716 -0.008425 7 C 0.006163 0.002540 -0.002329 0.000883 -0.042003 0.001783 8 H 0.000448 0.000360 0.000088 0.000039 -0.006350 -0.000616 9 C 0.000267 0.000685 0.001267 0.000517 0.008883 -0.002708 10 H 0.001394 -0.000207 -0.000017 0.000247 -0.000230 -0.001186 11 H 0.000326 0.000180 -0.000141 0.000104 -0.007028 0.000451 12 C -0.000078 0.000009 0.000117 -0.000009 0.000731 -0.000125 13 H -0.000101 -0.000037 0.000011 0.000002 0.000969 -0.000033 14 H -0.000116 -0.000051 0.000001 0.000026 0.001510 0.000067 15 H 0.000094 0.000015 0.000036 -0.000020 -0.000433 -0.000047 16 O 0.001135 -0.000658 0.000412 0.000845 0.008780 -0.005513 17 O 0.001466 0.000015 -0.000273 -0.000010 -0.015042 0.004456 18 H -0.000431 0.000194 0.000071 -0.000029 -0.000048 -0.001806 19 O -0.000122 -0.000187 -0.000258 0.000298 -0.019174 0.000959 20 O -0.000411 -0.000295 0.000066 -0.000154 0.024077 0.000966 7 8 9 10 11 12 1 C 0.006163 0.000448 0.000267 0.001394 0.000326 -0.000078 2 H 0.002540 0.000360 0.000685 -0.000207 0.000180 0.000009 3 H -0.002329 0.000088 0.001267 -0.000017 -0.000141 0.000117 4 H 0.000883 0.000039 0.000517 0.000247 0.000104 -0.000009 5 C -0.042003 -0.006350 0.008883 -0.000230 -0.007028 0.000731 6 H 0.001783 -0.000616 -0.002708 -0.001186 0.000451 -0.000125 7 C 0.006562 -0.002079 0.006220 0.009551 0.009747 -0.008293 8 H -0.002079 0.019012 -0.004515 0.001025 0.000176 -0.000166 9 C 0.006220 -0.004515 -0.003172 -0.006463 -0.006646 0.004983 10 H 0.009551 0.001025 -0.006463 -0.002737 0.004323 -0.002347 11 H 0.009747 0.000176 -0.006646 0.004323 0.007054 -0.003044 12 C -0.008293 -0.000166 0.004983 -0.002347 -0.003044 0.003656 13 H -0.003028 -0.001683 0.001425 -0.000210 -0.000450 0.000244 14 H -0.005994 -0.000502 0.000462 -0.000510 -0.004299 0.002211 15 H 0.002785 0.000614 -0.000290 -0.000206 0.001244 -0.000368 16 O -0.010363 -0.000652 -0.000640 -0.000476 -0.000210 -0.000233 17 O 0.012792 0.002919 0.002458 0.000698 0.000409 0.000271 18 H 0.005063 0.000618 -0.003986 -0.000281 0.000103 0.000254 19 O 0.019950 -0.004871 0.000227 -0.003972 -0.003168 0.002447 20 O -0.022250 0.000778 0.003614 0.000282 0.000004 0.000319 13 14 15 16 17 18 1 C -0.000101 -0.000116 0.000094 0.001135 0.001466 -0.000431 2 H -0.000037 -0.000051 0.000015 -0.000658 0.000015 0.000194 3 H 0.000011 0.000001 0.000036 0.000412 -0.000273 0.000071 4 H 0.000002 0.000026 -0.000020 0.000845 -0.000010 -0.000029 5 C 0.000969 0.001510 -0.000433 0.008780 -0.015042 -0.000048 6 H -0.000033 0.000067 -0.000047 -0.005513 0.004456 -0.001806 7 C -0.003028 -0.005994 0.002785 -0.010363 0.012792 0.005063 8 H -0.001683 -0.000502 0.000614 -0.000652 0.002919 0.000618 9 C 0.001425 0.000462 -0.000290 -0.000640 0.002458 -0.003986 10 H -0.000210 -0.000510 -0.000206 -0.000476 0.000698 -0.000281 11 H -0.000450 -0.004299 0.001244 -0.000210 0.000409 0.000103 12 C 0.000244 0.002211 -0.000368 -0.000233 0.000271 0.000254 13 H 0.001099 0.001299 -0.000894 0.000087 -0.000113 -0.000126 14 H 0.001299 0.007097 -0.002670 0.000013 -0.000006 -0.000024 15 H -0.000894 -0.002670 0.002212 0.000087 -0.000243 0.000134 16 O 0.000087 0.000013 0.000087 0.250405 -0.065200 -0.007283 17 O -0.000113 -0.000006 -0.000243 -0.065200 0.445309 0.028624 18 H -0.000126 -0.000024 0.000134 -0.007283 0.028624 -0.111816 19 O 0.002195 0.002664 -0.003164 -0.022245 0.017752 -0.003478 20 O -0.000492 -0.000441 0.000612 0.023679 -0.070133 0.020873 19 20 1 C -0.000122 -0.000411 2 H -0.000187 -0.000295 3 H -0.000258 0.000066 4 H 0.000298 -0.000154 5 C -0.019174 0.024077 6 H 0.000959 0.000966 7 C 0.019950 -0.022250 8 H -0.004871 0.000778 9 C 0.000227 0.003614 10 H -0.003972 0.000282 11 H -0.003168 0.000004 12 C 0.002447 0.000319 13 H 0.002195 -0.000492 14 H 0.002664 -0.000441 15 H -0.003164 0.000612 16 O -0.022245 0.023679 17 O 0.017752 -0.070133 18 H -0.003478 0.020873 19 O 0.256948 -0.069127 20 O -0.069127 0.453015 Mulliken charges and spin densities: 1 2 1 C -0.921518 0.000162 2 H 0.295809 -0.000356 3 H 0.305352 -0.000705 4 H 0.143323 0.001581 5 C 0.210574 0.002864 6 H 0.270518 -0.000672 7 C 0.798348 -0.012299 8 H 0.508463 0.004642 9 C -0.583330 0.002590 10 H 0.194684 -0.001324 11 H 0.297770 -0.000864 12 C -1.076708 0.000579 13 H 0.256115 0.000163 14 H 0.250679 0.000737 15 H 0.288312 -0.000500 16 O -0.312529 0.171970 17 O -0.446062 0.366149 18 H 0.352690 -0.073375 19 O -0.392684 0.173677 20 O -0.439805 0.364981 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.177035 0.000682 5 C 0.481093 0.002192 7 C 1.306811 -0.007658 9 C -0.090877 0.000403 12 C -0.281602 0.000978 16 O -0.312529 0.171970 17 O -0.446062 0.366149 19 O -0.392684 0.173677 20 O -0.087115 0.291607 APT charges: 1 1 C -2.269370 2 H 0.461883 3 H 0.691964 4 H 0.705538 5 C 0.157003 6 H 0.715129 7 C -0.256989 8 H 0.720506 9 C -0.921296 10 H 0.512708 11 H 0.700706 12 C -2.426039 13 H 0.578004 14 H 1.011608 15 H 0.428768 16 O -0.126541 17 O -0.576795 18 H 0.581585 19 O -0.121138 20 O -0.567236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.409986 5 C 0.872132 7 C 0.463518 9 C 0.292119 12 C -0.407659 16 O -0.126541 17 O -0.576795 19 O -0.121138 20 O 0.014350 Electronic spatial extent (au): = 1312.8784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7008 Y= 3.2030 Z= -1.3973 Tot= 4.4165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9355 YY= -54.5390 ZZ= -55.0780 XY= -1.1781 XZ= -0.6618 YZ= 1.2353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0846 YY= 1.3118 ZZ= 0.7728 XY= -1.1781 XZ= -0.6618 YZ= 1.2353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6312 YYY= -1.3980 ZZZ= 0.6461 XYY= -7.7521 XXY= 0.8179 XXZ= 2.6498 XZZ= -3.2448 YZZ= -0.8136 YYZ= -2.4105 XYZ= 0.9246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.7334 YYYY= -568.5969 ZZZZ= -151.7857 XXXY= 1.2449 XXXZ= 2.1457 YYYX= 7.0369 YYYZ= 3.0385 ZZZX= 3.4904 ZZZY= -1.8233 XXYY= -244.6000 XXZZ= -186.0006 YYZZ= -120.5531 XXYZ= -4.4324 YYXZ= 2.5540 ZZXY= -0.8402 N-N= 5.152291058371D+02 E-N=-2.196762091640D+03 KE= 4.946391095889D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.915 -5.234 106.018 11.898 -1.194 88.350 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00131 -1.46757 -0.52366 -0.48953 2 H(1) 0.00001 0.04257 0.01519 0.01420 3 H(1) -0.00027 -1.19962 -0.42805 -0.40015 4 H(1) 0.00018 0.81851 0.29206 0.27302 5 C(13) 0.00115 1.29776 0.46307 0.43289 6 H(1) 0.00003 0.12619 0.04503 0.04209 7 C(13) -0.00014 -0.15826 -0.05647 -0.05279 8 H(1) -0.00007 -0.29596 -0.10561 -0.09872 9 C(13) 0.00018 0.20149 0.07190 0.06721 10 H(1) -0.00006 -0.27131 -0.09681 -0.09050 11 H(1) 0.00003 0.14742 0.05260 0.04917 12 C(13) 0.00048 0.54168 0.19329 0.18069 13 H(1) 0.00005 0.23226 0.08288 0.07747 14 H(1) -0.00001 -0.05383 -0.01921 -0.01796 15 H(1) 0.00004 0.17835 0.06364 0.05949 16 O(17) 0.02499 -15.14848 -5.40536 -5.05299 17 O(17) -0.00917 5.55902 1.98360 1.85429 18 H(1) -0.02616 -116.91920 -41.71967 -39.00005 19 O(17) 0.02649 -16.05694 -5.72952 -5.35602 20 O(17) -0.00769 4.66257 1.66372 1.55527 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000778 0.005023 -0.004245 2 Atom -0.002000 0.003705 -0.001705 3 Atom -0.000890 0.002931 -0.002042 4 Atom -0.002749 0.005627 -0.002878 5 Atom 0.003004 0.004706 -0.007711 6 Atom -0.001773 0.002336 -0.000562 7 Atom 0.002641 -0.000648 -0.001993 8 Atom 0.000792 -0.005421 0.004629 9 Atom 0.001690 0.001732 -0.003422 10 Atom 0.001204 0.001806 -0.003011 11 Atom 0.000724 0.000403 -0.001127 12 Atom 0.003802 -0.002255 -0.001548 13 Atom 0.002345 -0.001669 -0.000676 14 Atom 0.001887 -0.000798 -0.001090 15 Atom 0.006163 -0.002828 -0.003335 16 Atom -0.025054 -0.163719 0.188772 17 Atom -0.064331 -0.319659 0.383990 18 Atom 0.055895 -0.024316 -0.031579 19 Atom 0.750935 -0.289179 -0.461756 20 Atom 1.215935 -0.386930 -0.829004 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001884 0.000834 0.001070 2 Atom 0.001248 0.001567 0.003726 3 Atom 0.001714 0.000279 -0.000057 4 Atom 0.000236 0.000494 0.001483 5 Atom -0.000777 -0.001223 -0.005911 6 Atom 0.003894 -0.003324 -0.006712 7 Atom 0.004701 -0.004231 -0.005163 8 Atom 0.001759 -0.005622 -0.005662 9 Atom 0.004922 -0.001536 -0.001633 10 Atom 0.003928 0.000576 0.000341 11 Atom 0.002166 -0.001068 -0.001326 12 Atom 0.001773 -0.002181 -0.000373 13 Atom 0.000674 -0.002081 -0.000329 14 Atom 0.001023 -0.000404 -0.000142 15 Atom 0.000568 -0.000255 -0.000032 16 Atom -0.351735 0.523672 -0.481660 17 Atom -0.629489 0.959953 -0.791108 18 Atom -0.091550 0.096828 -0.051923 19 Atom -0.506924 -0.120458 0.017080 20 Atom -0.960134 0.099366 -0.045258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.601 -0.215 -0.201 -0.1830 -0.0741 0.9803 1 C(13) Bbb -0.0013 -0.169 -0.060 -0.056 0.9393 -0.3076 0.1521 Bcc 0.0057 0.770 0.275 0.257 0.2903 0.9486 0.1259 Baa -0.0040 -2.143 -0.765 -0.715 -0.4430 -0.3306 0.8334 2 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 0.8682 -0.3899 0.3068 Bcc 0.0060 3.214 1.147 1.072 0.2235 0.8595 0.4597 Baa -0.0022 -1.157 -0.413 -0.386 -0.3865 0.1400 0.9116 3 H(1) Bbb -0.0014 -0.757 -0.270 -0.253 0.8500 -0.3295 0.4109 Bcc 0.0036 1.914 0.683 0.639 0.3579 0.9337 0.0084 Baa -0.0034 -1.829 -0.653 -0.610 -0.5562 -0.1202 0.8223 4 H(1) Bbb -0.0025 -1.313 -0.469 -0.438 0.8302 -0.1239 0.5435 Bcc 0.0059 3.143 1.121 1.048 0.0365 0.9850 0.1687 Baa -0.0102 -1.372 -0.490 -0.458 0.1071 0.3707 0.9225 5 C(13) Bbb 0.0031 0.421 0.150 0.141 0.9920 0.0230 -0.1243 Bcc 0.0071 0.951 0.339 0.317 -0.0673 0.9285 -0.3653 Baa -0.0060 -3.195 -1.140 -1.066 0.0607 0.6092 0.7907 6 H(1) Bbb -0.0040 -2.131 -0.760 -0.711 0.9148 -0.3508 0.2000 Bcc 0.0100 5.326 1.900 1.777 0.3992 0.7112 -0.5786 Baa -0.0065 -0.876 -0.313 -0.292 0.0145 0.6532 0.7571 7 C(13) Bbb -0.0031 -0.415 -0.148 -0.138 0.7408 -0.5155 0.4307 Bcc 0.0096 1.291 0.461 0.431 0.6716 0.5546 -0.4913 Baa -0.0080 -4.290 -1.531 -1.431 0.1057 0.8896 0.4444 8 H(1) Bbb -0.0026 -1.393 -0.497 -0.465 0.8530 -0.3108 0.4192 Bcc 0.0107 5.684 2.028 1.896 -0.5111 -0.3348 0.7917 Baa -0.0039 -0.524 -0.187 -0.175 0.0832 0.2095 0.9743 9 C(13) Bbb -0.0032 -0.430 -0.153 -0.143 0.7198 -0.6888 0.0867 Bcc 0.0071 0.954 0.340 0.318 0.6892 0.6940 -0.2081 Baa -0.0031 -1.661 -0.593 -0.554 -0.2472 0.1308 0.9601 10 H(1) Bbb -0.0024 -1.270 -0.453 -0.424 0.6913 -0.6705 0.2693 Bcc 0.0055 2.931 1.046 0.978 0.6790 0.7303 0.0753 Baa -0.0019 -1.027 -0.367 -0.343 -0.1988 0.6181 0.7605 11 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 0.7115 -0.4427 0.5458 Bcc 0.0034 1.797 0.641 0.600 0.6740 0.6496 -0.3518 Baa -0.0028 -0.377 -0.135 -0.126 -0.3463 0.8746 -0.3393 12 C(13) Bbb -0.0022 -0.297 -0.106 -0.099 0.1968 0.4214 0.8853 Bcc 0.0050 0.674 0.240 0.225 0.9172 0.2398 -0.3181 Baa -0.0018 -0.951 -0.339 -0.317 -0.2482 0.9510 -0.1841 13 H(1) Bbb -0.0017 -0.925 -0.330 -0.309 0.4008 0.2739 0.8742 Bcc 0.0035 1.875 0.669 0.626 0.8819 0.1432 -0.4492 Baa -0.0011 -0.613 -0.219 -0.204 -0.1229 0.6579 0.7430 14 H(1) Bbb -0.0011 -0.607 -0.217 -0.203 -0.3186 0.6829 -0.6574 Bcc 0.0023 1.220 0.435 0.407 0.9399 0.3175 -0.1256 Baa -0.0033 -1.784 -0.636 -0.595 0.0247 0.0351 0.9991 15 H(1) Bbb -0.0029 -1.527 -0.545 -0.510 -0.0638 0.9974 -0.0335 Bcc 0.0062 3.311 1.181 1.104 0.9977 0.0629 -0.0269 Baa -0.5019 36.317 12.959 12.114 -0.1291 0.7648 0.6312 16 O(17) Bbb -0.4365 31.583 11.270 10.535 0.8266 0.4346 -0.3575 Bcc 0.9384 -67.900 -24.228 -22.649 0.5478 -0.4756 0.6883 Baa -0.8357 60.473 21.578 20.172 0.3816 0.8832 0.2726 17 O(17) Bbb -0.8258 59.753 21.321 19.931 0.7401 -0.1152 -0.6626 Bcc 1.6615 -120.226 -42.900 -40.103 0.5538 -0.4545 0.6976 Baa -0.0959 -51.170 -18.259 -17.068 -0.6317 -0.2850 0.7209 18 H(1) Bbb -0.0782 -41.718 -14.886 -13.916 0.2035 0.8364 0.5090 Bcc 0.1741 92.887 33.145 30.984 0.7480 -0.4682 0.4704 Baa -0.5152 37.281 13.303 12.436 0.3538 0.7513 0.5571 19 O(17) Bbb -0.4517 32.681 11.661 10.901 -0.1464 -0.5437 0.8264 Bcc 0.9669 -69.962 -24.964 -23.337 0.9238 -0.3739 -0.0824 Baa -0.8366 60.536 21.601 20.193 0.4087 0.8356 -0.3670 20 O(17) Bbb -0.8333 60.299 21.516 20.114 0.1189 0.3500 0.9292 Bcc 1.6699 -120.835 -43.117 -40.306 0.9049 -0.4234 0.0436 --------------------------------------------------------------------------------- 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 0.000312765 -0.000841728 -0.000869597 2 1 -0.000219007 0.000169996 -0.003701527 3 1 -0.002398393 -0.002824385 0.000808058 4 1 0.003377126 -0.002220123 -0.000059378 5 6 -0.004567756 -0.003070926 0.002287738 6 1 0.001155588 -0.000823758 0.003185864 7 6 -0.000281239 -0.003884895 0.005764904 8 1 -0.000260217 0.002136987 0.002077004 9 6 -0.000752415 -0.000318077 -0.000557439 10 1 -0.000540359 -0.001846957 -0.003085874 11 1 -0.000759531 -0.002852634 0.002772720 12 6 -0.000721243 0.000497113 -0.000114798 13 1 -0.000614643 0.002001106 0.003545959 14 1 -0.003851881 -0.001772648 -0.000486885 15 1 -0.000211308 0.002843707 -0.002559787 16 8 0.005520567 -0.012477991 -0.010710994 17 8 0.008021949 0.013475473 0.011890995 18 1 0.001562687 0.001576818 0.000505612 19 8 -0.006420701 -0.008725620 -0.011910593 20 8 0.001648013 0.018958541 0.001218019 ------------------------------------------------------------------- Cartesian Forces: Max 0.018958541 RMS 0.005080390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019791365 RMS 0.003805570 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16752 0.00151 0.00210 0.00240 0.00338 Eigenvalues --- 0.00432 0.02162 0.03221 0.03310 0.03594 Eigenvalues --- 0.03727 0.03791 0.04396 0.04444 0.04502 Eigenvalues --- 0.04553 0.05162 0.05461 0.07059 0.07122 Eigenvalues --- 0.07508 0.08666 0.10285 0.10750 0.12137 Eigenvalues --- 0.12263 0.13755 0.14049 0.14263 0.15721 Eigenvalues --- 0.16325 0.16912 0.19732 0.21137 0.21631 Eigenvalues --- 0.23571 0.23774 0.24361 0.25669 0.28198 Eigenvalues --- 0.28542 0.30026 0.31032 0.32171 0.32623 Eigenvalues --- 0.32735 0.33039 0.33149 0.33327 0.33483 Eigenvalues --- 0.33576 0.33732 0.33980 0.39589 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.64770 0.64694 -0.25579 0.24593 -0.08006 R10 D46 D43 A32 A31 1 0.07315 0.06674 0.05645 -0.05449 -0.04048 RFO step: Lambda0=1.695156878D-06 Lambda=-4.37826048D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02386302 RMS(Int)= 0.00013639 Iteration 2 RMS(Cart)= 0.00013143 RMS(Int)= 0.00003085 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06846 -0.00361 0.00000 -0.01006 -0.01006 2.05839 R2 2.06798 -0.00374 0.00000 -0.01141 -0.01141 2.05657 R3 2.06835 -0.00402 0.00000 -0.01167 -0.01167 2.05668 R4 2.87820 -0.00685 0.00000 -0.01940 -0.01940 2.85880 R5 2.07547 -0.00343 0.00000 -0.00878 -0.00878 2.06670 R6 2.91445 -0.00803 0.00000 -0.01694 -0.01697 2.89748 R7 2.76920 -0.01029 0.00000 -0.03490 -0.03492 2.73428 R8 2.06646 -0.00295 0.00000 -0.00753 -0.00753 2.05893 R9 2.88424 -0.00732 0.00000 -0.02101 -0.02101 2.86323 R10 2.77663 -0.01049 0.00000 -0.03678 -0.03678 2.73985 R11 2.07259 -0.00360 0.00000 -0.01050 -0.01050 2.06209 R12 2.07712 -0.00403 0.00000 -0.01208 -0.01208 2.06504 R13 2.89725 -0.00644 0.00000 -0.02040 -0.02040 2.87686 R14 2.07282 -0.00408 0.00000 -0.01179 -0.01179 2.06103 R15 2.07036 -0.00426 0.00000 -0.01248 -0.01248 2.05787 R16 2.06873 -0.00380 0.00000 -0.01066 -0.01066 2.05807 R17 2.61082 -0.01979 0.00000 -0.05465 -0.05464 2.55617 R18 2.29343 -0.00680 0.00000 -0.03165 -0.03163 2.26181 R19 2.24342 -0.00752 0.00000 -0.02699 -0.02696 2.21646 R20 2.61347 -0.01892 0.00000 -0.05197 -0.05197 2.56150 A1 1.90195 0.00059 0.00000 0.00036 0.00035 1.90230 A2 1.89221 0.00073 0.00000 0.00317 0.00318 1.89538 A3 1.94091 -0.00100 0.00000 -0.00626 -0.00627 1.93464 A4 1.88657 0.00056 0.00000 0.00315 0.00315 1.88973 A5 1.92924 -0.00061 0.00000 -0.00166 -0.00167 1.92757 A6 1.91177 -0.00020 0.00000 0.00159 0.00159 1.91336 A7 1.93166 0.00055 0.00000 0.00013 0.00005 1.93171 A8 2.02924 -0.00234 0.00000 -0.01214 -0.01213 2.01711 A9 1.80423 0.00126 0.00000 0.00921 0.00920 1.81343 A10 1.91596 0.00085 0.00000 0.00108 0.00109 1.91705 A11 1.87825 -0.00002 0.00000 0.00976 0.00976 1.88801 A12 1.89576 -0.00018 0.00000 -0.00609 -0.00615 1.88961 A13 1.92009 0.00059 0.00000 -0.00089 -0.00090 1.91919 A14 2.02190 -0.00184 0.00000 -0.00637 -0.00632 2.01558 A15 1.85804 0.00003 0.00000 -0.00448 -0.00455 1.85349 A16 1.91895 0.00067 0.00000 -0.00065 -0.00070 1.91824 A17 1.84614 0.00012 0.00000 0.00638 0.00638 1.85253 A18 1.88935 0.00057 0.00000 0.00731 0.00733 1.89668 A19 1.90641 0.00015 0.00000 -0.00193 -0.00193 1.90448 A20 1.88178 0.00024 0.00000 0.00020 0.00021 1.88199 A21 1.97092 -0.00152 0.00000 -0.00610 -0.00610 1.96482 A22 1.85997 -0.00016 0.00000 0.00074 0.00072 1.86069 A23 1.92199 0.00068 0.00000 0.00267 0.00265 1.92464 A24 1.91908 0.00067 0.00000 0.00473 0.00472 1.92380 A25 1.94182 -0.00062 0.00000 -0.00373 -0.00374 1.93808 A26 1.92950 -0.00013 0.00000 0.00364 0.00364 1.93315 A27 1.93824 -0.00056 0.00000 -0.00343 -0.00344 1.93480 A28 1.88254 0.00047 0.00000 0.00240 0.00240 1.88494 A29 1.88399 0.00048 0.00000 0.00023 0.00022 1.88420 A30 1.88562 0.00042 0.00000 0.00111 0.00111 1.88673 A31 1.95375 -0.00294 0.00000 -0.00166 -0.00172 1.95203 A32 1.79775 0.00037 0.00000 0.00677 0.00681 1.80456 A33 2.81976 0.00009 0.00000 -0.01660 -0.01660 2.80316 A34 1.91769 -0.00270 0.00000 0.00232 0.00232 1.92001 A35 1.76490 -0.00001 0.00000 0.00700 0.00699 1.77189 D1 -3.13798 0.00055 0.00000 0.01212 0.01211 -3.12587 D2 -0.93670 0.00029 0.00000 0.00369 0.00374 -0.93296 D3 1.13853 -0.00034 0.00000 -0.00407 -0.00413 1.13440 D4 -1.02293 0.00021 0.00000 0.00723 0.00724 -1.01570 D5 1.17834 -0.00005 0.00000 -0.00119 -0.00114 1.17721 D6 -3.02962 -0.00067 0.00000 -0.00895 -0.00900 -3.03862 D7 1.05402 0.00040 0.00000 0.01109 0.01109 1.06511 D8 -3.02789 0.00014 0.00000 0.00267 0.00272 -3.02517 D9 -0.95266 -0.00048 0.00000 -0.00510 -0.00515 -0.95781 D10 -2.85080 0.00028 0.00000 0.01954 0.01954 -2.83125 D11 -0.66142 0.00024 0.00000 0.01285 0.01286 -0.64856 D12 1.43989 -0.00016 0.00000 0.01489 0.01493 1.45482 D13 -0.64166 -0.00010 0.00000 0.01080 0.01080 -0.63086 D14 1.54772 -0.00015 0.00000 0.00411 0.00411 1.55184 D15 -2.63415 -0.00055 0.00000 0.00615 0.00618 -2.62797 D16 1.40769 0.00025 0.00000 0.01963 0.01959 1.42728 D17 -2.68611 0.00020 0.00000 0.01294 0.01291 -2.67321 D18 -0.58480 -0.00019 0.00000 0.01498 0.01497 -0.56983 D19 -3.11246 0.00066 0.00000 -0.00410 -0.00406 -3.11652 D20 1.12612 -0.00056 0.00000 -0.01286 -0.01292 1.11320 D21 -0.94713 -0.00146 0.00000 -0.01626 -0.01627 -0.96340 D22 1.12365 -0.00018 0.00000 0.00252 0.00249 1.12613 D23 -0.89090 -0.00020 0.00000 0.00255 0.00252 -0.88838 D24 -3.01460 -0.00025 0.00000 0.00035 0.00032 -3.01428 D25 -2.96957 -0.00027 0.00000 -0.00428 -0.00429 -2.97386 D26 1.29906 -0.00029 0.00000 -0.00425 -0.00425 1.29481 D27 -0.82464 -0.00033 0.00000 -0.00646 -0.00646 -0.83110 D28 -0.96065 0.00055 0.00000 0.00702 0.00705 -0.95360 D29 -2.97520 0.00053 0.00000 0.00705 0.00709 -2.96811 D30 1.18428 0.00048 0.00000 0.00485 0.00489 1.18917 D31 1.68797 0.00102 0.00000 -0.00292 -0.00296 1.68501 D32 -0.35439 0.00027 0.00000 -0.00284 -0.00282 -0.35722 D33 -2.41048 -0.00085 0.00000 -0.00902 -0.00906 -2.41954 D34 1.06380 -0.00004 0.00000 0.00109 0.00110 1.06489 D35 -3.12805 0.00006 0.00000 0.00407 0.00407 -3.12398 D36 -1.03520 0.00014 0.00000 0.00562 0.00562 -1.02958 D37 -3.08314 -0.00041 0.00000 -0.00373 -0.00373 -3.08688 D38 -0.99181 -0.00031 0.00000 -0.00075 -0.00075 -0.99256 D39 1.10104 -0.00023 0.00000 0.00080 0.00079 1.10183 D40 -1.03872 0.00020 0.00000 0.00159 0.00160 -1.03712 D41 1.05261 0.00030 0.00000 0.00457 0.00458 1.05719 D42 -3.13772 0.00038 0.00000 0.00612 0.00612 -3.13160 D43 1.32266 0.00056 0.00000 0.01084 0.01069 1.33335 D44 -0.34869 -0.00016 0.00000 0.01845 0.01844 -0.33025 D45 0.02452 -0.00052 0.00000 -0.01867 -0.01865 0.00587 D46 -0.98546 -0.00088 0.00000 -0.00702 -0.00694 -0.99239 Item Value Threshold Converged? Maximum Force 0.019791 0.000450 NO RMS Force 0.003806 0.000300 NO Maximum Displacement 0.065402 0.001800 NO RMS Displacement 0.023847 0.001200 NO Predicted change in Energy=-2.226964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677357 2.173132 0.483936 2 1 0 -0.493946 1.887883 1.519054 3 1 0 0.112985 2.845855 0.156556 4 1 0 -1.623638 2.708439 0.433877 5 6 0 -0.735955 0.952955 -0.408440 6 1 0 -0.904302 1.243440 -1.449280 7 6 0 0.469648 0.009751 -0.319911 8 1 0 0.495279 -0.643922 -1.191206 9 6 0 1.814169 0.685256 -0.142012 10 1 0 1.831582 1.198704 0.820699 11 1 0 1.904735 1.457680 -0.909676 12 6 0 2.976937 -0.292534 -0.239474 13 1 0 3.003848 -0.772705 -1.218368 14 1 0 3.925979 0.220141 -0.089944 15 1 0 2.891428 -1.073113 0.515169 16 8 0 -1.905608 0.238723 0.055628 17 8 0 -2.093570 -0.915136 -0.624807 18 1 0 -1.272533 -1.649747 -0.157039 19 8 0 0.227461 -0.850073 0.822089 20 8 0 -0.317454 -2.021878 0.413081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089255 0.000000 3 H 1.088289 1.772703 0.000000 4 H 1.088351 1.768368 1.763986 0.000000 5 C 1.512813 2.155897 2.150114 2.139907 0.000000 6 H 2.157118 3.065079 2.486225 2.491977 1.093649 7 C 2.577209 2.799587 2.897881 3.497565 1.533281 8 H 3.480944 3.838504 3.760472 4.285911 2.163025 9 C 2.968718 3.087531 2.766108 4.030314 2.577941 10 H 2.712508 2.524034 2.471390 3.790446 2.857171 11 H 3.020137 3.440563 2.504845 3.977304 2.734818 12 C 4.467292 4.460231 4.267147 5.533943 3.919868 13 H 5.012691 5.177525 4.831302 6.021786 4.197620 14 H 5.033311 4.990589 4.636169 6.104447 4.729915 15 H 4.824450 4.608258 4.817329 5.890040 4.256280 16 O 2.331092 2.618041 3.298794 2.514375 1.446919 17 O 3.573846 3.874514 4.429951 3.804202 2.319417 18 H 3.921669 3.991279 4.714704 4.412057 2.669302 19 O 3.173770 2.915920 3.757116 4.029924 2.386060 20 O 4.211017 4.067008 4.893455 4.907388 3.114430 6 7 8 9 10 6 H 0.000000 7 C 2.164532 0.000000 8 H 2.363803 1.089541 0.000000 9 C 3.067670 1.515154 2.146390 0.000000 10 H 3.555259 2.137631 3.037883 1.091212 0.000000 11 H 2.868407 2.122215 2.546086 1.092771 1.751176 12 C 4.345902 2.526726 2.681024 1.522367 2.158609 13 H 4.403612 2.800292 2.512019 2.167840 3.068950 14 H 5.121187 3.470357 3.705278 2.163050 2.484623 15 H 4.861383 2.781182 2.972785 2.164310 2.525425 16 O 2.068047 2.415636 2.845684 3.751692 3.933636 17 O 2.598762 2.741981 2.663926 4.250267 4.686644 18 H 3.189985 2.411566 2.281741 3.870425 4.324948 19 O 3.289802 1.449868 2.041465 2.409226 2.602056 20 O 3.804613 2.298765 2.265620 3.490060 3.893155 11 12 13 14 15 11 H 0.000000 12 C 2.159175 0.000000 13 H 2.505586 1.090652 0.000000 14 H 2.507767 1.088980 1.763352 0.000000 15 H 3.067355 1.089083 1.762962 1.763226 0.000000 16 O 4.115384 4.920220 5.171926 5.833434 4.994362 17 O 4.658095 5.123100 5.133836 6.148976 5.116122 18 H 4.507504 4.461705 4.492556 5.524990 4.257105 19 O 3.337362 2.999564 3.446415 3.956792 2.690849 20 O 4.335335 3.777495 3.905522 4.825599 3.347760 16 17 18 19 20 16 O 0.000000 17 O 1.352668 0.000000 18 H 2.003080 1.196897 0.000000 19 O 2.514542 2.735860 1.961671 0.000000 20 O 2.785736 2.335954 1.172900 1.355487 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 -0.665676 2.174703 0.484990 2 1 0 -0.484855 1.887477 1.520017 3 1 0 0.129561 2.842071 0.158503 4 1 0 -1.608140 2.716685 0.434765 5 6 0 -0.732352 0.955567 -0.408243 6 1 0 -0.898067 1.247927 -1.448980 7 6 0 0.466539 0.003849 -0.319679 8 1 0 0.488063 -0.649403 -1.191400 9 6 0 1.815677 0.669763 -0.140577 10 1 0 1.836161 1.182430 0.822490 11 1 0 1.912103 1.442046 -0.907669 12 6 0 2.971596 -0.316114 -0.238051 13 1 0 2.995679 -0.795805 -1.217254 14 1 0 3.924136 0.189775 -0.087647 15 1 0 2.880177 -1.096578 0.516017 16 8 0 -1.907258 0.249266 0.054693 17 8 0 -2.102947 -0.902786 -0.626625 18 1 0 -1.287358 -1.643465 -0.158897 19 8 0 0.217672 -0.855016 0.821605 20 8 0 -0.335239 -2.022686 0.411504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1934863 1.3569937 0.9522688 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 521.2310511313 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 = 521.2189333807 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000504 -0.000107 0.003512 Ang= -0.