Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307063/Gau-38936.inp" -scrdir="/scratch/10307063/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 38941. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p17-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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; ---- M017 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.6451 -1.40312 -1.70283 6 1.89151 -1.25238 -0.64613 1 1.87899 -2.2266 -0.14503 1 2.90356 -0.84056 -0.58277 6 0.88548 -0.30434 0.02097 6 -0.54384 -0.89781 -0.10242 1 -0.53399 -1.86298 0.44264 1 -0.70917 -1.15837 -1.15756 6 -1.69063 -0.06682 0.3865 1 -1.60031 0.416 1.35828 6 -3.06895 -0.29197 -0.14933 1 -3.50676 -1.23394 0.23193 1 -3.07181 -0.37358 -1.24491 1 -3.75625 0.51248 0.1373 6 1.29549 -0.00785 1.46632 1 1.28022 -0.93166 2.05675 1 0.63067 0.71841 1.93873 1 2.31065 0.40227 1.48945 8 1.0057 0.88033 -0.81119 8 0.31094 2.00623 -0.21564 1 -0.61842 1.8162 -0.46286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5349 estimate D2E/DX2 ! ! R5 R(5,6) 1.5525 estimate D2E/DX2 ! ! R6 R(5,15) 1.5314 estimate D2E/DX2 ! ! R7 R(5,19) 1.4527 estimate D2E/DX2 ! ! R8 R(6,7) 1.1085 estimate D2E/DX2 ! ! R9 R(6,8) 1.0993 estimate D2E/DX2 ! ! R10 R(6,9) 1.4982 estimate D2E/DX2 ! ! R11 R(9,10) 1.0889 estimate D2E/DX2 ! ! R12 R(9,11) 1.4958 estimate D2E/DX2 ! ! R13 R(11,12) 1.1065 estimate D2E/DX2 ! ! R14 R(11,13) 1.0986 estimate D2E/DX2 ! ! R15 R(11,14) 1.0962 estimate D2E/DX2 ! ! R16 R(15,16) 1.0965 estimate D2E/DX2 ! ! R17 R(15,17) 1.0921 estimate D2E/DX2 ! ! R18 R(15,18) 1.0951 estimate D2E/DX2 ! ! R19 R(19,20) 1.4509 estimate D2E/DX2 ! ! R20 R(20,21) 0.9803 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4372 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3984 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.904 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5828 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0563 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3957 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4367 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.7516 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.5654 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.2981 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.0222 estimate D2E/DX2 ! ! A12 A(15,5,19) 111.1378 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.5933 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.7786 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.8218 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.4805 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.2248 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2416 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.2737 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.3253 estimate D2E/DX2 ! ! A21 A(10,9,11) 117.5723 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.6719 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.765 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.9377 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.2208 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.6518 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.2782 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.961 estimate D2E/DX2 ! ! A29 A(5,15,17) 111.9658 estimate D2E/DX2 ! ! A30 A(5,15,18) 109.9154 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.596 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.4854 estimate D2E/DX2 ! ! A33 A(17,15,18) 107.8266 estimate D2E/DX2 ! ! A34 A(5,19,20) 110.9817 estimate D2E/DX2 ! ! A35 A(19,20,21) 101.5393 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.8967 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -175.4965 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.3868 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.0931 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 64.5137 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.3767 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.0602 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -55.333 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.7766 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 61.9521 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -50.8796 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -174.9722 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -62.176 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -175.0077 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 60.8997 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 172.7376 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 59.9059 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -64.1867 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.0619 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.1194 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.303 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 60.3468 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.4718 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.7117 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.1699 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.0115 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -55.8049 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -169.6287 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 74.5169 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -51.7975 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -46.3246 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 156.2326 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 75.4112 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -82.0317 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -169.6835 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 32.8737 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 72.3415 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -46.4956 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -168.1554 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -85.2552 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 155.9077 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 34.2479 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -79.692 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.645100 -1.403119 -1.702825 2 6 0 1.891508 -1.252384 -0.646134 3 1 0 1.878985 -2.226604 -0.145026 4 1 0 2.903561 -0.840558 -0.582766 5 6 0 0.885481 -0.304338 0.020974 6 6 0 -0.543835 -0.897809 -0.102418 7 1 0 -0.533985 -1.862979 0.442638 8 1 0 -0.709169 -1.158366 -1.157555 9 6 0 -1.690629 -0.066821 0.386503 10 1 0 -1.600306 0.416002 1.358283 11 6 0 -3.068947 -0.291971 -0.149327 12 1 0 -3.506758 -1.233941 0.231933 13 1 0 -3.071808 -0.373583 -1.244910 14 1 0 -3.756248 0.512477 0.137302 15 6 0 1.295488 -0.007848 1.466320 16 1 0 1.280218 -0.931660 2.056748 17 1 0 0.630670 0.718410 1.938728 18 1 0 2.310647 0.402270 1.489445 19 8 0 1.005699 0.880333 -0.811187 20 8 0 0.310940 2.006226 -0.215643 21 1 0 -0.618416 1.816204 -0.462863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095461 0.000000 3 H 1.777517 1.095614 0.000000 4 H 1.776156 1.094471 1.778341 0.000000 5 C 2.180785 1.534899 2.170187 2.173633 0.000000 6 C 2.758274 2.520366 2.763615 3.481171 1.552539 7 H 3.092393 2.727869 2.509979 3.730083 2.149894 8 H 2.428952 2.652152 2.977396 3.671948 2.158982 9 C 4.156690 3.911982 4.205868 4.758648 2.612732 10 H 4.817909 4.358207 4.620473 5.062749 2.913146 11 C 5.086280 5.076940 5.312707 6.013291 3.958113 12 H 5.505774 5.469243 5.489418 6.473845 4.494489 13 H 4.849624 5.075956 5.399424 6.030053 4.155405 14 H 6.019147 5.968723 6.272011 6.833905 4.714485 15 C 3.480300 2.523207 2.803530 2.734604 1.531351 16 H 3.806547 2.789643 2.623587 3.100093 2.166501 17 H 4.334843 3.486438 3.817516 3.735552 2.188315 18 H 3.727327 2.733908 3.125509 2.488017 2.164902 19 O 2.533378 2.315250 3.295369 2.572066 1.452718 20 O 3.951623 3.647198 4.514488 3.867899 2.392654 21 H 4.126142 3.968569 4.762597 4.413285 2.644334 6 7 8 9 10 6 C 0.000000 7 H 1.108484 0.000000 8 H 1.099336 1.757210 0.000000 9 C 1.498239 2.137091 2.130458 0.000000 10 H 2.230668 2.677536 3.098742 1.088868 0.000000 11 C 2.597197 3.040480 2.708453 1.495850 2.220590 12 H 3.000615 3.045893 3.124563 2.164344 2.761437 13 H 2.823251 3.392147 2.491100 2.159460 3.092794 14 H 3.516528 4.014847 3.708512 2.159738 2.479554 15 C 2.576059 2.799358 3.496722 3.175906 2.928642 16 H 2.826714 2.600777 3.786925 3.516191 3.255989 17 H 2.856204 3.202854 3.860625 2.900762 2.324999 18 H 3.517428 3.784057 4.308304 4.176929 3.913176 19 O 2.462762 3.386512 2.686454 3.098669 3.422494 20 O 3.029336 4.014720 3.455787 2.943872 2.942604 21 H 2.738859 3.789914 3.055961 2.327412 2.498249 11 12 13 14 15 11 C 0.000000 12 H 1.106501 0.000000 13 H 1.098622 1.763650 0.000000 14 H 1.096210 1.766685 1.778783 0.000000 15 C 4.662546 5.107698 5.153426 5.249482 0.000000 16 H 4.918456 5.131906 5.491132 5.579946 1.096479 17 H 4.366693 4.882943 5.003633 4.746851 1.092064 18 H 5.666355 6.172578 6.086827 6.216724 1.095116 19 O 4.291281 5.091220 4.287946 4.869403 2.461683 20 O 4.087755 5.027308 4.262143 4.347169 2.802647 21 H 3.247739 4.257775 3.380221 3.450492 3.272910 16 17 18 19 20 16 H 0.000000 17 H 1.777237 0.000000 18 H 1.778479 1.767519 0.000000 19 O 3.403488 2.780090 2.687813 0.000000 20 O 3.838546 2.530220 3.078771 1.450861 0.000000 21 H 4.183779 2.921131 3.793432 1.906550 0.980270 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.645100 -1.403119 -1.702825 2 6 0 1.891508 -1.252384 -0.646134 3 1 0 1.878985 -2.226604 -0.145026 4 1 0 2.903561 -0.840558 -0.582766 5 6 0 0.885481 -0.304338 0.020974 6 6 0 -0.543835 -0.897809 -0.102418 7 1 0 -0.533985 -1.862979 0.442638 8 1 0 -0.709169 -1.158366 -1.157555 9 6 0 -1.690629 -0.066821 0.386503 10 1 0 -1.600306 0.416002 1.358283 11 6 0 -3.068947 -0.291971 -0.149327 12 1 0 -3.506758 -1.233941 0.231933 13 1 0 -3.071808 -0.373583 -1.244910 14 1 0 -3.756248 0.512477 0.137302 15 6 0 1.295488 -0.007848 1.466320 16 1 0 1.280218 -0.931660 2.056748 17 1 0 0.630670 0.718410 1.938728 18 1 0 2.310647 0.402270 1.489445 19 8 0 1.005699 0.880333 -0.811187 20 8 0 0.310940 2.006226 -0.215643 21 1 0 -0.618416 1.816204 -0.462863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6663720 1.3804620 1.1752398 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.1651326719 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.1518907906 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-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) = -386.792991087 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30292 -19.29873 -10.35524 -10.30628 -10.29634 Alpha occ. eigenvalues -- -10.29055 -10.28204 -10.27622 -1.20990 -1.01063 Alpha occ. eigenvalues -- -0.90836 -0.86327 -0.79482 -0.79235 -0.68992 Alpha occ. eigenvalues -- -0.66283 -0.59869 -0.56947 -0.55340 -0.53611 Alpha occ. eigenvalues -- -0.52997 -0.50280 -0.49923 -0.48293 -0.46906 Alpha occ. eigenvalues -- -0.46683 -0.45840 -0.44651 -0.42972 -0.41389 Alpha occ. eigenvalues -- -0.37914 -0.35419 -0.27898 Alpha virt. eigenvalues -- 0.02696 0.03290 0.03670 0.04053 0.05176 Alpha virt. eigenvalues -- 0.05286 0.05525 0.06040 0.06440 0.07437 Alpha virt. eigenvalues -- 0.07657 0.07987 0.09047 0.09508 0.10690 Alpha virt. eigenvalues -- 0.11030 0.11326 0.11886 0.12056 0.12561 Alpha virt. eigenvalues -- 0.12804 0.13326 0.13643 0.14125 0.14433 Alpha virt. eigenvalues -- 0.14619 0.15160 0.15350 0.16227 0.16464 Alpha virt. eigenvalues -- 0.16907 0.17485 0.18283 0.18844 0.19067 Alpha virt. eigenvalues -- 0.20276 0.20639 0.20878 0.21497 0.22614 Alpha virt. eigenvalues -- 0.22770 0.23069 0.23821 0.23921 0.24400 Alpha virt. eigenvalues -- 0.24915 0.25495 0.26509 0.26748 0.27388 Alpha virt. eigenvalues -- 0.27573 0.28152 0.28904 0.29097 0.29955 Alpha virt. eigenvalues -- 0.30255 0.30856 0.31207 0.31704 0.32305 Alpha virt. eigenvalues -- 0.32807 0.33329 0.33990 0.34041 0.34917 Alpha virt. eigenvalues -- 0.35230 0.35832 0.35989 0.36431 0.36860 Alpha virt. eigenvalues -- 0.37167 0.37770 0.38216 0.38798 0.38996 Alpha virt. eigenvalues -- 0.39103 0.39936 0.40088 0.40311 0.40675 Alpha virt. eigenvalues -- 0.40874 0.41749 0.42219 0.42681 0.42826 Alpha virt. eigenvalues -- 0.43470 0.44498 0.44563 0.44631 0.45358 Alpha virt. eigenvalues -- 0.45906 0.46262 0.46824 0.47317 0.47940 Alpha virt. eigenvalues -- 0.48202 0.48881 0.49275 0.49455 0.49993 Alpha virt. eigenvalues -- 0.50395 0.50942 0.51250 0.51937 0.52713 Alpha virt. eigenvalues -- 0.52801 0.53477 0.54161 0.54496 0.54819 Alpha virt. eigenvalues -- 0.56138 0.56540 0.57143 0.57184 0.57893 Alpha virt. eigenvalues -- 0.58569 0.59069 0.59692 0.60108 0.61306 Alpha virt. eigenvalues -- 0.61614 0.62035 0.62471 0.62864 0.63877 Alpha virt. eigenvalues -- 0.64314 0.65405 0.66157 0.66819 0.67227 Alpha virt. eigenvalues -- 0.68177 0.69789 0.70798 0.71255 0.71919 Alpha virt. eigenvalues -- 0.72842 0.73080 0.74272 0.74421 0.74982 Alpha virt. eigenvalues -- 0.75909 0.77074 0.77415 0.77630 0.78021 Alpha virt. eigenvalues -- 0.78931 0.79520 0.80571 0.81174 0.81341 Alpha virt. eigenvalues -- 0.82236 0.82549 0.82793 0.83140 0.84297 Alpha virt. eigenvalues -- 0.84814 0.85122 0.85314 0.86695 0.87172 Alpha virt. eigenvalues -- 0.87553 0.88374 0.88697 0.89325 0.90379 Alpha virt. eigenvalues -- 0.90713 0.91104 0.92071 0.92571 0.93026 Alpha virt. eigenvalues -- 0.93734 0.93854 0.94749 0.94997 0.95869 Alpha virt. eigenvalues -- 0.96529 0.97215 0.97989 0.98527 0.99061 Alpha virt. eigenvalues -- 0.99593 1.00124 1.00905 1.01209 1.02647 Alpha virt. eigenvalues -- 1.02789 1.04254 1.04404 1.05287 1.05645 Alpha virt. eigenvalues -- 1.06356 1.06855 1.07369 1.07510 1.08509 Alpha virt. eigenvalues -- 1.08895 1.09992 1.10353 1.10928 1.12349 Alpha virt. eigenvalues -- 1.12748 1.13289 1.14076 1.14588 1.15538 Alpha virt. eigenvalues -- 1.15646 1.16551 1.17195 1.18198 1.18538 Alpha virt. eigenvalues -- 1.18884 1.19590 1.20296 1.21881 1.21946 Alpha virt. eigenvalues -- 1.22856 1.22877 1.23710 1.24533 1.25193 Alpha virt. eigenvalues -- 1.26861 1.27340 1.27582 1.28521 1.29511 Alpha virt. eigenvalues -- 1.29776 1.31370 1.32151 1.33011 1.33389 Alpha virt. eigenvalues -- 1.34527 1.35187 1.36346 1.36491 1.37441 Alpha virt. eigenvalues -- 1.37796 1.38655 1.39469 1.40892 1.41572 Alpha virt. eigenvalues -- 1.42130 1.42778 1.43286 1.43851 1.45478 Alpha virt. eigenvalues -- 1.46060 1.47011 1.47579 1.47688 1.48809 Alpha virt. eigenvalues -- 1.49676 1.51161 1.51506 1.52504 1.52532 Alpha virt. eigenvalues -- 1.53977 1.54936 1.55252 1.56179 1.56419 Alpha virt. eigenvalues -- 1.57308 1.57677 1.57867 1.58502 1.59189 Alpha virt. eigenvalues -- 1.60038 1.60153 1.61041 1.61600 1.62750 Alpha virt. eigenvalues -- 1.63025 1.63741 1.64924 1.65165 1.65493 Alpha virt. eigenvalues -- 1.65999 1.67086 1.67396 1.68390 1.68912 Alpha virt. eigenvalues -- 1.70093 1.70670 1.71027 1.71236 1.72665 Alpha virt. eigenvalues -- 1.73445 1.74318 1.76293 1.76468 1.77184 Alpha virt. eigenvalues -- 1.78139 1.78583 1.79106 1.79748 1.80422 Alpha virt. eigenvalues -- 1.81391 1.81407 1.82035 1.82242 1.83486 Alpha virt. eigenvalues -- 1.84593 1.85367 1.86970 1.87763 1.88406 Alpha virt. eigenvalues -- 1.88939 1.91032 1.92409 1.93061 1.94652 Alpha virt. eigenvalues -- 1.95617 1.96386 1.97484 1.97865 1.99090 Alpha virt. eigenvalues -- 1.99674 2.00933 2.01139 2.02715 2.03612 Alpha virt. eigenvalues -- 2.04572 2.05765 2.07003 2.08619 2.09684 Alpha virt. eigenvalues -- 2.10879 2.11176 2.11504 2.12084 2.13010 Alpha virt. eigenvalues -- 2.13469 2.15620 2.16234 2.17660 2.18820 Alpha virt. eigenvalues -- 2.19893 2.20335 2.21405 2.22371 2.22491 Alpha virt. eigenvalues -- 2.23885 2.25607 2.26451 2.27221 2.29021 Alpha virt. eigenvalues -- 2.30081 2.31018 2.33578 2.34590 2.36638 Alpha virt. eigenvalues -- 2.37121 2.39043 2.39729 2.41345 2.42807 Alpha virt. eigenvalues -- 2.43104 2.43649 2.45503 2.47656 2.48961 Alpha virt. eigenvalues -- 2.52871 2.53978 2.54577 2.58297 2.58949 Alpha virt. eigenvalues -- 2.60464 2.64393 2.66586 2.68863 2.70887 Alpha virt. eigenvalues -- 2.71905 2.72789 2.76482 2.78616 2.79080 Alpha virt. eigenvalues -- 2.83911 2.85263 2.90334 2.92480 2.94333 Alpha virt. eigenvalues -- 2.96037 3.00203 3.01303 3.03625 3.04312 Alpha virt. eigenvalues -- 3.07721 3.11994 3.12425 3.14514 3.15852 Alpha virt. eigenvalues -- 3.18446 3.20245 3.22882 3.23581 3.24173 Alpha virt. eigenvalues -- 3.26370 3.28908 3.30200 3.31128 3.32269 Alpha virt. eigenvalues -- 3.33536 3.36185 3.36355 3.37703 3.38253 Alpha virt. eigenvalues -- 3.39746 3.42112 3.42548 3.42943 3.44724 Alpha virt. eigenvalues -- 3.45758 3.46186 3.47923 3.49530 3.50271 Alpha virt. eigenvalues -- 3.51177 3.51951 3.53011 3.53770 3.54515 Alpha virt. eigenvalues -- 3.57292 3.57486 3.57769 3.59363 3.60649 Alpha virt. eigenvalues -- 3.61121 3.61572 3.62917 3.64338 3.64798 Alpha virt. eigenvalues -- 3.66521 3.67542 3.68555 3.69720 3.70536 Alpha virt. eigenvalues -- 3.71656 3.71821 3.72889 3.73998 3.75030 Alpha virt. eigenvalues -- 3.76920 3.78110 3.79426 3.80239 3.81166 Alpha virt. eigenvalues -- 3.81823 3.82770 3.83417 3.84963 3.86890 Alpha virt. eigenvalues -- 3.87360 3.88310 3.89742 3.91148 3.91625 Alpha virt. eigenvalues -- 3.93394 3.95110 3.95292 3.97064 3.98675 Alpha virt. eigenvalues -- 3.98878 3.99715 4.01335 4.03070 4.03872 Alpha virt. eigenvalues -- 4.04284 4.05774 4.07800 4.08543 4.09884 Alpha virt. eigenvalues -- 4.10895 4.12528 4.15104 4.15637 4.16026 Alpha virt. eigenvalues -- 4.17489 4.19238 4.19551 4.21754 4.23077 Alpha virt. eigenvalues -- 4.23920 4.25815 4.26586 4.27347 4.28997 Alpha virt. eigenvalues -- 4.30177 4.31636 4.34779 4.35805 4.36786 Alpha virt. eigenvalues -- 4.37682 4.39837 4.42471 4.42820 4.44511 Alpha virt. eigenvalues -- 4.46418 4.47688 4.48292 4.49460 4.52770 Alpha virt. eigenvalues -- 4.53304 4.54327 4.56299 4.57060 4.59144 Alpha virt. eigenvalues -- 4.59982 4.61207 4.61915 4.64002 4.64902 Alpha virt. eigenvalues -- 4.65642 4.66500 4.67813 4.70169 4.70940 Alpha virt. eigenvalues -- 4.72514 4.74449 4.77317 4.77789 4.78394 Alpha virt. eigenvalues -- 4.79742 4.82489 4.82961 4.83619 4.86869 Alpha virt. eigenvalues -- 4.87997 4.88194 4.89170 4.91626 4.94020 Alpha virt. eigenvalues -- 4.96930 4.97429 4.99298 4.99961 5.01451 Alpha virt. eigenvalues -- 5.01708 5.03588 5.05905 5.05983 5.07600 Alpha virt. eigenvalues -- 5.09558 5.11239 5.12329 5.13956 5.14504 Alpha virt. eigenvalues -- 5.14852 5.16666 5.19224 5.19578 5.22220 Alpha virt. eigenvalues -- 5.23352 5.23910 5.25029 5.25416 5.26761 Alpha virt. eigenvalues -- 5.28517 5.30550 5.32263 5.33590 5.34703 Alpha virt. eigenvalues -- 5.37989 5.38249 5.39035 5.44958 5.45918 Alpha virt. eigenvalues -- 5.48373 5.48953 5.50963 5.51774 5.55625 Alpha virt. eigenvalues -- 5.56845 5.58232 5.62389 5.64594 5.66720 Alpha virt. eigenvalues -- 5.71765 5.72363 5.78220 5.80901 5.83090 Alpha virt. eigenvalues -- 5.84939 5.86463 5.87773 5.92946 5.93923 Alpha virt. eigenvalues -- 5.97345 5.99456 6.00921 6.03568 6.04689 Alpha virt. eigenvalues -- 6.07102 6.09655 6.20420 6.35060 6.36639 Alpha virt. eigenvalues -- 6.38167 6.45976 6.51639 6.53503 6.54612 Alpha virt. eigenvalues -- 6.58124 6.58511 6.61731 6.65046 6.67808 Alpha virt. eigenvalues -- 6.69520 6.73407 6.75249 6.79009 6.83062 Alpha virt. eigenvalues -- 6.95230 6.96297 7.00122 7.03097 7.04746 Alpha virt. eigenvalues -- 7.08164 7.13334 7.20180 7.32679 7.39326 Alpha virt. eigenvalues -- 7.47183 7.66170 7.73310 7.81859 8.17819 Alpha virt. eigenvalues -- 8.39227 15.41548 15.47833 16.28205 16.97678 Alpha virt. eigenvalues -- 17.23967 17.86674 18.34361 19.63337 Beta occ. eigenvalues -- -19.30288 -19.29783 -10.35489 -10.29702 -10.29538 Beta occ. eigenvalues -- -10.29121 -10.28204 -10.27624 -1.20877 -1.00918 Beta occ. eigenvalues -- -0.89703 -0.85521 -0.79305 -0.79173 -0.67516 Beta occ. eigenvalues -- -0.65354 -0.59653 -0.56692 -0.54998 -0.53201 Beta occ. eigenvalues -- -0.51824 -0.49977 -0.49146 -0.47863 -0.46614 Beta occ. eigenvalues -- -0.46465 -0.45684 -0.44313 -0.42734 -0.41087 Beta occ. eigenvalues -- -0.37393 -0.35244 Beta virt. eigenvalues -- 0.00460 0.03091 0.03436 0.03818 0.04391 Beta virt. eigenvalues -- 0.05289 0.05489 0.05847 0.06413 0.06625 Beta virt. eigenvalues -- 0.07560 0.07901 0.08245 0.09216 0.09629 Beta virt. eigenvalues -- 0.10840 0.11128 0.11480 0.12023 0.12225 Beta virt. eigenvalues -- 0.12801 0.12942 0.13474 0.13848 0.14318 Beta virt. eigenvalues -- 0.14539 0.14791 0.15301 0.15691 0.16330 Beta virt. eigenvalues -- 0.16703 0.17060 0.17678 0.18456 0.18968 Beta virt. eigenvalues -- 0.19220 0.20455 0.20826 0.21042 0.21648 Beta virt. eigenvalues -- 0.22698 0.22938 0.23319 0.24175 0.24261 Beta virt. eigenvalues -- 0.24584 0.25058 0.25632 0.26570 0.26962 Beta virt. eigenvalues -- 0.27479 0.27695 0.28358 0.29072 0.29282 Beta virt. eigenvalues -- 0.30152 0.30391 0.31018 0.31411 0.31843 Beta virt. eigenvalues -- 0.32598 0.33030 0.33573 0.34083 0.34351 Beta virt. eigenvalues -- 0.35092 0.35424 0.35959 0.36110 0.36649 Beta virt. eigenvalues -- 0.36950 0.37479 0.37830 0.38458 0.39043 Beta virt. eigenvalues -- 0.39199 0.39233 0.40085 0.40188 0.40493 Beta virt. eigenvalues -- 0.40764 0.41050 0.41855 0.42335 0.42795 Beta virt. eigenvalues -- 0.42915 0.43580 0.44550 0.44682 0.44806 Beta virt. eigenvalues -- 0.45520 0.45997 0.46432 0.47300 0.47498 Beta virt. eigenvalues -- 0.48023 0.48292 0.48952 0.49358 0.49687 Beta virt. eigenvalues -- 0.50114 0.50514 0.51160 0.51401 0.52092 Beta virt. eigenvalues -- 0.52789 0.52890 0.53573 0.54275 0.54540 Beta virt. eigenvalues -- 0.54994 0.56324 0.56634 0.57188 0.57313 Beta virt. eigenvalues -- 0.57925 0.58626 0.59165 0.59945 0.60279 Beta virt. eigenvalues -- 0.61444 0.61813 0.62085 0.62588 