Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7344048/Gau-29342.inp" -scrdir="/scratch/7344048/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29347. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=24-hp-rs-avtz-17ooh-ts01.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 2.55021 -1.31284 0.01257 1 2.58389 -1.59345 1.07122 1 2.56758 -2.22916 -0.58853 1 3.44476 -0.72712 -0.21946 6 1.29245 -0.50333 -0.29516 1 1.30057 -0.15382 -1.33218 6 0.00003 -1.26685 0.02212 1 0. -1.54428 1.08433 1 0. -2.20286 -0.55357 6 -1.2924 -0.50336 -0.2952 1 -1.30046 -0.1538 -1.33221 6 -2.55016 -1.3129 0.01246 1 -2.58372 -1.59379 1.07104 1 -3.44471 -0.7271 -0.21932 1 -2.56763 -2.22905 -0.58889 8 1.34552 0.69529 0.53644 8 1.18685 1.83998 -0.2185 1 -0.00007 1.98703 -0.22277 8 -1.34552 0.6953 0.53642 8 -1.18698 1.83981 -0.21815 Add virtual bond connecting atoms H18 and O17 Dist= 2.26D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5271 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5343 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4598 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5343 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0944 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5271 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4599 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.096 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3804 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.196 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.196 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.38 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3775 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4723 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8408 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5597 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2264 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2975 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.741 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.8508 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.889 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.1704 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.0999 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.749 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0182 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.3953 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.7824 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.9559 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.0163 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.3909 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.1701 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.8511 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.7492 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7426 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0972 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 106.8897 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.8407 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.2977 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2256 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4733 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.378 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5589 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.4169 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.5901 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 111.4261 calculate D2E/DX2 analytically ! ! A34 A(18,20,19) 102.6038 calculate D2E/DX2 analytically ! ! A35 L(17,18,20,7,-1) 165.8751 calculate D2E/DX2 analytically ! ! A36 L(17,18,20,7,-2) 180.6384 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 175.3309 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.3142 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.1884 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -64.6837 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 60.6712 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -179.8262 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 55.1804 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.4647 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.9621 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 58.4814 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -57.6043 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,10) -178.9203 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.3965 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.5178 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.7982 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -59.9409 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -176.0266 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 62.6575 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 127.1851 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 8.9658 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -110.6988 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 53.795 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 178.9191 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -62.6573 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 176.3943 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -58.4815 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 59.942 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -67.5234 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.6008 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 176.0243 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 59.2968 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) 179.4487 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -60.6887 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -175.3472 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -55.1953 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 64.6673 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -60.2067 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 59.9452 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 179.8078 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 110.7012 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -8.9616 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -127.1818 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 88.9436 calculate D2E/DX2 analytically ! ! D44 D(16,17,20,19) -0.0102 calculate D2E/DX2 analytically ! ! D45 D(10,19,20,18) -88.9303 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 2.550207 -1.312836 0.012565 2 1 0 2.583890 -1.593452 1.071220 3 1 0 2.567583 -2.229160 -0.588529 4 1 0 3.444758 -0.727124 -0.219455 5 6 0 1.292448 -0.503332 -0.295161 6 1 0 1.300566 -0.153822 -1.332184 7 6 0 0.000032 -1.266854 0.022120 8 1 0 -0.000002 -1.544283 1.084330 9 1 0 0.000004 -2.202856 -0.553566 10 6 0 -1.292396 -0.503357 -0.295203 11 1 0 -1.300459 -0.153801 -1.332209 12 6 0 -2.550155 -1.312895 0.012456 13 1 0 -2.583724 -1.593791 1.071037 14 1 0 -3.444711 -0.727097 -0.219324 15 1 0 -2.567626 -2.229054 -0.588888 16 8 0 1.345516 0.695290 0.536441 17 8 0 1.186855 1.839978 -0.218504 18 1 0 -0.000072 1.987026 -0.222768 19 8 0 -1.345521 0.695304 0.536419 20 8 0 -1.186978 1.839810 -0.218147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095733 0.000000 3 H 1.096023 1.777402 0.000000 4 H 1.094127 1.776924 1.778135 0.000000 5 C 1.527072 2.173288 2.165760 2.165237 0.000000 6 H 2.171006 3.081527 2.542712 2.482821 1.094367 7 C 2.550607 2.807775 2.809136 3.495111 1.534266 8 H 2.775935 2.584393 3.140065 3.772794 2.158009 9 H 2.759742 3.112518 2.567952 3.762412 2.150713 10 C 3.938981 4.252177 4.238381 4.743041 2.584844 11 H 4.240213 4.789283 4.452182 4.907546 2.814393 12 C 5.100362 5.249582 5.233734 6.027926 3.938987 13 H 5.249433 5.167614 5.449203 6.225679 4.252094 14 H 6.027927 6.225761 6.208074 6.889469 4.743047 15 H 5.233872 5.449593 5.135209 6.208143 4.238462 16 O 2.399645 2.656671 3.363244 2.646027 1.459819 17 O 3.442725 3.924734 4.312912 3.418792 2.346940 18 H 4.177127 4.601205 4.950036 4.385599 2.806730 19 O 4.414040 4.578721 5.013021 5.053852 3.014487 20 O 4.894789 5.260152 5.548912 5.295482 3.412301 6 7 8 9 10 6 H 0.000000 7 C 2.182743 0.000000 8 H 3.076426 1.097842 0.000000 9 H 2.548774 1.098869 1.765339 0.000000 10 C 2.814419 1.534272 2.157990 2.150662 0.000000 11 H 2.601025 2.182744 3.076409 2.548748 1.094366 12 C 4.240231 2.550621 2.775920 2.759660 1.527077 13 H 4.789227 2.807652 2.584230 3.112225 2.173289 14 H 4.907622 3.495123 3.772708 3.762399 2.165243 15 H 4.452189 2.809275 3.140265 2.568007 2.165755 16 O 2.052991 2.434104 2.669511 3.376058 3.014460 17 O 2.286581 3.334495 3.815656 4.226747 3.412299 18 H 2.739652 3.263082 3.765455 4.202920 2.806663 19 O 3.348801 2.434149 2.669528 3.376068 1.459865 20 O 3.376910 3.334379 3.815422 4.226651 2.346803 11 12 13 14 15 11 H 0.000000 12 C 2.171028 0.000000 13 H 3.081547 1.095730 0.000000 14 H 2.482941 1.094126 1.776932 0.000000 15 H 2.542619 1.096023 1.777405 1.778126 0.000000 16 O 3.348730 4.414025 4.578713 5.053775 5.013066 17 O 3.376718 4.894813 5.260319 5.295402 5.548904 18 H 2.739527 4.177048 4.601243 4.385432 4.949920 19 O 2.052993 2.399697 2.656863 2.645935 3.363291 20 O 2.286591 3.442525 3.924603 3.418533 4.312690 16 17 18 19 20 16 O 0.000000 17 O 1.380372 0.000000 18 H 2.013849 1.196009 0.000000 19 O 2.691037 2.879777 2.013739 0.000000 20 O 2.879732 2.373833 1.196010 1.380000 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 2.550207 -1.312836 0.012565 2 1 0 2.583890 -1.593452 1.071220 3 1 0 2.567583 -2.229160 -0.588529 4 1 0 3.444758 -0.727124 -0.219455 5 6 0 1.292448 -0.503332 -0.295161 6 1 0 1.300566 -0.153822 -1.332184 7 6 0 0.000032 -1.266854 0.022120 8 1 0 -0.000002 -1.544283 1.084330 9 1 0 0.000004 -2.202856 -0.553566 10 6 0 -1.292396 -0.503357 -0.295203 11 1 0 -1.300459 -0.153801 -1.332209 12 6 0 -2.550155 -1.312895 0.012456 13 1 0 -2.583724 -1.593791 1.071037 14 1 0 -3.444711 -0.727097 -0.219324 15 1 0 -2.567626 -2.229054 -0.588888 16 8 0 1.345516 0.695290 0.536441 17 8 0 1.186855 1.839978 -0.218504 18 1 0 -0.000072 1.987026 -0.222768 19 8 0 -1.345521 0.695304 0.536419 20 8 0 -1.186978 1.839810 -0.218147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1224066 1.3503535 0.8861515 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 512.4125758997 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 = 512.4007080395 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.840833505 A.U. after 18 cycles NFock= 18 Conv=0.89D-08 -V/T= 2.0064 = 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 0.80698380D+02 **** Warning!!: The largest beta MO coefficient is 0.80787719D+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= 1.55D-01 1.34D-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= 4.90D-03 2.25D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-04 3.23D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.75D-06 2.71D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.04D-08 2.56D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-09 3.39D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-11 2.38D-07. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-13 3.04D-08. 31 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-14 1.06D-08. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-15 6.58D-09. 17 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.67D-14 1.00D-08. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.85D-15 4.49D-09. 8 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 7.40D-15 5.07D-09. 8 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.86D-15 4.28D-09. 8 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.23D-14 8.29D-09. 8 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.90D-15 5.03D-09. 8 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-14 6.73D-09. 8 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-14 8.12D-09. 8 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 9.20D-15 4.93D-09. 8 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-14 7.46D-09. 8 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-14 6.54D-09. 8 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-14 5.84D-09. 8 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 7.44D-09. 8 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 4.96D-09. 6 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 7.34D-15 3.92D-09. 6 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 5.71D-09. 6 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-14 7.63D-09. 6 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 4.93D-09. 6 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 6.09D-09. 6 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 6.52D-09. 4 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 5.58D-15 3.56D-09. 4 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 6.90D-09. 4 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-14 7.12D-09. 4 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 8.03D-15 4.64D-09. 4 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-14 7.97D-09. 4 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-14 8.24D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-14 5.87D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 8.22D-15 3.71D-09. 4 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-14 5.71D-09. 4 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 6.37D-15 3.61D-09. 4 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 6.94D-09. 4 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-14 8.03D-09. 4 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 8.07D-15 4.03D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 4.28D-15 2.70D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 9.60D-15 4.59D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-14 7.59D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 6.68D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 5.12D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 9.98D-15 4.79D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 8.15D-15 6.35D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 6.12D-09. 3 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 7.36D-09. 3 vectors produced by pass 52 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-14 6.57D-09. 3 vectors produced by pass 53 Test12= 7.31D-14 1.59D-09 XBig12= 7.98D-15 4.43D-09. 3 vectors produced by pass 54 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 7.09D-09. 3 vectors produced by pass 55 Test12= 7.31D-14 1.59D-09 XBig12= 9.86D-15 4.54D-09. 3 vectors produced by pass 56 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-14 6.55D-09. 3 vectors produced by pass 57 Test12= 7.31D-14 1.59D-09 XBig12= 6.97D-15 4.15D-09. 3 vectors produced by pass 58 Test12= 7.31D-14 1.59D-09 XBig12= 8.63D-15 4.28D-09. 3 vectors produced by pass 59 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 5.73D-09. 3 vectors produced by pass 60 Test12= 7.31D-14 1.59D-09 XBig12= 4.89D-15 3.57D-09. 3 vectors produced by pass 61 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 4.87D-09. 3 vectors produced by pass 62 Test12= 7.31D-14 1.59D-09 XBig12= 8.97D-15 3.85D-09. 3 vectors produced by pass 63 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 6.78D-09. 3 vectors produced by pass 64 Test12= 7.31D-14 1.59D-09 XBig12= 8.59D-15 4.26D-09. 3 vectors produced by pass 65 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.37D-09. 2 vectors produced by pass 66 Test12= 7.31D-14 1.59D-09 XBig12= 4.05D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 775 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 -- -19.34853 -19.34841 -19.31489 -19.31482 -10.36422 Alpha occ. eigenvalues -- -10.36418 -10.31309 -10.29778 -10.29775 -1.26777 Alpha occ. eigenvalues -- -1.24636 -1.02428 -0.98089 -0.90033 -0.85247 Alpha occ. eigenvalues -- -0.80903 -0.71488 -0.70474 -0.66602 -0.60591 Alpha occ. eigenvalues -- -0.59915 -0.58647 -0.55661 -0.54173 -0.52383 Alpha occ. eigenvalues -- -0.51116 -0.50747 -0.50038 -0.49256 -0.48899 Alpha occ. eigenvalues -- -0.45261 -0.43999 -0.43459 -0.40365 -0.38513 Alpha occ. eigenvalues -- -0.36936 -0.33852 Alpha virt. eigenvalues -- 0.02447 0.03261 0.03515 0.04341 0.05265 Alpha virt. eigenvalues -- 0.05391 0.05693 0.06643 0.07516 0.07830 Alpha virt. eigenvalues -- 0.08060 0.09054 0.10439 0.10589 0.11068 Alpha virt. eigenvalues -- 0.11752 0.11965 0.11985 0.12829 0.13360 Alpha virt. eigenvalues -- 0.13382 0.13634 0.13714 0.14386 0.14450 Alpha virt. eigenvalues -- 0.15742 0.15824 0.16803 0.17227 0.17936 Alpha virt. eigenvalues -- 0.18655 0.19119 0.19684 0.19785 0.20405 Alpha virt. eigenvalues -- 0.20846 0.21174 0.22225 0.22498 0.22659 Alpha virt. eigenvalues -- 0.23065 0.23791 0.24308 0.24313 0.24380 Alpha virt. eigenvalues -- 0.25110 0.26407 0.27127 0.27803 0.28304 Alpha virt. eigenvalues -- 0.28645 0.28923 0.29397 0.30287 0.30745 Alpha virt. eigenvalues -- 0.31072 0.31186 0.31526 0.31852 0.32555 Alpha virt. eigenvalues -- 0.34416 0.34463 0.34696 0.35160 0.35587 Alpha virt. eigenvalues -- 0.35844 0.36366 0.36597 0.37254 0.37280 Alpha virt. eigenvalues -- 0.38841 0.39173 0.39210 0.39829 0.39968 Alpha virt. eigenvalues -- 0.40492 0.40729 0.41401 0.42063 0.42078 Alpha virt. eigenvalues -- 0.42897 0.42918 0.43867 0.44238 0.44506 Alpha virt. eigenvalues -- 0.44903 0.45574 0.45929 0.46231 0.47216 Alpha virt. eigenvalues -- 0.47407 0.47471 0.48372 0.49426 0.49454 Alpha virt. eigenvalues -- 0.50069 0.50477 0.51435 0.51853 0.52882 Alpha virt. eigenvalues -- 0.52994 0.53281 0.53578 0.53620 0.54002 Alpha virt. eigenvalues -- 0.55331 0.55632 0.57363 0.57685 0.57807 Alpha virt. eigenvalues -- 0.58156 0.58337 0.59067 0.59244 0.61302 Alpha virt. eigenvalues -- 0.62454 0.62984 0.63294 0.64332 0.64800 Alpha virt. eigenvalues -- 0.65848 0.65992 0.66908 0.67516 0.68646 Alpha virt. eigenvalues -- 0.70064 0.70323 0.70901 0.72028 0.72644 Alpha virt. eigenvalues -- 0.73654 0.75112 0.75551 0.76151 0.76833 Alpha virt. eigenvalues -- 0.77594 0.77911 0.78009 0.78911 0.79638 Alpha virt. eigenvalues -- 0.80156 0.80865 0.82573 0.83252 0.83269 Alpha virt. eigenvalues -- 0.83925 0.84206 0.84718 0.85589 0.86633 Alpha virt. eigenvalues -- 0.87103 0.87635 0.88389 0.88691 0.89219 Alpha virt. eigenvalues -- 0.90145 0.90775 0.91084 0.91982 0.92178 Alpha virt. eigenvalues -- 0.92902 0.93379 0.93575 0.94451 0.95370 Alpha virt. eigenvalues -- 0.95832 0.96279 0.97193 0.97837 0.97878 Alpha virt. eigenvalues -- 0.98357 0.99212 0.99632 1.01651 1.02227 Alpha virt. eigenvalues -- 1.02700 1.03136 1.04024 1.04539 1.05702 Alpha virt. eigenvalues -- 1.05872 1.06728 1.07137 1.07511 1.07912 Alpha virt. eigenvalues -- 1.08722 1.09570 1.10879 1.11878 1.12366 Alpha virt. eigenvalues -- 1.12759 1.13556 1.13906 1.14862 1.15073 Alpha virt. eigenvalues -- 1.15206 1.16670 1.16926 1.17578 1.18140 Alpha virt. eigenvalues -- 1.18550 1.20384 1.20447 1.21239 1.21929 Alpha virt. eigenvalues -- 1.23677 1.24269 1.24383 1.24890 1.25138 Alpha virt. eigenvalues -- 1.25738 1.26607 1.28800 1.29222 1.30289 Alpha virt. eigenvalues -- 1.30580 1.31439 1.32142 1.32953 1.33581 Alpha virt. eigenvalues -- 1.34988 1.35119 1.35327 1.35948 1.37361 Alpha virt. eigenvalues -- 1.37601 1.40608 1.40968 1.42089 1.43136 Alpha virt. eigenvalues -- 1.43625 1.44329 1.46391 1.46395 1.47446 Alpha virt. eigenvalues -- 1.47730 1.48138 1.48873 1.50032 1.51266 Alpha virt. eigenvalues -- 1.51797 1.52387 1.52415 1.53740 1.54117 Alpha virt. eigenvalues -- 1.54663 1.55014 1.56009 1.56881 1.57385 Alpha virt. eigenvalues -- 1.57894 1.58235 1.58314 1.59559 1.59814 Alpha virt. eigenvalues -- 1.61454 1.61905 1.62251 1.62691 1.63383 Alpha virt. eigenvalues -- 1.63387 1.64345 1.66117 1.66881 1.67470 Alpha virt. eigenvalues -- 1.68527 1.68962 1.70174 1.70969 1.71532 Alpha virt. eigenvalues -- 1.73028 1.74052 1.74541 1.74945 1.76765 Alpha virt. eigenvalues -- 1.76893 1.77609 1.78325 1.79651 1.80640 Alpha virt. eigenvalues -- 1.81413 1.82761 1.82889 1.84091 1.84526 Alpha virt. eigenvalues -- 1.85493 1.85913 1.86880 1.87370 1.89549 Alpha virt. eigenvalues -- 1.89691 1.90996 1.91326 1.92073 1.93935 Alpha virt. eigenvalues -- 1.94276 1.95974 1.97302 1.98652 2.00497 Alpha virt. eigenvalues -- 2.00820 2.02177 2.03868 2.04560 2.06903 Alpha virt. eigenvalues -- 2.08234 2.08579 2.08732 2.09825 2.09953 Alpha virt. eigenvalues -- 2.10266 2.11769 2.14540 2.14827 2.15749 Alpha virt. eigenvalues -- 2.17249 2.17262 2.19147 2.19242 2.19424 Alpha virt. eigenvalues -- 2.20569 2.20960 2.22541 2.24595 2.26149 Alpha virt. eigenvalues -- 2.27626 2.28218 2.29951 2.31525 2.32951 Alpha virt. eigenvalues -- 2.34843 2.35552 2.36697 2.37041 2.39234 Alpha virt. eigenvalues -- 2.40698 2.42071 2.42886 2.43700 2.44086 Alpha virt. eigenvalues -- 2.47191 2.47634 2.47960 2.48828 2.50669 Alpha virt. eigenvalues -- 2.53398 2.55019 2.57484 2.58651 2.59331 Alpha virt. eigenvalues -- 2.60475 2.63243 2.64549 2.64732 2.66530 Alpha virt. eigenvalues -- 2.69883 2.72104 2.72498 2.73929 2.79986 Alpha virt. eigenvalues -- 2.81888 2.82203 2.83439 2.85005 2.87166 Alpha virt. eigenvalues -- 2.88655 2.91297 2.91361 2.93547 2.94069 Alpha virt. eigenvalues -- 2.97507 2.98682 2.99192 3.00170 3.03230 Alpha virt. eigenvalues -- 3.05401 3.05702 3.11445 3.11742 3.12508 Alpha virt. eigenvalues -- 3.15080 3.17209 3.19153 3.19376 3.22278 Alpha virt. eigenvalues -- 3.22675 3.24698 3.25422 3.26890 3.27561 Alpha virt. eigenvalues -- 3.28994 3.31358 3.31646 3.33107 3.33793 Alpha virt. eigenvalues -- 3.33825 3.36039 3.39385 3.39597 3.42529 Alpha virt. eigenvalues -- 3.43225 3.44383 3.45982 3.47763 3.48206 Alpha virt. eigenvalues -- 3.48461 3.50209 3.50937 3.50982 3.52417 Alpha virt. eigenvalues -- 3.52981 3.53878 3.55206 3.57332 3.58952 Alpha virt. eigenvalues -- 3.60478 3.62121 3.63659 3.64383 3.65509 Alpha virt. eigenvalues -- 3.65706 3.67547 3.67644 3.71063 3.72081 Alpha virt. eigenvalues -- 3.73590 3.74275 3.74957 3.75868 3.78462 Alpha virt. eigenvalues -- 3.80469 3.80804 3.83533 3.83751 3.86733 Alpha virt. eigenvalues -- 3.87601 3.89207 3.91756 3.93509 3.94097 Alpha virt. eigenvalues -- 3.94916 3.96029 3.97313 3.98737 3.99774 Alpha virt. eigenvalues -- 3.99999 4.00879 4.02261 4.03054 4.05433 Alpha virt. eigenvalues -- 4.06046 4.07101 4.07245 4.07638 4.09056 Alpha virt. eigenvalues -- 4.10148 4.12901 4.13345 4.15737 4.15758 Alpha virt. eigenvalues -- 4.17530 4.20109 4.20294 4.21757 4.21973 Alpha virt. eigenvalues -- 4.23164 4.24023 4.26332 4.32771 4.33705 Alpha virt. eigenvalues -- 4.35028 4.35577 4.37775 4.39072 4.39688 Alpha virt. eigenvalues -- 4.40526 4.43265 4.45436 4.45703 4.46707 Alpha virt. eigenvalues -- 4.48782 4.49488 4.51623 4.52278 4.52611 Alpha virt. eigenvalues -- 4.55574 4.56702 4.58103 4.59098 4.59865 Alpha virt. eigenvalues -- 4.60077 4.61798 4.65026 4.66121 4.67180 Alpha virt. eigenvalues -- 4.71497 4.72877 4.73956 4.76202 4.77266 Alpha virt. eigenvalues -- 4.80548 4.83173 4.83207 4.85397 4.87262 Alpha virt. eigenvalues -- 4.88261 4.88562 4.93925 4.95387 4.95893 Alpha virt. eigenvalues -- 4.98403 5.00301 5.00368 5.02198 5.02707 Alpha virt. eigenvalues -- 5.04123 5.05732 5.06504 5.08988 5.09527 Alpha virt. eigenvalues -- 5.12074 5.14145 5.14148 5.15993 5.17528 Alpha virt. eigenvalues -- 5.19135 5.19717 5.22201 5.22330 5.22978 Alpha virt. eigenvalues -- 5.26725 5.27257 5.30845 5.31398 5.33732 Alpha virt. eigenvalues -- 5.37686 5.40327 5.41888 5.44463 5.44537 Alpha virt. eigenvalues -- 5.47306 5.51360 5.53526 5.54733 5.55947 Alpha virt. eigenvalues -- 5.56491 5.60402 5.62002 5.70227 5.72249 Alpha virt. eigenvalues -- 5.74940 5.77550 5.78013 5.81853 5.82536 Alpha virt. eigenvalues -- 5.84127 5.88040 5.89349 5.91688 5.92659 Alpha virt. eigenvalues -- 5.94916 5.97975 6.01470 6.05141 6.14414 Alpha virt. eigenvalues -- 6.18823 6.24752 6.26638 6.27665 6.34052 Alpha virt. eigenvalues -- 6.35043 6.38135 6.39360 6.45022 6.45659 Alpha virt. eigenvalues -- 6.48148 6.50804 6.53532 6.54469 6.57031 Alpha virt. eigenvalues -- 6.57208 6.59208 6.63154 6.66231 6.67086 Alpha virt. eigenvalues -- 6.67317 6.73889 6.77513 6.77769 6.85577 Alpha virt. eigenvalues -- 6.91066 6.92743 6.94517 6.95701 7.01104 Alpha virt. eigenvalues -- 7.02042 7.02174 7.04427 7.05136 7.06224 Alpha virt. eigenvalues -- 7.08339 7.09876 7.13867 7.16928 7.17417 Alpha virt. eigenvalues -- 7.26336 7.29090 7.38052 7.38758 7.41805 Alpha virt. eigenvalues -- 7.47921 7.50526 7.66558 7.79244 7.81737 Alpha virt. eigenvalues -- 7.85955 7.90318 8.05003 8.25920 8.43741 Alpha virt. eigenvalues -- 8.58327 14.26098 14.52029 15.15819 15.29400 Alpha virt. eigenvalues -- 17.06788 17.30566 17.40901 17.92029 18.92414 Beta occ. eigenvalues -- -19.34280 -19.34270 -19.30634 -19.30628 -10.36438 Beta occ. eigenvalues -- -10.36435 -10.31283 -10.29758 -10.29755 -1.25185 Beta occ. eigenvalues -- -1.23019 -1.00931 -0.96311 -0.89354 -0.84624 Beta occ. eigenvalues -- -0.80796 -0.71179 -0.70161 -0.65167 -0.59304 Beta occ. eigenvalues -- -0.58444 -0.58121 -0.54969 -0.52587 -0.51458 Beta occ. eigenvalues -- -0.50131 -0.50107 -0.49834 -0.48944 -0.47203 Beta occ. eigenvalues -- -0.44989 -0.43797 -0.41114 -0.37642 -0.35884 Beta occ. eigenvalues -- -0.34677 Beta virt. eigenvalues -- -0.08465 0.02453 0.03279 0.03508 0.04355 Beta virt. eigenvalues -- 0.05290 0.05385 0.05718 0.06664 0.07546 Beta virt. eigenvalues -- 0.07839 0.08061 0.09091 0.10468 0.10826 Beta virt. eigenvalues -- 0.11100 0.11789 0.12060 0.12227 0.12850 Beta virt. eigenvalues -- 0.13602 0.13623 0.13730 0.13979 0.14458 Beta virt. eigenvalues -- 0.14588 0.15803 0.15866 0.16844 0.17258 Beta virt. eigenvalues -- 0.17991 0.18697 0.19211 0.19738 0.19813 Beta virt. eigenvalues -- 0.20429 0.21045 0.21287 0.22565 0.22612 Beta virt. eigenvalues -- 0.22682 0.23130 0.23810 0.24316 0.24320 Beta virt. eigenvalues -- 0.24428 0.25141 0.26509 0.27149 0.27852 Beta virt. eigenvalues -- 0.28406 0.28717 0.28953 0.29454 0.30326 Beta virt. eigenvalues -- 0.30808 0.31112 0.31198 0.31619 0.31904 Beta virt. eigenvalues -- 0.32592 0.34439 0.34622 0.34772 0.35255 Beta virt. eigenvalues -- 0.35649 0.35946 0.36446 0.36727 0.37357 Beta virt. eigenvalues -- 0.37429 0.38888 0.39260 0.39342 0.39952 Beta virt. eigenvalues -- 0.39962 0.40528 0.40785 0.41599 0.42082 Beta virt. eigenvalues -- 0.42206 0.42936 0.43089 0.43911 0.44528 Beta virt. eigenvalues -- 0.44567 0.44966 0.45722 0.45923 0.46391 Beta virt. eigenvalues -- 0.47233 0.47446 0.47510 0.48396 0.49457 Beta virt. eigenvalues -- 0.49540 0.50340 0.50501 0.51673 0.51868 Beta virt. eigenvalues -- 0.52932 0.53069 0.53284 0.53600 0.53630 Beta virt. eigenvalues -- 0.54034 0.55369 0.55733 0.57424 0.57754 Beta virt. eigenvalues -- 0.57851 0.58204 0.58359 0.59175 0.59411 Beta virt. eigenvalues -- 0.61587 0.62536 0.63036 0.63328 0.64384 Beta virt. eigenvalues -- 0.64873 0.65928 0.66067 0.66964 0.67555 Beta virt. eigenvalues -- 0.68842 0.70144 0.70358 0.70967 0.72096 Beta virt. eigenvalues -- 0.72679 0.73679 0.75135 0.75589 0.76178 Beta virt. eigenvalues -- 0.76902 0.77662 0.78013 0.78075 0.78955 Beta virt. eigenvalues -- 0.79656 0.80225 0.80917 0.82608 0.83279 Beta virt. eigenvalues -- 0.83301 0.83963 0.84253 0.84817 0.85637 Beta virt. eigenvalues -- 0.86693 0.87187 0.87716 0.88432 0.88766 Beta virt. eigenvalues -- 0.89274 0.90211 0.90893 0.91172 0.92039 Beta virt. eigenvalues -- 0.92260 0.92960 0.93451 0.93619 0.94483 Beta virt. eigenvalues -- 0.95403 0.95982 0.96450 0.97247 0.97916 Beta virt. eigenvalues -- 0.98207 0.98368 0.99245 0.99730 1.01769 Beta virt. eigenvalues -- 1.02274 1.02772 1.03182 1.04091 1.04600 Beta virt. eigenvalues -- 1.05841 1.05940 1.06783 1.07201 1.07543 Beta virt. eigenvalues -- 1.07982 1.08867 1.09585 1.10971 1.12066 Beta virt. eigenvalues -- 1.12430 1.12875 1.13596 1.13948 1.15027 Beta virt. eigenvalues -- 1.15194 1.15254 1.16779 1.16983 1.17682 Beta virt. eigenvalues -- 1.18198 1.18646 1.20446 1.20472 1.21293 Beta virt. eigenvalues -- 1.22012 1.23687 1.24302 1.24406 1.24941 Beta virt. eigenvalues -- 1.25248 1.25747 1.26659 1.28863 1.29356 Beta virt. eigenvalues -- 1.30467 1.30635 1.31508 1.32172 1.32983 Beta virt. eigenvalues -- 1.33635 1.35054 1.35336 1.35441 1.36045 Beta virt. eigenvalues -- 1.37471 1.37662 1.40680 1.41353 1.42102 Beta virt. eigenvalues -- 1.43252 1.43706 1.44404 1.46457 1.46501 Beta virt. eigenvalues -- 1.47500 1.47795 1.48168 1.48910 1.50125 Beta virt. eigenvalues -- 1.51371 1.51818 1.52406 1.52631 1.53792 Beta virt. eigenvalues -- 1.54157 1.54738 1.55020 1.56104 1.56921 Beta virt. eigenvalues -- 1.57462 1.57917 1.58285 1.58431 1.59600 Beta virt. eigenvalues -- 1.59846 1.61544 1.62005 1.62339 1.62724 Beta virt. eigenvalues -- 1.63450 1.63479 1.64431 1.66163 1.67222 Beta virt. eigenvalues -- 1.67558 1.68586 1.69017 1.70265 1.70997 Beta virt. eigenvalues -- 1.71570 1.73082 1.74134 1.74614 1.75218 Beta virt. eigenvalues -- 1.76866 1.77002 1.77668 1.78396 1.79689 Beta virt. eigenvalues -- 1.80689 1.81656 1.82936 1.82962 1.84147 Beta virt. eigenvalues -- 1.84862 1.85596 1.86011 1.87276 1.87733 Beta virt. eigenvalues -- 1.89695 1.89803 1.91054 1.91477 1.92227 Beta virt. eigenvalues -- 1.94056 1.94358 1.96050 1.97366 1.98718 Beta virt. eigenvalues -- 2.00633 2.00945 2.02250 2.04006 2.04768 Beta virt. eigenvalues -- 2.07086 2.08321 2.08638 2.08820 2.09892 Beta virt. eigenvalues -- 2.10021 2.10499 2.11846 2.14688 2.15035 Beta virt. eigenvalues -- 2.15909 2.17463 2.17508 2.19300 2.19429 Beta virt. eigenvalues -- 2.19634 2.20871 2.21361 2.22696 2.24858 Beta virt. eigenvalues -- 2.26345 2.27853 2.28481 2.30154 2.31791 Beta virt. eigenvalues -- 2.33179 2.35081 2.35782 2.36952 2.37371 Beta virt. eigenvalues -- 2.39545 2.41178 2.42291 2.43066 2.44085 Beta virt. eigenvalues -- 2.44425 2.47352 2.47957 2.48093 2.49196 Beta virt. eigenvalues -- 2.50898 2.53808 2.55412 2.57906 2.58963 Beta virt. eigenvalues -- 2.59642 2.60841 2.63481 2.64703 2.64929 Beta virt. eigenvalues -- 2.67121 2.70087 2.72432 2.72995 2.74563 Beta virt. eigenvalues -- 2.80430 2.82148 2.82540 2.83707 2.85543 Beta virt. eigenvalues -- 2.87361 2.88990 2.91672 2.91864 2.93783 Beta virt. eigenvalues -- 2.94221 2.97837 2.98959 2.99760 3.00625 Beta virt. eigenvalues -- 3.03501 3.05765 3.06027 3.11691 3.11955 Beta virt. eigenvalues -- 3.12918 3.15272 3.17832 3.19258 3.19659 Beta virt. eigenvalues -- 3.22395 3.22863 3.24859 3.25535 3.27309 Beta virt. eigenvalues -- 3.27744 3.29578 3.31531 3.31899 3.33203 Beta virt. eigenvalues -- 3.34010 3.34187 3.36593 3.39518 3.39727 Beta virt. eigenvalues -- 3.42599 3.43265 3.44497 3.46097 3.47858 Beta virt. eigenvalues -- 3.48326 3.48542 3.50289 3.51098 3.51132 Beta virt. eigenvalues -- 3.52526 3.53056 3.54024 3.55258 3.57386 Beta virt. eigenvalues -- 3.58985 3.60584 3.62249 3.63763 3.64477 Beta virt. eigenvalues -- 3.65590 3.65749 3.67576 3.67739 3.71107 Beta virt. eigenvalues -- 3.72166 3.73650 3.74362 3.75055 3.75964 Beta virt. eigenvalues -- 3.78496 3.80510 