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.831649840 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 0.000015070 0.000164996 -0.000024260 2 1 0.000012076 0.000003311 0.000001397 3 1 -0.000027304 0.000020794 0.000011530 4 1 -0.000025401 -0.000000436 0.000014831 5 6 0.000062725 0.000317056 -0.000133348 6 1 0.000042351 -0.000061569 -0.000035358 7 6 0.000159459 0.000135363 -0.000185119 8 1 0.000062362 0.000099642 -0.000078301 9 6 0.000089709 0.000108661 0.000022053 10 1 0.000027113 -0.000031000 0.000005775 11 1 -0.000010260 -0.000002866 -0.000022701 12 6 0.000070658 -0.000033886 -0.000000134 13 1 -0.000005044 -0.000009691 -0.000017944 14 1 0.000024527 0.000000009 0.000022165 15 1 -0.000014522 -0.000028756 -0.000012703 16 8 -0.000043895 0.001175719 0.000913322 17 8 -0.000606937 -0.001247924 -0.000717392 18 1 0.000169041 -0.000153313 -0.000329640 19 8 0.000576008 0.000889630 0.000639417 20 8 -0.000577735 -0.001345739 -0.000073590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345739 RMS 0.000382770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649092 RMS 0.000246006 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.16752 0.00115 0.00209 0.00234 0.00318 Eigenvalues --- 0.00410 0.02162 0.03220 0.03310 0.03593 Eigenvalues --- 0.03712 0.03790 0.04396 0.04443 0.04502 Eigenvalues --- 0.04552 0.05158 0.05461 0.07059 0.07122 Eigenvalues --- 0.07508 0.08675 0.10285 0.10748 0.12138 Eigenvalues --- 0.12263 0.13754 0.14051 0.14264 0.15724 Eigenvalues --- 0.16324 0.16956 0.19731 0.21152 0.21645 Eigenvalues --- 0.23570 0.23830 0.24364 0.25671 0.28426 Eigenvalues --- 0.28634 0.30039 0.31043 0.32170 0.32618 Eigenvalues --- 0.32735 0.33039 0.33144 0.33327 0.33483 Eigenvalues --- 0.33621 0.33730 0.33970 0.41551 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.64763 -0.64689 0.25592 -0.24647 0.07984 R10 D46 D43 A32 A31 1 -0.07310 -0.06663 -0.05668 0.05381 0.04008 RFO step: Lambda0=6.874189551D-10 Lambda=-3.64875393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01150913 RMS(Int)= 0.00011322 Iteration 2 RMS(Cart)= 0.00013439 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R2 2.05657 -0.00001 0.00000 -0.00014 -0.00014 2.05643 R3 2.05668 0.00002 0.00000 -0.00002 -0.00002 2.05666 R4 2.85880 0.00015 0.00000 0.00033 0.00033 2.85914 R5 2.06670 0.00001 0.00000 -0.00023 -0.00023 2.06647 R6 2.89748 0.00036 0.00000 0.00295 0.00298 2.90046 R7 2.73428 0.00049 0.00000 -0.00001 -0.00001 2.73427 R8 2.05893 0.00000 0.00000 0.00016 0.00016 2.05909 R9 2.86323 0.00017 0.00000 0.00064 0.00064 2.86386 R10 2.73985 0.00049 0.00000 0.00075 0.00077 2.74062 R11 2.06209 -0.00001 0.00000 -0.00009 -0.00009 2.06200 R12 2.06504 0.00001 0.00000 -0.00012 -0.00012 2.06492 R13 2.87686 0.00010 0.00000 0.00033 0.00033 2.87719 R14 2.06103 0.00002 0.00000 0.00000 0.00000 2.06103 R15 2.05787 0.00003 0.00000 -0.00002 -0.00002 2.05786 R16 2.05807 0.00001 0.00000 -0.00002 -0.00002 2.05805 R17 2.55617 0.00165 0.00000 0.00507 0.00506 2.56124 R18 2.26181 0.00028 0.00000 0.00116 0.00113 2.26294 R19 2.21646 0.00023 0.00000 -0.00067 -0.00070 2.21576 R20 2.56150 0.00152 0.00000 0.00392 0.00393 2.56543 A1 1.90230 -0.00001 0.00000 -0.00037 -0.00037 1.90193 A2 1.89538 0.00000 0.00000 -0.00020 -0.00020 1.89519 A3 1.93464 0.00000 0.00000 0.00032 0.00032 1.93495 A4 1.88973 -0.00001 0.00000 0.00032 0.00032 1.89005 A5 1.92757 0.00004 0.00000 0.00033 0.00033 1.92790 A6 1.91336 -0.00001 0.00000 -0.00041 -0.00041 1.91295 A7 1.93171 -0.00004 0.00000 0.00007 0.00006 1.93177 A8 2.01711 0.00017 0.00000 0.00132 0.00136 2.01847 A9 1.81343 -0.00008 0.00000 0.00032 0.00034 1.81377 A10 1.91705 -0.00010 0.00000 -0.00129 -0.00130 1.91575 A11 1.88801 0.00005 0.00000 -0.00022 -0.00020 1.88780 A12 1.88961 -0.00001 0.00000 -0.00020 -0.00025 1.88936 A13 1.91919 -0.00008 0.00000 -0.00062 -0.00065 1.91854 A14 2.01558 0.00015 0.00000 0.00123 0.00126 2.01684 A15 1.85349 -0.00001 0.00000 0.00144 0.00143 1.85493 A16 1.91824 -0.00006 0.00000 -0.00133 -0.00133 1.91691 A17 1.85253 0.00003 0.00000 0.00115 0.00115 1.85368 A18 1.89668 -0.00004 0.00000 -0.00177 -0.00177 1.89491 A19 1.90448 0.00001 0.00000 -0.00008 -0.00008 1.90440 A20 1.88199 0.00001 0.00000 0.00003 0.00003 1.88203 A21 1.96482 -0.00003 0.00000 -0.00048 -0.00048 1.96434 A22 1.86069 0.00001 0.00000 0.00044 0.00044 1.86114 A23 1.92464 -0.00001 0.00000 0.00011 0.00011 1.92475 A24 1.92380 0.00001 0.00000 0.00003 0.00003 1.92384 A25 1.93808 -0.00001 0.00000 -0.00019 -0.00019 1.93789 A26 1.93315 0.00002 0.00000 0.00021 0.00021 1.93335 A27 1.93480 0.00000 0.00000 -0.00015 -0.00015 1.93465 A28 1.88494 0.00000 0.00000 0.00021 0.00021 1.88515 A29 1.88420 -0.00001 0.00000 -0.00013 -0.00013 1.88407 A30 1.88673 0.00000 0.00000 0.00006 0.00006 1.88679 A31 1.95203 0.00025 0.00000 -0.00122 -0.00131 1.95072 A32 1.80456 -0.00001 0.00000 -0.00024 -0.00048 1.80408 A33 2.80316 -0.00007 0.00000 0.00121 0.00096 2.80412 A34 1.92001 0.00023 0.00000 0.00078 0.00072 1.92073 A35 1.77189 0.00005 0.00000 0.00046 0.00023 1.77212 D1 -3.12587 0.00001 0.00000 0.00044 0.00044 -3.12543 D2 -0.93296 -0.00002 0.00000 -0.00020 -0.00019 -0.93315 D3 1.13440 0.00001 0.00000 0.00048 0.00047 1.13486 D4 -1.01570 0.00002 0.00000 0.00040 0.00040 -1.01530 D5 1.17721 0.00000 0.00000 -0.00024 -0.00023 1.17698 D6 -3.03862 0.00002 0.00000 0.00044 0.00043 -3.03819 D7 1.06511 0.00002 0.00000 0.00074 0.00074 1.06585 D8 -3.02517 0.00000 0.00000 0.00010 0.00011 -3.02505 D9 -0.95781 0.00003 0.00000 0.00079 0.00077 -0.95704 D10 -2.83125 0.00006 0.00000 0.02056 0.02055 -2.81070 D11 -0.64856 0.00003 0.00000 0.01919 0.01918 -0.62937 D12 1.45482 0.00007 0.00000 0.01875 0.01876 1.47358 D13 -0.63086 0.00006 0.00000 0.02060 0.02060 -0.61026 D14 1.55184 0.00003 0.00000 0.01923 0.01924 1.57107 D15 -2.62797 0.00007 0.00000 0.01879 0.01881 -2.60916 D16 1.42728 0.00006 0.00000 0.01950 0.01948 1.44676 D17 -2.67321 0.00003 0.00000 0.01813 0.01812 -2.65509 D18 -0.56983 0.00007 0.00000 0.01769 0.01769 -0.55214 D19 -3.11652 -0.00007 0.00000 -0.01900 -0.01898 -3.13550 D20 1.11320 -0.00001 0.00000 -0.01915 -0.01913 1.09408 D21 -0.96340 0.00008 0.00000 -0.01738 -0.01733 -0.98073 D22 1.12613 0.00006 0.00000 0.00137 0.00137 1.12751 D23 -0.88838 0.00003 0.00000 0.00087 0.00088 -0.88751 D24 -3.01428 0.00004 0.00000 0.00112 0.00112 -3.01316 D25 -2.97386 0.00001 0.00000 0.00036 0.00036 -2.97350 D26 1.29481 -0.00001 0.00000 -0.00014 -0.00014 1.29467 D27 -0.83110 -0.00001 0.00000 0.00011 0.00011 -0.83099 D28 -0.95360 0.00000 0.00000 0.00001 0.00001 -0.95359 D29 -2.96811 -0.00002 0.00000 -0.00049 -0.00049 -2.96860 D30 1.18917 -0.00002 0.00000 -0.00024 -0.00024 1.18893 D31 1.68501 -0.00010 0.00000 -0.00743 -0.00749 1.67752 D32 -0.35722 -0.00002 0.00000 -0.00794 -0.00798 -0.36519 D33 -2.41954 0.00005 0.00000 -0.00610 -0.00613 -2.42567 D34 1.06489 0.00000 0.00000 0.00608 0.00608 1.07097 D35 -3.12398 0.00001 0.00000 0.00635 0.00635 -3.11763 D36 -1.02958 0.00002 0.00000 0.00647 0.00647 -1.02311 D37 -3.08688 0.00000 0.00000 0.00571 0.00571 -3.08116 D38 -0.99256 0.00001 0.00000 0.00598 0.00598 -0.98658 D39 1.10183 0.00001 0.00000 0.00610 0.00610 1.10794 D40 -1.03712 0.00001 0.00000 0.00634 0.00634 -1.03078 D41 1.05719 0.00002 0.00000 0.00661 0.00661 1.06380 D42 -3.13160 0.00002 0.00000 0.00673 0.00673 -3.12487 D43 1.33335 -0.00001 0.00000 -0.00764 -0.00776 1.32559 D44 -0.33025 0.00010 0.00000 0.07382 0.07381 -0.25644 D45 0.00587 -0.00002 0.00000 -0.06648 -0.06648 -0.06060 D46 -0.99239 0.00008 0.00000 0.00510 0.00510 -0.98729 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.039843 0.001800 NO RMS Displacement 0.011519 0.001200 NO Predicted change in Energy=-1.851820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674799 2.178704 0.475871 2 1 0 -0.481447 1.903898 1.512011 3 1 0 0.110838 2.850359 0.135472 4 1 0 -1.623038 2.710822 0.429278 5 6 0 -0.738422 0.949969 -0.404639 6 1 0 -0.916316 1.230254 -1.446559 7 6 0 0.470688 0.008369 -0.319649 8 1 0 0.499936 -0.638449 -1.196033 9 6 0 1.814255 0.684639 -0.134718 10 1 0 1.829556 1.190590 0.831934 11 1 0 1.904898 1.462742 -0.896526 12 6 0 2.978264 -0.291347 -0.238004 13 1 0 3.010435 -0.759426 -1.222580 14 1 0 3.926273 0.219752 -0.077019 15 1 0 2.888952 -1.081264 0.506398 16 8 0 -1.902431 0.237338 0.075774 17 8 0 -2.105934 -0.913504 -0.610606 18 1 0 -1.272815 -1.650952 -0.167796 19 8 0 0.230495 -0.860184 0.816672 20 8 0 -0.319698 -2.029458 0.400648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089261 0.000000 3 H 1.088217 1.772413 0.000000 4 H 1.088337 1.768239 1.764120 0.000000 5 C 1.512989 2.156285 2.150453 2.139758 0.000000 6 H 2.157226 3.065297 2.486485 2.492047 1.093528 7 C 2.579796 2.802601 2.900610 3.499691 1.534856 8 H 3.480175 3.841894 3.754476 4.285589 2.164003 9 C 2.966553 3.077102 2.768570 4.029701 2.580585 10 H 2.715685 2.512379 2.488752 3.793896 2.860337 11 H 3.008473 3.419110 2.491818 3.970113 2.737158 12 C 4.467174 4.455475 4.269888 5.534462 3.922039 13 H 5.009820 5.173444 4.825196 6.019994 4.200594 14 H 5.031207 4.978892 4.639266 6.103820 4.732857 15 H 4.829973 4.613246 4.828371 5.894397 4.256024 16 O 2.331537 2.619045 3.299197 2.514190 1.446913 17 O 3.576358 3.883583 4.431408 3.801353 2.320570 18 H 3.929147 4.010608 4.718927 4.416359 2.665794 19 O 3.189129 2.937773 3.774451 4.041998 2.388945 20 O 4.223788 4.090548 4.905945 4.916276 3.114611 6 7 8 9 10 6 H 0.000000 7 C 2.164882 0.000000 8 H 2.358090 1.089623 0.000000 9 C 3.078091 1.515491 2.145784 0.000000 10 H 3.568322 2.137829 3.037421 1.091163 0.000000 11 H 2.883720 2.122486 2.545315 1.092708 1.751376 12 C 4.352429 2.526744 2.679629 1.522542 2.158804 13 H 4.407763 2.802697 2.513553 2.167859 3.068887 14 H 5.132974 3.470536 3.705198 2.163347 2.482931 15 H 4.861813 2.778066 2.966776 2.164351 2.527768 16 O 2.067802 2.416709 2.855848 3.749419 3.925328 17 O 2.590311 2.751998 2.684947 4.260096 4.690013 18 H 3.172330 2.411682 2.285843 3.871186 4.324179 19 O 3.287449 1.450276 2.042730 2.408301 2.600558 20 O 3.793923 2.301364 2.270704 3.493808 3.895383 11 12 13 14 15 11 H 0.000000 12 C 2.159304 0.000000 13 H 2.503308 1.090653 0.000000 14 H 2.510492 1.088971 1.763479 0.000000 15 H 3.067331 1.089073 1.762868 1.763250 0.000000 16 O 4.116156 4.919264 5.178371 5.830733 4.988136 17 O 4.670661 5.135659 5.155142 6.160886 5.121009 18 H 4.508214 4.463758 4.500403 5.526146 4.254338 19 O 3.336863 2.997691 3.449169 3.952685 2.685617 20 O 4.339003 3.782256 3.916330 4.828601 3.347491 16 17 18 19 20 16 O 0.000000 17 O 1.355348 0.000000 18 H 2.005338 1.197496 0.000000 19 O 2.510550 2.738407 1.963271 0.000000 20 O 2.783694 2.336371 1.172530 1.357568 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 -0.659233 2.183165 0.473242 2 1 0 -0.470237 1.906415 1.509668 3 1 0 0.132905 2.847981 0.134487 4 1 0 -1.602675 2.723600 0.425020 5 6 0 -0.731997 0.955255 -0.407711 6 1 0 -0.905477 1.237350 -1.449886 7 6 0 0.468639 0.003053 -0.320713 8 1 0 0.493843 -0.643779 -1.197213 9 6 0 1.817743 0.667455 -0.133097 10 1 0 1.835680 1.173011 0.833716 11 1 0 1.916638 1.444920 -0.894528 12 6 0 2.973330 -0.318689 -0.234469 13 1 0 3.003229 -0.786787 -1.219107 14 1 0 3.925487 0.184027 -0.071580 15 1 0 2.875695 -1.107975 0.509556 16 8 0 -1.903114 0.252752 0.070341 17 8 0 -2.115431 -0.896088 -0.616722 18 1 0 -1.289647 -1.640932 -0.172553 19 8 0 0.218707 -0.863639 0.814927 20 8 0 -0.340954 -2.027934 0.397568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1916441 1.3566589 0.9491501 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 520.8998575534 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 = 520.8877432279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000437 -0.000351 0.001065 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.831658798 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000012428 -0.000046992 0.000049818 2 1 -0.000014073 0.000003761 0.000018984 3 1 0.000018179 0.000015244 -0.000002426 4 1 -0.000012506 0.000017472 -0.000007549 5 6 0.000130686 -0.000021251 0.000072549 6 1 -0.000041098 0.000018900 0.000005223 7 6 -0.000052976 0.000061725 -0.000081970 8 1 -0.000031662 -0.000069280 0.000028843 9 6 -0.000020857 -0.000033422 0.000007040 10 1 0.000003558 0.000018995 0.000012812 11 1 0.000018947 0.000008580 -0.000010082 12 6 -0.000016377 -0.000013071 -0.000001755 13 1 0.000004535 -0.000008251 -0.000019929 14 1 0.000017916 0.000012489 -0.000008235 15 1 0.000012048 -0.000008059 0.000017121 16 8 -0.000149528 -0.000238480 -0.000279767 17 8 0.000126502 0.000251556 0.000043593 18 1 -0.000183426 0.000036916 0.000246042 19 8 -0.000040077 -0.000211731 -0.000024427 20 8 0.000242637 0.000204901 -0.000065887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279767 RMS 0.000095083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318732 RMS 0.000047217 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.16753 0.00155 0.00209 0.00241 0.00343 Eigenvalues --- 0.00435 0.02161 0.03221 0.03311 0.03594 Eigenvalues --- 0.03719 0.03790 0.04396 0.04443 0.04502 Eigenvalues --- 0.04552 0.05161 0.05470 0.07060 0.07120 Eigenvalues --- 0.07508 0.08664 0.10285 0.10750 0.12138 Eigenvalues --- 0.12263 0.13755 0.14051 0.14264 0.15725 Eigenvalues --- 0.16324 0.16960 0.19731 0.21156 0.21643 Eigenvalues --- 0.23570 0.23830 0.24369 0.25671 0.28418 Eigenvalues --- 0.28627 0.30038 0.31058 0.32170 0.32623 Eigenvalues --- 0.32735 0.33039 0.33147 0.33327 0.33483 Eigenvalues --- 0.33621 0.33737 0.33974 0.41462 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.64757 0.64694 -0.25598 0.24661 -0.08032 R10 D46 D43 A32 A31 1 0.07351 0.06486 0.05573 -0.05334 -0.04052 RFO step: Lambda0=1.310361514D-09 Lambda=-7.84064135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507191 RMS(Int)= 0.00002480 Iteration 2 RMS(Cart)= 0.00002915 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00001 0.00000 0.00001 0.00001 2.05841 R2 2.05643 0.00002 0.00000 0.00009 0.00009 2.05652 R3 2.05666 0.00002 0.00000 0.00007 0.00007 2.05673 R4 2.85914 0.00002 0.00000 0.00002 0.00002 2.85915 R5 2.06647 0.00001 0.00000 0.00013 0.00013 2.06659 R6 2.90046 0.00000 0.00000 -0.00107 -0.00106 2.89939 R7 2.73427 0.00001 0.00000 0.00068 0.00068 2.73495 R8 2.05909 0.00002 0.00000 -0.00004 -0.00004 2.05905 R9 2.86386 0.00001 0.00000 -0.00004 -0.00004 2.86382 R10 2.74062 -0.00001 0.00000 0.00025 0.00025 2.74088 R11 2.06200 0.00002 0.00000 0.00006 0.00006 2.06206 R12 2.06492 0.00001 0.00000 0.00008 0.00008 2.06500 R13 2.87719 0.00002 0.00000 0.00005 0.00005 2.87723 R14 2.06103 0.00002 0.00000 0.00005 0.00005 2.06108 R15 2.05786 0.00002 0.00000 0.00007 0.00007 2.05792 R16 2.05805 0.00002 0.00000 0.00004 0.00004 2.05809 R17 2.56124 -0.00032 0.00000 -0.00076 -0.00076 2.56047 R18 2.26294 0.00002 0.00000 -0.00010 -0.00011 2.26283 R19 2.21576 0.00007 0.00000 0.00075 0.00075 2.21651 R20 2.56543 -0.00026 0.00000 -0.00036 -0.00036 2.56507 A1 1.90193 0.00000 0.00000 0.00021 0.00021 1.90213 A2 1.89519 -0.00001 0.00000 0.00006 0.00006 1.89525 A3 1.93495 0.00001 0.00000 -0.00008 -0.00008 1.93487 A4 1.89005 0.00000 0.00000 -0.00018 -0.00018 1.88987 A5 1.92790 0.00000 0.00000 -0.00006 -0.00006 1.92784 A6 1.91295 0.00000 0.00000 0.00006 0.00006 1.91301 A7 1.93177 0.00001 0.00000 0.00002 0.00002 1.93178 A8 2.01847 0.00001 0.00000 -0.00022 -0.00021 2.01825 A9 1.81377 -0.00001 0.00000 -0.00038 -0.00038 1.81339 A10 1.91575 -0.00001 0.00000 0.00013 0.00013 1.91589 A11 1.88780 -0.00004 0.00000 -0.00018 -0.00018 1.88763 A12 1.88936 0.00002 0.00000 0.00062 0.00061 1.88997 A13 1.91854 -0.00001 0.00000 0.00009 0.00009 1.91863 A14 2.01684 0.00001 0.00000 -0.00045 -0.00044 2.01640 A15 1.85493 0.00003 0.00000 -0.00012 -0.00012 1.85480 A16 1.91691 0.00001 0.00000 0.00047 0.00047 1.91738 A17 1.85368 -0.00001 0.00000 -0.00049 -0.00049 1.85319 A18 1.89491 -0.00004 0.00000 0.00046 0.00046 1.89537 A19 1.90440 0.00000 0.00000 0.00007 0.00007 1.90447 A20 1.88203 0.00000 0.00000 0.00002 0.00002 1.88204 A21 1.96434 0.00002 0.00000 0.00013 0.00013 1.96446 A22 1.86114 0.00000 0.00000 -0.00010 -0.00010 1.86104 A23 1.92475 0.00000 0.00000 -0.00004 -0.00004 1.92471 A24 1.92384 -0.00002 0.00000 -0.00009 -0.00009 1.92374 A25 1.93789 0.00000 0.00000 0.00004 0.00004 1.93793 A26 1.93335 -0.00001 0.00000 -0.00011 -0.00011 1.93325 A27 1.93465 0.00001 0.00000 0.00009 0.00009 1.93474 A28 1.88515 0.00000 0.00000 -0.00007 -0.00007 1.88508 A29 1.88407 0.00000 0.00000 0.00006 0.00006 1.88413 A30 1.88679 0.00000 0.00000 -0.00002 -0.00002 1.88678 A31 1.95072 0.00000 0.00000 0.00085 0.00083 1.95154 A32 1.80408 -0.00001 0.00000 0.00022 0.00017 1.80425 A33 2.80412 0.00006 0.00000 0.00062 0.00057 2.80469 A34 1.92073 -0.00004 0.00000 -0.00027 -0.00029 1.92044 A35 1.77212 0.00000 0.00000 0.00002 -0.00003 1.77209 D1 -3.12543 -0.00003 0.00000 0.00012 0.00012 -3.12531 D2 -0.93315 -0.00002 0.00000 0.00014 0.00015 -0.93301 D3 1.13486 0.00001 0.00000 0.00053 0.00052 1.13539 D4 -1.01530 -0.00002 0.00000 0.00029 0.00029 -1.01501 D5 1.17698 -0.00001 0.00000 0.00031 0.00031 1.17729 D6 -3.03819 0.00002 0.00000 0.00069 0.00069 -3.03750 D7 1.06585 -0.00003 0.00000 0.00006 0.00007 1.06592 D8 -3.02505 -0.00001 0.00000 0.00008 0.00009 -3.02497 D9 -0.95704 0.00002 0.00000 0.00047 0.00047 -0.95657 D10 -2.81070 -0.00005 0.00000 -0.00922 -0.00922 -2.81992 D11 -0.62937 -0.00003 0.00000 -0.00885 -0.00885 -0.63822 D12 1.47358 -0.00005 0.00000 -0.00863 -0.00863 1.46495 D13 -0.61026 -0.00002 0.00000 -0.00925 -0.00925 -0.61951 D14 1.57107 0.00000 0.00000 -0.00889 -0.00888 1.56219 D15 -2.60916 -0.00002 0.00000 -0.00867 -0.00866 -2.61782 D16 1.44676 -0.00006 0.00000 -0.00903 -0.00903 1.43773 D17 -2.65509 -0.00004 0.00000 -0.00866 -0.00867 -2.66376 D18 -0.55214 -0.00006 0.00000 -0.00845 -0.00845 -0.56058 D19 -3.13550 0.00002 0.00000 0.00890 0.00890 -3.12660 D20 1.09408 0.00003 0.00000 0.00915 0.00915 1.10323 D21 -0.98073 0.00004 0.00000 0.00875 0.00875 -0.97198 D22 1.12751 0.00000 0.00000 0.00023 0.00023 1.12773 D23 -0.88751 0.00000 0.00000 0.00029 0.00029 -0.88721 D24 -3.01316 0.00000 0.00000 0.00032 0.00032 -3.01285 D25 -2.97350 0.00001 0.00000 0.00040 0.00040 -2.97310 D26 1.29467 0.00001 0.00000 0.00047 0.00047 1.29514 D27 -0.83099 0.00002 0.00000 0.00049 0.00049 -0.83050 D28 -0.95359 -0.00002 0.00000 0.00033 0.00034 -0.95325 D29 -2.96860 -0.00002 0.00000 0.00040 0.00040 -2.96820 D30 1.18893 -0.00001 0.00000 0.00042 0.00042 1.18935 D31 1.67752 -0.00002 0.00000 0.00271 0.00270 1.68021 D32 -0.36519 -0.00002 0.00000 0.00289 0.00288 -0.36231 D33 -2.42567 0.00000 0.00000 0.00237 0.00236 -2.42331 D34 1.07097 0.00000 0.00000 -0.00192 -0.00192 1.06905 D35 -3.11763 -0.00001 0.00000 -0.00205 -0.00205 -3.11968 D36 -1.02311 -0.00001 0.00000 -0.00208 -0.00208 -1.02520 D37 -3.08116 0.00001 0.00000 -0.00177 -0.00177 -3.08293 D38 -0.98658 0.00000 0.00000 -0.00190 -0.00190 -0.98848 D39 1.10794 0.00000 0.00000 -0.00193 -0.00193 1.10601 D40 -1.03078 0.00000 0.00000 -0.00197 -0.00197 -1.03275 D41 1.06380 -0.00001 0.00000 -0.00210 -0.00210 1.06170 D42 -3.12487 -0.00001 0.00000 -0.00213 -0.00213 -3.12700 D43 1.32559 -0.00007 0.00000 0.00263 0.00259 1.32818 D44 -0.25644 -0.00006 0.00000 -0.03390 -0.03390 -0.29034 D45 -0.06060 0.00006 0.00000 0.03062 0.03062 -0.02998 D46 -0.98729 0.00000 0.00000 -0.00166 -0.00165 -0.98894 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.018088 0.001800 NO RMS Displacement 0.005077 0.001200 NO Predicted change in Energy=-3.931699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676472 2.176714 0.479376 2 1 0 -0.487882 1.897562 1.515236 3 1 0 0.111111 2.849155 0.144930 4 1 0 -1.624076 2.709851 0.430724 5 6 0 -0.737176 0.951521 -0.406277 6 1 0 -0.910161 1.236082 -1.447934 7 6 0 0.470428 0.009079 -0.319377 8 1 0 0.498053 -0.640775 -1.193538 9 6 0 1.814640 0.684886 -0.137645 10 1 0 1.831255 1.193716 0.827511 11 1 0 1.905169 1.460752 -0.901808 12 6 0 2.977986 -0.292112 -0.239181 13 1 0 3.007864 -0.764516 -1.221790 14 1 0 3.926560 0.219369 -0.082566 15 1 0 2.890070 -1.078708 0.508928 16 8 0 -1.904629 0.238490 0.066203 17 8 0 -2.100964 -0.914900 -0.617185 18 1 0 -1.272991 -1.650744 -0.162376 19 8 0 0.229798 -0.855850 0.819783 20 8 0 -0.318893 -2.026725 0.406914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089265 0.000000 3 H 1.088263 1.772586 0.000000 4 H 1.088374 1.768309 1.764074 0.000000 5 C 1.512999 2.156236 2.150450 2.139834 0.000000 6 H 2.157296 3.065331 2.486407 2.492193 1.093594 7 C 2.579152 2.801880 2.900124 3.499110 1.534293 8 H 3.480861 3.840922 3.757770 4.285832 2.163556 9 C 2.968484 3.082889 2.768739 4.030917 2.579732 10 H 2.715912 2.519278 2.483000 3.794130 2.859673 11 H 3.014156 3.429227 2.498393 3.973847 2.736211 12 C 4.468387 4.459248 4.270137 5.535299 3.921348 13 H 5.011898 5.176699 4.828842 6.021370 4.199424 14 H 5.033376 4.985640 4.639524 6.105369 4.731941 15 H 4.828960 4.613176 4.825268 5.893794 4.256329 16 O 2.331479 2.619044 3.299239 2.513805 1.447272 17 O 3.576269 3.880617 4.431952 3.803203 2.321190 18 H 3.926464 4.002656 4.717973 4.414728 2.668027 19 O 3.183339 2.929163 3.767834 4.037628 2.388483 20 O 4.219243 4.081294 4.901810 4.913168 3.115475 6 7 8 9 10 6 H 0.000000 7 C 2.164533 0.000000 8 H 2.360164 1.089602 0.000000 9 C 3.073307 1.515469 2.146087 0.000000 10 H 3.562978 2.137889 3.037669 1.091197 0.000000 11 H 2.876598 2.122513 2.545879 1.092753 1.751375 12 C 4.349040 2.526854 2.680006 1.522567 2.158821 13 H 4.405049 2.802031 2.513018 2.167930 3.068993 14 H 5.127554 3.470613 3.705236 2.163319 2.483525 15 H 4.860999 2.779215 2.968488 2.164456 2.527151 16 O 2.068034 2.417063 2.851829 3.751504 3.930506 17 O 2.595164 2.748542 2.676231 4.256903 4.689963 18 H 3.180891 2.412296 2.284716 3.871595 4.325180 19 O 3.289107 1.450411 2.042469 2.408788 2.601048 20 O 3.799469 2.301092 2.269295 3.493041 3.895033 11 12 13 14 15 11 H 0.000000 12 C 2.159292 0.000000 13 H 2.504025 1.090678 0.000000 14 H 2.509624 1.089006 1.763481 0.000000 15 H 3.067419 1.089095 1.762945 1.763287 0.000000 16 O 4.116494 4.920846 5.176633 5.833118 4.992008 17 O 4.666244 5.130933 5.146676 6.156576 5.119118 18 H 4.508755 4.463472 4.498163 5.526213 4.255461 19 O 3.337273 2.998624 3.448770 3.954287 2.687628 