0.62910 Beta virt. eigenvalues -- 0.63919 0.64429 0.65438 0.66205 0.66859 Beta virt. eigenvalues -- 0.67441 0.68325 0.69853 0.70873 0.71370 Beta virt. eigenvalues -- 0.72063 0.72901 0.73108 0.74314 0.74572 Beta virt. eigenvalues -- 0.75042 0.75989 0.77259 0.77516 0.77638 Beta virt. eigenvalues -- 0.78112 0.79046 0.79574 0.80608 0.81225 Beta virt. eigenvalues -- 0.81409 0.82216 0.82581 0.83010 0.83223 Beta virt. eigenvalues -- 0.84375 0.84949 0.85117 0.85437 0.86869 Beta virt. eigenvalues -- 0.87250 0.87588 0.88512 0.88833 0.89438 Beta virt. eigenvalues -- 0.90436 0.90778 0.91213 0.92116 0.92668 Beta virt. eigenvalues -- 0.93061 0.93754 0.94023 0.94799 0.95159 Beta virt. eigenvalues -- 0.95998 0.96570 0.97311 0.98055 0.98531 Beta virt. eigenvalues -- 0.99163 0.99599 1.00211 1.00954 1.01465 Beta virt. eigenvalues -- 1.02699 1.02967 1.04345 1.04419 1.05441 Beta virt. eigenvalues -- 1.05655 1.06422 1.06874 1.07359 1.07581 Beta virt. eigenvalues -- 1.08631 1.08975 1.10077 1.10487 1.10990 Beta virt. eigenvalues -- 1.12488 1.12744 1.13372 1.14084 1.14710 Beta virt. eigenvalues -- 1.15560 1.15663 1.16647 1.17389 1.18306 Beta virt. eigenvalues -- 1.18583 1.19044 1.19628 1.20316 1.21967 Beta virt. eigenvalues -- 1.22093 1.22907 1.23006 1.23743 1.24605 Beta virt. eigenvalues -- 1.25223 1.26875 1.27377 1.27651 1.28582 Beta virt. eigenvalues -- 1.29620 1.29864 1.31474 1.32224 1.32999 Beta virt. eigenvalues -- 1.33507 1.34618 1.35230 1.36412 1.36491 Beta virt. eigenvalues -- 1.37567 1.37853 1.38655 1.39538 1.40947 Beta virt. eigenvalues -- 1.41570 1.42187 1.42865 1.43532 1.43957 Beta virt. eigenvalues -- 1.45552 1.46233 1.47174 1.47674 1.47809 Beta virt. eigenvalues -- 1.48863 1.49767 1.51273 1.51516 1.52518 Beta virt. eigenvalues -- 1.52643 1.54098 1.55068 1.55353 1.56314 Beta virt. eigenvalues -- 1.56517 1.57431 1.57772 1.57959 1.58626 Beta virt. eigenvalues -- 1.59207 1.60118 1.60251 1.61124 1.61722 Beta virt. eigenvalues -- 1.62903 1.63214 1.63822 1.65051 1.65290 Beta virt. eigenvalues -- 1.65596 1.66195 1.67169 1.67502 1.68481 Beta virt. eigenvalues -- 1.69060 1.70331 1.70755 1.71224 1.71411 Beta virt. eigenvalues -- 1.72793 1.73715 1.74528 1.76382 1.76599 Beta virt. eigenvalues -- 1.77442 1.78329 1.78694 1.79387 1.79884 Beta virt. eigenvalues -- 1.80539 1.81496 1.81560 1.82183 1.82600 Beta virt. eigenvalues -- 1.83549 1.84811 1.85481 1.87054 1.87824 Beta virt. eigenvalues -- 1.88613 1.89102 1.91431 1.92833 1.93148 Beta virt. eigenvalues -- 1.94816 1.95681 1.96572 1.97549 1.97985 Beta virt. eigenvalues -- 1.99180 1.99815 2.01153 2.01376 2.02850 Beta virt. eigenvalues -- 2.03713 2.04617 2.05845 2.07290 2.08764 Beta virt. eigenvalues -- 2.09971 2.11028 2.11230 2.11571 2.12154 Beta virt. eigenvalues -- 2.13319 2.13562 2.15785 2.16546 2.17784 Beta virt. eigenvalues -- 2.18930 2.20107 2.20414 2.21662 2.22556 Beta virt. eigenvalues -- 2.22806 2.23868 2.25825 2.26619 2.27402 Beta virt. eigenvalues -- 2.29260 2.30319 2.31160 2.33686 2.34730 Beta virt. eigenvalues -- 2.36748 2.37330 2.39146 2.39822 2.41624 Beta virt. eigenvalues -- 2.42922 2.43271 2.43924 2.45687 2.47850 Beta virt. eigenvalues -- 2.49089 2.52994 2.54085 2.54678 2.58477 Beta virt. eigenvalues -- 2.59119 2.60703 2.64519 2.66752 2.69016 Beta virt. eigenvalues -- 2.71140 2.71989 2.73082 2.76615 2.78763 Beta virt. eigenvalues -- 2.79247 2.84023 2.85580 2.90592 2.92582 Beta virt. eigenvalues -- 2.94406 2.96170 3.00427 3.01607 3.04081 Beta virt. eigenvalues -- 3.05564 3.08020 3.12378 3.12586 3.15682 Beta virt. eigenvalues -- 3.16104 3.18788 3.20422 3.23197 3.23917 Beta virt. eigenvalues -- 3.24374 3.27093 3.29317 3.31152 3.31562 Beta virt. eigenvalues -- 3.32538 3.34261 3.36488 3.36686 3.38043 Beta virt. eigenvalues -- 3.38881 3.40278 3.42697 3.43023 3.43255 Beta virt. eigenvalues -- 3.45395 3.45987 3.46642 3.48346 3.49807 Beta virt. eigenvalues -- 3.50656 3.51318 3.52320 3.53271 3.54270 Beta virt. eigenvalues -- 3.55064 3.57460 3.57903 3.58174 3.59699 Beta virt. eigenvalues -- 3.60903 3.61643 3.62058 3.63101 3.64533 Beta virt. eigenvalues -- 3.65004 3.66988 3.67865 3.68893 3.69987 Beta virt. eigenvalues -- 3.71024 3.71945 3.72198 3.73148 3.74681 Beta virt. eigenvalues -- 3.75486 3.77461 3.78628 3.79968 3.80561 Beta virt. eigenvalues -- 3.82114 3.82268 3.83161 3.83836 3.85428 Beta virt. eigenvalues -- 3.87253 3.87964 3.88805 3.90290 3.91383 Beta virt. eigenvalues -- 3.92030 3.94004 3.95451 3.95767 3.97404 Beta virt. eigenvalues -- 3.99000 3.99366 4.00575 4.01581 4.03495 Beta virt. eigenvalues -- 4.04162 4.04715 4.05852 4.08175 4.09087 Beta virt. eigenvalues -- 4.10253 4.11180 4.12726 4.15332 4.15881 Beta virt. eigenvalues -- 4.16364 4.17775 4.19685 4.19814 4.22075 Beta virt. eigenvalues -- 4.23497 4.24104 4.25890 4.26983 4.27664 Beta virt. eigenvalues -- 4.29219 4.30428 4.31945 4.35059 4.36174 Beta virt. eigenvalues -- 4.37127 4.38177 4.39986 4.42606 4.43182 Beta virt. eigenvalues -- 4.44742 4.46668 4.47915 4.48517 4.49722 Beta virt. eigenvalues -- 4.53078 4.53614 4.54538 4.56587 4.57452 Beta virt. eigenvalues -- 4.59360 4.60377 4.61527 4.62098 4.64227 Beta virt. eigenvalues -- 4.64979 4.65809 4.66875 4.67981 4.70415 Beta virt. eigenvalues -- 4.71112 4.72808 4.74742 4.77594 4.77969 Beta virt. eigenvalues -- 4.78583 4.79871 4.82812 4.83307 4.83875 Beta virt. eigenvalues -- 4.87049 4.88162 4.88431 4.89603 4.92071 Beta virt. eigenvalues -- 4.94245 4.97210 4.97874 4.99739 5.00059 Beta virt. eigenvalues -- 5.01706 5.01911 5.03886 5.05999 5.06096 Beta virt. eigenvalues -- 5.08049 5.09615 5.11620 5.12582 5.14354 Beta virt. eigenvalues -- 5.14642 5.15170 5.16958 5.19612 5.19901 Beta virt. eigenvalues -- 5.22402 5.23600 5.24202 5.25284 5.25810 Beta virt. eigenvalues -- 5.26959 5.28632 5.30834 5.32529 5.33688 Beta virt. eigenvalues -- 5.34950 5.38085 5.38473 5.39323 5.45130 Beta virt. eigenvalues -- 5.46154 5.48575 5.49339 5.51179 5.52010 Beta virt. eigenvalues -- 5.55714 5.57052 5.58426 5.62545 5.64790 Beta virt. eigenvalues -- 5.66859 5.72100 5.72909 5.78348 5.80955 Beta virt. eigenvalues -- 5.83358 5.85080 5.86721 5.87858 5.93079 Beta virt. eigenvalues -- 5.94211 5.97441 5.99751 6.01057 6.03699 Beta virt. eigenvalues -- 6.04957 6.07243 6.09765 6.20501 6.35490 Beta virt. eigenvalues -- 6.36945 6.38397 6.46074 6.51866 6.53614 Beta virt. eigenvalues -- 6.54756 6.58186 6.58581 6.61809 6.65071 Beta virt. eigenvalues -- 6.67868 6.69588 6.73439 6.75310 6.79037 Beta virt. eigenvalues -- 6.83120 6.95312 6.96376 7.00211 7.03171 Beta virt. eigenvalues -- 7.04868 7.08287 7.13461 7.20324 7.32783 Beta virt. eigenvalues -- 7.39419 7.47228 7.66257 7.73405 7.81913 Beta virt. eigenvalues -- 8.17981 8.39260 15.41586 15.47915 16.29735 Beta virt. eigenvalues -- 16.97754 17.24016 17.86679 18.34542 19.63596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419836 0.494950 -0.008581 0.001186 -0.120771 -0.038944 2 C 0.494950 6.896343 0.410922 0.403127 -0.677832 -0.025773 3 H -0.008581 0.410922 0.398757 -0.025105 -0.027484 -0.012514 4 H 0.001186 0.403127 -0.025105 0.404616 -0.039666 0.005910 5 C -0.120771 -0.677832 -0.027484 -0.039666 6.650126 -0.487844 6 C -0.038944 -0.025773 -0.012514 0.005910 -0.487844 6.270765 7 H 0.002597 -0.007138 -0.014985 0.001541 0.049156 0.289513 8 H -0.033891 -0.088725 0.000644 -0.002296 -0.197116 0.629044 9 C 0.002581 -0.000808 0.009447 -0.001022 0.055400 -0.189375 10 H 0.000624 -0.004297 0.000337 0.000235 0.013202 -0.019075 11 C -0.001459 -0.007800 -0.000147 0.000353 -0.042687 0.027963 12 H 0.000062 -0.000144 -0.000007 -0.000025 0.002293 0.002109 13 H 0.000211 -0.000367 -0.000045 0.000178 0.010383 -0.012592 14 H -0.000242 0.000577 0.000078 0.000012 -0.013364 0.005360 15 C 0.004556 -0.030283 -0.008488 -0.024794 -0.540377 0.014288 16 H -0.000292 -0.011742 -0.002205 -0.000430 0.082909 -0.022550 17 H 0.001219 0.020018 0.002021 -0.002681 -0.112336 -0.031357 18 H -0.003966 -0.025565 0.000504 -0.008965 -0.091706 0.027620 19 O 0.032334 0.042060 -0.007346 0.017628 -0.644451 0.246185 20 O -0.002650 0.001027 0.001715 -0.005221 -0.043093 -0.022736 21 H -0.001175 0.004950 0.000938 -0.000879 -0.017243 0.036223 7 8 9 10 11 12 1 H 0.002597 -0.033891 0.002581 0.000624 -0.001459 0.000062 2 C -0.007138 -0.088725 -0.000808 -0.004297 -0.007800 -0.000144 3 H -0.014985 0.000644 0.009447 0.000337 -0.000147 -0.000007 4 H 0.001541 -0.002296 -0.001022 0.000235 0.000353 -0.000025 5 C 0.049156 -0.197116 0.055400 0.013202 -0.042687 0.002293 6 C 0.289513 0.629044 -0.189375 -0.019075 0.027963 0.002109 7 H 0.405670 -0.025397 -0.040978 -0.005547 -0.001492 0.004104 8 H -0.025397 0.512432 -0.121031 -0.003765 0.021186 -0.001400 9 C -0.040978 -0.121031 6.581544 0.305771 -0.179292 -0.031970 10 H -0.005547 -0.003765 0.305771 0.423302 -0.047027 -0.001014 11 C -0.001492 0.021186 -0.179292 -0.047027 6.056245 0.414071 12 H 0.004104 -0.001400 -0.031970 -0.001014 0.414071 0.351912 13 H 0.001490 -0.006247 -0.018821 0.000081 0.399425 0.008022 14 H -0.002465 0.004197 -0.025409 -0.007289 0.403592 -0.001350 15 C 0.030485 0.023023 -0.038118 -0.013039 -0.000234 0.000300 16 H -0.005320 -0.000423 0.008150 0.002227 0.001528 0.000051 17 H 0.002830 -0.001902 -0.007335 -0.007846 -0.000083 0.000037 18 H 0.001926 0.004686 -0.005691 -0.000258 -0.000403 0.000050 19 O -0.012670 0.032712 0.006878 0.003015 0.005253 -0.000150 20 O -0.000014 -0.003055 -0.027380 -0.011286 0.000429 -0.000011 21 H 0.000100 0.006475 0.007007 -0.004333 -0.006518 0.000275 13 14 15 16 17 18 1 H 0.000211 -0.000242 0.004556 -0.000292 0.001219 -0.003966 2 C -0.000367 0.000577 -0.030283 -0.011742 0.020018 -0.025565 3 H -0.000045 0.000078 -0.008488 -0.002205 0.002021 0.000504 4 H 0.000178 0.000012 -0.024794 -0.000430 -0.002681 -0.008965 5 C 0.010383 -0.013364 -0.540377 0.082909 -0.112336 -0.091706 6 C -0.012592 0.005360 0.014288 -0.022550 -0.031357 0.027620 7 H 0.001490 -0.002465 0.030485 -0.005320 0.002830 0.001926 8 H -0.006247 0.004197 0.023023 -0.000423 -0.001902 0.004686 9 C -0.018821 -0.025409 -0.038118 0.008150 -0.007335 -0.005691 10 H 0.000081 -0.007289 -0.013039 0.002227 -0.007846 -0.000258 11 C 0.399425 0.403592 -0.000234 0.001528 -0.000083 -0.000403 12 H 0.008022 -0.001350 0.000300 0.000051 0.000037 0.000050 13 H 0.354942 -0.005317 -0.000314 0.000180 -0.000306 -0.000157 14 H -0.005317 0.353749 0.000809 -0.000187 0.000516 0.000002 15 C -0.000314 0.000809 6.538715 0.332044 0.451487 0.483309 16 H 0.000180 -0.000187 0.332044 0.375657 -0.023040 -0.004023 17 H -0.000306 0.000516 0.451487 -0.023040 0.394971 0.009228 18 H -0.000157 0.000002 0.483309 -0.004023 0.009228 0.380483 19 O -0.001721 0.001847 0.089370 -0.012861 0.014743 0.006194 20 O 0.000186 0.000566 0.018326 0.005111 -0.008683 -0.003727 21 H -0.002622 0.001079 -0.004804 -0.001982 0.000649 0.001731 19 20 21 1 H 0.032334 -0.002650 -0.001175 2 C 0.042060 0.001027 0.004950 3 H -0.007346 0.001715 0.000938 4 H 0.017628 -0.005221 -0.000879 5 C -0.644451 -0.043093 -0.017243 6 C 0.246185 -0.022736 0.036223 7 H -0.012670 -0.000014 0.000100 8 H 0.032712 -0.003055 0.006475 9 C 0.006878 -0.027380 0.007007 10 H 0.003015 -0.011286 -0.004333 11 C 0.005253 0.000429 -0.006518 12 H -0.000150 -0.000011 0.000275 13 H -0.001721 0.000186 -0.002622 14 H 0.001847 0.000566 0.001079 15 C 0.089370 0.018326 -0.004804 16 H -0.012861 0.005111 -0.001982 17 H 0.014743 -0.008683 0.000649 18 H 0.006194 -0.003727 0.001731 19 O 8.926688 -0.177495 0.049119 20 O -0.177495 8.544353 0.180227 21 H 0.049119 0.180227 0.511224 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000146 -0.000315 0.000336 -0.000830 0.001443 0.000074 2 C -0.000315 0.006655 -0.001478 0.001258 0.004383 -0.000513 3 H 0.000336 -0.001478 -0.001786 0.000418 0.002709 -0.001308 4 H -0.000830 0.001258 0.000418 0.000294 -0.004821 0.000776 5 C 0.001443 0.004383 0.002709 -0.004821 0.009366 0.000211 6 C 0.000074 -0.000513 -0.001308 0.000776 0.000211 -0.044606 7 H -0.000395 -0.001282 0.000413 0.000336 0.002301 0.028550 8 H 0.000659 -0.000344 -0.000532 -0.000077 -0.003264 0.003308 9 C 0.000003 -0.001481 0.000022 0.000205 0.006424 -0.079612 10 H -0.000062 -0.000693 -0.000025 0.000067 0.001463 0.002577 11 C 0.000033 0.000086 0.000137 -0.000067 -0.004335 0.023712 12 H 0.000058 0.000033 -0.000056 0.000014 -0.000073 0.006320 13 H -0.000093 -0.000187 0.000038 0.000003 0.000064 0.001101 14 H -0.000022 0.000033 0.000032 -0.000015 0.000388 -0.000723 15 C -0.000961 -0.003305 0.000257 0.001460 0.005977 -0.000199 16 H -0.000004 0.000308 0.000047 0.000046 -0.002535 0.000804 17 H -0.000020 -0.000446 -0.000184 0.000253 0.003283 -0.000472 18 H 0.000040 -0.000267 0.000104 -0.000141 -0.000393 -0.000708 19 O -0.000353 -0.000467 -0.000156 0.001025 0.000240 -0.000940 20 O 0.000062 0.000463 -0.000048 -0.000115 0.003196 0.005181 21 H -0.000045 -0.000514 -0.000028 -0.000015 -0.000831 0.001120 7 8 9 10 11 12 1 H -0.000395 0.000659 0.000003 -0.000062 0.000033 0.000058 2 C -0.001282 -0.000344 -0.001481 -0.000693 0.000086 0.000033 3 H 0.000413 -0.000532 0.000022 -0.000025 0.000137 -0.000056 4 H 0.000336 -0.000077 0.000205 0.000067 -0.000067 0.000014 5 C 0.002301 -0.003264 0.006424 0.001463 -0.004335 -0.000073 6 C 0.028550 0.003308 -0.079612 0.002577 0.023712 0.006320 7 H 0.035209 0.000833 -0.013286 0.001504 0.000062 0.000700 8 H 0.000833 0.007972 -0.006550 0.000277 0.002013 -0.000595 9 C -0.013286 -0.006550 1.261847 -0.000424 -0.091377 -0.017419 10 H 0.001504 0.000277 -0.000424 -0.070421 0.007322 0.001581 11 C 0.000062 0.002013 -0.091377 0.007322 -0.034784 0.020875 12 H 0.000700 -0.000595 -0.017419 0.001581 0.020875 0.033366 13 H -0.000080 0.000755 -0.009309 0.000475 0.003436 0.000175 14 H -0.000295 0.000420 -0.002359 -0.002821 0.003515 -0.004326 15 C -0.000741 0.001017 -0.004366 -0.000978 0.000515 -0.000011 16 H 0.000635 -0.000128 -0.001642 0.000365 0.000172 0.000076 17 H -0.000698 0.000296 0.000665 -0.000311 -0.000109 -0.000170 18 H 0.000200 -0.000067 0.001206 -0.000035 0.000083 0.000016 19 O 0.000255 -0.000854 0.006686 0.000206 0.000087 -0.000006 20 O -0.000114 0.001058 -0.028592 -0.002585 0.000857 -0.000103 21 H -0.000362 0.000230 0.009645 0.001078 -0.001478 -0.000052 13 14 15 16 17 18 1 H -0.000093 -0.000022 -0.000961 -0.000004 -0.000020 0.000040 2 C -0.000187 0.000033 -0.003305 0.000308 -0.000446 -0.000267 3 H 0.000038 0.000032 0.000257 0.000047 -0.000184 0.000104 4 H 0.000003 -0.000015 0.001460 0.000046 0.000253 -0.000141 5 C 0.000064 0.000388 0.005977 -0.002535 0.003283 -0.000393 6 C 0.001101 -0.000723 -0.000199 0.000804 -0.000472 -0.000708 7 H -0.000080 -0.000295 -0.000741 0.000635 -0.000698 0.000200 8 H 0.000755 0.000420 0.001017 -0.000128 0.000296 -0.000067 9 C -0.009309 -0.002359 -0.004366 -0.001642 0.000665 0.001206 10 H 0.000475 -0.002821 -0.000978 0.000365 -0.000311 -0.000035 11 C 0.003436 0.003515 0.000515 0.000172 -0.000109 0.000083 12 H 0.000175 -0.004326 -0.000011 0.000076 -0.000170 0.000016 13 H 0.005588 0.001887 0.000048 0.000022 -0.000031 0.000020 14 H 0.001887 0.011850 -0.000042 -0.000069 0.000235 -0.000017 15 C 0.000048 -0.000042 0.001404 0.001388 -0.001633 0.000473 16 H 0.000022 -0.000069 0.001388 -0.000553 0.000455 -0.000059 17 H -0.000031 0.000235 -0.001633 0.000455 -0.000999 -0.000035 18 H 0.000020 -0.000017 0.000473 -0.000059 -0.000035 0.000362 19 O 0.000037 -0.000115 -0.001382 0.000180 -0.000252 -0.000026 20 O -0.000243 0.000622 -0.001044 -0.000202 0.000490 -0.000547 21 H -0.000299 -0.000120 -0.000676 0.000116 -0.000393 0.000012 19 20 21 1 H -0.000353 0.000062 -0.000045 2 C -0.000467 0.000463 -0.000514 3 H -0.000156 -0.000048 -0.000028 4 H 0.001025 -0.000115 -0.000015 5 C 0.000240 0.003196 -0.000831 6 C -0.000940 0.005181 0.001120 7 H 0.000255 -0.000114 -0.000362 8 H -0.000854 0.001058 0.000230 9 C 0.006686 -0.028592 0.009645 10 H 0.000206 -0.002585 0.001078 11 C 0.000087 0.000857 -0.001478 12 H -0.000006 -0.000103 -0.000052 13 H 0.000037 -0.000243 -0.000299 14 H -0.000115 0.000622 -0.000120 15 C -0.001382 -0.001044 -0.000676 16 H 0.000180 -0.000202 0.000116 17 H -0.000252 0.000490 -0.000393 18 H -0.000026 -0.000547 0.000012 19 O 0.000613 0.000174 -0.001262 20 O 0.000174 0.037056 0.008347 21 H -0.001262 0.008347 -0.021003 Mulliken charges and spin densities: 1 2 1 H 0.251817 -0.000248 2 C -1.393500 0.001926 3 H 0.281542 -0.001087 4 H 0.276298 0.000073 5 C 2.192501 0.025195 6 C -0.692218 -0.055346 7 H 0.326595 0.053744 8 H 0.250850 0.006428 9 C -0.289547 1.030287 10 H 0.375983 -0.061438 11 C -1.042903 -0.069245 12 H 0.252785 0.040404 13 H 0.273411 0.003408 14 H 0.283239 0.008059 15 C -1.326262 -0.002798 16 H 0.277198 -0.000576 17 H 0.297849 -0.000077 18 H 0.228726 0.000220 19 O -0.617333 0.003688 20 O -0.446588 0.023912 21 H 0.239560 -0.006528 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.583843 0.000665 5 C 2.192501 0.025195 6 C -0.114773 0.004826 9 C 0.086435 0.968849 11 C -0.233468 -0.017374 15 C -0.522490 -0.003232 19 O -0.617333 0.003688 20 O -0.207028 0.017384 Electronic spatial extent (au): = 1171.7809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6455 Y= -2.2825 Z= 0.7943 Tot= 2.9237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4864 YY= -53.8679 ZZ= -51.4571 XY= -3.8560 XZ= 1.5733 YZ= 1.0937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7841 YY= -2.5974 ZZ= -0.1867 XY= -3.8560 XZ= 1.5733 YZ= 1.0937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4552 YYY= 2.0014 ZZZ= -4.2673 XYY= -4.8563 XXY= 3.7524 XXZ= 0.1477 XZZ= -0.2595 YZZ= 2.1707 YYZ= 0.7824 XYZ= 1.9491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -922.2152 YYYY= -393.0160 ZZZZ= -247.4777 XXXY= 2.7090 XXXZ= -3.8262 YYYX= -9.4250 YYYZ= -7.5878 ZZZX= -1.5679 ZZZY= 0.5549 XXYY= -218.2589 XXZZ= -200.7073 YYZZ= -103.4427 XXYZ= 1.5729 YYXZ= 1.5038 ZZXY= -1.5557 N-N= 4.111518907906D+02 E-N=-1.724547786704D+03 KE= 3.841634800618D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.48070 0.17152 0.16034 2 C(13) -0.00125 -1.40256 -0.50047 -0.46784 3 H(1) 0.00005 0.21360 0.07622 0.07125 4 H(1) -0.00009 -0.40066 -0.14296 -0.13364 5 C(13) 0.01210 13.60527 4.85470 4.53823 6 C(13) -0.02201 -24.74546 -8.82979 -8.25420 7 H(1) 0.02816 125.86958 44.91339 41.98557 8 H(1) 0.00468 20.89848 7.45710 6.97098 9 C(13) 0.05594 62.88384 22.43852 20.97579 10 H(1) -0.01121 -50.11910 -17.88374 -16.71793 11 C(13) -0.02316 -26.03505 -9.28995 -8.68436 12 H(1) 0.02898 129.52067 46.21619 43.20344 13 H(1) 0.00870 38.89741 13.87956 12.97478 14 H(1) 0.00455 20.34436 7.25937 6.78615 15 C(13) -0.00100 -1.12777 -0.40242 -0.37619 16 H(1) 0.00003 0.12325 0.04398 0.04111 17 H(1) 0.00009 0.40136 0.14322 0.13388 18 H(1) 0.00018 0.79641 0.28418 0.26565 19 O(17) 0.00047 -0.28533 -0.10181 -0.09518 20 O(17) 0.00315 -1.90757 -0.68067 -0.63630 21 H(1) -0.00290 -12.98145 -4.63210 -4.33015 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001560 -0.001181 -0.000379 2 Atom 0.002376 0.000363 -0.002738 3 Atom 0.002835 -0.000625 -0.002209 4 Atom 0.002514 -0.001068 -0.001446 5 Atom 0.030632 -0.012726 -0.017906 6 Atom 0.001591 0.008368 -0.009959 7 Atom -0.000059 0.007493 -0.007435 8 Atom -0.003525 0.000511 0.003014 9 Atom -0.474997 0.531637 -0.056640 10 Atom -0.066166 0.009151 0.057015 11 Atom 0.010082 -0.000773 -0.009310 12 Atom 0.008095 -0.000291 -0.007804 13 Atom 0.002268 -0.006749 0.004482 14 Atom 0.016083 -0.008070 -0.008013 15 Atom 0.005249 -0.002993 -0.002256 16 Atom 0.002942 -0.002311 -0.000631 17 Atom 0.003383 -0.003722 0.000339 18 Atom 0.002918 -0.001644 -0.001274 19 Atom 0.025798 -0.012694 -0.013104 20 Atom 0.091950 -0.007998 -0.083952 21 Atom 0.012425 0.005494 -0.017919 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001454 -0.002427 0.001013 2 Atom -0.002572 -0.000939 -0.000605 3 Atom -0.002166 -0.001032 0.000091 4 Atom -0.000674 -0.000803 0.000034 5 Atom 0.008433 0.000609 0.001101 6 Atom -0.012819 -0.003831 -0.003230 7 Atom -0.010324 -0.001874 -0.001092 8 Atom -0.006128 -0.008633 0.010225 9 Atom 0.261733 -0.174967 -0.713228 10 Atom 0.017949 0.003596 0.026936 11 Atom 0.012794 0.004537 -0.003757 12 Atom 0.009560 0.002421 -0.000656 13 Atom 0.003302 0.012613 0.004478 14 Atom -0.005096 0.001624 -0.001210 15 Atom 0.000332 0.003921 -0.000453 16 Atom -0.001213 0.003734 -0.000744 17 Atom 0.002682 0.006520 0.001338 18 Atom 0.000452 0.001735 0.000055 19 Atom 0.011674 -0.006472 -0.006604 20 Atom 0.112033 -0.025910 -0.012072 21 Atom 0.024267 -0.000728 -0.010117 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.081 -0.386 -0.360 0.5310 -0.0959 0.8419 1 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.3315 0.9379 -0.1022 Bcc 0.0038 2.044 0.729 0.682 0.7799 -0.3334 -0.5298 Baa -0.0033 -0.445 -0.159 -0.148 0.3081 0.3604 0.8804 2 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.4633 0.7515 -0.4697 Bcc 0.0042 0.558 0.199 0.186 0.8309 -0.5526 -0.0646 Baa -0.0025 -1.342 -0.479 -0.448 0.2946 0.2943 0.9092 3 H(1) Bbb -0.0015 -0.808 -0.288 -0.269 0.3360 0.8588 -0.3868 Bcc 0.0040 2.149 0.767 0.717 0.8946 -0.4194 -0.1541 Baa -0.0016 -0.866 -0.309 -0.289 0.2189 0.2077 0.9534 4 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 0.1246 0.9631 -0.2384 Bcc 0.0028 1.487 0.530 0.496 0.9678 -0.1709 -0.1850 Baa -0.0182 -2.437 -0.870 -0.813 0.0298 -0.2427 0.9696 5 C(13) Bbb -0.0141 -1.887 -0.673 -0.630 -0.1830 0.9524 0.2440 Bcc 0.0322 4.325 1.543 1.443 0.9827 0.1847 0.0160 Baa -0.0142 -1.905 -0.680 -0.635 0.5086 0.3982 0.7634 6 C(13) Bbb -0.0040 -0.543 -0.194 -0.181 -0.6088 -0.4606 0.6459 Bcc 0.0182 2.448 0.873 0.816 -0.6088 0.7932 -0.0082 Baa -0.0095 -5.079 -1.812 -1.694 0.5717 0.3932 0.7201 7 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 -0.5866 -0.4177 0.6938 Bcc 0.0147 7.849 2.801 2.618 -0.5736 0.8191 0.0082 Baa -0.0097 -5.181 -1.849 -1.728 0.6789 -0.2743 0.6811 8 H(1) Bbb -0.0077 -4.091 -1.460 -1.365 0.5798 0.7695 -0.2680 Bcc 0.0174 9.272 3.308 3.093 -0.4505 0.5768 0.6814 Baa -0.5390 -72.333 -25.810 -24.128 0.9794 -0.1844 0.0826 9 C(13) Bbb -0.5340 -71.657 -25.569 -23.902 0.0333 0.5503 0.8343 Bcc 1.0730 143.990 51.379 48.030 0.1993 0.8144 -0.5450 Baa -0.0703 -37.495 -13.379 -12.507 0.9737 -0.2270 0.0205 10 H(1) Bbb 0.0003 0.165 0.059 0.055 0.2136 0.8771 -0.4302 Bcc 0.0700 37.330 13.320 12.452 0.0796 0.4232 0.9025 Baa -0.0150 -2.007 -0.716 -0.670 -0.4177 0.5651 0.7115 11 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 0.3484 -0.6236 0.6998 Bcc 0.0187 2.504 0.894 0.835 0.8392 0.5402 0.0636 Baa -0.0092 -4.923 -1.757 -1.642 -0.3606 0.4459 0.8192 12 H(1) Bbb -0.0052 -2.796 -0.998 -0.933 -0.4086 0.7140 -0.5685 Bcc 0.0145 7.719 2.754 2.575 0.8384 0.5398 0.0753 Baa -0.0095 -5.074 -1.811 -1.692 -0.6362 -0.3524 0.6863 13 H(1) Bbb -0.0078 -4.161 -1.485 -1.388 -0.4083 0.9086 0.0880 Bcc 0.0173 9.235 3.295 3.081 0.6546 0.2242 0.7219 Baa -0.0096 -5.127 -1.829 -1.710 0.1369 0.8514 0.5064 14 H(1) Bbb -0.0076 -4.076 -1.454 -1.359 -0.1630 -0.4848 0.8593 Bcc 0.0172 9.202 3.284 3.070 0.9771 -0.2001 0.0724 Baa -0.0042 -0.561 -0.200 -0.187 -0.3611 0.4185 0.8333 15 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.1534 0.9081 -0.3896 Bcc 0.0069 0.929 0.332 0.310 0.9198 0.0129 0.3921 Baa -0.0030 -1.593 -0.568 -0.531 -0.5385 -0.0401 0.8417 16 H(1) Bbb -0.0026 -1.370 -0.489 -0.457 0.1288 0.9832 0.1293 Bcc 0.0056 2.963 1.057 0.988 0.8327 -0.1781 0.5243 Baa -0.0053 -2.804 -1.001 -0.935 0.6033 -0.5581 -0.5697 17 H(1) Bbb -0.0040 -2.117 -0.755 -0.706 0.2079 0.7997 -0.5632 Bcc 0.0092 4.921 1.756 1.641 0.7699 0.2214 0.5985 Baa -0.0019 -1.034 -0.369 -0.345 -0.3432 0.3639 0.8659 18 H(1) Bbb -0.0016 -0.876 -0.313 -0.292 0.0489 0.9276 -0.3705 Bcc 0.0036 1.910 0.682 0.637 0.9380 0.0848 0.3361 Baa -0.0199 1.438 0.513 0.480 -0.1030 0.7592 0.6427 19 O(17) Bbb -0.0107 0.773 0.276 0.258 0.3197 -0.5865 0.7441 Bcc 0.0305 -2.210 -0.789 -0.737 0.9419 0.2821 -0.1823 Baa -0.0890 6.441 2.298 2.148 0.3177 -0.3056 0.8976 20 O(17) Bbb -0.0788 5.703 2.035 1.902 -0.4500 0.7846 0.4265 Bcc 0.1678 -12.144 -4.333 -4.051 0.8346 0.5394 -0.1117 Baa -0.0245 -13.087 -4.670 -4.365 -0.3342 0.5322 0.7778 21 H(1) Bbb -0.0099 -5.308 -1.894 -1.770 0.5900 -0.5255 0.6130 Bcc 0.0345 18.395 6.564 6.136 0.7350 0.6638 -0.1384 --------------------------------------------------------------------------------- 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 1 0.000271984 0.000850574 0.003756405 2 6 -0.000982124 0.000320190 0.000878689 3 1 -0.000346693 0.003566887 -0.001399998 4 1 -0.003690453 -0.001011433 0.000157825 5 6 -0.000145688 0.004075730 -0.003195689 6 6 0.000632415 -0.000202370 0.000287196 7 1 -0.000098663 0.003811386 -0.001738554 8 1 0.000743530 0.001215970 0.003339374 9 6 0.000094393 -0.002407043 0.000533552 10 1 0.000137328 -0.001258524 -0.003493063 11 6 0.000122606 -0.000303949 -0.000112422 12 1 0.002487700 0.003699538 -0.001226923 13 1 0.000674605 0.000385935 0.003936485 14 1 0.003072052 -0.002847467 -0.000884535 15 6 -0.000347775 -0.000486969 -0.000958698 16 1 -0.000175360 0.002898460 -0.002612419 17 1 0.001584037 -0.002367599 -0.002070585 18 1 -0.003498920 -0.001484940 -0.000643569 19 8 -0.008448632 0.005493271 0.011590123 20 8 -0.003173654 -0.015521888 -0.009413636 21 1 0.011087313 0.001574242 0.003270441 ------------------------------------------------------------------- Cartesian Forces: Max 0.015521888 RMS 0.003853574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017134006 RMS 0.003203168 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00304 0.00351 0.00622 0.00789 Eigenvalues --- 0.00821 0.00994 0.01032 0.03554 0.04059 Eigenvalues --- 0.05352 0.05472 0.05524 0.05545 0.05620 Eigenvalues --- 0.05692 0.07044 0.07179 0.07264 0.10158 Eigenvalues --- 0.13382 0.14977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16533 0.22011 Eigenvalues --- 0.22177 0.25000 0.27436 0.28976 0.29299 Eigenvalues --- 0.32563 0.32761 0.32817 0.32973 0.33756 Eigenvalues --- 0.33835 0.34074 0.34105 0.34172 0.34189 Eigenvalues --- 0.34228 0.34301 0.34575 0.34944 0.37891 Eigenvalues --- 0.38132 0.51332 RFO step: Lambda=-3.04136730D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04280193 RMS(Int)= 0.00157053 Iteration 2 RMS(Cart)= 0.00160673 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07012 -0.00380 0.00000 -0.01102 -0.01102 2.05910 R2 2.07041 -0.00381 0.00000 -0.01105 -0.01105 2.05937 R3 2.06825 -0.00378 0.00000 -0.01093 -0.01093 2.05732 R4 2.90054 -0.00689 0.00000 -0.02352 -0.02352 2.87701 R5 2.93387 -0.00809 0.00000 -0.02917 -0.02917 2.90470 R6 2.89383 -0.00686 0.00000 -0.02318 -0.02318 2.87065 R7 2.74524 -0.01006 0.00000 -0.02634 -0.02634 2.71890 R8 2.09473 -0.00417 0.00000 -0.01263 -0.01263 2.08211 R9 2.07744 -0.00360 0.00000 -0.01058 -0.01058 2.06686 R10 2.83126 -0.00697 0.00000 -0.02119 -0.02119 2.81007 R11 2.05766 -0.00366 0.00000 -0.01040 -0.01040 2.04727 R12 2.82675 -0.00661 0.00000 -0.01996 -0.01996 2.80679 R13 2.09098 -0.00456 0.00000 -0.01369 -0.01369 2.07729 R14 2.07610 -0.00396 0.00000 -0.01159 -0.01159 2.06451 R15 2.07154 -0.00425 0.00000 -0.01234 -0.01234 2.05919 R16 2.07205 -0.00385 0.00000 -0.01119 -0.01119 2.06086 R17 2.06370 -0.00343 0.00000 -0.00985 -0.00985 2.05385 R18 2.06947 -0.00381 0.00000 -0.01104 -0.01104 2.05843 R19 2.74173 -0.01713 0.00000 -0.04458 -0.04458 2.69715 R20 1.85244 -0.01164 0.00000 -0.02255 -0.02255 1.82990 A1 1.89259 0.00060 0.00000 0.00331 0.00330 1.89589 A2 1.89191 0.00071 0.00000 0.00480 0.00479 1.89670 A3 1.93564 -0.00070 0.00000 -0.00427 -0.00428 1.93136 A4 1.89513 0.00055 0.00000 0.00328 0.00327 1.89840 A5 1.92085 -0.00054 0.00000 -0.00356 -0.00357 1.91728 A6 1.92677 -0.00055 0.00000 -0.00317 -0.00318 1.92359 A7 1.91003 0.00010 0.00000 0.00052 0.00052 1.91055 A8 1.93298 0.00016 0.00000 0.00208 0.00207 1.93505 A9 1.77265 0.00038 0.00000 0.00785 0.00785 1.78050 A10 1.97743 -0.00050 0.00000 -0.00690 -0.00691 1.97052 A11 1.92025 -0.00016 0.00000 -0.00268 -0.00269 1.91756 A12 1.93972 0.00011 0.00000 0.00070 0.00066 1.94038 A13 1.86040 0.00096 0.00000 0.00372 0.00370 1.86410 A14 1.88109 0.00067 0.00000 0.00164 0.00163 1.88272 A15 2.05638 -0.00306 0.00000 -0.01547 -0.01549 2.04089 A16 1.84098 -0.00014 0.00000 0.00609 0.00607 1.84705 A17 1.90633 0.00074 0.00000 0.00187 0.00185 1.90818 A18 1.90663 0.00108 0.00000 0.00436 0.00433 1.91096 A19 2.06427 0.00024 0.00000 0.00272 0.00267 2.06693 A20 2.10007 -0.00112 0.00000 -0.00360 -0.00364 2.09643 A21 2.05202 0.00091 0.00000 0.00710 0.00706 2.05908 A22 1.94904 -0.00086 0.00000 -0.00538 -0.00539 1.94365 A23 1.95067 -0.00067 0.00000 -0.00429 -0.00430 1.94637 A24 1.95368 -0.00038 0.00000 -0.00205 -0.00206 1.95162 A25 1.85390 0.00072 0.00000 0.00387 0.00385 1.85775 A26 1.86142 0.00073 0.00000 0.00481 0.00480 1.86623 A27 1.88981 0.00062 0.00000 0.00397 0.00397 1.89378 A28 1.91918 -0.00071 0.00000 -0.00469 -0.00470 1.91448 A29 1.95417 -0.00082 0.00000 -0.00518 -0.00519 1.94898 A30 1.91838 -0.00046 0.00000 -0.00232 -0.00232 1.91606 A31 1.89536 0.00070 0.00000 0.00338 0.00336 1.89872 A32 1.89343 0.00063 0.00000 0.00420 0.00420 1.89763 A33 1.88193 0.00074 0.00000 0.00514 0.00513 1.88706 A34 1.93700 -0.00350 0.00000 -0.01383 -0.01383 1.92316 A35 1.77219 -0.00079 0.00000 -0.00482 -0.00482 1.76737 D1 1.02794 0.00013 0.00000 0.00259 0.00260 1.03054 D2 -3.06299 -0.00032 0.00000 -0.00441 -0.00441 -3.06740 D3 -1.00159 0.00008 0.00000 0.00153 0.00154 -1.00005 D4 -1.06628 0.00019 0.00000 0.00352 0.00352 -1.06275 D5 1.12598 -0.00027 0.00000 -0.00348 -0.00349 1.12249 D6 -3.09581 0.00013 0.00000 0.00246 0.00246 -3.09334 D7 3.12519 0.00020 0.00000 0.00373 0.00374 3.12893 D8 -0.96574 -0.00026 0.00000 -0.00327 -0.00327 -0.96902 D9 1.09566 0.00015 0.00000 0.00268 0.00268 1.09834 D10 1.08127 0.00014 0.00000 -0.00168 -0.00168 1.07959 D11 -0.88802 -0.00046 0.00000 -0.01117 -0.01117 -0.89918 D12 -3.05384 -0.00022 0.00000 -0.00696 -0.00696 -3.06080 D13 -1.08518 0.00021 0.00000 0.00016 0.00017 -1.08501 D14 -3.05446 -0.00039 0.00000 -0.00933 -0.00932 -3.06378 D15 1.06290 -0.00015 0.00000 -0.00511 -0.00511 1.05779 D16 3.01484 0.00057 0.00000 0.00650 0.00649 3.02133 D17 1.04555 -0.00004 0.00000 -0.00299 -0.00300 1.04256 D18 -1.12027 0.00020 0.00000 0.00122 0.00121 -1.11906 D19 -1.10064 0.00021 0.00000 0.00746 0.00747 -1.09317 D20 3.07386 0.00034 0.00000 0.00984 0.00984 3.08370 D21 0.98267 0.00025 0.00000 0.00829 0.00830 0.99097 D22 1.05325 0.00010 0.00000 0.00465 0.00465 1.05790 D23 -1.05543 0.00023 0.00000 0.00702 0.00702 -1.04841 D24 3.13656 0.00015 0.00000 0.00548 0.00548 -3.14115 D25 -3.05729 -0.00041 0.00000 -0.00364 -0.00364 -3.06093 D26 1.11721 -0.00027 0.00000 -0.00127 -0.00127 1.11594 D27 -0.97398 -0.00036 0.00000 -0.00281 -0.00281 -0.97679 D28 -2.96058 -0.00014 0.00000 -0.00658 -0.00659 -2.96717 D29 1.30057 -0.00038 0.00000 -0.01005 -0.01005 1.29052 D30 -0.90404 0.00031 0.00000 0.00042 0.00042 -0.90361 D31 -0.80852 0.00011 0.00000 0.00969 0.00968 -0.79884 D32 2.72677 -0.00020 0.00000 -0.00944 -0.00944 2.71733 D33 1.31617 -0.00023 0.00000 0.00488 0.00487 1.32105 D34 -1.43172 -0.00054 0.00000 -0.01426 -0.01425 -1.44597 D35 -2.96154 0.00060 0.00000 0.01554 0.01554 -2.94599 D36 0.57375 0.00029 0.00000 -0.00360 -0.00358 0.57017 D37 1.26260 0.00000 0.00000 0.00692 0.00694 1.26953 D38 -0.81150 0.00012 0.00000 0.00853 0.00854 -0.80296 D39 -2.93487 0.00008 0.00000 0.00795 0.00797 -2.92690 D40 -1.48798 -0.00016 0.00000 -0.01114 -0.01115 -1.49914 D41 2.72110 -0.00004 0.00000 -0.00953 -0.00955 2.71155 D42 0.59774 -0.00008 0.00000 -0.01011 -0.01012 0.58761 D43 -1.39089 0.00115 0.00000 0.12395 0.12395 -1.26693 Item Value Threshold Converged? Maximum Force 0.017134 0.000450 NO RMS Force 0.003203 0.000300 NO Maximum Displacement 0.238109 0.001800 NO RMS Displacement 0.042338 0.001200 NO Predicted change in Energy=-1.560256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.635792 -1.398357 -1.691642 2 6 0 1.880605 -1.243606 -0.641210 3 1 0 1.867364 -2.208534 -0.134914 4 1 0 2.884224 -0.826965 -0.574926 5 6 0 0.876590 -0.303477 0.011450 6 6 0 -0.535394 -0.899098 -0.107776 7 1 0 -0.524954 -1.855435 0.439288 8 1 0 -0.703155 -1.157551 -1.157211 9 6 0 -1.662773 -0.063181 0.383651 10 1 0 -1.560325 0.427899 1.343873 11 6 0 -3.033303 -0.272600 -0.149146 12 1 0 -3.474387 -1.203318 0.235001 13 1 0 -3.031135 -0.357956 -1.238295 14 1 0 -3.705649 0.537190 0.132971 15 6 0 1.271644 -0.001707 1.446887 16 1 0 1.260784 -0.921823 2.032198 17 1 0 0.595514 0.713985 1.907195 18 1 0 2.276864 0.417099 1.472334 19 8 0 0.983815 0.869591 -0.814689 20 8 0 0.277452 1.957582 -0.219347 21 1 0 -0.641378 1.690202 -0.367472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089628 0.000000 3 H 1.770146 1.089769 0.000000 4 H 1.769782 1.088685 1.770974 0.000000 5 C 2.162330 1.522450 2.152277 2.156032 0.000000 6 C 2.733486 2.498057 2.736532 3.452133 1.537101 7 H 3.068975 2.707124 2.485472 3.702550 2.134466 8 H 2.411281 2.636186 2.959260 3.649333 2.142616 9 C 4.119475 3.872890 4.163330 4.709291 2.577721 10 H 4.771240 4.309813 4.570190 5.001049 2.872076 11 C 5.044509 5.033038 5.269210 5.958669 3.913311 12 H 5.464790 5.426354 5.448082 6.421026 4.448674 13 H 4.802933 5.026537 5.351390 5.970888 4.103065 14 H 5.967122 5.914121 6.218459 6.766718 4.660301 15 C 3.454505 2.504655 2.779760 2.714627 1.519083 16 H 3.772890 2.763120 2.592284 3.072728 2.147878 17 H 4.300674 3.460923 3.785357 3.711287 2.169811 18 H 3.703728 2.716990 3.105622 2.471408 2.148064 19 O 2.517481 2.302158 3.273776 2.558778 1.438781 20 O 3.908333 3.604951 4.459986 3.830849 2.350451 21 H 4.059326 3.878474 4.641984 4.336939 2.534278 6 7 8 9 10 6 C 0.000000 7 H 1.101803 0.000000 8 H 1.093735 1.751458 0.000000 9 C 1.487024 2.123654 2.119615 0.000000 10 H 2.217812 2.665311 3.082826 1.083366 0.000000 11 C 2.575608 3.023812 2.688666 1.485287 2.211214 12 H 2.974513 3.027565 3.101625 2.145683 2.748473 13 H 2.792782 3.367146 2.462807 2.142432 3.073832 14 H 3.488753 3.991905 3.681262 2.143974 2.465896 15 C 2.547091 2.771160 3.466574 3.121707 2.866220 16 H 2.793968 2.568628 3.752992 3.464413 3.202217 17 H 2.817994 3.164193 3.818346 2.832849 2.246512 18 H 3.483951 3.752570 4.274874 4.115415 3.839354 19 O 2.436387 3.357769 2.659417 3.051313 3.365580 20 O 2.972168 3.951804 3.397828 2.865583 2.856748 21 H 2.604448 3.638126 2.955876 2.163744 2.316587 11 12 13 14 15 11 C 0.000000 12 H 1.099255 0.000000 13 H 1.092491 1.755480 0.000000 14 H 1.089678 1.758766 1.771053 0.000000 15 C 4.599268 5.043546 5.084390 5.175928 0.000000 16 H 4.859931 5.072573 5.425370 5.513731 1.090560 17 H 4.286046 4.799623 4.918917 4.656085 1.086853 18 H 5.594886 6.101937 6.010248 6.131784 1.089272 19 O 4.229041 5.027362 4.219732 4.795792 2.440641 20 O 3.992460 4.926867 4.164939 4.243434 2.757456 21 H 3.101865 4.094066 3.265613 3.312045 3.132747 16 17 18 19 20 16 H 0.000000 17 H 1.770332 0.000000 18 H 1.771604 1.761870 0.000000 19 O 3.375002 2.753841 2.665933 0.000000 20 O 3.785151 2.483924 3.038507 1.427272 0.000000 21 H 4.024836 2.767130 3.677202 1.874742 0.968339 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.658973 -1.390714 -1.672791 2 6 0 1.899935 -1.223706 -0.623346 3 1 0 1.896951 -2.184145 -0.108423 4 1 0 2.898504 -0.794812 -0.558974 5 6 0 0.883779 -0.289535 0.018998 6 6 0 -0.520940 -0.902627 -0.097452 7 1 0 -0.500422 -1.853834 0.458203 8 1 0 -0.683649 -1.172419 -1.144827 9 6 0 -1.658925 -0.075542 0.384377 10 1 0 -1.564060 0.425290 1.340333 11 6 0 -3.025890 -0.305698 -0.149022 12 1 0 -3.456849 -1.238015 0.242666 13 1 0 -3.020621 -0.400786 -1.237355 14 1 0 -3.708165 0.498693 0.124574 15 6 0 1.272515 0.029680 1.452386 16 1 0 1.271237 -0.885216 2.045923 17 1 0 0.587207 0.741536 1.905004 18 1 0 2.272739 0.460391 1.475907 19 8 0 0.978935 0.877249 -0.817453 20 8 0 0.258800 1.962222 -0.233208 21 1 0 -0.656566 1.682828 -0.380604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7449038 1.4147245 1.2090990 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 416.0907684604 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 416.0773939553 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005423 0.000545 -0.006305 Ang= 0.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794267088 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000078740 -0.000027099 -0.000036979 2 6 0.000148432 -0.000866646 0.000606576 3 1 0.000245166 -0.000086145 -0.000209169 4 1 0.000099462 -0.000140064 -0.000101816 5 6 0.002438309 0.001271226 -0.003067075 6 6 -0.000391342 -0.000869271 0.000241927 7 1 -0.000228922 0.000057581 -0.000129164 8 1 -0.000248184 -0.000050598 0.000121144 9 6 -0.001092553 -0.000743820 0.000045593 10 1 -0.000258945 -0.000394761 0.000179841 11 6 -0.000643519 0.000496384 0.000013357 12 1 0.000104015 0.000031184 -0.000041386 13 1 0.000052961 0.000024192 0.000105065 14 1 -0.000175819 -0.000166034 -0.000087430 15 6 0.000282446 -0.000326077 0.001164465 16 1 0.000104313 0.000095217 0.000094879 17 1 0.000635060 -0.000224308 0.000379413 18 1 -0.000092754 0.000077923 0.000225648 19 8 -0.002118783 0.002315525 0.004266749 20 8 0.003268496 -0.002205940 -0.003867019 21 1 -0.002206580 0.001731532 0.000095381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266749 RMS 0.001200635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009219024 RMS 0.001247441 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.56D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8388D-01 Trust test= 8.18D-01 RLast= 1.61D-01 DXMaxT set to 4.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00304 0.00351 0.00690 0.00791 Eigenvalues --- 0.00821 0.00995 0.01018 0.03648 0.04083 Eigenvalues --- 0.05392 0.05522 0.05584 0.05645 0.05659 Eigenvalues --- 0.05730 0.07079 0.07170 0.07230 0.10015 Eigenvalues --- 0.13276 0.15050 0.15615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16261 0.16530 0.22049 Eigenvalues --- 0.22309 0.22902 0.27869 0.29110 0.30221 Eigenvalues --- 0.32590 0.32771 0.32916 0.33354 0.33783 Eigenvalues --- 0.33903 0.34086 0.34136 0.34180 0.34214 Eigenvalues --- 0.34282 0.34520 0.34867 0.35787 0.36736 Eigenvalues --- 0.40331 0.52707 RFO step: Lambda=-7.19579281D-04 EMin= 2.28980490D-03 Quartic linear search produced a step of -0.14975. Iteration 1 RMS(Cart)= 0.05941763 RMS(Int)= 0.00192375 Iteration 2 RMS(Cart)= 0.00226332 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00001534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00002 0.00165 -0.00443 -0.00278 2.05632 R2 2.05937 -0.00003 0.00165 -0.00456 -0.00290 2.05646 R3 2.05732 0.00003 0.00164 -0.00437 -0.00273 2.05459 R4 2.87701 0.00096 0.00352 -0.00678 -0.00326 2.87375 R5 2.90470 0.00324 0.00437 -0.00187 0.00250 2.90720 R6 2.87065 0.00193 0.00347 -0.00385 -0.00038 2.87027 R7 2.71890 0.00114 0.00394 -0.00816 -0.00421 2.71469 R8 2.08211 -0.00012 0.00189 -0.00544 -0.00355 2.07855 R9 2.06686 -0.00007 0.00158 -0.00447 -0.00289 2.06397 R10 2.81007 0.00117 0.00317 -0.00556 -0.00239 2.80768 R11 2.04727 -0.00004 0.00156 -0.00434 -0.00278 2.04449 R12 2.80679 0.00056 0.00299 -0.00667 -0.00368 2.80310 R13 2.07729 -0.00008 0.00205 -0.00579 -0.00374 2.07356 R14 2.06451 -0.00011 0.00174 -0.00498 -0.00325 2.06126 R15 2.05919 -0.00004 0.00185 -0.00512 -0.00327 2.05593 R16 2.06086 -0.00003 0.00168 -0.00462 -0.00295 2.05791 R17 2.05385 -0.00038 0.00147 -0.00495 -0.00347 2.05038 R18 2.05843 -0.00005 0.00165 -0.00462 -0.00297 2.05546 R19 2.69715 -0.00246 0.00668 -0.02359 -0.01692 2.68023 R20 1.82990 0.00160 0.00338 -0.00649 -0.00311 1.82678 A1 1.89589 -0.00020 -0.00049 0.00044 -0.00006 1.89583 A2 1.89670 -0.00015 -0.00072 0.00070 -0.00002 1.89669 A3 1.93136 -0.00001 0.00064 -0.00201 -0.00136 1.93000 A4 1.89840 -0.00028 -0.00049 0.00021 -0.00028 1.89812 A5 1.91728 0.00044 0.00053 0.00111 0.00165 1.91893 A6 1.92359 0.00018 0.00048 -0.00041 0.00006 1.92366 A7 1.91055 -0.00053 -0.00008 -0.00803 -0.00813 1.90242 A8 1.93505 -0.00039 -0.00031 -0.00728 -0.00761 1.92744 A9 1.78050 -0.00025 -0.00118 -0.00028 -0.00140 1.77910 A10 1.97052 0.00027 0.00103 -0.00073 0.00019 1.97071 A11 1.91756 0.00056 0.00040 0.00863 0.00900 1.92656 A12 1.94038 0.00028 -0.00010 0.00763 0.00750 1.94788 A13 1.86410 -0.00056 -0.00055 0.00028 -0.00026 1.86384 A14 1.88272 -0.00091 -0.00024 -0.00111 -0.00136 1.88136 A15 2.04089 0.00313 0.00232 0.00686 0.00918 2.05008 A16 1.84705 0.00029 -0.00091 -0.00054 -0.00145 1.84560 A17 1.90818 -0.00131 -0.00028 -0.00596 -0.00624 1.90195 A18 1.91096 -0.00087 -0.00065 -0.00014 -0.00080 1.91016 A19 2.06693 -0.00017 -0.00040 -0.00016 -0.00056 2.06638 A20 2.09643 0.00047 0.00055 -0.00014 0.00041 2.09684 A21 2.05908 -0.00032 -0.00106 0.00078 -0.00027 2.05881 A22 1.94365 -0.00015 0.00081 -0.00321 -0.00241 1.94125 A23 1.94637 -0.00014 0.00064 -0.00264 -0.00199 1.94437 A24 1.95162 0.00042 0.00031 0.00166 0.00197 1.95360 A25 1.85775 0.00004 -0.00058 0.00120 0.00062 1.85837 A26 1.86623 -0.00009 -0.00072 0.00171 0.00099 1.86722 A27 1.89378 -0.00008 -0.00059 0.00152 0.00092 1.89470 A28 1.91448 0.00002 0.00070 -0.00189 -0.00118 1.91330 A29 1.94898 0.00091 0.00078 0.00305 0.00383 1.95281 A30 1.91606 0.00012 0.00035 -0.00064 -0.00029 1.91577 A31 1.89872 -0.00039 -0.00050 -0.00004 -0.00054 1.89818 A32 1.89763 -0.00018 -0.00063 -0.00001 -0.00064 1.89699 A33 1.88706 -0.00052 -0.00077 -0.00051 -0.00128 1.88578 A34 1.92316 0.00922 0.00207 0.02567 0.02774 1.95090 A35 1.76737 0.00399 0.00072 0.01918 0.01990 1.78727 D1 1.03054 0.00024 -0.00039 0.00722 0.00681 1.03735 D2 -3.06740 -0.00007 0.00066 -0.00458 -0.00390 -3.07131 D3 -1.00005 -0.00006 -0.00023 0.00085 0.00062 -0.99943 D4 -1.06275 0.00021 -0.00053 0.00723 0.00669 -1.05607 D5 1.12249 -0.00010 0.00052 -0.00457 -0.00403 1.11846 D6 -3.09334 -0.00008 -0.00037 0.00086 0.00050 -3.09285 D7 3.12893 0.00016 -0.00056 0.00653 0.00595 3.13488 D8 -0.96902 -0.00015 0.00049 -0.00527 -0.00476 -0.97378 D9 1.09834 -0.00013 -0.00040 0.00016 -0.00024 1.09810 D10 1.07959 -0.00048 0.00025 -0.07022 -0.06996 1.00963 D11 -0.89918 -0.00012 0.00167 -0.06922 -0.06753 -0.96672 D12 -3.06080 -0.00050 0.00104 -0.07312 -0.07207 -3.13287 D13 -1.08501 0.00023 -0.00003 -0.05424 -0.05426 -1.13927 D14 -3.06378 0.00059 0.00140 -0.05324 -0.05183 -3.11562 D15 1.05779 0.00022 0.00077 -0.05714 -0.05637 1.00142 D16 3.02133 -0.00076 -0.00097 -0.07028 -0.07127 2.95006 D17 1.04256 -0.00041 0.00045 -0.06928 -0.06884 0.97371 D18 -1.11906 -0.00078 -0.00018 -0.07319 -0.07338 -1.19244 D19 -1.09317 0.00024 -0.00112 0.01228 0.01115 -1.08202 D20 3.08370 0.00013 -0.00147 0.01161 0.01013 3.09383 D21 0.99097 0.00011 -0.00124 0.01071 0.00947 1.00044 D22 1.05790 -0.00055 -0.00070 -0.00428 -0.00498 1.05292 D23 -1.04841 -0.00067 -0.00105 -0.00494 -0.00600 -1.05441 D24 -3.14115 -0.00068 -0.00082 -0.00584 -0.00666 3.13538 D25 -3.06093 0.00061 0.00055 0.01245 0.01300 -3.04793 D26 1.11594 0.00049 0.00019 0.01178 0.01198 1.12792 D27 -0.97679 0.00048 0.00042 0.01088 0.01131 -0.96548 D28 -2.96717 0.00008 0.00099 0.00406 0.00505 -2.96212 D29 1.29052 0.00058 0.00150 0.00980 0.01133 1.30185 D30 -0.90361 -0.00039 -0.00006 -0.00113 -0.00122 -0.90483 D31 -0.79884 -0.00028 -0.00145 -0.01822 -0.01966 -0.81850 D32 2.71733 -0.00016 0.00141 -0.01981 -0.01838 2.69895 D33 1.32105 0.00018 -0.00073 -0.01772 -0.01846 1.30259 D34 -1.44597 0.00029 0.00213 -0.01931 -0.01718 -1.46316 D35 -2.94599 -0.00069 -0.00233 -0.02178 -0.02410 -2.97009 D36 0.57017 -0.00057 0.00054 -0.02336 -0.02283 0.54735 D37 1.26953 -0.00015 -0.00104 -0.00489 -0.00593 1.26361 D38 -0.80296 0.00000 -0.00128 -0.00252 -0.00380 -0.80676 D39 -2.92690 -0.00009 -0.00119 -0.00378 -0.00497 -2.93187 D40 -1.49914 -0.00006 0.00167 -0.00627 -0.00460 -1.50373 D41 2.71155 0.00008 0.00143 -0.00390 -0.00247 2.70908 D42 0.58761 -0.00001 0.00152 -0.00516 -0.00364 0.58397 D43 -1.26693 -0.00133 -0.01856 -0.08864 -0.10721 -1.37414 Item Value Threshold Converged? Maximum Force 0.009219 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.289627 