3.80861 3.83552 3.83852 Beta virt. eigenvalues -- 3.86803 3.87678 3.89279 3.91858 3.93541 Beta virt. eigenvalues -- 3.94174 3.94974 3.96024 3.97315 3.98710 Beta virt. eigenvalues -- 3.99806 3.99882 4.00923 4.02274 4.03148 Beta virt. eigenvalues -- 4.05518 4.05982 4.07239 4.07352 4.07695 Beta virt. eigenvalues -- 4.09043 4.10194 4.13150 4.13459 4.15764 Beta virt. eigenvalues -- 4.15793 4.17591 4.20235 4.20361 4.21877 Beta virt. eigenvalues -- 4.22142 4.23061 4.24021 4.26390 4.32922 Beta virt. eigenvalues -- 4.33930 4.35333 4.35633 4.37858 4.39195 Beta virt. eigenvalues -- 4.39970 4.40657 4.43356 4.45526 4.45857 Beta virt. eigenvalues -- 4.46902 4.48789 4.49576 4.51755 4.52593 Beta virt. eigenvalues -- 4.53411 4.55602 4.56790 4.58242 4.59242 Beta virt. eigenvalues -- 4.59887 4.60210 4.61912 4.65216 4.66155 Beta virt. eigenvalues -- 4.67333 4.72143 4.72960 4.73927 4.76282 Beta virt. eigenvalues -- 4.77427 4.80557 4.83212 4.83353 4.85535 Beta virt. eigenvalues -- 4.87231 4.88708 4.88859 4.94055 4.95478 Beta virt. eigenvalues -- 4.95917 4.98664 5.00365 5.00502 5.02209 Beta virt. eigenvalues -- 5.02859 5.04583 5.05738 5.06683 5.09101 Beta virt. eigenvalues -- 5.09617 5.12144 5.14216 5.14361 5.16103 Beta virt. eigenvalues -- 5.17588 5.19167 5.19775 5.22352 5.22371 Beta virt. eigenvalues -- 5.23000 5.27002 5.27388 5.30880 5.31573 Beta virt. eigenvalues -- 5.33787 5.37726 5.40371 5.42040 5.44599 Beta virt. eigenvalues -- 5.44627 5.47376 5.51402 5.53616 5.54771 Beta virt. eigenvalues -- 5.56108 5.56824 5.60442 5.62061 5.71686 Beta virt. eigenvalues -- 5.72774 5.75717 5.77617 5.78110 5.81898 Beta virt. eigenvalues -- 5.82613 5.84402 5.88133 5.89526 5.91741 Beta virt. eigenvalues -- 5.92744 5.95254 5.98120 6.01669 6.05577 Beta virt. eigenvalues -- 6.15610 6.19960 6.25347 6.27462 6.27897 Beta virt. eigenvalues -- 6.34977 6.35303 6.39360 6.40115 6.45205 Beta virt. eigenvalues -- 6.46967 6.48462 6.50881 6.54863 6.55556 Beta virt. eigenvalues -- 6.57498 6.58572 6.59412 6.63997 6.67066 Beta virt. eigenvalues -- 6.67978 6.68339 6.75040 6.78760 6.79131 Beta virt. eigenvalues -- 6.86905 6.92612 6.94785 6.95578 6.97730 Beta virt. eigenvalues -- 7.02312 7.03156 7.03625 7.05454 7.06421 Beta virt. eigenvalues -- 7.06958 7.10542 7.11872 7.15330 7.18051 Beta virt. eigenvalues -- 7.19425 7.28202 7.31048 7.40222 7.40319 Beta virt. eigenvalues -- 7.43582 7.49756 7.52321 7.68734 7.79891 Beta virt. eigenvalues -- 7.82343 7.87308 7.92118 8.07041 8.26458 Beta virt. eigenvalues -- 8.44349 8.60318 14.27227 14.53040 15.16652 Beta virt. eigenvalues -- 15.30195 17.06807 17.30595 17.40918 17.92071 Beta virt. eigenvalues -- 18.92454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.341547 0.403372 0.391588 0.431937 -0.284634 -0.102412 2 H 0.403372 0.407924 -0.007564 -0.002217 -0.021247 -0.012872 3 H 0.391588 -0.007564 0.361873 -0.007004 -0.009096 -0.001828 4 H 0.431937 -0.002217 -0.007004 0.370193 -0.027120 -0.017412 5 C -0.284634 -0.021247 -0.009096 -0.027120 5.577861 0.321178 6 H -0.102412 -0.012872 -0.001828 -0.017412 0.321178 0.497408 7 C 0.060929 -0.021258 0.012621 -0.007032 -0.056337 -0.012008 8 H -0.044384 -0.024097 0.002356 -0.003420 -0.066593 0.019440 9 H 0.002049 0.006012 -0.008575 0.001444 0.013249 -0.007574 10 C -0.037828 0.004275 -0.003175 0.003255 0.066523 0.002472 11 H -0.001824 -0.000610 0.000212 0.000256 0.002466 0.003061 12 C -0.016717 -0.000704 0.000361 -0.000791 -0.037823 -0.001821 13 H -0.000704 0.000267 -0.000299 0.000095 0.004269 -0.000611 14 H -0.000790 0.000095 -0.000115 -0.000070 0.003255 0.000256 15 H 0.000362 -0.000299 0.000653 -0.000115 -0.003175 0.000212 16 O 0.013520 0.022904 -0.007828 0.013730 -0.062683 -0.081571 17 O 0.006281 -0.002504 0.001802 0.000799 -0.024393 -0.041648 18 H 0.005759 -0.000400 -0.000027 0.000358 -0.021448 0.002929 19 O 0.009397 0.000211 0.000376 0.000652 0.005212 0.003619 20 O 0.000942 0.000089 0.000473 -0.001026 0.032456 0.018038 7 8 9 10 11 12 1 C 0.060929 -0.044384 0.002049 -0.037828 -0.001824 -0.016717 2 H -0.021258 -0.024097 0.006012 0.004275 -0.000610 -0.000704 3 H 0.012621 0.002356 -0.008575 -0.003175 0.000212 0.000361 4 H -0.007032 -0.003420 0.001444 0.003255 0.000256 -0.000791 5 C -0.056337 -0.066593 0.013249 0.066523 0.002466 -0.037823 6 H -0.012008 0.019440 -0.007574 0.002472 0.003061 -0.001821 7 C 5.817669 0.427823 0.312244 -0.056418 -0.011955 0.060943 8 H 0.427823 0.570616 -0.044069 -0.066650 0.019444 -0.044387 9 H 0.312244 -0.044069 0.396239 0.013268 -0.007571 0.002013 10 C -0.056418 -0.066650 0.013268 5.578144 0.321086 -0.284694 11 H -0.011955 0.019444 -0.007571 0.321086 0.497407 -0.102414 12 C 0.060943 -0.044387 0.002013 -0.284694 -0.102414 6.341555 13 H -0.021261 -0.024104 0.006006 -0.021243 -0.012884 0.403392 14 H -0.007042 -0.003420 0.001441 -0.027103 -0.017401 0.431942 15 H 0.012638 0.002360 -0.008574 -0.009136 -0.001833 0.391607 16 O 0.074493 0.018903 -0.002865 0.005227 0.003622 0.009401 17 O -0.047045 -0.002789 -0.003948 0.032437 0.018040 0.000941 18 H 0.010297 -0.002270 0.002413 -0.021441 0.002945 0.005749 19 O 0.074469 0.018920 -0.002847 -0.062451 -0.081571 0.013442 20 O -0.047065 -0.002785 -0.003954 -0.024430 -0.041655 0.006301 13 14 15 16 17 18 1 C -0.000704 -0.000790 0.000362 0.013520 0.006281 0.005759 2 H 0.000267 0.000095 -0.000299 0.022904 -0.002504 -0.000400 3 H -0.000299 -0.000115 0.000653 -0.007828 0.001802 -0.000027 4 H 0.000095 -0.000070 -0.000115 0.013730 0.000799 0.000358 5 C 0.004269 0.003255 -0.003175 -0.062683 -0.024393 -0.021448 6 H -0.000611 0.000256 0.000212 -0.081571 -0.041648 0.002929 7 C -0.021261 -0.007042 0.012638 0.074493 -0.047045 0.010297 8 H -0.024104 -0.003420 0.002360 0.018903 -0.002789 -0.002270 9 H 0.006006 0.001441 -0.008574 -0.002865 -0.003948 0.002413 10 C -0.021243 -0.027103 -0.009136 0.005227 0.032437 -0.021441 11 H -0.012884 -0.017401 -0.001833 0.003622 0.018040 0.002945 12 C 0.403392 0.431942 0.391607 0.009401 0.000941 0.005749 13 H 0.407925 -0.002213 -0.007563 0.000210 0.000090 -0.000399 14 H -0.002213 0.370188 -0.007006 0.000652 -0.001026 0.000356 15 H -0.007563 -0.007006 0.361895 0.000377 0.000473 -0.000027 16 O 0.000210 0.000652 0.000377 8.542607 -0.241959 0.010661 17 O 0.000090 -0.001026 0.000473 -0.241959 8.870986 0.066225 18 H -0.000399 0.000356 -0.000027 0.010661 0.066225 0.507612 19 O 0.022898 0.013712 -0.007823 -0.011469 0.026657 0.010706 20 O -0.002501 0.000810 0.001802 0.026654 -0.227620 0.066029 19 20 1 C 0.009397 0.000942 2 H 0.000211 0.000089 3 H 0.000376 0.000473 4 H 0.000652 -0.001026 5 C 0.005212 0.032456 6 H 0.003619 0.018038 7 C 0.074469 -0.047065 8 H 0.018920 -0.002785 9 H -0.002847 -0.003954 10 C -0.062451 -0.024430 11 H -0.081571 -0.041655 12 C 0.013442 0.006301 13 H 0.022898 -0.002501 14 H 0.013712 0.000810 15 H -0.007823 0.001802 16 O -0.011469 0.026654 17 O 0.026657 -0.227620 18 H 0.010706 0.066029 19 O 8.542626 -0.242612 20 O -0.242612 8.871706 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015421 -0.000264 -0.002567 0.005322 -0.009477 -0.003014 2 H -0.000264 -0.001097 0.001249 -0.001180 0.002930 -0.000026 3 H -0.002567 0.001249 0.001523 -0.003816 0.007354 0.000323 4 H 0.005322 -0.001180 -0.003816 0.011226 -0.018713 -0.001568 5 C -0.009477 0.002930 0.007354 -0.018713 0.021616 0.003332 6 H -0.003014 -0.000026 0.000323 -0.001568 0.003332 0.002674 7 C 0.003463 0.000006 -0.002592 0.002690 -0.004100 0.000770 8 H -0.001468 -0.000170 -0.000328 -0.000134 -0.000125 0.000511 9 H 0.000581 -0.000466 0.001243 -0.000453 -0.002563 0.000187 10 C 0.002375 -0.000178 -0.000739 0.002077 -0.005924 -0.001048 11 H 0.000531 -0.000011 0.000010 0.000093 -0.001049 0.000385 12 C -0.000545 0.000081 -0.000113 0.000002 0.002373 0.000531 13 H 0.000081 -0.000003 0.000043 -0.000017 -0.000177 -0.000011 14 H 0.000002 -0.000017 0.000025 -0.000004 0.002078 0.000093 15 H -0.000113 0.000043 -0.000106 0.000025 -0.000741 0.000010 16 O 0.002468 -0.001691 -0.001854 0.009523 -0.021546 -0.002092 17 O -0.000690 0.000147 0.000258 -0.002270 0.002514 -0.000565 18 H -0.000887 -0.000026 0.000039 -0.000197 0.001246 -0.000636 19 O 0.000603 -0.000074 -0.000385 0.000655 -0.006671 -0.001157 20 O -0.000902 0.000078 0.000153 -0.000551 0.007715 0.002329 7 8 9 10 11 12 1 C 0.003463 -0.001468 0.000581 0.002375 0.000531 -0.000545 2 H 0.000006 -0.000170 -0.000466 -0.000178 -0.000011 0.000081 3 H -0.002592 -0.000328 0.001243 -0.000739 0.000010 -0.000113 4 H 0.002690 -0.000134 -0.000453 0.002077 0.000093 0.000002 5 C -0.004100 -0.000125 -0.002563 -0.005924 -0.001049 0.002373 6 H 0.000770 0.000511 0.000187 -0.001048 0.000385 0.000531 7 C 0.010116 -0.003511 0.006252 -0.004074 0.000772 0.003470 8 H -0.003511 0.007713 0.000885 -0.000121 0.000513 -0.001467 9 H 0.006252 0.000885 -0.007554 -0.002570 0.000187 0.000581 10 C -0.004074 -0.000121 -0.002570 0.021570 0.003328 -0.009482 11 H 0.000772 0.000513 0.000187 0.003328 0.002677 -0.003015 12 C 0.003470 -0.001467 0.000581 -0.009482 -0.003015 0.015438 13 H 0.000009 -0.000169 -0.000468 0.002929 -0.000026 -0.000264 14 H 0.002687 -0.000135 -0.000452 -0.018713 -0.001568 0.005327 15 H -0.002592 -0.000327 0.001244 0.007359 0.000324 -0.002571 16 O 0.004966 0.001157 0.000262 -0.006664 -0.001154 0.000602 17 O -0.001492 -0.000867 0.001038 0.007711 0.002327 -0.000902 18 H -0.000057 0.000433 -0.000488 0.001246 -0.000641 -0.000885 19 O 0.004968 0.001159 0.000262 -0.021572 -0.002094 0.002468 20 O -0.001500 -0.000868 0.001040 0.002536 -0.000560 -0.000695 13 14 15 16 17 18 1 C 0.000081 0.000002 -0.000113 0.002468 -0.000690 -0.000887 2 H -0.000003 -0.000017 0.000043 -0.001691 0.000147 -0.000026 3 H 0.000043 0.000025 -0.000106 -0.001854 0.000258 0.000039 4 H -0.000017 -0.000004 0.000025 0.009523 -0.002270 -0.000197 5 C -0.000177 0.002078 -0.000741 -0.021546 0.002514 0.001246 6 H -0.000011 0.000093 0.000010 -0.002092 -0.000565 -0.000636 7 C 0.000009 0.002687 -0.002592 0.004966 -0.001492 -0.000057 8 H -0.000169 -0.000135 -0.000327 0.001157 -0.000867 0.000433 9 H -0.000468 -0.000452 0.001244 0.000262 0.001038 -0.000488 10 C 0.002929 -0.018713 0.007359 -0.006664 0.007711 0.001246 11 H -0.000026 -0.001568 0.000324 -0.001154 0.002327 -0.000641 12 C -0.000264 0.005327 -0.002571 0.000602 -0.000902 -0.000885 13 H -0.001101 -0.001179 0.001251 -0.000074 0.000077 -0.000026 14 H -0.001179 0.011222 -0.003817 0.000654 -0.000551 -0.000196 15 H 0.001251 -0.003817 0.001523 -0.000384 0.000154 0.000039 16 O -0.000074 0.000654 -0.000384 0.292211 -0.074852 -0.003654 17 O 0.000077 -0.000551 0.000154 -0.074852 0.425982 0.031399 18 H -0.000026 -0.000196 0.000039 -0.003654 0.031399 -0.129179 19 O -0.001693 0.009528 -0.001856 -0.026968 0.023870 -0.003678 20 O 0.000147 -0.002273 0.000259 0.023856 -0.075653 0.031481 19 20 1 C 0.000603 -0.000902 2 H -0.000074 0.000078 3 H -0.000385 0.000153 4 H 0.000655 -0.000551 5 C -0.006671 0.007715 6 H -0.001157 0.002329 7 C 0.004968 -0.001500 8 H 0.001159 -0.000868 9 H 0.000262 0.001040 10 C -0.021572 0.002536 11 H -0.002094 -0.000560 12 C 0.002468 -0.000695 13 H -0.001693 0.000147 14 H 0.009528 -0.002273 15 H -0.001856 0.000259 16 O -0.026968 0.023856 17 O 0.023870 -0.075653 18 H -0.003678 0.031481 19 O 0.292800 -0.074991 20 O -0.074991 0.426263 Mulliken charges and spin densities: 1 2 1 C -1.178388 0.010920 2 H 0.248624 -0.000669 3 H 0.273195 -0.000279 4 H 0.243487 0.002709 5 C 0.588079 -0.019928 6 H 0.411144 0.001027 7 C -0.576705 0.020250 8 H 0.249105 0.002679 9 H 0.333599 -0.001252 10 C 0.587879 -0.019953 11 H 0.411180 0.001027 12 C -1.178296 0.010932 13 H 0.248629 -0.000670 14 H 0.243479 0.002711 15 H 0.273173 -0.000277 16 O -0.334587 0.194768 17 O -0.431797 0.337634 18 H 0.353974 -0.074668 19 O -0.334122 0.195174 20 O -0.431651 0.337864 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.413082 0.012681 5 C 0.999223 -0.018901 7 C 0.005999 0.021677 10 C 0.999059 -0.018926 12 C -0.413016 0.012696 16 O -0.334587 0.194768 17 O -0.077823 0.262966 19 O -0.334122 0.195174 20 O -0.431651 0.337864 APT charges: 1 1 C -2.597453 2 H 0.596536 3 H 0.747708 4 H 0.765636 5 C 0.280877 6 H 0.664521 7 C -1.349790 8 H 0.589810 9 H 0.726812 10 C 0.280788 11 H 0.664575 12 C -2.597445 13 H 0.596540 14 H 0.765604 15 H 0.747719 16 O -0.164314 17 O -0.546625 18 H 0.538878 19 O -0.163730 20 O -0.546644 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.487573 5 C 0.945398 7 C -0.033169 10 C 0.945363 12 C -0.487583 16 O -0.164314 17 O -0.007747 19 O -0.163730 20 O -0.546644 Electronic spatial extent (au): = 1338.3551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= -4.6362 Z= -1.3853 Tot= 4.8387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2827 YY= -57.2393 ZZ= -54.6666 XY= -0.0022 XZ= 0.0002 YZ= -0.4544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7802 YY= -2.1764 ZZ= 0.3962 XY= -0.0022 XZ= 0.0002 YZ= -0.4544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0120 YYY= 7.2921 ZZZ= 1.6839 XYY= -0.0094 XXY= -7.4405 XXZ= -2.2595 XZZ= -0.0024 YZZ= 2.1973 YYZ= -1.1406 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -959.7585 YYYY= -600.6609 ZZZZ= -112.9432 XXXY= -0.0018 XXXZ= -0.0030 YYYX= -0.0091 YYYZ= 3.3787 ZZZX= 0.0002 ZZZY= -2.8757 XXYY= -279.4735 XXZZ= -186.2130 YYZZ= -116.1272 XXYZ= -0.6814 YYXZ= 0.0021 ZZXY= -0.0004 N-N= 5.124007080395D+02 E-N=-2.191382224961D+03 KE= 4.946539939503D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.238 0.003 103.713 -0.004 -6.960 84.682 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00845 9.50142 3.39034 3.16933 2 H(1) -0.00014 -0.60630 -0.21634 -0.20224 3 H(1) 0.00014 0.62835 0.22421 0.20960 4 H(1) -0.00020 -0.88894 -0.31719 -0.29652 5 C(13) -0.00707 -7.95021 -2.83683 -2.65190 6 H(1) -0.00013 -0.60049 -0.21427 -0.20030 7 C(13) -0.00606 -6.81804 -2.43285 -2.27425 8 H(1) -0.00039 -1.74379 -0.62223 -0.58166 9 H(1) -0.00093 -4.17804 -1.49083 -1.39364 10 C(13) -0.00708 -7.96218 -2.84110 -2.65590 11 H(1) -0.00013 -0.59907 -0.21376 -0.19983 12 C(13) 0.00846 9.51133 3.39388 3.17264 13 H(1) -0.00014 -0.60710 -0.21663 -0.20251 14 H(1) -0.00020 -0.89079 -0.31785 -0.29713 15 H(1) 0.00014 0.63173 0.22542 0.21072 16 O(17) 0.02890 -17.51799 -6.25085 -5.84337 17 O(17) -0.01087 6.59048 2.35165 2.19835 18 H(1) -0.02689 -120.18269 -42.88417 -40.08863 19 O(17) 0.02894 -17.54485 -6.26044 -5.85233 20 O(17) -0.01086 6.58511 2.34973 2.19656 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004929 0.004205 -0.009135 2 Atom -0.000814 0.002548 -0.001734 3 Atom -0.000704 0.002399 -0.001695 4 Atom 0.003125 0.000346 -0.003471 5 Atom 0.002134 0.004795 -0.006929 6 Atom -0.004191 0.002190 0.002001 7 Atom 0.030378 -0.009246 -0.021132 8 Atom -0.002146 0.004265 -0.002119 9 Atom -0.001579 0.004617 -0.003037 10 Atom 0.002134 0.004799 -0.006933 11 Atom -0.004200 0.002190 0.002010 12 Atom 0.004928 0.004218 -0.009145 13 Atom -0.000818 0.002554 -0.001736 14 Atom 0.003129 0.000346 -0.003475 15 Atom -0.000706 0.002401 -0.001695 16 Atom 1.011930 -0.514724 -0.497207 17 Atom 1.515211 -0.778129 -0.737083 18 Atom 0.179171 -0.084663 -0.094508 19 Atom 1.013747 -0.515657 -0.498090 20 Atom 1.516437 -0.778751 -0.737685 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.012962 0.000846 -0.000392 2 Atom -0.003460 0.001393 -0.002250 3 Atom -0.001976 -0.000408 0.001553 4 Atom -0.003980 -0.001421 0.000789 5 Atom -0.001382 0.001083 0.005958 6 Atom -0.001649 -0.001649 0.008168 7 Atom -0.000025 0.000000 0.002705 8 Atom -0.000005 0.000002 -0.003482 9 Atom -0.000002 0.000000 0.003183 10 Atom 0.001373 -0.001087 0.005967 11 Atom 0.001646 0.001644 0.008178 12 Atom 0.012979 -0.000845 -0.000390 13 Atom 0.003463 -0.001393 -0.002253 14 Atom 0.003985 0.001423 0.000791 15 Atom 0.001977 0.000408 0.001556 16 Atom 0.038602 -0.220613 0.023247 17 Atom 0.138939 -0.274453 -0.008939 18 Atom 0.000045 -0.000057 -0.005561 19 Atom -0.038766 0.221025 0.023222 20 Atom -0.139191 0.274581 -0.008913 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -1.244 -0.444 -0.415 -0.2547 -0.2176 0.9422 1 C(13) Bbb -0.0083 -1.113 -0.397 -0.371 0.6491 0.6837 0.3334 Bcc 0.0176 2.357 0.841 0.786 0.7168 -0.6965 0.0329 Baa -0.0030 -1.590 -0.567 -0.530 0.8396 0.5417 0.0398 2 H(1) Bbb -0.0027 -1.430 -0.510 -0.477 -0.2143 0.2630 0.9407 Bcc 0.0057 3.020 1.078 1.007 -0.4991 0.7984 -0.3370 Baa -0.0023 -1.222 -0.436 -0.408 -0.2844 -0.4073 0.8679 3 H(1) Bbb -0.0015 -0.812 -0.290 -0.271 0.8684 0.2741 0.4132 Bcc 0.0038 2.034 0.726 0.678 -0.4062 0.8712 0.2758 Baa -0.0038 -2.009 -0.717 -0.670 0.2114 0.0172 0.9772 4 H(1) Bbb -0.0025 -1.310 -0.468 -0.437 0.5525 0.8226 -0.1341 Bcc 0.0062 3.319 1.184 1.107 0.8062 -0.5683 -0.1644 Baa -0.0096 -1.292 -0.461 -0.431 -0.1297 -0.3892 0.9120 5 C(13) Bbb 0.0022 0.294 0.105 0.098 0.9780 0.1015 0.1825 Bcc 0.0074 0.997 0.356 0.333 -0.1636 0.9155 0.3675 Baa -0.0061 -3.240 -1.156 -1.081 0.0085 -0.7021 0.7120 6 H(1) Bbb -0.0046 -2.432 -0.868 -0.811 0.9878 0.1166 0.1031 Bcc 0.0106 5.672 2.024 1.892 -0.1554 0.7025 0.6946 Baa -0.0217 -2.914 -1.040 -0.972 -0.0001 -0.2119 0.9773 7 C(13) Bbb -0.0087 -1.162 -0.415 -0.388 0.0006 0.9773 0.2119 Bcc 0.0304 4.076 1.455 1.360 1.0000 -0.0006 0.0000 Baa -0.0037 -1.948 -0.695 -0.650 0.0002 0.4026 0.9154 8 H(1) Bbb -0.0021 -1.145 -0.408 -0.382 1.0000 0.0005 -0.0005 Bcc 0.0058 3.093 1.103 1.032 -0.0007 0.9154 -0.4026 Baa -0.0042 -2.235 -0.797 -0.745 -0.0002 -0.3400 0.9404 9 H(1) Bbb -0.0016 -0.843 -0.301 -0.281 1.0000 0.0001 0.0002 Bcc 0.0058 3.077 1.098 1.026 -0.0002 0.9404 0.3400 Baa -0.0096 -1.293 -0.461 -0.431 0.1296 -0.3893 0.9119 10 C(13) Bbb 0.0022 0.295 0.105 0.098 0.9783 -0.0997 -0.1816 Bcc 0.0074 0.998 0.356 0.333 0.1616 0.9157 0.3680 Baa -0.0061 -3.243 -1.157 -1.082 -0.0074 -0.7024 0.7117 11 H(1) Bbb -0.0046 -2.435 -0.869 -0.812 0.9879 -0.1154 -0.1036 Bcc 0.0106 5.679 2.026 1.894 0.1549 0.7023 0.6948 Baa -0.0093 -1.246 -0.445 -0.416 0.2549 -0.2178 0.9421 12 C(13) Bbb -0.0083 -1.114 -0.397 -0.372 -0.6492 0.6835 0.3337 Bcc 0.0176 2.360 0.842 0.787 0.7166 0.6967 -0.0328 Baa -0.0030 -1.592 -0.568 -0.531 0.8399 -0.5413 -0.0396 13 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.2140 0.2632 0.9407 Bcc 0.0057 3.023 1.079 1.009 0.4988 0.7986 -0.3369 Baa -0.0038 -2.011 -0.718 -0.671 -0.2113 0.0169 0.9773 14 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 -0.5526 0.8226 -0.1337 Bcc 0.0062 3.323 1.186 1.109 0.8062 0.5683 0.1645 Baa -0.0023 -1.223 -0.436 -0.408 0.2850 -0.4077 0.8675 15 H(1) Bbb -0.0015 -0.813 -0.290 -0.271 0.8683 -0.2734 -0.4138 Bcc 0.0038 2.036 0.726 0.679 0.4059 0.8712 0.2760 Baa -0.5514 39.898 14.237 13.309 0.1245 -0.6214 0.7735 16 O(17) Bbb -0.4929 35.667 12.727 11.897 0.0705 0.7831 0.6178 Bcc 1.0443 -75.565 -26.963 -25.206 0.9897 0.0224 -0.1413 Baa -0.7894 57.124 20.383 19.054 -0.0987 0.9282 -0.3588 17 O(17) Bbb -0.7670 55.500 19.804 18.513 0.0890 0.3673 0.9258 Bcc 1.5565 -112.624 -40.187 -37.567 0.9911 0.0594 -0.1188 Baa -0.0970 -51.761 -18.470 -17.266 0.0001 0.4106 0.9118 18 H(1) Bbb -0.0822 -43.836 -15.642 -14.622 -0.0002 0.9118 -0.4106 Bcc 0.1792 95.597 34.111 31.888 1.0000 0.0002 -0.0002 Baa -0.5523 39.967 14.261 13.331 -0.1246 -0.6214 0.7735 19 O(17) Bbb -0.4939 35.735 12.751 11.920 -0.0704 0.7832 0.6178 Bcc 1.0462 -75.701 -27.012 -25.251 0.9897 -0.0225 0.1413 Baa -0.7901 57.173 20.401 19.071 0.0988 0.9278 -0.3598 20 O(17) Bbb -0.7676 55.542 19.819 18.527 -0.0888 0.3683 0.9255 Bcc 1.5577 -112.714 -40.219 -37.597 0.9911 -0.0595 0.1188 --------------------------------------------------------------------------------- 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 -0.001101473 0.000302920 -0.000479866 2 1 -0.000751796 0.001127426 -0.003571876 3 1 -0.000565809 0.003418867 0.002118012 4 1 -0.003514495 -0.001850102 0.000691245 5 6 -0.000281062 0.004247903 0.003628545 6 1 -0.000523686 -0.001257147 0.002978906 7 6 -0.000007245 0.000717191 -0.000941077 8 1 0.000001911 0.001250473 -0.003239237 9 1 0.000001171 0.003412684 0.001867361 10 6 0.000285298 0.004235115 0.003615880 11 1 0.000521677 -0.001254333 0.002977971 12 6 0.001104245 0.000310849 -0.000480145 13 1 0.000749644 0.001128101 -0.003570407 14 1 0.003513061 -0.001850702 0.000690202 15 1 0.000568825 0.003419856 0.002120400 16 8 -0.003042960 0.008419658 -0.013962017 17 8 -0.004242215 -0.015983344 0.010262574 18 1 0.000073956 -0.002220607 -0.001013742 19 8 0.003025065 0.008290548 -0.013859436 20 8 0.004185889 -0.015865357 0.010166707 ------------------------------------------------------------------- Cartesian Forces: Max 0.015983344 RMS 0.005020917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019781121 RMS 0.003774502 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 --- -0.11387 0.00095 0.00212 0.00237 0.00352 Eigenvalues --- 0.00974 0.01828 0.03049 0.03259 0.03437 Eigenvalues --- 0.03635 0.03765 0.03911 0.04390 0.04406 Eigenvalues --- 0.04444 0.04462 0.05612 0.06687 0.07341 Eigenvalues --- 0.07384 0.08234 0.09508 0.11576 0.12205 Eigenvalues --- 0.12278 0.12624 0.13636 0.14515 0.14820 Eigenvalues --- 0.16609 0.16722 0.18221 0.19074 0.21789 Eigenvalues --- 0.23605 0.24478 0.24533 0.26427 0.27982 Eigenvalues --- 0.28787 0.29765 0.30976 0.32376 0.32866 Eigenvalues --- 0.33025 0.33050 0.33222 0.33266 0.33344 Eigenvalues --- 0.33544 0.33811 0.33836 0.42713 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R13 1 0.67354 -0.67347 0.19370 -0.19354 0.04390 R7 A34 A32 D45 D43 1 -0.04386 0.03765 -0.03764 0.03437 0.03427 RFO step: Lambda0=2.115117366D-09 Lambda=-4.26359050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02184772 RMS(Int)= 0.00016407 Iteration 2 RMS(Cart)= 0.00020970 RMS(Int)= 0.00003544 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07063 -0.00376 0.00000 -0.01067 -0.01067 2.05996 R2 2.07118 -0.00403 0.00000 -0.01197 -0.01197 2.05922 R3 2.06760 -0.00401 0.00000 -0.01145 -0.01145 2.05615 R4 2.88575 -0.00673 0.00000 -0.01978 -0.01978 2.86597 R5 2.06805 -0.00323 0.00000 -0.00819 -0.00819 2.05987 R6 2.89934 -0.00771 0.00000 -0.02219 -0.02221 2.87714 R7 2.75866 -0.00956 0.00000 -0.03120 -0.03120 2.72746 R8 2.07462 -0.00345 0.00000 -0.00958 -0.00958 2.06505 R9 2.07656 -0.00389 0.00000 -0.01205 -0.01205 2.06451 R10 2.89935 -0.00772 0.00000 -0.02220 -0.02222 2.87713 R11 2.06805 -0.00323 0.00000 -0.00818 -0.00818 2.05987 R12 2.88576 -0.00673 0.00000 -0.01978 -0.01978 2.86597 R13 2.75874 -0.00956 0.00000 -0.03129 -0.03129 2.72745 R14 2.07063 -0.00376 0.00000 -0.01067 -0.01067 2.05996 R15 2.06760 -0.00401 0.00000 -0.01145 -0.01145 2.05615 R16 2.07118 -0.00403 0.00000 -0.01197 -0.01197 2.05922 R17 2.60852 -0.01978 0.00000 -0.05435 -0.05434 2.55418 R18 2.26013 -0.00682 0.00000 -0.02858 -0.02856 2.23157 R19 2.26013 -0.00675 0.00000 -0.02848 -0.02846 2.23167 R20 2.60782 -0.01964 0.00000 -0.05355 -0.05355 2.55427 A1 1.89154 0.00050 0.00000 0.00063 0.00061 1.89216 A2 1.89320 0.00060 0.00000 0.00277 0.00277 1.89597 A3 1.93454 -0.00075 0.00000 -0.00542 -0.00543 1.92911 A4 1.89472 0.00049 0.00000 0.00243 0.00243 1.89716 A5 1.92381 -0.00050 0.00000 -0.00218 -0.00219 1.92162 A6 1.92505 -0.00028 0.00000 0.00198 0.00199 1.92704 A7 1.93280 0.00052 0.00000 0.00093 0.00086 1.93365 A8 1.96962 -0.00125 0.00000 -0.00634 -0.00630 1.96332 A9 1.86556 0.00049 0.00000 0.00766 0.00770 1.87326 A10 1.94029 0.00019 0.00000 -0.00595 -0.00598 1.93431 A11 1.85179 -0.00006 0.00000 0.00366 0.00366 1.85545 A12 1.89803 0.00019 0.00000 0.00128 0.00123 1.89926 A13 1.90273 0.00035 0.00000 0.00022 0.00024 1.90297 A14 1.89186 0.00037 0.00000 0.00367 0.00373 1.89559 A15 2.00333 -0.00133 0.00000 -0.00951 -0.00968 1.99365 A16 1.86673 -0.00004 0.00000 0.00243 0.00240 1.86914 A17 1.90269 0.00034 0.00000 0.00025 0.00027 1.90296 A18 1.89178 0.00038 0.00000 0.00375 0.00381 1.89559 A19 1.94029 0.00019 0.00000 -0.00595 -0.00598 1.93431 A20 1.96962 -0.00123 0.00000 -0.00634 -0.00630 1.96332 A21 1.89803 0.00017 0.00000 0.00127 0.00122 1.89925 A22 1.93282 0.00052 0.00000 0.00090 0.00082 1.93365 A23 1.85175 -0.00006 0.00000 0.00372 0.00372 1.85546 A24 1.86558 0.00049 0.00000 0.00766 0.00769 1.87327 A25 1.93454 -0.00075 0.00000 -0.00541 -0.00542 1.92912 A26 1.92506 -0.00028 0.00000 0.00198 0.00198 1.92703 A27 1.92380 -0.00050 0.00000 -0.00217 -0.00218 1.92162 A28 1.89322 0.00060 0.00000 0.00275 0.00275 1.89597 A29 1.89155 0.00050 0.00000 0.00062 0.00060 1.89216 A30 1.89471 0.00049 0.00000 0.00244 0.00244 1.89715 A31 1.94459 -0.00329 0.00000 0.00390 0.00388 1.94847 A32 1.79053 0.00009 0.00000 0.00981 0.00972 1.80026 A33 1.94475 -0.00330 0.00000 0.00373 0.00371 1.94846 A34 1.79077 0.00006 0.00000 0.00954 0.00945 1.80023 A35 2.89507 0.00066 0.00000 0.00637 0.00627 2.90134 A36 3.15273 -0.00136 0.00000 -0.05521 -0.05520 3.09753 D1 3.06010 0.00033 0.00000 0.00833 0.00833 3.06843 D2 -1.03523 0.00004 0.00000 -0.00368 -0.00366 -1.03889 D3 1.05049 -0.00014 0.00000 -0.00079 -0.00083 1.04966 D4 -1.12894 0.00015 0.00000 0.00419 0.00421 -1.12474 D5 1.05891 -0.00014 0.00000 -0.00781 -0.00779 1.05112 D6 -3.13856 -0.00032 0.00000 -0.00493 -0.00495 3.13967 D7 0.96308 0.00026 0.00000 0.00708 0.00709 0.97017 D8 -3.13225 -0.00004 0.00000 -0.00492 -0.00490 -3.13715 D9 -1.04654 -0.00021 0.00000 -0.00204 -0.00206 -1.04860 D10 1.02069 0.00023 0.00000 0.00732 0.00732 1.02801 D11 -1.00538 -0.00011 0.00000 0.00230 0.00228 -1.00310 D12 -3.12275 0.00001 0.00000 0.00111 0.00110 -3.12165 D13 -3.07870 0.00012 0.00000 -0.00101 -0.00097 -3.07967 D14 1.17841 -0.00023 0.00000 -0.00603 -0.00601 1.17240 D15 -0.93896 -0.00010 0.00000 -0.00722 -0.00719 -0.94615 D16 -1.04617 0.00026 0.00000 0.00081 0.00079 -1.04538 D17 -3.07224 -0.00009 0.00000 -0.00421 -0.00425 -3.07649 D18 1.09358 0.00004 0.00000 -0.00540 -0.00543 1.08815 D19 2.21980 0.00036 0.00000 -0.00326 -0.00323 2.21657 D20 0.15648 -0.00046 0.00000 -0.00992 -0.00991 0.14657 D21 -1.93206 -0.00074 0.00000 -0.00561 -0.00553 -1.93759 D22 0.93890 0.00010 0.00000 0.00721 0.00719 0.94609 D23 3.12273 -0.00002 0.00000 -0.00116 -0.00115 3.12158 D24 -1.09358 -0.00005 0.00000 0.00533 0.00536 -1.08821 D25 3.07866 -0.00012 0.00000 0.00099 0.00095 3.07961 D26 -1.02069 -0.00023 0.00000 -0.00738 -0.00738 -1.02808 D27 1.04619 -0.00027 0.00000 -0.00089 -0.00087 1.04531 D28 -1.17851 0.00023 0.00000 0.00606 0.00605 -1.17246 D29 1.00532 0.00011 0.00000 -0.00231 -0.00229 1.00303 D30 3.07220 0.00008 0.00000 0.00419 0.00422 3.07643 D31 1.03493 -0.00005 0.00000 0.00379 0.00377 1.03870 D32 3.13197 0.00003 0.00000 0.00502 0.00500 3.13697 D33 -1.05922 0.00014 0.00000 0.00792 0.00790 -1.05132 D34 -3.06039 -0.00033 0.00000 -0.00824 -0.00824 -3.06863 D35 -0.96334 -0.00025 0.00000 -0.00701 -0.00702 -0.97036 D36 1.12866 -0.00015 0.00000 -0.00411 -0.00412 1.12454 D37 -1.05080 0.00014 0.00000 0.00092 0.00096 -1.04985 D38 1.04624 0.00022 0.00000 0.00215 0.00218 1.04842 D39 3.13824 0.00032 0.00000 0.00506 0.00508 -3.13987 D40 1.93210 0.00073 0.00000 0.00563 0.00555 1.93765 D41 -0.15641 0.00045 0.00000 0.00992 0.00990 -0.14651 D42 -2.21974 -0.00036 0.00000 0.00327 0.00324 -2.21650 D43 1.55236 0.00011 0.00000 -0.02280 -0.02285 1.52951 D44 -0.00018 0.00000 0.00000 0.00012 0.00012 -0.00006 D45 -1.55213 -0.00011 0.00000 0.02266 0.02271 -1.52942 Item Value Threshold Converged? Maximum Force 0.019781 0.000450 NO RMS Force 0.003775 0.000300 NO Maximum Displacement 0.068545 0.001800 NO RMS Displacement 0.021893 0.001200 NO Predicted change in Energy=-2.171000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526419 -1.304490 0.010632 2 1 0 2.556292 -1.583432 1.063999 3 1 0 2.536185 -2.215565 -0.587091 4 1 0 3.418141 -0.725678 -0.221105 5 6 0 1.278551 -0.496882 -0.290524 6 1 0 1.280507 -0.153007 -1.324895 7 6 0 0.000022 -1.261699 0.023273 8 1 0 0.000021 -1.537209 1.080747 9 1 0 0.000030 -2.191240 -0.550745 10 6 0 -1.278518 -0.496903 -0.290523 11 1 0 -1.280450 -0.152974 -1.324876 12 6 0 -2.526375 -1.304563 0.010540 13 1 0 -2.556190 -1.583739 1.063847 14 1 0 -3.418102 -0.725689 -0.221019 15 1 0 -2.536187 -2.215505 -0.587385 16 8 0 1.325249 0.688945 0.530927 17 8 0 1.172081 1.811844 -0.205617 18 1 0 -0.000022 1.950754 -0.243001 19 8 0 -1.325264 0.688870 0.530992 20 8 0 -1.172176 1.811856 -0.205526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090084 0.000000 3 H 1.089691 1.768076 0.000000 4 H 1.088068 1.769185 1.769620 0.000000 5 C 1.516608 2.155909 2.150224 2.152907 0.000000 6 H 2.159130 3.062769 2.524921 2.473011 1.090035 7 C 2.526791 2.778693 2.777503 3.468512 1.522515 8 H 2.753542 2.556744 3.110302 3.746591 2.144133 9 H 2.735711 3.084040 2.536531 3.733633 2.138499 10 C 3.901338 4.209637 4.194485 4.702740 2.557069 11 H 4.195453 4.740625 4.400604 4.860356 2.781483 12 C 5.052794 5.198177 5.178474 5.977126 3.901340 13 H 5.198092 5.112482 5.390462 6.170899 4.209610 14 H 5.977123 6.170930 6.148761 6.836242 4.702737 15 H 5.178567 5.390726 5.072371 6.148802 4.194523 16 O 2.384806 2.638813 3.339537 2.635699 1.443311 17 O 3.404781 3.880189 4.269230 3.388812 2.312739 18 H 4.128419 4.553401 4.889678 4.341383 2.761870 19 O 4.368034 4.529231 4.959500 5.006644 2.976701 20 O 4.841275 5.200111 5.487955 5.245030 3.368021 6 7 8 9 10 6 H 0.000000 7 C 2.164809 0.000000 8 H 3.056595 1.092775 0.000000 9 H 2.528501 1.092494 1.757704 0.000000 10 C 2.781510 1.522513 2.144127 2.138499 0.000000 11 H 2.560957 2.164807 3.056589 2.528525 1.090036 12 C 4.195452 2.526793 2.753569 2.735682 1.516608 13 H 4.740604 2.778619 2.556690 3.083865 2.155917 14 H 4.860394 3.468509 3.746561 3.733655 2.152903 15 H 4.400564 2.777590 3.110482 2.536598 2.150221 16 O 2.038371 2.412250 2.648452 3.349878 2.976679 17 O 2.263886 3.297390 3.774204 4.185391 3.367931 18 H 2.689992 3.223469 3.730710 4.153410 2.761853 19 O 3.308038 2.412236 2.648403 3.349865 1.443305 20 O 3.336065 3.297445 3.774226 4.185454 2.312770 11 12 13 14 15 11 H 0.000000 12 C 2.159126 0.000000 13 H 3.062777 1.090084 0.000000 14 H 2.473066 1.088068 1.769187 0.000000 15 H 2.524837 1.089691 1.768077 1.769618 0.000000 16 O 3.307945 4.368052 4.529312 5.006594 4.959550 17 O 3.335890 4.841208 5.200147 5.244911 5.487854 18 H 2.689911 4.128417 4.553514 4.341325 4.889626 19 O 2.038371 2.384809 2.638914 2.635615 3.339535 20 O 2.263896 3.404792 3.880319 3.388740 4.269190 16 17 18 19 20 16 O 0.000000 17 O 1.351614 0.000000 18 H 1.986823 1.180897 0.000000 19 O 2.650513 2.835559 1.986878 0.000000 20 O 2.835564 2.344257 1.180950 1.351663 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 2.526417 -1.300239 0.012638 2 1 0 2.556294 -1.576048 1.066829 3 1 0 2.536178 -2.213087 -0.582373 4 1 0 3.418139 -0.722121 -0.220822 5 6 0 1.278550 -0.493528 -0.290913 6 1 0 1.280502 -0.152730 -1.326302 7 6 0 0.000020 -1.257405 0.025162 8 1 0 0.000022 -1.529770 1.083451 9 1 0 0.000024 -2.188649 -0.546090 10 6 0 -1.278519 -0.493543 -0.290902 11 1 0 -1.280455 -0.152691 -1.326273 12 6 0 -2.526377 -1.300302 0.012567 13 1 0 -2.556188 -1.576345 1.066699 14 1 0 -3.418103 -0.722117 -0.220710 15 1 0 -2.536193 -2.213017 -0.582648 16 8 0 1.325253 0.694737 0.527007 17 8 0 1.172085 1.815441 -0.212871 18 1 0 -0.000018 1.954241 -0.250664 19 8 0 -1.325260 0.694668 0.527084 20 8 0 -1.172172 1.815459 -0.212771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1698505 1.3805953 0.9058054 