20 O 4.338398 3.780969 3.913202 4.827877 3.347623 16 17 18 19 20 16 O 0.000000 17 O 1.354944 0.000000 18 H 2.005098 1.197438 0.000000 19 O 2.514207 2.738761 1.963382 0.000000 20 O 2.786008 2.336816 1.172926 1.357376 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 -0.662942 2.179771 0.478648 2 1 0 -0.477854 1.898548 1.514579 3 1 0 0.130308 2.846212 0.145590 4 1 0 -1.606277 2.720346 0.429118 5 6 0 -0.732127 0.955605 -0.407804 6 1 0 -0.901561 1.242117 -1.449510 7 6 0 0.467944 0.003678 -0.319941 8 1 0 0.491579 -0.645866 -1.194450 9 6 0 1.817180 0.668824 -0.136118 10 1 0 1.836563 1.176948 0.829358 11 1 0 1.914751 1.444399 -0.899709 12 6 0 2.972961 -0.317203 -0.236767 13 1 0 3.000377 -0.789256 -1.219616 14 1 0 3.925316 0.186737 -0.078657 15 1 0 2.877939 -1.103519 0.510766 16 8 0 -1.905727 0.251471 0.062786 17 8 0 -2.110231 -0.899947 -0.621529 18 1 0 -1.288626 -1.642522 -0.166113 19 8 0 0.219104 -0.860000 0.818405 20 8 0 -0.338223 -2.026298 0.404155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1911682 1.3561778 0.9500700 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 520.9157897428 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 = 520.9036741632 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 0.000156 -0.000558 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.831662642 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000000091 -0.000002294 0.000002320 2 1 0.000001699 -0.000001095 0.000003397 3 1 0.000003313 0.000000649 0.000001348 4 1 0.000000680 0.000001734 0.000002430 5 6 -0.000005069 -0.000009849 -0.000004157 6 1 -0.000000218 0.000002820 -0.000000688 7 6 -0.000007691 -0.000005287 0.000000351 8 1 -0.000003681 -0.000001875 -0.000000992 9 6 -0.000001234 -0.000002782 -0.000000271 10 1 0.000000414 -0.000000133 0.000001722 11 1 0.000000474 0.000001180 -0.000000914 12 6 -0.000000747 -0.000001373 -0.000001232 13 1 -0.000000613 -0.000000970 -0.000003038 14 1 0.000001361 -0.000001347 -0.000000902 15 1 -0.000000476 -0.000002869 -0.000001015 16 8 0.000002907 -0.000052659 -0.000020441 17 8 0.000015294 0.000060459 0.000031936 18 1 0.000005952 0.000005576 -0.000008735 19 8 -0.000032244 -0.000040976 -0.000017420 20 8 0.000019971 0.000051092 0.000016300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060459 RMS 0.000015756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067671 RMS 0.000009898 Search for a saddle point. Step number 4 out of a maximum of 111 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 --- -0.16752 0.00158 0.00209 0.00242 0.00343 Eigenvalues --- 0.00433 0.02168 0.03221 0.03312 0.03594 Eigenvalues --- 0.03716 0.03790 0.04396 0.04443 0.04502 Eigenvalues --- 0.04552 0.05160 0.05465 0.07059 0.07122 Eigenvalues --- 0.07508 0.08671 0.10285 0.10750 0.12138 Eigenvalues --- 0.12263 0.13754 0.14052 0.14264 0.15724 Eigenvalues --- 0.16324 0.16957 0.19732 0.21153 0.21646 Eigenvalues --- 0.23571 0.23830 0.24367 0.25674 0.28428 Eigenvalues --- 0.28635 0.30040 0.31051 0.32170 0.32621 Eigenvalues --- 0.32735 0.33039 0.33146 0.33327 0.33483 Eigenvalues --- 0.33620 0.33733 0.33972 0.41579 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.64759 -0.64691 0.25589 -0.24660 0.08012 R10 D46 D43 A32 A31 1 -0.07334 -0.06567 -0.05615 0.05359 0.04035 RFO step: Lambda0=9.042905313D-13 Lambda=-3.66479029D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008320 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 R2 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 R3 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R4 2.85915 0.00000 0.00000 0.00000 0.00000 2.85915 R5 2.06659 0.00000 0.00000 0.00000 0.00000 2.06660 R6 2.89939 -0.00001 0.00000 -0.00002 -0.00002 2.89937 R7 2.73495 -0.00002 0.00000 -0.00003 -0.00003 2.73492 R8 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R9 2.86382 0.00000 0.00000 -0.00001 -0.00001 2.86381 R10 2.74088 -0.00001 0.00000 0.00002 0.00002 2.74090 R11 2.06206 0.00000 0.00000 0.00001 0.00001 2.06207 R12 2.06500 0.00000 0.00000 0.00001 0.00001 2.06501 R13 2.87723 0.00000 0.00000 0.00001 0.00001 2.87724 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 R16 2.05809 0.00000 0.00000 0.00001 0.00001 2.05810 R17 2.56047 -0.00007 0.00000 -0.00019 -0.00019 2.56029 R18 2.26283 -0.00001 0.00000 0.00003 0.00003 2.26286 R19 2.21651 -0.00001 0.00000 -0.00002 -0.00002 2.21649 R20 2.56507 -0.00006 0.00000 -0.00017 -0.00017 2.56490 A1 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A3 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A4 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A5 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A6 1.91301 0.00000 0.00000 0.00001 0.00001 1.91301 A7 1.93178 0.00000 0.00000 0.00002 0.00002 1.93180 A8 2.01825 0.00000 0.00000 0.00000 0.00000 2.01825 A9 1.81339 0.00000 0.00000 0.00002 0.00002 1.81341 A10 1.91589 0.00000 0.00000 0.00005 0.00005 1.91594 A11 1.88763 0.00000 0.00000 0.00001 0.00001 1.88764 A12 1.88997 0.00000 0.00000 -0.00010 -0.00010 1.88987 A13 1.91863 0.00000 0.00000 0.00002 0.00002 1.91865 A14 2.01640 0.00000 0.00000 0.00003 0.00003 2.01643 A15 1.85480 0.00000 0.00000 -0.00009 -0.00009 1.85471 A16 1.91738 0.00000 0.00000 0.00003 0.00003 1.91740 A17 1.85319 0.00000 0.00000 -0.00002 -0.00002 1.85317 A18 1.89537 0.00000 0.00000 0.00003 0.00003 1.89540 A19 1.90447 0.00000 0.00000 -0.00001 -0.00001 1.90446 A20 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A21 1.96446 0.00000 0.00000 0.00001 0.00001 1.96448 A22 1.86104 0.00000 0.00000 -0.00001 -0.00001 1.86103 A23 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A24 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A25 1.93793 0.00000 0.00000 0.00000 0.00000 1.93793 A26 1.93325 0.00000 0.00000 0.00000 0.00000 1.93324 A27 1.93474 0.00000 0.00000 0.00000 0.00000 1.93475 A28 1.88508 0.00000 0.00000 0.00000 0.00000 1.88508 A29 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A30 1.88678 0.00000 0.00000 0.00000 0.00000 1.88677 A31 1.95154 -0.00002 0.00000 -0.00005 -0.00005 1.95149 A32 1.80425 0.00000 0.00000 0.00000 0.00000 1.80426 A33 2.80469 0.00000 0.00000 -0.00013 -0.00013 2.80455 A34 1.92044 -0.00001 0.00000 -0.00002 -0.00002 1.92043 A35 1.77209 0.00000 0.00000 -0.00003 -0.00003 1.77206 D1 -3.12531 0.00000 0.00000 -0.00011 -0.00011 -3.12542 D2 -0.93301 0.00000 0.00000 -0.00003 -0.00003 -0.93304 D3 1.13539 0.00000 0.00000 -0.00015 -0.00015 1.13524 D4 -1.01501 0.00000 0.00000 -0.00012 -0.00012 -1.01513 D5 1.17729 0.00000 0.00000 -0.00004 -0.00004 1.17725 D6 -3.03750 0.00000 0.00000 -0.00015 -0.00015 -3.03766 D7 1.06592 0.00000 0.00000 -0.00011 -0.00011 1.06581 D8 -3.02497 0.00000 0.00000 -0.00003 -0.00003 -3.02500 D9 -0.95657 0.00000 0.00000 -0.00015 -0.00015 -0.95672 D10 -2.81992 0.00000 0.00000 -0.00006 -0.00006 -2.81998 D11 -0.63822 0.00000 0.00000 0.00001 0.00001 -0.63821 D12 1.46495 0.00000 0.00000 0.00001 0.00001 1.46496 D13 -0.61951 0.00000 0.00000 0.00000 0.00000 -0.61951 D14 1.56219 0.00000 0.00000 0.00008 0.00008 1.56227 D15 -2.61782 0.00000 0.00000 0.00007 0.00007 -2.61775 D16 1.43773 0.00000 0.00000 -0.00001 -0.00001 1.43771 D17 -2.66376 0.00000 0.00000 0.00006 0.00006 -2.66370 D18 -0.56058 0.00000 0.00000 0.00005 0.00005 -0.56053 D19 -3.12660 0.00000 0.00000 -0.00015 -0.00015 -3.12674 D20 1.10323 0.00000 0.00000 -0.00018 -0.00018 1.10305 D21 -0.97198 -0.00001 0.00000 -0.00019 -0.00019 -0.97217 D22 1.12773 0.00000 0.00000 -0.00007 -0.00007 1.12766 D23 -0.88721 0.00000 0.00000 -0.00006 -0.00006 -0.88727 D24 -3.01285 0.00000 0.00000 -0.00007 -0.00007 -3.01291 D25 -2.97310 0.00000 0.00000 0.00000 0.00000 -2.97310 D26 1.29514 0.00000 0.00000 0.00001 0.00001 1.29514 D27 -0.83050 0.00000 0.00000 0.00000 0.00000 -0.83049 D28 -0.95325 0.00000 0.00000 0.00000 0.00000 -0.95325 D29 -2.96820 0.00000 0.00000 0.00001 0.00001 -2.96819 D30 1.18935 0.00000 0.00000 0.00001 0.00001 1.18936 D31 1.68021 0.00001 0.00000 0.00015 0.00015 1.68036 D32 -0.36231 0.00001 0.00000 0.00019 0.00019 -0.36212 D33 -2.42331 0.00000 0.00000 0.00015 0.00015 -2.42316 D34 1.06905 0.00000 0.00000 0.00007 0.00007 1.06912 D35 -3.11968 0.00000 0.00000 0.00006 0.00006 -3.11962 D36 -1.02520 0.00000 0.00000 0.00006 0.00006 -1.02514 D37 -3.08293 0.00000 0.00000 0.00007 0.00007 -3.08286 D38 -0.98848 0.00000 0.00000 0.00006 0.00006 -0.98842 D39 1.10601 0.00000 0.00000 0.00006 0.00006 1.10607 D40 -1.03275 0.00000 0.00000 0.00006 0.00006 -1.03269 D41 1.06170 0.00000 0.00000 0.00005 0.00005 1.06176 D42 -3.12700 0.00000 0.00000 0.00005 0.00005 -3.12695 D43 1.32818 0.00001 0.00000 0.00009 0.00009 1.32827 D44 -0.29034 0.00000 0.00000 0.00087 0.00087 -0.28947 D45 -0.02998 -0.00001 0.00000 -0.00090 -0.00090 -0.03088 D46 -0.98894 0.00000 0.00000 0.00004 0.00004 -0.98890 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.832350D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.513 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5343 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4473 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5155 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4504 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5226 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3549 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1974 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1729 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3574 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.9843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5896 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2815 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4571 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6071 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6831 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.6374 -DE/DX = 0.0 ! ! A9 A(1,5,16) 103.8996 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7722 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1531 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2875 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.9295 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.5313 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.2724 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.8576 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.18 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.5965 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.1181 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.8331 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5555 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6296 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2775 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2224 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0351 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7669 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8525 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0071 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9527 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1044 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8153 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.3762 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.6968 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.0334 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.5333 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.0668 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -53.4573 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.0529 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.1557 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 67.4538 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -174.0361 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 61.0727 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -173.3178 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.8077 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -161.5696 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -36.5674 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 83.9356 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -35.4954 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 89.5068 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -149.9902 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 82.3757 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -152.6221 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -32.1191 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -179.1409 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 63.2103 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -55.6903 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 64.6144 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -50.8335 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -172.6233 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.3463 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.2058 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -47.5841 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -54.6175 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -170.0654 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 68.1447 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 96.269 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -20.759 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -138.8455 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.2521 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.7447 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.7395 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.6389 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -56.6357 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 63.3695 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.1721 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 60.8311 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -179.1636 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 76.0993 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -16.6353 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -1.7178 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -56.6621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676472 2.176714 0.479376 2 1 0 -0.487882 1.897562 1.515236 3 1 0 0.111111 2.849155 0.144930 4 1 0 -1.624076 2.709851 0.430724 5 6 0 -0.737176 0.951521 -0.406277 6 1 0 -0.910161 1.236082 -1.447934 7 6 0 0.470428 0.009079 -0.319377 8 1 0 0.498053 -0.640775 -1.193538 9 6 0 1.814640 0.684886 -0.137645 10 1 0 1.831255 1.193716 0.827511 11 1 0 1.905169 1.460752 -0.901808 12 6 0 2.977986 -0.292112 -0.239181 13 1 0 3.007864 -0.764516 -1.221790 14 1 0 3.926560 0.219369 -0.082566 15 1 0 2.890070 -1.078708 0.508928 16 8 0 -1.904629 0.238490 0.066203 17 8 0 -2.100964 -0.914900 -0.617185 18 1 0 -1.272991 -1.650744 -0.162376 19 8 0 0.229798 -0.855850 0.819783 20 8 0 -0.318893 -2.026725 0.406914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089265 0.000000 3 H 1.088263 1.772586 0.000000 4 H 1.088374 1.768309 1.764074 0.000000 5 C 1.512999 2.156236 2.150450 2.139834 0.000000 6 H 2.157296 3.065331 2.486407 2.492193 1.093594 7 C 2.579152 2.801880 2.900124 3.499110 1.534293 8 H 3.480861 3.840922 3.757770 4.285832 2.163556 9 C 2.968484 3.082889 2.768739 4.030917 2.579732 10 H 2.715912 2.519278 2.483000 3.794130 2.859673 11 H 3.014156 3.429227 2.498393 3.973847 2.736211 12 C 4.468387 4.459248 4.270137 5.535299 3.921348 13 H 5.011898 5.176699 4.828842 6.021370 4.199424 14 H 5.033376 4.985640 4.639524 6.105369 4.731941 15 H 4.828960 4.613176 4.825268 5.893794 4.256329 16 O 2.331479 2.619044 3.299239 2.513805 1.447272 17 O 3.576269 3.880617 4.431952 3.803203 2.321190 18 H 3.926464 4.002656 4.717973 4.414728 2.668027 19 O 3.183339 2.929163 3.767834 4.037628 2.388483 20 O 4.219243 4.081294 4.901810 4.913168 3.115475 6 7 8 9 10 6 H 0.000000 7 C 2.164533 0.000000 8 H 2.360164 1.089602 0.000000 9 C 3.073307 1.515469 2.146087 0.000000 10 H 3.562978 2.137889 3.037669 1.091197 0.000000 11 H 2.876598 2.122513 2.545879 1.092753 1.751375 12 C 4.349040 2.526854 2.680006 1.522567 2.158821 13 H 4.405049 2.802031 2.513018 2.167930 3.068993 14 H 5.127554 3.470613 3.705236 2.163319 2.483525 15 H 4.860999 2.779215 2.968488 2.164456 2.527151 16 O 2.068034 2.417063 2.851829 3.751504 3.930506 17 O 2.595164 2.748542 2.676231 4.256903 4.689963 18 H 3.180891 2.412296 2.284716 3.871595 4.325180 19 O 3.289107 1.450411 2.042469 2.408788 2.601048 20 O 3.799469 2.301092 2.269295 3.493041 3.895033 11 12 13 14 15 11 H 0.000000 12 C 2.159292 0.000000 13 H 2.504025 1.090678 0.000000 14 H 2.509624 1.089006 1.763481 0.000000 15 H 3.067419 1.089095 1.762945 1.763287 0.000000 16 O 4.116494 4.920846 5.176633 5.833118 4.992008 17 O 4.666244 5.130933 5.146676 6.156576 5.119118 18 H 4.508755 4.463472 4.498163 5.526213 4.255461 19 O 3.337273 2.998624 3.448770 3.954287 2.687628 20 O 4.338398 3.780969 3.913202 4.827877 3.347623 16 17 18 19 20 16 O 0.000000 17 O 1.354944 0.000000 18 H 2.005098 1.197438 0.000000 19 O 2.514207 2.738761 1.963382 0.000000 20 O 2.786008 2.336816 1.172926 1.357376 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 -0.662942 2.179771 0.478648 2 1 0 -0.477854 1.898548 1.514579 3 1 0 0.130308 2.846212 0.145590 4 1 0 -1.606277 2.720346 0.429118 5 6 0 -0.732127 0.955605 -0.407804 6 1 0 -0.901561 1.242117 -1.449510 7 6 0 0.467944 0.003678 -0.319941 8 1 0 0.491579 -0.645866 -1.194450 9 6 0 1.817180 0.668824 -0.136118 10 1 0 1.836563 1.176948 0.829358 11 1 0 1.914751 1.444399 -0.899709 12 6 0 2.972961 -0.317203 -0.236767 13 1 0 3.000377 -0.789256 -1.219616 14 1 0 3.925316 0.186737 -0.078657 15 1 0 2.877939 -1.103519 0.510766 16 8 0 -1.905727 0.251471 0.062786 17 8 0 -2.110231 -0.899947 -0.621529 18 1 0 -1.288626 -1.642522 -0.166113 19 8 0 0.219104 -0.860000 0.818405 20 8 0 -0.338223 -2.026298 0.404155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1911682 1.3561778 0.9500700 ********************************************************************** 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 -- -19.35658 -19.35308 -19.32546 -19.32016 -10.36614 Alpha occ. eigenvalues -- -10.36275 -10.30846 -10.29695 -10.28694 -1.29677 Alpha occ. eigenvalues -- -1.26443 -1.03834 -0.97857 -0.90652 -0.86220 Alpha occ. eigenvalues -- -0.80143 -0.73853 -0.69409 -0.67699 -0.62413 Alpha occ. eigenvalues -- -0.60822 -0.58087 -0.57139 -0.54827 -0.54227 Alpha occ. eigenvalues -- -0.52368 -0.50914 -0.50070 -0.48292 -0.47357 Alpha occ. eigenvalues -- -0.46163 -0.44937 -0.43507 -0.40332 -0.38330 Alpha occ. eigenvalues -- -0.36950 -0.35444 Alpha virt. eigenvalues -- 0.02470 0.03302 0.03510 0.04397 0.05376 Alpha virt. eigenvalues -- 0.05448 0.06015 0.06341 0.06487 0.07952 Alpha virt. eigenvalues -- 0.08272 0.09865 0.10501 0.10700 0.11252 Alpha virt. eigenvalues -- 0.11428 0.11708 0.12177 0.12637 0.13008 Alpha virt. eigenvalues -- 0.13710 0.14071 0.14207 0.14700 0.14877 Alpha virt. eigenvalues -- 0.15070 0.15849 0.16008 0.17273 0.17799 Alpha virt. eigenvalues -- 0.18650 0.19258 0.19979 0.20456 0.20712 Alpha virt. eigenvalues -- 0.20971 0.21683 0.22173 0.22569 0.23220 Alpha virt. eigenvalues -- 0.23333 0.23763 0.23986 0.24899 0.25429 Alpha virt. eigenvalues -- 0.25931 0.26153 0.26799 0.27373 0.28087 Alpha virt. eigenvalues -- 0.28505 0.28866 0.29362 0.29992 0.30863 Alpha virt. eigenvalues -- 0.31407 0.31721 0.32287 0.32397 0.32940 Alpha virt. eigenvalues -- 0.33580 0.34207 0.35085 0.35696 0.35935 Alpha virt. eigenvalues -- 0.36556 0.37393 0.37774 0.38173 0.38553 Alpha virt. eigenvalues -- 0.38713 0.38916 0.39268 0.39738 0.39812 Alpha virt. eigenvalues -- 0.40491 0.41248 0.41927 0.42043 0.42493 Alpha virt. eigenvalues -- 0.42812 0.43327 0.43977 0.44052 0.44175 Alpha virt. eigenvalues -- 0.45171 0.45906 0.46444 0.46886 0.47309 Alpha virt. eigenvalues -- 0.47728 0.48637 0.48871 0.49702 0.50698 Alpha virt. eigenvalues -- 0.51110 0.51304 0.51588 0.52223 0.52874 Alpha virt. eigenvalues -- 0.53544 0.54267 0.54455 0.54587 0.55238 Alpha virt. eigenvalues -- 0.55611 0.56193 0.56854 0.57539 0.58119 Alpha virt. eigenvalues -- 0.58498 0.60018 0.60809 0.61025 0.61357 Alpha virt. eigenvalues -- 0.62157 0.62301 0.62885 0.63809 0.64119 Alpha virt. eigenvalues -- 0.65592 0.66319 0.66939 0.68485 0.69114 Alpha virt. eigenvalues -- 0.69446 0.70818 0.72058 0.72922 0.74275 Alpha virt. eigenvalues -- 0.74508 0.75731 0.76006 0.76252 0.77050 Alpha virt. eigenvalues -- 0.77679 0.78298 0.78728 0.79771 0.80758 Alpha virt. eigenvalues -- 0.81612 0.82248 0.82311 0.83053 0.83488 Alpha virt. eigenvalues -- 0.83780 0.84733 0.85065 0.85768 0.86726 Alpha virt. eigenvalues -- 0.86989 0.88338 0.88866 0.89193 0.89640 Alpha virt. eigenvalues -- 0.89834 0.90732 0.90942 0.91633 0.92233 Alpha virt. eigenvalues -- 0.92594 0.92975 0.93996 0.94840 0.95617 Alpha virt. eigenvalues -- 0.96930 0.97924 0.98252 0.98817 0.99268 Alpha virt. eigenvalues -- 1.00504 1.00909 1.01063 1.01480 1.02064 Alpha virt. eigenvalues -- 1.02566 1.02807 1.03298 1.04650 1.05007 Alpha virt. eigenvalues -- 1.06305 1.06794 1.07174 1.08278 1.08763 Alpha virt. eigenvalues -- 1.09797 1.10188 1.10575 1.10882 1.11449 Alpha virt. eigenvalues -- 1.12569 1.13195 1.13744 1.14778 1.15615 Alpha virt. eigenvalues -- 1.15931 1.17002 1.17641 1.19261 1.19507 Alpha virt. eigenvalues -- 1.20771 1.21464 1.22928 1.23278 1.23570 Alpha virt. eigenvalues -- 1.24642 1.24887 1.25860 1.26520 1.27197 Alpha virt. eigenvalues -- 1.28449 1.29068 1.30013 1.30040 1.31272 Alpha virt. eigenvalues -- 1.32065 1.32627 1.34397 1.35001 1.35466 Alpha virt. eigenvalues -- 1.36051 1.36429 1.37929 1.38912 1.39298 Alpha virt. eigenvalues -- 1.40167 1.40406 1.41438 1.42174 1.43722 Alpha virt. eigenvalues -- 1.44481 1.45192 1.45573 1.46318 1.47330 Alpha virt. eigenvalues -- 1.48570 1.49629 1.50603 1.50763 1.51200 Alpha virt. eigenvalues -- 1.52945 1.53260 1.53828 1.54418 1.54633 Alpha virt. eigenvalues -- 1.56119 1.56361 1.57300 1.57722 1.58058 Alpha virt. eigenvalues -- 1.59026 1.59284 1.59617 1.60288 1.60676 Alpha virt. eigenvalues -- 1.61562 1.62331 1.63305 1.63671 1.64249 Alpha virt. eigenvalues -- 1.66356 1.67033 1.67335 1.68110 1.68679 Alpha virt. eigenvalues -- 1.70057 1.70574 1.70868 1.73000 1.73306 Alpha virt. eigenvalues -- 1.73814 1.74344 1.74530 1.75685 1.77291 Alpha virt. eigenvalues -- 1.78320 1.79280 1.79801 1.80418 1.81438 Alpha virt. eigenvalues -- 1.83067 1.83486 1.84344 1.85170 1.85627 Alpha virt. eigenvalues -- 1.87062 1.87687 1.88164 1.88979 1.89467 Alpha virt. eigenvalues -- 1.92037 1.92661 1.93200 1.94449 1.95149 Alpha virt. eigenvalues -- 1.97069 1.97845 1.99096 2.00023 2.00622 Alpha virt. eigenvalues -- 2.01818 2.03386 2.04166 2.05178 2.07229 Alpha virt. eigenvalues -- 2.07551 2.07901 2.09964 2.10910 2.11562 Alpha virt. eigenvalues -- 2.12370 2.14056 2.14620 2.15978 2.17928 Alpha virt. eigenvalues -- 2.18560 2.19476 2.19837 2.20284 2.22358 Alpha virt. eigenvalues -- 2.22621 2.24026 2.25530 2.26306 2.27245 Alpha