0.001800 NO RMS Displacement 0.059745 0.001200 NO Predicted change in Energy=-4.331710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.644550 -1.412351 -1.669212 2 6 0 1.876667 -1.250765 -0.618450 3 1 0 1.847844 -2.209679 -0.104734 4 1 0 2.881968 -0.843681 -0.542656 5 6 0 0.874057 -0.295359 0.009706 6 6 0 -0.537406 -0.893141 -0.121339 7 1 0 -0.514326 -1.874240 0.375394 8 1 0 -0.715212 -1.100469 -1.178844 9 6 0 -1.670061 -0.101722 0.424763 10 1 0 -1.571184 0.322212 1.415218 11 6 0 -3.037501 -0.284443 -0.120230 12 1 0 -3.466209 -1.243775 0.195855 13 1 0 -3.033633 -0.291691 -1.210973 14 1 0 -3.717378 0.494462 0.218454 15 6 0 1.257645 0.005454 1.448237 16 1 0 1.238195 -0.913778 2.031807 17 1 0 0.583945 0.722972 1.904915 18 1 0 2.263273 0.418571 1.482074 19 8 0 1.005520 0.865275 -0.826553 20 8 0 0.323414 1.984431 -0.284476 21 1 0 -0.595971 1.801656 -0.520736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088158 0.000000 3 H 1.767668 1.088233 0.000000 4 H 1.767403 1.087240 1.768372 0.000000 5 C 2.158725 1.520725 2.150808 2.153477 0.000000 6 C 2.725146 2.490535 2.724512 3.445587 1.538423 7 H 3.009070 2.663324 2.433699 3.666017 2.134057 8 H 2.430269 2.656025 2.992209 3.662018 2.141642 9 C 4.133900 3.871417 4.135155 4.712470 2.585016 10 H 4.781565 4.300900 4.517796 5.002313 2.887224 11 C 5.058964 5.032995 5.251035 5.960813 3.913731 12 H 5.443047 5.404579 5.409481 6.403501 4.446579 13 H 4.832314 5.038050 5.360154 5.978768 4.093912 14 H 5.995790 5.919423 6.195847 6.776524 4.663547 15 C 3.446498 2.496491 2.768911 2.706124 1.518880 16 H 3.756493 2.746829 2.572127 3.055285 2.145677 17 H 4.296378 3.454582 3.773138 3.704850 2.170940 18 H 3.696714 2.710784 3.098103 2.464873 2.146505 19 O 2.511177 2.297787 3.268925 2.553856 1.436552 20 O 3.898849 3.604251 4.466179 3.822443 2.363725 21 H 4.082741 3.929473 4.715516 4.369707 2.615306 6 7 8 9 10 6 C 0.000000 7 H 1.099924 0.000000 8 H 1.092208 1.747780 0.000000 9 C 1.485759 2.116597 2.116788 0.000000 10 H 2.215127 2.650016 3.079914 1.081896 0.000000 11 C 2.573128 3.023162 2.679475 1.483339 2.208102 12 H 2.966723 3.023795 3.078689 2.140755 2.744136 13 H 2.789299 3.371636 2.455652 2.138000 3.067982 14 H 3.486133 3.986844 3.675493 2.142313 2.463344 15 C 2.548186 2.797163 3.466524 3.103297 2.846700 16 H 2.790918 2.595673 3.762836 3.420523 3.130569 17 H 2.823996 3.207981 3.810816 2.819843 2.246106 18 H 3.483579 3.767861 4.273095 4.106060 3.836250 19 O 2.443353 3.355525 2.636129 3.107991 3.458302 20 O 3.007997 4.003321 3.375685 2.971362 3.039972 21 H 2.724863 3.784432 2.978197 2.381278 2.624445 11 12 13 14 15 11 C 0.000000 12 H 1.097278 0.000000 13 H 1.090773 1.752926 0.000000 14 H 1.087949 1.756435 1.768843 0.000000 15 C 4.581747 5.044188 5.057149 5.148043 0.000000 16 H 4.827929 5.060734 5.399178 5.461601 1.089000 17 H 4.269773 4.815883 4.881102 4.625769 1.085016 18 H 5.582097 6.102845 5.984495 6.113156 1.087703 19 O 4.262247 5.048739 4.219135 4.851320 2.444898 20 O 4.058387 5.001327 4.160395 4.336005 2.791314 21 H 3.236245 4.245753 3.286446 3.463862 3.246396 16 17 18 19 20 16 H 0.000000 17 H 1.767228 0.000000 18 H 1.768657 1.758294 0.000000 19 O 3.374817 2.767470 2.666692 0.000000 20 O 3.821205 2.540194 3.055433 1.418319 0.000000 21 H 4.153700 2.905089 3.754922 1.880188 0.966692 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.656435 -1.339169 -1.707721 2 6 0 1.876718 -1.227647 -0.647944 3 1 0 1.836905 -2.209117 -0.179561 4 1 0 2.883069 -0.830117 -0.541552 5 6 0 0.871448 -0.296737 0.011938 6 6 0 -0.541326 -0.879938 -0.163254 7 1 0 -0.529148 -1.883073 0.287749 8 1 0 -0.707452 -1.037143 -1.231246 9 6 0 -1.676469 -0.108317 0.405542 10 1 0 -1.587371 0.268800 1.415662 11 6 0 -3.038162 -0.258009 -0.163386 12 1 0 -3.475455 -1.228527 0.102866 13 1 0 -3.021225 -0.214828 -1.253172 14 1 0 -3.718137 0.508179 0.202980 15 6 0 1.239229 -0.064917 1.467271 16 1 0 1.208148 -1.010032 2.007376 17 1 0 0.563705 0.634459 1.948726 18 1 0 2.246441 0.340578 1.532038 19 8 0 1.018781 0.900578 -0.768070 20 8 0 0.335844 1.997254 -0.182813 21 1 0 -0.581542 1.830731 -0.438089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7029901 1.4080277 1.1989098 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.0596527433 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.0463221017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.022799 0.003854 0.009004 Ang= -2.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.794265426 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000010678 -0.000343694 -0.001073366 2 6 0.000740710 -0.000243748 -0.000483623 3 1 0.000103763 -0.000704078 0.000337714 4 1 0.001074218 0.000204441 -0.000217791 5 6 -0.000163941 -0.000250980 -0.000122740 6 6 -0.000908105 0.000875466 0.000414870 7 1 0.000295596 -0.001045439 0.000382014 8 1 0.000052367 -0.000421026 -0.001052642 9 6 0.000526041 0.000710838 -0.000085859 10 1 0.000267470 0.000883906 0.000413698 11 6 0.000072543 0.000416725 0.000136379 12 1 -0.000836155 -0.001130125 0.000115279 13 1 -0.000312696 -0.000095911 -0.001217419 14 1 -0.000862126 0.000671478 0.000277153 15 6 -0.000055628 0.000737097 0.000065512 16 1 -0.000083358 -0.000693014 0.000658370 17 1 -0.000557828 0.000882871 0.000570911 18 1 0.001023226 0.000355370 0.000210817 19 8 0.000805234 -0.000125461 -0.001017842 20 8 -0.000706557 -0.000600420 0.001234428 21 1 -0.000485453 -0.000084296 0.000454136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234428 RMS 0.000616665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005570381 RMS 0.000896635 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 1.66D-06 DEPred=-4.33D-04 R=-3.84D-03 Trust test=-3.84D-03 RLast= 2.37D-01 DXMaxT set to 2.42D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52458. Iteration 1 RMS(Cart)= 0.03135808 RMS(Int)= 0.00052662 Iteration 2 RMS(Cart)= 0.00061585 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05632 0.00109 0.00146 0.00000 0.00146 2.05778 R2 2.05646 0.00078 0.00152 0.00000 0.00152 2.05799 R3 2.05459 0.00105 0.00143 0.00000 0.00143 2.05602 R4 2.87375 0.00255 0.00171 0.00000 0.00171 2.87546 R5 2.90720 0.00128 -0.00131 0.00000 -0.00131 2.90589 R6 2.87027 0.00176 0.00020 0.00000 0.00020 2.87047 R7 2.71469 -0.00108 0.00221 0.00000 0.00221 2.71690 R8 2.07855 0.00111 0.00186 0.00000 0.00186 2.08042 R9 2.06397 0.00109 0.00151 0.00000 0.00151 2.06549 R10 2.80768 0.00152 0.00125 0.00000 0.00125 2.80893 R11 2.04449 0.00075 0.00146 0.00000 0.00146 2.04594 R12 2.80310 0.00206 0.00193 0.00000 0.00193 2.80504 R13 2.07356 0.00135 0.00196 0.00000 0.00196 2.07551 R14 2.06126 0.00122 0.00170 0.00000 0.00170 2.06297 R15 2.05593 0.00111 0.00171 0.00000 0.00171 2.05764 R16 2.05791 0.00094 0.00155 0.00000 0.00155 2.05946 R17 2.05038 0.00117 0.00182 0.00000 0.00182 2.05220 R18 2.05546 0.00109 0.00156 0.00000 0.00156 2.05702 R19 2.68023 0.00068 0.00888 0.00000 0.00888 2.68911 R20 1.82678 0.00037 0.00163 0.00000 0.00163 1.82842 A1 1.89583 -0.00019 0.00003 0.00000 0.00003 1.89586 A2 1.89669 -0.00037 0.00001 0.00000 0.00001 1.89669 A3 1.93000 0.00033 0.00072 0.00000 0.00072 1.93071 A4 1.89812 -0.00020 0.00015 0.00000 0.00015 1.89827 A5 1.91893 0.00003 -0.00087 0.00000 -0.00087 1.91806 A6 1.92366 0.00037 -0.00003 0.00000 -0.00003 1.92362 A7 1.90242 0.00048 0.00427 0.00000 0.00427 1.90669 A8 1.92744 -0.00011 0.00399 0.00000 0.00400 1.93144 A9 1.77910 0.00072 0.00074 0.00000 0.00072 1.77982 A10 1.97071 0.00039 -0.00010 0.00000 -0.00007 1.97064 A11 1.92656 -0.00097 -0.00472 0.00000 -0.00472 1.92185 A12 1.94788 -0.00047 -0.00393 0.00000 -0.00393 1.94396 A13 1.86384 -0.00008 0.00014 0.00000 0.00013 1.86398 A14 1.88136 0.00024 0.00071 0.00000 0.00072 1.88207 A15 2.05008 -0.00085 -0.00482 0.00000 -0.00482 2.04526 A16 1.84560 -0.00017 0.00076 0.00000 0.00076 1.84636 A17 1.90195 0.00091 0.00327 0.00000 0.00327 1.90522 A18 1.91016 -0.00001 0.00042 0.00000 0.00042 1.91058 A19 2.06638 -0.00016 0.00029 0.00000 0.00029 2.06667 A20 2.09684 0.00039 -0.00022 0.00000 -0.00022 2.09663 A21 2.05881 -0.00013 0.00014 0.00000 0.00014 2.05895 A22 1.94125 0.00046 0.00126 0.00000 0.00126 1.94251 A23 1.94437 0.00032 0.00105 0.00000 0.00105 1.94542 A24 1.95360 0.00014 -0.00104 0.00000 -0.00104 1.95256 A25 1.85837 -0.00042 -0.00032 0.00000 -0.00032 1.85805 A26 1.86722 -0.00031 -0.00052 0.00000 -0.00052 1.86670 A27 1.89470 -0.00025 -0.00048 0.00000 -0.00049 1.89422 A28 1.91330 0.00017 0.00062 0.00000 0.00062 1.91392 A29 1.95281 0.00013 -0.00201 0.00000 -0.00201 1.95080 A30 1.91577 0.00017 0.00015 0.00000 0.00015 1.91592 A31 1.89818 -0.00015 0.00028 0.00000 0.00028 1.89846 A32 1.89699 -0.00015 0.00033 0.00000 0.00033 1.89732 A33 1.88578 -0.00019 0.00067 0.00000 0.00067 1.88645 A34 1.95090 -0.00557 -0.01455 0.00000 -0.01455 1.93635 A35 1.78727 0.00049 -0.01044 0.00000 -0.01044 1.77683 D1 1.03735 -0.00048 -0.00357 0.00000 -0.00357 1.03378 D2 -3.07131 0.00027 0.00205 0.00000 0.00204 -3.06926 D3 -0.99943 0.00007 -0.00033 0.00000 -0.00033 -0.99976 D4 -1.05607 -0.00048 -0.00351 0.00000 -0.00350 -1.05957 D5 1.11846 0.00028 0.00211 0.00000 0.00211 1.12057 D6 -3.09285 0.00008 -0.00026 0.00000 -0.00026 -3.09311 D7 3.13488 -0.00049 -0.00312 0.00000 -0.00312 3.13176 D8 -0.97378 0.00026 0.00250 0.00000 0.00249 -0.97128 D9 1.09810 0.00006 0.00012 0.00000 0.00013 1.09822 D10 1.00963 0.00013 0.03670 0.00000 0.03670 1.04633 D11 -0.96672 0.00025 0.03543 0.00000 0.03542 -0.93129 D12 -3.13287 0.00069 0.03781 0.00000 0.03780 -3.09506 D13 -1.13927 -0.00035 0.02847 0.00000 0.02847 -1.11081 D14 -3.11562 -0.00023 0.02719 0.00000 0.02719 -3.08843 D15 1.00142 0.00021 0.02957 0.00000 0.02957 1.03099 D16 2.95006 0.00073 0.03739 0.00000 0.03739 2.98745 D17 0.97371 0.00085 0.03611 0.00000 0.03612 1.00983 D18 -1.19244 0.00129 0.03849 0.00000 0.03850 -1.15394 D19 -1.08202 -0.00017 -0.00585 0.00000 -0.00585 -1.08787 D20 3.09383 -0.00018 -0.00532 0.00000 -0.00531 3.08852 D21 1.00044 -0.00015 -0.00497 0.00000 -0.00496 0.99547 D22 1.05292 0.00065 0.00261 0.00000 0.00261 1.05554 D23 -1.05441 0.00064 0.00315 0.00000 0.00315 -1.05126 D24 3.13538 0.00067 0.00349 0.00000 0.00350 3.13887 D25 -3.04793 -0.00071 -0.00682 0.00000 -0.00682 -3.05475 D26 1.12792 -0.00072 -0.00628 0.00000 -0.00629 1.12163 D27 -0.96548 -0.00069 -0.00593 0.00000 -0.00594 -0.97142 D28 -2.96212 0.00015 -0.00265 0.00000 -0.00265 -2.96477 D29 1.30185 -0.00037 -0.00594 0.00000 -0.00595 1.29590 D30 -0.90483 0.00021 0.00064 0.00000 0.00065 -0.90419 D31 -0.81850 0.00016 0.01031 0.00000 0.01031 -0.80819 D32 2.69895 -0.00010 0.00964 0.00000 0.00964 2.70859 D33 1.30259 0.00019 0.00968 0.00000 0.00969 1.31227 D34 -1.46316 -0.00007 0.00901 0.00000 0.00902 -1.45414 D35 -2.97009 0.00049 0.01264 0.00000 0.01264 -2.95745 D36 0.54735 0.00023 0.01197 0.00000 0.01197 0.55932 D37 1.26361 0.00009 0.00311 0.00000 0.00311 1.26672 D38 -0.80676 0.00010 0.00199 0.00000 0.00199 -0.80477 D39 -2.93187 0.00010 0.00261 0.00000 0.00261 -2.92926 D40 -1.50373 -0.00016 0.00241 0.00000 0.00241 -1.50132 D41 2.70908 -0.00015 0.00130 0.00000 0.00130 2.71038 D42 0.58397 -0.00015 0.00191 0.00000 0.00191 0.58588 D43 -1.37414 0.00088 0.05624 0.00000 0.05624 -1.31790 Item Value Threshold Converged? Maximum Force 0.005570 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.151831 0.001800 NO RMS Displacement 0.031375 0.001200 NO Predicted change in Energy=-1.483428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.640186 -1.405191 -1.680996 2 6 0 1.878934 -1.247189 -0.630376 3 1 0 1.858270 -2.209275 -0.120504 4 1 0 2.883382 -0.835108 -0.559570 5 6 0 0.875518 -0.299746 0.010612 6 6 0 -0.536238 -0.896369 -0.114284 7 1 0 -0.519809 -1.864815 0.409017 8 1 0 -0.708699 -1.130536 -1.167893 9 6 0 -1.666232 -0.081179 0.403433 10 1 0 -1.565625 0.378254 1.378609 11 6 0 -3.035226 -0.278068 -0.135473 12 1 0 -3.470439 -1.223031 0.216565 13 1 0 -3.032102 -0.326315 -1.226076 14 1 0 -3.711239 0.517528 0.173784 15 6 0 1.265112 0.001583 1.447532 16 1 0 1.250137 -0.918106 2.032042 17 1 0 0.590143 0.718169 1.906088 18 1 0 2.270546 0.417664 1.476973 19 8 0 0.994305 0.867432 -0.820428 20 8 0 0.299228 1.970591 -0.250445 21 1 0 -0.621958 1.743650 -0.440390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088929 0.000000 3 H 1.768967 1.089039 0.000000 4 H 1.768651 1.087998 1.769737 0.000000 5 C 2.160616 1.521630 2.151580 2.154817 0.000000 6 C 2.729525 2.494490 2.730829 3.449033 1.537729 7 H 3.040557 2.686218 2.460550 3.685128 2.134269 8 H 2.419911 2.645444 2.974900 3.655185 2.142155 9 C 4.126773 3.872537 4.150351 4.711133 2.581196 10 H 4.776932 4.306167 4.545954 5.002244 2.879284 11 C 5.051586 5.033199 5.260806 5.959872 3.913531 12 H 5.454577 5.416058 5.429680 6.412792 4.447720 13 H 4.816763 5.032012 5.355704 5.974617 4.098731 14 H 5.981205 5.917004 6.208179 6.771740 4.661856 15 C 3.450707 2.500782 2.774611 2.710592 1.518987 16 H 3.765108 2.755385 2.582711 3.064446 2.146832 17 H 4.298653 3.457927 3.779570 3.708245 2.170349 18 H 3.700395 2.714041 3.102050 2.468301 2.147323 19 O 2.514469 2.300068 3.271461 2.556424 1.437721 20 O 3.903915 3.604710 4.463046 3.826926 2.356840 21 H 4.070823 3.903290 4.677550 4.353344 2.573190 6 7 8 9 10 6 C 0.000000 7 H 1.100909 0.000000 8 H 1.093009 1.749711 0.000000 9 C 1.486423 2.120300 2.118274 0.000000 10 H 2.216535 2.658044 3.081467 1.082667 0.000000 11 C 2.574429 3.023500 2.684273 1.484361 2.209735 12 H 2.970809 3.025746 3.090710 2.143340 2.746411 13 H 2.791126 3.369291 2.459341 2.140325 3.071051 14 H 3.487509 3.989501 3.678513 2.143185 2.464682 15 C 2.547635 2.783505 3.466708 3.112840 2.856519 16 H 2.792547 2.581313 3.757891 3.443548 3.167971 17 H 2.820880 3.185125 3.814978 2.826333 2.245242 18 H 3.483793 3.759830 4.274124 4.110907 3.837634 19 O 2.439712 3.356970 2.648175 3.078337 3.410029 20 O 2.989315 3.976940 3.387420 2.915536 2.943982 21 H 2.661464 3.708496 2.966097 2.265513 2.462432 11 12 13 14 15 11 C 0.000000 12 H 1.098315 0.000000 13 H 1.091675 1.754267 0.000000 14 H 1.088856 1.757658 1.770002 0.000000 15 C 4.590971 5.043847 5.071661 5.162625 0.000000 16 H 4.844801 5.066830 5.413235 5.489027 1.089818 17 H 4.278289 4.807398 4.901230 4.641446 1.085979 18 H 5.588850 6.102411 5.998171 6.122910 1.088526 19 O 4.244815 5.037790 4.219187 4.822140 2.442678 20 O 4.023465 4.962631 4.162378 4.286631 2.773635 21 H 3.162939 4.164929 3.272744 3.379977 3.187488 16 17 18 19 20 16 H 0.000000 17 H 1.768856 0.000000 18 H 1.770203 1.760169 0.000000 19 O 3.374934 2.760347 2.666297 0.000000 20 O 3.802440 2.510742 3.046581 1.423015 0.000000 21 H 4.086882 2.833153 3.714984 1.877363 0.967556 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.658376 -1.365658 -1.689796 2 6 0 1.889532 -1.225053 -0.635015 3 1 0 1.869371 -2.195950 -0.142107 4 1 0 2.891821 -0.810341 -0.550339 5 6 0 0.878089 -0.292854 0.015638 6 6 0 -0.530394 -0.892730 -0.129050 7 1 0 -0.513526 -1.870075 0.377421 8 1 0 -0.694938 -1.109177 -1.187702 9 6 0 -1.667063 -0.091112 0.395206 10 1 0 -1.574760 0.351651 1.378877 11 6 0 -3.031658 -0.283937 -0.156181 12 1 0 -3.465380 -1.236585 0.176448 13 1 0 -3.021127 -0.313162 -1.247413 14 1 0 -3.712902 0.503500 0.162345 15 6 0 1.256953 -0.015085 1.460154 16 1 0 1.241818 -0.944870 2.028463 17 1 0 0.576086 0.690757 1.926586 18 1 0 2.260487 0.404351 1.503549 19 8 0 0.997667 0.889081 -0.794159 20 8 0 0.294397 1.979414 -0.209729 21 1 0 -0.624590 1.752214 -0.409746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7246740 1.4115611 1.2043039 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.5876531670 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.5742900938 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.010867 0.001841 0.004108 Ang= -1.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.011937 -0.002010 -0.004897 Ang= 1.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794452431 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000045871 -0.000175723 -0.000528383 2 6 0.000416414 -0.000569558 0.000087804 3 1 0.000179867 -0.000382363 0.000049576 4 1 0.000561258 0.000025511 -0.000158054 5 6 0.001205788 0.000529376 -0.001658588 6 6 -0.000638629 -0.000014630 0.000311955 7 1 0.000027520 -0.000472396 0.000137111 8 1 -0.000093868 -0.000245475 -0.000434866 9 6 -0.000255292 0.000042383 -0.000078903 10 1 0.000056728 0.000305482 0.000201591 11 6 -0.000303723 0.000439695 0.000071636 12 1 -0.000351468 -0.000515457 0.000055413 13 1 -0.000127979 -0.000062638 -0.000522969 14 1 -0.000503674 0.000238216 0.000074248 15 6 0.000107178 0.000185058 0.000632039 16 1 0.000016017 -0.000276523 0.000361879 17 1 0.000065773 0.000312405 0.000460731 18 1 0.000436375 0.000210092 0.000216696 19 8 -0.000766924 0.001217734 0.001774415 20 8 0.001199416 -0.001641366 -0.001454200 21 1 -0.001276648 0.000850178 0.000400871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774415 RMS 0.000611565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340028 RMS 0.000555439 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 -1 1 0 Eigenvalues --- 0.00289 0.00307 0.00355 0.00719 0.00803 Eigenvalues --- 0.00820 0.00994 0.01029 0.03633 0.04513 Eigenvalues --- 0.05376 0.05512 0.05587 0.05654 0.05721 Eigenvalues --- 0.05786 0.07077 0.07183 0.07237 0.10088 Eigenvalues --- 0.13336 0.14901 0.15077 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16098 0.16511 0.22122 Eigenvalues --- 0.22168 0.27596 0.27737 0.29181 0.30007 Eigenvalues --- 0.32567 0.32779 0.32910 0.33306 0.33783 Eigenvalues --- 0.33914 0.34085 0.34135 0.34187 0.34214 Eigenvalues --- 0.34280 0.34510 0.34891 0.35792 0.36818 Eigenvalues --- 0.40561 0.52637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.12750053D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01106 -0.01106 Iteration 1 RMS(Cart)= 0.03143745 RMS(Int)= 0.00034992 Iteration 2 RMS(Cart)= 0.00058882 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00053 0.00002 0.00061 0.00063 2.05840 R2 2.05799 0.00036 0.00002 0.00013 0.00015 2.05813 R3 2.05602 0.00052 0.00002 0.00060 0.00061 2.05663 R4 2.87546 0.00171 0.00002 0.00416 0.00417 2.87964 R5 2.90589 0.00214 -0.00001 0.00659 0.00657 2.91246 R6 2.87047 0.00183 0.00000 0.00492 0.00492 2.87539 R7 2.71690 -0.00014 0.00002 -0.00195 -0.00193 2.71497 R8 2.08042 0.00048 0.00002 0.00037 0.00039 2.08080 R9 2.06549 0.00049 0.00002 0.00052 0.00054 2.06603 R10 2.80893 0.00130 0.00001 0.00260 0.00262 2.81155 R11 2.04594 0.00032 0.00002 0.00004 0.00006 2.04600 R12 2.80504 0.00129 0.00002 0.00238 0.00241 2.80744 R13 2.07551 0.00060 0.00002 0.00063 0.00065 2.07617 R14 2.06297 0.00053 0.00002 0.00053 0.00055 2.06352 R15 2.05764 0.00051 0.00002 0.00044 0.00046 2.05810 R16 2.05946 0.00043 0.00002 0.00032 0.00033 2.05979 R17 2.05220 0.00036 0.00002 0.00008 0.00010 2.05231 R18 2.05702 0.00049 0.00002 0.00048 0.00049 2.05751 R19 2.68911 -0.00100 0.00010 -0.00664 -0.00654 2.68256 R20 1.82842 0.00094 0.00002 0.00041 0.00043 1.82885 A1 1.89586 -0.00020 0.00000 -0.00097 -0.00097 1.89489 A2 1.89669 -0.00026 0.00000 -0.00163 -0.00163 1.89506 A3 1.93071 0.00015 0.00001 0.00041 0.00042 1.93113 A4 1.89827 -0.00024 0.00000 -0.00107 -0.00107 1.89719 A5 1.91806 0.00025 -0.00001 0.00171 0.00170 1.91977 A6 1.92362 0.00027 0.00000 0.00145 0.00145 1.92507 A7 1.90669 0.00001 0.00005 -0.00045 -0.00040 1.90629 A8 1.93144 -0.00032 0.00004 -0.00203 -0.00199 1.92945 A9 1.77982 0.00036 0.00001 0.00278 0.00279 1.78261 A10 1.97064 0.00039 0.00000 0.00161 0.00161 1.97224 A11 1.92185 -0.00037 -0.00005 -0.00185 -0.00191 1.91994 A12 1.94396 -0.00008 -0.00004 -0.00002 -0.00006 1.94390 A13 1.86398 -0.00028 0.00000 0.00039 0.00038 1.86435 A14 1.88207 -0.00023 0.00001 -0.00214 -0.00213 1.87995 A15 2.04526 0.00090 -0.00005 0.00517 0.00511 2.05037 A16 1.84636 0.00003 0.00001 -0.00187 -0.00186 1.84450 A17 1.90522 -0.00007 0.00004 0.00126 0.00129 1.90651 A18 1.91058 -0.00043 0.00000 -0.00341 -0.00340 1.90719 A19 2.06667 -0.00018 0.00000 0.00030 0.00029 2.06696 A20 2.09663 0.00043 0.00000 0.00234 0.00233 2.09895 A21 2.05895 -0.00020 0.00000 0.00041 0.00039 2.05935 A22 1.94251 0.00014 0.00001 0.00013 0.00015 1.94265 A23 1.94542 0.00009 0.00001 -0.00003 -0.00002 1.94540 A24 1.95256 0.00028 -0.00001 0.00207 0.00205 1.95462 A25 1.85805 -0.00018 0.00000 -0.00120 -0.00121 1.85685 A26 1.86670 -0.00020 -0.00001 -0.00072 -0.00072 1.86597 A27 1.89422 -0.00016 -0.00001 -0.00045 -0.00045 1.89376 A28 1.91392 0.00009 0.00001 0.00023 0.00024 1.91416 A29 1.95080 0.00052 -0.00002 0.00362 0.00360 1.95440 A30 1.91592 0.00015 0.00000 0.00052 0.00052 1.91644 A31 1.89846 -0.00027 0.00000 -0.00108 -0.00108 1.89739 A32 1.89732 -0.00017 0.00000 -0.00130 -0.00129 1.89603 A33 1.88645 -0.00036 0.00001 -0.00217 -0.00216 1.88429 A34 1.93635 0.00149 -0.00016 0.00928 0.00912 1.94547 A35 1.77683 0.00234 -0.00012 0.01651 0.01639 1.79323 D1 1.03378 -0.00017 -0.00004 -0.00594 -0.00598 1.02780 D2 -3.06926 0.00011 0.00002 -0.00561 -0.00559 -3.07485 D3 -0.99976 0.00006 0.00000 -0.00503 -0.00503 -1.00479 D4 -1.05957 -0.00018 -0.00004 -0.00610 -0.00614 -1.06571 D5 1.12057 0.00010 0.00002 -0.00577 -0.00575 1.11482 D6 -3.09311 0.00005 0.00000 -0.00519 -0.00519 -3.09830 D7 3.13176 -0.00022 -0.00003 -0.00677 -0.00681 3.12495 D8 -0.97128 0.00006 0.00003 -0.00644 -0.00642 -0.97770 D9 1.09822 0.00002 0.00000 -0.00586 -0.00586 1.09237 D10 1.04633 -0.00016 0.00041 0.04200 0.04241 1.08873 D11 -0.93129 0.00004 0.00039 0.04497 0.04536 -0.88594 D12 -3.09506 0.00015 0.00042 0.04754 0.04796 -3.04711 D13 -1.11081 -0.00002 0.00031 0.04384 0.04415 -1.06665 D14 -3.08843 0.00018 0.00030 0.04680 0.04710 -3.04132 D15 1.03099 0.00029 0.00033 0.04937 0.04970 1.08069 D16 2.98745 0.00008 0.00041 0.04410 0.04451 3.03196 D17 1.00983 0.00029 0.00040 0.04706 0.04746 1.05729 D18 -1.15394 0.00039 0.00043 0.04963 0.05006 -1.10388 D19 -1.08787 0.00006 -0.00006 -0.00483 -0.00489 -1.09276 D20 3.08852 0.00000 -0.00006 -0.00599 -0.00605 3.08247 D21 0.99547 