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.1629090381 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.1509682187 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000567 0.000000 0.000002 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.842900870 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 0.000097718 -0.000048716 -0.000037485 2 1 -0.000011416 -0.000006961 0.000009335 3 1 -0.000006307 -0.000025704 0.000003365 4 1 0.000020182 0.000010669 -0.000002224 5 6 0.000075835 -0.000145404 -0.000011667 6 1 -0.000033733 -0.000061867 -0.000027373 7 6 0.000000008 -0.000245601 -0.000094890 8 1 0.000000227 0.000029195 0.000009547 9 1 0.000000069 0.000000811 -0.000035448 10 6 -0.000076721 -0.000143931 -0.000013002 11 1 0.000033321 -0.000061669 -0.000027281 12 6 -0.000097676 -0.000049293 -0.000037989 13 1 0.000011057 -0.000006366 0.000009509 14 1 -0.000020141 0.000010528 -0.000002748 15 1 0.000006607 -0.000026160 0.000003872 16 8 0.000477656 -0.001058937 0.000945966 17 8 0.000046255 0.001406487 -0.000730791 18 1 -0.000002576 0.000075312 -0.000176581 19 8 -0.000471281 -0.001025792 0.000927196 20 8 -0.000049085 0.001373399 -0.000711310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406487 RMS 0.000397717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681323 RMS 0.000255518 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 --- -0.11386 0.00095 0.00212 0.00237 0.00353 Eigenvalues --- 0.00967 0.01746 0.03049 0.03270 0.03437 Eigenvalues --- 0.03610 0.03765 0.03910 0.04390 0.04405 Eigenvalues --- 0.04444 0.04456 0.05612 0.06686 0.07337 Eigenvalues --- 0.07384 0.08234 0.09508 0.11576 0.12205 Eigenvalues --- 0.12278 0.12626 0.13635 0.14514 0.14820 Eigenvalues --- 0.16612 0.16722 0.18220 0.19074 0.21929 Eigenvalues --- 0.23604 0.24477 0.24582 0.26490 0.27982 Eigenvalues --- 0.29244 0.29765 0.31056 0.32376 0.32861 Eigenvalues --- 0.33025 0.33052 0.33222 0.33261 0.33344 Eigenvalues --- 0.33610 0.33811 0.33839 0.44352 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.67354 -0.67352 0.19414 -0.19411 -0.04500 R13 A34 A32 D45 D43 1 0.04499 0.03648 -0.03645 0.03088 0.03076 RFO step: Lambda0=2.996785320D-10 Lambda=-2.46770229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407984 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05996 0.00001 0.00000 0.00003 0.00003 2.05999 R2 2.05922 0.00002 0.00000 -0.00001 -0.00001 2.05921 R3 2.05615 0.00002 0.00000 0.00000 0.00000 2.05615 R4 2.86597 0.00011 0.00000 0.00046 0.00046 2.86643 R5 2.05987 0.00001 0.00000 0.00004 0.00004 2.05991 R6 2.87714 0.00029 0.00000 0.00089 0.00089 2.87802 R7 2.72746 0.00039 0.00000 0.00041 0.00041 2.72787 R8 2.06505 0.00000 0.00000 -0.00004 -0.00004 2.06501 R9 2.06451 0.00002 0.00000 0.00004 0.00004 2.06456 R10 2.87713 0.00029 0.00000 0.00089 0.00089 2.87802 R11 2.05987 0.00001 0.00000 0.00004 0.00004 2.05991 R12 2.86597 0.00011 0.00000 0.00046 0.00046 2.86643 R13 2.72745 0.00039 0.00000 0.00042 0.00042 2.72787 R14 2.05996 0.00001 0.00000 0.00003 0.00003 2.05999 R15 2.05615 0.00002 0.00000 0.00000 0.00000 2.05615 R16 2.05922 0.00002 0.00000 -0.00001 -0.00001 2.05921 R17 2.55418 0.00168 0.00000 0.00433 0.00433 2.55851 R18 2.23157 0.00037 0.00000 0.00077 0.00077 2.23234 R19 2.23167 0.00037 0.00000 0.00066 0.00066 2.23233 R20 2.55427 0.00165 0.00000 0.00422 0.00422 2.55849 A1 1.89216 0.00000 0.00000 -0.00017 -0.00017 1.89198 A2 1.89597 0.00000 0.00000 0.00009 0.00009 1.89605 A3 1.92911 -0.00002 0.00000 -0.00018 -0.00018 1.92893 A4 1.89716 0.00000 0.00000 0.00025 0.00025 1.89741 A5 1.92162 0.00000 0.00000 -0.00007 -0.00007 1.92155 A6 1.92704 0.00001 0.00000 0.00010 0.00010 1.92714 A7 1.93365 0.00001 0.00000 -0.00030 -0.00030 1.93335 A8 1.96332 0.00004 0.00000 -0.00080 -0.00080 1.96252 A9 1.87326 -0.00004 0.00000 -0.00073 -0.00073 1.87253 A10 1.93431 -0.00009 0.00000 -0.00081 -0.00081 1.93350 A11 1.85545 0.00002 0.00000 0.00073 0.00073 1.85618 A12 1.89926 0.00008 0.00000 0.00206 0.00206 1.90132 A13 1.90297 -0.00002 0.00000 -0.00018 -0.00018 1.90278 A14 1.89559 -0.00004 0.00000 -0.00122 -0.00122 1.89437 A15 1.99365 0.00009 0.00000 0.00235 0.00234 1.99600 A16 1.86914 0.00003 0.00000 0.00035 0.00035 1.86948 A17 1.90296 -0.00002 0.00000 -0.00018 -0.00018 1.90279 A18 1.89559 -0.00004 0.00000 -0.00122 -0.00122 1.89437 A19 1.93431 -0.00009 0.00000 -0.00081 -0.00081 1.93350 A20 1.96332 0.00004 0.00000 -0.00080 -0.00080 1.96252 A21 1.89925 0.00008 0.00000 0.00207 0.00207 1.90132 A22 1.93365 0.00001 0.00000 -0.00029 -0.00029 1.93335 A23 1.85546 0.00001 0.00000 0.00072 0.00072 1.85618 A24 1.87327 -0.00004 0.00000 -0.00074 -0.00074 1.87253 A25 1.92912 -0.00002 0.00000 -0.00020 -0.00020 1.92893 A26 1.92703 0.00001 0.00000 0.00010 0.00010 1.92714 A27 1.92162 0.00000 0.00000 -0.00007 -0.00007 1.92155 A28 1.89597 0.00000 0.00000 0.00008 0.00008 1.89605 A29 1.89216 0.00000 0.00000 -0.00017 -0.00017 1.89198 A30 1.89715 0.00000 0.00000 0.00025 0.00025 1.89741 A31 1.94847 0.00021 0.00000 -0.00005 -0.00005 1.94842 A32 1.80026 0.00005 0.00000 0.00203 0.00202 1.80228 A33 1.94846 0.00021 0.00000 -0.00004 -0.00005 1.94842 A34 1.80023 0.00005 0.00000 0.00206 0.00206 1.80228 A35 2.90134 -0.00004 0.00000 0.00875 0.00875 2.91009 A36 3.09753 0.00000 0.00000 -0.00290 -0.00291 3.09462 D1 3.06843 0.00003 0.00000 0.00042 0.00042 3.06885 D2 -1.03889 -0.00005 0.00000 -0.00147 -0.00147 -1.04036 D3 1.04966 0.00003 0.00000 0.00012 0.00012 1.04978 D4 -1.12474 0.00002 0.00000 0.00004 0.00004 -1.12470 D5 1.05112 -0.00007 0.00000 -0.00185 -0.00185 1.04927 D6 3.13967 0.00002 0.00000 -0.00026 -0.00026 3.13942 D7 0.97017 0.00003 0.00000 0.00037 0.00037 0.97054 D8 -3.13715 -0.00006 0.00000 -0.00152 -0.00152 -3.13867 D9 -1.04860 0.00003 0.00000 0.00007 0.00007 -1.04853 D10 1.02801 0.00002 0.00000 0.00353 0.00353 1.03155 D11 -1.00310 0.00002 0.00000 0.00389 0.00389 -0.99921 D12 -3.12165 0.00004 0.00000 0.00479 0.00479 -3.11686 D13 -3.07967 -0.00001 0.00000 0.00192 0.00192 -3.07775 D14 1.17240 -0.00001 0.00000 0.00228 0.00228 1.17468 D15 -0.94615 0.00001 0.00000 0.00318 0.00318 -0.94297 D16 -1.04538 0.00000 0.00000 0.00358 0.00358 -1.04180 D17 -3.07649 0.00000 0.00000 0.00394 0.00393 -3.07256 D18 1.08815 0.00003 0.00000 0.00483 0.00483 1.09298 D19 2.21657 0.00005 0.00000 0.00708 0.00708 2.22365 D20 0.14657 0.00006 0.00000 0.00742 0.00742 0.15400 D21 -1.93759 0.00012 0.00000 0.00688 0.00688 -1.93071 D22 0.94609 -0.00001 0.00000 -0.00312 -0.00312 0.94296 D23 3.12158 -0.00004 0.00000 -0.00472 -0.00472 3.11686 D24 -1.08821 -0.00002 0.00000 -0.00477 -0.00477 -1.09298 D25 3.07961 0.00001 0.00000 -0.00187 -0.00187 3.07774 D26 -1.02808 -0.00002 0.00000 -0.00347 -0.00347 -1.03155 D27 1.04531 0.00000 0.00000 -0.00352 -0.00352 1.04179 D28 -1.17246 0.00001 0.00000 -0.00223 -0.00223 -1.17468 D29 1.00303 -0.00002 0.00000 -0.00383 -0.00383 0.99921 D30 3.07643 0.00000 0.00000 -0.00388 -0.00387 3.07255 D31 1.03870 0.00006 0.00000 0.00170 0.00170 1.04040 D32 3.13697 0.00006 0.00000 0.00174 0.00174 3.13871 D33 -1.05132 0.00007 0.00000 0.00208 0.00208 -1.04924 D34 -3.06863 -0.00003 0.00000 -0.00018 -0.00018 -3.06881 D35 -0.97036 -0.00003 0.00000 -0.00014 -0.00014 -0.97050 D36 1.12454 -0.00002 0.00000 0.00020 0.00020 1.12474 D37 -1.04985 -0.00003 0.00000 0.00010 0.00010 -1.04975 D38 1.04842 -0.00003 0.00000 0.00014 0.00014 1.04856 D39 -3.13987 -0.00002 0.00000 0.00048 0.00048 -3.13938 D40 1.93765 -0.00011 0.00000 -0.00694 -0.00694 1.93072 D41 -0.14651 -0.00005 0.00000 -0.00748 -0.00748 -0.15399 D42 -2.21650 -0.00005 0.00000 -0.00714 -0.00714 -2.22364 D43 1.52951 -0.00017 0.00000 -0.01081 -0.01081 1.51869 D44 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D45 -1.52942 0.00017 0.00000 0.01073 0.01073 -1.51869 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.015224 0.001800 NO RMS Displacement 0.004077 0.001200 NO Predicted change in Energy=-1.235020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526202 -1.306865 0.008872 2 1 0 2.557611 -1.585460 1.062300 3 1 0 2.531425 -2.218324 -0.588314 4 1 0 3.419202 -0.730998 -0.225254 5 6 0 1.279910 -0.495361 -0.289555 6 1 0 1.280491 -0.152329 -1.324232 7 6 0 0.000020 -1.258048 0.026152 8 1 0 0.000014 -1.531262 1.084202 9 1 0 0.000036 -2.188650 -0.546188 10 6 0 -1.279884 -0.495393 -0.289578 11 1 0 -1.280453 -0.152356 -1.324253 12 6 0 -2.526161 -1.306928 0.008823 13 1 0 -2.557599 -1.585498 1.062257 14 1 0 -3.419171 -0.731096 -0.225349 15 1 0 -2.531334 -2.218403 -0.588340 16 8 0 1.333301 0.690523 0.531785 17 8 0 1.173049 1.815353 -0.204517 18 1 0 -0.000029 1.948982 -0.243404 19 8 0 -1.333320 0.690488 0.531766 20 8 0 -1.173095 1.815317 -0.204522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090097 0.000000 3 H 1.089687 1.767973 0.000000 4 H 1.088065 1.769248 1.769773 0.000000 5 C 1.516852 2.156003 2.150383 2.153190 0.000000 6 H 2.159147 3.062750 2.524826 2.473195 1.090058 7 C 2.526713 2.778862 2.776277 3.468687 1.522985 8 H 2.754689 2.558265 3.110853 3.747791 2.144396 9 H 2.732609 3.080951 2.531913 3.730743 2.138029 10 C 3.903057 4.212148 4.193306 4.705428 2.559795 11 H 4.195323 4.741324 4.397754 4.861006 2.782753 12 C 5.052363 5.199244 5.173625 5.977778 3.903057 13 H 5.199258 5.115210 5.387302 6.173330 4.212158 14 H 5.977778 6.173322 6.144362 6.838373 4.705429 15 H 5.173610 5.387262 5.062760 6.144354 4.193296 16 O 2.384535 2.638273 3.339388 2.635301 1.443527 17 O 3.409516 3.884246 4.273527 3.395517 2.314746 18 H 4.128683 4.553973 4.888115 4.344394 2.759563 19 O 4.377071 4.538805 4.965080 5.017984 2.984925 20 O 4.845446 5.204641 5.490084 5.251032 3.371008 6 7 8 9 10 6 H 0.000000 7 C 2.164661 0.000000 8 H 3.056408 1.092756 0.000000 9 H 2.528146 1.092517 1.757933 0.000000 10 C 2.782754 1.522985 2.144397 2.138029 0.000000 11 H 2.560944 2.164662 3.056409 2.528148 1.090058 12 C 4.195323 2.526713 2.754692 2.732608 1.516852 13 H 4.741333 2.778876 2.558282 3.080972 2.156001 14 H 4.861001 3.468688 3.747802 3.730735 2.153190 15 H 4.397750 2.776263 3.110834 2.531896 2.150383 16 O 2.039114 2.414587 2.649367 3.351009 2.984924 17 O 2.266512 3.297726 3.773147 4.186256 3.371003 18 H 2.687644 3.218339 3.724868 4.148697 2.759553 19 O 3.314676 2.414588 2.649366 3.351009 1.443529 20 O 3.338482 3.297724 3.773140 4.186255 2.314740 11 12 13 14 15 11 H 0.000000 12 C 2.159147 0.000000 13 H 3.062748 1.090097 0.000000 14 H 2.473185 1.088065 1.769248 0.000000 15 H 2.524841 1.089687 1.767973 1.769774 0.000000 16 O 3.314669 4.377070 4.538807 5.017991 4.965071 17 O 3.338466 4.845442 5.204636 5.251030 5.490078 18 H 2.687628 4.128670 4.553950 4.344385 4.888107 19 O 2.039114 2.384536 2.638255 2.635317 3.339389 20 O 2.266509 3.409504 3.884214 3.395513 4.273526 16 17 18 19 20 16 O 0.000000 17 O 1.353906 0.000000 18 H 1.990579 1.181304 0.000000 19 O 2.666621 2.844173 1.990568 0.000000 20 O 2.844174 2.346144 1.181297 1.353895 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 2.526185 -1.303746 0.010934 2 1 0 2.557600 -1.578800 1.065292 3 1 0 2.531394 -2.217207 -0.583186 4 1 0 3.419189 -0.728679 -0.225133 5 6 0 1.279900 -0.493236 -0.290208 6 1 0 1.280476 -0.153684 -1.326032 7 6 0 0.000004 -1.254844 0.028071 8 1 0 0.000004 -1.524501 1.087033 9 1 0 0.000005 -2.187365 -0.541138 10 6 0 -1.279895 -0.493241 -0.290210 11 1 0 -1.280468 -0.153683 -1.326032 12 6 0 -2.526178 -1.303755 0.010928 13 1 0 -2.557610 -1.578782 1.065292 14 1 0 -3.419183 -0.728703 -0.225171 15 1 0 -2.531366 -2.217231 -0.583169 16 8 0 1.333310 0.695401 0.527140 17 8 0 1.173064 1.817751 -0.212936 18 1 0 -0.000012 1.951262 -0.252262 19 8 0 -1.333311 0.695395 0.527144 20 8 0 -1.173079 1.817741 -0.212921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1655388 1.3776232 0.9037648 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.6962162811 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.6842699946 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000001 0.000005 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 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) = -497.842910121 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 -0.000002940 0.000000649 0.000009717 2 1 0.000003368 -0.000002161 0.000007836 3 1 0.000004297 -0.000006558 -0.000006698 4 1 0.000006986 0.000005632 -0.000001278 5 6 0.000000233 -0.000024230 -0.000030394 6 1 0.000005419 0.000014603 -0.000003575 7 6 -0.000000035 0.000020730 0.000012972 8 1 -0.000000083 -0.000003226 0.000006108 9 1 0.000000009 -0.000006387 -0.000003539 10 6 -0.000000095 -0.000024492 -0.000030095 11 1 -0.000005402 0.000014582 -0.000003573 12 6 0.000002896 0.000000647 0.000009754 13 1 -0.000003304 -0.000002304 0.000007838 14 1 -0.000007031 0.000005687 -0.000001170 15 1 -0.000004366 -0.000006510 -0.000006800 16 8 -0.000157655 0.000148017 -0.000060670 17 8 0.000026012 -0.000149102 0.000058385 18 1 0.000001157 0.000015576 0.000037753 19 8 0.000156755 0.000141598 -0.000057078 20 8 -0.000026222 -0.000142751 0.000054507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157655 RMS 0.000050878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169257 RMS 0.000031458 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 --- -0.11386 0.00095 0.00212 0.00237 0.00318 Eigenvalues --- 0.01211 0.01746 0.03049 0.03343 0.03437 Eigenvalues --- 0.03627 0.03765 0.03914 0.04390 0.04406 Eigenvalues --- 0.04444 0.04460 0.05613 0.06686 0.07353 Eigenvalues --- 0.07384 0.08238 0.09508 0.11576 0.12208 Eigenvalues --- 0.12278 0.12633 0.13635 0.14516 0.14820 Eigenvalues --- 0.16620 0.16722 0.18220 0.19081 0.21966 Eigenvalues --- 0.23604 0.24477 0.24583 0.26515 0.27982 Eigenvalues --- 0.29330 0.29765 0.31154 0.32376 0.32865 Eigenvalues --- 0.33025 0.33052 0.33222 0.33267 0.33344 Eigenvalues --- 0.33617 0.33811 0.33851 0.44596 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.67357 -0.67354 0.19401 -0.19398 -0.04523 R13 A32 A34 D43 D45 1 0.04523 -0.03675 0.03675 0.03031 0.03029 RFO step: Lambda0=4.105785156D-12 Lambda=-1.88551289D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181535 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05999 0.00001 0.00000 0.00001 0.00001 2.06000 R2 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R3 2.05615 0.00001 0.00000 0.00003 0.00003 2.05617 R4 2.86643 0.00001 0.00000 -0.00004 -0.00004 2.86639 R5 2.05991 0.00001 0.00000 -0.00001 -0.00001 2.05991 R6 2.87802 -0.00004 0.00000 -0.00010 -0.00010 2.87792 R7 2.72787 0.00001 0.00000 0.00022 0.00022 2.72809 R8 2.06501 0.00001 0.00000 0.00002 0.00002 2.06503 R9 2.06456 0.00001 0.00000 0.00000 0.00000 2.06456 R10 2.87802 -0.00004 0.00000 -0.00010 -0.00010 2.87792 R11 2.05991 0.00001 0.00000 -0.00001 -0.00001 2.05991 R12 2.86643 0.00001 0.00000 -0.00004 -0.00004 2.86639 R13 2.72787 0.00001 0.00000 0.00021 0.00021 2.72809 R14 2.05999 0.00001 0.00000 0.00001 0.00001 2.06000 R15 2.05615 0.00001 0.00000 0.00003 0.00003 2.05617 R16 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R17 2.55851 -0.00017 0.00000 -0.00025 -0.00025 2.55826 R18 2.23234 -0.00006 0.00000 0.00016 0.00016 2.23250 R19 2.23233 -0.00006 0.00000 0.00017 0.00017 2.23250 R20 2.55849 -0.00016 0.00000 -0.00024 -0.00024 2.55825 A1 1.89198 0.00000 0.00000 0.00003 0.00003 1.89201 A2 1.89605 0.00000 0.00000 0.00000 0.00000 1.89605 A3 1.92893 0.00000 0.00000 0.00003 0.00003 1.92895 A4 1.89741 0.00000 0.00000 -0.00004 -0.00004 1.89737 A5 1.92155 0.00000 0.00000 0.00002 0.00002 1.92157 A6 1.92714 0.00000 0.00000 -0.00004 -0.00004 1.92710 A7 1.93335 -0.00001 0.00000 0.00009 0.00009 1.93344 A8 1.96252 -0.00001 0.00000 0.00036 0.00036 1.96289 A9 1.87253 0.00002 0.00000 0.00027 0.00027 1.87280 A10 1.93350 0.00003 0.00000 0.00005 0.00005 1.93355 A11 1.85618 0.00000 0.00000 -0.00018 -0.00018 1.85600 A12 1.90132 -0.00003 0.00000 -0.00063 -0.00063 1.90069 A13 1.90278 -0.00001 0.00000 0.00012 0.00012 1.90290 A14 1.89437 0.00001 0.00000 0.00032 0.00032 1.89469 A15 1.99600 -0.00001 0.00000 -0.00087 -0.00087 1.99512 A16 1.86948 0.00000 0.00000 0.00004 0.00004 1.86952 A17 1.90279 -0.00001 0.00000 0.00012 0.00012 1.90290 A18 1.89437 0.00001 0.00000 0.00032 0.00032 1.89470 A19 1.93350 0.00003 0.00000 0.00005 0.00005 1.93355 A20 1.96252 -0.00001 0.00000 0.00037 0.00037 1.96289 A21 1.90132 -0.00003 0.00000 -0.00064 -0.00064 1.90068 A22 1.93335 -0.00001 0.00000 0.00008 0.00008 1.93344 A23 1.85618 0.00000 0.00000 -0.00018 -0.00018 1.85600 A24 1.87253 0.00002 0.00000 0.00028 0.00028 1.87280 A25 1.92893 0.00000 0.00000 0.00003 0.00003 1.92896 A26 1.92714 0.00000 0.00000 -0.00004 -0.00004 1.92710 A27 1.92155 0.00000 0.00000 0.00002 0.00002 1.92157 A28 1.89605 0.00000 0.00000 0.00000 0.00000 1.89605 A29 1.89198 0.00000 0.00000 0.00003 0.00003 1.89202 A30 1.89741 0.00000 0.00000 -0.00004 -0.00004 1.89737 A31 1.94842 -0.00001 0.00000 -0.00004 -0.00004 1.94838 A32 1.80228 -0.00002 0.00000 -0.00100 -0.00100 1.80128 A33 1.94842 -0.00001 0.00000 -0.00004 -0.00004 1.94838 A34 1.80228 -0.00002 0.00000 -0.00102 -0.00102 1.80127 A35 2.91009 -0.00002 0.00000 -0.00311 -0.00311 2.90698 A36 3.09462 -0.00002 0.00000 0.00031 0.00031 3.09494 D1 3.06885 -0.00001 0.00000 -0.00013 -0.00013 3.06872 D2 -1.04036 0.00002 0.00000 0.00028 0.00028 -1.04009 D3 1.04978 -0.00001 0.00000 -0.00011 -0.00011 1.04967 D4 -1.12470 -0.00001 0.00000 -0.00006 -0.00006 -1.12476 D5 1.04927 0.00002 0.00000 0.00034 0.00034 1.04962 D6 3.13942 -0.00001 0.00000 -0.00004 -0.00004 3.13937 D7 0.97054 -0.00001 0.00000 -0.00012 -0.00012 0.97042 D8 -3.13867 0.00002 0.00000 0.00029 0.00029 -3.13839 D9 -1.04853 -0.00001 0.00000 -0.00010 -0.00010 -1.04863 D10 1.03155 0.00000 0.00000 -0.00202 -0.00202 1.02953 D11 -0.99921 0.00000 0.00000 -0.00231 -0.00231 -1.00152 D12 -3.11686 -0.00002 0.00000 -0.00238 -0.00238 -3.11924 D13 -3.07775 0.00000 0.00000 -0.00160 -0.00159 -3.07934 D14 1.17468 0.00000 0.00000 -0.00188 -0.00188 1.17279 D15 -0.94297 -0.00002 0.00000 -0.00196 -0.00196 -0.94493 D16 -1.04180 0.00000 0.00000 -0.00216 -0.00216 -1.04396 D17 -3.07256 -0.00001 0.00000 -0.00245 -0.00245 -3.07501 D18 1.09298 -0.00003 0.00000 -0.00252 -0.00252 1.09046 D19 2.22365 -0.00004 0.00000 -0.00306 -0.00306 2.22059 D20 0.15400 -0.00004 0.00000 -0.00321 -0.00320 0.15079 D21 -1.93071 -0.00005 0.00000 -0.00283 -0.00283 -1.93354 D22 0.94296 0.00002 0.00000 0.00192 0.00192 0.94488 D23 3.11686 0.00002 0.00000 0.00234 0.00234 3.11919 D24 -1.09298 0.00003 0.00000 0.00248 0.00248 -1.09050 D25 3.07774 0.00000 0.00000 0.00156 0.00155 3.07930 D26 -1.03155 0.00000 0.00000 0.00198 0.00198 -1.02957 D27 1.04179 0.00000 0.00000 0.00212 0.00212 1.04392 D28 -1.17468 0.00000 0.00000 0.00184 0.00184 -1.17284 D29 0.99921 0.00000 0.00000 0.00227 0.00227 1.00148 D30 3.07255 0.00001 0.00000 0.00241 0.00241 3.07497 D31 1.04040 -0.00002 0.00000 -0.00037 -0.00037 1.04003 D32 3.13871 -0.00002 0.00000 -0.00038 -0.00038 3.13833 D33 -1.04924 -0.00002 0.00000 -0.00044 -0.00044 -1.04968 D34 -3.06881 0.00001 0.00000 0.00004 0.00004 -3.06878 D35 -0.97050 0.00001 0.00000 0.00003 0.00003 -0.97048 D36 1.12474 0.00001 0.00000 -0.00004 -0.00004 1.12470 D37 -1.04975 0.00001 0.00000 0.00002 0.00002 -1.04972 D38 1.04856 0.00001 0.00000 0.00002 0.00002 1.04858 D39 -3.13938 0.00001 0.00000 -0.00005 -0.00005 -3.13943 D40 1.93072 0.00005 0.00000 0.00289 0.00289 1.93360 D41 -0.15399 0.00004 0.00000 0.00326 0.00326 -0.15073 D42 -2.22364 0.00004 0.00000 0.00312 0.00312 -2.22052 D43 1.51869 0.00006 0.00000 0.00404 0.00404 1.52273 D44 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D45 -1.51869 -0.00006 0.00000 -0.00399 -0.00399 -1.52268 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006576 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-9.427564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526514 -1.305969 0.009814 2 1 0 2.557214 -1.584652 1.063247 3 1 0 2.533577 -2.217345 -0.587515 4 1 0 3.419005 -0.728888 -0.223332 5 6 0 1.279510 -0.496046 -0.289816 6 1 0 1.280701 -0.152754 -1.324403 7 6 0 0.000023 -1.259807 0.024671 8 1 0 0.000021 -1.534742 1.082286 9 1 0 0.000033 -2.189457 -0.549217 10 6 0 -1.279475 -0.496068 -0.289822 11 1 0 -1.280646 -0.152735 -1.324395 12 6 0 -2.526469 -1.306031 0.009739 13 1 0 -2.557168 -1.584808 1.063147 14 1 0 -3.418965 -0.728938 -0.223357 15 1 0 -2.533523 -2.217354 -0.587672 16 8 0 1.330120 0.689956 0.531731 17 8 0 1.172907 1.814654 -0.205182 18 1 0 -0.000048 1.950147 -0.243945 19 8 0 -1.330122 0.689900 0.531772 20 8 0 -1.172994 1.814630 -0.205103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090104 0.000000 3 H 1.089706 1.768015 0.000000 4 H 1.088081 1.769265 1.769779 0.000000 5 C 1.516830 2.156008 2.150391 2.153154 0.000000 6 H 2.159188 3.062791 2.524924 2.473183 1.090056 7 C 2.526957 2.779099 2.776788 3.468835 1.522932 8 H 2.754215 2.557751 3.110159 3.747464 2.144445 9 H 2.734259 3.083019 2.533987 3.732135 2.138222 10 C 3.902727 4.211413 4.194137 4.704715 2.558986 11 H 4.195776 4.741349 4.399308 4.861174 2.782556 12 C 5.052984 5.199168 5.176029 5.977966 3.902729 13 H 5.199143 5.114383 5.388922 6.172704 4.211415 14 H 5.977965 6.172708 6.146603 6.837970 4.704714 15 H 5.176059 5.389012 5.067100 6.146614 4.194144 16 O 2.384842 2.638581 3.339674 2.635655 1.443642 17 O 3.408337 3.883362 4.272543 3.393360 2.314705 18 H 4.129189 4.554464 4.889304 4.343682 2.761020 19 O 4.373738 4.535134 4.963170 5.013716 2.981888 20 O 4.844656 5.203680 5.490149 5.249407 3.370635 6 7 8 9 10 6 H 0.000000 7 C 2.164648 0.000000 8 H 3.056498 1.092767 0.000000 9 H 2.527682 1.092518 1.757969 0.000000 10 C 2.782575 1.522931 2.144443 2.138222 0.000000 11 H 2.561346 2.164648 3.056496 2.527702 1.090056 12 C 4.195775 2.526959 2.754236 2.734243 1.516830 13 H 4.741351 2.779080 2.557751 3.082953 2.156010 14 H 4.861188 3.468835 3.747465 3.732137 2.153152 15 H 4.399278 2.776818 3.110235 2.534001 2.150390 16 O 2.039077 2.414093 2.649822 3.350910 2.981877 17 O 2.266047 3.298606 3.775141 4.186513 3.370575 18 H 2.688847 3.221174 3.728718 4.150845 2.760980 19 O 3.312378 2.414083 2.649789 3.350902 1.443642 20 O 3.338271 3.298625 3.775133 4.186540 2.314701 11 12 13 14 15 11 H 0.000000 12 C 2.159186 0.000000 13 H 3.062793 1.090104 0.000000 14 H 2.473197 1.088081 1.769266 0.000000 15 H 2.524900 1.089706 1.768015 1.769778 0.000000 16 O 3.312315 4.373754 4.535192 5.013705 4.963190 17 O 3.338140 4.844611 5.203697 5.249332 5.490083 18 H 2.688758 4.129148 4.554477 4.343607 4.889245 19 O 2.039078 2.384850 2.638617 2.635638 3.339679 20 O 2.266038 3.408311 3.883372 3.393297 4.272505 16 17 18 19 20 16 O 0.000000 17 O 1.353773 0.000000 18 H 1.989749 1.181390 0.000000 19 O 2.660243 2.841360 1.989738 0.000000 20 O 2.841373 2.345901 1.181388 1.353769 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 2.526510 -1.302493 0.011720 2 1 0 2.557214 -1.577873 1.066020 3 1 0 2.533569 -2.215737 -0.582751 4 1 0 3.419001 -0.726147 -0.223237 5 6 0 1.279507 -0.493510 -0.290442 6 1 0 1.280693 -0.153463 -1.326100 7 6 0 0.000019 -1.256279 0.026442 8 1 0 0.000021 -1.527898 1.084914 9 1 0 0.000025 -2.187723 -0.544530 10 6 0 -1.279479 -0.493527 -0.290437 11 1 0 -1.280653 -0.153437 -1.326082 12 6 0 -2.526473 -1.302545 0.011666 13 1 0 -2.557168 -1.578019 1.065942 14 1 0 -3.418969 -0.726183 -0.223234 15 1 0 -2.533531 -2.215736 -0.582886 16 8 0 1.330122 0.695061 0.527384 17 8 0 1.172908 1.817444 -0.213049 18 1 0 -0.000046 1.952818 -0.252232 19 8 0 -1.330120 0.695010 0.527436 20 8 0 -1.172993 1.817425 -0.212960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1662244 1.3785232 0.9043115 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.7909533831 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.7790096634 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000001 -0.000005 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 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) = -497.842910987 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 -0.000001205 -0.000000986 -0.000000483 2 1 0.000000646 -0.000000378 0.000001393 3 1 0.000000045 -0.000001375 -0.000000869 4 1 0.000001265 0.000000727 -0.000000547 5 6 -0.000006291 0.000003208 -0.000004217 6 1 0.000001622 0.000003410 -0.000000055 7 6 0.000000005 0.000006159 -0.000000885 8 1 -0.000000021 0.000003312 0.000002549 9 1 0.000000018 -0.000004069 0.000003169 10 6 0.000006329 0.000002973 -0.000004246 11 1 -0.000001733 0.000003519 -0.000000028 12 6 0.000001183 -0.000000953 -0.000000423 13 1 -0.000000709 -0.000000243 0.000001417 14 1 -0.000001264 0.000000643 -0.000000684 15 1 0.000000044 -0.000001457 -0.000000738 16 8 0.000003624 0.000049182 -0.000032212 17 8 0.000000699 -0.000053334 0.000032497 18 1 0.000000526 -0.000006085 0.000003971 19 8 -0.000003845 0.000047398 -0.000031013 20 8 -0.000000936 -0.000051650 0.000031402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053334 RMS 0.000015583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065482 RMS 0.000009350 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 --- -0.11386 0.00095 0.00206 0.00237 0.00351 Eigenvalues --- 0.01269 0.01739 0.03049 0.03352 0.03437 Eigenvalues --- 0.03624 0.03765 0.03914 0.04390 0.04406 Eigenvalues --- 0.04444 0.04459 0.05613 0.06686 0.07354 Eigenvalues --- 0.07384 0.08248 0.09508 0.11576 0.12208 Eigenvalues --- 0.12278 0.12633 0.13635 0.14516 0.14820 Eigenvalues --- 0.16620 0.16722 0.18220 0.19081 0.21967 Eigenvalues --- 0.23604 0.24477 0.24594 0.26513 0.27982 Eigenvalues --- 0.29358 0.29765 0.31238 0.32376 0.32870 Eigenvalues --- 0.33025 0.33052 0.33222 0.33271 0.33344 Eigenvalues --- 0.33624 0.33811 0.33862 0.44942 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R13 1 0.67356 -0.67353 0.19408 -0.19402 0.04516 R7 A32 A34 D43 D45 1 -0.04516 -0.03663 0.03662 0.03046 0.03043 RFO step: Lambda0=1.738192923D-14 Lambda=-5.09934676D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029283 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00000 0.00000 0.00001 0.00001 2.06000 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.05617 0.00000 0.00000 0.00001 0.00001 2.05618 R4 2.86639 0.00000 0.00000 0.00001 0.00001 2.86640 R5 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R6 2.87792 0.00000 0.00000 -0.00001 -0.00001 2.87792 R7 2.72809 0.00000 0.00000 0.00001 0.00001 2.72810 R8 2.06503 0.00000 0.00000 0.00001 0.00001 2.06504 R9 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R10 2.87792 0.00000 0.00000 -0.00001 -0.00001 2.87791 R11 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.86639 0.00000 0.00000 0.00001 0.00001 2.86640 R13 2.72809 0.00000 0.00000 0.00001 0.00001 2.72810 R14 2.06000 0.00000 0.00000 0.00001 0.00001 2.06000 R15 2.05617 0.00000 0.00000 0.00001 0.00001 2.05618 R16 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R17 2.55826 -0.00007 0.00000 -0.00017 -0.00017 2.55809 R18 2.23250 0.00000 0.00000 -0.00004 -0.00004 2.23246 R19 2.23250 0.00000 0.00000 -0.00004 -0.00003 2.23246 R20 2.55825 -0.00006 0.00000 -0.00016 -0.00016 2.55809 A1 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A2 1.89605 0.00000 0.00000 -0.00001 -0.00001 1.89605 A3 1.92895 0.00000 0.00000 0.00000 0.00000 1.92896 A4 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A5 1.92157 0.00000 0.00000 0.00000 0.00000 1.92157 A6 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A7 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A8 1.96289 0.00000 0.00000 -0.00002 -0.00002 1.96287 A9 1.87280 0.00000 0.00000 -0.00002 -0.00002 1.87278 A10 1.93355 0.00000 0.00000 0.00006 0.00006 1.93361 A11 1.85600 0.00000 0.00000 -0.00002 -0.00002 1.85599 A12 1.90069 0.00000 0.00000 -0.00001 -0.00001 1.90068 A13 1.90290 0.00000 0.00000 -0.00006 -0.00006 1.90284 A14 1.89469 0.00000 0.00000 0.00003 0.00003 1.89473 A15 1.99512 0.00000 0.00000 0.00006 0.00006 1.99519 A16 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A17 1.90290 0.00000 0.00000 -0.00006 -0.00006 1.90284 A18 1.89470 0.00000 0.00000 0.00003 0.00003 1.89473 A19 1.93355 0.00000 0.00000 0.00006 0.00006 1.93361 A20 1.96289 0.00000 0.00000 -0.00002 -0.00002 1.96287 A21 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A22 1.93344 0.00000 0.00000 0.00001 0.00001 1.93344 A23 1.85600 0.00000 0.00000 -0.00002 -0.00002 1.85599 A24 1.87280 0.00000 0.00000 -0.00003 -0.00003 1.87278 A25 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A26 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A27 1.92157 0.00000 0.00000 0.00001 0.00001 1.92157 A28 1.89605 0.00000 0.00000 -0.00001 -0.00001 1.89605 A29 1.89202 0.00000 0.00000 0.00000 0.00000 1.89201 A30 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A31 1.94838 -0.00001 0.00000 0.00001 0.00001 1.94839 A32 1.80128 0.00000 0.00000 0.00012 0.00012 1.80139 A33 1.94838 -0.00001 0.00000 0.00001 0.00001 1.94839 A34 1.80127 0.00000 0.00000 0.00012 0.00012 1.80139 A35 2.90698 0.00001 0.00000 0.00024 0.00024 2.90722 A36 3.09494 0.00000 0.00000 0.00012 0.00012 3.09506 D1 3.06872 0.00000 0.00000 -0.00005 -0.00005 3.06868 D2 -1.04009 0.00000 0.00000 0.00002 0.00002 -1.04006 D3 1.04967 0.00000 0.00000 -0.00002 -0.00002 1.04965 D4 -1.12476 0.00000 0.00000 -0.00004 -0.00004 -1.12480 D5 1.04962 0.00000 0.00000 0.00003 0.00003 1.04965 D6 3.13937 0.00000 0.00000 -0.00001 -0.00001 3.13936 D7 0.97042 0.00000 0.00000 -0.00004 -0.00004 0.97038 D8 -3.13839 0.00000 0.00000 0.00003 0.00003 -3.13836 D9 -1.04863 0.00000 0.00000 -0.00001 -0.00001 -1.04864 D10 1.02953 0.00000 0.00000 0.00049 0.00049 1.03002 D11 -1.00152 0.00000 0.00000 0.00052 0.00052 -1.00100 D12 -3.11924 0.00000 0.00000 0.00041 0.00041 -3.11883 D13 -3.07934 0.00000 0.00000 0.00053 0.00053 -3.07881 D14 1.17279 0.00000 0.00000 0.00056 0.00056 1.17335 D15 -0.94493 0.00000 0.00000 0.00045 0.00045 -0.94447 D16 -1.04396 0.00000 0.00000 0.00054 0.00054 -1.04342 D17 -3.07501 0.00000 0.00000 0.00057 0.00057 -3.07444 D18 1.09046 0.00000 0.00000 0.00046 0.00046 1.09092 D19 2.22059 0.00000 0.00000 0.00027 0.00027 2.22086 D20 0.15079 0.00001 0.00000 0.00028 0.00028 0.15108 D21 -1.93354 0.00000 0.00000 0.00023 0.00023 -1.93331 D22 0.94488 0.00000 0.00000 -0.00041 -0.00041 0.94447 D23 3.11919 0.00000 0.00000 -0.00037 -0.00037 3.11882 D24 -1.09050 0.00000 0.00000 -0.00042 -0.00042 -1.09092 D25 3.07930 0.00000 0.00000 -0.00049 -0.00049 3.07881 D26 -1.02957 0.00000 0.00000 -0.00045 -0.00045 -1.03002 D27 1.04392 0.00000 0.00000 -0.00050 -0.00050 1.04342 D28 -1.17284 0.00000 0.00000 -0.00052 -0.00052 -1.17336 D29 1.00148 0.00000 0.00000 -0.00048 -0.00048 1.00100 D30 3.07497 0.00000 0.00000 -0.00053 -0.00053 3.07444 D31 1.04003 0.00000 0.00000 0.00004 0.00004 1.04007 D32 3.13833 0.00000 0.00000 0.00003 0.00003 3.13836 D33 -1.04968 0.00000 0.00000 0.00003 0.00003 -1.04964 D34 -3.06878 0.00000 0.00000 0.00011 0.00011 -3.06867 D35 -0.97048 0.00000 0.00000 0.00010 0.00010 -0.97038 D36 1.12470 0.00000 0.00000 0.00010 0.00010 1.12480 D37 -1.04972 0.00000 0.00000 0.00008 0.00008 -1.04965 D38 1.04858 0.00000 0.00000 0.00007 0.00007 1.04865 D39 -3.13943 0.00000 0.00000 0.00007 0.00007 -3.13936 D40 1.93360 0.00000 0.00000 -0.00028 -0.00028 1.93332 D41 -0.15073 -0.00001 0.00000 -0.00034 -0.00034 -0.15107 D42 -2.22052 0.00000 0.00000 -0.00033 -0.00033 -2.22085 D43 1.52273 0.00000 0.00000 -0.00037 -0.00037 1.52236 D44 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D45 -1.52268 0.00000 0.00000 0.00032 0.00032 -1.52236 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.549673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4436 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0928 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0925 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5229 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5168 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4436 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0881 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3538 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1814 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1814 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3538 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.4045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6358 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5209 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7113 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0978 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4147 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7779 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.4651 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.3033 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.7842 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.3412 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.9016 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0284 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.558 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.3122 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1158 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0283 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.558 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.7843 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.4653 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.9009 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7778 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.3412 -DE/DX = 0.0 ! ! A24 A(12,10,19) 107.3038 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5211 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4145 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.0977 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6358 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4045 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7113 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.6341 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.2055 -DE/DX = 0.0 ! ! A33 A(10,19,20) 111.634 -DE/DX = 0.0 ! ! A34 A(18,20,19) 103.2051 -DE/DX = 0.0 ! ! A35 L(17,18,20,7,-1) 166.5575 -DE/DX = 0.0 ! ! A36 L(17,18,20,7,-2) 177.3268 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 175.8249 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.5926 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.1417 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -64.4439 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.1386 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 179.8729 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 55.6011 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.8164 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -60.0821 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 58.9876 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -57.3829 -DE/DX = 0.0 ! ! D12 D(1,5,7,10) -178.7194 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.4333 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.1961 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -54.1403 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -59.8144 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.1849 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 62.4786 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 127.2303 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 8.6399 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -110.7835 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 54.1376 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 178.7167 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -62.481 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.4307 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.9902 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.8121 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -67.1988 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.3803 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 176.1826 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 59.5893 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) 179.8131 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -60.1421 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.8281 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -55.6042 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 64.4406 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -60.1447 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 60.0792 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -179.876 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 110.7872 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -8.636 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -127.2265 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 87.2462 -DE/DX = 0.0 ! ! D44 D(16,17,20,19) -0.0024 -DE/DX = 0.0 ! ! D45 D(10,19,20,18) -87.2431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526514 -1.305969 0.009814 2 1 0 2.557214 -1.584652 1.063247 3 1 0 2.533577 -2.217345 -0.587515 4 1 0 3.419005 -0.728888 -0.223332 5 6 0 1.279510 -0.496046 -0.289816 6 1 0 1.280701 -0.152754 -1.324403 7 6 0 0.000023 -1.259807 0.024671 8 1 0 0.000021 -1.534742 1.082286 9 1 0 0.000033 -2.189457 -0.549217 10 6 0 -1.279475 -0.496068 -0.289822 11 1 0 -1.280646 -0.152735 -1.324395 12 6 0 -2.526469 -1.306031 0.009739 13 1 0 -2.557168 -1.584808 1.063147 14 1 0 -3.418965 -0.728938 -0.223357 15 1 0 -2.533523 -2.217354 -0.587672 16 8 0 1.330120 0.689956 0.531731 17 8 0 1.172907 1.814654 -0.205182 18 1 0 -0.000048 1.950147 -0.243945 19 8 0 -1.330122 0.689900 0.531772 20 8 0 -1.172994 1.814630 -0.205103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090104 0.000000 3 H 1.089706 1.768015 0.000000 4 H 1.088081 1.769265 1.769779 0.000000 5 C 1.516830 2.156008 2.150391 2.153154 0.000000 6 H 2.159188 3.062791 2.524924 2.473183 1.090056 7 C 2.526957 2.779099 2.776788 3.468835 1.522932 8 H 2.754215 2.557751 3.110159 3.747464 2.144445 9 H 2.734259 3.083019 2.533987 3.732135 2.138222 10 C 3.902727 4.211413 4.194137 4.704715 2.558986 11 H 4.195776 4.741349 4.399308 4.861174 2.782556 12 C 5.052984 5.199168 5.176029 5.977966 3.902729 13 H 5.199143 5.114383 5.388922 6.172704 4.211415 14 H 5.977965 6.172708 6.146603 6.837970 4.704714 15 H 5.176059 5.389012 5.067100 6.146614 4.194144 16 O 2.384842 2.638581 3.339674 2.635655 1.443642 17 O 3.408337 3.883362 4.272543 3.393360 2.314705 18 H 4.129189 4.554464 4.889304 4.343682 2.761020 19 O 4.373738 4.535134 4.963170 5.013716 2.981888 20 O 4.844656 5.203680 5.490149 5.249407 3.370635 6 7 8 9 10 6 H 0.000000 7 C 2.164648 0.000000 8 H 3.056498 1.092767 0.000000 9 H 2.527682 1.092518 1.757969 0.000000 10 C 2.782575 1.522931 2.144443 2.138222 0.000000 11 H 2.561346 2.164648 3.056496 2.527702 1.090056 12 C 4.195775 2.526959 2.754236 2.734243 1.516830 13 H 4.741351 2.779080 2.557751 3.082953 2.156010 14 H 4.861188 3.468835 3.747465 3.732137 2.153152 15 H 4.399278 2.776818 3.110235 2.534001 2.150390 16 O 2.039077 2.414093 2.649822 3.350910 2.981877 17 O 2.266047 3.298606 3.775141 4.186513 3.370575 18 H 2.688847 3.221174 3.728718 4.150845 2.760980 19 O 3.312378 2.414083 2.649789 3.350902 1.443642 20 O 3.338271 3.298625 3.775133 4.186540 2.314701 11 12 13 14 15 11 H 0.000000 12 C 2.159186 0.000000 13 H 3.062793 1.090104 0.000000 14 H 2.473197 1.088081 1.769266 0.000000 15 H 2.524900 1.089706 1.768015 1.769778 0.000000 16 O 3.312315 4.373754 4.535192 5.013705 4.963190 17 O 3.338140 4.844611 5.203697 5.249332 5.490083 18 H 2.688758 4.129148 4.554477 4.343607 4.889245 19 O 2.039078 2.384850 2.638617 2.635638 3.339679 20 O 2.266038 3.408311 3.883372 3.393297 4.272505 16 17 18 19 20 16 O 0.000000 17 O 1.353773 0.000000 18 H 1.989749 1.181390 0.000000 19 O 2.660243 2.841360 1.989738 0.000000 20 O 2.841373 2.345901 1.181388 1.353769 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 2.526510 -1.302493 0.011720 2 1 0 2.557214 -1.577873 1.066020 3 1 0 2.533569 -2.215737 -0.582751 4 1 0 3.419001 -0.726147 -0.223237 5 6 0 1.279507 -0.493510 -0.290442 6 1 0 1.280693 -0.153463 -1.326100 7 6 0 0.000019 -1.256279 0.026442 8 1 0 0.000021 -1.527898 1.084914 9 1 0 0.000025 -2.187723 -0.544530 10 6 0 -1.279479 -0.493527 -0.290437 11 1 0 -1.280653 -0.153437 -1.326082 12 6 0 -2.526473 -1.302545 0.011666 13 1 0 -2.557168 -1.578019 1.065942 14 1 0 -3.418969 -0.726183 -0.223234 15 1 0 -2.533531 -2.215736 -0.582886 16 8 0 1.330122 0.695061 0.527384 17 8 0 1.172908 1.817444 -0.213049 18 1 0 -0.000046 1.952818 -0.252232 19 8 0 -1.330120 0.695010 0.527436 20 8 0 -1.172993 1.817425 -0.212960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1662244 1.3785232 0.9043115 ********************************************************************** 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 -- -19.34862 -19.34862 -19.31219 -19.31218 -10.36003 Alpha occ. eigenvalues -- -10.36003 -10.30883 -10.29432 -10.29432 -1.28481 Alpha occ. eigenvalues -- -1.26248 -1.02801 -0.98251 -0.90296 -0.85336 Alpha occ. eigenvalues -- -0.81103 -0.71600 -0.71045 -0.67426 -0.61151 Alpha occ. eigenvalues -- -0.60375 -0.59195 -0.56047 -0.54805 -0.52737 Alpha occ. eigenvalues -- -0.51434 -0.50932 -0.50231 -0.49313 -0.49121 Alpha occ. eigenvalues -- -0.45275 -0.44004 -0.43429 -0.40199 -0.38369 Alpha occ. eigenvalues -- -0.36669 -0.33352 Alpha virt. eigenvalues -- 0.02467 0.03265 0.03510 0.04341 0.05270 Alpha virt. eigenvalues -- 0.05399 0.05711 0.06683 0.07579 0.07857 Alpha virt. eigenvalues -- 0.08080 0.09137 0.10469 0.10890 0.11106 Alpha virt. eigenvalues -- 0.11779 0.12192 0.12212 0.12850 0.13616 Alpha virt. eigenvalues -- 0.13746 0.13835 0.14362 0.14528 0.14691 Alpha virt. eigenvalues -- 0.15879 0.15891 0.16860 0.17358 0.18028 Alpha virt. eigenvalues -- 0.18733 0.19401 0.19791 0.19889 0.20534 Alpha virt. eigenvalues -- 0.21098 0.21389 0.22708 0.22850 0.22986 Alpha virt. eigenvalues -- 0.23258 0.23889 0.24394 0.24418 0.24463 Alpha virt. eigenvalues -- 0.25308 0.26663 0.27242 0.27931 0.28575 Alpha virt. eigenvalues -- 0.28936 0.29059 0.29589 0.30403 0.30874 Alpha virt. eigenvalues -- 0.31270 0.31341 0.31763 0.31993 0.32614 Alpha virt. eigenvalues -- 0.34620 0.34743 0.34981 0.35367 0.35834 Alpha virt. eigenvalues -- 0.36175 0.36602 0.36925 0.37435 0.37490 Alpha virt. eigenvalues -- 0.39130 0.39350 0.39523 0.40092 0.40205 Alpha virt. eigenvalues -- 0.40715 0.40970 0.41763 0.42283 0.42314 Alpha virt. eigenvalues -- 0.43174 0.43266 0.44230 0.44574 0.44741 Alpha virt. eigenvalues -- 0.45056 0.45876 0.46142 0.46493 0.47386 Alpha virt. eigenvalues -- 0.47610 0.47629 0.48538 0.49605 0.49690 Alpha virt. eigenvalues -- 0.50368 0.50583 0.51607 0.52066 0.53145 Alpha virt. eigenvalues -- 0.53179 0.53502 0.53830 0.53830 0.54119 Alpha virt. eigenvalues -- 0.55584 0.55839 0.57593 0.57982 0.58080 Alpha virt. eigenvalues -- 0.58304 0.58527 0.59374 0.59677 0.61566 Alpha virt. eigenvalues -- 0.62599 0.63405 0.63663 0.64639 0.65069 Alpha virt. eigenvalues -- 0.65975 0.66254 0.67314 0.67573 0.68939 Alpha virt. eigenvalues -- 0.70294 0.70346 0.71238 0.72168 0.72986 Alpha virt. eigenvalues -- 0.74022 0.75360 0.75722 0.76258 0.76901 Alpha virt. eigenvalues -- 0.78096 0.78298 0.78406 0.79284 0.79872 Alpha virt. eigenvalues -- 0.80111 0.81167 0.83008 0.83421 0.83460 Alpha virt. eigenvalues -- 0.84140 0.84368 0.85032 0.85968 0.86451 Alpha virt. eigenvalues -- 0.87499 0.87942 0.88365 0.89056 0.89663 Alpha virt. eigenvalues -- 0.90353 0.91171 0.91465 0.92143 0.92498 Alpha virt. eigenvalues -- 0.93317 0.93541 0.93726 0.94851 0.95752 Alpha virt. eigenvalues -- 0.95952 0.96407 0.97479 0.98206 0.98333 Alpha virt. eigenvalues -- 0.98770 0.99531 1.00005 1.02089 1.02801 Alpha virt. eigenvalues -- 1.02874 1.03700 1.04481 1.05009 1.06002 Alpha virt. eigenvalues -- 1.06341 1.07088 1.07551 1.07908 1.08334 Alpha virt. eigenvalues -- 1.09016 1.10012 1.11303 1.12228 1.12832 Alpha virt. eigenvalues -- 1.12856 1.14010 1.14539 1.15311 1.15461 Alpha virt. eigenvalues -- 1.15635 1.16921 1.17357 1.17839 1.18730 Alpha virt. eigenvalues -- 1.19206 1.20812 1.20950 1.21599 1.22549 Alpha virt. eigenvalues -- 1.24040 1.24874 1.24994 1.25383 1.25927 Alpha virt. eigenvalues -- 1.26314 1.27413 1.28993 1.29492 1.30743 Alpha virt. eigenvalues -- 1.30958 1.32088 1.32804 1.33679 1.34250 Alpha virt. eigenvalues -- 1.35302 1.35858 1.35879 1.36447 1.37781 Alpha virt. eigenvalues -- 1.37927 1.40894 1.42176 1.42768 1.43349 Alpha virt. eigenvalues -- 1.44445 1.44516 1.46839 1.47266 1.48128 Alpha virt. eigenvalues -- 1.48635 1.48818 1.49591 1.50624 1.52123 Alpha virt. eigenvalues -- 1.52630 1.53005 1.53043 1.54548 1.54707 Alpha virt. eigenvalues -- 1.54862 1.55660 1.56432 1.57309 1.57873 Alpha virt. eigenvalues -- 1.58164 1.58737 1.59147 1.60048 1.60210 Alpha virt. eigenvalues -- 1.61767 1.62556 1.62787 1.63024 1.63729 Alpha virt. eigenvalues -- 1.63950 1.64518 1.66964 1.68113 1.68124 Alpha virt. eigenvalues -- 1.69049 1.69554 1.70988 1.71476 1.72026 Alpha virt. eigenvalues -- 1.73462 1.74750 1.75100 1.75696 1.77715 Alpha virt. eigenvalues -- 1.77756 1.78470 1.78779 1.80437 1.81511 Alpha virt. eigenvalues -- 1.81932 1.83113 1.83796 1.85044 1.85395 Alpha virt. eigenvalues -- 1.86382 1.86840 1.88080 1.88511 1.90337 Alpha virt. eigenvalues -- 1.90617 1.91931 1.92249 1.93139 1.94672 Alpha virt. eigenvalues -- 1.95361 1.97340 1.98398 1.99744 2.01816 Alpha virt. eigenvalues -- 2.02189 2.02862 2.04704 2.05573 2.07960 Alpha virt. eigenvalues -- 2.08526 2.09421 2.09614 2.10398 2.10884 Alpha virt. eigenvalues -- 2.11490 2.12127 2.15346 2.16281 2.16318 Alpha virt. eigenvalues -- 2.18118 2.18351 2.20105 2.20148 2.20752 Alpha virt. eigenvalues -- 2.20787 2.22079 2.24045 2.26372 2.27363 Alpha virt. eigenvalues -- 2.28726 2.29098 2.31030 2.32640 2.34581 Alpha virt. eigenvalues -- 2.36212 2.36915 2.38088 2.38340 2.40957 Alpha virt. eigenvalues -- 2.41280 2.42869 2.43505 2.45437 2.45507 Alpha virt. eigenvalues -- 2.47966 2.48722 2.49356 2.50249 2.51590 Alpha virt. eigenvalues -- 2.54311 2.55180 2.59050 2.59834 2.60490 Alpha virt. eigenvalues -- 2.62207 2.64399 2.65729 2.66304 2.67569 Alpha virt. eigenvalues -- 2.70272 2.73867 2.74134 2.77038 2.81229 Alpha virt. eigenvalues -- 2.83370 2.83814 2.84893 2.85816 2.87952 Alpha virt. eigenvalues -- 2.90697 2.93212 2.93532 2.95449 2.95939 Alpha virt. eigenvalues -- 2.98687 2.99928 3.00400 3.01228 3.04705 Alpha virt. eigenvalues -- 3.06885 3.07611 3.11655 3.12396 3.13437 Alpha virt. eigenvalues -- 3.17258 3.18164 3.19687 3.21449 3.23225 Alpha virt. eigenvalues -- 3.24155 3.25758 3.26306 3.28681 3.28684 Alpha virt. eigenvalues -- 3.28996 3.32685 3.33054 3.33780 3.36084 Alpha virt. eigenvalues -- 3.36363 3.37912 3.39909 3.41112 3.43372 Alpha virt. eigenvalues -- 3.44202 3.44819 3.46947 3.49159 3.49529 Alpha virt. eigenvalues -- 3.50036 3.50956 3.52231 3.52658 3.53463 Alpha virt. eigenvalues -- 3.54233 3.54901 3.56644 3.58405 3.59712 Alpha virt. eigenvalues -- 3.61944 3.63232 3.64731 3.65694 3.66371 Alpha virt. eigenvalues -- 3.66731 3.68172 3.68773 3.71957 3.73211 Alpha virt. eigenvalues -- 3.74703 3.75677 3.76108 3.76792 3.79549 Alpha virt. eigenvalues -- 3.81587 3.82186 3.84956 3.85342 3.88279 Alpha virt. eigenvalues -- 3.88532 3.89735 3.92461 3.94674 3.95119 Alpha virt. eigenvalues -- 3.96172 3.97649 3.98861 4.00619 4.01750 Alpha virt. eigenvalues -- 4.02309 4.02484 4.03617 4.04827 4.07740 Alpha virt. eigenvalues -- 4.07867 4.08689 4.09528 4.10074 4.11086 Alpha virt. eigenvalues -- 4.11913 4.14511 4.15995 4.17222 4.17338 Alpha virt. eigenvalues -- 4.19493 4.22373 4.22432 4.23495 4.23738 Alpha virt. eigenvalues -- 4.24977 4.26354 4.27618 4.34586 4.36046 Alpha virt. eigenvalues -- 4.37394 4.37640 4.40321 4.40929 4.41981 Alpha virt. eigenvalues -- 4.42622 4.45432 4.47571 4.47930 4.48541 Alpha virt. eigenvalues -- 4.50547 4.51509 4.53899 4.54827 4.55802 Alpha virt. eigenvalues -- 4.57482 4.57939 4.59594 4.61322 4.61932 Alpha virt. eigenvalues -- 4.62235 4.64538 4.67135 4.68154 4.69742 Alpha virt. eigenvalues -- 4.73453 4.74849 4.76519 4.78832 4.80043 Alpha virt. eigenvalues -- 4.82479 4.84756 4.85775 4.87301 4.89366 Alpha virt. eigenvalues -- 4.90564 4.90834 4.96553 4.97465 4.97782 Alpha virt. eigenvalues -- 5.01309 5.02377 5.02383 5.04422 5.05183 Alpha virt. eigenvalues -- 5.06598 5.08051 5.09264 5.11395 5.11893 Alpha virt. eigenvalues -- 5.14068 5.16243 5.16405 5.18334 5.19317 Alpha virt. eigenvalues -- 5.21107 5.21987 5.24546 5.24666 5.25167 Alpha virt. eigenvalues -- 5.29026 5.30230 5.33258 5.34014 5.36003 Alpha virt. eigenvalues -- 5.40210 5.43126 5.43692 5.47228 5.47283 Alpha virt. eigenvalues -- 5.50413 5.54430 5.56107 5.57620 5.58661 Alpha virt. eigenvalues -- 5.60093 5.63228 5.65356 5.74155 5.76140 Alpha virt. eigenvalues -- 5.79579 5.79680 5.81427 5.84865 5.85238 Alpha virt. eigenvalues -- 5.88556 5.91087 5.92671 5.94967 5.95869 Alpha virt. eigenvalues -- 5.98430 6.02105 6.04095 6.09055 6.15236 Alpha virt. eigenvalues -- 6.17348 6.25107 6.26682 6.29981 6.34810 Alpha virt. eigenvalues -- 6.35001 6.38621 6.38648 6.45363 6.46188 Alpha virt. eigenvalues -- 6.48452 6.51600 6.54222 6.54808 6.57707 Alpha virt. eigenvalues -- 6.58434 6.59923 6.63780 6.67218 6.68755 Alpha virt. eigenvalues -- 6.69063 6.76355 6.80341 6.81113 6.88527 Alpha virt. eigenvalues -- 6.93559 6.95598 6.97028 6.98637 7.04196 Alpha virt. eigenvalues -- 7.06237 7.07174 7.08118 7.08298 7.12203 Alpha virt. eigenvalues -- 7.12934 7.13383 7.17628 7.20439 7.21497 Alpha virt. eigenvalues -- 7.32249 7.32585 7.41139 7.41857 7.45529 Alpha virt. eigenvalues -- 7.52347 7.55074 7.70498 7.81989 7.85582 Alpha virt. eigenvalues -- 7.87829 7.96878 8.08492 8.31400 8.50652 Alpha virt. eigenvalues -- 8.64069 14.40565 14.71636 15.45992 15.56840 Alpha virt. eigenvalues -- 17.29501 17.55093 17.68937 18.15980 19.13384 Beta occ. eigenvalues -- -19.34283 -19.34282 -19.30371 -19.30371 -10.36020 Beta occ. eigenvalues -- -10.36020 -10.30855 -10.29412 -10.29411 -1.26903 Beta occ. eigenvalues -- -1.24642 -1.01364 -0.96562 -0.89580 -0.84676 Beta occ. eigenvalues -- -0.80987 -0.71259 -0.70654 -0.66036 -0.59718 Beta occ. eigenvalues -- -0.59022 -0.58657 -0.55369 -0.53105 -0.51794 Beta occ. eigenvalues -- -0.50350 -0.50349 -0.50010 -0.49045 -0.47515 Beta occ. eigenvalues -- -0.45012 -0.43808 -0.41244 -0.37466 -0.35633 Beta occ. eigenvalues -- -0.34495 Beta virt. eigenvalues -- -0.07894 0.02472 0.03285 0.03504 0.04358 Beta virt. eigenvalues -- 0.05298 0.05393 0.05739 0.06693 0.07598 Beta virt. eigenvalues -- 0.07867 0.08081 0.09143 0.10492 0.10974 Beta virt. eigenvalues -- 0.11180 0.11822 0.12261 0.12358 0.12872 Beta virt. eigenvalues -- 0.13617 0.13754 0.14010 0.14484 0.14965 Beta virt. eigenvalues -- 0.14966 0.15941 0.16054 0.16899 0.17394 Beta virt. eigenvalues -- 0.18089 0.18776 0.19499 0.19854 0.19922 Beta virt. eigenvalues -- 0.20559 0.21292 0.21504 0.22738 0.22987 Beta virt. eigenvalues -- 0.23094 0.23610 0.23922 0.24409 0.24422 Beta virt. eigenvalues -- 0.24510 0.25338 0.26779 0.27267 0.27971 Beta virt. eigenvalues -- 0.28685 0.29043 0.29068 0.29656 0.30437 Beta virt. eigenvalues -- 0.30966 0.31308 0.31353 0.31847 0.32057 Beta virt. eigenvalues -- 0.32647 0.34646 0.34829 0.35044 0.35472 Beta virt. eigenvalues -- 0.35886 0.36275 0.36710 0.36984 0.37523 Beta virt. eigenvalues -- 0.37704 0.39205 0.39404 0.39631 0.40203 Beta virt. eigenvalues -- 0.40239 0.40751 0.41012 0.41923 0.42299 Beta virt. eigenvalues -- 0.42445 0.43224 0.43450 0.44265 0.44762 Beta virt. eigenvalues -- 0.44960 0.45129 0.46044 0.46136 0.46641 Beta virt. eigenvalues -- 0.47404 0.47652 0.47669 0.48565 0.49671 Beta virt. eigenvalues -- 0.49719 0.50609 0.50674 0.51864 0.52083 Beta virt. eigenvalues -- 0.53203 0.53231 0.53545 0.53841 0.53849 Beta virt. eigenvalues -- 0.54153 0.55623 0.55951 0.57646 0.58023 Beta virt. eigenvalues -- 0.58158 0.58356 0.58574 0.59485 0.59866 Beta virt. eigenvalues -- 0.61874 0.62682 0.63454 0.63695 0.64690 Beta virt. eigenvalues -- 0.65143 0.66052 0.66332 0.67377 0.67612 Beta virt. eigenvalues -- 0.69136 0.70374 0.70390 0.71324 0.72231 Beta virt. eigenvalues -- 0.73024 0.74046 0.75382 0.75762 0.76282 Beta virt. eigenvalues -- 0.76979 0.78210 0.78366 0.78470 0.79330 Beta virt. eigenvalues -- 0.79893 0.80177 0.81226 0.83043 0.83447 Beta virt. eigenvalues -- 0.83497 0.84173 0.84420 0.85132 0.86016 Beta virt. eigenvalues -- 0.86521 0.87587 0.88019 0.88407 0.89129 Beta virt. eigenvalues -- 0.89720 0.90429 0.91258 0.91553 0.92211 Beta virt. eigenvalues -- 0.92590 0.93376 0.93614 0.93765 0.94888 Beta virt. eigenvalues -- 0.95788 0.96098 0.96576 0.97526 0.98386 Beta virt. eigenvalues -- 0.98524 0.98798 0.99568 1.00104 1.02222 Beta virt. eigenvalues -- 1.02844 1.02944 1.03749 1.04541 1.05078 Beta virt. eigenvalues -- 1.06160 1.06404 1.07154 1.07617 1.07941 Beta virt. eigenvalues -- 1.08390 1.09141 1.10032 1.11404 1.12441 Beta virt. eigenvalues -- 1.12918 1.12940 1.14050 1.14583 1.15431 Beta virt. eigenvalues -- 1.15633 1.15661 1.17014 1.17391 1.17974 Beta virt. eigenvalues -- 1.18777 1.19294 1.20840 1.21018 1.21654 Beta virt. eigenvalues -- 1.22628 1.24053 1.24896 1.25029 1.25445 Beta virt. eigenvalues -- 1.26030 1.26316 1.27461 1.29055 1.29607 Beta virt. eigenvalues -- 1.30800 1.31105 1.32166 1.32834 1.33733 Beta virt. eigenvalues -- 1.34309 1.35394 1.35953 1.36143 1.36502 Beta virt. eigenvalues -- 1.37838 1.38034 1.40964 1.42544 1.42785 Beta virt. eigenvalues -- 1.43508 1.44514 1.44559 1.46909 1.47360 Beta virt. eigenvalues -- 1.48189 1.48693 1.48851 1.49663 1.50701 Beta virt. eigenvalues -- 1.52230 1.52685 1.53059 1.53234 1.54577 Beta virt. eigenvalues -- 1.54769 1.54927 1.55664 1.56525 1.57339 Beta virt. eigenvalues -- 1.57946 1.58188 1.58841 1.59185 1.60100 Beta virt. eigenvalues -- 1.60234 1.61856 1.62679 1.62872 1.63061 Beta virt. eigenvalues -- 1.63802 1.64032 1.64601 1.67006 1.68203 Beta virt. eigenvalues -- 1.68434 1.69126 1.69613 1.71076 1.71502 Beta virt. eigenvalues -- 1.72066 1.73521 1.74840 1.75197 1.75989 Beta virt. eigenvalues -- 1.77817 1.77868 1.78530 1.78849 1.80482 Beta virt. eigenvalues -- 1.81566 1.82095 1.83271 1.83908 1.85110 Beta virt. eigenvalues -- 1.85596 1.86488 1.86946 1.88393 1.88985 Beta virt. eigenvalues -- 1.90482 1.90776 1.91999 1.92381 1.93281 Beta virt. eigenvalues -- 1.94812 1.95443 1.97425 1.98462 1.99802 Beta virt. eigenvalues -- 2.01935 2.02350 2.02942 2.04844 2.05769 Beta virt. eigenvalues -- 2.08148 2.08613 2.09496 2.09668 2.10444 Beta virt. eigenvalues -- 2.10952 2.11730 2.12201 2.15495 2.16480 Beta virt. eigenvalues -- 2.16496 2.18349 2.18559 2.20206 2.20313 Beta virt. eigenvalues -- 2.21047 2.21112 2.22459 2.24200 2.26661 Beta virt. eigenvalues -- 2.27527 2.28979 2.29341 2.31228 2.32917 Beta virt. eigenvalues -- 2.34775 2.36439 2.37139 2.38322 2.38638 Beta virt. eigenvalues -- 2.41252 2.41744 2.43098 2.43732 2.45768 Beta virt. eigenvalues -- 2.45886 2.48145 2.49040 2.49514 2.50631 Beta virt. eigenvalues -- 2.51800 2.54746 2.55565 2.59454 2.60153 Beta virt. eigenvalues -- 2.60806 2.62570 2.64641 2.65910 2.66672 Beta virt. eigenvalues -- 2.67931 2.70463 2.74209 2.74556 2.77758 Beta virt. eigenvalues -- 2.81640 2.83600 2.84218 2.85167 2.86347 Beta virt. eigenvalues -- 2.88158 2.91048 2.93559 2.94003 2.95754 Beta virt. eigenvalues -- 2.96185 2.98988 3.00512 3.00662 3.01668 Beta virt. eigenvalues -- 3.04980 3.07199 3.07941 3.11871 3.12725 Beta virt. eigenvalues -- 3.13662 3.17399 3.18747 3.19852 3.21627 Beta virt. eigenvalues -- 3.23333 3.24445 3.25920 3.26428 3.28864 Beta virt. eigenvalues -- 3.29061 3.29555 3.32772 3.33317 3.33952 Beta virt. eigenvalues -- 3.36520 3.36612 3.38455 3.40066 3.41260 Beta virt. eigenvalues -- 3.43441 3.44235 3.44933 3.47104 3.49229 Beta virt. eigenvalues -- 3.49644 3.50114 3.51030 3.52399 3.52825 Beta virt. eigenvalues -- 3.53601 3.54300 3.55056 3.56691 3.58470 Beta virt. eigenvalues -- 3.59754 3.62046 3.63351 3.64857 3.65792 Beta virt. eigenvalues -- 3.66443 3.66777 3.68206 3.68886 3.72000 Beta virt. eigenvalues -- 3.73298 3.74764 3.75788 3.76209 3.76890 Beta virt. eigenvalues -- 3.79587 3.81643 3.82248 3.84980 3.85456 Beta virt. eigenvalues -- 3.88358 3.88614 3.89810 3.92564 3.94710 Beta virt. eigenvalues -- 3.95177 3.96248 3.97674 3.98886 4.00657 Beta virt. eigenvalues -- 4.01791 4.02168 4.02517 4.03576 4.04925 Beta virt. eigenvalues -- 4.07835 4.07855 4.08803 4.09680 4.10127 Beta virt. eigenvalues -- 4.11045 4.11964 4.14774 4.16112 4.17284 Beta virt. eigenvalues -- 4.17340 4.19555 4.22482 4.22506 4.23624 Beta virt. eigenvalues -- 4.23898 4.25045 4.26229 4.27631 4.34733 Beta virt. eigenvalues -- 4.36217 4.37675 4.37731 4.40318 4.41051 Beta virt. eigenvalues -- 4.42047 4.43013 4.45514 4.47615 4.48151 Beta virt. eigenvalues -- 4.48691 4.50713 4.51572 4.53986 4.55104 Beta virt. eigenvalues -- 4.56504 4.57618 4.58083 4.59686 4.61444 Beta virt. eigenvalues -- 4.62072 4.62293 4.64724 4.67331 4.68212 Beta virt. eigenvalues -- 4.69907 4.74179 4.74938 4.76490 4.78906 Beta virt. eigenvalues -- 4.80231 4.82492 4.84794 4.85925 4.87460 Beta virt. eigenvalues -- 4.89361 4.90954 4.91173 4.96681 4.97570 Beta virt. eigenvalues -- 4.97809 5.01471 5.02446 5.02600 5.04436 Beta virt. eigenvalues -- 5.05448 5.06965 5.08065 5.09408 5.11507 Beta virt. eigenvalues -- 5.12063 5.14145 5.16452 5.16474 5.18446 Beta virt. eigenvalues -- 5.19386 5.21141 5.22052 5.24569 5.24809 Beta virt. eigenvalues -- 5.25210 5.29311 5.30389 5.33302 5.34228 Beta virt. eigenvalues -- 5.36058 5.40254 5.43178 5.43810 5.47304 Beta virt. eigenvalues -- 5.47499 5.50475 5.54473 5.56190 5.57666 Beta virt. eigenvalues -- 5.58798 5.60385 5.63264 5.65410 5.75384 Beta virt. eigenvalues -- 5.76685 5.79736 5.80433 5.81595 5.84924 Beta virt. eigenvalues -- 5.85308 5.88842 5.91172 5.92883 5.95022 Beta virt. eigenvalues -- 5.95983 5.98841 6.02264 6.04302 6.09562 Beta virt. eigenvalues -- 6.16319 6.18464 6.25749 6.27434 6.30195 Beta virt. eigenvalues -- 6.35306 6.35749 6.39466 6.39776 6.46341 Beta virt. eigenvalues -- 6.46733 6.48702 6.51683 6.55503 6.55952 Beta virt. eigenvalues -- 6.58203 6.59577 6.60089 6.64543 6.68244 Beta virt. eigenvalues -- 6.69805 6.69875 6.77532 6.81332 6.82717 Beta virt. eigenvalues -- 6.89810 6.95178 6.97648 6.98041 7.00688 Beta virt. eigenvalues -- 7.05406 7.07903 7.08478 7.09415 7.09977 Beta virt. eigenvalues -- 7.12800 7.14788 7.15169 7.18993 7.21563 Beta virt. eigenvalues -- 7.23371 7.34100 7.34506 7.43329 7.43354 Beta virt. eigenvalues -- 7.47301 7.54147 7.56900 7.72634 7.82675 Beta virt. eigenvalues -- 7.86173 7.88966 7.98641 8.10414 8.31915 Beta virt. eigenvalues -- 8.51271 8.66095 14.41677 14.72618 15.46841 Beta virt. eigenvalues -- 15.57655 17.29521 17.55123 17.68953 18.16024 Beta virt. eigenvalues -- 19.13427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.398407 0.399915 0.391678 0.441338 -0.335857 -0.107586 2 H 0.399915 0.409068 -0.007066 -0.001804 -0.017718 -0.013897 3 H 0.391678 -0.007066 0.366618 -0.009368 -0.005881 -0.002404 4 H 0.441338 -0.001804 -0.009368 0.378053 -0.033631 -0.019366 5 C -0.335857 -0.017718 -0.005881 -0.033631 5.640473 0.321165 6 H -0.107586 -0.013897 -0.002404 -0.019366 0.321165 0.503259 7 C 0.070827 -0.020457 0.012332 -0.007464 -0.088781 -0.010382 8 H -0.047169 -0.025132 0.001991 -0.004021 -0.062895 0.022277 9 H 0.003749 0.005892 -0.009735 0.001820 0.010968 -0.009216 10 C -0.039464 0.003505 -0.002650 0.004493 0.062842 -0.003250 11 H -0.002150 -0.000859 0.000247 0.000387 -0.003249 0.004783 12 C -0.018579 -0.000506 0.000197 -0.000887 -0.039462 -0.002151 13 H -0.000506 0.000273 -0.000303 0.000115 0.003503 -0.000859 14 H -0.000887 0.000115 -0.000138 -0.000082 0.004492 0.000387 15 H 0.000197 -0.000303 0.000711 -0.000138 -0.002649 0.000247 16 O 0.012952 0.023427 -0.008859 0.015133 -0.063492 -0.086429 17 O 0.006684 -0.002290 0.002052 0.001008 -0.024586 -0.046495 18 H 0.005791 -0.000360 -0.000044 0.000215 -0.020713 0.003894 19 O 0.008926 0.000208 0.000281 0.000826 0.009936 0.003747 20 O 0.000979 0.000120 0.000604 -0.001322 0.036035 0.021204 7 8 9 10 11 12 1 C 0.070827 -0.047169 0.003749 -0.039464 -0.002150 -0.018579 2 H -0.020457 -0.025132 0.005892 0.003505 -0.000859 -0.000506 3 H 0.012332 0.001991 -0.009735 -0.002650 0.000247 0.000197 4 H -0.007464 -0.004021 0.001820 0.004493 0.000387 -0.000887 5 C -0.088781 -0.062895 0.010968 0.062842 -0.003249 -0.039462 6 H -0.010382 0.022277 -0.009216 -0.003250 0.004783 -0.002151 7 C 5.877118 0.420267 0.311763 -0.088762 -0.010378 0.070828 8 H 0.420267 0.576315 -0.042922 -0.062903 0.022280 -0.047176 9 H 0.311763 -0.042922 0.401806 0.010963 -0.009215 0.003745 10 C -0.088762 -0.062903 0.010963 5.640508 0.321159 -0.335894 11 H -0.010378 0.022280 -0.009215 0.321159 0.503256 -0.107595 12 C 0.070828 -0.047176 0.003745 -0.335894 -0.107595 6.398454 13 H -0.020455 -0.025132 0.005890 -0.017721 -0.013901 0.399919 14 H -0.007463 -0.004021 0.001820 -0.033635 -0.019365 0.441340 15 H 0.012329 0.001992 -0.009734 -0.005887 -0.002405 0.391691 16 O 0.074973 0.019187 -0.002855 0.009941 0.003747 0.008926 17 O -0.051964 -0.003431 -0.004456 0.036029 0.021209 0.000979 18 H 0.008603 -0.002742 0.002760 -0.020718 0.003895 0.005791 19 O 0.074968 0.019194 -0.002853 -0.063494 -0.086431 0.012952 20 O -0.051969 -0.003430 -0.004456 -0.024594 -0.046486 0.006688 13 14 15 16 17 18 1 C -0.000506 -0.000887 0.000197 0.012952 0.006684 0.005791 2 H 0.000273 0.000115 -0.000303 0.023427 -0.002290 -0.000360 3 H -0.000303 -0.000138 0.000711 -0.008859 0.002052 -0.000044 4 H 0.000115 -0.000082 -0.000138 0.015133 0.001008 0.000215 5 C 0.003503 0.004492 -0.002649 -0.063492 -0.024586 -0.020713 6 H -0.000859 0.000387 0.000247 -0.086429 -0.046495 0.003894 7 C -0.020455 -0.007463 0.012329 0.074973 -0.051964 0.008603 8 H -0.025132 -0.004021 0.001992 0.019187 -0.003431 -0.002742 9 H 0.005890 0.001820 -0.009734 -0.002855 -0.004456 0.002760 10 C -0.017721 -0.033635 -0.005887 0.009941 0.036029 -0.020718 11 H -0.013901 -0.019365 -0.002405 0.003747 0.021209 0.003895 12 C 0.399919 0.441340 0.391691 0.008926 0.000979 0.005791 13 H 0.409069 -0.001802 -0.007066 0.000208 0.000120 -0.000359 14 H -0.001802 0.378046 -0.009366 0.000826 -0.001322 0.000215 15 H -0.007066 -0.009366 0.366620 0.000281 0.000604 -0.000044 16 O 0.000208 0.000826 0.000281 8.597790 -0.305388 0.011580 17 O 