virt. eigenvalues -- 2.28713 2.30391 2.30700 2.31417 2.32202 Alpha virt. eigenvalues -- 2.32737 2.34958 2.36920 2.37483 2.38706 Alpha virt. eigenvalues -- 2.39373 2.41656 2.42185 2.43368 2.45605 Alpha virt. eigenvalues -- 2.46327 2.48411 2.49095 2.51026 2.52261 Alpha virt. eigenvalues -- 2.53403 2.55957 2.58069 2.60102 2.61161 Alpha virt. eigenvalues -- 2.62869 2.63166 2.64322 2.69172 2.70553 Alpha virt. eigenvalues -- 2.71944 2.72985 2.76572 2.76906 2.78524 Alpha virt. eigenvalues -- 2.81505 2.81849 2.83759 2.84869 2.86105 Alpha virt. eigenvalues -- 2.88875 2.90382 2.90618 2.93158 2.96131 Alpha virt. eigenvalues -- 2.97212 3.00128 3.02406 3.04213 3.05969 Alpha virt. eigenvalues -- 3.08973 3.09427 3.10703 3.12170 3.15764 Alpha virt. eigenvalues -- 3.17315 3.19039 3.19544 3.21401 3.22376 Alpha virt. eigenvalues -- 3.25083 3.25842 3.27906 3.29189 3.31043 Alpha virt. eigenvalues -- 3.32215 3.32902 3.34175 3.36015 3.37061 Alpha virt. eigenvalues -- 3.37791 3.39475 3.40869 3.42640 3.43983 Alpha virt. eigenvalues -- 3.44629 3.45550 3.46149 3.47462 3.49226 Alpha virt. eigenvalues -- 3.50560 3.50652 3.53871 3.54317 3.55124 Alpha virt. eigenvalues -- 3.56783 3.57679 3.58774 3.60337 3.61871 Alpha virt. eigenvalues -- 3.62162 3.64439 3.64728 3.65653 3.67159 Alpha virt. eigenvalues -- 3.69499 3.70491 3.71423 3.72962 3.74128 Alpha virt. eigenvalues -- 3.74451 3.75454 3.76681 3.77394 3.78088 Alpha virt. eigenvalues -- 3.80088 3.81005 3.84271 3.85640 3.87993 Alpha virt. eigenvalues -- 3.89210 3.91313 3.93029 3.95202 3.96553 Alpha virt. eigenvalues -- 3.97184 3.99212 4.00076 4.01532 4.01814 Alpha virt. eigenvalues -- 4.03179 4.03902 4.04283 4.05108 4.06112 Alpha virt. eigenvalues -- 4.06713 4.08194 4.10007 4.11319 4.12516 Alpha virt. eigenvalues -- 4.13684 4.16789 4.17050 4.18500 4.20914 Alpha virt. eigenvalues -- 4.21643 4.23150 4.23908 4.24983 4.26318 Alpha virt. eigenvalues -- 4.26739 4.28786 4.32607 4.33783 4.34889 Alpha virt. eigenvalues -- 4.36747 4.37380 4.39442 4.41054 4.43663 Alpha virt. eigenvalues -- 4.44206 4.45826 4.46543 4.47665 4.50234 Alpha virt. eigenvalues -- 4.51141 4.52919 4.55113 4.56351 4.59059 Alpha virt. eigenvalues -- 4.60251 4.60406 4.61369 4.62964 4.64230 Alpha virt. eigenvalues -- 4.64799 4.67770 4.70140 4.71508 4.72292 Alpha virt. eigenvalues -- 4.74075 4.75257 4.78629 4.81095 4.81370 Alpha virt. eigenvalues -- 4.83486 4.84662 4.86831 4.88305 4.89347 Alpha virt. eigenvalues -- 4.90629 4.93300 4.94517 4.96086 4.97963 Alpha virt. eigenvalues -- 4.99371 5.00047 5.01024 5.01622 5.02619 Alpha virt. eigenvalues -- 5.03932 5.06836 5.07968 5.09547 5.11145 Alpha virt. eigenvalues -- 5.12707 5.14732 5.16291 5.17966 5.18022 Alpha virt. eigenvalues -- 5.19470 5.21242 5.23811 5.26079 5.26692 Alpha virt. eigenvalues -- 5.28561 5.33026 5.34619 5.38732 5.40212 Alpha virt. eigenvalues -- 5.41541 5.42845 5.45873 5.46684 5.49020 Alpha virt. eigenvalues -- 5.50401 5.53974 5.57228 5.59050 5.61491 Alpha virt. eigenvalues -- 5.64935 5.65206 5.68799 5.72292 5.75533 Alpha virt. eigenvalues -- 5.76248 5.79165 5.83890 5.84668 5.87753 Alpha virt. eigenvalues -- 5.92684 5.93806 5.95294 5.98399 6.00121 Alpha virt. eigenvalues -- 6.02859 6.06022 6.09194 6.11043 6.13569 Alpha virt. eigenvalues -- 6.19687 6.22491 6.24223 6.30578 6.34840 Alpha virt. eigenvalues -- 6.38657 6.40856 6.43806 6.44648 6.48000 Alpha virt. eigenvalues -- 6.50839 6.51896 6.54212 6.54656 6.56761 Alpha virt. eigenvalues -- 6.59826 6.62886 6.63235 6.65139 6.67828 Alpha virt. eigenvalues -- 6.71147 6.72684 6.75470 6.78388 6.85563 Alpha virt. eigenvalues -- 6.89513 6.92758 6.93640 6.97323 7.01756 Alpha virt. eigenvalues -- 7.03009 7.06668 7.08050 7.09304 7.11863 Alpha virt. eigenvalues -- 7.12333 7.15511 7.17170 7.20233 7.20469 Alpha virt. eigenvalues -- 7.28897 7.33813 7.39001 7.43048 7.47762 Alpha virt. eigenvalues -- 7.52623 7.55600 7.66179 7.79908 7.84394 Alpha virt. eigenvalues -- 7.88247 8.01445 8.07635 8.38280 8.45751 Alpha virt. eigenvalues -- 8.62152 14.15491 14.83946 15.04147 15.56862 Alpha virt. eigenvalues -- 17.44120 17.58900 18.06948 18.54824 19.02973 Beta occ. eigenvalues -- -19.35124 -19.34800 -19.31635 -19.31109 -10.36614 Beta occ. eigenvalues -- -10.36286 -10.30845 -10.29696 -10.28693 -1.28117 Beta occ. eigenvalues -- -1.24808 -1.02302 -0.95909 -0.90094 -0.85801 Beta occ. eigenvalues -- -0.79914 -0.73658 -0.68591 -0.66611 -0.61265 Beta occ. eigenvalues -- -0.59895 -0.57529 -0.55660 -0.54247 -0.53005 Beta occ. eigenvalues -- -0.50906 -0.49863 -0.48111 -0.47891 -0.46454 Beta occ. eigenvalues -- -0.45183 -0.44774 -0.43312 -0.39372 -0.36193 Beta occ. eigenvalues -- -0.33266 Beta virt. eigenvalues -- -0.09071 0.02468 0.03305 0.03491 0.04399 Beta virt. eigenvalues -- 0.05370 0.05441 0.06018 0.06330 0.06482 Beta virt. eigenvalues -- 0.07947 0.08255 0.10012 0.10522 0.10761 Beta virt. eigenvalues -- 0.11253 0.11479 0.11865 0.12198 0.12649 Beta virt. eigenvalues -- 0.13208 0.13826 0.14216 0.14436 0.14741 Beta virt. eigenvalues -- 0.14998 0.15082 0.15892 0.16042 0.17405 Beta virt. eigenvalues -- 0.17968 0.18762 0.19315 0.20144 0.20485 Beta virt. eigenvalues -- 0.20775 0.21149 0.21761 0.22216 0.22679 Beta virt. eigenvalues -- 0.23250 0.23409 0.23800 0.24051 0.24932 Beta virt. eigenvalues -- 0.25508 0.26013 0.26206 0.26822 0.27400 Beta virt. eigenvalues -- 0.28123 0.28520 0.28962 0.29412 0.30045 Beta virt. eigenvalues -- 0.30923 0.31444 0.31764 0.32308 0.32442 Beta virt. eigenvalues -- 0.33031 0.33611 0.34274 0.35122 0.35744 Beta virt. eigenvalues -- 0.35977 0.36615 0.37473 0.37921 0.38449 Beta virt. eigenvalues -- 0.38690 0.38743 0.38958 0.39288 0.39798 Beta virt. eigenvalues -- 0.39946 0.40547 0.41293 0.42037 0.42162 Beta virt. eigenvalues -- 0.42514 0.42885 0.43372 0.43996 0.44188 Beta virt. eigenvalues -- 0.44238 0.45184 0.45977 0.46503 0.46994 Beta virt. eigenvalues -- 0.47351 0.47858 0.48779 0.48932 0.49712 Beta virt. eigenvalues -- 0.50784 0.51123 0.51412 0.51688 0.52331 Beta virt. eigenvalues -- 0.52952 0.53568 0.54280 0.54484 0.54622 Beta virt. eigenvalues -- 0.55302 0.55627 0.56216 0.56894 0.57592 Beta virt. eigenvalues -- 0.58259 0.58531 0.60180 0.60903 0.61061 Beta virt. eigenvalues -- 0.61382 0.62200 0.62374 0.62975 0.63855 Beta virt. eigenvalues -- 0.64223 0.65677 0.66396 0.67006 0.68539 Beta virt. eigenvalues -- 0.69151 0.69485 0.70871 0.72079 0.73054 Beta virt. eigenvalues -- 0.74326 0.74560 0.75762 0.76037 0.76301 Beta virt. eigenvalues -- 0.77079 0.77716 0.78348 0.78834 0.79817 Beta virt. eigenvalues -- 0.80871 0.81650 0.82274 0.82375 0.83100 Beta virt. eigenvalues -- 0.83528 0.83811 0.84768 0.85117 0.85835 Beta virt. eigenvalues -- 0.86750 0.87063 0.88401 0.88912 0.89263 Beta virt. eigenvalues -- 0.89691 0.89882 0.90770 0.90991 0.91702 Beta virt. eigenvalues -- 0.92273 0.92669 0.93058 0.94054 0.94975 Beta virt. eigenvalues -- 0.95796 0.96987 0.98112 0.98383 0.98927 Beta virt. eigenvalues -- 0.99328 1.00546 1.00948 1.01183 1.01522 Beta virt. eigenvalues -- 1.02166 1.02601 1.02883 1.03375 1.04738 Beta virt. eigenvalues -- 1.05038 1.06414 1.06891 1.07367 1.08339 Beta virt. eigenvalues -- 1.08779 1.09893 1.10210 1.10614 1.10900 Beta virt. eigenvalues -- 1.11485 1.12593 1.13233 1.13817 1.14911 Beta virt. eigenvalues -- 1.15683 1.15972 1.17081 1.17672 1.19326 Beta virt. eigenvalues -- 1.19556 1.20847 1.21517 1.23021 1.23343 Beta virt. eigenvalues -- 1.23617 1.24815 1.24935 1.25892 1.26611 Beta virt. eigenvalues -- 1.27277 1.28565 1.29139 1.30056 1.30124 Beta virt. eigenvalues -- 1.31340 1.32117 1.32694 1.34429 1.35057 Beta virt. eigenvalues -- 1.35512 1.36127 1.36519 1.38011 1.39037 Beta virt. eigenvalues -- 1.39348 1.40238 1.40458 1.41536 1.42361 Beta virt. eigenvalues -- 1.43760 1.44630 1.45312 1.45636 1.46368 Beta virt. eigenvalues -- 1.47374 1.48711 1.49727 1.50653 1.50845 Beta virt. eigenvalues -- 1.51346 1.53013 1.53325 1.53871 1.54469 Beta virt. eigenvalues -- 1.54732 1.56152 1.56450 1.57382 1.57756 Beta virt. eigenvalues -- 1.58133 1.59087 1.59367 1.59655 1.60327 Beta virt. eigenvalues -- 1.60754 1.61641 1.62468 1.63348 1.63717 Beta virt. eigenvalues -- 1.64303 1.66416 1.67084 1.67454 1.68220 Beta virt. eigenvalues -- 1.68732 1.70142 1.70645 1.70989 1.73106 Beta virt. eigenvalues -- 1.73439 1.73933 1.74392 1.74578 1.75840 Beta virt. eigenvalues -- 1.77400 1.78533 1.79446 1.79948 1.80697 Beta virt. eigenvalues -- 1.81509 1.83151 1.83613 1.84438 1.85404 Beta virt. eigenvalues -- 1.85731 1.87110 1.87818 1.88288 1.89101 Beta virt. eigenvalues -- 1.89589 1.92159 1.92743 1.93257 1.94547 Beta virt. eigenvalues -- 1.95219 1.97124 1.97895 1.99222 2.00103 Beta virt. eigenvalues -- 2.00782 2.01968 2.03626 2.04280 2.05332 Beta virt. eigenvalues -- 2.07483 2.07678 2.08026 2.10123 2.10989 Beta virt. eigenvalues -- 2.11726 2.12499 2.14215 2.14725 2.16062 Beta virt. eigenvalues -- 2.18090 2.18780 2.19563 2.20014 2.20416 Beta virt. eigenvalues -- 2.22586 2.22867 2.24344 2.25911 2.26622 Beta virt. eigenvalues -- 2.27512 2.28902 2.30601 2.30956 2.31776 Beta virt. eigenvalues -- 2.32427 2.32923 2.35178 2.37149 2.37871 Beta virt. eigenvalues -- 2.38927 2.39756 2.42144 2.42538 2.43630 Beta virt. eigenvalues -- 2.45939 2.46472 2.48680 2.49455 2.51231 Beta virt. eigenvalues -- 2.52530 2.53615 2.56176 2.58394 2.60461 Beta virt. eigenvalues -- 2.61565 2.63231 2.63506 2.64720 2.69816 Beta virt. eigenvalues -- 2.70859 2.72224 2.73308 2.76926 2.77289 Beta virt. eigenvalues -- 2.78811 2.81807 2.82277 2.83999 2.85168 Beta virt. eigenvalues -- 2.86469 2.89429 2.90763 2.90928 2.93548 Beta virt. eigenvalues -- 2.96612 2.97487 3.00487 3.02621 3.04524 Beta virt. eigenvalues -- 3.06263 3.09272 3.09724 3.10907 3.12620 Beta virt. eigenvalues -- 3.15950 3.17590 3.19366 3.19923 3.21665 Beta virt. eigenvalues -- 3.22531 3.25535 3.26009 3.28076 3.29303 Beta virt. eigenvalues -- 3.31350 3.32542 3.33158 3.34410 3.36400 Beta virt. eigenvalues -- 3.37234 3.37998 3.39681 3.41037 3.42712 Beta virt. eigenvalues -- 3.44018 3.44681 3.45865 3.46213 3.47611 Beta virt. eigenvalues -- 3.49356 3.50626 3.50754 3.53987 3.54396 Beta virt. eigenvalues -- 3.55208 3.56898 3.57811 3.58828 3.60402 Beta virt. eigenvalues -- 3.61959 3.62232 3.64560 3.64772 3.65703 Beta virt. eigenvalues -- 3.67194 3.69556 3.70562 3.71478 3.73001 Beta virt. eigenvalues -- 3.74188 3.74528 3.75497 3.76722 3.77424 Beta virt. eigenvalues -- 3.78147 3.80156 3.81030 3.84309 3.85685 Beta virt. eigenvalues -- 3.88050 3.89299 3.91355 3.93058 3.95275 Beta virt. eigenvalues -- 3.96608 3.97210 3.99253 4.00125 4.01549 Beta virt. eigenvalues -- 4.01833 4.03166 4.03969 4.04339 4.05165 Beta virt. eigenvalues -- 4.06119 4.06718 4.08260 4.10030 4.11437 Beta virt. eigenvalues -- 4.12595 4.13775 4.16881 4.17128 4.18567 Beta virt. eigenvalues -- 4.20949 4.21783 4.23102 4.23968 4.25106 Beta virt. eigenvalues -- 4.26495 4.26858 4.28846 4.32625 4.33834 Beta virt. eigenvalues -- 4.35123 4.36828 4.37492 4.39908 4.41189 Beta virt. eigenvalues -- 4.43793 4.44246 4.45873 4.46833 4.47785 Beta virt. eigenvalues -- 4.50472 4.51265 4.53080 4.55208 4.56533 Beta virt. eigenvalues -- 4.59126 4.60528 4.60555 4.61431 4.63103 Beta virt. eigenvalues -- 4.64516 4.65042 4.68134 4.70305 4.71901 Beta virt. eigenvalues -- 4.72500 4.74266 4.75711 4.78789 4.81209 Beta virt. eigenvalues -- 4.81609 4.83735 4.84743 4.86899 4.88479 Beta virt. eigenvalues -- 4.89393 4.90637 4.93380 4.94582 4.96191 Beta virt. eigenvalues -- 4.98113 4.99473 5.00100 5.01116 5.01778 Beta virt. eigenvalues -- 5.02718 5.04043 5.07046 5.08167 5.09617 Beta virt. eigenvalues -- 5.11244 5.12802 5.14803 5.16354 5.18020 Beta virt. eigenvalues -- 5.18083 5.19604 5.21322 5.23827 5.26164 Beta virt. eigenvalues -- 5.26735 5.28645 5.33225 5.34720 5.38861 Beta virt. eigenvalues -- 5.40405 5.41567 5.42882 5.45915 5.46820 Beta virt. eigenvalues -- 5.49048 5.50456 5.54027 5.57287 5.59204 Beta virt. eigenvalues -- 5.61676 5.65277 5.65321 5.69185 5.73128 Beta virt. eigenvalues -- 5.75665 5.77198 5.79231 5.84094 5.85102 Beta virt. eigenvalues -- 5.87862 5.92782 5.93962 5.95778 5.98575 Beta virt. eigenvalues -- 6.00165 6.02926 6.06530 6.09467 6.11213 Beta virt. eigenvalues -- 6.14517 6.20744 6.23564 6.24885 6.31477 Beta virt. eigenvalues -- 6.35467 6.39170 6.41333 6.44768 6.45801 Beta virt. eigenvalues -- 6.48105 6.51210 6.53158 6.54444 6.55330 Beta virt. eigenvalues -- 6.58086 6.60228 6.63529 6.64513 6.65725 Beta virt. eigenvalues -- 6.68386 6.72256 6.73719 6.76698 6.79699 Beta virt. eigenvalues -- 6.86820 6.91362 6.94497 6.95069 6.99025 Beta virt. eigenvalues -- 7.03219 7.05070 7.08347 7.09948 7.11062 Beta virt. eigenvalues -- 7.12497 7.13932 7.16508 7.18171 7.21840 Beta virt. eigenvalues -- 7.22460 7.30766 7.35632 7.40746 7.44690 Beta virt. eigenvalues -- 7.49458 7.54247 7.57311 7.68156 7.80816 Beta virt. eigenvalues -- 7.85321 7.89684 8.02693 8.09410 8.38945 Beta virt. eigenvalues -- 8.46371 8.63879 14.16752 14.85118 15.04916 Beta virt. eigenvalues -- 15.57638 17.44126 17.58913 18.06952 18.54830 Beta virt. eigenvalues -- 19.02978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.098926 0.288232 0.336749 0.550846 -0.321056 -0.137269 2 H 0.288232 0.423279 0.004579 -0.029085 0.097591 0.002191 3 H 0.336749 0.004579 0.391541 -0.024062 0.001597 -0.010700 4 H 0.550846 -0.029085 -0.024062 0.494127 -0.109453 -0.037921 5 C -0.321056 0.097591 0.001597 -0.109453 6.549154 0.417316 6 H -0.137269 0.002191 -0.010700 -0.037921 0.417316 0.645390 7 C 0.099415 -0.098861 0.024147 -0.004865 -0.465913 -0.111238 8 H 0.032628 0.006898 0.008529 -0.000217 -0.151452 -0.043575 9 C -0.052159 0.008993 -0.013003 -0.000350 -0.105484 0.033329 10 H 0.007247 -0.008009 -0.014210 0.001877 -0.107620 0.015218 11 H -0.019414 -0.004069 -0.004840 0.000780 0.006923 -0.007910 12 C -0.007321 0.001602 0.001300 -0.001126 -0.001703 0.002350 13 H 0.001094 0.000466 -0.000223 0.000034 0.004740 0.001291 14 H -0.001174 -0.000345 -0.000447 -0.000082 0.002746 0.000135 15 H -0.000071 0.000430 0.000166 -0.000148 0.008885 0.000543 16 O 0.043182 0.004202 -0.006233 0.027616 -0.095019 -0.054140 17 O -0.007754 -0.005864 0.000248 -0.001370 -0.057057 0.005020 18 H 0.002122 -0.002128 -0.000322 -0.000082 -0.045294 0.012559 19 O 0.009056 0.020768 0.005203 0.001650 0.107432 -0.006892 20 O -0.008872 -0.002489 0.000192 -0.000459 0.056187 -0.001086 7 8 9 10 11 12 1 C 0.099415 0.032628 -0.052159 0.007247 -0.019414 -0.007321 2 H -0.098861 0.006898 0.008993 -0.008009 -0.004069 0.001602 3 H 0.024147 0.008529 -0.013003 -0.014210 -0.004840 0.001300 4 H -0.004865 -0.000217 -0.000350 0.001877 0.000780 -0.001126 5 C -0.465913 -0.151452 -0.105484 -0.107620 0.006923 -0.001703 6 H -0.111238 -0.043575 0.033329 0.015218 -0.007910 0.002350 7 C 6.322920 0.159766 -0.362174 -0.149185 -0.065955 0.069497 8 H 0.159766 0.814779 -0.135125 0.009944 -0.012863 -0.033572 9 C -0.362174 -0.135125 6.326728 0.538617 0.447783 -0.113852 10 H -0.149185 0.009944 0.538617 0.664096 -0.033110 -0.092712 11 H -0.065955 -0.012863 0.447783 -0.033110 0.446296 -0.037299 12 C 0.069497 -0.033572 -0.113852 -0.092712 -0.037299 6.062968 13 H 0.013096 -0.023467 -0.005096 -0.003778 -0.011998 0.396268 14 H -0.000665 -0.006295 -0.049730 -0.024131 -0.009222 0.454777 15 H -0.013220 -0.006279 0.001163 -0.006507 0.001356 0.377333 16 O 0.039835 -0.004336 -0.011098 0.003108 -0.000791 0.000127 17 O 0.025689 -0.033851 -0.002156 -0.000691 0.002089 0.003474 18 H 0.003176 -0.007231 0.017255 0.001050 0.001725 0.002497 19 O -0.177687 -0.097635 0.059338 0.017323 0.000442 -0.013565 20 O -0.103994 -0.015077 -0.020123 -0.010418 0.004793 0.011067 13 14 15 16 17 18 1 C 0.001094 -0.001174 -0.000071 0.043182 -0.007754 0.002122 2 H 0.000466 -0.000345 0.000430 0.004202 -0.005864 -0.002128 3 H -0.000223 -0.000447 0.000166 -0.006233 0.000248 -0.000322 4 H 0.000034 -0.000082 -0.000148 0.027616 -0.001370 -0.000082 5 C 0.004740 0.002746 0.008885 -0.095019 -0.057057 -0.045294 6 H 0.001291 0.000135 0.000543 -0.054140 0.005020 0.012559 7 C 0.013096 -0.000665 -0.013220 0.039835 0.025689 0.003176 8 H -0.023467 -0.006295 -0.006279 -0.004336 -0.033851 -0.007231 9 C -0.005096 -0.049730 0.001163 -0.011098 -0.002156 0.017255 10 H -0.003778 -0.024131 -0.006507 0.003108 -0.000691 0.001050 11 H -0.011998 -0.009222 0.001356 -0.000791 0.002089 0.001725 12 C 0.396268 0.454777 0.377333 0.000127 0.003474 0.002497 13 H 0.358345 0.004793 0.012879 0.000128 0.000889 0.000410 14 H 0.004793 0.405965 -0.021765 0.000015 0.000374 0.000036 15 H 0.012879 -0.021765 0.361019 -0.000315 0.000164 0.000536 16 O 0.000128 0.000015 -0.000315 8.639494 -0.306137 0.022061 17 O 0.000889 0.000374 0.000164 -0.306137 8.951573 0.054247 18 H 0.000410 0.000036 0.000536 0.022061 0.054247 0.483427 19 O 0.001109 -0.000863 -0.009543 -0.016491 0.025224 0.019637 20 O -0.002134 -0.000969 0.007879 0.024796 -0.201469 0.085054 19 20 1 C 0.009056 -0.008872 2 H 0.020768 -0.002489 3 H 0.005203 0.000192 4 H 0.001650 -0.000459 5 C 0.107432 0.056187 6 H -0.006892 -0.001086 7 C -0.177687 -0.103994 8 H -0.097635 -0.015077 9 C 0.059338 -0.020123 10 H 0.017323 -0.010418 11 H 0.000442 0.004793 12 C -0.013565 0.011067 13 H 0.001109 -0.002134 14 H -0.000863 -0.000969 15 H -0.009543 0.007879 16 O -0.016491 0.024796 17 O 0.025224 -0.201469 18 H 0.019637 0.085054 19 O 8.727460 -0.282601 20 O -0.282601 8.909496 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001637 -0.002428 -0.000629 0.001225 -0.009979 0.003409 2 H -0.002428 0.000570 0.001037 -0.001404 -0.000346 0.000206 3 H -0.000629 0.001037 -0.001773 -0.000199 0.000384 0.001314 4 H 0.001225 -0.001404 -0.000199 0.002304 -0.004131 0.000245 5 C -0.009979 -0.000346 0.000384 -0.004131 0.064485 0.007762 6 H 0.003409 0.000206 0.001314 0.000245 0.007762 -0.008603 7 C 0.006924 0.002122 -0.002386 0.001292 -0.049463 0.001282 8 H 0.000715 0.000456 0.000161 0.000066 -0.007267 -0.001162 9 C -0.000524 0.000769 0.001384 0.000525 0.009629 -0.002835 10 H 0.001597 -0.000330 -0.000055 0.000265 -0.001169 -0.001334 11 H 0.000174 0.000149 -0.000153 0.000171 -0.007739 0.000455 12 C -0.000096 0.000002 0.000145 0.000002 0.001174 -0.000156 13 H -0.000130 -0.000048 0.000008 0.000002 0.001195 -0.000023 14 H -0.000118 -0.000056 0.000002 0.000031 0.001649 0.000078 15 H 0.000104 0.000017 0.000039 -0.000025 -0.000591 -0.000052 16 O 0.001185 -0.000633 0.000487 0.001165 0.008154 -0.006406 17 O 0.001658 -0.000123 -0.000333 0.000057 -0.017838 0.005104 18 H -0.000547 0.000224 0.000072 -0.000035 0.000002 -0.002086 19 O -0.000157 -0.000286 -0.000272 0.000442 -0.019591 0.000926 20 O -0.000371 -0.000262 0.000071 -0.000207 0.026903 0.001307 7 8 9 10 11 12 1 C 0.006924 0.000715 -0.000524 0.001597 0.000174 -0.000096 2 H 0.002122 0.000456 0.000769 -0.000330 0.000149 0.000002 3 H -0.002386 0.000161 0.001384 -0.000055 -0.000153 0.000145 4 H 0.001292 0.000066 0.000525 0.000265 0.000171 0.000002 5 C -0.049463 -0.007267 0.009629 -0.001169 -0.007739 0.001174 6 H 0.001282 -0.001162 -0.002835 -0.001334 0.000455 -0.000156 7 C 0.012182 -0.003150 0.006974 0.010883 0.010057 -0.008992 8 H -0.003150 0.022058 -0.004595 0.001044 0.000011 -0.000185 9 C 0.006974 -0.004595 -0.002163 -0.006829 -0.006141 0.004284 10 H 0.010883 0.001044 -0.006829 -0.001866 0.005422 -0.003313 11 H 0.010057 0.000011 -0.006141 0.005422 0.007129 -0.003732 12 C -0.008992 -0.000185 0.004284 -0.003313 -0.003732 0.005362 13 H -0.003398 -0.001906 0.001302 -0.000373 -0.000519 0.000524 14 H -0.005882 -0.000415 -0.000076 -0.000720 -0.004394 0.002918 15 H 0.002959 0.000649 0.000032 -0.000076 0.001373 -0.000779 16 O -0.010511 -0.000794 -0.000876 -0.000626 -0.000191 -0.000220 17 O 0.015090 0.003207 0.002945 0.000909 0.000442 0.000287 18 H 0.005267 0.000378 -0.004094 -0.000298 0.000133 0.000255 19 O 0.021173 -0.005467 -0.001455 -0.005059 -0.003477 0.003267 20 O -0.025153 0.000669 0.004383 0.000397 0.000014 0.000179 13 14 15 16 17 18 1 C -0.000130 -0.000118 0.000104 0.001185 0.001658 -0.000547 2 H -0.000048 -0.000056 0.000017 -0.000633 -0.000123 0.000224 3 H 0.000008 0.000002 0.000039 0.000487 -0.000333 0.000072 4 H 0.000002 0.000031 -0.000025 0.001165 0.000057 -0.000035 5 C 0.001195 0.001649 -0.000591 0.008154 -0.017838 0.000002 6 H -0.000023 0.000078 -0.000052 -0.006406 0.005104 -0.002086 7 C -0.003398 -0.005882 0.002959 -0.010511 0.015090 0.005267 8 H -0.001906 -0.000415 0.000649 -0.000794 0.003207 0.000378 9 C 0.001302 -0.000076 0.000032 -0.000876 0.002945 -0.004094 10 H -0.000373 -0.000720 -0.000076 -0.000626 0.000909 -0.000298 11 H -0.000519 -0.004394 0.001373 -0.000191 0.000442 0.000133 12 C 0.000524 0.002918 -0.000779 -0.000220 0.000287 0.000255 13 H 0.001346 0.001511 -0.001106 0.000096 -0.000122 -0.000142 14 H 0.001511 0.006677 -0.002757 0.000010 -0.000002 -0.000022 15 H -0.001106 -0.002757 0.002388 0.000082 -0.000254 0.000163 16 O 0.000096 0.000010 0.000082 0.259135 -0.069749 -0.008012 17 O -0.000122 -0.000002 -0.000254 -0.069749 0.443327 0.031439 18 H -0.000142 -0.000022 0.000163 -0.008012 0.031439 -0.111506 19 O 0.002581 0.002801 -0.003454 -0.023507 0.018989 -0.004338 20 O -0.000629 -0.000491 0.000711 0.025367 -0.075378 0.022934 19 20 1 C -0.000157 -0.000371 2 H -0.000286 -0.000262 3 H -0.000272 0.000071 4 H 0.000442 -0.000207 5 C -0.019591 0.026903 6 H 0.000926 0.001307 7 C 0.021173 -0.025153 8 H -0.005467 0.000669 9 C -0.001455 0.004383 10 H -0.005059 0.000397 11 H -0.003477 0.000014 12 C 0.003267 0.000179 13 H 0.002581 -0.000629 14 H 0.002801 -0.000491 15 H -0.003454 0.000711 16 O -0.023507 0.025367 17 O 0.018989 -0.075378 18 H -0.004338 0.022934 19 O 0.268926 -0.074672 20 O -0.074672 0.456211 Mulliken charges and spin densities: 1 2 1 C -0.914407 0.000376 2 H 0.291622 -0.000365 3 H 0.299790 -0.000697 4 H 0.132290 0.001793 5 C 0.207480 0.003223 6 H 0.275392 -0.000569 7 C 0.796217 -0.012730 8 H 0.538434 0.004471 9 C -0.562856 0.002640 10 H 0.191891 -0.001532 11 H 0.295284 -0.000815 12 C -1.082112 0.000926 13 H 0.251153 0.000168 14 H 0.246846 0.000742 15 H 0.285495 -0.000578 16 O -0.310004 0.174154 17 O -0.452640 0.359655 18 H 0.349263 -0.070214 19 O -0.389366 0.177369 20 O -0.449772 0.361984 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.190706 0.001106 5 C 0.482871 0.002654 7 C 1.334651 -0.008259 9 C -0.075681 0.000293 12 C -0.298617 0.001258 16 O -0.310004 0.174154 17 O -0.452640 0.359655 19 O -0.389366 0.177369 20 O -0.100509 0.291770 Electronic spatial extent (au): = 1288.3473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6745 Y= 3.1198 Z= -1.3689 Tot= 4.3313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8416 YY= -54.5965 ZZ= -54.9539 XY= -1.1297 XZ= -0.5673 YZ= 1.1435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0442 YY= 1.2008 ZZ= 0.8434 XY= -1.1297 XZ= -0.5673 YZ= 1.1435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7242 YYY= -1.4755 ZZZ= 0.7346 XYY= -7.5316 XXY= 0.6801 XXZ= 2.5876 XZZ= -3.1845 YZZ= -0.9896 YYZ= -2.3995 XYZ= 0.8750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.9272 YYYY= -559.2467 ZZZZ= -147.9359 XXXY= 1.6840 XXXZ= 2.1966 YYYX= 