0.00001 -0.00005 -0.00596 -0.00601 0.98946 D22 1.05554 0.00011 0.00003 -0.00577 -0.00575 1.04979 D23 -1.05126 0.00005 0.00003 -0.00694 -0.00691 -1.05817 D24 3.13887 0.00006 0.00004 -0.00690 -0.00687 3.13201 D25 -3.05475 -0.00014 -0.00008 -0.00702 -0.00709 -3.06185 D26 1.12163 -0.00021 -0.00007 -0.00819 -0.00826 1.11338 D27 -0.97142 -0.00020 -0.00007 -0.00815 -0.00821 -0.97963 D28 -2.96477 0.00013 -0.00003 0.00498 0.00495 -2.95982 D29 1.29590 0.00009 -0.00007 0.00485 0.00478 1.30068 D30 -0.90419 -0.00008 0.00001 0.00415 0.00416 -0.90003 D31 -0.80819 -0.00001 0.00011 0.00044 0.00055 -0.80764 D32 2.70859 -0.00010 0.00011 -0.00866 -0.00855 2.70003 D33 1.31227 0.00021 0.00011 0.00571 0.00582 1.31810 D34 -1.45414 0.00012 0.00010 -0.00338 -0.00328 -1.45742 D35 -2.95745 -0.00002 0.00014 0.00230 0.00244 -2.95501 D36 0.55932 -0.00012 0.00013 -0.00679 -0.00666 0.55266 D37 1.26672 -0.00002 0.00003 -0.00068 -0.00064 1.26607 D38 -0.80477 0.00006 0.00002 0.00077 0.00079 -0.80397 D39 -2.92926 0.00001 0.00003 -0.00010 -0.00007 -2.92934 D40 -1.50132 -0.00012 0.00003 -0.00971 -0.00968 -1.51100 D41 2.71038 -0.00004 0.00001 -0.00826 -0.00825 2.70213 D42 0.58588 -0.00009 0.00002 -0.00913 -0.00911 0.57677 D43 -1.31790 0.00002 0.00062 -0.00250 -0.00188 -1.31978 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.106539 0.001800 NO RMS Displacement 0.031489 0.001200 NO Predicted change in Energy=-9.276477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.617647 -1.400062 -1.690723 2 6 0 1.873766 -1.242853 -0.643738 3 1 0 1.868012 -2.206758 -0.136759 4 1 0 2.878083 -0.826893 -0.591124 5 6 0 0.875839 -0.300211 0.017818 6 6 0 -0.539186 -0.901058 -0.091749 7 1 0 -0.525348 -1.852087 0.463054 8 1 0 -0.705597 -1.171609 -1.137885 9 6 0 -1.676678 -0.070465 0.387622 10 1 0 -1.584708 0.425975 1.345393 11 6 0 -3.041474 -0.282672 -0.159559 12 1 0 -3.481385 -1.216711 0.216078 13 1 0 -3.027110 -0.364886 -1.248332 14 1 0 -3.721521 0.521670 0.117406 15 6 0 1.288058 -0.007627 1.452988 16 1 0 1.279042 -0.930581 2.032785 17 1 0 0.624737 0.708958 1.928363 18 1 0 2.295678 0.404499 1.470656 19 8 0 0.976821 0.872813 -0.805547 20 8 0 0.296547 1.975199 -0.224945 21 1 0 -0.633028 1.765301 -0.393583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089261 0.000000 3 H 1.768684 1.089116 0.000000 4 H 1.768146 1.088322 1.769383 0.000000 5 C 2.163114 1.523839 2.154814 2.158051 0.000000 6 C 2.730870 2.498770 2.738883 3.454360 1.541207 7 H 3.071727 2.711439 2.492738 3.707514 2.137727 8 H 2.399017 2.627236 2.949110 3.641502 2.143811 9 C 4.115814 3.878640 4.171757 4.719743 2.589379 10 H 4.775718 4.324658 4.587955 5.023572 2.888614 11 C 5.029954 5.031497 5.273110 5.960167 3.921367 12 H 5.446985 5.423801 5.451674 6.422334 4.456982 13 H 4.779233 5.015470 5.346991 5.959587 4.103697 14 H 5.955594 5.916089 6.225095 6.773139 4.671309 15 C 3.454044 2.503017 2.774855 2.716205 1.521592 16 H 3.768232 2.759526 2.585040 3.074505 2.149425 17 H 4.304836 3.461985 3.783102 3.712711 2.175237 18 H 3.702766 2.713381 3.096021 2.471125 2.150185 19 O 2.521934 2.303635 3.274944 2.559253 1.436702 20 O 3.909757 3.608166 4.468339 3.827550 2.360510 21 H 4.094829 3.923720 4.700895 4.368797 2.590805 6 7 8 9 10 6 C 0.000000 7 H 1.101115 0.000000 8 H 1.093294 1.748871 0.000000 9 C 1.487807 2.122599 2.117237 0.000000 10 H 2.217996 2.662767 3.080873 1.082698 0.000000 11 C 2.578458 3.030116 2.683962 1.485634 2.211160 12 H 2.975052 3.033621 3.088730 2.144826 2.751573 13 H 2.795520 3.376303 2.460167 2.141658 3.071383 14 H 3.492157 3.996213 3.679504 2.145932 2.466390 15 C 2.554065 2.769556 3.470178 3.150969 2.907295 16 H 2.796510 2.563016 3.748338 3.490364 3.242501 17 H 2.833323 3.166824 3.835127 2.877133 2.302516 18 H 3.490278 3.750417 4.277412 4.144655 3.882466 19 O 2.440164 3.360199 2.668452 3.058510 3.374557 20 O 2.998174 3.974541 3.426391 2.907507 2.899169 21 H 2.685029 3.718994 3.030625 2.251560 2.392390 11 12 13 14 15 11 C 0.000000 12 H 1.098660 0.000000 13 H 1.091967 1.753987 0.000000 14 H 1.089100 1.757660 1.770149 0.000000 15 C 4.628261 5.073403 5.103473 5.211508 0.000000 16 H 4.888049 5.103329 5.443224 5.548274 1.089996 17 H 4.334034 4.847717 4.957874 4.712176 1.086034 18 H 5.622722 6.129988 6.026352 6.168606 1.088788 19 O 4.230738 5.028462 4.214192 4.800996 2.443977 20 O 4.030465 4.965437 4.191660 4.286587 2.780315 21 H 3.170106 4.168599 3.316613 3.368459 3.200572 16 17 18 19 20 16 H 0.000000 17 H 1.768363 0.000000 18 H 1.769739 1.759044 0.000000 19 O 3.376343 2.761355 2.672041 0.000000 20 O 3.808701 2.519487 3.055927 1.419552 0.000000 21 H 4.100128 2.844164 3.728872 1.886229 0.967784 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.624034 -1.387527 -1.694807 2 6 0 1.881844 -1.230378 -0.648229 3 1 0 1.881778 -2.194908 -0.142407 4 1 0 2.884324 -0.809785 -0.597437 5 6 0 0.881057 -0.293214 0.016779 6 6 0 -0.531392 -0.900547 -0.090239 7 1 0 -0.511817 -1.852166 0.463377 8 1 0 -0.698964 -1.170616 -1.136314 9 6 0 -1.671642 -0.075864 0.392772 10 1 0 -1.579772 0.419849 1.350929 11 6 0 -3.036697 -0.293801 -0.151503 12 1 0 -3.471360 -1.230340 0.224019 13 1 0 -3.024476 -0.374639 -1.240406 14 1 0 -3.719855 0.507015 0.128011 15 6 0 1.295233 -0.000428 1.451344 16 1 0 1.291882 -0.924110 2.030041 17 1 0 0.629672 0.712472 1.929123 18 1 0 2.300952 0.416389 1.467178 19 8 0 0.974637 0.881258 -0.805395 20 8 0 0.290563 1.979750 -0.221884 21 1 0 -0.638409 1.765704 -0.388622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7190216 1.4074635 1.1998626 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.1297582115 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.1164162345 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005660 -0.003866 -0.000577 Ang= 0.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.794482965 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000001882 -0.000033120 -0.000302181 2 6 -0.000165517 0.000160479 -0.000011719 3 1 -0.000096398 -0.000259032 0.000190447 4 1 0.000272035 0.000136819 0.000058383 5 6 -0.000217741 0.000527051 -0.000146231 6 6 -0.000050660 -0.000149734 -0.000069887 7 1 0.000068690 -0.000292872 0.000167257 8 1 -0.000152483 -0.000044194 -0.000281220 9 6 0.000310781 0.000189122 0.000112892 10 1 0.000043120 0.000092045 0.000554947 11 6 0.000174480 0.000028113 0.000031158 12 1 -0.000178482 -0.000318245 0.000066007 13 1 -0.000005153 0.000014880 -0.000333859 14 1 -0.000174668 0.000218352 0.000116767 15 6 -0.000150146 -0.000147190 -0.000068239 16 1 -0.000001673 -0.000207014 0.000184798 17 1 -0.000514981 0.000288106 0.000153218 18 1 0.000313525 0.000176180 0.000008031 19 8 -0.000205967 0.000154979 -0.000560236 20 8 0.001386349 0.000410410 0.000825656 21 1 -0.000656992 -0.000945135 -0.000695991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386349 RMS 0.000342239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713450 RMS 0.000318622 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.05D-05 DEPred=-9.28D-05 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.46D-01 DXMaxT set to 2.42D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00303 0.00344 0.00433 0.00741 0.00812 Eigenvalues --- 0.00897 0.01001 0.01105 0.03695 0.04529 Eigenvalues --- 0.05378 0.05490 0.05577 0.05639 0.05682 Eigenvalues --- 0.05735 0.07062 0.07190 0.07235 0.10133 Eigenvalues --- 0.13382 0.15060 0.15818 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16059 0.16121 0.18155 0.22102 Eigenvalues --- 0.22682 0.26310 0.27565 0.29149 0.29557 Eigenvalues --- 0.32490 0.32779 0.32877 0.33050 0.33772 Eigenvalues --- 0.33867 0.34083 0.34127 0.34186 0.34210 Eigenvalues --- 0.34268 0.34393 0.34624 0.35038 0.37203 Eigenvalues --- 0.40890 0.52709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.23480921D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59164 0.37460 0.03376 Iteration 1 RMS(Cart)= 0.02048811 RMS(Int)= 0.00017207 Iteration 2 RMS(Cart)= 0.00022618 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00030 -0.00030 0.00113 0.00083 2.05923 R2 2.05813 0.00032 -0.00011 0.00088 0.00077 2.05890 R3 2.05663 0.00031 -0.00030 0.00113 0.00084 2.05747 R4 2.87964 0.00003 -0.00176 0.00284 0.00107 2.88071 R5 2.91246 0.00004 -0.00264 0.00343 0.00079 2.91325 R6 2.87539 0.00019 -0.00202 0.00315 0.00113 2.87653 R7 2.71497 -0.00003 0.00071 -0.00097 -0.00025 2.71472 R8 2.08080 0.00034 -0.00022 0.00117 0.00094 2.08175 R9 2.06603 0.00030 -0.00027 0.00112 0.00085 2.06688 R10 2.81155 0.00017 -0.00111 0.00198 0.00087 2.81242 R11 2.04600 0.00054 -0.00007 0.00116 0.00109 2.04709 R12 2.80744 0.00022 -0.00105 0.00215 0.00110 2.80854 R13 2.07617 0.00036 -0.00033 0.00139 0.00106 2.07722 R14 2.06352 0.00033 -0.00028 0.00122 0.00093 2.06445 R15 2.05810 0.00030 -0.00025 0.00109 0.00085 2.05895 R16 2.05979 0.00027 -0.00019 0.00094 0.00075 2.06055 R17 2.05231 0.00057 -0.00010 0.00137 0.00126 2.05357 R18 2.05751 0.00036 -0.00025 0.00118 0.00092 2.05843 R19 2.68256 -0.00071 0.00237 -0.00320 -0.00083 2.68173 R20 1.82885 0.00096 -0.00023 0.00144 0.00120 1.83005 A1 1.89489 0.00003 0.00039 -0.00039 0.00000 1.89489 A2 1.89506 -0.00002 0.00067 -0.00093 -0.00026 1.89480 A3 1.93113 0.00011 -0.00019 0.00087 0.00067 1.93180 A4 1.89719 0.00008 0.00043 -0.00044 -0.00001 1.89719 A5 1.91977 -0.00015 -0.00067 0.00020 -0.00047 1.91930 A6 1.92507 -0.00005 -0.00059 0.00065 0.00006 1.92513 A7 1.90629 0.00022 0.00002 0.00179 0.00181 1.90810 A8 1.92945 0.00034 0.00068 0.00093 0.00160 1.93106 A9 1.78261 -0.00032 -0.00116 0.00145 0.00029 1.78290 A10 1.97224 -0.00064 -0.00065 -0.00166 -0.00232 1.96992 A11 1.91994 0.00034 0.00094 -0.00106 -0.00013 1.91982 A12 1.94390 0.00010 0.00016 -0.00107 -0.00091 1.94298 A13 1.86435 0.00022 -0.00016 -0.00010 -0.00026 1.86409 A14 1.87995 0.00025 0.00085 0.00035 0.00119 1.88114 A15 2.05037 -0.00075 -0.00192 -0.00034 -0.00226 2.04811 A16 1.84450 -0.00008 0.00073 -0.00045 0.00029 1.84479 A17 1.90651 0.00006 -0.00064 0.00042 -0.00021 1.90630 A18 1.90719 0.00036 0.00137 0.00009 0.00146 1.90864 A19 2.06696 -0.00009 -0.00013 -0.00030 -0.00042 2.06654 A20 2.09895 0.00002 -0.00094 0.00120 0.00026 2.09921 A21 2.05935 0.00006 -0.00017 0.00029 0.00013 2.05948 A22 1.94265 0.00010 -0.00010 0.00076 0.00066 1.94331 A23 1.94540 0.00000 -0.00003 0.00021 0.00018 1.94559 A24 1.95462 -0.00006 -0.00080 0.00071 -0.00010 1.95452 A25 1.85685 -0.00003 0.00050 -0.00083 -0.00033 1.85652 A26 1.86597 -0.00001 0.00031 -0.00055 -0.00024 1.86573 A27 1.89376 0.00001 0.00020 -0.00042 -0.00022 1.89354 A28 1.91416 0.00010 -0.00012 0.00057 0.00045 1.91461 A29 1.95440 -0.00027 -0.00140 0.00050 -0.00090 1.95350 A30 1.91644 0.00006 -0.00022 0.00072 0.00051 1.91695 A31 1.89739 0.00002 0.00043 -0.00079 -0.00035 1.89703 A32 1.89603 -0.00001 0.00052 -0.00038 0.00014 1.89617 A33 1.88429 0.00011 0.00086 -0.00069 0.00017 1.88447 A34 1.94547 -0.00096 -0.00323 -0.00073 -0.00396 1.94151 A35 1.79323 -0.00171 -0.00634 0.00121 -0.00513 1.78809 D1 1.02780 0.00027 0.00256 0.00090 0.00346 1.03126 D2 -3.07485 -0.00015 0.00221 0.00068 0.00289 -3.07196 D3 -1.00479 -0.00005 0.00207 0.00064 0.00271 -1.00208 D4 -1.06571 0.00026 0.00262 0.00071 0.00333 -1.06237 D5 1.11482 -0.00016 0.00228 0.00049 0.00276 1.11759 D6 -3.09830 -0.00007 0.00213 0.00046 0.00258 -3.09571 D7 3.12495 0.00029 0.00288 0.00072 0.00361 3.12856 D8 -0.97770 -0.00013 0.00254 0.00050 0.00304 -0.97466 D9 1.09237 -0.00003 0.00239 0.00047 0.00286 1.09522 D10 1.08873 0.00002 -0.01856 -0.00888 -0.02743 1.06130 D11 -0.88594 -0.00011 -0.01972 -0.00848 -0.02820 -0.91413 D12 -3.04711 -0.00025 -0.02086 -0.00864 -0.02950 -3.07660 D13 -1.06665 -0.00014 -0.01899 -0.01023 -0.02922 -1.09588 D14 -3.04132 -0.00027 -0.02015 -0.00983 -0.02999 -3.07131 D15 1.08069 -0.00041 -0.02129 -0.00999 -0.03129 1.04940 D16 3.03196 -0.00006 -0.01944 -0.00676 -0.02620 3.00576 D17 1.05729 -0.00019 -0.02060 -0.00636 -0.02696 1.03033 D18 -1.10388 -0.00033 -0.02174 -0.00652 -0.02827 -1.13214 D19 -1.09276 -0.00009 0.00219 0.00028 0.00247 -1.09029 D20 3.08247 -0.00001 0.00265 0.00055 0.00320 3.08567 D21 0.98946 -0.00001 0.00262 0.00061 0.00323 0.99269 D22 1.04979 -0.00001 0.00226 0.00210 0.00436 1.05415 D23 -1.05817 0.00008 0.00271 0.00238 0.00509 -1.05308 D24 3.13201 0.00007 0.00269 0.00243 0.00512 3.13712 D25 -3.06185 0.00004 0.00313 -0.00142 0.00171 -3.06014 D26 1.11338 0.00012 0.00358 -0.00114 0.00244 1.11582 D27 -0.97963 0.00012 0.00355 -0.00109 0.00247 -0.97716 D28 -2.95982 -0.00011 -0.00193 -0.00322 -0.00515 -2.96497 D29 1.30068 -0.00034 -0.00175 -0.00556 -0.00731 1.29336 D30 -0.90003 0.00016 -0.00172 -0.00181 -0.00353 -0.90356 D31 -0.80764 -0.00001 -0.00057 -0.00270 -0.00327 -0.81091 D32 2.70003 0.00002 0.00317 -0.00638 -0.00321 2.69682 D33 1.31810 -0.00022 -0.00271 -0.00274 -0.00545 1.31265 D34 -1.45742 -0.00019 0.00103 -0.00642 -0.00538 -1.46280 D35 -2.95501 -0.00009 -0.00143 -0.00299 -0.00442 -2.95942 D36 0.55266 -0.00006 0.00231 -0.00667 -0.00435 0.54831 D37 1.26607 -0.00006 0.00016 -0.00307 -0.00291 1.26316 D38 -0.80397 -0.00009 -0.00039 -0.00267 -0.00306 -0.80703 D39 -2.92934 -0.00005 -0.00006 -0.00277 -0.00283 -2.93217 D40 -1.51100 0.00000 0.00387 -0.00661 -0.00274 -1.51374 D41 2.70213 -0.00002 0.00332 -0.00621 -0.00288 2.69925 D42 0.57677 0.00001 0.00366 -0.00632 -0.00266 0.57411 D43 -1.31978 -0.00020 -0.00113 -0.00210 -0.00323 -1.32301 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.072535 0.001800 NO RMS Displacement 0.020504 0.001200 NO Predicted change in Energy=-4.180570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.635526 -1.406681 -1.686344 2 6 0 1.881139 -1.246645 -0.636816 3 1 0 1.869160 -2.209436 -0.126960 4 1 0 2.885788 -0.831548 -0.575330 5 6 0 0.877452 -0.300986 0.012923 6 6 0 -0.537883 -0.900938 -0.103218 7 1 0 -0.520781 -1.863370 0.432493 8 1 0 -0.709771 -1.150253 -1.154205 9 6 0 -1.672081 -0.079670 0.400825 10 1 0 -1.574902 0.393146 1.370609 11 6 0 -3.040101 -0.275497 -0.145992 12 1 0 -3.480352 -1.219193 0.206001 13 1 0 -3.030893 -0.328132 -1.237145 14 1 0 -3.718066 0.522254 0.155790 15 6 0 1.276415 -0.000502 1.450840 16 1 0 1.265257 -0.920917 2.035366 17 1 0 0.605459 0.716151 1.916832 18 1 0 2.282726 0.415712 1.475886 19 8 0 0.984645 0.868628 -0.814264 20 8 0 0.292514 1.967771 -0.242669 21 1 0 -0.633055 1.750047 -0.426402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089699 0.000000 3 H 1.769373 1.089525 0.000000 4 H 1.768696 1.088764 1.770069 0.000000 5 C 2.164427 1.524408 2.155280 2.158924 0.000000 6 C 2.736013 2.501181 2.739815 3.456766 1.541624 7 H 3.057399 2.700554 2.478823 3.699335 2.138256 8 H 2.418542 2.643822 2.971193 3.655779 2.145395 9 C 4.130072 3.881224 4.165915 4.721480 2.588352 10 H 4.784473 4.320057 4.569213 5.018398 2.887762 11 C 5.051113 5.040102 5.276488 5.967385 3.920857 12 H 5.457868 5.427400 5.450571 6.425612 4.457672 13 H 4.810458 5.033101 5.364917 5.974826 4.103482 14 H 5.981236 5.925227 6.225686 6.780723 4.670858 15 C 3.456620 2.505369 2.778523 2.717736 1.522192 16 H 3.771496 2.761515 2.588558 3.074059 2.150577 17 H 4.307009 3.464253 3.785906 3.715662 2.175642 18 H 3.706707 2.718127 3.103474 2.475243 2.151444 19 O 2.522142 2.304250 3.275551 2.561647 1.436567 20 O 3.908299 3.607153 4.466348 3.830395 2.356849 21 H 4.086421 3.917347 4.693426 4.366815 2.584835 6 7 8 9 10 6 C 0.000000 7 H 1.101614 0.000000 8 H 1.093744 1.749818 0.000000 9 C 1.488270 2.123224 2.119034 0.000000 10 H 2.218610 2.661409 3.083053 1.083273 0.000000 11 C 2.579554 3.033638 2.685540 1.486215 2.212232 12 H 2.975740 3.037322 3.087236 2.146232 2.754394 13 H 2.798034 3.383092 2.463812 2.142673 3.072545 14 H 3.493727 3.998800 3.682825 2.146720 2.466902 15 C 2.552951 2.781586 3.471761 3.130883 2.879480 16 H 2.797365 2.578245 3.758549 3.465165 3.199245 17 H 2.828924 3.182076 3.826822 2.849351 2.270830 18 H 3.490411 3.760656 4.280731 4.128154 3.859130 19 O 2.440295 3.359245 2.657534 3.071466 3.398682 20 O 2.989732 3.974284 3.399639 2.909594 2.927346 21 H 2.672307 3.715789 2.991207 2.260916 2.440799 11 12 13 14 15 11 C 0.000000 12 H 1.099220 0.000000 13 H 1.092460 1.754615 0.000000 14 H 1.089548 1.758313 1.770771 0.000000 15 C 4.610618 5.065734 5.087780 5.186064 0.000000 16 H 4.869393 5.094737 5.433012 5.518066 1.090394 17 H 4.304500 4.833876 4.925562 4.672444 1.086702 18 H 5.607204 6.123609 6.012352 6.145202 1.089276 19 O 4.237238 5.033501 4.211366 4.814194 2.443607 20 O 4.018447 4.959089 4.159950 4.281710 2.776713 21 H 3.158373 4.162141 3.275020 3.371011 3.199145 16 17 18 19 20 16 H 0.000000 17 H 1.769004 0.000000 18 H 1.770548 1.760091 0.000000 19 O 3.376626 2.761507 2.671130 0.000000 20 O 3.805285 2.515539 3.053401 1.419113 0.000000 21 H 4.098528 2.844926 3.728394 1.882628 0.968421 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.653085 -1.372423 -1.693925 2 6 0 1.894510 -1.222470 -0.641940 3 1 0 1.887645 -2.190967 -0.142910 4 1 0 2.896101 -0.801232 -0.572792 5 6 0 0.882450 -0.291023 0.015297 6 6 0 -0.528385 -0.899295 -0.111805 7 1 0 -0.506248 -1.867524 0.413169 8 1 0 -0.695470 -1.137999 -1.166024 9 6 0 -1.669671 -0.091490 0.397963 10 1 0 -1.578590 0.371095 1.373257 11 6 0 -3.034702 -0.290527 -0.155129 12 1 0 -3.469495 -1.241091 0.184971 13 1 0 -3.021928 -0.330881 -1.246769 14 1 0 -3.719012 0.499144 0.153503 15 6 0 1.275115 -0.003933 1.457677 16 1 0 1.268560 -0.930888 2.031847 17 1 0 0.597889 0.702857 1.929623 18 1 0 2.278466 0.418841 1.490404 19 8 0 0.984038 0.888481 -0.798444 20 8 0 0.282700 1.976402 -0.216693 21 1 0 -0.640809 1.754429 -0.405635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7231259 1.4072099 1.2015223 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.1783810008 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.1650319456 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003279 0.002151 -0.001071 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794520750 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 -0.000041161 0.000021153 -0.000015127 2 6 -0.000245862 0.000116535 0.000132414 3 1 -0.000024718 -0.000008032 0.000046544 4 1 -0.000008576 0.000058291 0.000026609 5 6 0.000033910 0.000167380 -0.000039661 6 6 -0.000091699 -0.000225489 0.000067963 7 1 0.000056973 0.000015695 0.000037399 8 1 0.000033549 -0.000016083 -0.000029497 9 6 0.000025139 0.000032294 -0.000033876 10 1 -0.000014095 -0.000003834 -0.000041663 11 6 0.000088905 -0.000023294 0.000061871 12 1 -0.000005463 -0.000035736 -0.000041239 13 1 -0.000009681 0.000009294 -0.000053028 14 1 0.000028631 0.000013624 0.000040062 15 6 0.000006124 -0.000145678 0.000014653 16 1 0.000004784 -0.000037104 0.000026069 17 1 -0.000012083 -0.000004174 -0.000065050 18 1 0.000033252 -0.000001197 -0.000035906 19 8 0.000127608 -0.000137533 -0.000196402 20 8 0.000183301 0.000318177 0.000096927 21 1 -0.000168837 -0.000114290 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318177 RMS 0.000090701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408980 RMS 0.000072158 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.78D-05 DEPred=-4.18D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 4.0689D-01 2.6685D-01 Trust test= 9.04D-01 RLast= 8.90D-02 DXMaxT set to 2.67D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00302 0.00343 0.00422 0.00710 0.00799 Eigenvalues --- 0.00898 0.01034 0.01215 0.03741 0.04534 Eigenvalues --- 0.05386 0.05496 0.05574 0.05640 0.05722 Eigenvalues --- 0.06001 0.07061 0.07167 0.07230 0.10114 Eigenvalues --- 0.13363 0.15070 0.15870 0.15930 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16040 0.16079 0.16233 0.17915 0.22159 Eigenvalues --- 0.22585 0.26387 0.27362 0.28962 0.30524 Eigenvalues --- 0.32570 0.32764 0.32903 0.33436 0.33787 Eigenvalues --- 0.33860 0.34053 0.34139 0.34184 0.34214 Eigenvalues --- 0.34262 0.34375 0.34708 0.35247 0.37032 Eigenvalues --- 0.40846 0.52107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.47622447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79721 0.11254 0.08929 0.00096 Iteration 1 RMS(Cart)= 0.00425413 RMS(Int)= 0.00002948 Iteration 2 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00002 -0.00023 0.00044 0.00021 2.05944 R2 2.05890 0.00003 -0.00017 0.00039 0.00021 2.05912 R3 2.05747 0.00002 -0.00023 0.00043 0.00020 2.05767 R4 2.88071 -0.00041 -0.00060 -0.00028 -0.00087 2.87984 R5 2.91325 -0.00001 -0.00075 0.00104 0.00029 2.91354 R6 2.87653 -0.00008 -0.00067 0.00076 0.00009 2.87661 R7 2.71472 0.00012 0.00022 0.00006 0.00028 2.71500 R8 2.08175 0.00000 -0.00023 0.00042 0.00019 2.08194 R9 2.06688 0.00003 -0.00022 0.00045 0.00023 2.06710 R10 2.81242 -0.00011 -0.00041 0.00036 -0.00005 2.81237 R11 2.04709 -0.00004 -0.00023 0.00032 0.00010 2.04719 R12 2.80854 -0.00009 -0.00044 0.00046 0.00002 2.80856 R13 2.07722 0.00002 -0.00028 0.00052 0.00025 2.07747 R14 2.06445 0.00005 -0.00024 0.00054 0.00030 2.06475 R15 2.05895 0.00000 -0.00021 0.00039 0.00017 2.05912 R16 2.06055 0.00005 -0.00018 0.00044 0.00026 2.06080 R17 2.05357 -0.00002 -0.00027 0.00042 0.00015 2.05372 R18 2.05843 0.00003 -0.00023 0.00047 0.00024 2.05867 R19 2.68173 0.00019 0.00075 -0.00047 0.00028 2.68202 R20 1.83005 0.00019 -0.00028 0.00085 0.00056 1.83062 A1 1.89489 0.00005 0.00009 0.00018 0.00026 1.89516 A2 1.89480 0.00006 0.00020 -0.00002 0.00018 1.89498 A3 1.93180 -0.00004 -0.00017 0.00010 -0.00008 1.93172 A4 1.89719 0.00005 0.00010 0.00012 0.00022 1.89741 A5 1.91930 -0.00004 -0.00006 -0.00014 -0.00020 1.91910 A6 1.92513 -0.00007 -0.00014 -0.00022 -0.00037 1.92476 A7 1.90810 -0.00013 -0.00033 -0.00086 -0.00119 1.90691 A8 1.93106 0.00000 -0.00015 -0.00044 -0.00059 1.93046 A9 1.78290 -0.00002 -0.00031 0.00001 -0.00031 1.78259 A10 1.96992 0.00003 0.00033 -0.00042 -0.00010 1.96983 A11 1.91982 0.00010 0.00020 0.00118 0.00138 1.92119 A12 1.94298 0.00001 0.00019 0.00056 0.00076 1.94374 A13 1.86409 -0.00005 0.00002 -0.00036 -0.00034 1.86376 A14 1.88114 -0.00004 -0.00005 -0.00014 -0.00019 1.88095 A15 2.04811 0.00003 0.00000 -0.00009 -0.00009 2.04802 A16 1.84479 0.00002 0.00011 0.00004 0.00015 1.84494 A17 1.90630 0.00003 -0.00008 0.00031 0.00024 1.90653 A18 1.90864 0.00001 0.00001 0.00023 0.00024 1.90889 A19 2.06654 0.00003 0.00006 -0.00010 -0.00004 2.06650 A20 2.09921 -0.00005 -0.00026 0.00011 -0.00015 2.09906 A21 2.05948 0.00002 -0.00006 0.00008 0.00002 2.05950 A22 1.94331 0.00004 -0.00015 0.00050 0.00035 1.94366 A23 1.94559 0.00002 -0.00004 0.00012 0.00009 1.94567 A24 1.95452 -0.00007 -0.00016 -0.00019 -0.00036 1.95416 A25 1.85652 -0.00003 0.00018 -0.00036 -0.00018 1.85633 A26 1.86573 0.00002 0.00011 -0.00001 0.00010 1.86583 A27 1.89354 0.00002 0.00009 -0.00008 0.00001 1.89355 A28 1.91461 0.00003 -0.00011 0.00038 0.00027 1.91487 A29 1.95350 -0.00008 -0.00014 -0.00033 -0.00047 1.95303 A30 1.91695 -0.00004 -0.00015 0.00000 -0.00015 1.91680 A31 1.89703 0.00003 0.00017 -0.00004 0.00013 1.89716 A32 1.89617 0.00001 0.00009 -0.00001 0.00008 1.89625 A33 1.88447 0.00005 0.00016 0.00000 0.00016 1.88462 A34 1.94151 0.00007 -0.00001 -0.00002 -0.00003 1.94148 A35 1.78809 -0.00008 -0.00043 -0.00045 -0.00087 1.78722 D1 1.03126 0.00003 -0.00016 0.00063 0.00047 1.03174 D2 -3.07196 -0.00001 -0.00008 -0.00081 -0.00089 -3.07286 D3 -1.00208 -0.00002 -0.00010 -0.00035 -0.00045 -1.00253 D4 -1.06237 0.00002 -0.00012 0.00044 0.00032 -1.06205 D5 1.11759 -0.00002 -0.00004 -0.00100 -0.00104 1.11654 D6 -3.09571 -0.00002 -0.00006 -0.00054 -0.00060 -3.09631 D7 3.12856 0.00003 -0.00011 0.00052 0.00041 3.12897 D8 -0.97466 -0.00002 -0.00004 -0.00092 -0.00096 -0.97562 D9 1.09522 -0.00002 -0.00005 -0.00046 -0.00051 1.09471 D10 1.06130 -0.00001 0.00170 -0.00184 -0.00014 1.06116 D11 -0.91413 0.00001 0.00159 -0.00166 -0.00007 -0.91420 D12 -3.07660 0.00001 0.00162 -0.00179 -0.00017 -3.07677 D13 -1.09588 0.00006 0.00191 -0.00034 0.00157 -1.09431 D14 -3.07131 0.00008 0.00180 -0.00016 0.00165 -3.06966 D15 1.04940 0.00008 0.00183 -0.00028 0.00155 1.05095 D16 3.00576 -0.00005 0.00126 -0.00168 -0.00042 3.00534 D17 1.03033 -0.00003 0.00115 -0.00149 -0.00034 1.02999 D18 -1.13214 -0.00003 0.00118 -0.00162 -0.00045 -1.13259 D19 -1.09029 0.00004 -0.00005 0.00028 0.00023 -1.09006 D20 3.08567 0.00003 -0.00010 0.00029 0.00019 3.08586 D21 0.99269 0.00004 -0.00011 0.00050 0.00039 0.99308 D22 1.05415 -0.00010 -0.00037 -0.00147 -0.00184 1.05231 D23 -1.05308 -0.00011 -0.00041 -0.00146 -0.00187 -1.05495 D24 3.13712 -0.00010 -0.00042 -0.00125 -0.00167 3.13546 D25 -3.06014 0.00006 0.00030 0.00021 0.00051 -3.05963 D26 1.11582 0.00005 0.00026 0.00022 0.00047 1.11629 D27 -0.97716 0.00006 0.00025 0.00043 0.00068 -0.97648 D28 -2.96497 0.00005 0.00060 0.00593 0.00653 -2.95844 D29 1.29336 0.00017 0.00106 0.00641 0.00747 1.30084 D30 -0.90356 0.00005 0.00034 0.00567 0.00601 -0.89755 D31 -0.81091 -0.00002 0.00060 -0.00323 -0.00263 -0.81354 D32 2.69682 -0.00001 0.00141 -0.00352 -0.00211 2.69471 D33 1.31265 -0.00004 0.00057 -0.00352 -0.00296 1.30970 D34 -1.46280 -0.00003 0.00138 -0.00382 -0.00244 -1.46524 D35 -2.95942 0.00000 0.00066 -0.00317 -0.00251 -2.96193 D36 0.54831 0.00001 0.00147 -0.00346 -0.00199 0.54632 D37 1.26316 -0.00003 0.00065 -0.00406 -0.00341 1.25975 D38 -0.80703 -0.00004 0.00055 -0.00402 -0.00347 -0.81050 D39 -2.93217 -0.00002 0.00058 -0.00387 -0.00329 -2.93546 D40 -1.51374 -0.00002 0.00143 -0.00431 -0.00288 -1.51663 D41 2.69925 -0.00003 0.00133 -0.00427 -0.00294 2.69631 D42 0.57411 -0.00002 0.00136 -0.00412 -0.00276 0.57135 D43 -1.32301 0.00012 0.00077 0.01325 0.01402 -1.30899 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.029639 0.001800 NO RMS Displacement 0.004266 0.001200 NO Predicted change in Energy=-3.548493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.632916 -1.408794 -1.685843 2 6 0 1.879284 -1.246948 -0.636655 3 1 0 1.867271 -2.208779 -0.124747 4 1 0 2.884039 -0.831652 -0.576382 5 6 0 0.876567 -0.300087 0.011747 6 6 0 -0.538379 -0.901666 -0.102750 7 1 0 -0.519791 -1.863117 0.434875 8 1 0 -0.710227 -1.153128 -1.153355 9 6 0 -1.673059 -0.080478 0.400257 10 1 0 -1.576819 0.392187 1.370266 11 6 0 -3.040578 -0.276815 -0.147661 12 1 0 -3.479896 -1.222229 0.201285 13 1 0 -3.030970 -0.326257 -1.239120 14 1 0 -3.719613 0.519331 0.156272 15 6 0 1.276519 0.001384 1.449232 16 1 0 1.265157 -0.918486 2.034865 17 1 0 0.605983 0.718985 1.914558 18 1 0 2.283176 0.417156 1.473203 19 8 0 0.984392 0.868123 -0.817598 20 8 0 0.300222 1.971137 -0.243509 21 1 0 -0.627998 1.750074 -0.410717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089811 0.000000 3 H 1.769722 1.089638 0.000000 4 H 1.768985 1.088870 1.770387 0.000000 5 C 2.164048 1.523946 2.154815 2.158333 0.000000 6 C 2.734572 2.499873 2.737915 3.455745 1.541778 7 H 3.055815 2.698778 2.476030 3.697651 2.138204 8 H 2.416449 2.642225 2.969163 3.654449 2.145474 9 C 4.128645 3.880075 4.164041 4.720724 2.588391 10 H 4.783904 4.319623 4.567477 5.018613 2.888585 11 C 5.048656 5.038384 5.274466 5.965965 3.920457 12 H 5.453155 5.424349 5.447180 6.423160 4.457021 13 H 4.808667 5.032020 5.364557 5.973439 4.102950 14 H 5.980018 5.924198 6.223731 6.780130 4.670890 15 C 3.456055 2.504512 2.776908 2.716833 1.522238 16 H 3.770851 2.760808 2.586759 3.073587 2.150913 17 H 4.306382 3.463362 3.784365 3.714673 2.175411 18 H 3.706279 2.717328 3.101928 2.474137 2.151474 19 O 2.521663 2.303714 3.275186 2.560484 1.436716 20 O 3.909007 3.606116 4.465585 3.826558 2.357073 21 H 4.088536 3.914033 4.688354 4.362013 2.577859 6 7 8 9 10 6 C 0.000000 7 H 1.101715 0.000000 8 H 1.093863 1.750093 0.000000 9 C 1.488243 2.123448 2.119277 0.000000 10 H 2.218601 2.660575 3.083447 1.083324 0.000000 11 C 2.579430 3.034810 2.685122 1.486227 2.212297 12 H 2.974512 3.037683 3.083973 2.146589 2.755822 13 H 2.799186 3.386771 2.465140 2.142868 3.072395 14 H 3.493791 3.999067 3.683564 2.146551 2.466073 15 C 2.553037 2.780650 3.471818 3.131623 2.881059 16 H 2.796859 2.576497 3.757918 3.465157 3.199435 17 H 2.829418 3.181836 3.827442 2.850664 2.273253 18 H 3.490572 3.759574 4.280779 4.129243 3.861448 19 O 2.441719 3.360198 2.658933 3.073282 3.401921 20 O 2.996008 3.979213 3.407325 2.918458 2.936092 21 H 2.671068 3.712397 2.997809 2.258485 2.432287 11 12 13 14 15 11 C 0.000000 12 H 1.099350 0.000000 13 H 1.092620 1.754727 0.000000 14 H 1.089639 1.758557 1.770979 0.000000 15 C 4.611376 5.067354 5.088127 5.186651 0.000000 16 H 4.869755 5.096057 5.433821 5.517641 1.090530 17 H 4.306016 4.837151 4.926017 4.673566 1.086783 18 H 5.608133 6.125223 6.012446 6.146399 1.089403 19 O 4.237934 5.033643 4.210387 4.816404 2.444400 20 O 4.027831 4.968372 4.167265 4.292626 2.774609 21 H 3.161965 4.164427 3.282023 3.375543 3.185045 16 17 18 19 20 16 H 0.000000 17 H 1.769264 0.000000 18 H 1.770810 1.760361 0.000000 19 O 3.377476 2.762265 2.671699 0.000000 20 O 3.804210 2.513688 3.048617 1.419263 0.000000 21 H 4.084865 2.827147 3.714937 1.882337 0.968720 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.647148 -1.379386 -1.691797 2 6 0 1.889583 -1.227549 -0.640200 3 1 0 1.880539 -2.194809 -0.138564 4 1 0 2.892191 -0.808236 -0.572439 5 6 0 0.880478 -0.292314 0.015129 6 6 0 -0.531276 -0.899233 -0.110089 7 1 0 -0.509800 -1.866244 0.417360 8 1 0 -0.698767 -1.140318 -1.163826 9 6 0 -1.671314 -0.088733 0.398114 10 1 0 -1.580225 0.374043 1.373375 11 6 0 -3.036234 -0.285612 -0.156053 12 1 0 -3.472161 -1.236717 0.181492 13 1 0 -3.023096 -0.323411 -1.247940 14 1 0 -3.719914 0.504086 0.154222 15 6 0 1.274665 -0.004270 1.456952 16 1 0 1.265851 -0.930352 2.032756 17 1 0 0.599365 0.705214 1.927804 18 1 0 2.279282 0.415913 1.488425 19 8 0 0.985323 0.885130 -0.801440 20 8 0 0.294251 1.978782 -0.217786 21 1 0 -0.632411 1.755183 -0.390180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7200012 1.4070229 1.2007736 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.1213093721 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.1079564513 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000471 0.000021 0.001238 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794521376 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000009026 0.000008280 0.000047826 2 6 -0.000009764 -0.000052061 0.000026217 3 1 0.000005976 0.000031139 -0.000034066 4 1 -0.000055337 -0.000012890 -0.000002837 5 6 0.000267733 -0.000002235 -0.000035125 6 6 -0.000093798 -0.000049775 -0.000026432 7 1 0.000035255 0.000102353 0.000010902 8 1 0.000007418 0.000026472 0.000071880 9 6 0.000060132 0.000039677 -0.000096801 10 1 -0.000014167 -0.000013271 -0.000013868 11 6 -0.000006955 0.000049691 0.000028984 12 1 0.000073028 0.000042217 -0.000041156 13 1 0.000016370 0.000022494 0.000053368 14 1 0.000047895 -0.000048243 -0.000000941 15 6 -0.000024538 -0.000019102 0.000021441 16 1 -0.000005470 0.000033721 -0.000065597 17 1 0.000061485 -0.000044263 -0.000013955 18 1 -0.000063304 -0.000010453 -0.000012267 19 8 -0.000028979 -0.000241122 0.000098542 20 8 -0.000167773 0.000066968 0.000046670 21 1 -0.000114236 0.000070402 -0.000062783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267733 RMS 0.000068089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291200 RMS 0.000081231 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.26D-07 DEPred=-3.55D-06 R= 1.76D-01 Trust test= 1.76D-01 RLast= 2.14D-02 DXMaxT set to 2.67D-01 ITU= 0 1 0 0 -1 1 0 Eigenvalues --- 0.00303 0.00347 0.00484 0.00495 0.00795 Eigenvalues --- 0.00899 0.01061 0.02106 0.03727 0.04438 Eigenvalues --- 0.05378 0.05498 0.05575 0.05642 0.05726 Eigenvalues --- 0.06542 0.07058 0.07223 0.07673 0.10023 Eigenvalues --- 0.13353 0.15068 0.15686 0.15914 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16044 0.16141 0.17006 0.18464 0.22156 Eigenvalues --- 0.22888 0.26690 0.27994 0.29030 0.30570 Eigenvalues --- 0.32524 0.32768 0.32856 0.33291 0.33781 Eigenvalues --- 0.33922 0.34085 0.34135 0.34187 0.34214 Eigenvalues --- 0.34282 0.34510 0.34988 0.36005 0.39502 Eigenvalues --- 0.41114 0.51129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.52309588D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51835 0.43282 0.02469 0.02909 -0.00495 Iteration 1 RMS(Cart)= 0.00364425 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00005 -0.00015 0.00022 0.00007 2.05951 R2 2.05912 -0.00004 -0.00014 0.00020 0.00006 2.05918 R3 2.05767 -0.00006 -0.00014 0.00020 0.00005 2.05772 R4 2.87984 -0.00003 0.00028 -0.00071 -0.00043 2.87941 R5 2.91354 -0.00018 -0.00034 0.00028 -0.00006 2.91347 R6 2.87661 -0.00008 -0.00022 0.00023 0.00002 2.87663 R7 2.71500 -0.00016 -0.00007 -0.00014 -0.00021 2.71480 R8 2.08194 -0.00008 -0.00014 0.00013 0.00000 2.08193 R9 2.06710 -0.00008 -0.00016 0.00019 0.00004 2.06714 R10 2.81237 -0.00011 -0.00008 -0.00007 -0.00015 2.81223 R11 2.04719 -0.00002 -0.00009 0.00015 0.00006 2.04724 R12 2.80856 -0.00014 -0.00011 -0.00004 -0.00015 2.80841 R13 2.07747 -0.00008 -0.00018 0.00022 0.00004 2.07751 R14 2.06475 -0.00005 -0.00020 0.00031 0.00011 2.06486 R15 2.05912 -0.00007 -0.00013 0.00014 0.00002 2.05914 R16 2.06080 -0.00006 -0.00016 0.00022 0.00006 2.06087 R17 2.05372 -0.00007 -0.00013 0.00015 0.00002 2.05374 R18 2.05867 -0.00006 -0.00016 0.00023 0.00007 2.05874 R19 2.68202 0.00024 0.00011 -0.00001 0.00010 2.68212 R20 1.83062 0.00010 -0.00033 0.00075 0.00041 1.83103 A1 1.89516 -0.00001 -0.00010 0.00021 0.00011 1.89526 A2 1.89498 0.00001 -0.00003 0.00007 0.00004 1.89502 A3 1.93172 -0.00001 0.00000 -0.00004 -0.00004 1.93168 A4 1.89741 0.00000 -0.00008 0.00021 0.00013 1.89753 A5 1.91910 0.00003 0.00007 -0.00007 0.00000 1.91910 A6 1.92476 -0.00002 0.00014 -0.00036 -0.00022 1.92454 A7 1.90691 0.00011 0.00052 -0.00063 -0.00012 1.90679 A8 1.93046 -0.00008 0.00028 -0.00040 -0.00013 1.93033 A9 1.78259 0.00008 0.00007 0.00039 0.00045 1.78305 A10 1.96983 0.00001 0.00012 -0.00045 -0.00033 1.96950 A11 1.92119 -0.00020 -0.00064 0.00019 -0.00045 1.92075 A12 1.94374 0.00010 -0.00034 0.00096 0.00063 1.94437 A13 1.86376 0.00007 0.00017 -0.00013 0.00004 1.86379 A14 1.88095 0.00007 0.00009 -0.00017 -0.00008 1.88086 A15 2.04802 -0.00029 0.00001 -0.00087 -0.00087 2.04715 A16 1.84494 -0.00001 -0.00004 0.00043 0.00040 1.84534 A17 1.90653 0.00011 -0.00012 0.00062 0.00050 1.90703 A18 1.90889 0.00007 -0.00010 0.00024 0.00014 1.90902 A19 2.06650 -0.00002 0.00003 -0.00010 -0.00006 2.06644 A20 2.09906 0.00002 0.00000 0.00003 0.00003 2.09910 A21 2.05950 0.00000 -0.00002 0.00009 0.00006 2.05956 A22 1.94366 -0.00004 -0.00020 0.00029 0.00010 1.94376 A23 1.94567 -0.00002 -0.00005 0.00000 -0.00005 1.94562 A24 1.95416 0.00000 0.00012 -0.00026 -0.00014 1.95402 A25 1.85633 0.00002 0.00013 -0.00025 -0.00012 1.85622 A26 1.86583 0.00003 -0.00002 0.00020 0.00018 1.86601 A27 1.89355 0.00002 0.00002 0.00003 0.00004 1.89359 A28 1.91487 -0.00006 -0.00015 0.00011 -0.00004 1.91483 A29 1.95303 0.00005 0.00018 -0.00024 -0.00007 1.95296 A30 1.91680 -0.00001 0.00003 -0.00012 -0.00008 1.91672 A31 1.89716 0.00001 -0.00002 0.00010 0.00008 1.89724 A32 1.89625 0.00003 -0.00001 0.00009 0.00008 1.89633 A33 1.88462 -0.00001 -0.00003 0.00007 0.00004 1.88466 A34 1.94148 0.00010 -0.00008 0.00022 0.00013 1.94161 A35 1.78722 0.00012 0.00022 -0.00026 -0.00003 1.78718 D1 1.03174 -0.00005 -0.00027 0.00049 0.00022 1.03195 D2 -3.07286 -0.00003 0.00043 -0.00080 -0.00037 -3.07322 D3 -1.00253 0.00009 0.00020 0.00034 0.00055 -1.00198 D4 -1.06205 -0.00005 -0.00019 0.00030 0.00011 -1.06194 D5 1.11654 -0.00003 0.00052 -0.00099 -0.00047 1.11607 D6 -3.09631 0.00009 0.00029 0.00016 0.00044 -3.09587 D7 3.12897 -0.00006 -0.00022 0.00032 0.00009 3.12906 D8 -0.97562 -0.00004 0.00048 -0.00097 -0.00049 -0.97611 D9 1.09471 0.00008 0.00025 0.00018 0.00043 1.09513 D10 1.06116 0.00001 0.00057 0.00193 0.00249 1.06365 D11 -0.91420 -0.00004 0.00049 0.00157 0.00206 -0.91214 D12 -3.07677 0.00001 0.00055 0.00203 0.00258 -3.07419 D13 -1.09431 0.00004 -0.00025 0.00322 0.00297 -1.09134 D14 -3.06966 -0.00002 -0.00033 0.00287 0.00254 -3.06712 D15 1.05095 0.00004 -0.00027 0.00333 0.00306 1.05401 D16 3.00534 0.00005 0.00059 0.00214 0.00274 3.00808 D17 1.02999 0.00000 0.00051 0.00179 0.00230 1.03229 D18 -1.13259 0.00005 0.00058 0.00225 0.00283 -1.12976 D19 -1.09006 0.00001 -0.00014 0.00091 0.00077 -1.08929 D20 3.08586 0.00001 -0.00013 0.00087 0.00074 3.08660 D21 0.99308 0.00000 -0.00023 0.00102 0.00080 0.99388 D22 1.05231 0.00010 0.00082 -0.00053 0.00029 1.05260 D23 -1.05495 0.00009 0.00084 -0.00057 0.00026 -1.05469 D24 3.13546 0.00009 0.00074 -0.00042 0.00032 3.13577 D25 -3.05963 -0.00009 -0.00019 0.00012 -0.00007 -3.05970 D26 1.11629 -0.00009 -0.00018 0.00008 -0.00010 1.11620 D27 -0.97648 -0.00010 -0.00028 0.00023 -0.00004 -0.97653 D28 -2.95844 -0.00012 -0.00303 -0.00162 -0.00464 -2.96308 D29 1.30084 -0.00020 -0.00339 -0.00117 -0.00456 1.29628 D30 -0.89755 -0.00014 -0.00282 -0.00143 -0.00425 -0.90180 D31 -0.81354 -0.00004 0.00146 -0.00521 -0.00375 -0.81729 D32 2.69471 -0.00005 0.00143 -0.00530 -0.00387 2.69084 D33 1.30970 -0.00007 0.00160 -0.00552 -0.00392 1.30578 D34 -1.46524 -0.00007 0.00156 -0.00560 -0.00404 -1.46928 D35 -2.96193 0.00002 0.00143 -0.00452 -0.00309 -2.96502 D36 0.54632 0.00002 0.00139 -0.00461 -0.00321 0.54310 D37 1.25975 -0.00003 0.00182 -0.00528 -0.00346 1.25629 D38 -0.81050 -0.00002 0.00181 -0.00515 -0.00334 -0.81384 D39 -2.93546 -0.00002 0.00174 -0.00500 -0.00326 -2.93872 D40 -1.51663 -0.00004 0.00177 -0.00532 -0.00355 -1.52018 D41 2.69631 -0.00002 0.00176 -0.00520 -0.00344 2.69287 D42 0.57135 -0.00002 0.00169 -0.00504 -0.00335 0.56800 D43 -1.30899 -0.00015 -0.00627 0.00180 -0.00448 -1.31347 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.014413 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-2.669360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.631690 -1.408077 -1.685950 2 6 0 1.879116 -1.246409 -0.636946 3 1 0 1.868204 -2.208376 -0.125201 4 1 0 2.883644 -0.830355 -0.577606 5 6 0 0.876744 -0.300378 0.012657 6 6 0 -0.537874 -0.902925 -0.100332 7 1 0 -0.518742 -1.863214 0.439343 8 1 0 -0.709838 -1.156293 -1.150481 9 6 0 -1.672037 -0.080307 0.401279 10 1 0 -1.576559 0.391675 1.371729 11 6 0 -3.038893 -0.274096 -0.148979 12 1 0 -3.479027 -1.220691 0.195784 13 1 0 -3.027933 -0.319488 -1.240660 14 1 0 -3.717875 0.521284 0.157103 15 6 0 1.277917 0.000391 1.449959 16 1 0 1.268125 -0.919998 2.034866 17 1 0 0.607100 0.716961 1.916494 18 1 0 2.284192 0.417225 1.473091 19 8 0 0.982092 0.868048 -0.816514 20 8 0 0.292595 1.968733 -0.244200 21 1 0 -0.634444 1.746232 -0.417216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089847 0.000000 3 H 1.769846 1.089672 0.000000 4 H 1.769062 1.088898 1.770518 0.000000 5 C 2.163842 1.523716 2.154636 2.157993 0.000000 6 C 2.734296 2.499556 2.737523 3.455408 1.541744 7 H 3.057512 2.699736 2.476965 3.698272 2.138200 8 H 2.415135 2.640932 2.967217 3.653427 2.145395 9 C 4.127240 3.879225 4.164032 4.719641 2.587612 10 H 4.783448 4.319698 4.568091 5.018633 2.888721 11 C 5.046043 5.036896 5.274619 5.964025 3.919060 12 H 5.449355 5.422527 5.447148 6.421376 4.455698 13 H 4.805768 5.030187 5.365100 5.970542 4.100935 14 H 5.978054 5.922969 6.223746 6.778405 4.669744 15 C 3.455845 2.504221 2.776368 2.716526 1.522248 16 H 3.770262 2.760151 2.585711 3.072938 2.150916 17 H 4.306179 3.463077 3.783715 3.714481 2.175380 18 H 3.706350 2.717355 3.101833 2.474097 2.151449 19 O 2.521635 2.303871 3.275285 2.560771 1.436608 20 O 3.908283 3.606721 4.465977 3.828784 2.357132 21 H 4.085917 3.914354 4.689077 4.363653 2.580134 6 7 8 9 10 6 C 0.000000 7 H 1.101713 0.000000 8 H 1.093883 1.750370 0.000000 9 C 1.488165 2.123745 2.119323 0.000000 10 H 2.218517 2.659482 3.083659 1.083355 0.000000 11 C 2.579319 3.036870 2.684358 1.486148 2.212290 12 H 2.973052 3.038987 3.079770 2.146606 2.757164 13 H 2.800204 3.391392 2.466159 2.142808 3.071940 14 H 3.493859 3.999993 3.684064 2.146390 2.465228 15 C 2.552740 2.778912 3.471509 3.131847 2.882231 16 H 2.796605 2.574538 3.756942 3.466734 3.201948 17 H 2.828884 3.179120 3.827498 2.850611 2.273972 18 H 3.490346 3.758388 4.280573 4.128930 3.862166 19 O 2.441221 3.359981 2.659344 3.070308 3.400299 20 O 2.992791 3.976093 3.404703 2.911183 2.931224 21 H 2.669789 3.711493 2.994664 2.254502 2.433666 11 12 13 14 15 11 C 0.000000 12 H 1.099373 0.000000 13 H 1.092679 1.754715 0.000000 14 H 1.089648 1.758699 1.771062 0.000000 15 C 4.611594 5.068778 5.087445 5.186593 0.000000 16 H 4.872041 5.099813 5.435605 5.519374 1.090563 17 H 4.306001 4.838572 4.924969 4.673239 1.086795 18 H 5.607520 6.126090 6.010480 6.145524 1.089438 19 O 4.233015 5.028833 4.203623 4.812262 2.444840 20 O 4.017233 4.958946 4.153889 4.282525 2.777662 21 H 3.151992 4.155725 3.267117 3.367178 3.192402 16 17 18 19 20 16 H 0.000000 17 H 1.769351 0.000000 18 H 1.770917 1.760422 0.000000 19 O 3.377765 2.762748 2.672265 0.000000 20 O 3.806648 2.516832 3.053314 1.419316 0.000000 21 H 4.091609 2.836729 3.722628 1.882508 0.968939 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.648661 -1.372256 -1.695279 2 6 0 1.892473 -1.221604 -0.643791 3 1 0 1.887014 -2.189753 -0.143750 4 1 0 2.893949 -0.799376 -0.576956 5 6 0 0.882030 -0.290453 0.014748 6 6 0 -0.528106 -0.901335 -0.108995 7 1 0 -0.503598 -1.867937 0.419068 8 1 0 -0.695819 -1.143143 -1.162551 9 6 0 -1.669128 -0.092702 0.399746 10 1 0 -1.579226 0.368136 1.376067 11 6 0 -3.033301 -0.289240 -0.156169 12 1 0 -3.467679 -1.242957 0.176035 13 1 0 -3.019438 -0.321326 -1.248290 14 1 0 -3.718503 0.497669 0.157845 15 6 0 1.277701 -0.004357 1.456563 16 1 0 1.272902 -0.931810 2.030267 17 1 0 0.600830 0.701862 1.930085 18 1 0 2.281005 0.419101 1.487206 19 8 0 0.981243 0.888632 -0.799967 20 8 0 0.282779 1.977518 -0.216072 21 1 0 -0.642283 1.750736 -0.394043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7216751 1.4081538 1.2020896 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.1978960968 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.1845403942 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000712 -0.000357 -0.001275 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794524089 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000026946 0.000001452 0.000072559 2 6 0.000092730 -0.000026772 -0.000058969 3 1 0.000012360 0.000062811 -0.000043637 4 1 -0.000043929 -0.000051453 -0.000015524 5 6 0.000044395 -0.000056970 0.000027520 6 6 -0.000063488 -0.000042119 -0.000034894 7 1 0.000011810 0.000114657 -0.000010479 8 1 -0.000011271 0.000017515 0.000094900 9 6 -0.000037571 -0.000062901 -0.000005313 10 1 -0.000006637 -0.000025401 -0.000057668 11 6 -0.000068555 0.000042936 0.000012257 12 1 0.000068109 0.000055754 -0.000044983 13 1 0.000003653 0.000014439 0.000069082 14 1 0.000040320 -0.000065566 -0.000018725 15 6 -0.000005605 0.000084608 -0.000015988 16 1 -0.000004188 0.000066551 -0.000072010 17 1 0.000050599 -0.000031262 -0.000016925 18 1 -0.000073812 -0.000024945 0.000001447 19 8 0.000043610 -0.000198754 0.000065989 20 8 -0.000200848 0.000035553 0.000009073 21 1 0.000121372 0.000089865 0.000042286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200848 RMS 0.000061926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159045 RMS 0.000046796 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.71D-06 DEPred=-2.67D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 4.4879D-01 5.1896D-02 Trust test= 1.02D+00 RLast= 1.73D-02 DXMaxT set to 2.67D-01 ITU= 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00250 0.00304 0.00350 0.00498 0.00794 Eigenvalues --- 0.00940 0.01099 0.02261 0.03794 0.04817 Eigenvalues --- 0.05374 0.05500 0.05582 0.05644 0.05729 Eigenvalues --- 0.06636 0.07062 0.07235 0.07886 0.10115 Eigenvalues --- 0.13338 0.15070 0.15889 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16032 Eigenvalues --- 0.16113 0.16645 0.17023 0.18545 0.22181 Eigenvalues --- 0.24515 0.26860 0.28437 0.29711 0.31212 Eigenvalues --- 0.32664 0.32822 0.33078 0.33616 0.33806 Eigenvalues --- 0.33935 0.34124 0.34133 0.34192 0.34226 Eigenvalues --- 0.34306 0.34768 