0.000120 -0.001322 0.000604 -0.305388 8.961590 0.059171 18 H -0.000359 0.000215 -0.000044 0.011580 0.059171 0.524728 19 O 0.023425 0.015135 -0.008859 -0.012631 0.032422 0.011581 20 O -0.002290 0.001009 0.002052 0.032423 -0.243352 0.059174 19 20 1 C 0.008926 0.000979 2 H 0.000208 0.000120 3 H 0.000281 0.000604 4 H 0.000826 -0.001322 5 C 0.009936 0.036035 6 H 0.003747 0.021204 7 C 0.074968 -0.051969 8 H 0.019194 -0.003430 9 H -0.002853 -0.004456 10 C -0.063494 -0.024594 11 H -0.086431 -0.046486 12 C 0.012952 0.006688 13 H 0.023425 -0.002290 14 H 0.015135 0.001009 15 H -0.008859 0.002052 16 O -0.012631 0.032423 17 O 0.032422 -0.243352 18 H 0.011581 0.059174 19 O 8.597804 -0.305398 20 O -0.305398 8.961602 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018651 -0.000350 -0.003222 0.006688 -0.013062 -0.003897 2 H -0.000350 -0.000739 0.001337 -0.001726 0.003645 -0.000011 3 H -0.003222 0.001337 0.002028 -0.004604 0.008526 0.000544 4 H 0.006688 -0.001726 -0.004604 0.013804 -0.022121 -0.002222 5 C -0.013062 0.003645 0.008526 -0.022121 0.028240 0.003979 6 H -0.003897 -0.000011 0.000544 -0.002222 0.003979 0.003816 7 C 0.004476 -0.000140 -0.003009 0.003212 -0.005909 0.000863 8 H -0.001438 -0.000223 -0.000256 -0.000218 -0.000112 0.000520 9 H 0.000345 -0.000452 0.001382 -0.000581 -0.002418 0.000370 10 C 0.002644 -0.000306 -0.000876 0.002522 -0.006135 -0.001638 11 H 0.000620 -0.000008 -0.000023 0.000144 -0.001638 0.000332 12 C -0.000630 0.000067 -0.000104 -0.000004 0.002644 0.000620 13 H 0.000067 -0.000002 0.000049 -0.000023 -0.000306 -0.000008 14 H -0.000004 -0.000023 0.000025 -0.000001 0.002522 0.000144 15 H -0.000104 0.000049 -0.000113 0.000025 -0.000876 -0.000023 16 O 0.003145 -0.002097 -0.002120 0.010920 -0.022502 -0.002113 17 O -0.001013 0.000240 0.000314 -0.002818 0.002921 -0.000669 18 H -0.000893 -0.000033 0.000047 -0.000197 0.000887 -0.000765 19 O 0.000930 -0.000114 -0.000426 0.000784 -0.008829 -0.001770 20 O -0.001177 0.000118 0.000149 -0.000647 0.009392 0.003124 7 8 9 10 11 12 1 C 0.004476 -0.001438 0.000345 0.002644 0.000620 -0.000630 2 H -0.000140 -0.000223 -0.000452 -0.000306 -0.000008 0.000067 3 H -0.003009 -0.000256 0.001382 -0.000876 -0.000023 -0.000104 4 H 0.003212 -0.000218 -0.000581 0.002522 0.000144 -0.000004 5 C -0.005909 -0.000112 -0.002418 -0.006135 -0.001638 0.002644 6 H 0.000863 0.000520 0.000370 -0.001638 0.000332 0.000620 7 C 0.012725 -0.003951 0.006761 -0.005908 0.000862 0.004476 8 H -0.003951 0.008132 0.000941 -0.000113 0.000521 -0.001437 9 H 0.006761 0.000941 -0.008428 -0.002416 0.000370 0.000344 10 C -0.005908 -0.000113 -0.002416 0.028231 0.003977 -0.013058 11 H 0.000862 0.000521 0.000370 0.003977 0.003815 -0.003896 12 C 0.004476 -0.001437 0.000344 -0.013058 -0.003896 0.018651 13 H -0.000140 -0.000223 -0.000452 0.003646 -0.000011 -0.000350 14 H 0.003211 -0.000218 -0.000581 -0.022118 -0.002221 0.006687 15 H -0.003008 -0.000256 0.001382 0.008526 0.000544 -0.003221 16 O 0.005772 0.001257 0.000173 -0.008829 -0.001769 0.000930 17 O -0.002032 -0.000894 0.001163 0.009392 0.003124 -0.001177 18 H 0.000000 0.000487 -0.000544 0.000888 -0.000765 -0.000893 19 O 0.005771 0.001256 0.000173 -0.022500 -0.002113 0.003143 20 O -0.002033 -0.000894 0.001162 0.002924 -0.000669 -0.001014 13 14 15 16 17 18 1 C 0.000067 -0.000004 -0.000104 0.003145 -0.001013 -0.000893 2 H -0.000002 -0.000023 0.000049 -0.002097 0.000240 -0.000033 3 H 0.000049 0.000025 -0.000113 -0.002120 0.000314 0.000047 4 H -0.000023 -0.000001 0.000025 0.010920 -0.002818 -0.000197 5 C -0.000306 0.002522 -0.000876 -0.022502 0.002921 0.000887 6 H -0.000008 0.000144 -0.000023 -0.002113 -0.000669 -0.000765 7 C -0.000140 0.003211 -0.003008 0.005772 -0.002032 0.000000 8 H -0.000223 -0.000218 -0.000256 0.001257 -0.000894 0.000487 9 H -0.000452 -0.000581 0.001382 0.000173 0.001163 -0.000544 10 C 0.003646 -0.022118 0.008526 -0.008829 0.009392 0.000888 11 H -0.000011 -0.002221 0.000544 -0.001769 0.003124 -0.000765 12 C -0.000350 0.006687 -0.003221 0.000930 -0.001177 -0.000893 13 H -0.000739 -0.001726 0.001337 -0.000114 0.000118 -0.000033 14 H -0.001726 0.013802 -0.004603 0.000784 -0.000647 -0.000197 15 H 0.001337 -0.004603 0.002028 -0.000426 0.000149 0.000047 16 O -0.000114 0.000784 -0.000426 0.301570 -0.080338 -0.004375 17 O 0.000118 -0.000647 0.000149 -0.080338 0.424392 0.034081 18 H -0.000033 -0.000197 0.000047 -0.004375 0.034081 -0.128282 19 O -0.002096 0.010919 -0.002120 -0.029218 0.026247 -0.004375 20 O 0.000240 -0.002818 0.000314 0.026247 -0.079459 0.034081 19 20 1 C 0.000930 -0.001177 2 H -0.000114 0.000118 3 H -0.000426 0.000149 4 H 0.000784 -0.000647 5 C -0.008829 0.009392 6 H -0.001770 0.003124 7 C 0.005771 -0.002033 8 H 0.001256 -0.000894 9 H 0.000173 0.001162 10 C -0.022500 0.002924 11 H -0.002113 -0.000669 12 C 0.003143 -0.001014 13 H -0.002096 0.000240 14 H 0.010919 -0.002818 15 H -0.002120 0.000314 16 O -0.029218 0.026247 17 O 0.026247 -0.079459 18 H -0.004375 0.034081 19 O 0.301574 -0.080339 20 O -0.080339 0.424392 Mulliken charges and spin densities: 1 2 1 C -1.189244 0.011776 2 H 0.247870 -0.000767 3 H 0.269737 -0.000350 4 H 0.234695 0.002937 5 C 0.609502 -0.021149 6 H 0.421073 0.001195 7 C -0.575934 0.021997 8 H 0.247470 0.002879 9 H 0.334266 -0.001306 10 C 0.609531 -0.021148 11 H 0.421071 0.001195 12 C -1.189260 0.011776 13 H 0.247872 -0.000767 14 H 0.234695 0.002937 15 H 0.269729 -0.000350 16 O -0.331741 0.196895 17 O -0.438584 0.333094 18 H 0.347581 -0.070836 19 O -0.331738 0.196897 20 O -0.438592 0.333096 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.436942 0.013595 5 C 1.030575 -0.019954 7 C 0.005803 0.023570 10 C 1.030602 -0.019953 12 C -0.436964 0.013595 16 O -0.331741 0.196895 17 O -0.438584 0.333094 19 O -0.331738 0.196897 20 O -0.091011 0.262260 Electronic spatial extent (au): = 1314.1305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5825 Z= -1.3726 Tot= 4.7836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3249 YY= -57.3044 ZZ= -54.5563 XY= 0.0000 XZ= 0.0002 YZ= -0.4472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7369 YY= -2.2426 ZZ= 0.5056 XY= 0.0000 XZ= 0.0002 YZ= -0.4472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 6.9154 ZZZ= 1.6825 XYY= -0.0003 XXY= -6.7653 XXZ= -2.1124 XZZ= 0.0000 YZZ= 2.2976 YYZ= -1.2013 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.7676 YYYY= -590.3571 ZZZZ= -111.6525 XXXY= 0.0006 XXXZ= -0.0008 YYYX= -0.0009 YYYZ= 3.4168 ZZZX= 0.0000 ZZZY= -2.6439 XXYY= -274.3012 XXZZ= -182.6932 YYZZ= -113.9262 XXYZ= -0.3623 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 5.177790096634D+02 E-N=-2.202308244822D+03 KE= 4.949984902373D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00912 10.25177 3.65809 3.41962 2 H(1) -0.00014 -0.62574 -0.22328 -0.20872 3 H(1) 0.00015 0.66398 0.23693 0.22148 4 H(1) -0.00021 -0.92352 -0.32953 -0.30805 5 C(13) -0.00728 -8.18365 -2.92013 -2.72977 6 H(1) -0.00013 -0.57704 -0.20590 -0.19248 7 C(13) -0.00600 -6.74428 -2.40653 -2.24965 8 H(1) -0.00041 -1.83015 -0.65304 -0.61047 9 H(1) -0.00093 -4.16470 -1.48607 -1.38920 10 C(13) -0.00728 -8.18386 -2.92020 -2.72984 11 H(1) -0.00013 -0.57712 -0.20593 -0.19251 12 C(13) 0.00912 10.25264 3.65840 3.41991 13 H(1) -0.00014 -0.62576 -0.22329 -0.20873 14 H(1) -0.00021 -0.92359 -0.32956 -0.30808 15 H(1) 0.00015 0.66413 0.23698 0.22153 16 O(17) 0.02954 -17.90764 -6.38989 -5.97335 17 O(17) -0.00828 5.01982 1.79120 1.67443 18 H(1) -0.02591 -115.82782 -41.33025 -38.63600 19 O(17) 0.02954 -17.90797 -6.39001 -5.97345 20 O(17) -0.00828 5.01980 1.79119 1.67443 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005280 0.004323 -0.009603 2 Atom -0.000848 0.002589 -0.001741 3 Atom -0.000732 0.002504 -0.001772 4 Atom 0.003254 0.000325 -0.003579 5 Atom 0.001809 0.005363 -0.007172 6 Atom -0.004302 0.002157 0.002145 7 Atom 0.031800 -0.009699 -0.022101 8 Atom -0.002234 0.004349 -0.002115 9 Atom -0.001614 0.004780 -0.003166 10 Atom 0.001809 0.005363 -0.007172 11 Atom -0.004302 0.002156 0.002145 12 Atom 0.005280 0.004324 -0.009603 13 Atom -0.000848 0.002589 -0.001741 14 Atom 0.003254 0.000325 -0.003579 15 Atom -0.000732 0.002504 -0.001772 16 Atom 1.020544 -0.520517 -0.500027 17 Atom 1.501984 -0.776898 -0.725086 18 Atom 0.183699 -0.087790 -0.095908 19 Atom 1.020582 -0.520530 -0.500053 20 Atom 1.502038 -0.776912 -0.725126 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.013666 0.000968 -0.000498 2 Atom -0.003577 0.001471 -0.002359 3 Atom -0.002042 -0.000411 0.001625 4 Atom -0.004041 -0.001464 0.000802 5 Atom -0.001736 0.001029 0.006583 6 Atom -0.001635 -0.001704 0.008349 7 Atom 0.000000 0.000000 0.002748 8 Atom 0.000000 0.000000 -0.003641 9 Atom 0.000000 0.000000 0.003313 10 Atom 0.001736 -0.001029 0.006584 11 Atom 0.001635 0.001703 0.008350 12 Atom 0.013667 -0.000967 -0.000497 13 Atom 0.003577 -0.001471 -0.002359 14 Atom 0.004041 0.001464 0.000802 15 Atom 0.002042 0.000411 0.001625 16 Atom 0.039956 -0.233712 0.019233 17 Atom 0.119542 -0.303394 -0.005894 18 Atom 0.000001 -0.000012 -0.006978 19 Atom -0.039896 0.233646 0.019244 20 Atom -0.119475 0.303268 -0.005879 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.309 -0.467 -0.437 -0.2582 -0.2174 0.9413 1 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 0.6451 0.6865 0.3355 Bcc 0.0185 2.484 0.887 0.829 0.7192 -0.6938 0.0370 Baa -0.0031 -1.653 -0.590 -0.551 0.8408 0.5406 0.0283 2 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 -0.2083 0.2748 0.9387 Bcc 0.0059 3.124 1.115 1.042 -0.4997 0.7951 -0.3437 Baa -0.0024 -1.279 -0.456 -0.427 -0.2833 -0.4060 0.8689 3 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.8700 0.2724 0.4110 Bcc 0.0040 2.114 0.754 0.705 -0.4035 0.8723 0.2760 Baa -0.0039 -2.070 -0.739 -0.690 0.2085 0.0139 0.9779 4 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 0.5488 0.8260 -0.1287 Bcc 0.0064 3.396 1.212 1.133 0.8095 -0.5635 -0.1646 Baa -0.0102 -1.371 -0.489 -0.457 -0.1352 -0.3984 0.9072 5 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9741 0.1142 0.1953 Bcc 0.0084 1.128 0.402 0.376 -0.1814 0.9101 0.3726 Baa -0.0062 -3.308 -1.180 -1.103 0.0316 -0.7033 0.7102 6 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.9876 0.1313 0.0861 Bcc 0.0109 5.798 2.069 1.934 -0.1538 0.6986 0.6988 Baa -0.0227 -3.044 -1.086 -1.015 0.0000 -0.2071 0.9783 7 C(13) Bbb -0.0091 -1.223 -0.437 -0.408 0.0000 0.9783 0.2071 Bcc 0.0318 4.267 1.523 1.423 1.0000 0.0000 0.0000 Baa -0.0038 -2.002 -0.714 -0.668 0.0000 0.4100 0.9121 8 H(1) Bbb -0.0022 -1.192 -0.425 -0.398 1.0000 0.0000 0.0000 Bcc 0.0060 3.194 1.140 1.065 0.0000 0.9121 -0.4100 Baa -0.0044 -2.329 -0.831 -0.777 0.0000 -0.3406 0.9402 9 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 1.0000 0.0000 0.0000 Bcc 0.0060 3.190 1.138 1.064 0.0000 0.9402 0.3406 Baa -0.0102 -1.371 -0.489 -0.457 0.1352 -0.3984 0.9072 10 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9741 -0.1142 -0.1953 Bcc 0.0084 1.128 0.402 0.376 0.1814 0.9101 0.3727 Baa -0.0062 -3.308 -1.180 -1.103 -0.0315 -0.7034 0.7101 11 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.9876 -0.1312 -0.0861 Bcc 0.0109 5.798 2.069 1.934 0.1537 0.6986 0.6988 Baa -0.0098 -1.309 -0.467 -0.437 0.2582 -0.2174 0.9413 12 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 -0.6451 0.6865 0.3355 Bcc 0.0185 2.485 0.887 0.829 0.7192 0.6939 -0.0370 Baa -0.0031 -1.653 -0.590 -0.551 0.8408 -0.5405 -0.0283 13 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 0.2083 0.2748 0.9387 Bcc 0.0059 3.124 1.115 1.042 0.4996 0.7952 -0.3436 Baa -0.0039 -2.070 -0.739 -0.691 -0.2085 0.0138 0.9779 14 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 -0.5488 0.8260 -0.1287 Bcc 0.0064 3.396 1.212 1.133 0.8095 0.5635 0.1647 Baa -0.0024 -1.279 -0.456 -0.427 0.2834 -0.4061 0.8688 15 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.8700 -0.2723 -0.4110 Bcc 0.0040 2.114 0.754 0.705 0.4035 0.8723 0.2761 Baa -0.5541 40.097 14.308 13.375 0.1318 -0.6057 0.7847 16 O(17) Bbb -0.5024 36.351 12.971 12.125 0.0715 0.7954 0.6019 Bcc 1.0565 -76.448 -27.279 -25.500 0.9887 0.0232 -0.1482 Baa -0.7876 56.989 20.335 19.009 -0.1012 0.9085 -0.4054 17 O(17) Bbb -0.7611 55.074 19.652 18.371 0.0994 0.4147 0.9045 Bcc 1.5487 -112.062 -39.987 -37.380 0.9899 0.0512 -0.1322 Baa -0.0999 -53.314 -19.024 -17.784 0.0000 0.4986 0.8668 18 H(1) Bbb -0.0838 -44.699 -15.950 -14.910 0.0000 0.8668 -0.4986 Bcc 0.1837 98.013 34.973 32.694 1.0000 0.0000 0.0000 Baa -0.5541 40.097 14.308 13.375 -0.1318 -0.6057 0.7847 19 O(17) Bbb -0.5024 36.352 12.971 12.126 -0.0715 0.7954 0.6019 Bcc 1.0565 -76.449 -27.279 -25.501 0.9887 -0.0232 0.1481 Baa -0.7876 56.989 20.335 19.010 0.1011 0.9085 -0.4054 20 O(17) Bbb -0.7611 55.074 19.652 18.371 -0.0993 0.4147 0.9045 Bcc 1.5487 -112.063 -39.987 -37.380 0.9899 -0.0512 0.1322 --------------------------------------------------------------------------------- 1\1\GINC-NODE380\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,2.5265143132,-1.305969053,0.0098144508\H,2.5572144749,-1 .5846518194,1.0632468895\H,2.5335774384,-2.2173454122,-0.5875153544\H, 3.4190049554,-0.7288878804,-0.2233316183\C,1.2795104191,-0.4960458671, -0.2898155842\H,1.280700519,-0.1527543066,-1.3244027776\C,0.0000227684 ,-1.2598068469,0.0246710015\H,0.0000210758,-1.5347418708,1.0822859558\ H,0.0000329265,-2.1894566439,-0.5492172694\C,-1.2794751784,-0.49606788 2,-0.2898219148\H,-1.2806459678,-0.1527345276,-1.3243952323\C,-2.52646 9367,-1.3060313722,0.0097394125\H,-2.5571681104,-1.584807753,1.0631471 542\H,-3.4189654095,-0.7289383639,-0.2233572058\H,-2.5335230217,-2.217 3544664,-0.5876718371\O,1.3301202953,0.6899560159,0.5317311753\O,1.172 9069236,1.8146538965,-0.2051816878\H,-0.0000475478,1.9501473798,-0.243 9449748\O,-1.3301224426,0.6899003212,0.5317719294\O,-1.1729940645,1.81 46304518,-0.2051025123\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.842 911\S2=0.757284\S2-1=0.\S2A=0.750033\RMSD=6.678e-09\RMSF=1.558e-05\Dip ole=0.000024,-1.8011752,-0.5456749\Quadrupole=1.2913712,-1.6651807,0.3 738095,-0.0000038,0.0001321,-0.3389099\PG=C01 [X(C5H11O4)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 4 days 15 hours 38 minutes 3.6 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:03:24 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: "24-hp-rs-avtz-17ooh-ts01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.5265143132,-1.305969053,0.0098144508 H,0,2.5572144749,-1.5846518194,1.0632468895 H,0,2.5335774384,-2.2173454122,-0.5875153544 H,0,3.4190049554,-0.7288878804,-0.2233316183 C,0,1.2795104191,-0.4960458671,-0.2898155842 H,0,1.280700519,-0.1527543066,-1.3244027776 C,0,0.0000227684,-1.2598068469,0.0246710015 H,0,0.0000210758,-1.5347418708,1.0822859558 H,0,0.0000329265,-2.1894566439,-0.5492172694 C,0,-1.2794751784,-0.496067882,-0.2898219148 H,0,-1.2806459678,-0.1527345276,-1.3243952323 C,0,-2.526469367,-1.3060313722,0.0097394125 H,0,-2.5571681104,-1.584807753,1.0631471542 H,0,-3.4189654095,-0.7289383639,-0.2233572058 H,0,-2.5335230217,-2.2173544664,-0.5876718371 O,0,1.3301202953,0.6899560159,0.5317311753 O,0,1.1729069236,1.8146538965,-0.2051816878 H,0,-0.0000475478,1.9501473798,-0.2439449748 O,0,-1.3301224426,0.6899003212,0.5317719294 O,0,-1.1729940645,1.8146304518,-0.2051025123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5229 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4436 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5168 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4436 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3538 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1814 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1814 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3538 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4045 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6358 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5209 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7113 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0978 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4147 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7779 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.4651 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.3033 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.7842 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.3412 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.9016 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0284 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.558 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.3122 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.1158 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.0283 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.558 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.7843 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.4653 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.9009 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7778 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.3412 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 107.3038 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.5211 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.4145 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.0977 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6358 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.4045 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.7113 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.6341 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.2055 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 111.634 calculate D2E/DX2 analytically ! ! A34 A(18,20,19) 103.2051 calculate D2E/DX2 analytically ! ! A35 L(17,18,20,7,-1) 166.5575 calculate D2E/DX2 analytically ! ! A36 L(17,18,20,7,-2) 177.3268 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 175.8249 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.5926 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.1417 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -64.4439 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 60.1386 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 179.8729 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 55.6011 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.8164 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -60.0821 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 58.9876 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -57.3829 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,10) -178.7194 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.4333 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.1961 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -54.1403 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -59.8144 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -176.1849 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 62.4786 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 127.2303 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 8.6399 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -110.7835 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 54.1376 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 178.7167 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -62.481 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 176.4307 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -58.9902 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 59.8121 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -67.1988 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.3803 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 176.1826 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 59.5893 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) 179.8131 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -60.1421 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -175.8281 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -55.6042 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 64.4406 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -60.1447 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 60.0792 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -179.876 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 110.7872 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -8.636 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -127.2265 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 87.2462 calculate D2E/DX2 analytically ! ! D44 D(16,17,20,19) -0.0024 calculate D2E/DX2 analytically ! ! D45 D(10,19,20,18) -87.2431 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 2.526514 -1.305969 0.009814 2 1 0 2.557214 -1.584652 1.063247 3 1 0 2.533577 -2.217345 -0.587515 4 1 0 3.419005 -0.728888 -0.223332 5 6 0 1.279510 -0.496046 -0.289816 6 1 0 1.280701 -0.152754 -1.324403 7 6 0 0.000023 -1.259807 0.024671 8 1 0 0.000021 -1.534742 1.082286 9 1 0 0.000033 -2.189457 -0.549217 10 6 0 -1.279475 -0.496068 -0.289822 11 1 0 -1.280646 -0.152735 -1.324395 12 6 0 -2.526469 -1.306031 0.009739 13 1 0 -2.557168 -1.584808 1.063147 14 1 0 -3.418965 -0.728938 -0.223357 15 1 0 -2.533523 -2.217354 -0.587672 16 8 0 1.330120 0.689956 0.531731 17 8 0 1.172907 1.814654 -0.205182 18 1 0 -0.000048 1.950147 -0.243945 19 8 0 -1.330122 0.689900 0.531772 20 8 0 -1.172994 1.814630 -0.205103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090104 0.000000 3 H 1.089706 1.768015 0.000000 4 H 1.088081 1.769265 1.769779 0.000000 5 C 1.516830 2.156008 2.150391 2.153154 0.000000 6 H 2.159188 3.062791 2.524924 2.473183 1.090056 7 C 2.526957 2.779099 2.776788 3.468835 1.522932 8 H 2.754215 2.557751 3.110159 3.747464 2.144445 9 H 2.734259 3.083019 2.533987 3.732135 2.138222 10 C 3.902727 4.211413 4.194137 4.704715 2.558986 11 H 4.195776 4.741349 4.399308 4.861174 2.782556 12 C 5.052984 5.199168 5.176029 5.977966 3.902729 13 H 5.199143 5.114383 5.388922 6.172704 4.211415 14 H 5.977965 6.172708 6.146603 6.837970 4.704714 15 H 5.176059 5.389012 5.067100 6.146614 4.194144 16 O 2.384842 2.638581 3.339674 2.635655 1.443642 17 O 3.408337 3.883362 4.272543 3.393360 2.314705 18 H 4.129189 4.554464 4.889304 4.343682 2.761020 19 O 4.373738 4.535134 4.963170 5.013716 2.981888 20 O 4.844656 5.203680 5.490149 5.249407 3.370635 6 7 8 9 10 6 H 0.000000 7 C 2.164648 0.000000 8 H 3.056498 1.092767 0.000000 9 H 2.527682 1.092518 1.757969 0.000000 10 C 2.782575 1.522931 2.144443 2.138222 0.000000 11 H 2.561346 2.164648 3.056496 2.527702 1.090056 12 C 4.195775 2.526959 2.754236 2.734243 1.516830 13 H 4.741351 2.779080 2.557751 3.082953 2.156010 14 H 4.861188 3.468835 3.747465 3.732137 2.153152 15 H 4.399278 2.776818 3.110235 2.534001 2.150390 16 O 2.039077 2.414093 2.649822 3.350910 2.981877 17 O 2.266047 3.298606 3.775141 4.186513 3.370575 18 H 2.688847 3.221174 3.728718 4.150845 2.760980 19 O 3.312378 2.414083 2.649789 3.350902 1.443642 20 O 3.338271 3.298625 3.775133 4.186540 2.314701 11 12 13 14 15 11 H 0.000000 12 C 2.159186 0.000000 13 H 3.062793 1.090104 0.000000 14 H 2.473197 1.088081 1.769266 0.000000 15 H 2.524900 1.089706 1.768015 1.769778 0.000000 16 O 3.312315 4.373754 4.535192 5.013705 4.963190 17 O 3.338140 4.844611 5.203697 5.249332 5.490083 18 H 2.688758 4.129148 4.554477 4.343607 4.889245 19 O 2.039078 2.384850 2.638617 2.635638 3.339679 20 O 2.266038 3.408311 3.883372 3.393297 4.272505 16 17 18 19 20 16 O 0.000000 17 O 1.353773 0.000000 18 H 1.989749 1.181390 0.000000 19 O 2.660243 2.841360 1.989738 0.000000 20 O 2.841373 2.345901 1.181388 1.353769 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 2.526510 -1.302493 0.011720 2 1 0 2.557214 -1.577873 1.066020 3 1 0 2.533569 -2.215737 -0.582751 4 1 0 3.419001 -0.726147 -0.223237 5 6 0 1.279507 -0.493510 -0.290442 6 1 0 1.280693 -0.153463 -1.326100 7 6 0 0.000019 -1.256279 0.026442 8 1 0 0.000021 -1.527898 1.084914 9 1 0 0.000025 -2.187723 -0.544530 10 6 0 -1.279479 -0.493527 -0.290437 11 1 0 -1.280653 -0.153437 -1.326082 12 6 0 -2.526473 -1.302545 0.011666 13 1 0 -2.557168 -1.578019 1.065942 14 1 0 -3.418969 -0.726183 -0.223234 15 1 0 -2.533531 -2.215736 -0.582886 16 8 0 1.330122 0.695061 0.527384 17 8 0 1.172908 1.817444 -0.213049 18 1 0 -0.000046 1.952818 -0.252232 19 8 0 -1.330120 0.695010 0.527436 20 8 0 -1.172993 1.817425 -0.212960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1662244 1.3785232 0.9043115 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.7909533831 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.7790096634 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-17ooh-ts01.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 = 0.7573 S= 0.5036 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) = -497.842910987 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7573 S= 0.5036 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7573, 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 0.89599903D+02 **** Warning!!: The largest beta MO coefficient is 0.89765137D+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= 1.17D+02 7.92D+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= 2.21D+01 4.85D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D+00 2.88D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-02 4.17D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 5.81D-04 2.97D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 8.04D-06 3.62D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-07 3.83D-05. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.12D-10 4.19D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.11D-12 2.13D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.94D-14 2.20D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.58D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 63 vectors. Isotropic polarizability for W= 0.000000 97.17 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 -- -19.34862 -19.34862 -19.31219 -19.31218 -10.36003 Alpha occ. eigenvalues -- -10.36003 -10.30883 -10.29432 -10.29432 -1.28481 Alpha occ. eigenvalues -- -1.26248 -1.02801 -0.98251 -0.90296 -0.85336 Alpha occ. eigenvalues -- -0.81103 -0.71600 -0.71045 -0.67426 -0.61151 Alpha occ. eigenvalues -- -0.60375 -0.59195 -0.56047 -0.54805 -0.52737 Alpha occ. eigenvalues -- -0.51434 -0.50932 -0.50231 -0.49313 -0.49121 Alpha occ. eigenvalues -- -0.45275 -0.44004 -0.43429 -0.40199 -0.38369 Alpha occ. eigenvalues -- -0.36669 -0.33352 Alpha virt. eigenvalues -- 0.02467 0.03265 0.03510 0.04341 0.05270 Alpha virt. eigenvalues -- 0.05399 0.05711 0.06683 0.07579 0.07857 Alpha virt. eigenvalues -- 0.08080 0.09137 0.10469 0.10890 0.11106 Alpha virt. eigenvalues -- 0.11779 0.12192 0.12212 0.12850 0.13616 Alpha virt. eigenvalues -- 0.13746 0.13835 0.14362 0.14528 0.14690 Alpha virt. eigenvalues -- 0.15879 0.15891 0.16860 0.17358 0.18028 Alpha virt. eigenvalues -- 0.18733 0.19401 0.19791 0.19889 0.20534 Alpha virt. eigenvalues -- 0.21098 0.21389 0.22708 0.22850 0.22986 Alpha virt. eigenvalues -- 0.23258 0.23889 0.24394 0.24418 0.24463 Alpha virt. eigenvalues -- 0.25308 0.26663 0.27242 0.27931 0.28575 Alpha virt. eigenvalues -- 0.28936 0.29059 0.29589 0.30403 0.30874 Alpha virt. eigenvalues -- 0.31270 0.31341 0.31763 0.31993 0.32614 Alpha virt. eigenvalues -- 0.34620 0.34743 0.34981 0.35367 0.35834 Alpha virt. eigenvalues -- 0.36175 0.36602 0.36925 0.37435 0.37490 Alpha virt. eigenvalues -- 0.39130 0.39350 0.39523 0.40092 0.40205 Alpha virt. eigenvalues -- 0.40715 0.40970 0.41763 0.42283 0.42314 Alpha virt. eigenvalues -- 0.43174 0.43266 0.44230 0.44574 0.44741 Alpha virt. eigenvalues -- 0.45056 0.45876 0.46142 0.46493 0.47386 Alpha virt. eigenvalues -- 0.47610 0.47629 0.48538 0.49605 0.49690 Alpha virt. eigenvalues -- 0.50368 0.50583 0.51607 0.52066 0.53145 Alpha virt. eigenvalues -- 0.53179 0.53502 0.53830 0.53830 0.54119 Alpha virt. eigenvalues -- 0.55584 0.55839 0.57593 0.57982 0.58080 Alpha virt. eigenvalues -- 0.58304 0.58527 0.59374 0.59677 0.61566 Alpha virt. eigenvalues -- 0.62599 0.63405 0.63663 0.64639 0.65069 Alpha virt. eigenvalues -- 0.65975 0.66254 0.67314 0.67573 0.68939 Alpha virt. eigenvalues -- 0.70294 0.70346 0.71238 0.72168 0.72986 Alpha virt. eigenvalues -- 0.74022 0.75360 0.75722 0.76258 0.76901 Alpha virt. eigenvalues -- 0.78096 0.78298 0.78407 0.79284 0.79872 Alpha virt. eigenvalues -- 0.80111 0.81167 0.83008 0.83421 0.83460 Alpha virt. eigenvalues -- 0.84140 0.84368 0.85032 0.85968 0.86451 Alpha virt. eigenvalues -- 0.87499 0.87942 0.88365 0.89056 0.89663 Alpha virt. eigenvalues -- 0.90353 0.91171 0.91465 0.92143 0.92498 Alpha virt. eigenvalues -- 0.93317 0.93541 0.93726 0.94851 0.95752 Alpha virt. eigenvalues -- 0.95952 0.96407 0.97479 0.98206 0.98333 Alpha virt. eigenvalues -- 0.98770 0.99531 1.00005 1.02089 1.02801 Alpha virt. eigenvalues -- 1.02874 1.03700 1.04481 1.05009 1.06002 Alpha virt. eigenvalues -- 1.06341 1.07088 1.07551 1.07908 1.08334 Alpha virt. eigenvalues -- 1.09016 1.10012 1.11303 1.12228 1.12832 Alpha virt. eigenvalues -- 1.12856 1.14010 1.14539 1.15311 1.15461 Alpha virt. eigenvalues -- 1.15635 1.16921 1.17357 1.17839 1.18730 Alpha virt. eigenvalues -- 1.19206 1.20813 1.20950 1.21599 1.22549 Alpha virt. eigenvalues -- 1.24040 1.24874 1.24994 1.25383 1.25927 Alpha virt. eigenvalues -- 1.26314 1.27413 1.28993 1.29492 1.30743 Alpha virt. eigenvalues -- 1.30958 1.32088 1.32804 1.33679 1.34250 Alpha virt. eigenvalues -- 1.35302 1.35858 1.35879 1.36447 1.37781 Alpha virt. eigenvalues -- 1.37927 1.40894 1.42176 1.42768 1.43349 Alpha virt. eigenvalues -- 1.44445 1.44516 1.46839 1.47266 1.48128 Alpha virt. eigenvalues -- 1.48635 1.48818 1.49591 1.50624 1.52123 Alpha virt. eigenvalues -- 1.52630 1.53005 1.53043 1.54548 1.54707 Alpha virt. eigenvalues -- 1.54862 1.55660 1.56432 1.57309 1.57873 Alpha virt. eigenvalues -- 1.58164 1.58737 1.59147 1.60048 1.60210 Alpha virt. eigenvalues -- 1.61767 1.62556 1.62787 1.63024 1.63729 Alpha virt. eigenvalues -- 1.63950 1.64518 1.66964 1.68113 1.68124 Alpha virt. eigenvalues -- 1.69049 1.69554 1.70988 1.71476 1.72026 Alpha virt. eigenvalues -- 1.73462 1.74750 1.75100 1.75696 1.77715 Alpha virt. eigenvalues -- 1.77756 1.78470 1.78779 1.80437 1.81511 Alpha virt. eigenvalues -- 1.81932 1.83113 1.83796 1.85044 1.85395 Alpha virt. eigenvalues -- 1.86382 1.86840 1.88080 1.88511 1.90337 Alpha virt. eigenvalues -- 1.90617 1.91931 1.92249 1.93139 1.94672 Alpha virt. eigenvalues -- 1.95361 1.97340 1.98398 1.99744 2.01816 Alpha virt. eigenvalues -- 2.02189 2.02862 2.04704 2.05573 2.07960 Alpha virt. eigenvalues -- 2.08526 2.09421 2.09614 2.10398 2.10884 Alpha virt. eigenvalues -- 2.11490 2.12127 2.15346 2.16281 2.16318 Alpha virt. eigenvalues -- 2.18118 2.18351 2.20105 2.20148 2.20752 Alpha virt. eigenvalues -- 2.20787 2.22079 2.24045 2.26372 2.27363 Alpha virt. eigenvalues -- 2.28726 2.29098 2.31030 2.32640 2.34581 Alpha virt. eigenvalues -- 2.36212 2.36915 2.38088 2.38340 2.40957 Alpha virt. eigenvalues -- 2.41280 2.42869 2.43505 2.45437 2.45507 Alpha virt. eigenvalues -- 2.47966 