6.8857 YYYZ= 2.5150 ZZZX= 3.1318 ZZZY= -1.9278 XXYY= -240.0015 XXZZ= -182.2089 YYZZ= -118.0454 XXYZ= -4.3765 YYXZ= 2.6294 ZZXY= -0.5727 N-N= 5.209036741632D+02 E-N=-2.208288868737D+03 KE= 4.949872577184D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00129 -1.44664 -0.51620 -0.48255 2 H(1) 0.00001 0.06322 0.02256 0.02109 3 H(1) -0.00024 -1.07703 -0.38431 -0.35926 4 H(1) 0.00021 0.94852 0.33846 0.31639 5 C(13) 0.00121 1.36030 0.48539 0.45375 6 H(1) 0.00003 0.13984 0.04990 0.04665 7 C(13) -0.00014 -0.15530 -0.05541 -0.05180 8 H(1) -0.00005 -0.23696 -0.08455 -0.07904 9 C(13) 0.00026 0.28728 0.10251 0.09583 10 H(1) -0.00006 -0.28283 -0.10092 -0.09434 11 H(1) 0.00005 0.23932 0.08540 0.07983 12 C(13) 0.00056 0.63132 0.22527 0.21058 13 H(1) 0.00006 0.24854 0.08868 0.08290 14 H(1) -0.00001 -0.05540 -0.01977 -0.01848 15 H(1) 0.00004 0.20025 0.07145 0.06680 16 O(17) 0.02511 -15.21920 -5.43059 -5.07658 17 O(17) -0.00668 4.04964 1.44501 1.35081 18 H(1) -0.02516 -112.44692 -40.12386 -37.50826 19 O(17) 0.02678 -16.23651 -5.79359 -5.41592 20 O(17) -0.00498 3.02105 1.07799 1.00771 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000693 0.005157 -0.004464 2 Atom -0.002014 0.003826 -0.001812 3 Atom -0.000883 0.002997 -0.002114 4 Atom -0.002799 0.005794 -0.002994 5 Atom 0.003623 0.004876 -0.008499 6 Atom -0.001890 0.002211 -0.000321 7 Atom 0.002562 -0.000705 -0.001856 8 Atom 0.000663 -0.005565 0.004902 9 Atom 0.001890 0.001775 -0.003665 10 Atom 0.001299 0.001826 -0.003125 11 Atom 0.000773 0.000409 -0.001182 12 Atom 0.003998 -0.002389 -0.001609 13 Atom 0.002421 -0.001724 -0.000697 14 Atom 0.001976 -0.000842 -0.001134 15 Atom 0.006436 -0.002952 -0.003484 16 Atom -0.009291 -0.150413 0.159704 17 Atom -0.033441 -0.288908 0.322350 18 Atom 0.056609 -0.022206 -0.034403 19 Atom 0.752324 -0.278072 -0.474252 20 Atom 1.192936 -0.367866 -0.825070 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002094 0.000863 0.001055 2 Atom 0.001414 0.001651 0.003811 3 Atom 0.001822 0.000253 -0.000119 4 Atom 0.000301 0.000507 0.001486 5 Atom -0.000772 -0.001302 -0.006661 6 Atom 0.003934 -0.003486 -0.006987 7 Atom 0.004809 -0.004920 -0.005792 8 Atom 0.001759 -0.005946 -0.005710 9 Atom 0.005198 -0.001558 -0.001608 10 Atom 0.004084 0.000655 0.000422 11 Atom 0.002251 -0.001107 -0.001373 12 Atom 0.001795 -0.002286 -0.000380 13 Atom 0.000672 -0.002145 -0.000322 14 Atom 0.001039 -0.000399 -0.000136 15 Atom 0.000489 -0.000251 -0.000042 16 Atom -0.372695 0.528931 -0.480601 17 Atom -0.652691 0.942992 -0.788677 18 Atom -0.095491 0.097239 -0.052492 19 Atom -0.530407 -0.118354 0.021603 20 Atom -0.975917 0.095526 -0.047528 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -0.630 -0.225 -0.210 -0.1765 -0.0677 0.9820 1 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.9338 -0.3270 0.1453 Bcc 0.0060 0.803 0.287 0.268 0.3112 0.9426 0.1209 Baa -0.0041 -2.210 -0.788 -0.737 -0.4362 -0.3241 0.8394 2 H(1) Bbb -0.0021 -1.119 -0.399 -0.373 0.8678 -0.3983 0.2972 Bcc 0.0062 3.328 1.188 1.110 0.2381 0.8581 0.4550 Baa -0.0022 -1.193 -0.426 -0.398 -0.3740 0.1511 0.9151 3 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.8513 -0.3357 0.4033 Bcc 0.0037 1.984 0.708 0.662 0.3681 0.9298 -0.0031 Baa -0.0035 -1.881 -0.671 -0.627 -0.5358 -0.1161 0.8363 4 H(1) Bbb -0.0025 -1.349 -0.481 -0.450 0.8433 -0.1238 0.5230 Bcc 0.0061 3.230 1.153 1.078 0.0429 0.9855 0.1642 Baa -0.0114 -1.530 -0.546 -0.510 0.0992 0.3809 0.9193 5 C(13) Bbb 0.0038 0.505 0.180 0.168 0.9935 0.0135 -0.1128 Bcc 0.0076 1.025 0.366 0.342 -0.0554 0.9245 -0.3771 Baa -0.0062 -3.290 -1.174 -1.097 0.0659 0.6207 0.7813 6 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 0.9161 -0.3480 0.1993 Bcc 0.0103 5.501 1.963 1.835 0.3956 0.7026 -0.5915 Baa -0.0071 -0.957 -0.342 -0.319 0.0738 0.6366 0.7677 7 C(13) Bbb -0.0034 -0.451 -0.161 -0.150 0.7521 -0.5411 0.3763 Bcc 0.0105 1.408 0.502 0.470 0.6550 0.5496 -0.5187 Baa -0.0082 -4.361 -1.556 -1.455 0.1213 0.8882 0.4431 8 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 0.8515 -0.3226 0.4134 Bcc 0.0111 5.903 2.106 1.969 -0.5101 -0.3271 0.7955 Baa -0.0041 -0.552 -0.197 -0.184 0.0956 0.1827 0.9785 9 C(13) Bbb -0.0034 -0.451 -0.161 -0.151 0.7112 -0.7003 0.0613 Bcc 0.0075 1.004 0.358 0.335 0.6965 0.6900 -0.1969 Baa -0.0032 -1.729 -0.617 -0.577 -0.2438 0.1164 0.9628 10 H(1) Bbb -0.0025 -1.323 -0.472 -0.441 0.6886 -0.6783 0.2564 Bcc 0.0057 3.052 1.089 1.018 0.6829 0.7255 0.0852 Baa -0.0020 -1.070 -0.382 -0.357 -0.1934 0.6148 0.7646 11 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 0.7106 -0.4496 0.5412 Bcc 0.0035 1.868 0.667 0.623 0.6765 0.6480 -0.3499 Baa -0.0029 -0.394 -0.140 -0.131 -0.3368 0.8826 -0.3280 12 C(13) Bbb -0.0023 -0.310 -0.111 -0.104 0.2057 0.4089 0.8891 Bcc 0.0052 0.704 0.251 0.235 0.9188 0.2319 -0.3193 Baa -0.0018 -0.979 -0.349 -0.327 -0.2786 0.9236 -0.2633 13 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.3785 0.3575 0.8538 Bcc 0.0036 1.930 0.689 0.644 0.8827 0.1382 -0.4492 Baa -0.0012 -0.634 -0.226 -0.212 -0.1194 0.6516 0.7491 14 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.3103 0.6922 -0.6516 Bcc 0.0024 1.263 0.451 0.421 0.9431 0.3102 -0.1196 Baa -0.0035 -1.863 -0.665 -0.621 0.0224 0.0570 0.9981 15 H(1) Bbb -0.0030 -1.588 -0.567 -0.530 -0.0533 0.9970 -0.0557 Bcc 0.0065 3.451 1.231 1.151 0.9983 0.0519 -0.0253 Baa -0.5016 36.298 12.952 12.108 -0.1267 0.7515 0.6474 16 O(17) Bbb -0.4456 32.245 11.506 10.756 0.8186 0.4478 -0.3597 Bcc 0.9473 -68.543 -24.458 -22.863 0.5603 -0.4844 0.6719 Baa -0.8306 60.105 21.447 20.049 0.2605 0.8828 0.3909 17 O(17) Bbb -0.8151 58.983 21.046 19.674 0.7836 0.0432 -0.6197 Bcc 1.6458 -119.087 -42.493 -39.723 0.5640 -0.4677 0.6806 Baa -0.0985 -52.546 -18.750 -17.528 -0.6327 -0.3011 0.7135 18 H(1) Bbb -0.0792 -42.254 -15.077 -14.095 0.2023 0.8250 0.5276 Bcc 0.1777 94.800 33.827 31.622 0.7475 -0.4782 0.4611 Baa -0.5207 37.679 13.445 12.568 0.3597 0.7352 0.5745 19 O(17) Bbb -0.4653 33.668 12.014 11.230 -0.1633 -0.5566 0.8146 Bcc 0.9860 -71.347 -25.458 -23.799 0.9187 -0.3868 -0.0802 Baa -0.8373 60.587 21.619 20.210 0.4187 0.8891 0.1848 20 O(17) Bbb -0.8294 60.012 21.414 20.018 -0.1180 -0.1485 0.9818 Bcc 1.6667 -120.600 -43.033 -40.228 0.9004 -0.4329 0.0428 --------------------------------------------------------------------------------- 1\1\GINC-NODE345\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,-0.6764715998,2.1767138583,0.4793763263\H,-0.4878823104, 1.8975620559,1.5152364482\H,0.1111108056,2.8491547762,0.1449304756\H,- 1.624076335,2.7098513514,0.4307241959\C,-0.7371756364,0.9515209229,-0. 4062771814\H,-0.9101614112,1.2360818414,-1.4479338469\C,0.4704279798,0 .0090794438,-0.3193769042\H,0.4980525545,-0.6407751217,-1.1935382505\C ,1.8146397919,0.6848863976,-0.137644772\H,1.8312553006,1.193716481,0.8 275114677\H,1.9051687417,1.4607523963,-0.9018076142\C,2.9779857719,-0. 2921117729,-0.2391810839\H,3.0078636762,-0.7645157875,-1.2217895662\H, 3.9265602006,0.2193694708,-0.0825658221\H,2.8900696249,-1.0787075053,0 .508927739\O,-1.9046287045,0.2384896646,0.0662026326\O,-2.1009635325,- 0.9148996311,-0.617184612\H,-1.272990794,-1.650744313,-0.1623763194\O, 0.2297975614,-0.855850009,0.819783126\O,-0.3188926855,-2.0267245197,0. 4069135614\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8316626\S2=0.75 7813\S2-1=0.\S2A=0.750035\RMSD=7.490e-09\RMSF=1.576e-05\Dipole=1.04191 1,1.2353042,-0.5406218\Quadrupole=-1.5076091,0.8804667,0.6271424,-0.85 79151,-0.4252108,0.8477592\PG=C01 [X(C5H11O4)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 3 days 16 hours 52 minutes 16.8 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 18:02:35 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-rs-avtz-16ooh-ts03.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.6764715998,2.1767138583,0.4793763263 H,0,-0.4878823104,1.8975620559,1.5152364482 H,0,0.1111108056,2.8491547762,0.1449304756 H,0,-1.624076335,2.7098513514,0.4307241959 C,0,-0.7371756364,0.9515209229,-0.4062771814 H,0,-0.9101614112,1.2360818414,-1.4479338469 C,0,0.4704279798,0.0090794438,-0.3193769042 H,0,0.4980525545,-0.6407751217,-1.1935382505 C,0,1.8146397919,0.6848863976,-0.137644772 H,0,1.8312553006,1.193716481,0.8275114677 H,0,1.9051687417,1.4607523963,-0.9018076142 C,0,2.9779857719,-0.2921117729,-0.2391810839 H,0,3.0078636762,-0.7645157875,-1.2217895662 H,0,3.9265602006,0.2193694708,-0.0825658221 H,0,2.8900696249,-1.0787075053,0.508927739 O,0,-1.9046287045,0.2384896646,0.0662026326 O,0,-2.1009635325,-0.9148996311,-0.617184612 H,0,-1.272990794,-1.650744313,-0.1623763194 O,0,0.2297975614,-0.855850009,0.819783126 O,0,-0.3188926855,-2.0267245197,0.4069135614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.513 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5343 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4473 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5155 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4504 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0928 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5226 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3549 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1974 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1729 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3574 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9843 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5896 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8599 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2815 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4571 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6071 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6831 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.6374 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 103.8996 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7722 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1531 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.2875 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.9295 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.5313 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.2724 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.8576 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.18 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.5965 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.1181 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.8331 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.5555 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6296 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2775 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2224 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0351 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.7669 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.8525 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0071 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9527 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.1044 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.8153 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.3762 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.6968 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.0334 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.5333 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.0668 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -53.4573 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.0529 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.1557 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 67.4538 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -174.0361 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.0727 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -173.3178 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.8077 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -161.5696 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -36.5674 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 83.9356 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -35.4954 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 89.5068 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -149.9902 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 82.3757 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -152.6221 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -32.1191 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -179.1409 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 63.2103 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -55.6903 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 64.6144 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -50.8335 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -172.6233 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -170.3463 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 74.2058 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -47.5841 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -54.6175 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -170.0654 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 68.1447 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 96.269 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -20.759 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -138.8455 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.2521 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.7447 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -58.7395 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.6389 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -56.6357 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 63.3695 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.1721 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 60.8311 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -179.1636 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 76.0993 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -16.6353 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -1.7178 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -56.6621 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 -0.676472 2.176714 0.479376 2 1 0 -0.487882 1.897562 1.515236 3 1 0 0.111111 2.849155 0.144930 4 1 0 -1.624076 2.709851 0.430724 5 6 0 -0.737176 0.951521 -0.406277 6 1 0 -0.910161 1.236082 -1.447934 7 6 0 0.470428 0.009079 -0.319377 8 1 0 0.498053 -0.640775 -1.193538 9 6 0 1.814640 0.684886 -0.137645 10 1 0 1.831255 1.193716 0.827511 11 1 0 1.905169 1.460752 -0.901808 12 6 0 2.977986 -0.292112 -0.239181 13 1 0 3.007864 -0.764516 -1.221790 14 1 0 3.926560 0.219369 -0.082566 15 1 0 2.890070 -1.078708 0.508928 16 8 0 -1.904629 0.238490 0.066203 17 8 0 -2.100964 -0.914900 -0.617185 18 1 0 -1.272991 -1.650744 -0.162376 19 8 0 0.229798 -0.855850 0.819783 20 8 0 -0.318893 -2.026725 0.406914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089265 0.000000 3 H 1.088263 1.772586 0.000000 4 H 1.088374 1.768309 1.764074 0.000000 5 C 1.512999 2.156236 2.150450 2.139834 0.000000 6 H 2.157296 3.065331 2.486407 2.492193 1.093594 7 C 2.579152 2.801880 2.900124 3.499110 1.534293 8 H 3.480861 3.840922 3.757770 4.285832 2.163556 9 C 2.968484 3.082889 2.768739 4.030917 2.579732 10 H 2.715912 2.519278 2.483000 3.794130 2.859673 11 H 3.014156 3.429227 2.498393 3.973847 2.736211 12 C 4.468387 4.459248 4.270137 5.535299 3.921348 13 H 5.011898 5.176699 4.828842 6.021370 4.199424 14 H 5.033376 4.985640 4.639524 6.105369 4.731941 15 H 4.828960 4.613176 4.825268 5.893794 4.256329 16 O 2.331479 2.619044 3.299239 2.513805 1.447272 17 O 3.576269 3.880617 4.431952 3.803203 2.321190 18 H 3.926464 4.002656 4.717973 4.414728 2.668027 19 O 3.183339 2.929163 3.767834 4.037628 2.388483 20 O 4.219243 4.081294 4.901810 4.913168 3.115475 6 7 8 9 10 6 H 0.000000 7 C 2.164533 0.000000 8 H 2.360164 1.089602 0.000000 9 C 3.073307 1.515469 2.146087 0.000000 10 H 3.562978 2.137889 3.037669 1.091197 0.000000 11 H 2.876598 2.122513 2.545879 1.092753 1.751375 12 C 4.349040 2.526854 2.680006 1.522567 2.158821 13 H 4.405049 2.802031 2.513018 2.167930 3.068993 14 H 5.127554 3.470613 3.705236 2.163319 2.483525 15 H 4.860999 2.779215 2.968488 2.164456 2.527151 16 O 2.068034 2.417063 2.851829 3.751504 3.930506 17 O 2.595164 2.748542 2.676231 4.256903 4.689963 18 H 3.180891 2.412296 2.284716 3.871595 4.325180 19 O 3.289107 1.450411 2.042469 2.408788 2.601048 20 O 3.799469 2.301092 2.269295 3.493041 3.895033 11 12 13 14 15 11 H 0.000000 12 C 2.159292 0.000000 13 H 2.504025 1.090678 0.000000 14 H 2.509624 1.089006 1.763481 0.000000 15 H 3.067419 1.089095 1.762945 1.763287 0.000000 16 O 4.116494 4.920846 5.176633 5.833118 4.992008 17 O 4.666244 5.130933 5.146676 6.156576 5.119118 18 H 4.508755 4.463472 4.498163 5.526213 4.255461 19 O 3.337273 2.998624 3.448770 3.954287 2.687628 20 O 4.338398 3.780969 3.913202 4.827877 3.347623 16 17 18 19 20 16 O 0.000000 17 O 1.354944 0.000000 18 H 2.005098 1.197438 0.000000 19 O 2.514207 2.738761 1.963382 0.000000 20 O 2.786008 2.336816 1.172926 1.357376 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 -0.662942 2.179771 0.478648 2 1 0 -0.477854 1.898548 1.514579 3 1 0 0.130308 2.846212 0.145590 4 1 0 -1.606277 2.720346 0.429118 5 6 0 -0.732127 0.955605 -0.407804 6 1 0 -0.901561 1.242117 -1.449510 7 6 0 0.467944 0.003678 -0.319941 8 1 0 0.491579 -0.645866 -1.194450 9 6 0 1.817180 0.668824 -0.136118 10 1 0 1.836563 1.176948 0.829358 11 1 0 1.914751 1.444399 -0.899709 12 6 0 2.972961 -0.317203 -0.236767 13 1 0 3.000377 -0.789256 -1.219616 14 1 0 3.925316 0.186737 -0.078657 15 1 0 2.877939 -1.103519 0.510766 16 8 0 -1.905727 0.251471 0.062786 17 8 0 -2.110231 -0.899947 -0.621529 18 1 0 -1.288626 -1.642522 -0.166113 19 8 0 0.219104 -0.860000 0.818405 20 8 0 -0.338223 -2.026298 0.404155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1911682 1.3561778 0.9500700 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 520.9157897428 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 = 520.9036741632 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts03.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 = 0.7578 S= 0.5039 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) = -497.831662642 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 0.76667225D+02 **** Warning!!: The largest beta MO coefficient is 0.82038456D+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= 9.66D+01 5.99D+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= 1.89D+01 3.83D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D+00 3.00D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-02 2.24D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-04 1.89D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 6.83D-06 2.80D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 9.72D-08 2.21D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-09 2.42D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.73D-12 2.42D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-13 1.89D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.27D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 94.84 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 -- -19.35658 -19.35308 -19.32546 -19.32016 -10.36613 Alpha occ. eigenvalues -- -10.36275 -10.30846 -10.29695 -10.28694 -1.29677 Alpha occ. eigenvalues -- -1.26443 -1.03834 -0.97857 -0.90652 -0.86220 Alpha occ. eigenvalues -- -0.80143 -0.73853 -0.69409 -0.67699 -0.62413 Alpha occ. eigenvalues -- -0.60822 -0.58087 -0.57139 -0.54827 -0.54227 Alpha occ. eigenvalues -- -0.52368 -0.50914 -0.50070 -0.48292 -0.47357 Alpha occ. eigenvalues -- -0.46163 -0.44937 -0.43507 -0.40332 -0.38330 Alpha occ. eigenvalues -- -0.36950 -0.35444 Alpha virt. eigenvalues -- 0.02470 0.03302 0.03510 0.04397 0.05376 Alpha virt. eigenvalues -- 0.05448 0.06015 0.06341 0.06487 0.07952 Alpha virt. eigenvalues -- 0.08272 0.09865 0.10501 0.10700 0.11252 Alpha virt. eigenvalues -- 0.11428 0.11708 0.12177 0.12637 0.13008 Alpha virt. eigenvalues -- 0.13710 0.14071 0.14207 0.14700 0.14877 Alpha virt. eigenvalues -- 0.15070 0.15849 0.16008 0.17273 0.17799 Alpha virt. eigenvalues -- 0.18650 0.19258 0.19979 0.20456 0.20712 Alpha virt. eigenvalues -- 0.20971 0.21683 0.22173 0.22569 0.23220 Alpha virt. eigenvalues -- 0.23333 0.23763 0.23986 0.24899 0.25429 Alpha virt. eigenvalues -- 0.25931 0.26153 0.26799 0.27373 0.28087 Alpha virt. eigenvalues -- 0.28505 0.28866 0.29362 0.29992 0.30863 Alpha virt. eigenvalues -- 0.31407 0.31721 0.32287 0.32397 0.32940 Alpha virt. eigenvalues -- 0.33580 0.34207 0.35085 0.35696 0.35935 Alpha virt. eigenvalues -- 0.36556 0.37393 0.37774 0.38173 0.38553 Alpha virt. eigenvalues -- 0.38713 0.38916 0.39268 0.39738 0.39812 Alpha virt. eigenvalues -- 0.40491 0.41248 0.41927 0.42043 0.42493 Alpha virt. eigenvalues -- 0.42812 0.43327 0.43977 0.44052 0.44175 Alpha virt. eigenvalues -- 0.45171 0.45906 0.46444 0.46886 0.47309 Alpha virt. eigenvalues -- 0.47728 0.48637 0.48871 0.49702 0.50698 Alpha virt. eigenvalues -- 0.51110 0.51304 0.51588 0.52223 0.52874 Alpha virt. eigenvalues -- 0.53544 0.54267 0.54455 0.54587 0.55238 Alpha virt. eigenvalues -- 0.55611 0.56193 0.56854 0.57539 0.58119 Alpha virt. eigenvalues -- 0.58498 0.60018 0.60809 0.61025 0.61357 Alpha virt. eigenvalues -- 0.62157 0.62301 0.62885 0.63809 0.64119 Alpha virt. eigenvalues -- 0.65592 0.66319 0.66939 0.68485 0.69114 Alpha virt. eigenvalues -- 0.69446 0.70818 0.72058 0.72922 0.74275 Alpha virt. eigenvalues -- 0.74508 0.75731 0.76006 0.76252 0.77050 Alpha virt. eigenvalues -- 0.77679 0.78298 0.78728 0.79771 0.80758 Alpha virt. eigenvalues -- 0.81612 0.82248 0.82311 0.83053 0.83488 Alpha virt. eigenvalues -- 0.83780 0.84733 0.85065 0.85768 0.86726 Alpha virt. eigenvalues -- 0.86989 0.88338 0.88866 0.89193 0.89640 Alpha virt. eigenvalues -- 0.89834 0.90732 0.90942 0.91633 0.92233 Alpha virt. eigenvalues -- 0.92594 0.92975 0.93996 0.94840 0.95617 Alpha virt. eigenvalues -- 0.96930 0.97924 0.98252 0.98817 0.99268 Alpha virt. eigenvalues -- 1.00504 1.00909 1.01063 1.01480 1.02064 Alpha virt. eigenvalues -- 1.02566 1.02807 1.03298 1.04650 1.05007 Alpha virt. eigenvalues -- 1.06305 1.06794 1.07174 1.08278 1.08763 Alpha virt. eigenvalues -- 1.09797 1.10188 1.10575 1.10882 1.11449 Alpha virt. eigenvalues -- 1.12569 1.13195 1.13744 1.14778 1.15615 Alpha virt. eigenvalues -- 1.15931 1.17002 1.17641 1.19261 1.19507 Alpha virt. eigenvalues -- 1.20771 1.21464 1.22928 1.23278 1.23570 Alpha virt. eigenvalues -- 1.24642 1.24887 1.25860 1.26520 1.27197 Alpha virt. eigenvalues -- 1.28449 1.29068 1.30013 1.30040 1.31272 Alpha virt. eigenvalues -- 1.32065 1.32627 1.34397 1.35001 1.35466 Alpha virt. eigenvalues -- 1.36051 1.36429 1.37929 1.38912 1.39298 Alpha virt. eigenvalues -- 1.40167 1.40406 1.41438 1.42174 1.43722 Alpha virt. eigenvalues -- 1.44481 1.45192 1.45573 1.46318 1.47330 Alpha virt. eigenvalues -- 1.48570 1.49629 