0.34971 0.35722 0.40072 Eigenvalues --- 0.41580 0.54096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.16940410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06232 -0.05020 -0.01807 0.01119 -0.00522 Iteration 1 RMS(Cart)= 0.00383534 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00008 0.00001 -0.00008 -0.00008 2.05944 R2 2.05918 -0.00008 0.00000 -0.00010 -0.00010 2.05908 R3 2.05772 -0.00006 0.00000 -0.00004 -0.00004 2.05768 R4 2.87941 0.00009 -0.00002 -0.00012 -0.00015 2.87926 R5 2.91347 0.00004 0.00003 0.00030 0.00033 2.91381 R6 2.87663 -0.00009 0.00002 -0.00016 -0.00014 2.87649 R7 2.71480 -0.00013 -0.00002 -0.00056 -0.00058 2.71422 R8 2.08193 -0.00011 0.00000 -0.00024 -0.00024 2.08170 R9 2.06714 -0.00009 0.00000 -0.00015 -0.00015 2.06699 R10 2.81223 -0.00004 0.00000 -0.00017 -0.00017 2.81205 R11 2.04724 -0.00006 0.00000 -0.00007 -0.00007 2.04718 R12 2.80841 -0.00005 0.00000 -0.00017 -0.00018 2.80824 R13 2.07751 -0.00009 0.00000 -0.00013 -0.00012 2.07739 R14 2.06486 -0.00007 0.00001 0.00000 0.00001 2.06487 R15 2.05914 -0.00008 0.00000 -0.00014 -0.00014 2.05900 R16 2.06087 -0.00009 0.00000 -0.00014 -0.00013 2.06073 R17 2.05374 -0.00006 0.00000 -0.00004 -0.00004 2.05370 R18 2.05874 -0.00008 0.00000 -0.00008 -0.00007 2.05867 R19 2.68212 0.00016 -0.00002 0.00023 0.00021 2.68233 R20 1.83103 -0.00015 0.00003 0.00015 0.00018 1.83121 A1 1.89526 -0.00001 0.00000 0.00001 0.00001 1.89527 A2 1.89502 -0.00002 0.00000 -0.00008 -0.00008 1.89493 A3 1.93168 0.00001 -0.00001 0.00005 0.00005 1.93173 A4 1.89753 -0.00003 0.00001 -0.00003 -0.00002 1.89751 A5 1.91910 0.00001 0.00001 -0.00003 -0.00002 1.91908 A6 1.92454 0.00004 -0.00001 0.00008 0.00007 1.92461 A7 1.90679 0.00001 -0.00003 0.00017 0.00013 1.90692 A8 1.93033 0.00001 -0.00004 0.00019 0.00015 1.93049 A9 1.78305 0.00000 0.00004 0.00021 0.00025 1.78330 A10 1.96950 0.00001 0.00000 -0.00025 -0.00025 1.96926 A11 1.92075 0.00000 -0.00002 -0.00006 -0.00008 1.92066 A12 1.94437 -0.00004 0.00005 -0.00020 -0.00015 1.94422 A13 1.86379 -0.00003 0.00000 -0.00031 -0.00031 1.86348 A14 1.88086 -0.00001 -0.00003 0.00004 0.00002 1.88088 A15 2.04715 0.00008 -0.00001 -0.00029 -0.00031 2.04684 A16 1.84534 0.00002 0.00002 0.00046 0.00047 1.84581 A17 1.90703 -0.00003 0.00004 0.00014 0.00018 1.90721 A18 1.90902 -0.00004 -0.00002 0.00004 0.00003 1.90905 A19 2.06644 -0.00002 0.00000 -0.00017 -0.00017 2.06627 A20 2.09910 0.00002 0.00001 0.00011 0.00012 2.09921 A21 2.05956 0.00000 0.00001 0.00012 0.00013 2.05969 A22 1.94376 -0.00003 0.00001 -0.00002 -0.00001 1.94375 A23 1.94562 -0.00001 0.00000 -0.00012 -0.00012 1.94550 A24 1.95402 0.00002 0.00000 0.00005 0.00005 1.95407 A25 1.85622 0.00001 -0.00001 -0.00025 -0.00026 1.85595 A26 1.86601 0.00002 0.00001 0.00031 0.00032 1.86633 A27 1.89359 0.00000 0.00000 0.00003 0.00003 1.89362 A28 1.91483 -0.00004 0.00000 -0.00023 -0.00023 1.91460 A29 1.95296 0.00003 0.00001 -0.00001 0.00001 1.95296 A30 1.91672 0.00001 -0.00001 0.00000 0.00000 1.91672 A31 1.89724 0.00001 0.00000 0.00012 0.00013 1.89737 A32 1.89633 0.00001 0.00000 0.00010 0.00010 1.89643 A33 1.88466 -0.00001 -0.00001 0.00001 0.00000 1.88467 A34 1.94161 0.00005 0.00008 0.00005 0.00013 1.94174 A35 1.78718 0.00011 0.00010 0.00027 0.00037 1.78755 D1 1.03195 -0.00001 -0.00003 0.00034 0.00031 1.03226 D2 -3.07322 0.00002 -0.00008 0.00027 0.00019 -3.07303 D3 -1.00198 -0.00002 -0.00001 0.00024 0.00023 -1.00175 D4 -1.06194 -0.00001 -0.00004 0.00032 0.00028 -1.06166 D5 1.11607 0.00003 -0.00009 0.00025 0.00016 1.11623 D6 -3.09587 -0.00001 -0.00002 0.00022 0.00019 -3.09567 D7 3.12906 -0.00001 -0.00005 0.00033 0.00028 3.12934 D8 -0.97611 0.00003 -0.00009 0.00026 0.00016 -0.97595 D9 1.09513 -0.00001 -0.00003 0.00022 0.00020 1.09533 D10 1.06365 0.00001 0.00054 0.00129 0.00183 1.06548 D11 -0.91214 0.00001 0.00053 0.00089 0.00143 -0.91071 D12 -3.07419 0.00001 0.00059 0.00101 0.00160 -3.07259 D13 -1.09134 -0.00002 0.00061 0.00110 0.00171 -1.08963 D14 -3.06712 -0.00003 0.00060 0.00070 0.00131 -3.06582 D15 1.05401 -0.00003 0.00066 0.00082 0.00148 1.05549 D16 3.00808 0.00002 0.00055 0.00159 0.00215 3.01022 D17 1.03229 0.00002 0.00055 0.00120 0.00175 1.03404 D18 -1.12976 0.00002 0.00060 0.00132 0.00192 -1.12784 D19 -1.08929 -0.00001 0.00001 0.00008 0.00009 -1.08920 D20 3.08660 -0.00001 0.00000 0.00008 0.00008 3.08668 D21 0.99388 -0.00002 0.00000 0.00007 0.00007 0.99395 D22 1.05260 0.00002 -0.00006 0.00025 0.00019 1.05280 D23 -1.05469 0.00002 -0.00007 0.00026 0.00018 -1.05451 D24 3.13577 0.00001 -0.00007 0.00024 0.00018 3.13595 D25 -3.05970 0.00000 -0.00005 -0.00017 -0.00022 -3.05991 D26 1.11620 0.00000 -0.00006 -0.00017 -0.00023 1.11597 D27 -0.97653 -0.00001 -0.00005 -0.00018 -0.00024 -0.97676 D28 -2.96308 0.00003 -0.00015 0.00219 0.00203 -2.96105 D29 1.29628 0.00002 -0.00012 0.00192 0.00179 1.29807 D30 -0.90180 0.00003 -0.00015 0.00243 0.00228 -0.89952 D31 -0.81729 -0.00001 -0.00024 -0.00561 -0.00585 -0.82314 D32 2.69084 -0.00001 -0.00029 -0.00582 -0.00611 2.68473 D33 1.30578 -0.00002 -0.00022 -0.00613 -0.00634 1.29943 D34 -1.46928 -0.00002 -0.00027 -0.00633 -0.00660 -1.47588 D35 -2.96502 -0.00003 -0.00018 -0.00548 -0.00566 -2.97069 D36 0.54310 -0.00003 -0.00023 -0.00569 -0.00592 0.53718 D37 1.25629 -0.00003 -0.00024 -0.00601 -0.00625 1.25004 D38 -0.81384 -0.00001 -0.00023 -0.00561 -0.00583 -0.81968 D39 -2.93872 -0.00002 -0.00023 -0.00560 -0.00583 -2.94454 D40 -1.52018 -0.00003 -0.00029 -0.00616 -0.00645 -1.52663 D41 2.69287 -0.00001 -0.00028 -0.00575 -0.00603 2.68684 D42 0.56800 -0.00002 -0.00027 -0.00575 -0.00602 0.56198 D43 -1.31347 -0.00002 -0.00010 -0.00116 -0.00126 -1.31472 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.019207 0.001800 NO RMS Displacement 0.003836 0.001200 NO Predicted change in Energy=-9.543192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.630204 -1.409626 -1.685754 2 6 0 1.878665 -1.246785 -0.637217 3 1 0 1.869185 -2.208241 -0.124595 4 1 0 2.882904 -0.829867 -0.579482 5 6 0 0.876288 -0.301086 0.012682 6 6 0 -0.538121 -0.905068 -0.097640 7 1 0 -0.517565 -1.863675 0.444710 8 1 0 -0.710797 -1.161097 -1.146946 9 6 0 -1.672151 -0.081742 0.402835 10 1 0 -1.578058 0.388217 1.374362 11 6 0 -3.037927 -0.272118 -0.151032 12 1 0 -3.477924 -1.221616 0.185621 13 1 0 -3.025045 -0.309375 -1.243004 14 1 0 -3.717808 0.520550 0.159793 15 6 0 1.278822 0.001644 1.449110 16 1 0 1.270643 -0.918193 2.034779 17 1 0 0.607814 0.717989 1.915664 18 1 0 2.284648 0.419549 1.470597 19 8 0 0.979167 0.866493 -0.817464 20 8 0 0.291490 1.967826 -0.243933 21 1 0 -0.636236 1.746163 -0.414867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089807 0.000000 3 H 1.769779 1.089619 0.000000 4 H 1.768959 1.088876 1.770443 0.000000 5 C 2.163777 1.523639 2.154514 2.157957 0.000000 6 C 2.734652 2.499754 2.737537 3.455611 1.541920 7 H 3.059076 2.700562 2.477783 3.698773 2.138026 8 H 2.415029 2.640545 2.966145 3.653275 2.145505 9 C 4.126866 3.879088 4.164281 4.719445 2.587445 10 H 4.784297 4.320720 4.568583 5.020102 2.890178 11 C 5.043882 5.035795 5.275322 5.962458 3.917744 12 H 5.443377 5.419477 5.446212 6.418643 4.453812 13 H 4.803949 5.029124 5.367496 5.967834 4.098440 14 H 5.977697 5.922770 6.224280 6.777873 4.669308 15 C 3.455796 2.504226 2.776449 2.716556 1.522171 16 H 3.770034 2.759932 2.585608 3.072710 2.150631 17 H 4.306070 3.463034 3.783720 3.714518 2.175301 18 H 3.706309 2.717420 3.102020 2.474221 2.151351 19 O 2.521605 2.303807 3.275086 2.560954 1.436303 20 O 3.908732 3.606595 4.465748 3.828199 2.357075 21 H 4.087897 3.915597 4.690277 4.364330 2.581037 6 7 8 9 10 6 C 0.000000 7 H 1.101586 0.000000 8 H 1.093805 1.750520 0.000000 9 C 1.488074 2.123701 2.119205 0.000000 10 H 2.218298 2.657050 3.083749 1.083319 0.000000 11 C 2.579245 3.039768 2.682846 1.486054 2.212258 12 H 2.970333 3.040245 3.071870 2.146464 2.759376 13 H 2.802053 3.398777 2.467874 2.142645 3.070995 14 H 3.494147 4.000908 3.684782 2.146285 2.463984 15 C 2.552615 2.777632 3.471319 3.132074 2.883885 16 H 2.796249 2.572925 3.756125 3.467409 3.202805 17 H 2.828582 3.177290 3.827437 2.850695 2.275916 18 H 3.490273 3.757387 4.280498 4.128882 3.864032 19 O 2.441053 3.359629 2.660011 3.068838 3.401801 20 O 2.993857 3.976078 3.407370 2.911173 2.934153 21 H 2.671944 3.712665 2.998943 2.254549 2.435649 11 12 13 14 15 11 C 0.000000 12 H 1.099308 0.000000 13 H 1.092683 1.754494 0.000000 14 H 1.089575 1.758794 1.771027 0.000000 15 C 4.611911 5.071430 5.086009 5.186320 0.000000 16 H 4.874317 5.104933 5.437597 5.519981 1.090493 17 H 4.306155 4.842351 4.922431 4.672587 1.086773 18 H 5.606951 6.127954 6.007313 6.144745 1.089400 19 O 4.228193 5.023150 4.194934 4.810019 2.444405 20 O 4.013851 4.956363 4.145262 4.281597 2.776165 21 H 3.148204 4.152527 3.258444 3.365775 3.191426 16 17 18 19 20 16 H 0.000000 17 H 1.769356 0.000000 18 H 1.770893 1.760377 0.000000 19 O 3.377181 2.762236 2.671940 0.000000 20 O 3.805309 2.515157 3.051140 1.419427 0.000000 21 H 4.090934 2.834815 3.721081 1.882932 0.969035 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.648044 -1.372819 -1.695151 2 6 0 1.893104 -1.220436 -0.644245 3 1 0 1.889941 -2.187902 -0.142978 4 1 0 2.893999 -0.796568 -0.579469 5 6 0 0.882182 -0.290133 0.014580 6 6 0 -0.527329 -0.903560 -0.105853 7 1 0 -0.500538 -1.868297 0.425237 8 1 0 -0.695890 -1.148535 -1.158462 9 6 0 -1.668655 -0.094865 0.401839 10 1 0 -1.580155 0.364334 1.379020 11 6 0 -3.031797 -0.289135 -0.157144 12 1 0 -3.465193 -1.245861 0.167386 13 1 0 -3.016395 -0.313441 -1.249449 14 1 0 -3.718365 0.494605 0.161521 15 6 0 1.279445 -0.001262 1.455323 16 1 0 1.277115 -0.927962 2.030123 17 1 0 0.602014 0.704398 1.928828 18 1 0 2.281994 0.424031 1.483868 19 8 0 0.977811 0.887885 -0.801566 20 8 0 0.280544 1.977110 -0.216603 21 1 0 -0.645105 1.750394 -0.392111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7219348 1.4088386 1.2027126 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.2331454352 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.2197871781 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000300 -0.000222 -0.000380 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794525515 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 0.000014131 -0.000003547 0.000047339 2 6 0.000104340 -0.000024301 -0.000063710 3 1 0.000007751 0.000027869 -0.000031607 4 1 -0.000031972 -0.000040180 -0.000006113 5 6 -0.000064947 -0.000078773 0.000112236 6 6 0.000026365 0.000003375 -0.000051850 7 1 -0.000012316 0.000053098 -0.000001540 8 1 -0.000010643 0.000006801 0.000066733 9 6 -0.000027266 -0.000054068 0.000045242 10 1 0.000005454 -0.000002276 -0.000036164 11 6 -0.000077452 0.000040516 -0.000011245 12 1 0.000041587 0.000028858 -0.000025562 13 1 -0.000002994 0.000008541 0.000041824 14 1 0.000018294 -0.000046940 -0.000020428 15 6 0.000003950 0.000054516 -0.000003458 16 1 0.000008384 0.000038475 -0.000027912 17 1 0.000041085 -0.000037081 -0.000010532 18 1 -0.000049055 -0.000016354 0.000009972 19 8 0.000013184 -0.000005348 -0.000038616 20 8 -0.000234072 0.000005911 -0.000036535 21 1 0.000226191 0.000040908 0.000041927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234072 RMS 0.000056772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234047 RMS 0.000035454 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.43D-06 DEPred=-9.54D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 4.4879D-01 6.6176D-02 Trust test= 1.49D+00 RLast= 2.21D-02 DXMaxT set to 2.67D-01 ITU= 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00114 0.00307 0.00357 0.00515 0.00799 Eigenvalues --- 0.00941 0.01171 0.02262 0.03803 0.04875 Eigenvalues --- 0.05386 0.05502 0.05591 0.05647 0.05732 Eigenvalues --- 0.06738 0.07062 0.07210 0.07882 0.10215 Eigenvalues --- 0.13352 0.15065 0.15926 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16027 0.16040 Eigenvalues --- 0.16388 0.16570 0.17324 0.18835 0.22190 Eigenvalues --- 0.24668 0.27272 0.28441 0.29596 0.31452 Eigenvalues --- 0.32678 0.32817 0.33061 0.33749 0.33890 Eigenvalues --- 0.34096 0.34130 0.34189 0.34221 0.34289 Eigenvalues --- 0.34545 0.34904 0.35176 0.35940 0.38649 Eigenvalues --- 0.43382 0.58901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.31016539D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72416 -0.55313 -0.06921 -0.09849 -0.00333 Iteration 1 RMS(Cart)= 0.00605706 RMS(Int)= 0.00002508 Iteration 2 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00005 -0.00002 -0.00010 -0.00011 2.05932 R2 2.05908 -0.00004 -0.00004 -0.00007 -0.00011 2.05897 R3 2.05768 -0.00004 0.00000 -0.00009 -0.00009 2.05759 R4 2.87926 0.00011 -0.00027 0.00037 0.00010 2.87936 R5 2.91381 0.00002 0.00026 0.00025 0.00051 2.91432 R6 2.87649 -0.00002 -0.00009 0.00008 -0.00001 2.87647 R7 2.71422 0.00005 -0.00042 0.00015 -0.00028 2.71394 R8 2.08170 -0.00005 -0.00015 -0.00012 -0.00027 2.08142 R9 2.06699 -0.00006 -0.00007 -0.00017 -0.00025 2.06675 R10 2.81205 0.00002 -0.00015 0.00010 -0.00006 2.81200 R11 2.04718 -0.00003 -0.00003 -0.00005 -0.00007 2.04710 R12 2.80824 0.00002 -0.00015 0.00015 0.00000 2.80823 R13 2.07739 -0.00005 -0.00005 -0.00010 -0.00016 2.07723 R14 2.06487 -0.00004 0.00006 -0.00004 0.00002 2.06489 R15 2.05900 -0.00005 -0.00008 -0.00014 -0.00022 2.05878 R16 2.06073 -0.00005 -0.00006 -0.00008 -0.00014 2.06059 R17 2.05370 -0.00005 -0.00001 -0.00015 -0.00015 2.05355 R18 2.05867 -0.00005 -0.00001 -0.00011 -0.00012 2.05855 R19 2.68233 0.00004 0.00020 -0.00002 0.00017 2.68250 R20 1.83121 -0.00023 0.00026 -0.00040 -0.00014 1.83107 A1 1.89527 -0.00002 0.00005 -0.00016 -0.00011 1.89516 A2 1.89493 -0.00001 -0.00004 -0.00004 -0.00008 1.89486 A3 1.93173 0.00000 0.00002 0.00001 0.00003 1.93176 A4 1.89751 -0.00002 0.00003 -0.00010 -0.00007 1.89744 A5 1.91908 0.00002 -0.00004 0.00009 0.00005 1.91913 A6 1.92461 0.00003 -0.00003 0.00020 0.00017 1.92478 A7 1.90692 0.00001 -0.00004 0.00013 0.00009 1.90702 A8 1.93049 0.00000 0.00003 -0.00001 0.00002 1.93051 A9 1.78330 -0.00001 0.00023 -0.00017 0.00005 1.78335 A10 1.96926 0.00001 -0.00025 0.00003 -0.00023 1.96903 A11 1.92066 -0.00001 0.00000 -0.00020 -0.00019 1.92047 A12 1.94422 0.00000 0.00007 0.00020 0.00028 1.94450 A13 1.86348 -0.00001 -0.00025 -0.00003 -0.00028 1.86320 A14 1.88088 -0.00001 -0.00002 0.00005 0.00003 1.88091 A15 2.04684 0.00008 -0.00039 0.00018 -0.00021 2.04663 A16 1.84581 0.00001 0.00043 0.00014 0.00056 1.84637 A17 1.90721 -0.00004 0.00024 -0.00021 0.00003 1.90724 A18 1.90905 -0.00003 0.00007 -0.00012 -0.00005 1.90900 A19 2.06627 -0.00001 -0.00014 -0.00002 -0.00016 2.06611 A20 2.09921 0.00000 0.00008 0.00012 0.00020 2.09941 A21 2.05969 0.00001 0.00011 0.00029 0.00040 2.06009 A22 1.94375 -0.00003 0.00004 -0.00014 -0.00009 1.94365 A23 1.94550 0.00000 -0.00009 -0.00007 -0.00015 1.94535 A24 1.95407 0.00003 -0.00003 0.00029 0.00027 1.95434 A25 1.85595 0.00000 -0.00023 -0.00022 -0.00045 1.85551 A26 1.86633 0.00001 0.00027 0.00018 0.00045 1.86678 A27 1.89362 -0.00001 0.00003 -0.00006 -0.00003 1.89359 A28 1.91460 -0.00001 -0.00014 -0.00005 -0.00020 1.91441 A29 1.95296 0.00002 -0.00006 0.00015 0.00010 1.95306 A30 1.91672 0.00001 -0.00003 0.00012 0.00009 1.91681 A31 1.89737 -0.00001 0.00012 -0.00004 0.00007 1.89745 A32 1.89643 -0.00001 0.00009 -0.00012 -0.00002 1.89641 A33 1.88467 -0.00001 0.00003 -0.00007 -0.00004 1.88463 A34 1.94174 0.00004 0.00010 0.00026 0.00036 1.94210 A35 1.78755 -0.00002 0.00016 -0.00036 -0.00020 1.78735 D1 1.03226 -0.00001 0.00032 0.00089 0.00121 1.03347 D2 -3.07303 0.00001 0.00000 0.00100 0.00100 -3.07203 D3 -1.00175 0.00000 0.00022 0.00114 0.00136 -1.00039 D4 -1.06166 0.00000 0.00027 0.00103 0.00129 -1.06037 D5 1.11623 0.00002 -0.00006 0.00114 0.00108 1.11732 D6 -3.09567 0.00001 0.00016 0.00128 0.00145 -3.09423 D7 3.12934 -0.00001 0.00027 0.00097 0.00124 3.13058 D8 -0.97595 0.00001 -0.00005 0.00108 0.00103 -0.97492 D9 1.09533 0.00000 0.00017 0.00122 0.00139 1.09672 D10 1.06548 0.00001 0.00164 0.00088 0.00252 1.06800 D11 -0.91071 0.00001 0.00128 0.00071 0.00200 -0.90872 D12 -3.07259 0.00001 0.00149 0.00070 0.00219 -3.07040 D13 -1.08963 0.00000 0.00181 0.00077 0.00258 -1.08705 D14 -3.06582 0.00000 0.00145 0.00061 0.00206 -3.06376 D15 1.05549 -0.00001 0.00165 0.00060 0.00225 1.05774 D16 3.01022 0.00000 0.00189 0.00064 0.00253 3.01276 D17 1.03404 0.00000 0.00153 0.00047 0.00201 1.03604 D18 -1.12784 -0.00001 0.00173 0.00047 0.00220 -1.12564 D19 -1.08920 -0.00001 0.00023 0.00135 0.00157 -1.08763 D20 3.08668 -0.00001 0.00021 0.00134 0.00155 3.08823 D21 0.99395 -0.00001 0.00024 0.00124 0.00148 0.99543 D22 1.05280 0.00001 0.00002 0.00153 0.00155 1.05434 D23 -1.05451 0.00001 0.00000 0.00152 0.00152 -1.05298 D24 3.13595 0.00001 0.00003 0.00142 0.00145 3.13740 D25 -3.05991 0.00001 -0.00011 0.00145 0.00134 -3.05858 D26 1.11597 0.00001 -0.00012 0.00144 0.00131 1.11728 D27 -0.97676 0.00000 -0.00010 0.00134 0.00124 -0.97552 D28 -2.96105 0.00001 0.00133 -0.00036 0.00097 -2.96008 D29 1.29807 0.00001 0.00125 -0.00034 0.00091 1.29898 D30 -0.89952 0.00000 0.00152 -0.00038 0.00115 -0.89837 D31 -0.82314 0.00000 -0.00516 -0.00317 -0.00832 -0.83146 D32 2.68473 -0.00001 -0.00531 -0.00442 -0.00973 2.67500 D33 1.29943 0.00001 -0.00558 -0.00325 -0.00883 1.29061 D34 -1.47588 0.00000 -0.00574 -0.00450 -0.01024 -1.48611 D35 -2.97069 -0.00002 -0.00490 -0.00326 -0.00817 -2.97885 D36 0.53718 -0.00003 -0.00505 -0.00452 -0.00957 0.52761 D37 1.25004 -0.00002 -0.00548 -0.00366 -0.00914 1.24090 D38 -0.81968 0.00000 -0.00516 -0.00325 -0.00840 -0.82808 D39 -2.94454 -0.00001 -0.00512 -0.00332 -0.00844 -2.95299 D40 -1.52663 -0.00002 -0.00558 -0.00484 -0.01042 -1.53705 D41 2.68684 -0.00001 -0.00526 -0.00443 -0.00969 2.67715 D42 0.56198 -0.00001 -0.00522 -0.00451 -0.00973 0.55225 D43 -1.31472 0.00001 -0.00026 0.00400 0.00374 -1.31098 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.030472 0.001800 NO RMS Displacement 0.006057 0.001200 NO Predicted change in Energy=-8.393094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628344 -1.411210 -1.685550 2 6 0 1.878042 -1.247297 -0.637537 3 1 0 1.870011 -2.208335 -0.124232 4 1 0 2.882045 -0.829697 -0.581557 5 6 0 0.875736 -0.301845 0.012959 6 6 0 -0.538397 -0.907873 -0.093376 7 1 0 -0.515895 -1.864141 0.452717 8 1 0 -0.712216 -1.167697 -1.141422 9 6 0 -1.672467 -0.083762 0.405624 10 1 0 -1.580487 0.383322 1.378697 11 6 0 -3.036549 -0.268603 -0.154259 12 1 0 -3.476453 -1.222481 0.169620 13 1 0 -3.020394 -0.293250 -1.246556 14 1 0 -3.717979 0.519776 0.163596 15 6 0 1.280689 0.003526 1.448141 16 1 0 1.276286 -0.915746 2.034595 17 1 0 0.608902 0.718498 1.915493 18 1 0 2.285388 0.424091 1.467004 19 8 0 0.975105 0.864366 -0.819283 20 8 0 0.288284 1.966392 -0.245829 21 1 0 -0.639799 1.741909 -0.410624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089746 0.000000 3 H 1.769612 1.089560 0.000000 4 H 1.768820 1.088828 1.770311 0.000000 5 C 2.163803 1.523693 2.154555 2.158090 0.000000 6 C 2.735532 2.500100 2.737259 3.455989 1.542190 7 H 3.061877 2.701867 2.478687 3.699432 2.137941 8 H 2.415284 2.640014 2.964035 3.653274 2.145667 9 C 4.126801 3.879190 4.164579 4.719590 2.587486 10 H 4.786079 4.322678 4.569619 5.022769 2.892702 11 C 5.040995 5.034342 5.276153 5.960467 3.915998 12 H 5.434724 5.415047 5.444533 6.414752 4.451254 13 H 4.801387 5.027502 5.370589 5.963957 4.094664 14 H 5.977560 5.922822 6.225036 6.777658 4.669044 15 C 3.455772 2.504285 2.777046 2.716298 1.522165 16 H 3.769471 2.759045 2.585310 3.070850 2.150426 17 H 4.306092 3.463095 3.783811 3.714747 2.175301 18 H 3.706566 2.718191 3.103906 2.474790 2.151360 19 O 2.520990 2.303789 3.274972 2.561793 1.436158 20 O 3.908549 3.606738 4.465982 3.828633 2.357323 21 H 4.088040 3.914890 4.688880 4.364145 2.579380 6 7 8 9 10 6 C 0.000000 7 H 1.101441 0.000000 8 H 1.093674 1.750673 0.000000 9 C 1.488044 2.123589 2.119045 0.000000 10 H 2.218137 2.653655 3.083919 1.083281 0.000000 11 C 2.579366 3.044315 2.680556 1.486053 2.212482 12 H 2.966533 3.042495 3.059875 2.146333 2.763179 13 H 2.804976 3.409947 2.470504 2.142543 3.069696 14 H 3.494847 4.002499 3.685817 2.146382 2.462511 15 C 2.552644 2.776106 3.471206 3.132984 2.887108 16 H 2.796676 2.571712 3.755623 3.469998 3.206078 17 H 2.827884 3.174099 3.827246 2.850959 2.279017 18 H 3.490369 3.756591 4.280573 4.129051 3.867099 19 O 2.440996 3.359437 2.660848 3.067407 3.404933 20 O 2.994669 3.975884 3.409634 2.910681 2.938962 21 H 2.670631 3.710028 3.000853 2.250720 2.435636 11 12 13 14 15 11 C 0.000000 12 H 1.099225 0.000000 13 H 1.092694 1.754142 0.000000 14 H 1.089459 1.758929 1.770923 0.000000 15 C 4.613055 5.076230 5.084169 5.186834 0.000000 16 H 4.879592 5.114758 5.441958 5.523047 1.090417 17 H 4.306687 4.848257 4.918737 4.672315 1.086692 18 H 5.606365 6.131331 6.002442 6.143976 1.089336 19 O 4.221285 5.014901 4.181704 4.807269 2.444511 20 O 4.007256 4.951237 4.129744 4.279073 2.776192 21 H 3.138836 4.143778 3.241587 3.361329 3.188300 16 17 18 19 20 16 H 0.000000 17 H 1.769277 0.000000 18 H 1.770766 1.760234 0.000000 19 O 3.377000 2.763038 2.671664 0.000000 20 O 3.805680 2.516217 3.049740 1.419519 0.000000 21 H 4.088228 2.831509 3.717372 1.882817 0.968962 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.647990 -1.370181 -1.696758 2 6 0 1.894593 -1.217219 -0.646360 3 1 0 1.894539 -2.184681 -0.145201 4 1 0 2.894665 -0.791249 -0.583490 5 6 0 0.882730 -0.289188 0.014345 6 6 0 -0.525661 -0.906657 -0.101914 7 1 0 -0.495277 -1.869485 0.432138 8 1 0 -0.695515 -1.154828 -1.153429 9 6 0 -1.667947 -0.099241 0.405565 10 1 0 -1.581703 0.356364 1.384587 11 6 0 -3.029437 -0.289407 -0.158825 12 1 0 -3.461124 -1.251248 0.152307 13 1 0 -3.011401 -0.300144 -1.251318 14 1 0 -3.718503 0.488679 0.167813 15 6 0 1.282706 0.001748 1.453915 16 1 0 1.285788 -0.924842 2.028748 17 1 0 0.603725 0.704639 1.929130 18 1 0 2.283503 0.431157 1.479709 19 8 0 0.972734 0.888270 -0.802992 20 8 0 0.275032 1.976696 -0.216838 21 