2.48722 2.49356 2.50249 2.51590 Alpha virt. eigenvalues -- 2.54311 2.55180 2.59050 2.59834 2.60490 Alpha virt. eigenvalues -- 2.62207 2.64399 2.65729 2.66304 2.67569 Alpha virt. eigenvalues -- 2.70272 2.73867 2.74134 2.77038 2.81229 Alpha virt. eigenvalues -- 2.83370 2.83814 2.84893 2.85816 2.87952 Alpha virt. eigenvalues -- 2.90697 2.93212 2.93532 2.95449 2.95939 Alpha virt. eigenvalues -- 2.98687 2.99928 3.00400 3.01228 3.04705 Alpha virt. eigenvalues -- 3.06885 3.07611 3.11655 3.12396 3.13437 Alpha virt. eigenvalues -- 3.17258 3.18164 3.19687 3.21449 3.23225 Alpha virt. eigenvalues -- 3.24155 3.25758 3.26306 3.28681 3.28684 Alpha virt. eigenvalues -- 3.28996 3.32685 3.33054 3.33780 3.36084 Alpha virt. eigenvalues -- 3.36363 3.37912 3.39909 3.41112 3.43372 Alpha virt. eigenvalues -- 3.44202 3.44819 3.46947 3.49159 3.49529 Alpha virt. eigenvalues -- 3.50036 3.50956 3.52231 3.52658 3.53464 Alpha virt. eigenvalues -- 3.54233 3.54901 3.56644 3.58405 3.59712 Alpha virt. eigenvalues -- 3.61944 3.63232 3.64731 3.65694 3.66371 Alpha virt. eigenvalues -- 3.66731 3.68172 3.68773 3.71957 3.73211 Alpha virt. eigenvalues -- 3.74703 3.75677 3.76108 3.76792 3.79549 Alpha virt. eigenvalues -- 3.81587 3.82186 3.84956 3.85342 3.88279 Alpha virt. eigenvalues -- 3.88532 3.89735 3.92461 3.94674 3.95119 Alpha virt. eigenvalues -- 3.96172 3.97649 3.98861 4.00619 4.01750 Alpha virt. eigenvalues -- 4.02309 4.02484 4.03617 4.04827 4.07740 Alpha virt. eigenvalues -- 4.07867 4.08689 4.09528 4.10074 4.11086 Alpha virt. eigenvalues -- 4.11913 4.14511 4.15995 4.17223 4.17338 Alpha virt. eigenvalues -- 4.19493 4.22373 4.22432 4.23495 4.23738 Alpha virt. eigenvalues -- 4.24977 4.26354 4.27618 4.34586 4.36046 Alpha virt. eigenvalues -- 4.37394 4.37640 4.40321 4.40929 4.41981 Alpha virt. eigenvalues -- 4.42622 4.45432 4.47571 4.47930 4.48541 Alpha virt. eigenvalues -- 4.50547 4.51509 4.53899 4.54827 4.55802 Alpha virt. eigenvalues -- 4.57482 4.57939 4.59594 4.61322 4.61932 Alpha virt. eigenvalues -- 4.62235 4.64538 4.67135 4.68154 4.69742 Alpha virt. eigenvalues -- 4.73453 4.74849 4.76519 4.78832 4.80043 Alpha virt. eigenvalues -- 4.82479 4.84756 4.85775 4.87301 4.89366 Alpha virt. eigenvalues -- 4.90564 4.90834 4.96554 4.97465 4.97782 Alpha virt. eigenvalues -- 5.01309 5.02377 5.02383 5.04422 5.05183 Alpha virt. eigenvalues -- 5.06598 5.08051 5.09264 5.11395 5.11893 Alpha virt. eigenvalues -- 5.14068 5.16243 5.16405 5.18334 5.19317 Alpha virt. eigenvalues -- 5.21107 5.21987 5.24546 5.24666 5.25167 Alpha virt. eigenvalues -- 5.29026 5.30230 5.33258 5.34014 5.36003 Alpha virt. eigenvalues -- 5.40211 5.43126 5.43692 5.47228 5.47283 Alpha virt. eigenvalues -- 5.50413 5.54430 5.56107 5.57620 5.58661 Alpha virt. eigenvalues -- 5.60093 5.63228 5.65356 5.74155 5.76140 Alpha virt. eigenvalues -- 5.79579 5.79680 5.81427 5.84865 5.85238 Alpha virt. eigenvalues -- 5.88556 5.91087 5.92671 5.94967 5.95869 Alpha virt. eigenvalues -- 5.98430 6.02105 6.04095 6.09055 6.15236 Alpha virt. eigenvalues -- 6.17348 6.25107 6.26682 6.29981 6.34810 Alpha virt. eigenvalues -- 6.35001 6.38621 6.38648 6.45363 6.46188 Alpha virt. eigenvalues -- 6.48452 6.51600 6.54222 6.54808 6.57707 Alpha virt. eigenvalues -- 6.58434 6.59923 6.63780 6.67218 6.68755 Alpha virt. eigenvalues -- 6.69063 6.76355 6.80341 6.81113 6.88527 Alpha virt. eigenvalues -- 6.93559 6.95598 6.97028 6.98637 7.04196 Alpha virt. eigenvalues -- 7.06237 7.07174 7.08118 7.08298 7.12203 Alpha virt. eigenvalues -- 7.12934 7.13383 7.17628 7.20439 7.21497 Alpha virt. eigenvalues -- 7.32249 7.32585 7.41139 7.41857 7.45529 Alpha virt. eigenvalues -- 7.52347 7.55074 7.70498 7.81989 7.85582 Alpha virt. eigenvalues -- 7.87829 7.96878 8.08492 8.31400 8.50652 Alpha virt. eigenvalues -- 8.64069 14.40564 14.71636 15.45992 15.56840 Alpha virt. eigenvalues -- 17.29501 17.55093 17.68937 18.15980 19.13384 Beta occ. eigenvalues -- -19.34283 -19.34282 -19.30371 -19.30371 -10.36020 Beta occ. eigenvalues -- -10.36019 -10.30855 -10.29412 -10.29411 -1.26903 Beta occ. eigenvalues -- -1.24642 -1.01364 -0.96562 -0.89580 -0.84676 Beta occ. eigenvalues -- -0.80987 -0.71259 -0.70654 -0.66036 -0.59718 Beta occ. eigenvalues -- -0.59022 -0.58657 -0.55369 -0.53105 -0.51794 Beta occ. eigenvalues -- -0.50350 -0.50349 -0.50010 -0.49045 -0.47515 Beta occ. eigenvalues -- -0.45012 -0.43808 -0.41244 -0.37466 -0.35633 Beta occ. eigenvalues -- -0.34495 Beta virt. eigenvalues -- -0.07894 0.02472 0.03285 0.03504 0.04358 Beta virt. eigenvalues -- 0.05298 0.05393 0.05739 0.06693 0.07598 Beta virt. eigenvalues -- 0.07867 0.08081 0.09143 0.10492 0.10974 Beta virt. eigenvalues -- 0.11180 0.11822 0.12262 0.12358 0.12872 Beta virt. eigenvalues -- 0.13617 0.13754 0.14010 0.14484 0.14965 Beta virt. eigenvalues -- 0.14966 0.15941 0.16054 0.16899 0.17394 Beta virt. eigenvalues -- 0.18089 0.18776 0.19499 0.19854 0.19922 Beta virt. eigenvalues -- 0.20559 0.21292 0.21504 0.22738 0.22987 Beta virt. eigenvalues -- 0.23094 0.23610 0.23922 0.24409 0.24422 Beta virt. eigenvalues -- 0.24510 0.25338 0.26779 0.27267 0.27971 Beta virt. eigenvalues -- 0.28685 0.29043 0.29068 0.29656 0.30437 Beta virt. eigenvalues -- 0.30966 0.31308 0.31353 0.31847 0.32057 Beta virt. eigenvalues -- 0.32647 0.34646 0.34829 0.35044 0.35472 Beta virt. eigenvalues -- 0.35886 0.36275 0.36710 0.36984 0.37523 Beta virt. eigenvalues -- 0.37704 0.39205 0.39404 0.39631 0.40203 Beta virt. eigenvalues -- 0.40239 0.40751 0.41012 0.41923 0.42299 Beta virt. eigenvalues -- 0.42445 0.43224 0.43450 0.44265 0.44762 Beta virt. eigenvalues -- 0.44960 0.45129 0.46044 0.46136 0.46641 Beta virt. eigenvalues -- 0.47404 0.47652 0.47669 0.48565 0.49671 Beta virt. eigenvalues -- 0.49719 0.50609 0.50674 0.51864 0.52083 Beta virt. eigenvalues -- 0.53203 0.53231 0.53545 0.53841 0.53849 Beta virt. eigenvalues -- 0.54153 0.55623 0.55951 0.57646 0.58023 Beta virt. eigenvalues -- 0.58158 0.58356 0.58574 0.59485 0.59866 Beta virt. eigenvalues -- 0.61874 0.62682 0.63454 0.63695 0.64690 Beta virt. eigenvalues -- 0.65143 0.66052 0.66332 0.67377 0.67612 Beta virt. eigenvalues -- 0.69136 0.70374 0.70390 0.71324 0.72231 Beta virt. eigenvalues -- 0.73024 0.74046 0.75382 0.75762 0.76282 Beta virt. eigenvalues -- 0.76979 0.78210 0.78366 0.78470 0.79330 Beta virt. eigenvalues -- 0.79893 0.80177 0.81226 0.83043 0.83447 Beta virt. eigenvalues -- 0.83497 0.84173 0.84420 0.85132 0.86016 Beta virt. eigenvalues -- 0.86521 0.87587 0.88019 0.88407 0.89129 Beta virt. eigenvalues -- 0.89720 0.90429 0.91258 0.91553 0.92211 Beta virt. eigenvalues -- 0.92590 0.93376 0.93614 0.93765 0.94888 Beta virt. eigenvalues -- 0.95788 0.96098 0.96576 0.97526 0.98386 Beta virt. eigenvalues -- 0.98524 0.98798 0.99568 1.00104 1.02222 Beta virt. eigenvalues -- 1.02844 1.02944 1.03749 1.04541 1.05078 Beta virt. eigenvalues -- 1.06160 1.06404 1.07154 1.07617 1.07941 Beta virt. eigenvalues -- 1.08390 1.09141 1.10032 1.11404 1.12441 Beta virt. eigenvalues -- 1.12918 1.12940 1.14050 1.14583 1.15431 Beta virt. eigenvalues -- 1.15633 1.15661 1.17014 1.17391 1.17974 Beta virt. eigenvalues -- 1.18777 1.19294 1.20840 1.21018 1.21654 Beta virt. eigenvalues -- 1.22628 1.24053 1.24896 1.25029 1.25445 Beta virt. eigenvalues -- 1.26030 1.26316 1.27461 1.29055 1.29607 Beta virt. eigenvalues -- 1.30800 1.31105 1.32166 1.32834 1.33733 Beta virt. eigenvalues -- 1.34309 1.35394 1.35953 1.36143 1.36502 Beta virt. eigenvalues -- 1.37838 1.38034 1.40964 1.42544 1.42785 Beta virt. eigenvalues -- 1.43508 1.44514 1.44559 1.46909 1.47360 Beta virt. eigenvalues -- 1.48189 1.48693 1.48851 1.49663 1.50701 Beta virt. eigenvalues -- 1.52230 1.52685 1.53059 1.53234 1.54577 Beta virt. eigenvalues -- 1.54769 1.54927 1.55664 1.56525 1.57339 Beta virt. eigenvalues -- 1.57946 1.58188 1.58841 1.59185 1.60100 Beta virt. eigenvalues -- 1.60234 1.61856 1.62679 1.62872 1.63061 Beta virt. eigenvalues -- 1.63802 1.64032 1.64601 1.67006 1.68203 Beta virt. eigenvalues -- 1.68434 1.69126 1.69613 1.71076 1.71502 Beta virt. eigenvalues -- 1.72066 1.73521 1.74840 1.75197 1.75989 Beta virt. eigenvalues -- 1.77817 1.77868 1.78530 1.78849 1.80482 Beta virt. eigenvalues -- 1.81566 1.82095 1.83271 1.83908 1.85110 Beta virt. eigenvalues -- 1.85596 1.86488 1.86946 1.88393 1.88985 Beta virt. eigenvalues -- 1.90482 1.90776 1.91999 1.92381 1.93281 Beta virt. eigenvalues -- 1.94812 1.95443 1.97425 1.98462 1.99802 Beta virt. eigenvalues -- 2.01935 2.02350 2.02942 2.04844 2.05769 Beta virt. eigenvalues -- 2.08147 2.08613 2.09496 2.09668 2.10444 Beta virt. eigenvalues -- 2.10952 2.11730 2.12201 2.15495 2.16480 Beta virt. eigenvalues -- 2.16496 2.18349 2.18559 2.20206 2.20313 Beta virt. eigenvalues -- 2.21047 2.21112 2.22459 2.24200 2.26661 Beta virt. eigenvalues -- 2.27527 2.28979 2.29341 2.31228 2.32917 Beta virt. eigenvalues -- 2.34775 2.36439 2.37140 2.38322 2.38638 Beta virt. eigenvalues -- 2.41252 2.41744 2.43098 2.43732 2.45768 Beta virt. eigenvalues -- 2.45886 2.48145 2.49040 2.49514 2.50631 Beta virt. eigenvalues -- 2.51800 2.54746 2.55565 2.59454 2.60153 Beta virt. eigenvalues -- 2.60806 2.62570 2.64641 2.65910 2.66672 Beta virt. eigenvalues -- 2.67931 2.70463 2.74209 2.74556 2.77758 Beta virt. eigenvalues -- 2.81640 2.83600 2.84218 2.85167 2.86347 Beta virt. eigenvalues -- 2.88158 2.91048 2.93559 2.94003 2.95754 Beta virt. eigenvalues -- 2.96185 2.98988 3.00512 3.00662 3.01668 Beta virt. eigenvalues -- 3.04980 3.07199 3.07941 3.11871 3.12725 Beta virt. eigenvalues -- 3.13662 3.17399 3.18747 3.19852 3.21627 Beta virt. eigenvalues -- 3.23333 3.24445 3.25920 3.26428 3.28864 Beta virt. eigenvalues -- 3.29061 3.29555 3.32772 3.33317 3.33952 Beta virt. eigenvalues -- 3.36520 3.36612 3.38455 3.40066 3.41260 Beta virt. eigenvalues -- 3.43441 3.44235 3.44933 3.47104 3.49229 Beta virt. eigenvalues -- 3.49644 3.50114 3.51030 3.52399 3.52825 Beta virt. eigenvalues -- 3.53601 3.54300 3.55056 3.56691 3.58470 Beta virt. eigenvalues -- 3.59754 3.62046 3.63351 3.64857 3.65792 Beta virt. eigenvalues -- 3.66443 3.66777 3.68206 3.68886 3.72000 Beta virt. eigenvalues -- 3.73298 3.74764 3.75788 3.76209 3.76890 Beta virt. eigenvalues -- 3.79587 3.81643 3.82248 3.84980 3.85456 Beta virt. eigenvalues -- 3.88358 3.88614 3.89810 3.92564 3.94710 Beta virt. eigenvalues -- 3.95177 3.96248 3.97674 3.98886 4.00657 Beta virt. eigenvalues -- 4.01791 4.02168 4.02517 4.03576 4.04925 Beta virt. eigenvalues -- 4.07835 4.07855 4.08803 4.09680 4.10127 Beta virt. eigenvalues -- 4.11045 4.11964 4.14774 4.16112 4.17284 Beta virt. eigenvalues -- 4.17340 4.19555 4.22482 4.22506 4.23624 Beta virt. eigenvalues -- 4.23898 4.25045 4.26229 4.27631 4.34733 Beta virt. eigenvalues -- 4.36217 4.37675 4.37731 4.40318 4.41051 Beta virt. eigenvalues -- 4.42047 4.43013 4.45514 4.47615 4.48151 Beta virt. eigenvalues -- 4.48691 4.50713 4.51572 4.53986 4.55104 Beta virt. eigenvalues -- 4.56504 4.57618 4.58083 4.59686 4.61444 Beta virt. eigenvalues -- 4.62072 4.62293 4.64724 4.67331 4.68212 Beta virt. eigenvalues -- 4.69907 4.74179 4.74938 4.76490 4.78906 Beta virt. eigenvalues -- 4.80231 4.82492 4.84794 4.85925 4.87460 Beta virt. eigenvalues -- 4.89361 4.90954 4.91173 4.96681 4.97570 Beta virt. eigenvalues -- 4.97809 5.01471 5.02446 5.02600 5.04436 Beta virt. eigenvalues -- 5.05448 5.06965 5.08065 5.09408 5.11507 Beta virt. eigenvalues -- 5.12063 5.14145 5.16452 5.16474 5.18447 Beta virt. eigenvalues -- 5.19386 5.21141 5.22052 5.24569 5.24809 Beta virt. eigenvalues -- 5.25210 5.29311 5.30389 5.33302 5.34228 Beta virt. eigenvalues -- 5.36058 5.40254 5.43178 5.43810 5.47304 Beta virt. eigenvalues -- 5.47499 5.50475 5.54473 5.56190 5.57666 Beta virt. eigenvalues -- 5.58798 5.60385 5.63264 5.65410 5.75384 Beta virt. eigenvalues -- 5.76685 5.79736 5.80433 5.81595 5.84924 Beta virt. eigenvalues -- 5.85308 5.88842 5.91172 5.92883 5.95022 Beta virt. eigenvalues -- 5.95983 5.98841 6.02264 6.04302 6.09562 Beta virt. eigenvalues -- 6.16319 6.18464 6.25749 6.27434 6.30195 Beta virt. eigenvalues -- 6.35306 6.35749 6.39466 6.39776 6.46341 Beta virt. eigenvalues -- 6.46733 6.48702 6.51683 6.55503 6.55952 Beta virt. eigenvalues -- 6.58203 6.59577 6.60089 6.64543 6.68244 Beta virt. eigenvalues -- 6.69805 6.69875 6.77532 6.81332 6.82717 Beta virt. eigenvalues -- 6.89810 6.95178 6.97648 6.98041 7.00688 Beta virt. eigenvalues -- 7.05406 7.07903 7.08478 7.09415 7.09977 Beta virt. eigenvalues -- 7.12800 7.14788 7.15169 7.18993 7.21563 Beta virt. eigenvalues -- 7.23371 7.34100 7.34506 7.43329 7.43354 Beta virt. eigenvalues -- 7.47301 7.54147 7.56900 7.72634 7.82675 Beta virt. eigenvalues -- 7.86173 7.88966 7.98641 8.10414 8.31915 Beta virt. eigenvalues -- 8.51271 8.66095 14.41677 14.72618 15.46841 Beta virt. eigenvalues -- 15.57655 17.29521 17.55123 17.68953 18.16024 Beta virt. eigenvalues -- 19.13427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.398405 0.399915 0.391678 0.441338 -0.335857 -0.107586 2 H 0.399915 0.409068 -0.007066 -0.001804 -0.017718 -0.013897 3 H 0.391678 -0.007066 0.366618 -0.009368 -0.005881 -0.002404 4 H 0.441338 -0.001804 -0.009368 0.378053 -0.033631 -0.019366 5 C -0.335857 -0.017718 -0.005881 -0.033631 5.640472 0.321165 6 H -0.107586 -0.013897 -0.002404 -0.019366 0.321165 0.503259 7 C 0.070827 -0.020457 0.012332 -0.007464 -0.088781 -0.010382 8 H -0.047169 -0.025132 0.001991 -0.004021 -0.062895 0.022277 9 H 0.003749 0.005892 -0.009735 0.001820 0.010968 -0.009216 10 C -0.039464 0.003505 -0.002650 0.004493 0.062842 -0.003250 11 H -0.002150 -0.000859 0.000247 0.000387 -0.003249 0.004783 12 C -0.018579 -0.000506 0.000197 -0.000887 -0.039462 -0.002151 13 H -0.000506 0.000273 -0.000303 0.000115 0.003503 -0.000859 14 H -0.000887 0.000115 -0.000138 -0.000082 0.004492 0.000387 15 H 0.000197 -0.000303 0.000711 -0.000138 -0.002649 0.000247 16 O 0.012952 0.023427 -0.008859 0.015133 -0.063492 -0.086429 17 O 0.006684 -0.002290 0.002052 0.001008 -0.024586 -0.046495 18 H 0.005791 -0.000360 -0.000044 0.000215 -0.020713 0.003894 19 O 0.008926 0.000208 0.000281 0.000826 0.009935 0.003747 20 O 0.000979 0.000120 0.000604 -0.001322 0.036035 0.021204 7 8 9 10 11 12 1 C 0.070827 -0.047169 0.003749 -0.039464 -0.002150 -0.018579 2 H -0.020457 -0.025132 0.005892 0.003505 -0.000859 -0.000506 3 H 0.012332 0.001991 -0.009735 -0.002650 0.000247 0.000197 4 H -0.007464 -0.004021 0.001820 0.004493 0.000387 -0.000887 5 C -0.088781 -0.062895 0.010968 0.062842 -0.003249 -0.039462 6 H -0.010382 0.022277 -0.009216 -0.003250 0.004783 -0.002151 7 C 5.877118 0.420267 0.311763 -0.088762 -0.010378 0.070828 8 H 0.420267 0.576315 -0.042922 -0.062904 0.022280 -0.047176 9 H 0.311763 -0.042922 0.401806 0.010963 -0.009215 0.003745 10 C -0.088762 -0.062904 0.010963 5.640507 0.321159 -0.335893 11 H -0.010378 0.022280 -0.009215 0.321159 0.503256 -0.107595 12 C 0.070828 -0.047176 0.003745 -0.335893 -0.107595 6.398452 13 H -0.020455 -0.025132 0.005890 -0.017721 -0.013901 0.399919 14 H -0.007463 -0.004021 0.001820 -0.033635 -0.019365 0.441340 15 H 0.012329 0.001992 -0.009734 -0.005887 -0.002405 0.391691 16 O 0.074973 0.019187 -0.002855 0.009941 0.003747 0.008926 17 O -0.051964 -0.003431 -0.004456 0.036029 0.021209 0.000979 18 H 0.008603 -0.002742 0.002760 -0.020718 0.003895 0.005791 19 O 0.074968 0.019194 -0.002853 -0.063494 -0.086431 0.012952 20 O -0.051969 -0.003430 -0.004456 -0.024594 -0.046486 0.006688 13 14 15 16 17 18 1 C -0.000506 -0.000887 0.000197 0.012952 0.006684 0.005791 2 H 0.000273 0.000115 -0.000303 0.023427 -0.002290 -0.000360 3 H -0.000303 -0.000138 0.000711 -0.008859 0.002052 -0.000044 4 H 0.000115 -0.000082 -0.000138 0.015133 0.001008 0.000215 5 C 0.003503 0.004492 -0.002649 -0.063492 -0.024586 -0.020713 6 H -0.000859 0.000387 0.000247 -0.086429 -0.046495 0.003894 7 C -0.020455 -0.007463 0.012329 0.074973 -0.051964 0.008603 8 H -0.025132 -0.004021 0.001992 0.019187 -0.003431 -0.002742 9 H 0.005890 0.001820 -0.009734 -0.002855 -0.004456 0.002760 10 C -0.017721 -0.033635 -0.005887 0.009941 0.036029 -0.020718 11 H -0.013901 -0.019365 -0.002405 0.003747 0.021209 0.003895 12 C 0.399919 0.441340 0.391691 0.008926 0.000979 0.005791 13 H 0.409069 -0.001802 -0.007066 0.000208 0.000120 -0.000359 14 H -0.001802 0.378046 -0.009366 0.000826 -0.001322 0.000215 15 H -0.007066 -0.009366 0.366620 0.000281 0.000604 -0.000044 16 O 0.000208 0.000826 0.000281 8.597790 -0.305388 0.011580 17 O 0.000120 -0.001322 0.000604 -0.305388 8.961591 0.059171 18 H -0.000359 0.000215 -0.000044 0.011580 0.059171 0.524728 19 O 0.023425 0.015135 -0.008859 -0.012631 0.032422 0.011581 20 O -0.002290 0.001009 0.002052 0.032423 -0.243352 0.059174 19 20 1 C 0.008926 0.000979 2 H 0.000208 0.000120 3 H 0.000281 0.000604 4 H 0.000826 -0.001322 5 C 0.009935 0.036035 6 H 0.003747 0.021204 7 C 0.074968 -0.051969 8 H 0.019194 -0.003430 9 H -0.002853 -0.004456 10 C -0.063494 -0.024594 11 H -0.086431 -0.046486 12 C 0.012952 0.006688 13 H 0.023425 -0.002290 14 H 0.015135 0.001009 15 H -0.008859 0.002052 16 O -0.012631 0.032423 17 O 0.032422 -0.243352 18 H 0.011581 0.059174 19 O 8.597804 -0.305398 20 O -0.305398 8.961602 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018651 -0.000350 -0.003222 0.006688 -0.013061 -0.003897 2 H -0.000350 -0.000739 0.001337 -0.001726 0.003645 -0.000011 3 H -0.003222 0.001337 0.002028 -0.004604 0.008526 0.000544 4 H 0.006688 -0.001726 -0.004604 0.013804 -0.022121 -0.002222 5 C -0.013061 0.003645 0.008526 -0.022121 0.028241 0.003979 6 H -0.003897 -0.000011 0.000544 -0.002222 0.003979 0.003816 7 C 0.004476 -0.000140 -0.003009 0.003212 -0.005909 0.000863 8 H -0.001438 -0.000223 -0.000256 -0.000218 -0.000112 0.000520 9 H 0.000345 -0.000452 0.001382 -0.000581 -0.002418 0.000370 10 C 0.002644 -0.000306 -0.000876 0.002522 -0.006135 -0.001638 11 H 0.000620 -0.000008 -0.000023 0.000144 -0.001638 0.000332 12 C -0.000630 0.000067 -0.000104 -0.000004 0.002644 0.000620 13 H 0.000067 -0.000002 0.000049 -0.000023 -0.000306 -0.000008 14 H -0.000004 -0.000023 0.000025 -0.000001 0.002522 0.000144 15 H -0.000104 0.000049 -0.000113 0.000025 -0.000876 -0.000023 16 O 0.003145 -0.002097 -0.002120 0.010920 -0.022502 -0.002113 17 O -0.001013 0.000240 0.000314 -0.002818 0.002921 -0.000669 18 H -0.000893 -0.000033 0.000047 -0.000197 0.000887 -0.000765 19 O 0.000930 -0.000114 -0.000426 0.000784 -0.008829 -0.001770 20 O -0.001177 0.000118 0.000149 -0.000647 0.009392 0.003124 7 8 9 10 11 12 1 C 0.004476 -0.001438 0.000345 0.002644 0.000620 -0.000630 2 H -0.000140 -0.000223 -0.000452 -0.000306 -0.000008 0.000067 3 H -0.003009 -0.000256 0.001382 -0.000876 -0.000023 -0.000104 4 H 0.003212 -0.000218 -0.000581 0.002522 0.000144 -0.000004 5 C -0.005909 -0.000112 -0.002418 -0.006135 -0.001638 0.002644 6 H 0.000863 0.000520 0.000370 -0.001638 0.000332 0.000620 7 C 0.012724 -0.003951 0.006761 -0.005908 0.000862 0.004476 8 H -0.003951 0.008132 0.000941 -0.000113 0.000521 -0.001437 9 H 0.006761 0.000941 -0.008428 -0.002416 0.000370 0.000344 10 C -0.005908 -0.000113 -0.002416 0.028231 0.003977 -0.013058 11 H 0.000862 0.000521 0.000370 0.003977 0.003815 -0.003896 12 C 0.004476 -0.001437 0.000344 -0.013058 -0.003896 0.018650 13 H -0.000140 -0.000223 -0.000452 0.003646 -0.000011 -0.000350 14 H 0.003211 -0.000218 -0.000581 -0.022118 -0.002221 0.006687 15 H -0.003008 -0.000256 0.001382 0.008526 0.000544 -0.003221 16 O 0.005772 0.001257 0.000173 -0.008829 -0.001769 0.000930 17 O -0.002032 -0.000894 0.001163 0.009392 0.003124 -0.001177 18 H 0.000000 0.000487 -0.000544 0.000888 -0.000765 -0.000893 19 O 0.005771 0.001256 0.000173 -0.022500 -0.002113 0.003143 20 O -0.002033 -0.000894 0.001162 0.002924 -0.000669 -0.001013 13 14 15 16 17 18 1 C 0.000067 -0.000004 -0.000104 0.003145 -0.001013 -0.000893 2 H -0.000002 -0.000023 0.000049 -0.002097 0.000240 -0.000033 3 H 0.000049 0.000025 -0.000113 -0.002120 0.000314 0.000047 4 H -0.000023 -0.000001 0.000025 0.010920 -0.002818 -0.000197 5 C -0.000306 0.002522 -0.000876 -0.022502 0.002921 0.000887 6 H -0.000008 0.000144 -0.000023 -0.002113 -0.000669 -0.000765 7 C -0.000140 0.003211 -0.003008 0.005772 -0.002032 0.000000 8 H -0.000223 -0.000218 -0.000256 0.001257 -0.000894 0.000487 9 H -0.000452 -0.000581 0.001382 0.000173 0.001163 -0.000544 10 C 0.003646 -0.022118 0.008526 -0.008829 0.009392 0.000888 11 H -0.000011 -0.002221 0.000544 -0.001769 0.003124 -0.000765 12 C -0.000350 0.006687 -0.003221 0.000930 -0.001177 -0.000893 13 H -0.000739 -0.001726 0.001337 -0.000114 0.000118 -0.000033 14 H -0.001726 0.013802 -0.004603 0.000784 -0.000647 -0.000197 15 H 0.001337 -0.004603 0.002028 -0.000426 0.000149 0.000047 16 O -0.000114 0.000784 -0.000426 0.301570 -0.080338 -0.004375 17 O 0.000118 -0.000647 0.000149 -0.080338 0.424393 0.034081 18 H -0.000033 -0.000197 0.000047 -0.004375 0.034081 -0.128282 19 O -0.002096 0.010919 -0.002120 -0.029218 0.026247 -0.004375 20 O 0.000240 -0.002818 0.000314 0.026247 -0.079459 0.034081 19 20 1 C 0.000930 -0.001177 2 H -0.000114 0.000118 3 H -0.000426 0.000149 4 H 0.000784 -0.000647 5 C -0.008829 0.009392 6 H -0.001770 0.003124 7 C 0.005771 -0.002033 8 H 0.001256 -0.000894 9 H 0.000173 0.001162 10 C -0.022500 0.002924 11 H -0.002113 -0.000669 12 C 0.003143 -0.001013 13 H -0.002096 0.000240 14 H 0.010919 -0.002818 15 H -0.002120 0.000314 16 O -0.029218 0.026247 17 O 0.026247 -0.079459 18 H -0.004375 0.034081 19 O 0.301574 -0.080339 20 O -0.080339 0.424393 Mulliken charges and spin densities: 1 2 1 C -1.189243 0.011776 2 H 0.247870 -0.000767 3 H 0.269736 -0.000350 4 H 0.234695 0.002937 5 C 0.609502 -0.021149 6 H 0.421073 0.001195 7 C -0.575934 0.021997 8 H 0.247470 0.002879 9 H 0.334266 -0.001306 10 C 0.609532 -0.021148 11 H 0.421071 0.001195 12 C -1.189259 0.011776 13 H 0.247871 -0.000767 14 H 0.234695 0.002937 15 H 0.269729 -0.000350 16 O -0.331741 0.196894 17 O -0.438585 0.333095 18 H 0.347581 -0.070836 19 O -0.331738 0.196897 20 O -0.438592 0.333096 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.436942 0.013595 5 C 1.030575 -0.019954 7 C 0.005802 0.023570 10 C 1.030603 -0.019953 12 C -0.436964 0.013595 16 O -0.331741 0.196894 17 O -0.438585 0.333095 19 O -0.331738 0.196897 20 O -0.091011 0.262260 APT charges: 1 1 C 0.044927 2 H 0.006199 3 H -0.013859 4 H 0.007807 5 C 0.342609 6 H -0.022752 7 C -0.027027 8 H -0.003662 9 H 0.031532 10 C 0.342593 11 H -0.022750 12 C 0.044928 13 H 0.006198 14 H 0.007809 15 H -0.013860 16 O -0.293264 17 O 0.142273 18 H -0.428728 19 O -0.293242 20 O 0.142270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045074 5 C 0.319857 7 C 0.000843 10 C 0.319843 12 C 0.045074 16 O -0.293264 17 O 0.142273 19 O -0.293242 20 O -0.286458 Electronic spatial extent (au): = 1314.1305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5825 Z= -1.3726 Tot= 4.7836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3249 YY= -57.3044 ZZ= -54.5563 XY= 0.0000 XZ= 0.0002 YZ= -0.4472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7369 YY= -2.2426 ZZ= 0.5056 XY= 0.0000 XZ= 0.0002 YZ= -0.4472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 6.9154 ZZZ= 1.6825 XYY= -0.0003 XXY= -6.7652 XXZ= -2.1124 XZZ= 0.0000 YZZ= 2.2977 YYZ= -1.2013 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -941.7679 YYYY= -590.3572 ZZZZ= -111.6525 XXXY= 0.0006 XXXZ= -0.0008 YYYX= -0.0010 YYYZ= 3.4168 ZZZX= 0.0000 ZZZY= -2.6439 XXYY= -274.3012 XXZZ= -182.6932 YYZZ= -113.9262 XXYZ= -0.3623 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 5.177790096634D+02 E-N=-2.202308241197D+03 KE= 4.949984913139D+02 Exact polarizability: 129.955 0.000 93.674 -0.001 -3.493 67.887 Approx polarizability: 114.839 0.000 100.729 -0.001 -6.390 83.239 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00912 10.25172 3.65807 3.41961 2 H(1) -0.00014 -0.62573 -0.22327 -0.20872 3 H(1) 0.00015 0.66401 0.23693 0.22149 4 H(1) -0.00021 -0.92351 -0.32953 -0.30805 5 C(13) -0.00728 -8.18356 -2.92010 -2.72974 6 H(1) -0.00013 -0.57707 -0.20591 -0.19249 7 C(13) -0.00600 -6.74428 -2.40653 -2.24965 8 H(1) -0.00041 -1.83011 -0.65303 -0.61046 9 H(1) -0.00093 -4.16464 -1.48605 -1.38917 10 C(13) -0.00728 -8.18377 -2.92017 -2.72981 11 H(1) -0.00013 -0.57715 -0.20594 -0.19252 12 C(13) 0.00912 10.25260 3.65838 3.41990 13 H(1) -0.00014 -0.62575 -0.22328 -0.20873 14 H(1) -0.00021 -0.92358 -0.32956 -0.30807 15 H(1) 0.00015 0.66415 0.23699 0.22154 16 O(17) 0.02954 -17.90764 -6.38989 -5.97335 17 O(17) -0.00828 5.01979 1.79119 1.67442 18 H(1) -0.02591 -115.82830 -41.33041 -38.63616 19 O(17) 0.02954 -17.90797 -6.39001 -5.97345 20 O(17) -0.00828 5.01975 1.79117 1.67441 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005280 0.004323 -0.009602 2 Atom -0.000848 0.002589 -0.001741 3 Atom -0.000732 0.002504 -0.001772 4 Atom 0.003254 0.000325 -0.003579 5 Atom 0.001809 0.005363 -0.007172 6 Atom -0.004302 0.002157 0.002145 7 Atom 0.031800 -0.009699 -0.022101 8 Atom -0.002234 0.004349 -0.002115 9 Atom -0.001614 0.004780 -0.003166 10 Atom 0.001809 0.005363 -0.007172 11 Atom -0.004302 0.002156 0.002145 12 Atom 0.005280 0.004324 -0.009603 13 Atom -0.000848 0.002589 -0.001741 14 Atom 0.003254 0.000325 -0.003579 15 Atom -0.000732 0.002504 -0.001772 16 Atom 1.020544 -0.520517 -0.500027 17 Atom 1.501986 -0.776898 -0.725087 18 Atom 0.183699 -0.087791 -0.095909 19 Atom 1.020582 -0.520529 -0.500053 20 Atom 1.502039 -0.776912 -0.725127 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.013666 0.000968 -0.000498 2 Atom -0.003577 0.001471 -0.002359 3 Atom -0.002042 -0.000411 0.001625 4 Atom -0.004041 -0.001464 0.000802 5 Atom -0.001736 0.001029 0.006583 6 Atom -0.001635 -0.001704 0.008349 7 Atom 0.000000 0.000000 0.002748 8 Atom 0.000000 0.000000 -0.003641 9 Atom 0.000000 0.000000 0.003313 10 Atom 0.001736 -0.001029 0.006584 11 Atom 0.001635 0.001703 0.008350 12 Atom 0.013667 -0.000967 -0.000497 13 Atom 0.003577 -0.001471 -0.002359 14 Atom 0.004041 0.001464 0.000802 15 Atom 0.002042 0.000411 0.001625 16 Atom 0.039956 -0.233711 0.019234 17 Atom 0.119541 -0.303393 -0.005895 18 Atom 0.000001 -0.000012 -0.006978 19 Atom -0.039896 0.233645 0.019245 20 Atom -0.119474 0.303268 -0.005879 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.309 -0.467 -0.437 -0.2582 -0.2174 0.9413 1 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 0.6451 0.6865 0.3355 Bcc 0.0185 2.484 0.887 0.829 0.7192 -0.6938 0.0370 Baa -0.0031 -1.653 -0.590 -0.551 0.8408 0.5406 0.0283 2 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 -0.2083 0.2748 0.9387 Bcc 0.0059 3.124 1.115 1.042 -0.4997 0.7951 -0.3437 Baa -0.0024 -1.279 -0.456 -0.427 -0.2833 -0.4060 0.8689 3 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.8700 0.2724 0.4110 Bcc 0.0040 2.114 0.754 0.705 -0.4035 0.8723 0.2760 Baa -0.0039 -2.070 -0.739 -0.690 0.2085 0.0139 0.9779 4 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 0.5488 0.8260 -0.1287 Bcc 0.0064 3.396 1.212 1.133 0.8095 -0.5635 -0.1646 Baa -0.0102 -1.371 -0.489 -0.457 -0.1352 -0.3984 0.9072 5 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9741 0.1142 0.1953 Bcc 0.0084 1.128 0.402 0.376 -0.1814 0.9101 0.3726 Baa -0.0062 -3.308 -1.180 -1.103 0.0316 -0.7033 0.7102 6 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.9876 0.1313 0.0861 Bcc 0.0109 5.798 2.069 1.934 -0.1538 0.6986 0.6988 Baa -0.0227 -3.044 -1.086 -1.015 0.0000 -0.2071 0.9783 7 C(13) Bbb -0.0091 -1.223 -0.437 -0.408 0.0000 0.9783 0.2071 Bcc 0.0318 4.267 1.523 1.423 1.0000 0.0000 0.0000 Baa -0.0038 -2.002 -0.714 -0.668 0.0000 0.4100 0.9121 8 H(1) Bbb -0.0022 -1.192 -0.425 -0.398 1.0000 0.0000 0.0000 Bcc 0.0060 3.194 1.140 1.065 0.0000 0.9121 -0.4100 Baa -0.0044 -2.329 -0.831 -0.777 0.0000 -0.3406 0.9402 9 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 1.0000 0.0000 0.0000 Bcc 0.0060 3.190 1.138 1.064 0.0000 0.9402 0.3406 Baa -0.0102 -1.371 -0.489 -0.457 0.1352 -0.3984 0.9072 10 C(13) Bbb 0.0018 0.243 0.087 0.081 0.9741 -0.1142 -0.1953 Bcc 0.0084 1.128 0.402 0.376 0.1814 0.9101 0.3727 Baa -0.0062 -3.308 -1.180 -1.103 -0.0315 -0.7034 0.7101 11 H(1) Bbb -0.0047 -2.490 -0.889 -0.831 0.9876 -0.1312 -0.0861 Bcc 0.0109 5.799 2.069 1.934 0.1537 0.6986 0.6988 Baa -0.0098 -1.309 -0.467 -0.437 0.2582 -0.2174 0.9413 12 C(13) Bbb -0.0088 -1.176 -0.420 -0.392 -0.6451 0.6865 0.3355 Bcc 0.0185 2.485 0.887 0.829 0.7192 0.6939 -0.0370 Baa -0.0031 -1.653 -0.590 -0.551 0.8408 -0.5405 -0.0283 13 H(1) Bbb -0.0028 -1.471 -0.525 -0.491 0.2083 0.2748 0.9387 Bcc 0.0059 3.124 1.115 1.042 0.4996 0.7952 -0.3436 Baa -0.0039 -2.070 -0.739 -0.691 -0.2085 0.0138 0.9779 14 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 -0.5488 0.8260 -0.1287 Bcc 0.0064 3.396 1.212 1.133 0.8095 0.5635 0.1647 Baa -0.0024 -1.279 -0.456 -0.427 0.2834 -0.4061 0.8688 15 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.8700 -0.2723 -0.4110 Bcc 0.0040 2.114 0.754 0.705 0.4035 0.8723 0.2761 Baa -0.5541 40.097 14.308 13.375 0.1318 -0.6057 0.7847 16 O(17) Bbb -0.5024 36.351 12.971 12.125 0.0715 0.7954 0.6019 Bcc 1.0565 -76.448 -27.279 -25.500 0.9887 0.0232 -0.1482 Baa -0.7876 56.989 20.335 19.009 -0.1012 0.9085 -0.4054 17 O(17) Bbb -0.7611 55.074 19.652 18.371 0.0994 0.4147 0.9045 Bcc 1.5487 -112.062 -39.987 -37.380 0.9899 0.0512 -0.1322 Baa -0.0999 -53.314 -19.024 -17.784 0.0000 0.4986 0.8668 18 H(1) Bbb -0.0838 -44.699 -15.950 -14.910 0.0000 0.8668 -0.4986 Bcc 0.1837 98.013 34.974 32.694 1.0000 0.0000 0.0000 Baa -0.5541 40.097 14.308 13.375 -0.1318 -0.6057 0.7847 19 O(17) Bbb -0.5024 36.352 12.971 12.126 -0.0715 0.7954 0.6019 Bcc 1.0565 -76.449 -27.279 -25.501 0.9887 -0.0232 0.1481 Baa -0.7876 56.989 20.335 19.010 0.1011 0.9085 -0.4054 20 O(17) Bbb -0.7611 55.074 19.652 18.371 -0.0993 0.4147 0.9045 Bcc 1.5487 -112.063 -39.987 -37.380 0.9899 -0.0512 0.1322 --------------------------------------------------------------------------------- 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 ----2073.2383 -18.4320 -0.0008 -0.0006 0.0003 2.4053 Low frequencies --- 6.7936 39.0145 139.6762 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 29.7753450 5.0852029 2.8236744 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 -- -2073.2365 37.9931 139.6760 Red. masses -- 1.1184 5.3673 2.5119 Frc consts -- 2.8323 0.0046 0.0289 IR Inten -- 3790.2484 0.0349 0.1464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.05 0.21 -0.03 0.00 0.16 2 1 0.00 0.00 0.00 -0.06 0.13 0.25 -0.21 0.04 0.17 3 1 0.01 -0.01 0.00 0.00 -0.15 0.36 0.06 -0.02 0.19 4 1 -0.01 0.00 0.00 0.04 -0.13 0.16 0.02 -0.02 0.29 5 6 0.00 0.01 0.01 0.05 -0.05 0.01 0.03 0.01 -0.05 6 1 0.00 -0.01 0.00 0.13 -0.19 -0.04 0.19 0.04 -0.04 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.25 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.27 -0.31 9 1 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.10 -0.46 10 6 0.00 -0.01 -0.01 0.05 0.05 -0.01 -0.03 0.01 -0.05 11 1 0.00 0.01 0.00 0.13 0.19 0.04 -0.19 0.04 -0.04 12 6 0.00 0.00 0.00 0.01 0.05 -0.21 0.03 0.00 0.16 13 1 0.00 0.00 0.00 -0.06 -0.13 -0.25 0.21 0.04 0.17 14 1 -0.01 0.00 0.00 0.04 0.13 -0.16 -0.02 -0.02 0.29 15 1 0.01 0.01 0.00 0.00 0.15 -0.36 -0.06 -0.02 0.19 16 8 0.00 -0.03 0.02 0.06 0.05 -0.15 -0.07 -0.01 -0.01 17 8 -0.03 0.03 -0.02 -0.11 -0.05 -0.26 -0.01 0.01 0.01 18 1 1.