1.50603 1.50763 1.51200 Alpha virt. eigenvalues -- 1.52945 1.53260 1.53828 1.54418 1.54633 Alpha virt. eigenvalues -- 1.56119 1.56361 1.57300 1.57722 1.58058 Alpha virt. eigenvalues -- 1.59026 1.59284 1.59617 1.60288 1.60676 Alpha virt. eigenvalues -- 1.61562 1.62331 1.63305 1.63671 1.64249 Alpha virt. eigenvalues -- 1.66356 1.67033 1.67335 1.68110 1.68679 Alpha virt. eigenvalues -- 1.70057 1.70574 1.70868 1.73000 1.73306 Alpha virt. eigenvalues -- 1.73814 1.74344 1.74530 1.75685 1.77291 Alpha virt. eigenvalues -- 1.78320 1.79280 1.79801 1.80418 1.81438 Alpha virt. eigenvalues -- 1.83067 1.83486 1.84344 1.85170 1.85627 Alpha virt. eigenvalues -- 1.87062 1.87687 1.88164 1.88979 1.89467 Alpha virt. eigenvalues -- 1.92037 1.92661 1.93200 1.94449 1.95149 Alpha virt. eigenvalues -- 1.97069 1.97845 1.99096 2.00023 2.00622 Alpha virt. eigenvalues -- 2.01818 2.03386 2.04166 2.05178 2.07229 Alpha virt. eigenvalues -- 2.07551 2.07901 2.09964 2.10910 2.11562 Alpha virt. eigenvalues -- 2.12370 2.14056 2.14620 2.15978 2.17928 Alpha virt. eigenvalues -- 2.18560 2.19476 2.19837 2.20284 2.22358 Alpha virt. eigenvalues -- 2.22621 2.24026 2.25530 2.26306 2.27245 Alpha virt. eigenvalues -- 2.28713 2.30391 2.30700 2.31417 2.32202 Alpha virt. eigenvalues -- 2.32737 2.34958 2.36920 2.37483 2.38706 Alpha virt. eigenvalues -- 2.39373 2.41656 2.42185 2.43368 2.45605 Alpha virt. eigenvalues -- 2.46327 2.48411 2.49095 2.51026 2.52261 Alpha virt. eigenvalues -- 2.53403 2.55957 2.58069 2.60102 2.61161 Alpha virt. eigenvalues -- 2.62869 2.63166 2.64322 2.69172 2.70553 Alpha virt. eigenvalues -- 2.71944 2.72985 2.76572 2.76906 2.78524 Alpha virt. eigenvalues -- 2.81505 2.81849 2.83759 2.84869 2.86105 Alpha virt. eigenvalues -- 2.88875 2.90382 2.90618 2.93158 2.96131 Alpha virt. eigenvalues -- 2.97212 3.00128 3.02406 3.04213 3.05969 Alpha virt. eigenvalues -- 3.08973 3.09427 3.10703 3.12170 3.15764 Alpha virt. eigenvalues -- 3.17315 3.19039 3.19544 3.21401 3.22376 Alpha virt. eigenvalues -- 3.25083 3.25842 3.27906 3.29189 3.31043 Alpha virt. eigenvalues -- 3.32215 3.32902 3.34175 3.36015 3.37061 Alpha virt. eigenvalues -- 3.37791 3.39475 3.40869 3.42640 3.43983 Alpha virt. eigenvalues -- 3.44629 3.45550 3.46149 3.47462 3.49226 Alpha virt. eigenvalues -- 3.50560 3.50652 3.53871 3.54317 3.55124 Alpha virt. eigenvalues -- 3.56783 3.57679 3.58774 3.60337 3.61871 Alpha virt. eigenvalues -- 3.62162 3.64439 3.64728 3.65653 3.67159 Alpha virt. eigenvalues -- 3.69499 3.70491 3.71423 3.72962 3.74128 Alpha virt. eigenvalues -- 3.74451 3.75454 3.76681 3.77394 3.78088 Alpha virt. eigenvalues -- 3.80088 3.81005 3.84271 3.85640 3.87993 Alpha virt. eigenvalues -- 3.89210 3.91313 3.93029 3.95202 3.96553 Alpha virt. eigenvalues -- 3.97184 3.99212 4.00076 4.01532 4.01814 Alpha virt. eigenvalues -- 4.03179 4.03902 4.04283 4.05108 4.06112 Alpha virt. eigenvalues -- 4.06713 4.08194 4.10007 4.11319 4.12516 Alpha virt. eigenvalues -- 4.13684 4.16789 4.17050 4.18500 4.20914 Alpha virt. eigenvalues -- 4.21643 4.23150 4.23908 4.24983 4.26318 Alpha virt. eigenvalues -- 4.26739 4.28786 4.32607 4.33783 4.34889 Alpha virt. eigenvalues -- 4.36747 4.37380 4.39442 4.41054 4.43663 Alpha virt. eigenvalues -- 4.44206 4.45826 4.46543 4.47665 4.50234 Alpha virt. eigenvalues -- 4.51141 4.52919 4.55113 4.56351 4.59059 Alpha virt. eigenvalues -- 4.60251 4.60406 4.61369 4.62964 4.64230 Alpha virt. eigenvalues -- 4.64799 4.67770 4.70140 4.71508 4.72292 Alpha virt. eigenvalues -- 4.74075 4.75257 4.78629 4.81095 4.81370 Alpha virt. eigenvalues -- 4.83486 4.84662 4.86831 4.88305 4.89347 Alpha virt. eigenvalues -- 4.90629 4.93300 4.94517 4.96086 4.97963 Alpha virt. eigenvalues -- 4.99371 5.00047 5.01024 5.01622 5.02619 Alpha virt. eigenvalues -- 5.03932 5.06836 5.07968 5.09547 5.11145 Alpha virt. eigenvalues -- 5.12707 5.14732 5.16291 5.17966 5.18022 Alpha virt. eigenvalues -- 5.19470 5.21242 5.23811 5.26079 5.26692 Alpha virt. eigenvalues -- 5.28561 5.33026 5.34619 5.38732 5.40212 Alpha virt. eigenvalues -- 5.41541 5.42845 5.45873 5.46684 5.49020 Alpha virt. eigenvalues -- 5.50401 5.53974 5.57228 5.59050 5.61491 Alpha virt. eigenvalues -- 5.64935 5.65206 5.68799 5.72292 5.75533 Alpha virt. eigenvalues -- 5.76248 5.79165 5.83890 5.84668 5.87753 Alpha virt. eigenvalues -- 5.92684 5.93806 5.95294 5.98399 6.00121 Alpha virt. eigenvalues -- 6.02859 6.06022 6.09194 6.11043 6.13569 Alpha virt. eigenvalues -- 6.19687 6.22491 6.24223 6.30578 6.34840 Alpha virt. eigenvalues -- 6.38657 6.40856 6.43806 6.44648 6.48000 Alpha virt. eigenvalues -- 6.50839 6.51896 6.54212 6.54656 6.56761 Alpha virt. eigenvalues -- 6.59826 6.62886 6.63235 6.65139 6.67828 Alpha virt. eigenvalues -- 6.71147 6.72684 6.75470 6.78388 6.85563 Alpha virt. eigenvalues -- 6.89513 6.92758 6.93640 6.97323 7.01756 Alpha virt. eigenvalues -- 7.03009 7.06668 7.08050 7.09304 7.11863 Alpha virt. eigenvalues -- 7.12333 7.15511 7.17170 7.20233 7.20469 Alpha virt. eigenvalues -- 7.28897 7.33813 7.39001 7.43048 7.47762 Alpha virt. eigenvalues -- 7.52623 7.55600 7.66179 7.79908 7.84394 Alpha virt. eigenvalues -- 7.88247 8.01445 8.07635 8.38280 8.45751 Alpha virt. eigenvalues -- 8.62152 14.15491 14.83946 15.04147 15.56862 Alpha virt. eigenvalues -- 17.44120 17.58900 18.06948 18.54824 19.02973 Beta occ. eigenvalues -- -19.35124 -19.34800 -19.31635 -19.31109 -10.36614 Beta occ. eigenvalues -- -10.36286 -10.30845 -10.29696 -10.28693 -1.28117 Beta occ. eigenvalues -- -1.24808 -1.02302 -0.95909 -0.90094 -0.85801 Beta occ. eigenvalues -- -0.79914 -0.73658 -0.68591 -0.66611 -0.61265 Beta occ. eigenvalues -- -0.59895 -0.57529 -0.55660 -0.54247 -0.53005 Beta occ. eigenvalues -- -0.50906 -0.49863 -0.48111 -0.47891 -0.46454 Beta occ. eigenvalues -- -0.45183 -0.44774 -0.43312 -0.39372 -0.36193 Beta occ. eigenvalues -- -0.33266 Beta virt. eigenvalues -- -0.09071 0.02468 0.03305 0.03491 0.04399 Beta virt. eigenvalues -- 0.05370 0.05441 0.06018 0.06330 0.06482 Beta virt. eigenvalues -- 0.07947 0.08255 0.10012 0.10522 0.10761 Beta virt. eigenvalues -- 0.11253 0.11479 0.11865 0.12198 0.12649 Beta virt. eigenvalues -- 0.13208 0.13826 0.14216 0.14436 0.14741 Beta virt. eigenvalues -- 0.14998 0.15082 0.15892 0.16042 0.17405 Beta virt. eigenvalues -- 0.17968 0.18762 0.19315 0.20144 0.20485 Beta virt. eigenvalues -- 0.20775 0.21149 0.21761 0.22216 0.22679 Beta virt. eigenvalues -- 0.23250 0.23409 0.23800 0.24051 0.24932 Beta virt. eigenvalues -- 0.25508 0.26013 0.26206 0.26822 0.27400 Beta virt. eigenvalues -- 0.28123 0.28520 0.28962 0.29412 0.30045 Beta virt. eigenvalues -- 0.30923 0.31444 0.31764 0.32308 0.32442 Beta virt. eigenvalues -- 0.33031 0.33611 0.34274 0.35122 0.35744 Beta virt. eigenvalues -- 0.35977 0.36615 0.37473 0.37921 0.38449 Beta virt. eigenvalues -- 0.38690 0.38743 0.38958 0.39288 0.39798 Beta virt. eigenvalues -- 0.39946 0.40547 0.41293 0.42037 0.42162 Beta virt. eigenvalues -- 0.42514 0.42885 0.43372 0.43996 0.44188 Beta virt. eigenvalues -- 0.44238 0.45184 0.45977 0.46503 0.46994 Beta virt. eigenvalues -- 0.47351 0.47858 0.48779 0.48932 0.49712 Beta virt. eigenvalues -- 0.50784 0.51123 0.51412 0.51688 0.52331 Beta virt. eigenvalues -- 0.52952 0.53568 0.54280 0.54484 0.54622 Beta virt. eigenvalues -- 0.55302 0.55627 0.56216 0.56894 0.57592 Beta virt. eigenvalues -- 0.58259 0.58531 0.60180 0.60903 0.61061 Beta virt. eigenvalues -- 0.61382 0.62200 0.62374 0.62975 0.63855 Beta virt. eigenvalues -- 0.64223 0.65677 0.66396 0.67006 0.68539 Beta virt. eigenvalues -- 0.69151 0.69485 0.70871 0.72079 0.73054 Beta virt. eigenvalues -- 0.74326 0.74560 0.75762 0.76037 0.76301 Beta virt. eigenvalues -- 0.77079 0.77716 0.78348 0.78834 0.79817 Beta virt. eigenvalues -- 0.80871 0.81650 0.82274 0.82375 0.83100 Beta virt. eigenvalues -- 0.83528 0.83811 0.84768 0.85117 0.85835 Beta virt. eigenvalues -- 0.86750 0.87063 0.88401 0.88912 0.89263 Beta virt. eigenvalues -- 0.89691 0.89882 0.90770 0.90991 0.91702 Beta virt. eigenvalues -- 0.92273 0.92669 0.93058 0.94054 0.94975 Beta virt. eigenvalues -- 0.95796 0.96987 0.98112 0.98383 0.98927 Beta virt. eigenvalues -- 0.99328 1.00546 1.00948 1.01183 1.01522 Beta virt. eigenvalues -- 1.02166 1.02601 1.02883 1.03375 1.04738 Beta virt. eigenvalues -- 1.05038 1.06414 1.06891 1.07367 1.08339 Beta virt. eigenvalues -- 1.08779 1.09893 1.10210 1.10614 1.10900 Beta virt. eigenvalues -- 1.11485 1.12593 1.13233 1.13817 1.14911 Beta virt. eigenvalues -- 1.15683 1.15972 1.17081 1.17672 1.19326 Beta virt. eigenvalues -- 1.19556 1.20847 1.21517 1.23021 1.23343 Beta virt. eigenvalues -- 1.23617 1.24815 1.24935 1.25892 1.26611 Beta virt. eigenvalues -- 1.27277 1.28565 1.29139 1.30056 1.30124 Beta virt. eigenvalues -- 1.31340 1.32117 1.32694 1.34429 1.35057 Beta virt. eigenvalues -- 1.35512 1.36127 1.36519 1.38011 1.39037 Beta virt. eigenvalues -- 1.39348 1.40238 1.40458 1.41536 1.42361 Beta virt. eigenvalues -- 1.43760 1.44630 1.45312 1.45636 1.46368 Beta virt. eigenvalues -- 1.47374 1.48711 1.49727 1.50653 1.50845 Beta virt. eigenvalues -- 1.51346 1.53013 1.53325 1.53871 1.54469 Beta virt. eigenvalues -- 1.54732 1.56152 1.56450 1.57382 1.57756 Beta virt. eigenvalues -- 1.58133 1.59087 1.59367 1.59655 1.60327 Beta virt. eigenvalues -- 1.60754 1.61641 1.62468 1.63348 1.63717 Beta virt. eigenvalues -- 1.64303 1.66416 1.67084 1.67454 1.68220 Beta virt. eigenvalues -- 1.68732 1.70142 1.70645 1.70989 1.73106 Beta virt. eigenvalues -- 1.73439 1.73933 1.74392 1.74578 1.75840 Beta virt. eigenvalues -- 1.77400 1.78533 1.79446 1.79948 1.80697 Beta virt. eigenvalues -- 1.81509 1.83151 1.83613 1.84438 1.85404 Beta virt. eigenvalues -- 1.85731 1.87110 1.87818 1.88288 1.89101 Beta virt. eigenvalues -- 1.89589 1.92159 1.92743 1.93257 1.94547 Beta virt. eigenvalues -- 1.95219 1.97124 1.97895 1.99222 2.00103 Beta virt. eigenvalues -- 2.00782 2.01968 2.03626 2.04280 2.05332 Beta virt. eigenvalues -- 2.07483 2.07678 2.08026 2.10123 2.10989 Beta virt. eigenvalues -- 2.11726 2.12499 2.14215 2.14725 2.16062 Beta virt. eigenvalues -- 2.18090 2.18780 2.19563 2.20014 2.20416 Beta virt. eigenvalues -- 2.22586 2.22867 2.24344 2.25911 2.26622 Beta virt. eigenvalues -- 2.27512 2.28902 2.30601 2.30956 2.31776 Beta virt. eigenvalues -- 2.32427 2.32923 2.35178 2.37149 2.37871 Beta virt. eigenvalues -- 2.38927 2.39756 2.42144 2.42538 2.43630 Beta virt. eigenvalues -- 2.45939 2.46472 2.48680 2.49455 2.51231 Beta virt. eigenvalues -- 2.52530 2.53615 2.56176 2.58394 2.60461 Beta virt. eigenvalues -- 2.61565 2.63231 2.63506 2.64720 2.69816 Beta virt. eigenvalues -- 2.70859 2.72224 2.73308 2.76926 2.77289 Beta virt. eigenvalues -- 2.78811 2.81807 2.82277 2.83999 2.85168 Beta virt. eigenvalues -- 2.86469 2.89429 2.90763 2.90928 2.93548 Beta virt. eigenvalues -- 2.96612 2.97487 3.00487 3.02621 3.04524 Beta virt. eigenvalues -- 3.06263 3.09272 3.09724 3.10907 3.12620 Beta virt. eigenvalues -- 3.15950 3.17590 3.19366 3.19923 3.21665 Beta virt. eigenvalues -- 3.22531 3.25535 3.26010 3.28076 3.29303 Beta virt. eigenvalues -- 3.31350 3.32542 3.33158 3.34410 3.36400 Beta virt. eigenvalues -- 3.37234 3.37998 3.39681 3.41037 3.42712 Beta virt. eigenvalues -- 3.44018 3.44681 3.45865 3.46213 3.47611 Beta virt. eigenvalues -- 3.49356 3.50626 3.50754 3.53987 3.54396 Beta virt. eigenvalues -- 3.55208 3.56898 3.57811 3.58828 3.60402 Beta virt. eigenvalues -- 3.61959 3.62232 3.64560 3.64772 3.65703 Beta virt. eigenvalues -- 3.67194 3.69556 3.70562 3.71478 3.73001 Beta virt. eigenvalues -- 3.74188 3.74528 3.75497 3.76722 3.77424 Beta virt. eigenvalues -- 3.78147 3.80156 3.81030 3.84309 3.85685 Beta virt. eigenvalues -- 3.88050 3.89299 3.91355 3.93058 3.95275 Beta virt. eigenvalues -- 3.96608 3.97210 3.99253 4.00125 4.01549 Beta virt. eigenvalues -- 4.01833 4.03166 4.03969 4.04339 4.05165 Beta virt. eigenvalues -- 4.06119 4.06718 4.08260 4.10030 4.11437 Beta virt. eigenvalues -- 4.12595 4.13775 4.16881 4.17128 4.18567 Beta virt. eigenvalues -- 4.20949 4.21783 4.23102 4.23968 4.25106 Beta virt. eigenvalues -- 4.26495 4.26858 4.28846 4.32625 4.33834 Beta virt. eigenvalues -- 4.35123 4.36828 4.37492 4.39908 4.41189 Beta virt. eigenvalues -- 4.43793 4.44247 4.45873 4.46833 4.47785 Beta virt. eigenvalues -- 4.50472 4.51265 4.53080 4.55208 4.56533 Beta virt. eigenvalues -- 4.59126 4.60528 4.60555 4.61431 4.63103 Beta virt. eigenvalues -- 4.64516 4.65042 4.68134 4.70305 4.71901 Beta virt. eigenvalues -- 4.72500 4.74266 4.75711 4.78789 4.81209 Beta virt. eigenvalues -- 4.81609 4.83735 4.84743 4.86899 4.88479 Beta virt. eigenvalues -- 4.89393 4.90637 4.93380 4.94582 4.96191 Beta virt. eigenvalues -- 4.98113 4.99473 5.00100 5.01116 5.01778 Beta virt. eigenvalues -- 5.02718 5.04043 5.07046 5.08167 5.09617 Beta virt. eigenvalues -- 5.11244 5.12802 5.14803 5.16354 5.18020 Beta virt. eigenvalues -- 5.18083 5.19604 5.21322 5.23827 5.26164 Beta virt. eigenvalues -- 5.26735 5.28645 5.33225 5.34720 5.38861 Beta virt. eigenvalues -- 5.40405 5.41567 5.42882 5.45915 5.46820 Beta virt. eigenvalues -- 5.49048 5.50456 5.54027 5.57287 5.59204 Beta virt. eigenvalues -- 5.61676 5.65277 5.65321 5.69185 5.73128 Beta virt. eigenvalues -- 5.75665 5.77198 5.79231 5.84094 5.85102 Beta virt. eigenvalues -- 5.87862 5.92782 5.93962 5.95778 5.98575 Beta virt. eigenvalues -- 6.00165 6.02926 6.06530 6.09467 6.11213 Beta virt. eigenvalues -- 6.14517 6.20744 6.23564 6.24885 6.31477 Beta virt. eigenvalues -- 6.35467 6.39170 6.41333 6.44768 6.45801 Beta virt. eigenvalues -- 6.48105 6.51210 6.53158 6.54444 6.55330 Beta virt. eigenvalues -- 6.58086 6.60228 6.63529 6.64513 6.65725 Beta virt. eigenvalues -- 6.68386 6.72256 6.73719 6.76698 6.79699 Beta virt. eigenvalues -- 6.86820 6.91362 6.94497 6.95069 6.99025 Beta virt. eigenvalues -- 7.03219 7.05070 7.08347 7.09948 7.11062 Beta virt. eigenvalues -- 7.12497 7.13932 7.16508 7.18171 7.21840 Beta virt. eigenvalues -- 7.22460 7.30766 7.35632 7.40746 7.44690 Beta virt. eigenvalues -- 7.49458 7.54247 7.57311 7.68156 7.80816 Beta virt. eigenvalues -- 7.85321 7.89684 8.02693 8.09410 8.38945 Beta virt. eigenvalues -- 8.46371 8.63879 14.16752 14.85118 15.04915 Beta virt. eigenvalues -- 15.57638 17.44126 17.58913 18.06952 18.54830 Beta virt. eigenvalues -- 19.02978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.098926 0.288232 0.336749 0.550846 -0.321056 -0.137269 2 H 0.288232 0.423279 0.004579 -0.029085 0.097591 0.002191 3 H 0.336749 0.004579 0.391541 -0.024062 0.001597 -0.010700 4 H 0.550846 -0.029085 -0.024062 0.494128 -0.109454 -0.037921 5 C -0.321056 0.097591 0.001597 -0.109454 6.549153 0.417316 6 H -0.137269 0.002191 -0.010700 -0.037921 0.417316 0.645390 7 C 0.099415 -0.098861 0.024147 -0.004865 -0.465913 -0.111238 8 H 0.032628 0.006898 0.008529 -0.000217 -0.151452 -0.043575 9 C -0.052159 0.008993 -0.013003 -0.000350 -0.105484 0.033329 10 H 0.007247 -0.008009 -0.014210 0.001877 -0.107620 0.015218 11 H -0.019414 -0.004069 -0.004840 0.000780 0.006923 -0.007910 12 C -0.007321 0.001602 0.001300 -0.001126 -0.001703 0.002349 13 H 0.001094 0.000466 -0.000223 0.000034 0.004740 0.001291 14 H -0.001174 -0.000345 -0.000447 -0.000082 0.002746 0.000135 15 H -0.000071 0.000430 0.000166 -0.000148 0.008885 0.000543 16 O 0.043182 0.004201 -0.006233 0.027616 -0.095020 -0.054140 17 O -0.007754 -0.005864 0.000248 -0.001370 -0.057057 0.005020 18 H 0.002122 -0.002128 -0.000322 -0.000082 -0.045294 0.012559 19 O 0.009056 0.020768 0.005203 0.001650 0.107432 -0.006892 20 O -0.008872 -0.002489 0.000192 -0.000459 0.056187 -0.001086 7 8 9 10 11 12 1 C 0.099415 0.032628 -0.052159 0.007247 -0.019414 -0.007321 2 H -0.098861 0.006898 0.008993 -0.008009 -0.004069 0.001602 3 H 0.024147 0.008529 -0.013003 -0.014210 -0.004840 0.001300 4 H -0.004865 -0.000217 -0.000350 0.001877 0.000780 -0.001126 5 C -0.465913 -0.151452 -0.105484 -0.107620 0.006923 -0.001703 6 H -0.111238 -0.043575 0.033329 0.015218 -0.007910 0.002349 7 C 6.322921 0.159765 -0.362174 -0.149185 -0.065955 0.069497 8 H 0.159765 0.814779 -0.135125 0.009944 -0.012863 -0.033572 9 C -0.362174 -0.135125 6.326728 0.538618 0.447783 -0.113852 10 H -0.149185 0.009944 0.538618 0.664096 -0.033110 -0.092712 11 H -0.065955 -0.012863 0.447783 -0.033110 0.446296 -0.037299 12 C 0.069497 -0.033572 -0.113852 -0.092712 -0.037299 6.062969 13 H 0.013096 -0.023467 -0.005096 -0.003778 -0.011998 0.396268 14 H -0.000665 -0.006295 -0.049730 -0.024131 -0.009222 0.454777 15 H -0.013220 -0.006279 0.001163 -0.006507 0.001356 0.377334 16 O 0.039835 -0.004336 -0.011098 0.003108 -0.000791 0.000127 17 O 0.025689 -0.033851 -0.002156 -0.000691 0.002089 0.003474 18 H 0.003176 -0.007231 0.017255 0.001050 0.001725 0.002497 19 O -0.177686 -0.097635 0.059338 0.017323 0.000442 -0.013565 20 O -0.103994 -0.015077 -0.020123 -0.010418 0.004793 0.011067 13 14 15 16 17 18 1 C 0.001094 -0.001174 -0.000071 0.043182 -0.007754 0.002122 2 H 0.000466 -0.000345 0.000430 0.004201 -0.005864 -0.002128 3 H -0.000223 -0.000447 0.000166 -0.006233 0.000248 -0.000322 4 H 0.000034 -0.000082 -0.000148 0.027616 -0.001370 -0.000082 5 C 0.004740 0.002746 0.008885 -0.095020 -0.057057 -0.045294 6 H 0.001291 0.000135 0.000543 -0.054140 0.005020 0.012559 7 C 0.013096 -0.000665 -0.013220 0.039835 0.025689 0.003176 8 H -0.023467 -0.006295 -0.006279 -0.004336 -0.033851 -0.007231 9 C -0.005096 -0.049730 0.001163 -0.011098 -0.002156 0.017255 10 H -0.003778 -0.024131 -0.006507 0.003108 -0.000691 0.001050 11 H -0.011998 -0.009222 0.001356 -0.000791 0.002089 0.001725 12 C 0.396268 0.454777 0.377334 0.000127 0.003474 0.002497 13 H 0.358345 0.004793 0.012879 0.000128 0.000889 0.000410 14 H 0.004793 0.405965 -0.021765 0.000015 0.000374 0.000036 15 H 0.012879 -0.021765 0.361019 -0.000315 0.000164 0.000536 16 O 0.000128 0.000015 -0.000315 8.639494 -0.306137 0.022061 17 O 0.000889 0.000374 0.000164 -0.306137 8.951574 0.054247 18 H 0.000410 0.000036 0.000536 0.022061 0.054247 0.483427 19 O 0.001109 -0.000863 -0.009543 -0.016491 0.025224 0.019637 20 O -0.002134 -0.000969 0.007879 0.024796 -0.201469 0.085055 19 20 1 C 0.009056 -0.008872 2 H 0.020768 -0.002489 3 H 0.005203 0.000192 4 H 0.001650 -0.000459 5 C 0.107432 0.056187 6 H -0.006892 -0.001086 7 C -0.177686 -0.103994 8 H -0.097635 -0.015077 9 C 0.059338 -0.020123 10 H 0.017323 -0.010418 11 H 0.000442 0.004793 12 C -0.013565 0.011067 13 H 0.001109 -0.002134 14 H -0.000863 -0.000969 15 H -0.009543 0.007879 16 O -0.016491 0.024796 17 O 0.025224 -0.201469 18 H 0.019637 0.085055 19 O 8.727459 -0.282601 20 O -0.282601 8.909495 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001637 -0.002428 -0.000629 0.001225 -0.009979 0.003409 2 H -0.002428 0.000570 0.001037 -0.001404 -0.000346 0.000206 3 H -0.000629 0.001037 -0.001773 -0.000199 0.000384 0.001314 4 H 0.001225 -0.001404 -0.000199 0.002304 -0.004131 0.000245 5 C -0.009979 -0.000346 0.000384 -0.004131 0.064485 0.007762 6 H 0.003409 0.000206 0.001314 0.000245 0.007762 -0.008603 7 C 0.006924 0.002122 -0.002386 0.001292 -0.049463 0.001282 8 H 0.000715 0.000456 0.000161 0.000066 -0.007267 -0.001162 9 C -0.000524 0.000769 0.001384 0.000525 0.009629 -0.002835 10 H 0.001597 -0.000330 -0.000055 0.000265 -0.001169 -0.001334 11 H 0.000174 0.000149 -0.000153 0.000171 -0.007739 0.000455 12 C -0.000096 0.000002 0.000145 0.000002 0.001174 -0.000156 13 H -0.000130 -0.000048 0.000008 0.000002 0.001196 -0.000023 14 H -0.000118 -0.000056 0.000002 0.000031 0.001649 0.000078 15 H 0.000104 0.000017 0.000039 -0.000025 -0.000591 -0.000052 16 O 0.001185 -0.000633 0.000487 0.001165 0.008154 -0.006406 17 O 0.001658 -0.000123 -0.000333 0.000057 -0.017838 0.005104 18 H -0.000547 0.000224 0.000072 -0.000035 0.000002 -0.002086 19 O -0.000157 -0.000286 -0.000272 0.000442 -0.019591 0.000926 20 O -0.000371 -0.000262 0.000071 -0.000207 0.026903 0.001307 7 8 9 10 11 12 1 C 0.006924 0.000715 -0.000524 0.001597 0.000174 -0.000096 2 H 0.002122 0.000456 0.000769 -0.000330 0.000149 0.000002 3 H -0.002386 0.000161 0.001384 -0.000055 -0.000153 0.000145 4 H 0.001292 0.000066 0.000525 0.000265 0.000171 0.000002 5 C -0.049463 -0.007267 0.009629 -0.001169 -0.007739 0.001174 6 H 0.001282 -0.001162 -0.002835 -0.001334 0.000455 -0.000156 7 C 0.012183 -0.003150 0.006974 0.010883 0.010057 -0.008992 8 H -0.003150 0.022058 -0.004595 0.001044 0.000011 -0.000185 9 C 0.006974 -0.004595 -0.002163 -0.006829 -0.006141 0.004284 10 H 0.010883 0.001044 -0.006829 -0.001866 0.005422 -0.003313 11 H 0.010057 0.000011 -0.006141 0.005422 0.007129 -0.003732 12 C -0.008992 -0.000185 0.004284 -0.003313 -0.003732 0.005362 13 H -0.003399 -0.001906 0.001302 -0.000373 -0.000519 0.000524 14 H -0.005882 -0.000415 -0.000076 -0.000720 -0.004394 0.002918 15 H 0.002959 0.000649 0.000032 -0.000076 0.001373 -0.000779 16 O -0.010511 -0.000794 -0.000876 -0.000626 -0.000191 -0.000220 17 O 0.015090 0.003207 0.002945 0.000909 0.000442 0.000287 18 H 0.005267 0.000378 -0.004094 -0.000298 0.000133 0.000255 19 O 0.021173 -0.005467 -0.001455 -0.005059 -0.003477 0.003267 20 O -0.025153 0.000669 0.004383 0.000397 0.000014 0.000179 13 14 15 16 17 18 1 C -0.000130 -0.000118 0.000104 0.001185 0.001658 -0.000547 2 H -0.000048 -0.000056 0.000017 -0.000633 -0.000123 0.000224 3 H 0.000008 0.000002 0.000039 0.000487 -0.000333 0.000072 4 H 0.000002 0.000031 -0.000025 0.001165 0.000057 -0.000035 5 C 0.001196 0.001649 -0.000591 0.008154 -0.017838 0.000002 6 H -0.000023 0.000078 -0.000052 -0.006406 0.005104 -0.002086 7 C -0.003399 -0.005882 0.002959 -0.010511 0.015090 0.005267 8 H -0.001906 -0.000415 0.000649 -0.000794 0.003207 0.000378 9 C 0.001302 -0.000076 0.000032 -0.000876 0.002945 -0.004094 10 H -0.000373 -0.000720 -0.000076 -0.000626 0.000909 -0.000298 11 H -0.000519 -0.004394 0.001373 -0.000191 0.000442 0.000133 12 C 0.000524 0.002918 -0.000779 -0.000220 0.000287 0.000255 13 H 0.001346 0.001511 -0.001106 0.000096 -0.000122 -0.000142 14 H 0.001511 0.006677 -0.002757 0.000010 -0.000002 -0.000022 15 H -0.001106 -0.002757 0.002388 0.000082 -0.000254 0.000163 16 O 0.000096 0.000010 0.000082 0.259135 -0.069749 -0.008012 17 O -0.000122 -0.000002 -0.000254 -0.069749 0.443327 0.031439 18 H -0.000142 -0.000022 0.000163 -0.008012 0.031439 -0.111506 19 O 0.002581 0.002801 -0.003454 -0.023507 0.018989 -0.004338 20 O -0.000629 -0.000491 0.000711 0.025367 -0.075378 0.022934 19 20 1 C -0.000157 -0.000371 2 H -0.000286 -0.000262 3 H -0.000272 0.000071 4 H 0.000442 -0.000207 5 C -0.019591 0.026903 6 H 0.000926 0.001307 7 C 0.021173 -0.025153 8 H -0.005467 0.000669 9 C -0.001455 0.004383 10 H -0.005059 0.000397 11 H -0.003477 0.000014 12 C 0.003267 0.000179 13 H 0.002581 -0.000629 14 H 0.002801 -0.000491 15 H -0.003454 0.000711 16 O -0.023507 0.025367 17 O 0.018989 -0.075378 18 H -0.004338 0.022934 19 O 0.268926 -0.074672 20 O -0.074672 0.456211 Mulliken charges and spin densities: 1 2 1 C -0.914407 0.000376 2 H 0.291622 -0.000365 3 H 0.299790 -0.000697 4 H 0.132290 0.001793 5 C 0.207480 0.003223 6 H 0.275392 -0.000569 7 C 0.796217 -0.012730 8 H 0.538434 0.004471 9 C -0.562856 0.002640 10 H 0.191891 -0.001532 11 H 0.295284 -0.000815 12 C -1.082112 0.000926 13 H 0.251153 0.000168 14 H 0.246846 0.000742 15 H 0.285494 -0.000578 16 O -0.310004 0.174154 17 O -0.452640 0.359654 18 H 0.349263 -0.070214 19 O -0.389366 0.177369 20 O -0.449772 0.361984 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.190706 0.001106 5 C 0.482872 0.002654 7 C 1.334651 -0.008259 9 C -0.075681 0.000293 12 C -0.298618 0.001258 16 O -0.310004 0.174154 17 O -0.452640 0.359654 19 O -0.389366 0.177369 20 O -0.100508 0.291770 APT charges: 1 1 C 0.009314 2 H 0.014007 3 H 0.011873 4 H 0.020089 5 C 0.316500 6 H -0.012315 7 C 0.203173 8 H -0.013875 9 C 0.112352 10 H -0.014493 11 H -0.029437 12 C 0.053990 13 H -0.013546 14 H -0.014496 15 H 0.018834 16 O -0.287649 17 O 0.175546 18 H -0.519494 19 O -0.257246 20 O 0.226871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055283 5 C 0.304186 7 C 0.189298 9 C 0.068422 12 C 0.044782 16 O -0.287649 17 O 0.175546 19 O -0.257246 20 O -0.292623 Electronic spatial extent (au): = 1288.3474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6745 Y= 3.1198 Z= -1.3689 Tot= 4.3313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8416 YY= -54.5965 ZZ= -54.9539 XY= -1.1297 XZ= -0.5673 YZ= 1.1435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0443 YY= 1.2008 ZZ= 0.8434 XY= -1.1297 XZ= -0.5673 YZ= 1.1435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7242 YYY= -1.4755 ZZZ= 0.7346 XYY= -7.5316 XXY= 0.6801 XXZ= 2.5876 XZZ= -3.1845 YZZ= -0.9896 YYZ= -2.3995 XYZ= 0.8750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.9274 YYYY= -559.2467 ZZZZ= -147.9359 XXXY= 1.6840 XXXZ= 2.1966 YYYX= 6.8857 YYYZ= 2.5150 ZZZX= 3.1318 ZZZY= -1.9278 XXYY= -240.0015 XXZZ= -182.2089 YYZZ= -118.0454 XXYZ= -4.3765 YYXZ= 2.6294 ZZXY= -0.5727 N-N= 5.209036741632D+02 E-N=-2.208288865677D+03 KE= 4.949872570594D+02 Exact polarizability: 114.409 -11.903 97.527 10.910 -3.466 72.588 Approx polarizability: 104.429 -5.417 102.998 11.117 -1.336 86.556 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00129 -1.44662 -0.51619 -0.48254 2 H(1) 0.00001 0.06321 0.02255 0.02108 3 H(1) -0.00024 -1.07704 -0.38431 -0.35926 4 H(1) 0.00021 0.94851 0.33845 0.31639 5 C(13) 0.00121 1.36018 0.48535 0.45371 6 H(1) 0.00003 0.13993 0.04993 0.04667 7 C(13) -0.00014 -0.15535 -0.05543 -0.05182 8 H(1) -0.00005 -0.23696 -0.08455 -0.07904 9 C(13) 0.00026 0.28728 0.10251 0.09583 10 H(1) -0.00006 -0.28282 -0.10092 -0.09434 11 H(1) 0.00005 0.23933 0.08540 0.07983 12 C(13) 0.00056 0.63132 0.22527 0.21059 13 H(1) 0.00006 0.24854 0.08868 0.08290 14 H(1) -0.00001 -0.05540 -0.01977 -0.01848 15 H(1) 0.00004 0.20025 0.07145 0.06680 16 O(17) 0.02511 -15.21922 -5.43060 -5.07659 17 O(17) -0.00668 4.04969 1.44503 1.35083 18 H(1) -0.02516 -112.44660 -40.12374 -37.50815 19 O(17) 0.02678 -16.23651 -5.79359 -5.41592 20 O(17) -0.00498 3.02095 1.07795 1.00768 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000693 0.005157 -0.004464 2 Atom -0.002014 0.003826 -0.001812 3 Atom -0.000883 0.002997 -0.002114 4 Atom -0.002799 0.005794 -0.002994 5 Atom 0.003623 0.004875 -0.008499 6 Atom -0.001890 0.002211 -0.000321 7 Atom 0.002562 -0.000705 -0.001856 8 Atom 0.000663 -0.005565 0.004902 9 Atom 0.001890 0.001775 -0.003665 10 Atom 0.001299 0.001826 -0.003125 11 Atom 0.000773 0.000409 -0.001182 12 Atom 0.003998 -0.002389 -0.001609 13 Atom 0.002421 -0.001724 -0.000697 14 Atom 0.001976 -0.000842 -0.001134 15 Atom 0.006436 -0.002952 -0.003484 16 Atom -0.009292 -0.150415 0.159707 17 Atom -0.033444 -0.288910 0.322353 18 Atom 0.056609 -0.022206 -0.034403 19 Atom 0.752324 -0.278072 -0.474252 20 Atom 1.192938 -0.367867 -0.825071 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002094 0.000863 0.001055 2 Atom 0.001414 0.001651 0.003811 3 Atom 0.001822 0.000253 -0.000119 4 Atom 0.000301 0.000507 0.001486 5 Atom -0.000772 -0.001302 -0.006661 6 Atom 0.003934 -0.003486 -0.006987 7 Atom 0.004809 -0.004920 -0.005792 8 Atom 0.001759 -0.005946 -0.005710 9 Atom 0.005198 -0.001558 -0.001608 10 Atom 0.004084 0.000655 0.000422 11 Atom 0.002251 -0.001107 -0.001373 12 Atom 0.001795 -0.002286 -0.000380 13 Atom 0.000672 -0.002145 -0.000322 14 Atom 0.001039 -0.000399 -0.000136 15 Atom 0.000489 -0.000251 -0.000042 16 Atom -0.372694 0.528932 -0.480601 17 Atom -0.652688 0.942991 -0.788677 18 Atom -0.095491 0.097239 -0.052492 19 Atom -0.530407 -0.118356 0.021604 20 Atom -0.975915 0.095520 -0.047525 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -0.630 -0.225 -0.210 -0.1765 -0.0677 0.9820 1 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.9338 -0.3270 0.1453 Bcc 0.0060 0.803 0.287 0.268 0.3112 0.9426 0.1209 Baa -0.0041 -2.210 -0.788 -0.737 -0.4362 -0.3241 0.8394 2 H(1) Bbb -0.0021 -1.119 -0.399 -0.373 0.8678 -0.3983 0.2972 Bcc 0.0062 3.328 1.188 1.110 0.2381 0.8581 0.4550 Baa -0.0022 -1.193 -0.426 -0.398 -0.3740 0.1511 0.9151 3 H(1) Bbb -0.0015 -0.791 -0.282 -0.264 0.8513 -0.3357 0.4033 Bcc 0.0037 1.984 0.708 0.662 0.3681 0.9298 -0.0031 Baa -0.0035 -1.881 -0.671 -0.627 -0.5358 -0.1161 0.8363 4 H(1) Bbb -0.0025 -1.349 -0.481 -0.450 0.8433 -0.1238 0.5230 Bcc 0.0061 3.230 1.153 1.078 0.0429 0.9855 0.1642 Baa -0.0114 -1.530 -0.546 -0.510 0.0992 0.3809 0.9193 5 C(13) Bbb 0.0038 0.505 0.180 0.168 0.9935 0.0135 -0.1128 Bcc 0.0076 1.025 0.366 0.342 -0.0554 0.9245 -0.3771 Baa -0.0062 -3.290 -1.174 -1.097 0.0659 0.6207 0.7813 6 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 0.9161 -0.3480 0.1993 Bcc 0.0103 5.501 1.963 1.835 0.3956 0.7026 -0.5915 Baa -0.0071 -0.957 -0.342 -0.319 0.0738 0.6366 0.7677 7 C(13) Bbb -0.0034 -0.451 -0.161 -0.150 0.7521 -0.5411 0.3763 Bcc 0.0105 1.408 0.502 0.470 0.6550 0.5496 -0.5187 Baa -0.0082 -4.361 -1.556 -1.455 0.1213 0.8882 0.4431 8 H(1) Bbb -0.0029 -1.542 -0.550 -0.514 0.8515 -0.3226 0.4134 Bcc 0.0111 5.903 2.106 1.969 -0.5101 -0.3271 0.7955 Baa -0.0041 -0.552 -0.197 -0.184 0.0956 0.1827 0.9785 9 C(13) Bbb -0.0034 -0.451 -0.161 -0.151 0.7112 -0.7003 0.0613 Bcc 0.0075 1.004 0.358 0.335 0.6965 0.6900 -0.1969 Baa -0.0032 -1.729 -0.617 -0.577 -0.2438 0.1164 0.9628 10 H(1) Bbb -0.0025 -1.323 -0.472 -0.441 0.6886 -0.6783 0.2564 Bcc 0.0057 3.052 1.089 1.018 0.6829 0.7255 0.0852 Baa -0.0020 -1.070 -0.382 -0.357 -0.1934 0.6148 0.7646 11 H(1) Bbb -0.0015 -0.798 -0.285 -0.266 0.7106 -0.4496 0.5412 Bcc 0.0035 1.868 0.667 0.623 0.6765 0.6480 -0.3499 Baa -0.0029 -0.394 -0.140 -0.131 -0.3368 0.8826 -0.3280 12 C(13) Bbb -0.0023 -0.310 -0.111 -0.104 0.2057 0.4089 0.8891 Bcc 0.0052 0.704 0.251 0.235 0.9188 0.2319 -0.3193 Baa -0.0018 -0.979 -0.349 -0.327 -0.2786 0.9236 -0.2633 13 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.3785 0.3575 0.8538 Bcc 0.0036 1.930 0.689 0.644 0.8827 0.1382 -0.4492 Baa -0.0012 -0.634 -0.226 -0.212 -0.1194 0.6516 0.7491 14 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 -0.3103 0.6922 -0.6516 Bcc 0.0024 1.263 0.451 0.421 0.9431 0.3102 -0.1196 Baa -0.0035 -1.863 -0.665 -0.621 0.0224 0.0570 0.9981 15 H(1) Bbb -0.0030 -1.588 -0.567 -0.530 -0.0533 0.9970 -0.0557 Bcc 0.0065 3.451 1.231 1.151 0.9983 0.0519 -0.0253 Baa -0.5016 36.298 12.952 12.108 -0.1267 0.7515 0.6474 16 O(17) Bbb -0.4456 32.245 11.506 10.756 0.8186 0.4478 -0.3597 Bcc 0.9473 -68.543 -24.458 -22.863 0.5603 -0.4844 0.6719 Baa -0.8306 60.105 21.447 20.049 0.2605 0.8828 0.3909 17 O(17) Bbb -0.8151 58.982 21.046 19.674 0.7836 0.0432 -0.6197 Bcc 1.6458 -119.087 -42.493 -39.723 0.5640 -0.4677 0.6806 Baa -0.0985 -52.546 -18.750 -17.527 -0.6327 -0.3011 0.7135 18 H(1) Bbb -0.0792 -42.254 -15.077 -14.094 0.2023 0.8250 0.5276 Bcc 0.1777 94.800 33.827 31.622 0.7475 -0.4782 0.4611 Baa -0.5207 37.679 13.445 12.568 0.3597 0.7352 0.5745 19 O(17) Bbb -0.4653 33.668 12.014 11.230 -0.1633 -0.5566 0.8146 Bcc 0.9860 -71.347 -25.458 -23.799 0.9187 -0.3868 -0.0802 Baa -0.8373 60.587 21.619 20.210 0.4187 0.8891 0.1848 20 O(17) Bbb -0.8294 60.012 21.414 20.018 -0.1180 -0.1485 0.9818 Bcc 1.6667 -120.600 -43.033 -40.228 0.9004 -0.4329 0.0428 --------------------------------------------------------------------------------- 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 ----2415.3646 -10.1137 -4.2918 -0.0010 0.0003 0.0010 Low frequencies --- 7.0392 73.8878 119.8195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.2006317 10.3730123 5.6449240 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 -- -2415.3645 73.8551 119.8119 Red. masses -- 1.1303 5.2419 1.9893 Frc consts -- 3.8852 0.0168 0.0168 IR Inten -- 5349.8099 0.4977 0.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.10 0.22 0.01 0.03 -0.09 2 1 0.00 0.00 0.00 -0.11 -0.27 0.19 -0.05 0.09 -0.06 3 1 0.00 -0.01 0.00 -0.01 -0.05 0.38 0.04 -0.01 -0.09 4 1 0.00 0.01 0.00 -0.03 -0.08 0.24 0.03 0.05 -0.18 5 6 0.02 0.01 0.00 0.03 0.04 0.03 0.03 -0.03 -0.01 6 1 -0.03 0.00 0.01 0.17 0.19 0.04 0.06 -0.09 -0.04 7 6 0.00 -0.01 0.01 -0.02 0.01 0.05 0.02 -0.03 0.06 8 1 0.01 0.01 -0.01 -0.08 -0.06 0.10 0.08 -0.03 0.06 9 6 0.00 0.00 0.00 0.01 -0.03 -0.06 0.00 -0.01 0.16 10 1 0.00 0.00 0.00 0.12 -0.06 -0.05 0.00 -0.25 0.28 11 1 0.01 0.01 0.00 -0.05 -0.01 -0.05 -0.07 0.18 0.35 12 6 0.00 0.00 0.00 -0.03 -0.06 -0.21 0.06 0.09 -0.15 13 1 0.00 0.00 0.00 -0.14 -0.01 -0.24 0.10 0.43 -0.32 14 1 0.00 0.00 0.00 0.00 -0.11 -0.27 0.03 0.08 0.04 15 1 -0.01 0.00 0.00 0.01 -0.10 -0.25 0.09 -0.18 -0.43 16 8 -0.01 -0.03 -0.02 -0.06 0.01 -0.21 0.01 0.01 -0.01 17 8 -0.02 0.05 0.01 0.15 -0.05 -0.18 -0.02 0.01 0.00 18 1 0.73 -0.50 0.45 0.07 0.01 0.05 -0.04 0.00 0.00 19 8 0.01 0.03 0.01 -0.04 0.11 0.13 -0.03 -0.05 0.04 20 8 -0.04 -0.02 -0.03 -0.01 0.06 0.23 -0.06 -0.02 0.02 4 5 6 A A A Frequencies -- 164.7911 212.0686 252.0444 Red. masses -- 2.9163 1.3567 1.2348 Frc consts -- 0.0467 0.0359 0.0462 IR Inten -- 1.0682 0.2951 0.2041 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.10 0.06 0.04 -0.06 0.04 0.05 0.02 -0.02 2 1 0.16 -0.17 0.03 0.14 -0.14 0.00 0.61 0.11 -0.09 3 1 0.10 -0.08 0.06 0.00 -0.01 0.02 -0.30 0.24 -0.41 4 1 0.12 -0.09 0.14 0.03 -0.08 0.17 -0.13 -0.26 0.41 5 6 0.04 -0.05 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.01 6 1 0.09 0.01 0.00 -0.03 0.05 -0.02 -0.05 -0.02 0.02 7 6 0.01 -0.10 -0.02 0.00 0.00 -0.08 -0.01 0.00 0.01 8 1 0.00 -0.12 -0.01 0.00 -0.02 -0.07 -0.01 -0.01 0.01 9 6 -0.04 0.01 -0.08 -0.01 0.01 -0.03 -0.02 0.00 0.01 10 1 -0.09 0.13 -0.14 -0.07 -0.02 -0.01 -0.01 0.00 0.01 11 1 -0.14 -0.05 -0.16 0.04 0.03 0.00 -0.03 0.00 0.01 12 6 0.13 0.21 0.04 -0.01 0.00 0.05 -0.02 0.01 -0.01 13 1 0.15 -0.02 0.15 0.36 0.36 -0.11 -0.03 0.01 -0.01 14 1 0.04 0.45 -0.16 -0.05 -0.09 0.60 -0.02 0.01 -0.03 15 1 0.36 0.37 0.24 -0.32 -0.26 -0.26 0.00 0.01 0.00 16 8 -0.03 0.05 -0.05 -0.01 0.01 -0.02 0.02 -0.04 0.03 17 8 -0.08 0.03 0.00 -0.03 -0.02 0.04 0.05 0.01 -0.06 18 1 -0.11 0.03 0.03 -0.02 0.00 0.05 0.01 -0.02 -0.03 19 8 0.01 -0.07 0.00 0.02 0.04 -0.04 -0.05 0.01 0.01 20 8 -0.15 -0.02 0.06 0.00 0.02 0.04 -0.01 -0.01 0.01 7 8 9 A A A Frequencies -- 281.6622 302.8412 303.9396 Red. masses -- 2.5952 3.0224 4.6216 Frc consts -- 0.1213 0.1633 0.2515 IR Inten -- 0.3200 0.1823 1.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.02 0.20 -0.10 0.00 -0.21 -0.06 0.03 2 1 -0.26 0.15 0.05 0.05 -0.26 -0.01 -0.22 -0.12 0.02 3 1 0.25 -0.14 0.08 0.43 -0.31 0.13 -0.32 0.12 0.14 4 1 0.16 0.28 -0.30 0.37 0.20 0.00 -0.32 -0.25 0.03 5 6 -0.02 0.00 0.08 -0.02 -0.01 -0.08 0.02 -0.02 -0.03 6 1 -0.09 -0.05 0.08 -0.14 0.01 -0.05 -0.10 -0.05 -0.02 7 6 -0.05 -0.03 0.01 -0.02 0.03 -0.07 0.09 0.03 -0.03 8 1 -0.13 -0.05 0.02 0.05 -0.02 -0.03 0.06 -0.02 0.01 9 6 -0.06 -0.01 -0.13 -0.04 0.02 0.09 0.18 -0.07 -0.05 10 1 -0.04 0.16 -0.22 -0.09 -0.13 0.17 0.20 -0.02 -0.07 11 1 -0.12 -0.13 -0.26 0.00 0.14 0.21 0.20 -0.09 -0.07 12 6 0.00 0.05 0.01 -0.05 0.04 0.00 0.24 -0.04 -0.02 13 1 0.28 0.19 -0.05 -0.23 -0.08 0.05 0.32 -0.03 -0.02 14 1 -0.07 0.07 0.34 -0.03 0.07 -0.24 0.20 0.03 0.03 15 1 -0.16 -0.06 -0.12 0.09 0.12 0.10 0.27 -0.05 -0.02 16 8 0.07 -0.08 0.13 0.06 -0.09 0.05 0.12 -0.12 0.11 17 8 0.12 0.06 -0.13 0.00 -0.06 0.01 -0.12 0.02 -0.02 18 1 0.02 -0.05 -0.06 0.00 -0.08 -0.01 -0.11 -0.01 -0.07 19 8 -0.07 -0.03 0.03 -0.19 0.14 -0.02 -0.15 0.13 -0.01 20 8 -0.04 -0.04 0.03 0.05 0.04 -0.02 -0.10 0.12 -0.02 10 11 12 A A A Frequencies -- 346.2690 379.1102 417.4994 Red. masses -- 4.8090 4.2215 3.5471 Frc consts -- 0.3397 0.3575 0.3643 IR Inten -- 0.7621 2.0765 1.9428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 -0.09 0.12 0.05 0.08 0.10 0.00 2 1 -0.15 -0.05 0.00 -0.11 0.06 0.04 0.19 0.22 0.01 3 1 -0.03 -0.01 0.08 -0.16 0.24 0.13 0.21 -0.16 -0.23 4 1 -0.06 -0.03 -0.07 -0.16 0.00 0.05 0.22 0.35 0.05 5 6 -0.03 -0.01 -0.02 0.01 0.15 -0.04 -0.18 0.02 0.10 6 1 -0.19 0.00 0.00 0.00 0.23 -0.02 -0.23 0.03 0.11 7 6 0.02 0.02 -0.19 -0.10 -0.04 -0.14 -0.05 0.05 -0.03 8 1 0.07 0.12 -0.26 -0.23 0.01 -0.18 -0.13 0.10 -0.06 9 6 -0.03 0.03 0.11 -0.06 -0.17 0.01 0.07 -0.11 0.02 10 1 -0.19 -0.27 0.27 -0.20 -0.34 0.11 0.07 -0.21 0.08 11 1 0.10 0.25 0.36 -0.01 -0.01 0.18 0.17 -0.02 0.12 12 6 -0.08 -0.02 0.02 0.11 0.01 0.02 0.18 -0.04 0.02 13 1 -0.29 -0.13 0.07 0.21 -0.03 0.04 0.28 -0.05 0.02 14 1 -0.03 -0.05 -0.22 -0.02 0.27 -0.04 0.10 0.13 0.01 15 1 0.01 0.07 0.12 0.33 0.04 0.07 0.32 -0.04 0.03 16 8 0.09 -0.07 0.11 0.04 0.10 -0.04 -0.23 -0.06 0.01 17 8 0.07 0.06 -0.10 0.16 -0.01 0.13 -0.03 -0.07 -0.08 18 1 -0.02 0.00 0.06 -0.01 -0.12 0.18 0.06 0.00 -0.02 19 8 0.22 -0.02 -0.18 -0.14 0.00 -0.11 0.08 0.04 -0.04 20 8 -0.19 0.04 0.21 0.07 -0.16 0.06 0.03 0.05 0.02 13 14 15 A A A Frequencies -- 501.8263 577.7390 675.9951 Red. masses -- 4.7048 4.0895 10.5128 Frc consts -- 0.6981 0.8042 2.8305 IR Inten -- 8.8481 0.8892 2.7775 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.19 0.07 0.03 0.15 0.07 0.00 -0.04 -0.02 2 1 0.09 0.32 0.10 -0.03 0.41 0.15 0.05 -0.12 -0.05 3 1 0.09 0.10 -0.05 -0.05 0.21 -0.01 0.04 -0.10 -0.03 4 1 0.10 0.25 0.00 -0.04 0.02 -0.14 0.04 0.05 0.07 5 6 0.07 0.10 0.06 0.17 0.02 0.09 -0.04 0.01 -0.02 6 1 0.12 0.21 0.08 0.28 0.16 0.11 0.04 -0.05 -0.05 7 6 0.08 0.13 0.01 -0.03 -0.09 -0.02 -0.06 0.02 0.13 8 1 0.10 0.25 -0.09 -0.21 -0.13 0.00 -0.06 0.05 0.10 9 6 0.13 0.17 -0.01 -0.16 -0.15 -0.02 -0.09 -0.11 0.02 10 1 0.22 0.31 -0.09 -0.30 -0.29 0.06 0.03 0.07 -0.08 11 1 0.11 0.05 -0.15 -0.17 -0.02 0.11 -0.13 -0.24 -0.12 12 6 -0.01 0.01 -0.01 -0.07 0.02 0.01 0.00 -0.02 0.00 13 1 -0.14 0.01 -0.02 0.05 0.01 0.02 0.10 0.06 -0.03 14 1 0.11 -0.22 -0.01 -0.18 0.22 0.03 -0.12 0.20 0.01 15 1 -0.20 0.02 -0.03 0.07 0.03 0.04 0.19 -0.07 -0.04 16 8 0.05 -0.11 -0.10 0.13 -0.10 -0.06 0.02 -0.02 -0.05 17 8 -0.06 -0.22 0.06 -0.18 -0.10 -0.04 0.40 -0.21 0.25 18 1 -0.12 -0.17 0.05 0.04 0.01 -0.12 0.14 0.20 -0.11 19 8 -0.10 -0.07 -0.10 0.09 0.06 0.03 0.08 0.01 0.00 20 8 -0.17 -0.12 0.06 0.04 0.14 -0.03 -0.37 0.33 -0.27 16 17 18 A A A Frequencies -- 681.4731 775.1451 841.2402 Red. masses -- 3.4993 1.4266 2.5931 Frc consts -- 0.9575 0.5050 1.0812 IR Inten -- 5.6197 1.4579 0.5350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.00 -0.02 0.00 0.03 0.17 0.05 2 1 -0.11 0.46 0.16 -0.01 0.02 0.01 -0.08 -0.17 -0.02 3 1 -0.12 -0.01 -0.21 -0.01 -0.01 -0.02 -0.01 0.40 0.42 4 1 -0.09 -0.25 -0.41 0.00 -0.03 -0.04 -0.05 0.05 0.21 5 6 0.13 -0.18 0.22 0.02 -0.01 0.02 0.02 0.05 -0.13 6 1 0.17 -0.05 0.25 0.03 0.00 0.02 -0.18 -0.11 -0.14 7 6 0.10 -0.12 -0.09 0.00 0.00 0.04 0.11 -0.18 -0.07 8 1 0.11 -0.09 -0.12 0.11 0.11 -0.04 0.23 -0.33 0.05 9 6 0.04 0.05 -0.02 -0.04 -0.05 0.11 0.02 0.01 0.03 10 1 -0.10 -0.09 0.06 0.02 0.47 -0.18 -0.16 0.13 -0.03 11 1 0.02 0.15 0.08 -0.03 -0.48 -0.33 -0.04 -0.08 -0.07 12 6 -0.02 0.02 0.00 -0.02 -0.01 0.03 0.00 0.02 0.02 13 1 -0.10 -0.04 0.03 -0.18 0.29 -0.12 -0.24 0.11 -0.03 14 1 0.06 -0.13 -0.01 -0.05 0.11 -0.14 0.12 -0.17 -0.09 15 1 -0.16 0.06 0.03 0.30 -0.24 -0.18 -0.06 -0.06 -0.08 16 8 -0.15 0.05 0.00 0.00 0.01 0.00 -0.13 -0.04 0.08 17 8 0.09 0.01 0.03 -0.02 0.01 -0.01 0.03 -0.03 -0.02 18 1 -0.05 0.01 0.09 -0.01 -0.03 0.02 -0.09 0.01 0.11 19 8 -0.10 0.09 -0.11 0.00 0.04 -0.10 0.00 0.00 0.04 20 8 0.00 0.04 -0.01 0.03 0.00 0.04 0.00 0.03 -0.03 19 20 21 A A A Frequencies -- 878.8389 905.5122 948.6910 Red. masses -- 1.0829 2.0368 2.1579 Frc consts -- 0.4928 0.9840 1.1443 IR Inten -- 82.0756 4.8579 35.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.06 0.00 -0.06 0.08 -0.07 -0.05 2 1 -0.01 0.03 0.02 -0.10 -0.29 -0.11 -0.16 -0.02 0.00 3 1 0.00 0.00 0.00 -0.03 0.29 0.31 -0.10 0.21 0.10 4 1 0.00 0.02 0.00 -0.09 -0.24 0.00 -0.11 -0.41 -0.29 5 6 -0.03 -0.01 0.00 0.12 0.05 -0.02 0.10 0.06 0.01 6 1 -0.04 0.01 0.01 0.15 -0.21 -0.08 0.02 0.14 0.05 7 6 0.01 -0.03 -0.03 -0.01 0.05 0.14 -0.04 0.14 -0.12 8 1 0.09 -0.03 -0.03 0.02 0.20 0.02 -0.21 0.06 -0.06 9 6 0.00 0.01 0.00 -0.01 -0.04 -0.02 0.02 0.01 -0.02 10 1 -0.05 0.03 -0.01 0.27 -0.14 0.04 -0.17 0.04 -0.03 11 1 0.01 -0.01 -0.02 -0.20 0.05 0.05 0.44 -0.02 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.04 -0.03 -0.02 0.05 13 1 -0.04 0.02 -0.01 0.28 -0.20 0.07 -0.10 0.23 -0.08 14 1 0.03 -0.04 -0.02 -0.15 0.15 0.17 -0.10 0.18 -0.13 15 1 0.00 -0.02 -0.02 -0.11 0.18 0.13 0.29 -0.18 -0.10 16 8 0.00 0.02 0.00 -0.09 -0.02 0.07 -0.07 -0.02 0.05 17 8 -0.01 -0.01 0.02 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 18 1 0.60 0.14 -0.77 0.12 0.01 -0.20 0.05 0.02 -0.03 19 8 -0.02 0.00 0.01 0.00 0.03 -0.11 0.00 -0.04 0.12 20 8 -0.01 -0.02 0.03 0.00 -0.02 0.04 -0.02 -0.02 -0.02 22 23 24 A A A Frequencies -- 971.7561 1053.9313 1055.9727 Red. masses -- 1.9778 1.4300 2.2694 Frc consts -- 1.1004 0.9359 1.4909 IR Inten -- 8.4285 2.1913 10.1899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 0.06 -0.03 0.05 -0.04 -0.12 -0.02 2 1 0.07 0.04 0.01 -0.11 0.32 0.17 0.07 0.12 0.01 3 1 0.04 -0.11 -0.06 -0.12 0.12 -0.08 -0.02 -0.29 -0.34 4 1 0.04 0.18 0.12 -0.04 -0.22 -0.32 0.04 0.01 -0.20 5 6 -0.03 -0.03 -0.01 -0.05 0.02 -0.07 0.04 0.21 -0.04 6 1 -0.11 -0.05 0.00 -0.22 0.32 0.04 -0.01 0.56 0.07 7 6 0.17 0.04 -0.04 0.03 0.02 -0.02 0.04 -0.07 0.03 8 1 0.31 0.00 -0.02 0.41 -0.02 0.01 -0.10 -0.07 0.03 9 6 0.07 -0.10 -0.02 -0.08 0.04 0.06 0.08 -0.11 0.01 10 1 0.26 -0.14 0.00 0.14 0.13 0.00 0.09 -0.06 -0.02 11 1 0.25 -0.11 -0.01 -0.29 -0.03 -0.05 -0.11 -0.13 -0.03 12 6 -0.18 0.03 -0.02 0.03 -0.07 -0.06 -0.03 0.12 0.00 13 1 0.19 0.06 -0.01 0.31 -0.23 0.03 -0.24 0.03 0.04 14 1 -0.45 0.53 0.08 -0.06 0.06 0.12 0.11 -0.18 0.02 15 1 0.13 0.10 0.08 0.02 0.07 0.09 -0.34 0.15 0.00 16 8 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.04 -0.03 0.05 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.02 0.01 0.03 -0.01 0.00 0.05 -0.01 0.04 -0.06 19 8 -0.02 -0.01 0.03 0.01 -0.01 0.03 0.02 0.01 0.00 20 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1102.0400 1113.9887 1147.1221 Red. masses -- 2.3721 2.9755 3.1277 Frc consts -- 1.6973 2.1756 2.4249 IR Inten -- 22.3797 40.0365 35.5121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.05 -0.04 -0.01 0.05 0.07 0.03 0.00 2 1 0.19 -0.23 -0.16 0.11 0.19 0.08 -0.13 0.00 0.03 3 1 0.12 -0.30 -0.11 0.01 -0.17 -0.18 -0.04 0.24 0.17 4 1 0.09 0.30 0.24 0.07 0.18 -0.02 -0.06 -0.19 -0.05 5 6 0.11 0.07 0.06 0.07 0.03 -0.09 -0.05 -0.07 0.04 6 1 0.16 -0.02 0.03 0.16 0.10 -0.08 -0.32 -0.23 0.04 7 6 0.18 0.09 -0.06 -0.05 -0.09 0.09 0.05 0.13 -0.02 8 1 0.17 0.20 -0.14 0.03 -0.23 0.20 0.04 0.16 -0.04 9 6 -0.17 0.01 0.00 -0.02 0.13 -0.05 -0.02 -0.16 0.01 10 1 -0.41 0.05 -0.02 -0.08 -0.05 0.05 -0.12 -0.06 -0.05 11 1 -0.40 0.02 -0.03 0.26 0.22 0.09 -0.26 -0.17 -0.05 12 6 0.07 -0.07 -0.02 -0.01 -0.10 0.03 0.04 0.09 0.00 13 1 0.10 -0.11 0.00 0.14 0.10 -0.06 -0.25 -0.02 0.05 14 1 0.06 -0.07 0.00 -0.15 0.22 -0.09 0.21 -0.25 0.01 15 1 0.06 -0.07 -0.01 0.37 -0.19 -0.02 -0.33 0.09 -0.04 16 8 -0.06 -0.02 0.02 -0.05 -0.10 0.00 0.00 -0.09 -0.10 17 8 0.00 0.01 0.00 0.02 0.07 0.04 0.01 0.09 0.06 18 1 -0.01 0.03 -0.01 -0.23 0.18 -0.21 -0.23 0.17 -0.11 19 8 -0.02 -0.01 0.05 0.08 0.17 -0.01 0.07 0.15 0.06 20 8 0.00 -0.01 0.00 -0.06 -0.15 -0.04 -0.06 -0.15 -0.04 28 29 30 A A A Frequencies -- 1157.9559 1196.3301 1205.5870 Red. masses -- 11.4279 2.3973 2.2146 Frc consts -- 9.0282 2.0215 1.8965 IR Inten -- 12.9663 2.9024 8.1368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.03 0.02 -0.09 -0.05 0.01 0.12 2 1 -0.03 -0.05 -0.01 0.02 -0.34 -0.19 0.16 0.35 0.17 3 1 -0.01 -0.06 -0.05 0.09 -0.04 0.11 -0.01 -0.16 -0.16 4 1 -0.02 -0.04 0.01 -0.04 0.03 0.18 0.09 0.24 -0.03 5 6 -0.08 -0.04 0.04 0.03 0.02 0.12 0.11 -0.10 -0.15 6 1 -0.10 0.00 0.06 0.02 0.14 0.15 0.39 -0.38 -0.27 7 6 0.09 0.01 0.05 -0.09 -0.11 -0.14 -0.10 0.09 -0.08 8 1 0.11 -0.09 0.13 -0.17 -0.08 -0.16 -0.09 0.11 -0.10 9 6 -0.03 -0.04 -0.05 0.04 0.06 0.16 0.00 -0.05 0.07 10 1 -0.21 -0.12 0.00 0.31 0.33 0.01 0.10 0.14 -0.04 11 1 -0.13 0.05 0.03 0.09 -0.22 -0.12 0.10 -0.18 -0.06 12 6 0.01 0.00 0.03 -0.02 -0.01 -0.10 0.02 0.05 -0.05 13 1 -0.11 0.07 -0.01 0.30 -0.25 0.04 0.01 -0.14 0.05 14 1 0.04 -0.04 -0.06 -0.10 0.06 0.20 0.08 -0.11 0.10 15 1 0.03 -0.08 -0.05 -0.08 0.22 0.14 -0.21 0.15 0.04 16 8 0.12 0.46 0.22 0.02 -0.01 -0.02 -0.05 0.02 0.07 17 8 -0.05 -0.40 -0.23 0.00 0.00 0.01 0.01 -0.01 -0.02 18 1 0.02 -0.25 0.25 -0.06 0.06 -0.04 0.05 0.00 0.00 19 8 0.11 0.28 0.05 0.04 0.07 0.06 0.01 0.00 0.04 20 8 -0.14 -0.23 -0.11 -0.02 -0.04 -0.03 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1312.0462 1317.1322 1342.9508 Red. masses -- 1.2228 1.1959 1.3446 Frc consts -- 1.2403 1.2223 1.4287 IR Inten -- 1.8505 1.6148 3.