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.04 0.00 19 8 0.00 0.03 -0.02 0.06 -0.05 0.15 0.07 -0.01 -0.01 20 8 -0.03 -0.03 0.02 -0.11 0.05 0.26 0.01 0.01 0.01 4 5 6 A A A Frequencies -- 168.2013 219.3061 219.7797 Red. masses -- 4.2159 1.0596 1.0528 Frc consts -- 0.0703 0.0300 0.0300 IR Inten -- 0.1575 0.1413 0.0201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.18 0.04 0.00 0.02 0.00 0.01 0.02 0.00 2 1 -0.20 -0.17 0.05 0.17 0.39 0.10 0.19 0.38 0.09 3 1 -0.25 -0.20 0.06 -0.18 -0.19 0.32 -0.16 -0.19 0.32 4 1 0.04 -0.37 0.07 -0.01 -0.12 -0.36 0.00 -0.12 -0.36 5 6 0.07 0.05 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 6 1 0.15 0.03 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.02 7 6 0.00 0.15 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.02 8 1 0.00 0.18 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.03 9 1 0.00 0.13 0.00 -0.02 0.00 0.00 0.00 0.01 -0.05 10 6 -0.07 0.05 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.02 11 1 -0.15 0.03 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.02 12 6 0.09 -0.18 0.04 0.00 -0.02 0.00 -0.01 0.02 0.00 13 1 0.20 -0.17 0.05 0.17 -0.38 -0.09 -0.19 0.38 0.09 14 1 -0.04 -0.37 0.07 -0.01 0.12 0.35 0.00 -0.12 -0.36 15 1 0.25 -0.20 0.06 -0.17 0.19 -0.32 0.16 -0.19 0.32 16 8 0.24 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 17 8 0.01 0.04 0.03 0.02 0.01 0.03 0.00 0.00 0.02 18 1 0.00 -0.06 0.08 0.02 0.00 0.00 0.00 0.00 0.03 19 8 -0.24 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 -0.01 0.04 0.03 0.02 -0.01 -0.03 0.00 0.00 0.02 7 8 9 A A A Frequencies -- 290.7186 298.6957 310.9422 Red. masses -- 5.9832 4.6168 3.4568 Frc consts -- 0.2979 0.2427 0.1969 IR Inten -- 4.3054 2.3756 0.5005 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.04 -0.02 0.19 0.04 0.18 0.12 0.04 2 1 0.36 0.09 -0.03 -0.02 0.20 0.04 0.18 0.11 0.04 3 1 0.29 -0.01 0.00 0.21 0.20 0.02 0.42 0.14 0.01 4 1 0.07 0.16 -0.18 -0.14 0.39 0.10 0.07 0.32 0.11 5 6 0.06 -0.15 0.01 -0.12 0.01 0.01 0.08 -0.03 -0.01 6 1 0.06 -0.12 0.02 -0.14 -0.01 0.00 0.10 -0.04 -0.01 7 6 0.02 0.00 0.00 -0.10 0.00 0.00 0.00 -0.01 -0.05 8 1 -0.02 0.00 0.00 -0.13 0.00 0.00 0.00 -0.10 -0.08 9 1 -0.16 0.00 0.00 -0.08 0.00 0.00 0.00 0.03 -0.13 10 6 0.06 0.15 -0.01 -0.12 -0.01 -0.01 -0.08 -0.03 -0.01 11 1 0.06 0.12 -0.02 -0.14 0.01 0.00 -0.10 -0.04 -0.01 12 6 0.20 -0.02 0.04 -0.02 -0.19 -0.04 -0.18 0.12 0.04 13 1 0.36 -0.09 0.03 -0.02 -0.20 -0.04 -0.18 0.11 0.04 14 1 0.07 -0.16 0.18 -0.14 -0.39 -0.10 -0.07 0.32 0.11 15 1 0.29 0.01 0.00 0.21 -0.20 -0.02 -0.42 0.14 0.01 16 8 -0.16 -0.18 0.04 -0.08 0.00 -0.02 0.19 -0.04 -0.02 17 8 -0.08 -0.22 -0.02 0.23 -0.03 -0.13 0.00 -0.05 0.01 18 1 -0.04 0.00 0.00 0.21 0.00 0.00 0.00 -0.14 0.04 19 8 -0.16 0.18 -0.04 -0.08 0.00 0.02 -0.19 -0.04 -0.02 20 8 -0.08 0.22 0.02 0.23 0.03 0.13 0.00 -0.05 0.01 10 11 12 A A A Frequencies -- 370.4158 387.0323 465.0290 Red. masses -- 2.3352 3.7274 5.0260 Frc consts -- 0.1888 0.3290 0.6404 IR Inten -- 0.0397 0.4614 4.1046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.00 -0.04 -0.07 0.01 -0.11 -0.01 2 1 -0.17 0.09 0.07 0.27 -0.12 -0.10 -0.11 -0.13 -0.01 3 1 0.15 -0.01 0.10 -0.26 0.00 -0.14 -0.22 -0.12 0.00 4 1 -0.02 0.08 0.17 0.00 -0.13 -0.30 0.17 -0.36 0.01 5 6 -0.02 -0.05 -0.13 0.00 0.06 0.20 0.11 0.06 -0.07 6 1 -0.03 -0.11 -0.15 -0.01 0.12 0.22 0.15 0.06 -0.07 7 6 0.00 0.02 0.08 -0.01 0.00 0.00 0.18 0.00 0.00 8 1 0.00 0.50 0.20 -0.22 0.00 0.00 0.33 0.00 0.00 9 1 0.00 -0.24 0.50 0.16 0.00 0.00 0.14 0.00 0.00 10 6 0.02 -0.05 -0.13 0.00 -0.06 -0.20 0.11 -0.06 0.07 11 1 0.03 -0.11 -0.15 -0.01 -0.12 -0.22 0.15 -0.06 0.07 12 6 0.01 0.03 0.05 0.00 0.04 0.07 0.01 0.11 0.01 13 1 0.17 0.09 0.07 0.27 0.12 0.10 -0.11 0.13 0.01 14 1 0.02 0.08 0.17 0.00 0.13 0.30 0.17 0.36 -0.01 15 1 -0.15 -0.01 0.10 -0.26 0.00 0.14 -0.22 0.12 0.00 16 8 -0.02 -0.06 -0.10 0.00 0.11 0.15 -0.27 0.04 -0.03 17 8 0.00 0.06 0.09 0.00 -0.06 -0.13 0.10 0.08 -0.06 18 1 0.00 0.07 0.11 -0.04 0.00 0.00 0.04 0.00 0.00 19 8 0.02 -0.06 -0.10 0.00 -0.11 -0.15 -0.27 -0.04 0.03 20 8 0.00 0.06 0.09 0.00 0.06 0.13 0.10 -0.08 0.06 13 14 15 A A A Frequencies -- 515.7624 521.0466 583.9412 Red. masses -- 4.3049 2.8824 3.4991 Frc consts -- 0.6747 0.4611 0.7030 IR Inten -- 9.6260 0.8996 0.0877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 -0.01 0.15 -0.08 0.00 -0.12 0.08 -0.01 2 1 -0.24 0.22 0.02 0.19 -0.09 -0.01 -0.36 0.16 0.02 3 1 -0.08 0.07 0.08 0.04 -0.08 -0.01 -0.16 0.02 0.09 4 1 -0.11 0.11 0.05 0.19 -0.17 -0.07 0.01 -0.08 0.13 5 6 -0.04 0.10 -0.06 0.14 0.03 -0.02 0.03 0.14 -0.09 6 1 -0.01 0.24 -0.01 0.29 0.09 0.00 0.01 0.28 -0.04 7 6 0.00 0.19 -0.03 0.00 0.17 -0.04 0.16 0.00 0.00 8 1 0.00 0.48 0.04 0.00 0.54 0.06 0.39 0.00 0.00 9 1 0.00 0.04 0.22 0.00 -0.05 0.33 0.23 0.00 0.00 10 6 0.04 0.10 -0.06 -0.14 0.03 -0.02 0.03 -0.14 0.09 11 1 0.01 0.24 -0.01 -0.29 0.09 0.00 0.01 -0.28 0.04 12 6 0.13 0.12 -0.01 -0.15 -0.08 0.00 -0.12 -0.08 0.01 13 1 0.24 0.22 0.02 -0.19 -0.09 -0.01 -0.36 -0.16 -0.02 14 1 0.11 0.11 0.05 -0.19 -0.17 -0.07 0.01 0.08 -0.13 15 1 0.08 0.07 0.08 -0.04 -0.08 -0.01 -0.16 -0.02 -0.09 16 8 0.02 -0.08 0.09 -0.11 0.00 0.04 0.04 -0.06 0.08 17 8 -0.02 -0.21 -0.04 0.00 -0.02 -0.02 -0.02 -0.16 -0.02 18 1 0.00 -0.21 -0.04 0.00 0.04 0.01 0.02 0.00 0.00 19 8 -0.02 -0.08 0.09 0.11 0.00 0.04 0.04 0.06 -0.08 20 8 0.02 -0.21 -0.04 0.00 -0.02 -0.02 -0.02 0.16 0.02 16 17 18 A A A Frequencies -- 649.1632 806.2091 833.4455 Red. masses -- 8.6605 1.0955 2.8807 Frc consts -- 2.1503 0.4195 1.1790 IR Inten -- 5.4598 73.6643 6.0383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.04 2 1 -0.04 0.05 0.01 0.01 -0.01 0.00 0.22 -0.13 -0.01 3 1 0.04 -0.02 0.03 0.00 0.00 -0.01 -0.10 0.11 -0.12 4 1 -0.02 0.03 0.02 0.00 0.00 -0.01 -0.07 0.06 -0.11 5 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.05 0.08 6 1 0.01 0.05 0.00 0.02 -0.02 -0.01 0.02 -0.21 -0.01 7 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.23 0.09 8 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.30 -0.06 9 1 0.00 -0.02 0.05 0.00 -0.01 0.01 0.00 0.52 -0.39 10 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.05 0.08 11 1 -0.01 0.05 0.00 -0.02 -0.02 -0.01 -0.02 -0.21 -0.01 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.04 13 1 0.04 0.05 0.01 -0.01 -0.01 0.00 -0.22 -0.13 -0.01 14 1 0.02 0.03 0.02 0.00 0.00 -0.01 0.07 0.06 -0.11 15 1 -0.04 -0.02 0.03 0.00 0.00 -0.01 0.10 0.11 -0.12 16 8 -0.01 -0.04 0.05 0.00 0.01 0.00 -0.04 -0.10 -0.14 17 8 0.50 0.03 -0.01 -0.04 0.01 0.03 0.01 -0.02 0.04 18 1 0.00 -0.17 -0.66 0.00 -0.52 -0.85 0.00 -0.02 0.00 19 8 0.01 -0.04 0.05 0.00 0.01 0.00 0.04 -0.10 -0.14 20 8 -0.50 0.03 -0.01 0.04 0.01 0.03 -0.01 -0.02 0.04 19 20 21 A A A Frequencies -- 867.3249 904.5931 920.0135 Red. masses -- 2.4607 1.5193 1.8220 Frc consts -- 1.0906 0.7325 0.9086 IR Inten -- 0.0017 1.5086 3.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.05 0.07 0.01 -0.04 0.01 -0.09 -0.04 2 1 -0.22 0.19 0.03 -0.32 0.08 0.00 -0.04 0.17 0.04 3 1 0.36 -0.22 0.20 -0.03 -0.09 0.12 0.45 -0.20 0.14 4 1 0.07 0.01 0.18 0.30 -0.25 0.21 -0.15 0.20 0.08 5 6 -0.02 -0.05 -0.12 0.03 0.08 -0.04 -0.06 -0.07 -0.04 6 1 -0.12 0.20 -0.03 -0.24 0.10 -0.03 -0.17 -0.01 -0.02 7 6 -0.08 0.00 0.00 0.00 -0.03 0.12 0.00 0.15 0.03 8 1 0.05 0.00 0.00 0.00 -0.33 0.04 0.00 -0.13 -0.05 9 1 -0.31 0.00 0.00 0.00 0.14 -0.17 0.00 0.29 -0.21 10 6 -0.02 0.05 0.12 -0.03 0.08 -0.04 0.06 -0.07 -0.04 11 1 -0.12 -0.20 0.03 0.24 0.10 -0.03 0.17 -0.01 -0.02 12 6 0.06 0.07 0.05 -0.07 0.01 -0.04 -0.01 -0.09 -0.04 13 1 -0.22 -0.19 -0.03 0.32 0.08 0.00 0.04 0.17 0.04 14 1 0.07 -0.01 -0.18 -0.30 -0.25 0.21 0.15 0.20 0.08 15 1 0.36 0.22 -0.20 0.03 -0.09 0.12 -0.45 -0.20 0.14 16 8 0.01 0.09 0.13 -0.01 -0.01 -0.01 -0.01 0.03 0.05 17 8 0.00 0.02 -0.04 0.00 -0.02 0.01 -0.01 0.01 -0.01 18 1 -0.03 0.00 0.00 0.00 -0.04 -0.04 0.00 0.02 -0.01 19 8 0.01 -0.09 -0.13 0.01 -0.01 -0.01 0.01 0.03 0.05 20 8 0.00 -0.02 0.04 0.00 -0.02 0.01 0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 971.9337 1016.9442 1071.9114 Red. masses -- 1.8946 1.7034 1.8928 Frc consts -- 1.0545 1.0379 1.2814 IR Inten -- 1.1641 5.4388 0.1435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.00 0.04 -0.08 -0.03 -0.03 0.08 -0.07 2 1 0.17 0.06 0.02 -0.05 0.11 0.03 -0.41 0.13 -0.04 3 1 0.20 0.00 -0.04 0.29 -0.17 0.13 -0.16 -0.03 0.09 4 1 -0.37 0.33 -0.13 0.01 0.04 0.12 0.14 -0.12 0.14 5 6 -0.01 -0.11 0.00 -0.09 0.07 0.06 0.06 -0.13 0.06 6 1 0.12 -0.13 -0.01 -0.33 0.04 0.06 -0.27 -0.23 0.03 7 6 0.16 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 8 1 0.34 0.00 0.00 -0.09 0.00 0.00 -0.34 0.00 0.00 9 1 0.26 0.00 0.00 0.61 0.00 0.00 0.08 0.00 0.00 10 6 -0.01 0.11 0.00 -0.09 -0.07 -0.06 0.06 0.13 -0.06 11 1 0.12 0.13 0.01 -0.33 -0.04 -0.06 -0.27 0.23 -0.03 12 6 -0.10 0.04 0.00 0.04 0.08 0.03 -0.03 -0.08 0.07 13 1 0.17 -0.06 -0.02 -0.05 -0.11 -0.03 -0.41 -0.13 0.04 14 1 -0.37 -0.33 0.13 0.01 -0.04 -0.12 0.14 0.12 -0.14 15 1 0.20 0.00 0.04 0.29 0.17 -0.13 -0.16 0.03 -0.09 16 8 0.00 0.02 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.01 17 8 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 18 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.02 -0.04 -0.01 0.03 0.04 0.00 0.00 -0.01 20 8 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 1106.7015 1136.4828 1154.4453 Red. masses -- 3.0263 2.6507 3.0447 Frc consts -- 2.1838 2.0171 2.3908 IR Inten -- 25.6055 24.9964 10.5152 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 0.02 0.06 0.02 0.06 0.08 0.02 0.08 2 1 0.19 -0.03 0.04 0.12 -0.24 -0.01 0.19 -0.30 -0.01 3 1 0.24 -0.11 0.07 -0.20 0.09 -0.06 -0.21 0.11 -0.09 4 1 0.02 0.02 0.06 0.17 -0.20 -0.07 0.19 -0.23 -0.10 5 6 -0.17 0.16 0.08 -0.12 -0.07 -0.07 -0.15 -0.05 -0.10 6 1 -0.26 0.34 0.14 -0.28 -0.19 -0.11 -0.28 -0.13 -0.14 7 6 0.00 -0.06 -0.11 0.07 0.00 0.00 0.00 0.05 -0.03 8 1 0.00 0.33 -0.01 0.25 0.00 0.00 0.00 0.08 -0.04 9 1 0.00 -0.22 0.17 0.25 0.00 0.00 0.00 0.06 -0.05 10 6 0.17 0.16 0.08 -0.12 0.07 0.07 0.15 -0.05 -0.10 11 1 0.26 0.34 0.14 -0.28 0.19 0.11 0.28 -0.13 -0.14 12 6 -0.07 -0.09 0.02 0.06 -0.02 -0.06 -0.08 0.02 0.08 13 1 -0.19 -0.03 0.04 0.12 0.24 0.01 -0.19 -0.30 -0.01 14 1 -0.02 0.02 0.06 0.17 0.20 0.07 -0.19 -0.23 -0.10 15 1 -0.24 -0.11 0.07 -0.20 -0.09 0.06 0.21 0.11 -0.09 16 8 0.01 -0.06 -0.05 0.00 0.13 -0.01 0.00 0.13 -0.01 17 8 -0.01 0.02 -0.01 0.00 -0.09 0.06 0.03 -0.10 0.05 18 1 0.00 -0.02 -0.02 0.32 0.00 0.00 0.00 0.02 0.04 19 8 -0.01 -0.06 -0.05 0.00 -0.13 0.01 0.00 0.13 -0.01 20 8 0.01 0.02 -0.01 0.00 0.09 -0.06 -0.03 -0.10 0.05 28 29 30 A A A Frequencies -- 1174.1137 1177.7676 1204.9333 Red. masses -- 3.4535 4.1387 2.8171 Frc consts -- 2.8050 3.3825 2.4098 IR Inten -- 63.0943 6.0101 2.5829 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.06 -0.07 -0.08 -0.02 0.02 0.05 -0.10 2 1 0.09 -0.22 -0.01 0.11 0.17 0.03 -0.39 0.15 -0.05 3 1 -0.24 0.10 -0.05 0.33 -0.08 0.01 -0.07 -0.12 0.17 4 1 0.17 -0.19 -0.05 -0.26 0.24 -0.01 0.17 -0.08 0.20 5 6 -0.12 -0.04 -0.03 0.09 0.11 0.00 0.00 -0.10 0.17 6 1 -0.24 0.02 -0.01 0.23 0.13 0.01 -0.10 -0.16 0.16 7 6 0.08 0.00 0.00 0.00 -0.13 0.06 0.00 0.08 -0.16 8 1 0.43 0.00 0.00 0.00 -0.16 0.06 0.00 0.31 -0.09 9 1 0.05 0.00 0.00 0.00 -0.13 0.05 0.00 -0.08 0.12 10 6 -0.12 0.04 0.03 -0.09 0.11 0.00 0.00 -0.10 0.17 11 1 -0.24 -0.02 0.01 -0.23 0.13 0.01 0.10 -0.16 0.16 12 6 0.06 -0.04 -0.06 0.07 -0.08 -0.02 -0.02 0.05 -0.10 13 1 0.09 0.22 0.01 -0.11 0.17 0.03 0.39 0.15 -0.05 14 1 0.17 0.18 0.05 0.26 0.24 -0.01 -0.17 -0.08 0.20 15 1 -0.24 -0.10 0.05 -0.33 -0.08 0.01 0.07 -0.12 0.17 16 8 0.04 -0.15 0.10 -0.03 0.16 -0.11 -0.01 0.05 -0.07 17 8 -0.01 0.13 -0.09 0.04 -0.15 0.10 0.01 -0.04 0.04 18 1 -0.35 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.03 19 8 0.04 0.15 -0.10 0.03 0.16 -0.11 0.01 0.05 -0.07 20 8 -0.01 -0.13 0.09 -0.04 -0.15 0.10 -0.01 -0.04 0.04 31 32 33 A A A Frequencies -- 1282.1985 1307.4251 1362.7941 Red. masses -- 1.3893 1.2281 1.2623 Frc consts -- 1.3457 1.2369 1.3813 IR Inten -- 3.3341 1.5178 14.0728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.03 -0.04 0.00 0.00 0.03 2 1 -0.08 0.03 -0.01 -0.12 0.01 -0.04 -0.03 -0.03 0.02 3 1 -0.03 -0.07 0.08 -0.01 -0.06 0.08 -0.10 0.06 -0.06 4 1 0.04 0.00 0.10 0.12 -0.08 0.07 -0.07 0.05 -0.10 5 6 -0.04 -0.03 0.09 -0.04 -0.03 0.01 0.04 -0.08 -0.01 6 1 0.06 0.22 0.18 0.50 -0.10 -0.01 -0.23 0.59 0.21 7 6 0.04 0.00 0.00 -0.09 0.00 0.00 0.00 0.03 0.01 8 1 0.68 0.00 0.00 0.22 0.00 0.00 0.00 -0.09 -0.02 9 1 -0.52 0.00 0.00 0.56 0.00 0.00 0.00 0.01 0.04 10 6 -0.04 0.03 -0.09 -0.04 0.03 -0.01 -0.04 -0.08 -0.01 11 1 0.06 -0.22 -0.18 0.50 0.10 0.01 0.23 0.59 0.21 12 6 0.01 -0.01 0.03 0.02 -0.03 0.04 0.00 0.00 0.03 13 1 -0.08 -0.03 0.01 -0.12 -0.01 0.04 0.03 -0.03 0.02 14 1 0.04 0.00 -0.10 0.12 0.08 -0.07 0.07 0.05 -0.10 15 1 -0.03 0.07 -0.08 -0.01 0.06 -0.08 0.10 0.06 -0.06 16 8 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 -0.03 17 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 19 8 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 -0.03 20 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1365.7655 1376.4084 1415.2361 Red. masses -- 1.2112 1.3113 1.6327 Frc consts -- 1.3311 1.4637 1.9268 IR Inten -- 12.6556 3.9968 21.5119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.01 0.03 -0.03 0.05 -0.02 0.00 2 1 0.03 0.06 -0.01 -0.02 -0.08 -0.05 -0.16 0.01 0.01 3 1 0.06 -0.05 0.04 0.02 -0.07 0.12 -0.14 -0.03 0.01 4 1 0.04 -0.01 0.10 0.10 -0.08 0.05 -0.05 0.12 -0.03 5 6 -0.02 0.08 0.02 -0.09 -0.03 -0.01 -0.11 0.01 -0.02 6 1 0.02 -0.59 -0.20 0.59 0.26 0.10 0.40 0.06 0.00 7 6 0.02 0.00 0.00 0.00 0.00 0.06 0.17 0.00 0.00 8 1 0.19 0.00 0.00 0.00 -0.10 0.03 -0.63 0.00 0.00 9 1 -0.34 0.00 0.00 0.00 0.07 -0.04 -0.32 0.00 0.00 10 6 -0.02 -0.08 -0.02 0.09 -0.03 -0.01 -0.11 -0.01 0.02 11 1 0.02 0.59 0.20 -0.59 0.26 0.10 0.40 -0.06 0.00 12 6 0.00 0.01 0.03 -0.01 0.03 -0.03 0.05 0.02 0.00 13 1 0.03 -0.06 0.01 0.02 -0.08 -0.05 -0.16 -0.01 -0.01 14 1 0.04 0.01 -0.10 -0.10 -0.08 0.05 -0.05 -0.12 0.03 15 1 0.06 0.05 -0.04 -0.02 -0.07 0.12 -0.14 0.03 -0.01 16 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1419.8257 1422.0799 1468.9033 Red. masses -- 1.2455 1.3003 1.0896 Frc consts -- 1.4793 1.5493 1.3852 IR Inten -- 1.4318 6.9889 2.9147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.02 -0.09 0.06 -0.01 0.00 0.00 0.00 2 1 0.29 -0.24 -0.10 0.32 -0.22 -0.09 -0.03 -0.09 -0.02 3 1 0.34 -0.10 0.21 0.37 -0.07 0.18 -0.04 -0.05 0.08 4 1 0.18 -0.29 0.07 0.18 -0.31 0.06 -0.05 0.07 -0.03 5 6 -0.01 -0.01 0.00 0.04 -0.01 0.01 0.01 -0.01 0.00 6 1 0.08 0.07 0.02 -0.13 0.05 0.03 -0.02 0.04 0.02 7 6 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 0.03 8 1 -0.23 0.00 0.00 0.00 0.02 -0.01 0.00 0.65 0.20 9 1 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.60 10 6 -0.01 0.01 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.00 11 1 0.08 -0.07 -0.02 0.13 0.05 0.03 0.02 0.04 0.02 12 6 -0.08 -0.06 0.02 0.09 0.06 -0.01 0.00 0.00 0.00 13 1 0.29 0.24 0.10 -0.32 -0.22 -0.09 0.03 -0.09 -0.02 14 1 0.18 0.29 -0.07 -0.18 -0.31 0.06 0.05 0.07 -0.03 15 1 0.34 0.10 -0.21 -0.37 -0.07 0.18 0.04 -0.05 0.08 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 -0.01 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 40 41 42 A A A Frequencies -- 1493.1319 1494.9082 1504.5732 Red. masses -- 1.0518 1.0449 1.0471 Frc consts -- 1.3817 1.3757 1.3965 IR Inten -- 2.3432 11.8216 12.3922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.02 0.01 -0.02 -0.02 -0.02 -0.03 2 1 -0.02 0.37 0.11 0.07 -0.33 -0.10 0.37 0.26 0.04 3 1 0.21 0.24 -0.37 -0.23 -0.23 0.35 -0.24 0.03 -0.09 4 1 0.15 -0.29 -0.06 -0.13 0.29 0.12 0.08 0.04 0.46 5 6 -0.02 -0.01 0.01 0.02 0.02 -0.01 0.00 -0.02 -0.01 6 1 0.07 0.01 0.02 -0.06 -0.02 -0.03 -0.01 0.05 0.01 7 6 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 8 1 -0.01 0.00 0.00 0.00 -0.14 -0.04 0.00 0.06 0.02 9 1 -0.04 0.00 0.00 0.00 -0.08 0.13 0.00 0.04 -0.07 10 6 -0.02 0.01 -0.01 -0.02 0.02 -0.01 0.00 -0.02 -0.01 11 1 0.07 -0.01 -0.02 0.06 -0.02 -0.03 0.01 0.05 0.01 12 6 -0.02 0.02 -0.02 -0.02 0.01 -0.02 0.02 -0.02 -0.03 13 1 -0.02 -0.37 -0.11 -0.07 -0.33 -0.10 -0.37 0.26 0.04 14 1 0.15 0.29 0.06 0.13 0.29 0.12 -0.08 0.04 0.46 15 1 0.21 -0.24 0.37 0.23 -0.23 0.35 0.24 0.03 -0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1506.0160 1702.1643 3052.4346 Red. masses -- 1.0491 1.0366 1.0577 Frc consts -- 1.4020 1.7696 5.8066 IR Inten -- 1.1501 68.2772 6.2907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.38 0.21 0.03 0.00 0.00 0.00 0.00 0.03 -0.14 3 1 -0.26 0.01 -0.05 0.00 0.00 0.00 0.00 0.12 0.08 4 1 0.07 0.07 0.47 0.00 0.00 0.00 -0.09 -0.06 0.03 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 8 1 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.69 9 1 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 -0.33 10 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 12 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.38 -0.21 -0.03 0.00 0.00 0.00 0.00 0.03 -0.14 14 1 0.07 -0.07 -0.47 0.00 0.00 0.00 0.09 -0.06 0.03 15 1 -0.26 -0.01 0.05 0.00 0.00 0.00 0.00 0.12 0.08 16 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.86 -0.51 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3058.7944 3059.8447 3088.8101 Red. masses -- 1.0355 1.0385 1.0901 Frc consts -- 5.7085 5.7287 6.1279 IR Inten -- 18.7135 23.3132 1.7002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.02 0.02 -0.01 0.00 0.00 0.01 2 1 -0.01 0.11 -0.44 0.01 -0.10 0.42 0.00 0.01 -0.03 3 1 0.00 0.35 0.23 0.00 -0.32 -0.22 0.00 -0.03 -0.02 4 1 -0.28 -0.19 0.08 0.27 0.18 -0.08 0.05 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 6 1 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.18 0.53 7 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 0.05 8 1 0.00 0.00 0.00 0.00 -0.06 0.26 0.00 0.08 -0.31 9 1 0.00 0.00 0.00 0.00 -0.15 -0.10 0.00 -0.43 -0.26 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 11 1 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 -0.18 0.53 12 6 0.03 0.02 -0.01 0.02 0.02 -0.01 0.00 0.00 0.01 13 1 -0.01 -0.11 0.44 -0.01 -0.10 0.42 0.00 0.01 -0.03 14 1 -0.28 0.19 -0.08 -0.27 0.18 -0.08 -0.05 0.03 -0.01 15 1 0.00 -0.35 -0.23 0.00 -0.32 -0.21 0.00 -0.03 -0.02 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 -- 3092.8705 3107.7181 3136.5201 Red. masses -- 1.0865 1.0989 1.1021 Frc consts -- 6.1234 6.2528 6.3878 IR Inten -- 1.2700 12.1991 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.06 2 1 0.00 -0.02 0.09 0.00 0.04 -0.14 0.01 -0.13 0.46 3 1 0.00 0.07 0.04 0.00 -0.10 -0.06 0.00 0.42 0.27 4 1 -0.05 -0.04 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.01 5 6 0.00 -0.02 0.06 0.00 0.01 -0.03 0.00 0.00 -0.01 6 1 0.00 0.22 -0.66 -0.01 -0.12 0.37 0.00 -0.04 0.12 7 6 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 -0.14 0.53 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.47 0.28 0.00 0.00 0.00 10 6 0.00 0.02 -0.06 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 -0.22 0.66 0.01 -0.12 0.37 0.00 0.04 -0.12 12 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.06 13 1 0.00 0.02 -0.09 0.00 0.04 -0.14 0.01 0.13 -0.46 14 1 -0.05 0.04 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.01 15 1 0.00 -0.07 -0.04 0.00 -0.10 -0.06 0.00 -0.42 -0.27 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 -0.01 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 -- 3137.7067 3149.2705 3149.5439 Red. masses -- 1.1015 1.1032 1.1030 Frc consts -- 6.3895 6.4464 6.4464 IR Inten -- 41.7827 10.0677 13.6677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 -0.04 -0.05 0.02 -0.04 -0.05 0.02 2 1 0.01 -0.12 0.45 -0.01 0.05 -0.23 -0.01 0.05 -0.23 3 1 0.00 0.41 0.26 -0.01 0.21 0.15 -0.01 0.22 0.15 4 1 -0.02 -0.01 -0.01 0.50 0.32 -0.13 0.50 0.32 -0.13 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 -0.05 0.15 0.00 0.02 -0.05 0.00 0.02 -0.06 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.03 0.11 0.00 0.00 0.00 0.00 0.00 -0.02 9 1 0.00 0.11 0.07 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 -0.05 0.15 0.00 -0.02 0.05 0.00 0.02 -0.06 12 6 0.00 -0.02 -0.06 -0.04 0.05 -0.02 0.04 -0.05 0.02 13 1 -0.01 -0.12 0.45 -0.01 -0.05 0.23 0.01 0.05 -0.22 14 1 0.02 -0.01 -0.01 0.50 -0.32 0.13 -0.50 0.32 -0.13 15 1 0.00 0.41 0.26 -0.01 -0.21 -0.15 0.01 0.22 0.15 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 833.127551309.184471995.70735 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 -0.00444 Z 0.00000 0.00444 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10396 0.06616 0.04340 Rotational constants (GHZ): 2.16622 1.37852 0.90431 1 imaginary frequencies ignored. Zero-point vibrational energy 422757.1 (Joules/Mol) 101.04137 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.66 200.96 242.00 315.53 316.21 (Kelvin) 418.28 429.76 447.38 532.95 556.85 669.07 742.07 749.67 840.16 934.00 1159.95 1199.14 1247.89 1301.51 1323.69 1398.39 1463.15 1542.24 1592.29 1635.14 1660.99 1689.29 1694.54 1733.63 1844.80 1881.09 1960.75 1965.03 1980.34 2036.21 2042.81 2046.05 2113.42 2148.28 2150.84 2164.74 2166.82 2449.03 4391.77 4400.92 4402.43 4444.10 4449.95 4471.31 4512.75 4514.45 4531.09 4531.49 Zero-point correction= 0.161020 (Hartree/Particle) Thermal correction to Energy= 0.170575 Thermal correction to Enthalpy= 0.171520 Thermal correction to Gibbs Free Energy= 0.125679 Sum of electronic and zero-point Energies= -497.681891 Sum of electronic and thermal Energies= -497.672335 Sum of electronic and thermal Enthalpies= -497.671391 Sum of electronic and thermal Free Energies= -497.717232 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.038 35.756 96.479 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.166 Vibrational 105.260 29.795 25.321 Vibration 1 0.594 1.982 5.361 Vibration 2 0.615 1.914 2.808 Vibration 3 0.625 1.882 2.455 Vibration 4 0.647 1.812 1.965 Vibration 5 0.647 1.811 1.961 Vibration 6 0.687 1.691 1.470 Vibration 7 0.692 1.676 1.424 Vibration 8 0.700 1.653 1.357 Vibration 9 0.742 1.533 1.078 Vibration 10 0.755 1.498 1.012 Vibration 11 0.822 1.328 0.752 Vibration 12 0.871 1.215 0.620 Vibration 13 0.876 1.203 0.608 Vibration 14 0.941 1.066 0.478 Q Log10(Q) Ln(Q) Total Bot 0.155462D-57 -57.808374 -133.108701 Total V=0 0.180043D+17 16.255375 37.429385 Vib (Bot) 0.238546D-71 -71.622428 -164.916736 Vib (Bot) 1 0.544665D+01 0.736130 1.695001 Vib (Bot) 2 0.145589D+01 0.163130 0.375620 Vib (Bot) 3 0.119882D+01 0.078755 0.181341 Vib (Bot) 4 0.902215D+00 -0.044690 -0.102902 Vib (Bot) 5 0.900092D+00 -0.045713 -0.105258 Vib (Bot) 6 0.657537D+00 -0.182080 -0.419254 Vib (Bot) 7 0.637157D+00 -0.195753 -0.450739 Vib (Bot) 8 0.607796D+00 -0.216242 -0.497916 Vib (Bot) 9 0.491360D+00 -0.308600 -0.710579 Vib (Bot) 10 0.464849D+00 -0.332688 -0.766043 Vib (Bot) 11 0.364233D+00 -0.438621 -1.009962 Vib (Bot) 12 0.314176D+00 -0.502827 -1.157802 Vib (Bot) 13 0.309490D+00 -0.509353 -1.172828 Vib (Bot) 14 0.259924D+00 -0.585154 -1.347367 Vib (V=0) 0.276262D+03 2.441321 5.621350 Vib (V=0) 1 0.596955D+01 0.775942 1.786672 Vib (V=0) 2 0.203936D+01 0.309494 0.712636 Vib (V=0) 3 0.179891D+01 0.255010 0.587183 Vib (V=0) 4 0.153150D+01 0.185117 0.426248 Vib (V=0) 5 0.152964D+01 0.184590 0.425035 Vib (V=0) 6 0.132605D+01 0.122559 0.282203 Vib (V=0) 7 0.130992D+01 0.117245 0.269966 Vib (V=0) 8 0.128703D+01 0.109589 0.252337 Vib (V=0) 9 0.120102D+01 0.079552 0.183174 Vib (V=0) 10 0.118270D+01 0.072876 0.167803 Vib (V=0) 11 0.111860D+01 0.048675 0.112078 Vib (V=0) 12 0.109051D+01 0.037631 0.086649 Vib (V=0) 13 0.108803D+01 0.036643 0.084373 Vib (V=0) 14 0.106352D+01 0.026748 0.061589 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.528142D+06 5.722751 13.177121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001211 -0.000001031 -0.000000427 2 1 0.000000635 -0.000000335 0.000001284 3 1 0.000000038 -0.000001312 -0.000000835 4 1 0.000001206 0.000000684 -0.000000537 5 6 -0.000006342 0.000003212 -0.000004291 6 1 0.000001587 0.000003451 -0.000000007 7 6 0.000000029 0.000006075 -0.000000721 8 1 -0.000000019 0.000003384 0.000002379 9 1 0.000000018 -0.000003961 0.000003237 10 6 0.000006373 0.000002983 -0.000004321 11 1 -0.000001705 0.000003500 0.000000028 12 6 0.000001165 -0.000000982 -0.000000371 13 1 -0.000000697 -0.000000198 0.000001307 14 1 -0.000001190 0.000000593 -0.000000671 15 1 0.000000051 -0.000001395 -0.000000704 16 8 0.000003686 0.000049074 -0.000032204 17 8 0.000000620 -0.000053401 0.000032501 18 1 0.000000474 -0.000006017 0.000003965 19 8 -0.000003848 0.000047303 -0.000031006 20 8 -0.000000870 -0.000051628 0.000031393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053401 RMS 0.000015573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065480 RMS 0.000009347 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 --- -0.10176 0.00100 0.00223 0.00249 0.00401 Eigenvalues --- 0.01344 0.02113 0.03152 0.03568 0.03576 Eigenvalues --- 0.03792 0.03948 0.03991 0.04426 0.04453 Eigenvalues --- 0.04500 0.04517 0.05765 0.06747 0.07446 Eigenvalues --- 0.07496 0.08745 0.09761 0.11932 0.12446 Eigenvalues --- 0.12523 0.12936 0.14012 0.14756 0.15114 Eigenvalues --- 0.17016 0.17206 0.19131 0.19945 0.23941 Eigenvalues --- 0.25683 0.26345 0.26627 0.28381 0.30949 Eigenvalues --- 0.31417 0.32117 0.33438 0.33735 0.34115 Eigenvalues --- 0.34157 0.34244 0.34246 0.34426 0.34492 Eigenvalues --- 0.34613 0.34957 0.35011 0.48083 Eigenvectors required to have negative eigenvalues: R18 R19 R17 R20 R7 1 -0.67727 0.67727 0.18008 -0.18008 -0.04275 R13 D45 D43 D44 A32 1 0.04275 0.03560 0.03560 -0.03499 -0.03425 Angle between quadratic step and forces= 76.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029147 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R2 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R3 2.05617 0.00000 0.00000 0.00000 0.00000 2.05618 R4 2.86639 0.00000 0.00000 0.00001 0.00001 2.86640 R5 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R6 2.87792 0.00000 0.00000 -0.00001 -0.00001 2.87791 R7 2.72809 0.00000 0.00000 0.00000 0.00000 2.72809 R8 2.06503 0.00000 0.00000 0.00001 0.00001 2.06503 R9 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R10 2.87792 0.00000 0.00000 -0.00001 -0.00001 2.87791 R11 2.05991 0.00000 0.00000 0.00000 0.00000 2.05991 R12 2.86639 0.00000 0.00000 0.00001 0.00001 2.86640 R13 2.72809 0.00000 0.00000 0.00000 0.00000 2.72809 R14 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R15 2.05617 0.00000 0.00000 0.00000 0.00000 2.05618 R16 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R17 2.55826 -0.00007 0.00000 -0.00016 -0.00016 2.55810 R18 2.23250 0.00000 0.00000 -0.00004 -0.00004 2.23246 R19 2.23250 0.00000 0.00000 -0.00004 -0.00004 2.23246 R20 2.55825 -0.00006 0.00000 -0.00015 -0.00015 2.55810 A1 1.89201 0.00000 0.00000 0.00000 0.00000 1.89201 A2 1.89605 0.00000 0.00000 -0.00001 -0.00001 1.89605 A3 1.92895 0.00000 0.00000 0.00000 0.00000 1.92896 A4 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A5 1.92157 0.00000 0.00000 0.00000 0.00000 1.92157 A6 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A7 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A8 1.96289 0.00000 0.00000 -0.00002 -0.00002 1.96287 A9 1.87280 0.00000 0.00000 -0.00001 -0.00001 1.87278 A10 1.93355 0.00000 0.00000 0.00006 0.00006 1.93361 A11 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A12 1.90069 0.00000 0.00000 -0.00002 -0.00002 1.90067 A13 1.90290 0.00000 0.00000 -0.00006 -0.00006 1.90284 A14 1.89469 0.00000 0.00000 0.00004 0.00004 1.89473 A15 1.99512 0.00000 0.00000 0.00006 0.00006 1.99518 A16 1.86952 0.00000 0.00000 -0.00001 -0.00001 1.86951 A17 1.90290 0.00000 0.00000 -0.00006 -0.00006 1.90284 A18 1.89470 0.00000 0.00000 0.00004 0.00004 1.89473 A19 1.93355 0.00000 0.00000 0.00006 0.00006 1.93361 A20 1.96289 0.00000 0.00000 -0.00002 -0.00002 1.96287 A21 1.90068 0.00000 0.00000 -0.00001 -0.00001 1.90067 A22 1.93344 0.00000 0.00000 0.00000 0.00000 1.93344 A23 1.85600 0.00000 0.00000 -0.00001 -0.00001 1.85599 A24 1.87280 0.00000 0.00000 -0.00002 -0.00002 1.87278 A25 1.92896 0.00000 0.00000 0.00000 0.00000 1.92896 A26 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A27 1.92157 0.00000 0.00000 0.00000 0.00000 1.92157 A28 1.89605 0.00000 0.00000 -0.00001 -0.00001 1.89605 A29 1.89202 0.00000 0.00000 0.00000 0.00000 1.89201 A30 1.89737 0.00000 0.00000 0.00000 0.00000 1.89737 A31 1.94838 -0.00001 0.00000 0.00001 0.00001 1.94839 A32 1.80128 0.00000 0.00000 0.00012 0.00012 1.80139 A33 1.94838 -0.00001 0.00000 0.00001 0.00001 1.94839 A34 1.80127 0.00000 0.00000 0.00012 0.00012 1.80139 A35 2.90698 0.00001 0.00000 0.00023 0.00023 2.90721 A36 3.09494 0.00000 0.00000 0.00011 0.00011 3.09505 D1 3.06872 0.00000 0.00000 -0.00003 -0.00003 3.06870 D2 -1.04009 0.00000 0.00000 0.00004 0.00004 -1.04005 D3 1.04967 0.00000 0.00000 0.00000 0.00000 1.04967 D4 -1.12476 0.00000 0.00000 -0.00002 -0.00002 -1.12478 D5 1.04962 0.00000 0.00000 0.00004 0.00004 1.04966 D6 3.13937 0.00000 0.00000 0.00000 0.00000 3.13937 D7 0.97042 0.00000 0.00000 -0.00002 -0.00002 0.97040 D8 -3.13839 0.00000 0.00000 0.00004 0.00004 -3.13835 D9 -1.04863 0.00000 0.00000 0.00000 0.00000 -1.04863 D10 1.02953 0.00000 0.00000 0.00050 0.00050 1.03003 D11 -1.00152 0.00000 0.00000 0.00053 0.00053 -1.00100 D12 -3.11924 0.00000 0.00000 0.00042 0.00042 -3.11883 D13 -3.07934 0.00000 0.00000 0.00053 0.00053 -3.07881 D14 1.17279 0.00000 0.00000 0.00056 0.00056 1.17335 D15 -0.94493 0.00000 0.00000 0.00045 0.00045 -0.94448 D16 -1.04396 0.00000 0.00000 0.00054 0.00054 -1.04342 D17 -3.07501 0.00000 0.00000 0.00057 0.00057 -3.07444 D18 1.09046 0.00000 0.00000 0.00046 0.00046 1.09092 D19 2.22059 0.00000 0.00000 0.00026 0.00026 2.22085 D20 0.15079 0.00001 0.00000 0.00027 0.00027 0.15106 D21 -1.93354 0.00000 0.00000 0.00022 0.00022 -1.93332 D22 0.94488 0.00000 0.00000 -0.00041 -0.00041 0.94447 D23 3.11919 0.00000 0.00000 -0.00038 -0.00038 3.11882 D24 -1.09050 0.00000 0.00000 -0.00042 -0.00042 -1.09092 D25 3.07930 0.00000 0.00000 -0.00049 -0.00049 3.07880 D26 -1.02957 0.00000 0.00000 -0.00046 -0.00046 -1.03003 D27 1.04392 0.00000 0.00000 -0.00051 -0.00051 1.04341 D28 -1.17284 0.00000 0.00000 -0.00052 -0.00052 -1.17336 D29 1.00148 0.00000 0.00000 -0.00049 -0.00049 1.00099 D30 3.07497 0.00000 0.00000 -0.00053 -0.00053 3.07443 D31 1.04003 0.00000 0.00000 0.00002 0.00002 1.04005 D32 3.13833 0.00000 0.00000 0.00002 0.00002 3.13835 D33 -1.04968 0.00000 0.00000 0.00002 0.00002 -1.04966 D34 -3.06878 0.00000 0.00000 0.00008 0.00008 -3.06869 D35 -0.97048 0.00000 0.00000 0.00008 0.00008 -0.97040 D36 1.12470 0.00000 0.00000 0.00008 0.00008 1.12478 D37 -1.04972 0.00000 0.00000 0.00006 0.00006 -1.04966 D38 1.04858 0.00000 0.00000 0.00005 0.00005 1.04863 D39 -3.13943 0.00000 0.00000 0.00006 0.00006 -3.13937 D40 1.93360 0.00000 0.00000 -0.00027 -0.00027 1.93333 D41 -0.15073 -0.00001 0.00000 -0.00032 -0.00032 -0.15105 D42 -2.22052 0.00000 0.00000 -0.00031 -0.00031 -2.22083 D43 1.52273 0.00000 0.00000 -0.00036 -0.00036 1.52237 D44 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D45 -1.52268 0.00000 0.00000 0.00032 