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.02 0.01 -0.02 0.03 -0.01 -0.01 2 1 0.00 -0.09 -0.07 -0.08 -0.04 -0.01 -0.11 0.08 0.04 3 1 0.05 0.02 0.09 -0.01 0.05 0.02 -0.08 0.15 0.04 4 1 -0.03 0.00 0.10 -0.01 -0.04 0.06 0.04 0.02 0.06 5 6 -0.03 -0.05 0.01 -0.06 -0.01 0.01 -0.10 -0.03 -0.03 6 1 0.51 0.38 0.04 0.35 0.20 0.00 0.58 0.18 -0.10 7 6 -0.06 0.02 -0.04 0.03 0.03 0.04 0.06 -0.01 -0.02 8 1 0.52 0.02 -0.03 0.16 -0.19 0.22 -0.43 0.12 -0.13 9 6 -0.04 -0.02 -0.04 -0.03 -0.02 0.02 0.09 0.01 0.02 10 1 0.42 -0.15 0.01 -0.51 0.09 -0.03 -0.20 0.06 0.00 11 1 -0.04 0.04 0.02 0.55 -0.14 -0.02 -0.47 0.05 -0.02 12 6 0.02 0.02 0.05 0.01 0.02 -0.07 -0.03 -0.04 0.00 13 1 -0.12 0.09 0.01 0.07 -0.18 0.03 0.03 0.08 -0.05 14 1 0.09 -0.07 -0.10 0.02 -0.05 0.12 -0.12 0.13 0.01 15 1 0.00 -0.10 -0.08 -0.13 0.14 0.04 0.06 0.02 0.07 16 8 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.02 0.02 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.01 -0.01 0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 19 8 0.00 0.01 0.02 0.00 0.00 -0.03 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1377.5207 1391.1588 1418.4414 Red. masses -- 1.3158 1.3541 1.3652 Frc consts -- 1.4711 1.5440 1.6183 IR Inten -- 12.2525 0.5656 3.2013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.03 -0.01 -0.05 0.01 -0.05 -0.03 2 1 -0.07 0.02 0.04 0.09 0.23 0.00 -0.03 0.22 0.05 3 1 -0.06 0.03 -0.08 0.03 0.12 0.32 -0.10 0.18 0.17 4 1 0.00 -0.05 -0.06 0.08 0.20 0.24 0.10 0.15 0.11 5 6 -0.05 0.05 -0.01 0.07 -0.12 -0.06 -0.03 0.01 0.00 6 1 0.13 -0.18 -0.11 -0.34 0.58 0.21 0.08 0.00 -0.02 7 6 0.03 -0.11 0.04 -0.01 0.00 0.06 0.10 0.02 -0.02 8 1 0.07 0.66 -0.54 -0.12 0.32 -0.19 -0.46 -0.23 0.15 9 6 -0.05 0.02 -0.02 0.01 0.00 -0.01 -0.11 0.01 0.01 10 1 0.03 -0.08 0.03 -0.14 -0.01 0.00 0.49 -0.01 0.01 11 1 0.35 -0.05 -0.02 0.10 -0.02 0.00 0.19 -0.03 0.02 12 6 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.05 0.01 13 1 0.05 -0.08 0.04 -0.01 -0.02 0.00 0.11 -0.18 0.12 14 1 0.06 -0.09 0.00 0.00 0.00 0.02 0.14 -0.24 0.00 15 1 0.03 -0.03 -0.05 -0.02 0.02 0.01 0.20 -0.15 -0.16 16 8 0.01 0.00 0.00 -0.01 0.01 0.01 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 -0.04 0.02 0.02 -0.01 0.02 -0.01 0.03 -0.02 -0.02 19 8 0.00 0.02 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1428.0979 1432.1258 1482.0116 Red. masses -- 1.3342 1.4188 1.0709 Frc consts -- 1.6032 1.7144 1.3858 IR Inten -- 3.5866 18.3338 5.8925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.13 0.07 0.01 0.00 0.02 2 1 0.01 0.00 0.00 -0.01 -0.45 -0.09 -0.12 -0.21 -0.02 3 1 0.00 0.00 0.00 0.19 -0.31 -0.33 -0.21 0.16 -0.20 4 1 0.01 0.02 0.01 -0.23 -0.33 -0.21 0.13 0.20 -0.06 5 6 0.01 0.00 0.01 0.01 -0.09 -0.05 0.01 -0.01 0.00 6 1 -0.03 -0.03 0.01 -0.04 0.31 0.06 -0.03 0.05 0.03 7 6 -0.05 0.01 0.00 0.06 0.01 0.02 -0.01 -0.01 0.00 8 1 0.21 0.02 0.00 -0.36 0.06 -0.02 0.03 0.04 -0.04 9 6 0.08 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.07 -0.01 10 1 -0.28 0.00 -0.01 0.10 -0.03 0.02 0.05 0.51 -0.31 11 1 -0.19 0.01 -0.02 0.04 -0.03 -0.02 0.03 0.40 0.45 12 6 -0.12 0.07 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 13 1 0.47 -0.20 0.14 0.06 -0.09 0.05 -0.06 -0.11 0.05 14 1 0.19 -0.46 -0.08 0.05 -0.10 0.02 -0.04 0.05 0.05 15 1 0.48 -0.15 -0.14 0.11 -0.06 -0.06 0.00 -0.08 -0.09 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 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 40 41 42 A A A Frequencies -- 1499.7446 1506.1589 1509.0141 Red. masses -- 1.0569 1.0475 1.0474 Frc consts -- 1.4006 1.4000 1.4052 IR Inten -- 7.7937 4.4196 8.5006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 -0.01 0.01 0.03 0.01 -0.03 2 1 0.38 0.29 -0.01 0.01 -0.09 -0.02 -0.55 0.23 0.14 3 1 0.36 -0.25 0.40 -0.10 0.09 -0.05 0.14 -0.24 -0.22 4 1 -0.21 -0.33 -0.08 0.07 0.11 -0.08 -0.13 -0.20 0.60 5 6 -0.03 0.03 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 6 1 0.07 -0.07 -0.05 0.00 0.01 0.01 -0.05 -0.04 -0.02 7 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.02 -0.03 0.05 -0.01 0.00 0.02 0.00 0.00 9 6 0.01 -0.03 -0.01 0.02 0.03 -0.01 0.01 0.00 0.00 10 1 -0.01 0.25 -0.14 -0.02 -0.17 0.09 0.01 0.03 -0.02 11 1 -0.01 0.19 0.21 -0.08 -0.07 -0.13 -0.04 0.04 0.03 12 6 0.00 0.01 -0.01 0.02 0.02 -0.04 0.01 0.01 0.00 13 1 -0.13 -0.12 0.05 -0.51 -0.26 0.10 -0.08 -0.14 0.07 14 1 -0.05 0.04 0.16 -0.11 0.04 0.61 -0.05 0.09 0.05 15 1 0.09 -0.06 -0.07 0.36 -0.10 -0.09 -0.01 -0.11 -0.12 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 -- 1513.0419 1729.4320 3051.6412 Red. masses -- 1.0520 1.0353 1.0795 Frc consts -- 1.4189 1.8244 5.9230 IR Inten -- 7.9855 72.6866 14.2538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.12 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.02 -0.08 3 1 -0.03 0.05 0.04 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.03 0.04 -0.12 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.07 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.14 -0.22 0.82 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.09 -0.12 9 6 0.03 0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 10 1 -0.10 -0.07 0.07 0.00 0.00 0.00 0.00 0.12 0.24 11 1 -0.04 -0.08 -0.10 0.00 0.00 0.00 0.04 0.28 -0.28 12 6 0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.43 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.12 0.35 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.00 15 1 -0.34 -0.38 -0.45 0.00 0.00 0.00 0.00 -0.01 0.01 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 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 0.33 0.85 0.41 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.0580 3055.5103 3068.2665 Red. masses -- 1.0560 1.0475 1.0359 Frc consts -- 5.8069 5.7618 5.7459 IR Inten -- 33.5436 13.4487 10.1445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 2 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.11 -0.17 0.60 3 1 -0.06 -0.04 0.02 0.03 0.03 -0.01 0.39 0.32 -0.17 4 1 0.05 -0.02 0.00 -0.03 0.02 0.00 -0.48 0.27 -0.03 5 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 6 1 -0.06 0.10 -0.36 0.05 -0.07 0.26 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 9 6 -0.01 -0.05 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 10 1 0.01 0.16 0.33 0.00 -0.13 -0.27 0.00 0.01 0.03 11 1 0.06 0.42 -0.43 -0.04 -0.28 0.29 0.01 0.07 -0.07 12 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.17 0.36 -0.01 0.24 0.51 0.00 0.00 0.01 14 1 -0.30 -0.17 -0.05 -0.34 -0.19 -0.06 -0.01 -0.01 0.00 15 1 0.03 0.19 -0.19 0.04 0.31 -0.31 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 0.00 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 -- 3091.6367 3105.0198 3130.0829 Red. masses -- 1.0929 1.0937 1.1015 Frc consts -- 6.1546 6.2125 6.3586 IR Inten -- 0.7443 12.8881 29.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.02 3 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 4 1 0.02 -0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 -0.03 0.10 0.02 -0.03 0.09 0.00 0.00 0.01 7 6 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 0.00 -0.01 8 1 -0.02 0.41 0.55 -0.01 0.42 0.56 0.00 0.06 0.08 9 6 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.03 10 1 -0.01 -0.27 -0.50 0.02 0.26 0.48 0.00 0.14 0.25 11 1 0.04 0.28 -0.26 -0.04 -0.23 0.22 -0.01 -0.11 0.10 12 6 0.00 0.00 -0.02 0.01 0.00 0.03 -0.04 -0.03 -0.07 13 1 0.00 0.05 0.10 0.00 -0.09 -0.19 -0.02 0.29 0.61 14 1 0.05 0.03 0.00 -0.12 -0.07 -0.01 0.50 0.27 0.07 15 1 -0.02 -0.10 0.10 0.02 0.14 -0.13 -0.04 -0.23 0.20 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 -- 3139.6530 3148.8154 3152.7312 Red. masses -- 1.1028 1.1033 1.1022 Frc consts -- 6.4051 6.4455 6.4547 IR Inten -- 17.7830 11.6339 11.4569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.05 -0.06 -0.07 -0.03 0.05 2 1 0.00 -0.01 0.02 0.11 -0.17 0.65 -0.08 0.09 -0.33 3 1 -0.01 -0.01 0.01 -0.06 -0.03 0.01 0.61 0.51 -0.25 4 1 0.00 0.00 0.00 0.62 -0.35 0.03 0.35 -0.21 0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 -0.02 0.08 -0.01 0.01 -0.04 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 0.01 0.02 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.03 -0.06 0.00 0.02 0.03 0.00 0.00 0.00 11 1 0.01 0.09 -0.09 0.00 -0.01 0.01 0.00 0.02 -0.02 12 6 -0.05 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.06 -0.10 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.53 0.28 0.10 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.06 0.55 -0.53 0.00 -0.01 0.01 0.00 0.01 -0.01 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 ------------------- - 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 -- 823.643391330.755551899.58762 X 0.99964 -0.02441 -0.01103 Y 0.02466 0.99943 0.02311 Z 0.01046 -0.02338 0.99967 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10516 0.06509 0.04560 Rotational constants (GHZ): 2.19117 1.35618 0.95007 1 imaginary frequencies ignored. Zero-point vibrational energy 424090.1 (Joules/Mol) 101.35997 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.26 172.38 237.10 305.12 362.64 (Kelvin) 405.25 435.72 437.30 498.20 545.45 600.69 722.02 831.24 972.60 980.49 1115.26 1210.36 1264.45 1302.83 1364.95 1398.14 1516.37 1519.31 1585.59 1602.78 1650.45 1666.04 1721.25 1734.57 1887.74 1895.06 1932.20 1981.94 2001.56 2040.82 2054.71 2060.51 2132.28 2157.80 2167.02 2171.13 2176.93 2488.26 4390.63 4395.54 4396.19 4414.55 4448.17 4467.43 4503.49 4517.25 4530.44 4536.07 Zero-point correction= 0.161527 (Hartree/Particle) Thermal correction to Energy= 0.171014 Thermal correction to Enthalpy= 0.171958 Thermal correction to Gibbs Free Energy= 0.126657 Sum of electronic and zero-point Energies= -497.670135 Sum of electronic and thermal Energies= -497.660649 Sum of electronic and thermal Enthalpies= -497.659704 Sum of electronic and thermal Free Energies= -497.705006 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.313 35.516 95.345 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.122 Vibrational 105.536 29.554 24.232 Vibration 1 0.599 1.966 4.048 Vibration 2 0.609 1.933 3.103 Vibration 3 0.623 1.886 2.494 Vibration 4 0.643 1.822 2.026 Vibration 5 0.664 1.759 1.716 Vibration 6 0.681 1.708 1.524 Vibration 7 0.694 1.668 1.401 Vibration 8 0.695 1.666 1.395 Vibration 9 0.724 1.583 1.183 Vibration 10 0.749 1.515 1.043 Vibration 11 0.781 1.432 0.901 Vibration 12 0.857 1.246 0.654 Vibration 13 0.934 1.079 0.490 Q Log10(Q) Ln(Q) Total Bot 0.552237D-58 -58.257874 -134.143713 Total V=0 0.109499D+17 16.039409 36.932104 Vib (Bot) 0.866419D-72 -72.062272 -165.929513 Vib (Bot) 1 0.279104D+01 0.445766 1.026413 Vib (Bot) 2 0.170573D+01 0.231909 0.533991 Vib (Bot) 3 0.122497D+01 0.088124 0.202914 Vib (Bot) 4 0.935787D+00 -0.028823 -0.066368 Vib (Bot) 5 0.773602D+00 -0.111482 -0.256698 Vib (Bot) 6 0.681997D+00 -0.166217 -0.382730 Vib (Bot) 7 0.626968D+00 -0.202755 -0.466861 Vib (Bot) 8 0.624312D+00 -0.204599 -0.471106 Vib (Bot) 9 0.534107D+00 -0.272372 -0.627159 Vib (Bot) 10 0.477217D+00 -0.321284 -0.739783 Vib (Bot) 11 0.421376D+00 -0.375330 -0.864229 Vib (Bot) 12 0.326979D+00 -0.485480 -1.117860 Vib (Bot) 13 0.264353D+00 -0.577816 -1.330470 Vib (V=0) 0.171795D+03 2.235011 5.146304 Vib (V=0) 1 0.333547D+01 0.523157 1.204613 Vib (V=0) 2 0.227750D+01 0.357458 0.823078 Vib (V=0) 3 0.182308D+01 0.260806 0.600528 Vib (V=0) 4 0.156099D+01 0.193400 0.445319 Vib (V=0) 5 0.142112D+01 0.152630 0.351444 Vib (V=0) 6 0.134565D+01 0.128931 0.296875 Vib (V=0) 7 0.130193D+01 0.114587 0.263846 Vib (V=0) 8 0.129985D+01 0.113894 0.262251 Vib (V=0) 9 0.123162D+01 0.090477 0.208332 Vib (V=0) 10 0.119118D+01 0.075979 0.174949 Vib (V=0) 11 0.115388D+01 0.062160 0.143130 Vib (V=0) 12 0.109742D+01 0.040374 0.092965 Vib (V=0) 13 0.106558D+01 0.027587 0.063521 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.516529D+06 5.713095 13.154887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000012 -0.000002348 0.000002304 2 1 0.000001696 -0.000001098 0.000003407 3 1 0.000003294 0.000000636 0.000001352 4 1 0.000000634 0.000001779 0.000002426 5 6 -0.000005068 -0.000009868 -0.000004100 6 1 -0.000000287 0.000002815 -0.000000681 7 6 -0.000007648 -0.000005304 0.000000373 8 1 -0.000003712 -0.000001804 -0.000001053 9 6 -0.000001261 -0.000002673 -0.000000190 10 1 0.000000403 -0.000000209 0.000001623 11 1 0.000000459 0.000001132 -0.000000876 12 6 -0.000000732 -0.000001443 -0.000001204 13 1 -0.000000617 -0.000000940 -0.000002998 14 1 0.000001323 -0.000001365 -0.000000911 15 1 -0.000000468 -0.000002799 -0.000001076 16 8 0.000002955 -0.000052596 -0.000020544 17 8 0.000015239 0.000060447 0.000031960 18 1 0.000006088 0.000005555 -0.000008706 19 8 -0.000032214 -0.000040949 -0.000017429 20 8 0.000019927 0.000051032 0.000016323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060447 RMS 0.000015747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067659 RMS 0.000009894 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 --- -0.15233 0.00179 0.00220 0.00266 0.00374 Eigenvalues --- 0.00475 0.02467 0.03374 0.03551 0.03779 Eigenvalues --- 0.03865 0.03928 0.04467 0.04498 0.04552 Eigenvalues --- 0.04602 0.05376 0.05764 0.07104 0.07324 Eigenvalues --- 0.07623 0.09144 0.10416 0.11077 0.12358 Eigenvalues --- 0.12521 0.14028 0.14421 0.14675 0.16018 Eigenvalues --- 0.16886 0.17985 0.20736 0.22417 0.23400 Eigenvalues --- 0.25920 0.26648 0.27112 0.27714 0.30285 Eigenvalues --- 0.30636 0.31776 0.33010 0.33368 0.33912 Eigenvalues --- 0.34015 0.34214 0.34318 0.34430 0.34486 Eigenvalues --- 0.34845 0.34914 0.35150 0.45427 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 -0.65452 0.65442 0.23746 -0.22894 0.07705 R10 D46 D43 A32 A31 1 -0.06867 -0.06516 -0.05824 0.04820 0.04054 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007652 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 R2 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 R3 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R4 2.85915 0.00000 0.00000 0.00000 0.00000 2.85915 R5 2.06659 0.00000 0.00000 0.00000 0.00000 2.06660 R6 2.89939 -0.00001 0.00000 -0.00002 -0.00002 2.89937 R7 2.73495 -0.00002 0.00000 -0.00003 -0.00003 2.73492 R8 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R9 2.86382 0.00000 0.00000 -0.00001 -0.00001 2.86381 R10 2.74088 -0.00001 0.00000 0.00001 0.00001 2.74088 R11 2.06206 0.00000 0.00000 0.00001 0.00001 2.06207 R12 2.06500 0.00000 0.00000 0.00001 0.00001 2.06501 R13 2.87723 0.00000 0.00000 0.00000 0.00000 2.87724 R14 2.06108 0.00000 0.00000 0.00000 0.00000 2.06109 R15 2.05792 0.00000 0.00000 0.00000 0.00000 2.05793 R16 2.05809 0.00000 0.00000 0.00000 0.00000 2.05810 R17 2.56047 -0.00007 0.00000 -0.00016 -0.00016 2.56031 R18 2.26283 -0.00001 0.00000 0.00002 0.00002 2.26285 R19 2.21651 -0.00001 0.00000 -0.00002 -0.00002 2.21649 R20 2.56507 -0.00006 0.00000 -0.00015 -0.00015 2.56492 A1 1.90213 0.00000 0.00000 0.00000 0.00000 1.90213 A2 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A3 1.93487 0.00000 0.00000 0.00000 0.00000 1.93487 A4 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A5 1.92784 0.00000 0.00000 0.00000 0.00000 1.92784 A6 1.91301 0.00000 0.00000 0.00001 0.00001 1.91301 A7 1.93178 0.00000 0.00000 0.00002 0.00002 1.93180 A8 2.01825 0.00000 0.00000 -0.00001 -0.00001 2.01825 A9 1.81339 0.00000 0.00000 0.00002 0.00002 1.81341 A10 1.91589 0.00000 0.00000 0.00004 0.00004 1.91593 A11 1.88763 0.00000 0.00000 0.00002 0.00002 1.88764 A12 1.88997 0.00000 0.00000 -0.00009 -0.00009 1.88988 A13 1.91863 0.00000 0.00000 0.00001 0.00001 1.91864 A14 2.01640 0.00000 0.00000 0.00003 0.00003 2.01643 A15 1.85480 0.00000 0.00000 -0.00008 -0.00008 1.85472 A16 1.91738 0.00000 0.00000 0.00003 0.00003 1.91740 A17 1.85319 0.00000 0.00000 -0.00002 -0.00002 1.85317 A18 1.89537 0.00000 0.00000 0.00003 0.00003 1.89539 A19 1.90447 0.00000 0.00000 -0.00001 -0.00001 1.90446 A20 1.88204 0.00000 0.00000 0.00000 0.00000 1.88204 A21 1.96446 0.00000 0.00000 0.00001 0.00001 1.96448 A22 1.86104 0.00000 0.00000 -0.00001 -0.00001 1.86103 A23 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A24 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A25 1.93793 0.00000 0.00000 0.00000 0.00000 1.93793 A26 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A27 1.93474 0.00000 0.00000 0.00000 0.00000 1.93474 A28 1.88508 0.00000 0.00000 0.00000 0.00000 1.88508 A29 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A30 1.88678 0.00000 0.00000 0.00000 0.00000 1.88677 A31 1.95154 -0.00002 0.00000 -0.00005 -0.00005 1.95149 A32 1.80425 0.00000 0.00000 0.00000 0.00000 1.80425 A33 2.80469 0.00000 0.00000 -0.00011 -0.00011 2.80458 A34 1.92044 -0.00001 0.00000 -0.00002 -0.00002 1.92043 A35 1.77209 0.00000 0.00000 -0.00003 -0.00003 1.77206 D1 -3.12531 0.00000 0.00000 -0.00010 -0.00010 -3.12540 D2 -0.93301 0.00000 0.00000 -0.00003 -0.00003 -0.93304 D3 1.13539 0.00000 0.00000 -0.00013 -0.00013 1.13525 D4 -1.01501 0.00000 0.00000 -0.00011 -0.00011 -1.01512 D5 1.17729 0.00000 0.00000 -0.00004 -0.00004 1.17725 D6 -3.03750 0.00000 0.00000 -0.00014 -0.00014 -3.03765 D7 1.06592 0.00000 0.00000 -0.00010 -0.00010 1.06582 D8 -3.02497 0.00000 0.00000 -0.00003 -0.00003 -3.02500 D9 -0.95657 0.00000 0.00000 -0.00014 -0.00014 -0.95671 D10 -2.81992 0.00000 0.00000 -0.00004 -0.00004 -2.81996 D11 -0.63822 0.00000 0.00000 0.00003 0.00003 -0.63819 D12 1.46495 0.00000 0.00000 0.00002 0.00002 1.46497 D13 -0.61951 0.00000 0.00000 0.00001 0.00001 -0.61950 D14 1.56219 0.00000 0.00000 0.00008 0.00008 1.56227 D15 -2.61782 0.00000 0.00000 0.00007 0.00007 -2.61775 D16 1.43773 0.00000 0.00000 0.00000 0.00000 1.43773 D17 -2.66376 0.00000 0.00000 0.00007 0.00007 -2.66369 D18 -0.56058 0.00000 0.00000 0.00006 0.00006 -0.56052 D19 -3.12660 0.00000 0.00000 -0.00014 -0.00014 -3.12674 D20 1.10323 0.00000 0.00000 -0.00018 -0.00018 1.10305 D21 -0.97198 -0.00001 0.00000 -0.00018 -0.00018 -0.97216 D22 1.12773 0.00000 0.00000 -0.00006 -0.00006 1.12767 D23 -0.88721 0.00000 0.00000 -0.00005 -0.00005 -0.88726 D24 -3.01285 0.00000 0.00000 -0.00006 -0.00006 -3.01290 D25 -2.97310 0.00000 0.00000 0.00000 0.00000 -2.97310 D26 1.29514 0.00000 0.00000 0.00001 0.00001 1.29514 D27 -0.83050 0.00000 0.00000 0.00000 0.00000 -0.83050 D28 -0.95325 0.00000 0.00000 0.00001 0.00001 -0.95325 D29 -2.96820 0.00000 0.00000 0.00002 0.00002 -2.96818 D30 1.18935 0.00000 0.00000 0.00001 0.00001 1.18936 D31 1.68021 0.00001 0.00000 0.00013 0.00013 1.68034 D32 -0.36231 0.00001 0.00000 0.00017 0.00017 -0.36215 D33 -2.42331 0.00000 0.00000 0.00013 0.00013 -2.42318 D34 1.06905 0.00000 0.00000 0.00006 0.00006 1.06911 D35 -3.11968 0.00000 0.00000 0.00006 0.00006 -3.11963 D36 -1.02520 0.00000 0.00000 0.00005 0.00005 -1.02514 D37 -3.08293 0.00000 0.00000 0.00006 0.00006 -3.08287 D38 -0.98848 0.00000 0.00000 0.00006 0.00006 -0.98842 D39 1.10601 0.00000 0.00000 0.00005 0.00005 1.10606 D40 -1.03275 0.00000 0.00000 0.00005 0.00005 -1.03270 D41 1.06170 0.00000 0.00000 0.00005 0.00005 1.06175 D42 -3.12700 0.00000 0.00000 0.00005 0.00005 -3.12695 D43 1.32818 0.00001 0.00000 0.00007 0.00007 1.32826 D44 -0.29034 0.00000 0.00000 0.00084 0.00084 -0.28950 D45 -0.02998 -0.00001 0.00000 -0.00087 -0.00087 -0.03085 D46 -0.98894 0.00000 0.00000 0.00005 0.00005 -0.98889 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.660639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.513 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5343 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4473 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5155 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4504 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5226 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3549 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1974 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1729 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3574 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.9843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5896 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8599 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2815 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4571 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6071 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6831 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.6374 -DE/DX = 0.0 ! ! A9 A(1,5,16) 103.8996 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7722 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1531 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.2875 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.9295 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.5313 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.2724 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.8576 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.18 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.5965 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.1181 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.8331 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5555 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6296 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2775 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2224 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0351 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7669 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8525 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0071 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9527 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1044 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8153 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.3762 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.6968 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.0334 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.5333 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.0668 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -53.4573 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.0529 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.1557 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 67.4538 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -174.0361 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 61.0727 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -173.3178 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.8077 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -161.5696 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -36.5674 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 83.9356 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -35.4954 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 89.5068 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -149.9902 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 82.3757 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -152.6221 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -32.1191 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -179.1409 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 63.2103 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -55.6903 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 64.6144 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -50.8335 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -172.6233 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.3463 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.2058 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -47.5841 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -54.6175 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -170.0654 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 68.1447 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 96.269 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -20.759 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -138.8455 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.2521 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.7447 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.7395 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.6389 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -56.6357 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 63.3695 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.1721 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 60.8311 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -179.1636 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 76.0993 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -16.6353 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -1.7178 -DE/DX = 0.0 ! ! 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Eisenhower Job cpu time: 2 days 4 hours 42 minutes 7.8 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 22:25:46 2017.