0.00032 -1.52236 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.466921D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5229 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4436 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0928 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0925 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5229 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5168 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4436 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0881 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3538 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1814 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1814 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3538 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.4045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6358 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5209 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7113 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0978 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4147 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.7779 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.4651 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.3033 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.7842 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.3412 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.9016 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.0284 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.558 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.3122 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1158 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.0283 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.558 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.7843 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.4653 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.9009 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7778 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.3412 -DE/DX = 0.0 ! ! A24 A(12,10,19) 107.3038 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5211 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4145 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.0977 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6358 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4045 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7113 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.6341 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.2055 -DE/DX = 0.0 ! ! A33 A(10,19,20) 111.634 -DE/DX = 0.0 ! ! A34 A(18,20,19) 103.2051 -DE/DX = 0.0 ! ! A35 L(17,18,20,7,-1) 166.5575 -DE/DX = 0.0 ! ! A36 L(17,18,20,7,-2) 177.3268 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 175.8249 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.5926 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.1417 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -64.4439 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 60.1386 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 179.8729 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 55.6011 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.8164 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -60.0821 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 58.9876 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -57.3829 -DE/DX = 0.0 ! ! D12 D(1,5,7,10) -178.7194 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.4333 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.1961 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -54.1403 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -59.8144 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.1849 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 62.4786 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 127.2303 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 8.6399 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -110.7835 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 54.1376 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 178.7167 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -62.481 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.4307 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.9902 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.8121 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -67.1988 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.3803 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 176.1826 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 59.5893 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) 179.8131 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -60.1421 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.8281 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -55.6042 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 64.4406 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -60.1447 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 60.0792 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -179.876 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 110.7872 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -8.636 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -127.2265 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 87.2462 -DE/DX = 0.0 ! ! D44 D(16,17,20,19) -0.0024 -DE/DX = 0.0 ! ! D45 D(10,19,20,18) -87.2431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE380\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,2.5265143132,-1.305969053,0.0098144508\H,2.5572144 749,-1.5846518194,1.0632468895\H,2.5335774384,-2.2173454122,-0.5875153 544\H,3.4190049554,-0.7288878804,-0.2233316183\C,1.2795104191,-0.49604 58671,-0.2898155842\H,1.280700519,-0.1527543066,-1.3244027776\C,0.0000 227684,-1.2598068469,0.0246710015\H,0.0000210758,-1.5347418708,1.08228 59558\H,0.0000329265,-2.1894566439,-0.5492172694\C,-1.2794751784,-0.49 6067882,-0.2898219148\H,-1.2806459678,-0.1527345276,-1.3243952323\C,-2 .526469367,-1.3060313722,0.0097394125\H,-2.5571681104,-1.584807753,1.0 631471542\H,-3.4189654095,-0.7289383639,-0.2233572058\H,-2.5335230217, -2.2173544664,-0.5876718371\O,1.3301202953,0.6899560159,0.5317311753\O ,1.1729069236,1.8146538965,-0.2051816878\H,-0.0000475478,1.9501473798, -0.2439449748\O,-1.3301224426,0.6899003212,0.5317719294\O,-1.172994064 5,1.8146304518,-0.2051025123\\Version=EM64L-G09RevD.01\State=2-A\HF=-4 97.842911\S2=0.757284\S2-1=0.\S2A=0.750033\RMSD=5.111e-09\RMSF=1.557e- 05\ZeroPoint=0.1610197\Thermal=0.1705755\Dipole=0.0000226,-1.8011768,- 0.5456737\DipoleDeriv=0.0145193,0.0439772,-0.0049339,0.0941342,0.02224 97,-0.0014778,0.0733765,-0.0411809,0.0980116,0.0493321,0.0014636,0.040 301,0.0065603,0.0619806,0.0261049,-0.0299453,0.064302,-0.0927147,0.016 8017,0.0007168,-0.0287665,0.07106,-0.0733225,-0.0736831,-0.0083262,-0. 087865,0.0149446,-0.0603902,-0.0249837,0.0198159,-0.0982008,0.0176202, 0.0299732,0.020158,0.0326138,0.0661909,0.3309195,0.0166797,-0.0025782, -0.4125679,0.4794482,0.0498484,-0.36403,0.1995487,0.2174602,0.0054797, 0.0064525,-0.0259238,0.0256594,-0.0173074,0.0778466,0.0377153,-0.01942 77,-0.0564293,-0.2432504,-0.0000019,-0.0000018,0.0000019,0.0340883,0.0 071433,-0.000002,-0.0620246,0.1280821,0.0119096,-0.0000023,0.0000006,0 .0000007,0.0622065,0.019411,-0.0000011,0.0734459,-0.0851022,0.1610709, 0.0000034,0.,0.0000024,-0.0859012,-0.0662742,0.0000008,-0.0957627,0.01 94257,0.3308783,-0.0166923,0.0025843,0.4125473,0.4794487,0.0498479,0.3 64042,0.1995735,0.217452,0.0054831,-0.0064528,0.0259236,-0.0256598,-0. 0173105,0.0778488,-0.037712,-0.0194272,-0.0564212,0.0145184,-0.0439744 ,0.0049238,-0.0941323,0.0222468,-0.0014805,-0.0733919,-0.0411939,0.098 0185,0.0493323,-0.0014612,-0.0403015,-0.0065661,0.0619711,0.026117,0.0 29946,0.0643163,-0.0927102,-0.0603867,0.0249842,-0.0198154,0.0982026,0 .0176175,0.0299681,-0.0201499,0.03261,0.0661957,0.0168006,-0.0007211,0 .0287701,-0.0710616,-0.0733114,-0.0736867,0.0083238,-0.0878708,0.01493 ,-0.3123646,0.0497201,-0.0466979,1.3651725,-0.3627849,0.0317124,-0.682 0698,-0.0851368,-0.2046438,0.8868182,-0.1134262,0.0405301,-1.349144,-0 .2759116,-0.1295732,0.933978,-0.0390225,-0.1840879,-1.7919656,-0.00003 15,0.0000312,-0.0000001,0.2856544,0.0182195,0.0000909,0.0366836,0.2201 268,-0.3122322,-0.049716,0.0467011,-1.3652051,-0.362829,0.0317517,0.68 20328,-0.0851186,-0.204666,0.8867261,0.1134656,-0.0405625,1.3491964,-0 .2758534,-0.1296174,-0.9340358,-0.0390629,-0.184063\Polar=129.954974,0 .000374,93.6955624,-0.0003516,-3.4117863,67.865815\PG=C01 [X(C5H11O4)] \NImag=1\\0.52135290,0.05059898,0.55722530,-0.01782504,0.01144270,0.57 548921,-0.04876078,0.00078091,-0.00321345,0.05177444,0.00052496,-0.063 65801,0.06425725,-0.00396284,0.06564601,-0.00496316,0.06540877,-0.2985 7197,0.00692121,-0.07269063,0.32264892,-0.04824422,-0.00037420,-0.0006 3037,-0.00127093,-0.00071218,-0.00006998,0.04982251,0.00156226,-0.2342 7973,-0.12391133,-0.00025524,0.00861186,0.00525263,-0.00217836,0.25372 788,0.00055537,-0.12464361,-0.12870299,0.00021074,-0.02692611,-0.01515 954,0.00079863,0.13623891,0.13557109,-0.22799297,-0.11852526,0.0486459 1,0.00167739,0.00155449,-0.00046691,0.00171404,0.00139498,-0.00083301, 0.24900920,-0.12203617,-0.12732718,0.03287448,-0.00523123,-0.00447461, 0.00044611,-0.02130298,-0.01298523,0.00736556,0.12854543,0.13427196,0. 04908233,0.03305728,-0.06158930,0.02610387,0.01685324,-0.00519047,-0.0 1593638,-0.00890541,0.00393403,-0.05170448,-0.03612593,0.06137132,-0.1 6290748,0.04748222,-0.02684647,-0.00160400,0.00143611,-0.00039074,0.00 126487,-0.00312418,-0.00001414,-0.02340945,0.01750795,-0.00641838,0.47 921398,0.05113053,-0.09868110,0.02285279,0.00711149,-0.00678820,0.0017 5948,0.01952324,-0.01319730,0.00643597,-0.01514466,0.00889024,-0.00506 738,-0.01286200,0.44896960,-0.02448091,0.01848594,-0.09155268,-0.03035 317,0.01930183,-0.00723247,0.01695137,-0.01020409,0.00261398,0.0066780 0,-0.00524564,0.00042050,0.00710276,-0.09790933,0.60619062,-0.00106896 ,0.00956968,-0.02743238,-0.00424399,0.00327994,-0.00096182,0.00095174, -0.00027809,0.00067174,0.00092773,-0.00079679,-0.00004001,-0.05108933, -0.00160144,0.00144071,0.05765252,0.00028536,-0.00446905,0.01648638,0. 00294096,-0.00114414,0.00028246,-0.00035698,0.00008651,-0.00022400,-0. 00015227,0.00080654,-0.00065198,-0.00021355,-0.07507372,0.09187178,0.0 0073398,0.08892401,-0.00045986,0.00204057,-0.00236257,-0.00015003,0.00 006714,0.00116629,-0.00035950,0.00050062,0.00015508,-0.00028382,-0.000 17119,0.00021957,0.00121464,0.07786830,-0.28304395,-0.00070869,-0.0828 1025,0.31159477,-0.03244721,-0.01168454,0.00776360,0.00191271,-0.00130 040,0.00052940,0.00048884,-0.00102137,-0.00011248,-0.00331087,0.002364 65,-0.00096065,-0.15199902,-0.04193203,0.02473204,-0.00197294,-0.00066 145,0.00075398,0.47177782,0.01447947,0.01285242,-0.00297318,0.00024002 ,0.00006746,-0.00023024,-0.00031284,-0.00001113,-0.00017420,0.00452720 ,-0.00233255,0.00088965,-0.03995107,-0.09705961,0.02022555,-0.00958780 ,-0.00380636,0.00306780,-0.00000203,0.55049047,-0.00695865,-0.00230347 ,0.00260174,-0.00131595,-0.00042164,0.00052658,0.00030275,-0.00034865, -0.00005782,-0.00174523,0.00045895,0.00019484,0.02736223,0.02163109,-0 .09325679,0.02773479,0.01604315,-0.00401359,-0.00000081,0.02585179,0.5 9531767,0.00170552,-0.00027196,0.00107294,-0.00057613,0.00018880,-0.00 068352,-0.00005363,0.00003597,-0.00002136,0.00019683,0.00006165,-0.000 41839,-0.00269466,-0.00774201,0.02993774,-0.00433962,-0.00272701,0.000 15273,-0.04823701,-0.00000009,0.00000029,0.05803292,0.00107526,0.00009 784,-0.00053232,-0.00010926,0.00050961,-0.00026651,0.00002589,0.000053 32,-0.00016194,0.00012269,-0.00012209,-0.00012012,-0.00219338,-0.00635 699,0.01872684,-0.00295099,-0.00107679,0.00043767,-0.00000013,-0.06211 248,0.05938995,0.00000014,0.06537885,-0.00029503,-0.00018625,0.0005878 3,0.00059404,-0.00028354,0.00029156,0.00000142,0.00011907,0.00001568,- 0.00001198,-0.00010353,0.00032750,0.00013900,0.00195954,-0.00843593,0. 00096033,0.00037362,0.00098229,0.00000028,0.06137124,-0.29282865,-0.00 000030,-0.06913320,0.31751831,0.00028553,-0.00005445,-0.00061040,-0.00 007111,0.00004511,-0.00000671,-0.00104601,-0.00002840,0.00013997,0.000 23584,0.00017493,0.00017016,0.00197992,-0.01886848,-0.01488731,0.00082 571,0.00027162,0.00038563,-0.04891565,0.00000195,0.00000123,-0.0008203 4,-0.00000002,0.,0.05461957,0.00112609,0.00019966,-0.00036644,-0.00004 335,0.00005009,0.00012786,-0.00010073,0.00074447,0.00017722,0.00007211 ,0.00016835,0.00036070,0.00247295,-0.01385961,-0.00990083,0.00020393,0 .00014631,0.00055336,0.00000201,-0.23465979,-0.11700902,-0.00000010,0. 00793525,0.00459752,-0.00000223,0.25638382,-0.00006042,-0.00021011,0.0 0004462,-0.00000129,-0.00015275,-0.00001382,-0.00007536,0.00015272,0.0 0040924,-0.00011397,0.00025349,-0.00002549,0.00032891,0.00649803,0.002 42914,-0.00064651,-0.00027570,0.00008167,0.00000130,-0.11759639,-0.120 86094,0.00000031,-0.02698878,-0.01491331,-0.00000143,0.12952282,0.1271 0962,-0.00209845,-0.00344930,0.00084208,-0.00013286,-0.00009945,-0.000 05093,0.00011668,0.00032392,0.00028603,-0.00065147,0.00087013,-0.00037 923,-0.03237030,0.01104641,-0.00690580,0.00203470,0.00101504,-0.000331 78,-0.15200086,0.03995094,-0.02736275,-0.00269445,0.00219339,-0.000138 97,0.00197952,-0.00247251,-0.00032903,0.47921354,-0.00504606,-0.003268 97,-0.00039531,0.00010768,0.00011522,0.00007990,0.00070738,-0.00063058 ,0.00007917,-0.00170783,0.00092092,-0.00001815,-0.01104783,0.01443908, -0.00301583,-0.00059693,-0.00002812,-0.00070771,0.04193199,-0.09705899 ,0.02163125,0.00774217,-0.00635713,0.00195980,0.01886872,-0.01385929,0 .00649812,0.01286377,0.44897883,0.00073995,0.00066633,-0.00143660,0.00 017733,0.00005770,0.00045665,0.00019790,-0.00016022,0.00005976,0.00038 955,-0.00003969,0.00075051,0.00690489,-0.00301563,0.00383054,0.0017024 5,-0.00044620,0.00001818,-0.02473209,0.02022530,-0.09325689,-0.0299380 3,0.01872640,-0.00843610,0.01488760,-0.00990061,0.00242923,-0.00710067 ,-0.09791607,0.60618270,-0.00001757,0.00010598,0.00019806,0.00012575,- 0.00009583,0.00019571,0.00000261,0.00002121,-0.00003039,0.00000451,-0. 00005375,0.00010092,0.00203467,0.00059700,-0.00170240,-0.00051867,-0.0 0039681,0.00069547,-0.00197239,0.00958858,-0.02773473,-0.00433968,0.00 295099,-0.00096039,0.00082562,-0.00020389,0.00064650,-0.05108935,0.001 59979,-0.00143637,0.05765249,0.00005554,0.00001594,-0.00010585,-0.0001 4216,0.00002783,-0.00008741,-0.00002060,0.00000845,0.00002118,0.000038 29,0.00001285,-0.00005222,-0.00101503,-0.00002808,-0.00044623,0.000396 84,0.00041387,-0.00028932,0.00066103,-0.00380660,0.01604254,0.00272688 ,-0.00107672,0.00037355,-0.00027160,0.00014628,-0.00027572,0.00021181, -0.07508062,0.09188015,-0.00073195,0.08893100,0.00005447,0.00002723,0. 00040941,0.00015678,-0.00005448,-0.00000496,-0.00004687,0.00005575,-0. 00002539,0.00000730,-0.00001487,-0.00000872,0.00033182,-0.00070768,0.0 0001821,-0.00069547,-0.00028932,0.00013177,-0.00075411,0.00306799,-0.0 0401351,-0.00015274,0.00043765,0.00098225,-0.00038563,0.00055333,0.000 08161,-0.00120997,0.07787642,-0.28303713,0.00070404,-0.08281921,0.3115 8804,-0.00111137,-0.00121776,0.00026043,0.00002301,0.00003980,-0.00002 965,0.00012677,-0.00009112,0.00001965,-0.00048680,0.00029315,-0.000094 36,-0.00209861,0.00504615,-0.00074012,-0.00001758,-0.00005555,-0.00005 447,-0.03244699,-0.01448061,0.00695752,0.00170552,-0.00107519,0.000294 97,0.00028558,-0.00112616,0.00006039,-0.16290616,-0.05113328,0.0244767 1,-0.00106934,-0.00028581,0.00045984,0.52135289,0.00121775,0.00112797, -0.00000026,-0.00001640,-0.00005879,0.00001487,-0.00016420,0.00009477, -0.00003028,0.00050049,-0.00028767,0.00005007,0.00344936,-0.00326881,0 .00066662,-0.00010599,0.00001595,0.00002719,0.01168409,0.01285264,-0.0 0230285,0.00027207,0.00009774,-0.00018620,0.00005445,0.00019978,-0.000 21007,-0.04748565,-0.09868535,0.01848578,-0.00957125,-0.00447038,0.002 04026,-0.05060079,0.55722150,-0.00026037,-0.00000016,0.00049773,0.0000 5914,-0.00007315,-0.00001832,-0.00005886,0.00008985,-0.00001512,-0.000 06242,0.00002726,-0.00005984,-0.00084185,-0.00039558,-0.00143670,-0.00 019806,-0.00010582,0.00040940,-0.00776364,-0.00297299,0.00260153,-0.00 107295,-0.00053245,0.00058773,0.00061039,-0.00036655,0.00004471,0.0268 4221,0.02285219,-0.09154936,0.02743170,0.01648682,-0.00236124,0.017819 91,0.01144017,0.57549185,0.00002302,0.00001640,-0.00005914,-0.00004040 ,0.00001088,-0.00001971,-0.00000543,-0.00000109,0.00000577,0.00001843, -0.00000252,-0.00000116,-0.00013283,-0.00010769,-0.00017729,0.00012574 ,0.00014216,-0.00015677,0.00191271,-0.00024000,0.00131595,-0.00057611, 0.00010920,-0.00059404,-0.00007109,0.00004341,0.00000130,-0.00160409,- 0.00711395,0.03035241,-0.00424395,-0.00294109,0.00014979,-0.04876071,- 0.00078115,0.00321301,0.05177448,-0.00003979,-0.00005879,-0.00007313,- 0.00001088,0.00002281,0.00000713,0.00002470,-0.00001934,-0.00000659,-0 .00001984,0.00000328,0.00001078,0.00009944,0.00011519,0.00005760,0.000 09585,0.00002784,-0.00005447,0.00130050,0.00006761,-0.00042154,-0.0001 8893,0.00050962,-0.00028359,-0.00004514,0.00005007,-0.00015277,-0.0014 3600,-0.00678978,0.01930206,-0.00327996,-0.00114418,0.00006697,-0.0005 2541,-0.06366990,0.06427809,0.00396345,0.06565896,0.00002965,0.0000148 7,-0.00001833,0.00001971,0.00000714,0.00001578,0.00000662,-0.00000833, -0.00001079,0.00000766,-0.00000653,0.00000298,0.00005093,0.00007994,0. 00045666,-0.00019570,-0.00008741,-0.00000497,-0.00052938,-0.00023035,0 .00052664,0.00068352,-0.00026645,0.00029154,0.00000676,0.00012786,-0.0 0001388,0.00039070,0.00175928,-0.00723064,0.00096150,0.00028237,0.0011 6638,0.00496276,0.06542943,-0.29856054,-0.00692052,-0.07271337,0.32263 612,-0.00048680,-0.00050049,0.00006244,0.00001842,0.00001985,-0.000007 66,0.00007087,-0.00003850,0.00000699,-0.00021163,0.00011524,-0.0000338 9,-0.00065151,0.00170782,-0.00038961,0.00000451,-0.00003829,-0.0000073 0,-0.00331076,-0.00452727,0.00174506,0.00019680,-0.00012266,0.00001196 ,0.00023587,-0.00007214,0.00011397,-0.02340956,0.01514473,-0.00667682, 0.00092766,0.00015224,0.00028381,-0.22799513,0.11852852,-0.04863594,0. 00167740,-0.00155451,0.00046678,0.24901154,-0.00029317,-0.00028769,0.0 0002727,0.00000252,0.00000329,-0.00000653,0.00002982,-0.00002281,0.000 01449,-0.00011524,0.00007374,-0.00001837,-0.00087020,0.00092094,-0.000 03976,0.00005375,0.00001285,-0.00001488,-0.00236477,-0.00233282,0.0004 5882,-0.00006166,-0.00012207,-0.00010354,-0.00017491,0.00016832,0.0002 5349,-0.01750881,0.00889091,-0.00524502,0.00079683,0.00080656,-0.00017 113,0.12203950,-0.12733033,0.03286851,0.00523358,-0.00447608,0.0004461 8,-0.12854876,0.13427566,0.00009434,0.00005004,-0.00005984,0.00000116, 0.00001078,0.00000298,0.00000140,-0.00000853,-0.00000170,0.00003388,-0 .00001836,-0.00000162,0.00037911,-0.00001804,0.00075049,-0.00010092,-0 .00005222,-0.00000872,0.00096028,0.00088931,0.00019501,0.00041843,-0.0 0012010,0.00032750,-0.00017015,0.00036071,-0.00002549,0.00641668,-0.00 506671,0.00041969,0.00004005,-0.00065190,0.00021948,-0.04907192,0.0330 5128,-0.06158361,-0.02610356,0.01685302,-0.00518899,0.05169385,-0.0361 1909,0.06136502,0.00012676,0.00016420,0.00005885,-0.00000543,-0.000024 70,-0.00000662,-0.00006844,0.00006142,0.00000837,0.00007087,-0.0000298 2,-0.00000140,0.00011668,-0.00070740,-0.00019786,0.00000260,0.00002059 ,0.00004687,0.00048884,0.00031292,-0.00030275,-0.00005364,-0.00002592, -0.00000136,-0.00104596,0.00010074,0.00007529,0.00126491,-0.01952171,- 0.01695285,0.00095183,0.00035694,0.00035949,-0.04824422,0.00037589,0.0 0063161,-0.00127096,0.00071206,0.00006999,0.00171384,0.02130172,0.0159 3838,0.04982231,0.00009113,0.00009478,0.00008985,0.00000109,-0.0000193 4,-0.00000832,-0.00006142,0.00008002,0.00000397,0.00003850,-0.00002281 ,-0.00000853,-0.00032386,-0.00063065,-0.00016026,-0.00002122,0.0000084 4,0.00005576,0.00102123,-0.00001117,-0.00034849,-0.00003592,0.00005335 ,0.00011907,0.00002841,0.00074443,0.00015269,0.00312439,-0.01319717,-0 .01020558,0.00027818,0.00008651,0.00050063,-0.00156032,-0.23425700,-0. 12392049,0.00025515,0.00861376,0.00525475,-0.00139490,-0.01298486,-0.0 0890674,0.00217639,0.25370323,-0.00001965,-0.00003028,-0.00001512,-0.0 0000577,-0.00000659,-0.00001079,-0.00000837,0.00000398,0.00001771,-0.0 0000699,0.00001449,-0.00000170,-0.00028606,0.00007913,0.00005980,0.000 03037,0.00002117,-0.00002538,0.00011251,-0.00017425,-0.00005797,0.0000 2138,-0.00016191,0.00001574,-0.00014005,0.00017727,0.00040924,0.000014 36,0.00643461,0.00261361,-0.00067171,-0.00022395,0.00015520,-0.0005541 1,-0.12465298,-0.12872522,-0.00021041,-0.02692395,-0.01516147,0.000832 80,0.00736404,0.00393387,-0.00079991,0.13624904,0.13559541,0.00168214, 0.02427709,0.01529197,0.00073435,-0.00051032,-0.00009054,-0.00305708,0 .00323706,-0.00179692,0.00215066,-0.00011442,0.00045361,-0.05424506,-0 .00223426,-0.00984363,0.00048663,-0.00004294,-0.00045333,0.00062629,-0 .02477095,-0.01559805,0.00100970,0.00058880,-0.00004923,-0.00383241,-0 .00290725,0.00183875,0.00081743,-0.00134078,-0.00109672,-0.00026365,0. 00031368,0.00016257,0.00035115,-0.00011298,-0.00010923,0.00002254,-0.0 0003386,0.00004253,0.00002310,0.00010246,0.00001973,-0.00003515,0.0000 8936,0.00003120,0.08630763,0.00608472,-0.03710548,-0.02007136,-0.00142 826,0.00168533,0.00027665,0.00513134,-0.00360877,0.00133936,-0.0025643 9,0.00253224,0.00005336,-0.00438539,-0.09235305,-0.05819450,0.00098602 ,-0.00989957,-0.00685388,-0.00586927,-0.03430706,-0.01759270,0.0016989 6,0.00147038,-0.00013880,-0.00829063,-0.00214955,0.00131726,0.00626672 ,-0.00974509,-0.00972604,0.00004072,0.00079657,0.00131546,-0.00269120, 0.00209772,0.00316564,0.00000245,-0.00043695,-0.00032707,-0.00084348,- 0.00035175,-0.00015297,0.00148657,0.00179076,0.00009501,-0.04016031,0. 41120578,0.00487550,0.00054970,0.00583139,0.00029785,0.00048811,0.0008 5302,-0.00185565,0.00203109,0.00108801,0.00025544,-0.00030728,-0.00025 526,-0.01261599,-0.02958610,-0.15432874,-0.00249344,-0.03651579,-0.029 00488,-0.00830381,-0.00456259,0.00241284,0.00000625,0.00072016,0.00128 544,0.00237260,0.00042607,0.00137421,-0.00005644,0.00645900,0.00442737 ,-0.00017928,-0.00036634,-0.00068722,0.00098457,-0.00172593,-0.0011646 1,-0.00002371,0.00015942,0.00012251,0.00052090,0.00031831,0.00001321,- 0.00061160,-0.00061761,0.00008498,0.04868834,-0.04529194,0.31971411,-0 .00204354,0.00082578,-0.00026300,0.00029589,-0.00002298,0.00033464,0.0 0018815,-0.00071784,0.00029579,-0.00063557,0.00017506,0.00025908,-0.00 050195,0.01392422,0.00875262,0.00087317,-0.00181176,-0.00151608,0.0019 1686,-0.00176319,-0.00259539,0.00051938,0.00036082,-0.00009503,-0.0036 6547,-0.00044223,-0.00032431,0.00207029,-0.01229584,-0.00804470,0.0003 8103,0.00066204,0.00106160,-0.00157144,0.00231038,0.00185014,-0.000011 55,-0.00032353,-0.00018302,-0.00079870,-0.00037890,-0.00008898,0.00090 975,0.00113195,-0.00002360,-0.02556516,0.00338279,-0.00703565,0.115646 24,-0.00129303,-0.00122939,0.00068119,0.00020515,-0.00068647,-0.000252 89,0.00020297,0.00113361,0.00032950,0.00146377,-0.00033864,-0.00030278 ,0.00305108,-0.06706973,0.01488583,0.00006302,0.00523885,0.00659968,-0 .00111739,-0.00201947,-0.00182942,-0.00033502,-0.00017540,-0.00012470, 0.00255816,-0.00032787,-0.00006687,-0.00561498,0.01209575,0.00903493,- 0.00046927,-0.00088279,-0.00132481,0.00240256,-0.00291848,-0.00316267, 0.00006445,0.00038881,0.00031347,0.00080364,0.00053831,0.00014346,-0.0 0134656,-0.00153829,0.00013745,0.01674997,-0.21364143,0.09864681,0.017 12520,0.28938397,-0.00083855,-0.00485418,-0.00192881,0.00050267,-0.000 30933,0.00029488,0.00114117,-0.00134563,0.00004728,-0.00092025,0.00063 029,0.00000759,0.00546919,0.00012790,0.02468353,0.00065414,-0.00357186 ,0.00364159,0.00316524,-0.00079844,0.00104496,-0.00050173,-0.00047821, 0.00012853,-0.00270155,0.00004428,0.00007753,-0.00058914,-0.00785679,- 0.00775040,0.00034872,0.00069358,0.00112372,-0.00159856,0.00168477,0.0 0201343,-0.00005958,-0.00035859,-0.00014294,-0.00062528,-0.00039265,-0 .00014856,0.00087179,0.00105003,-0.00001554,-0.01725301,0.13182866,-0. 14170881,-0.01794954,-0.12398116,0.12587782,0.00322384,0.00445409,0.00 442468,0.00013273,-0.00072866,-0.00037344,-0.00187597,0.00231869,-0.00 018321,0.00146890,-0.00081690,-0.00025087,-0.00379322,-0.02252445,-0.0 1505823,-0.00075138,0.00202264,0.00245647,-0.00505187,0.00000012,0.000 00008,-0.00051058,0.00000006,-0.00000007,0.00569298,0.00000007,-0.0000 0003,-0.00379488,0.02252375,0.01505925,-0.00075125,-0.00202273,-0.0024 5655,0.00322399,-0.00445424,-0.00442535,0.00013269,0.00072859,0.000373 54,0.00146894,0.00081699,0.00025094,-0.00187604,-0.00231882,0.00018310 ,-0.00647971,0.09195828,-0.05181156,0.07915573,-0.09203709,0.06285130, -0.14229109,0.00018760,-0.00042777,-0.00028567,-0.00012331,0.00013820, -0.00009976,0.00007911,-0.00003847,-0.00007107,-0.00006825,0.00002411, 0.00000529,0.00113871,-0.00131887,0.00158549,0.00012775,-0.00009720,-0 .00030699,-0.00000003,-0.00048664,0.00049303,-0.00000002,-0.00000121,- 0.00006634,0.00000002,0.00039654,0.00003031,-0.00113834,-0.00131880,0. 00158568,-0.00012783,-0.00009726,-0.00030716,-0.00018763,-0.00042764,- 0.00028572,0.00012333,0.00013822,-0.00009976,0.00006825,0.00002411,0.0 0000530,-0.00007909,-0.00003845,-0.00007108,0.02370557,-0.01579061,0.0 0737738,-0.01225563,-0.02533679,0.00989312,-0.00000243,0.08578759,0.00 011591,0.00052553,-0.00007267,-0.00008814,0.00007424,-0.00003392,-0.00 009966,0.00001506,-0.00000792,0.00002689,0.00003677,0.00003891,-0.0025 1546,-0.00119370,0.00115745,0.00044795,-0.00037535,-0.00037312,0.00000 023,-0.00051494,-0.00053336,0.,0.00008128,-0.00014191,-0.00000023,0.00 004405,-0.00008955,0.00251591,-0.00119564,0.00115634,-0.00044793,-0.00 037533,-0.00037304,-0.00011622,0.00052593,-0.00007234,0.00008815,0.000 07419,-0.00003396,-0.00002703,0.00003671,0.00003890,0.00009982,0.00001 526,-0.00000793,-0.01340308,0.01177808,-0.00667306,0.01373729,0.007661 43,-0.01631940,0.00000679,-0.03665325,0.04533085,0.00035087,0.00011276 ,0.00010887,0.00002252,0.00003389,-0.00004251,-0.00003501,-0.00008952, -0.00003117,0.00002300,-0.00010241,-0.00001971,0.00081799,0.00134202,0 .00109774,-0.00026361,-0.00031375,-0.00016269,0.00062518,0.02477137,0. 01559886,0.00100981,-0.00058879,0.00004926,-0.00383280,0.00290707,-0.0 0183873,-0.05424485,0.00223421,0.00984337,0.00048654,0.00004426,0.0004 5411,0.00168315,-0.02427510,-0.01529264,0.00073420,0.00051020,0.000090 59,0.00215065,0.00011431,-0.00045359,-0.00305680,-0.00323721,0.0017967 4,0.00253777,-0.00240712,0.00171203,-0.00327470,-0.00075799,0.00512261 ,-0.00647159,-0.02370528,0.01340237,0.08630194,0.00269111,0.00209780,0 .00316534,-0.00000240,-0.00043703,-0.00032699,-0.00148653,0.00179073,0 .00009492,0.00084344,-0.00035173,-0.00015294,-0.00626516,-0.00974609,- 0.00972595,-0.00004083,0.00079656,0.00131549,0.00587037,-0.03430570,-0 .01759291,-0.00169895,0.00147039,-0.00013909,0.00829064,-0.00214928,0. 00131697,0.00438453,-0.09234892,-0.05819162,-0.00098553,-0.00989795,-0 .00685294,-0.00608325,-0.03710513,-0.02007469,0.00142818,0.00168527,0. 00027695,0.00256464,0.00253240,0.00005358,-0.00513148,-0.00360929,0.00 133931,0.00240228,0.04211372,-0.02297213,0.04840270,-0.04430240,0.0301 4848,-0.09195968,-0.01579345,0.01178603,0.04014508,0.41121854,-0.00098 443,-0.00172589,-0.00116426,0.00002370,0.00015943,0.00012249,0.0006115 5,-0.00061753,0.00008499,-0.00052086,0.00031828,0.00001317,0.00005581, 0.00645935,0.00442667,0.00017926,-0.00036634,-0.00068710,0.00830335,-0 .00456240,0.00241293,-0.00000636,0.00072023,0.00128552,-0.00237266,0.0 0042614,0.00137420,0.01261566,-0.02958246,-0.15433266,0.00249455,-0.03 651474,-0.02900647,-0.00487638,0.00054638,0.00582996,-0.00029781,0.000 48806,0.00085300,-0.00025537,-0.00030723,-0.00025523,0.00185513,0.0020 3069,0.00108835,-0.00170961,-0.02297064,0.01129955,-0.02527379,0.02476 740,-0.01468188,0.05180858,0.00738028,-0.00667761,-0.04867896,-0.04529 770,0.31971634,-0.00157124,-0.00231014,-0.00184958,-0.00001155,0.00032 354,0.00018296,0.00090963,-0.00113179,0.00002364,-0.00079862,0.0003788 1,0.00008893,0.00206931,0.01229555,0.00804337,0.00038103,-0.00066199,- 0.00106148,0.00191630,0.00176330,0.00259554,0.00051939,-0.00036091,0.0 0009515,-0.00366528,0.00044222,0.00032436,-0.00049979,-0.01391996,-0.0 0875317,0.00087314,0.00181141,0.00151573,-0.00204371,-0.00082525,0.000 26319,0.00029592,0.00002306,-0.00033460,-0.00063553,-0.00017507,-0.000 25912,0.00018825,0.00071791,-0.00029582,-0.00327117,-0.04839852,0.0252 7369,-0.16388840,0.05828135,-0.03708965,0.07914778,0.01225749,-0.01374 355,-0.02556426,-0.00336918,0.00702864,0.11564880,-0.00240253,-0.00291 858,-0.00316239,-0.00006448,0.00038890,0.00031341,0.00134656,-0.001538 26,0.00013752,-0.00080362,0.00053829,0.00014343,0.00561381,0.01209675, 0.00903493,0.00046932,-0.00088280,-0.00132488,0.00111755,-0.00202024,- 0.00182990,0.00033501,-0.00017546,-0.00012462,-0.00255814,-0.00032799, -0.00006675,-0.00304601,-0.06707190,0.01488236,-0.00006323,0.00523870, 0.00659992,0.00129292,-0.00122860,0.00068174,-0.00020515,-0.00068644,- 0.00025296,-0.00146391,-0.00033869,-0.00030284,-0.00020276,0.00113375, 0.00032948,0.00076180,-0.04430319,0.02476967,-0.05828904,0.05168784,-0 .03215428,0.09204174,-0.02533563,0.00765365,-0.01673801,-0.21365846,0. 09864868,-0.01714185,0.28940202,0.00159857,0.00168496,0.00201320,0.000 05960,-0.00035864,-0.00014290,-0.00087181,0.00105004,-0.00001558,0.000 62529,-0.00039265,-0.00014852,0.00058981,-0.00785807,-0.00775034,-0.00 034876,0.00069367,0.00112366,-0.00316525,-0.00079865,0.00104479,0.0005 0179,-0.00047818,0.00012848,0.00270178,0.00004426,0.00007749,-0.005468 92,0.00012493,0.02468519,-0.00065401,-0.00357198,0.00364162,0.00083906 ,-0.00485422,-0.00192941,-0.00050268,-0.00030933,0.00029490,0.00092033 ,0.00063037,0.00000763,-0.00114123,-0.00134570,0.00004721,-0.00512535, 0.03015042,-0.01468405,0.03710193,-0.03215586,0.02375551,-0.06285540,0 .00989093,-0.01631267,0.01724347,0.13182989,-0.14170195,0.01795178,-0. 12397618,0.12586576\\0.00000121,0.00000103,0.00000043,-0.00000064,0.00 000034,-0.00000128,-0.00000004,0.00000131,0.00000084,-0.00000121,-0.00 000068,0.00000054,0.00000634,-0.00000321,0.00000429,-0.00000159,-0.000 00345,0.,-0.00000003,-0.00000608,0.00000072,0.00000002,-0.00000338,-0. 00000238,-0.00000002,0.00000396,-0.00000324,-0.00000637,-0.00000298,0. 00000432,0.00000170,-0.00000350,-0.00000003,-0.00000116,0.00000098,0.0 0000037,0.00000070,0.00000020,-0.00000131,0.00000119,-0.00000059,0.000 00067,-0.00000005,0.00000139,0.00000070,-0.00000369,-0.00004907,0.0000 3220,-0.00000062,0.00005340,-0.00003250,-0.00000047,0.00000602,-0.0000 0397,0.00000385,-0.00004730,0.00003101,0.00000087,0.00005163,-0.000031 39\\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 2 days 17 hours 21 minutes 51.6 seconds. File lengths (MBytes): RWF= 1345 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 23:08:47 2017.