1 0 -0.650716 1.745879 -0.385959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7221185 1.4096020 1.2036078 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.2656661918 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.2523034137 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000374 -0.000773 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794526262 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 -0.000006229 -0.000000200 0.000010752 2 6 0.000062795 -0.000010355 -0.000043510 3 1 -0.000000366 -0.000006573 -0.000004167 4 1 -0.000010138 -0.000010916 0.000005530 5 6 -0.000104931 -0.000099282 0.000118376 6 6 0.000095503 0.000044728 -0.000042466 7 1 -0.000020982 -0.000007830 0.000007025 8 1 -0.000003557 -0.000005017 0.000013993 9 6 -0.000024976 -0.000019164 0.000060637 10 1 0.000009427 0.000012039 -0.000007577 11 6 -0.000039930 0.000007058 -0.000018931 12 1 0.000008952 0.000000085 0.000000934 13 1 -0.000001008 0.000002442 0.000005879 14 1 0.000002860 -0.000011064 -0.000009239 15 6 0.000001597 0.000044524 -0.000052983 16 1 0.000005451 0.000003895 0.000007444 17 1 -0.000004750 -0.000000128 0.000011525 18 1 -0.000009721 -0.000001279 0.000002018 19 8 0.000030956 0.000072272 -0.000084569 20 8 -0.000087076 -0.000057447 0.000004286 21 1 0.000096121 0.000042213 0.000015044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118376 RMS 0.000040421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104953 RMS 0.000021242 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.47D-07 DEPred=-8.39D-07 R= 8.90D-01 Trust test= 8.90D-01 RLast= 3.36D-02 DXMaxT set to 2.67D-01 ITU= 0 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00108 0.00310 0.00365 0.00514 0.00807 Eigenvalues --- 0.00970 0.01196 0.02267 0.03804 0.04807 Eigenvalues --- 0.05395 0.05501 0.05585 0.05645 0.05729 Eigenvalues --- 0.06808 0.07059 0.07205 0.07919 0.10194 Eigenvalues --- 0.13392 0.15068 0.15908 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16017 0.16125 Eigenvalues --- 0.16343 0.16538 0.17445 0.18747 0.22243 Eigenvalues --- 0.24976 0.27395 0.28389 0.29523 0.31366 Eigenvalues --- 0.32691 0.32818 0.33010 0.33747 0.33857 Eigenvalues --- 0.34090 0.34125 0.34190 0.34223 0.34296 Eigenvalues --- 0.34410 0.34555 0.35017 0.36296 0.38364 Eigenvalues --- 0.44390 0.56141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.17433580D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97592 0.17627 -0.30212 0.08361 0.06632 Iteration 1 RMS(Cart)= 0.00072335 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00001 -0.00003 0.00000 -0.00003 2.05929 R2 2.05897 0.00000 -0.00004 0.00004 0.00001 2.05898 R3 2.05759 -0.00001 -0.00003 -0.00002 -0.00004 2.05754 R4 2.87936 0.00006 0.00010 0.00004 0.00013 2.87950 R5 2.91432 -0.00003 0.00003 -0.00019 -0.00017 2.91415 R6 2.87647 -0.00002 -0.00003 -0.00006 -0.00009 2.87638 R7 2.71394 0.00008 -0.00007 0.00028 0.00021 2.71416 R8 2.08142 0.00001 -0.00004 0.00005 0.00001 2.08143 R9 2.06675 -0.00001 -0.00004 -0.00001 -0.00005 2.06670 R10 2.81200 0.00004 0.00000 0.00008 0.00008 2.81207 R11 2.04710 0.00000 -0.00002 0.00001 -0.00001 2.04709 R12 2.80823 0.00004 -0.00001 0.00008 0.00008 2.80831 R13 2.07723 0.00000 -0.00004 0.00002 -0.00002 2.07721 R14 2.06489 -0.00001 -0.00004 0.00003 -0.00001 2.06488 R15 2.05878 -0.00001 -0.00003 -0.00002 -0.00005 2.05873 R16 2.06059 0.00000 -0.00004 0.00005 0.00000 2.06059 R17 2.05355 0.00001 -0.00002 0.00001 0.00000 2.05355 R18 2.05855 -0.00001 -0.00003 0.00000 -0.00004 2.05851 R19 2.68250 -0.00001 -0.00001 0.00005 0.00005 2.68255 R20 1.83107 -0.00010 -0.00007 -0.00012 -0.00019 1.83088 A1 1.89516 0.00000 -0.00003 -0.00001 -0.00004 1.89512 A2 1.89486 0.00001 -0.00003 0.00010 0.00007 1.89493 A3 1.93176 -0.00001 0.00002 -0.00011 -0.00009 1.93167 A4 1.89744 0.00000 -0.00004 0.00004 0.00001 1.89744 A5 1.91913 0.00001 0.00001 0.00003 0.00004 1.91917 A6 1.92478 0.00000 0.00006 -0.00005 0.00002 1.92480 A7 1.90702 -0.00001 0.00011 -0.00009 0.00003 1.90704 A8 1.93051 0.00002 0.00008 0.00004 0.00012 1.93063 A9 1.78335 -0.00001 -0.00001 -0.00011 -0.00012 1.78322 A10 1.96903 0.00001 0.00002 0.00009 0.00011 1.96914 A11 1.92047 0.00002 -0.00003 0.00004 0.00001 1.92048 A12 1.94450 -0.00003 -0.00017 0.00002 -0.00016 1.94434 A13 1.86320 0.00000 -0.00002 0.00007 0.00005 1.86325 A14 1.88091 -0.00001 0.00003 -0.00001 0.00002 1.88092 A15 2.04663 0.00006 0.00009 0.00003 0.00013 2.04676 A16 1.84637 0.00000 -0.00001 -0.00001 -0.00002 1.84635 A17 1.90724 -0.00004 -0.00006 -0.00012 -0.00018 1.90706 A18 1.90900 -0.00001 -0.00003 0.00003 0.00000 1.90900 A19 2.06611 0.00001 -0.00001 0.00008 0.00007 2.06618 A20 2.09941 -0.00002 0.00002 -0.00007 -0.00005 2.09936 A21 2.06009 0.00002 0.00000 0.00018 0.00018 2.06027 A22 1.94365 -0.00001 -0.00004 -0.00003 -0.00007 1.94358 A23 1.94535 0.00000 -0.00001 -0.00001 -0.00003 1.94532 A24 1.95434 0.00001 0.00005 0.00004 0.00008 1.95442 A25 1.85551 0.00000 0.00000 -0.00003 -0.00003 1.85548 A26 1.86678 0.00000 0.00000 0.00007 0.00007 1.86685 A27 1.89359 -0.00001 0.00000 -0.00003 -0.00003 1.89357 A28 1.91441 0.00001 -0.00004 0.00007 0.00003 1.91443 A29 1.95306 0.00001 0.00004 0.00001 0.00005 1.95311 A30 1.91681 0.00000 0.00002 -0.00001 0.00001 1.91681 A31 1.89745 -0.00001 0.00000 -0.00005 -0.00005 1.89739 A32 1.89641 -0.00001 0.00000 -0.00004 -0.00004 1.89637 A33 1.88463 0.00000 -0.00001 0.00002 0.00000 1.88463 A34 1.94210 -0.00005 -0.00001 -0.00022 -0.00023 1.94188 A35 1.78735 0.00003 0.00012 -0.00003 0.00010 1.78745 D1 1.03347 0.00000 -0.00005 0.00060 0.00056 1.03403 D2 -3.07203 0.00001 0.00012 0.00068 0.00080 -3.07123 D3 -1.00039 -0.00001 -0.00005 0.00065 0.00060 -0.99979 D4 -1.06037 0.00001 -0.00003 0.00067 0.00064 -1.05972 D5 1.11732 0.00002 0.00014 0.00074 0.00088 1.11820 D6 -3.09423 -0.00001 -0.00003 0.00072 0.00068 -3.09354 D7 3.13058 0.00000 -0.00003 0.00063 0.00060 3.13118 D8 -0.97492 0.00002 0.00014 0.00070 0.00084 -0.97408 D9 1.09672 -0.00001 -0.00003 0.00067 0.00064 1.09736 D10 1.06800 0.00001 -0.00015 0.00047 0.00032 1.06832 D11 -0.90872 0.00001 -0.00014 0.00045 0.00031 -0.90841 D12 -3.07040 0.00000 -0.00019 0.00039 0.00021 -3.07019 D13 -1.08705 -0.00001 -0.00035 0.00042 0.00007 -1.08698 D14 -3.06376 -0.00001 -0.00034 0.00040 0.00006 -3.06370 D15 1.05774 -0.00002 -0.00039 0.00035 -0.00004 1.05770 D16 3.01276 0.00000 -0.00012 0.00031 0.00019 3.01295 D17 1.03604 0.00000 -0.00011 0.00029 0.00018 1.03623 D18 -1.12564 -0.00001 -0.00016 0.00023 0.00008 -1.12556 D19 -1.08763 0.00000 -0.00016 0.00089 0.00073 -1.08690 D20 3.08823 0.00000 -0.00015 0.00089 0.00074 3.08897 D21 0.99543 -0.00001 -0.00017 0.00087 0.00070 0.99612 D22 1.05434 0.00000 0.00007 0.00086 0.00093 1.05528 D23 -1.05298 0.00000 0.00008 0.00087 0.00094 -1.05204 D24 3.13740 0.00000 0.00006 0.00085 0.00090 3.13830 D25 -3.05858 0.00001 -0.00009 0.00099 0.00090 -3.05767 D26 1.11728 0.00001 -0.00008 0.00100 0.00092 1.11820 D27 -0.97552 0.00001 -0.00010 0.00098 0.00087 -0.97465 D28 -2.96008 0.00001 0.00055 0.00042 0.00097 -2.95911 D29 1.29898 0.00002 0.00044 0.00056 0.00100 1.29998 D30 -0.89837 0.00002 0.00056 0.00041 0.00097 -0.89741 D31 -0.83146 0.00000 0.00005 -0.00025 -0.00020 -0.83167 D32 2.67500 0.00000 0.00002 -0.00089 -0.00086 2.67414 D33 1.29061 0.00002 0.00003 -0.00022 -0.00019 1.29041 D34 -1.48611 0.00001 0.00001 -0.00086 -0.00085 -1.48697 D35 -2.97885 -0.00001 -0.00004 -0.00029 -0.00032 -2.97917 D36 0.52761 -0.00001 -0.00006 -0.00092 -0.00098 0.52663 D37 1.24090 0.00000 0.00001 -0.00069 -0.00067 1.24023 D38 -0.82808 0.00000 0.00005 -0.00062 -0.00057 -0.82866 D39 -2.95299 0.00000 0.00002 -0.00060 -0.00058 -2.95356 D40 -1.53705 -0.00001 -0.00001 -0.00130 -0.00131 -1.53836 D41 2.67715 0.00000 0.00003 -0.00123 -0.00121 2.67594 D42 0.55225 0.00000 0.00000 -0.00122 -0.00121 0.55103 D43 -1.31098 -0.00002 -0.00054 -0.00159 -0.00213 -1.31311 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002731 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-1.326810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628204 -1.411021 -1.685694 2 6 0 1.877866 -1.247513 -0.637625 3 1 0 1.869604 -2.208747 -0.124683 4 1 0 2.881911 -0.830115 -0.581367 5 6 0 0.875562 -0.302067 0.013050 6 6 0 -0.538471 -0.908171 -0.092905 7 1 0 -0.515917 -1.864250 0.453530 8 1 0 -0.712404 -1.168384 -1.140811 9 6 0 -1.672666 -0.084107 0.406010 10 1 0 -1.580822 0.383111 1.379025 11 6 0 -3.036566 -0.268625 -0.154530 12 1 0 -3.476342 -1.222912 0.168276 13 1 0 -3.020003 -0.292261 -1.246837 14 1 0 -3.718264 0.519309 0.163766 15 6 0 1.280822 0.003812 1.447985 16 1 0 1.277524 -0.915393 2.034557 17 1 0 0.608596 0.718196 1.915600 18 1 0 2.285134 0.425271 1.466394 19 8 0 0.974726 0.864081 -0.819499 20 8 0 0.288950 1.966372 -0.245242 21 1 0 -0.639248 1.743354 -0.410781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089731 0.000000 3 H 1.769575 1.089563 0.000000 4 H 1.768833 1.088804 1.770297 0.000000 5 C 2.163788 1.523765 2.154650 2.158148 0.000000 6 C 2.735748 2.500112 2.737030 3.455967 1.542102 7 H 3.062507 2.702069 2.478652 3.699416 2.137908 8 H 2.415412 2.639877 2.963382 3.653287 2.145585 9 C 4.126945 3.879300 4.164542 4.719705 2.587545 10 H 4.786362 4.323001 4.569935 5.023051 2.892954 11 C 5.040795 5.034207 5.275933 5.960355 3.915858 12 H 5.434058 5.414575 5.443972 6.414331 4.450968 13 H 4.801047 5.027202 5.370326 5.963617 4.094244 14 H 5.977574 5.922884 6.224930 6.777793 4.669112 15 C 3.455773 2.504405 2.777655 2.716098 1.522116 16 H 3.769468 2.758853 2.585661 3.069917 2.150403 17 H 4.306098 3.463238 3.784163 3.714845 2.175295 18 H 3.706640 2.718634 3.105196 2.474967 2.151308 19 O 2.520598 2.303816 3.275034 2.562101 1.436270 20 O 3.908361 3.606616 4.465940 3.828416 2.357254 21 H 4.088622 3.915687 4.689914 4.364677 2.580316 6 7 8 9 10 6 C 0.000000 7 H 1.101447 0.000000 8 H 1.093650 1.750644 0.000000 9 C 1.488084 2.123496 2.119060 0.000000 10 H 2.218216 2.653525 3.083969 1.083276 0.000000 11 C 2.579398 3.044573 2.680307 1.486094 2.212632 12 H 2.966203 3.042499 3.058764 2.146309 2.763733 13 H 2.805157 3.410695 2.470597 2.142557 3.069613 14 H 3.494947 4.002542 3.685841 2.146453 2.462532 15 C 2.552622 2.776124 3.471146 3.133134 2.887495 16 H 2.797139 2.572238 3.755899 3.470853 3.207176 17 H 2.827530 3.173516 3.826993 2.850738 2.278979 18 H 3.490305 3.756818 4.280477 4.128930 3.867173 19 O 2.441021 3.359525 2.660933 3.067510 3.405241 20 O 2.995134 3.976148 3.410491 2.911448 2.939559 21 H 2.672412 3.711745 3.002752 2.252713 2.437259 11 12 13 14 15 11 C 0.000000 12 H 1.099214 0.000000 13 H 1.092689 1.754110 0.000000 14 H 1.089433 1.758943 1.770880 0.000000 15 C 4.613254 5.076723 5.083977 5.187081 0.000000 16 H 4.880756 5.116328 5.442847 5.524140 1.090420 17 H 4.306560 4.848480 4.918207 4.672279 1.086690 18 H 5.606191 6.131576 6.001746 6.143815 1.089316 19 O 4.220861 5.014304 4.180622 4.807268 2.444431 20 O 4.007804 4.951762 4.129622 4.280074 2.775332 21 H 3.140200 4.145256 3.242023 3.362845 3.188681 16 17 18 19 20 16 H 0.000000 17 H 1.769245 0.000000 18 H 1.770725 1.760219 0.000000 19 O 3.376959 2.763350 2.671148 0.000000 20 O 3.805172 2.515821 3.047859 1.419544 0.000000 21 H 4.089331 2.831980 3.716603 1.882839 0.968860 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.647657 -1.370715 -1.696502 2 6 0 1.894267 -1.217805 -0.646114 3 1 0 1.893878 -2.185276 -0.144967 4 1 0 2.894434 -0.792136 -0.583145 5 6 0 0.882531 -0.289417 0.014450 6 6 0 -0.525837 -0.906839 -0.101176 7 1 0 -0.495508 -1.869289 0.433573 8 1 0 -0.695852 -1.155766 -1.152461 9 6 0 -1.668140 -0.099146 0.405945 10 1 0 -1.581958 0.356941 1.384741 11 6 0 -3.029484 -0.289022 -0.159001 12 1 0 -3.461147 -1.251092 0.151414 13 1 0 -3.011072 -0.299147 -1.251488 14 1 0 -3.718714 0.488813 0.167800 15 6 0 1.282873 0.002512 1.453665 16 1 0 1.286960 -0.923791 2.028957 17 1 0 0.603553 0.705065 1.928891 18 1 0 2.283328 0.432706 1.478837 19 8 0 0.972456 0.887669 -0.803630 20 8 0 0.275938 1.976658 -0.217053 21 1 0 -0.649968 1.747365 -0.386797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7218792 1.4096009 1.2035826 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.2589248949 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.2455626946 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 -0.000020 0.000076 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794526470 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 -0.000004303 -0.000000364 0.000000022 2 6 0.000026864 -0.000005445 -0.000007536 3 1 -0.000001834 -0.000004361 -0.000000744 4 1 0.000001333 -0.000003584 0.000001886 5 6 -0.000047736 -0.000071361 0.000057594 6 6 0.000042551 0.000032766 -0.000010767 7 1 -0.000007911 -0.000009410 0.000002169 8 1 -0.000006523 -0.000004706 0.000000234 9 6 -0.000011178 0.000000450 0.000023621 10 1 0.000004914 0.000009226 -0.000009506 11 6 -0.000004858 -0.000003813 -0.000001177 12 1 -0.000001466 -0.000003490 0.000000665 13 1 0.000000815 0.000000744 -0.000001968 14 1 -0.000002701 -0.000000189 -0.000000211 15 6 0.000000723 0.000019867 -0.000025885 16 1 0.000002875 -0.000000711 0.000002491 17 1 -0.000002141 -0.000001146 0.000007904 18 1 0.000001598 0.000003819 0.000000334 19 8 -0.000007035 0.000063988 -0.000027310 20 8 -0.000023782 -0.000023325 -0.000016583 21 1 0.000039797 0.000001043 0.000004766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071361 RMS 0.000019830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055055 RMS 0.000009404 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.08D-07 DEPred=-1.33D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.25D-03 DXMaxT set to 2.67D-01 ITU= 0 0 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00106 0.00297 0.00339 0.00505 0.00781 Eigenvalues --- 0.00981 0.01405 0.02271 0.03797 0.04511 Eigenvalues --- 0.05377 0.05494 0.05575 0.05637 0.05727 Eigenvalues --- 0.06841 0.07058 0.07201 0.07900 0.09990 Eigenvalues --- 0.13440 0.15062 0.15772 0.15955 0.15998 Eigenvalues --- 0.16000 0.16000 0.16007 0.16026 0.16152 Eigenvalues --- 0.16349 0.16637 0.18019 0.18695 0.21853 Eigenvalues --- 0.24011 0.27042 0.28582 0.29557 0.31265 Eigenvalues --- 0.32627 0.32830 0.33006 0.33755 0.33805 Eigenvalues --- 0.33961 0.34126 0.34172 0.34201 0.34233 Eigenvalues --- 0.34318 0.34586 0.34978 0.35943 0.39909 Eigenvalues --- 0.43280 0.52502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.82869887D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43505 -0.30929 -0.32724 0.19640 0.00508 Iteration 1 RMS(Cart)= 0.00050524 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00000 -0.00001 0.00001 0.00000 2.05929 R2 2.05898 0.00000 0.00001 0.00000 0.00001 2.05899 R3 2.05754 0.00000 -0.00002 0.00001 -0.00001 2.05753 R4 2.87950 0.00003 0.00010 0.00001 0.00011 2.87961 R5 2.91415 -0.00002 -0.00007 -0.00008 -0.00016 2.91400 R6 2.87638 -0.00001 -0.00001 -0.00006 -0.00008 2.87630 R7 2.71416 0.00006 0.00017 0.00007 0.00024 2.71440 R8 2.08143 0.00001 0.00002 0.00001 0.00003 2.08146 R9 2.06670 0.00000 -0.00002 0.00002 0.00000 2.06670 R10 2.81207 0.00002 0.00006 0.00000 0.00007 2.81214 R11 2.04709 0.00000 0.00000 -0.00002 -0.00002 2.04707 R12 2.80831 0.00001 0.00007 -0.00003 0.00003 2.80834 R13 2.07721 0.00000 0.00000 0.00001 0.00000 2.07722 R14 2.06488 0.00000 0.00000 0.00001 0.00001 2.06489 R15 2.05873 0.00000 -0.00002 0.00001 -0.00001 2.05872 R16 2.06059 0.00000 0.00001 0.00000 0.00001 2.06061 R17 2.05355 0.00000 -0.00001 0.00002 0.00001 2.05356 R18 2.05851 0.00000 -0.00002 0.00002 0.00000 2.05851 R19 2.68255 -0.00003 0.00000 -0.00003 -0.00003 2.68252 R20 1.83088 -0.00004 -0.00014 0.00003 -0.00011 1.83077 A1 1.89512 0.00000 -0.00004 0.00001 -0.00003 1.89509 A2 1.89493 0.00000 0.00004 0.00001 0.00005 1.89497 A3 1.93167 -0.00001 -0.00005 -0.00006 -0.00010 1.93157 A4 1.89744 0.00000 0.00000 0.00002 0.00002 1.89746 A5 1.91917 0.00000 0.00003 0.00000 0.00003 1.91920 A6 1.92480 0.00000 0.00002 0.00002 0.00004 1.92483 A7 1.90704 0.00000 0.00000 0.00010 0.00009 1.90714 A8 1.93063 0.00000 0.00002 0.00003 0.00005 1.93068 A9 1.78322 0.00000 -0.00010 0.00004 -0.00006 1.78316 A10 1.96914 0.00001 0.00007 0.00004 0.00011 1.96925 A11 1.92048 0.00000 0.00000 -0.00008 -0.00008 1.92040 A12 1.94434 0.00000 -0.00001 -0.00012 -0.00013 1.94421 A13 1.86325 0.00000 0.00005 0.00000 0.00005 1.86329 A14 1.88092 0.00000 0.00001 0.00006 0.00007 1.88099 A15 2.04676 0.00001 0.00010 0.00000 0.00009 2.04685 A16 1.84635 0.00000 -0.00004 -0.00003 -0.00006 1.84629 A17 1.90706 -0.00001 -0.00011 0.00001 -0.00010 1.90696 A18 1.90900 -0.00001 -0.00001 -0.00004 -0.00006 1.90894 A19 2.06618 0.00000 0.00005 0.00003 0.00008 2.06626 A20 2.09936 -0.00001 -0.00002 -0.00005 -0.00007 2.09929 A21 2.06027 0.00001 0.00010 0.00003 0.00013 2.06041 A22 1.94358 0.00000 -0.00004 0.00005 0.00000 1.94358 A23 1.94532 0.00000 -0.00001 -0.00004 -0.00005 1.94527 A24 1.95442 0.00000 0.00006 -0.00002 0.00004 1.95446 A25 1.85548 0.00000 -0.00002 0.00001 -0.00001 1.85547 A26 1.86685 0.00000 0.00002 0.00001 0.00003 1.86688 A27 1.89357 0.00000 -0.00002 0.00001 -0.00001 1.89355 A28 1.91443 0.00000 0.00003 -0.00007 -0.00004 1.91439 A29 1.95311 0.00001 0.00003 0.00007 0.00010 1.95322 A30 1.91681 0.00000 0.00002 0.00000 0.00001 1.91683 A31 1.89739 -0.00001 -0.00004 -0.00002 -0.00006 1.89733 A32 1.89637 0.00000 -0.00004 0.00001 -0.00003 1.89634 A33 1.88463 0.00000 0.00000 0.00002 0.00001 1.88464 A34 1.94188 -0.00001 -0.00008 0.00002 -0.00006 1.94182 A35 1.78745 -0.00001 -0.00006 0.00003 -0.00003 1.78742 D1 1.03403 0.00000 0.00033 0.00035 0.00068 1.03471 D2 -3.07123 0.00000 0.00044 0.00048 0.00092 -3.07031 D3 -0.99979 0.00000 0.00038 0.00037 0.00076 -0.99903 D4 -1.05972 0.00000 0.00039 0.00037 0.00076 -1.05897 D5 1.11820 0.00001 0.00049 0.00051 0.00100 1.11920 D6 -3.09354 0.00000 0.00044 0.00040 0.00084 -3.09270 D7 3.13118 0.00000 0.00036 0.00034 0.00070 3.13188 D8 -0.97408 0.00001 0.00046 0.00048 0.00094 -0.97314 D9 1.09736 0.00000 0.00041 0.00037 0.00078 1.09814 D10 1.06832 0.00000 0.00007 0.00013 0.00020 1.06852 D11 -0.90841 0.00000 0.00009 0.00013 0.00022 -0.90819 D12 -3.07019 0.00000 0.00003 0.00014 0.00017 -3.07003 D13 -1.08698 0.00000 0.00000 -0.00001 -0.00001 -1.08699 D14 -3.06370 0.00000 0.00001 0.00000 0.00001 -3.06370 D15 1.05770 0.00000 -0.00005 0.00000 -0.00005 1.05765 D16 3.01295 0.00000 -0.00005 0.00018 0.00013 3.01308 D17 1.03623 0.00000 -0.00003 0.00018 0.00015 1.03637 D18 -1.12556 0.00000 -0.00009 0.00019 0.00010 -1.12546 D19 -1.08690 0.00000 0.00049 0.00047 0.00096 -1.08594 D20 3.08897 0.00000 0.00050 0.00050 0.00100 3.08997 D21 0.99612 0.00000 0.00047 0.00044 0.00091 0.99703 D22 1.05528 0.00001 0.00056 0.00064 0.00120 1.05648 D23 -1.05204 0.00001 0.00056 0.00067 0.00124 -1.05080 D24 3.13830 0.00000 0.00054 0.00061 0.00115 3.13945 D25 -3.05767 0.00000 0.00061 0.00048 0.00109 -3.05659 D26 1.11820 0.00000 0.00061 0.00051 0.00112 1.11932 D27 -0.97465 0.00000 0.00058 0.00045 0.00103 -0.97362 D28 -2.95911 0.00000 0.00016 0.00010 0.00026 -2.95885 D29 1.29998 0.00000 0.00021 0.00000 0.00022 1.30020 D30 -0.89741 0.00000 0.00013 0.00010 0.00022 -0.89718 D31 -0.83167 0.00000 0.00006 0.00026 0.00032 -0.83135 D32 2.67414 0.00000 -0.00035 0.00023 -0.00012 2.67401 D33 1.29041 0.00001 0.00010 0.00026 0.00036 1.29078 D34 -1.48697 0.00001 -0.00031 0.00023 -0.00008 -1.48705 D35 -2.97917 0.00000 -0.00001 0.00021 0.00020 -2.97897 D36 0.52663 0.00000 -0.00042 0.00018 -0.00024 0.52639 D37 1.24023 0.00000 -0.00016 -0.00031 -0.00048 1.23975 D38 -0.82866 0.00000 -0.00011 -0.00032 -0.00043 -0.82909 D39 -2.95356 0.00000 -0.00012 -0.00028 -0.00041 -2.95397 D40 -1.53836 0.00000 -0.00056 -0.00034 -0.00091 -1.53926 D41 2.67594 0.00000 -0.00051 -0.00035 -0.00086 2.67508 D42 0.55103 0.00000 -0.00052 -0.00031 -0.00084 0.55020 D43 -1.31311 0.00001 -0.00018 0.00023 0.00005 -1.31305 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-4.311608D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628425 -1.410585 -1.685855 2 6 0 1.877822 -1.247686 -0.637631 3 1 0 1.869065 -2.209191 -0.125194 4 1 0 2.881974 -0.830634 -0.580807 5 6 0 0.875494 -0.302221 0.013118 6 6 0 -0.538514 -0.908196 -0.092704 7 1 0 -0.516082 -1.864194 0.453908 8 1 0 -0.712539 -1.168635 -1.140537 9 6 0 -1.672747 -0.084044 0.406082 10 1 0 -1.580874 0.383592 1.378880 11 6 0 -3.036585 -0.268621 -0.154637 12 1 0 -3.476205 -1.223114 0.167780 13 1 0 -3.019874 -0.291886 -1.246955 14 1 0 -3.718468 0.519081 0.163818 15 6 0 1.280923 0.003961 1.447897 16 1 0 1.278774 -0.915320 2.034368 17 1 0 0.608153 0.717580 1.915911 18 1 0 2.284822 0.426413 1.466009 19 8 0 0.974597 0.863953 -0.819622 20 8 0 0.289121 1.966322 -0.245197 21 1 0 -0.639087 1.743367 -0.410412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089729 0.000000 3 H 1.769559 1.089568 0.000000 4 H 1.768859 1.088799 1.770307 0.000000 5 C 2.163766 1.523823 2.154727 2.158223 0.000000 6 C 2.736083 2.500176 2.736801 3.456010 1.542020 7 H 3.063211 2.702279 2.478569 3.699414 2.137882 8 H 2.415787 2.639912 2.962829 3.653501 2.145564 9 C 4.127184 3.879425 4.164485 4.719834 2.587577 10 H 4.786572 4.323188 4.570212 5.023119 2.892990 11 C 5.040935 5.034207 5.275611 5.960438 3.915818 12 H 5.434000 5.414323 5.443353 6.414115 4.450759 13 H 4.801126 5.027152 5.369928 5.963709 4.094116 14 H 5.977806 5.923027 6.224750 6.778055 4.669233 15 C 3.455735 2.504463 2.778232 2.715797 1.522075 16 H 3.769297 2.758423 2.585779 3.068641 2.150343 17 H 4.306130 3.463366 3.784441 3.714946 2.175336 18 H 3.706706 2.719110 3.106637 2.475119 2.151280 19 O 2.520194 2.303900 3.275136 2.562567 1.436398 20 O 3.908035 3.606636 4.466042 3.828640 2.357297 21 H 4.088494 3.915720 4.689871 4.364905 2.580265 6 7 8 9 10 6 C 0.000000 7 H 1.101463 0.000000 8 H 1.093648 1.750615 0.000000 9 C 1.488119 2.123463 2.119049 0.000000 10 H 2.218285 2.653657 3.083971 1.083263 0.000000 11 C 2.579389 3.044522 2.680151 1.486112 2.212725 12 H 2.965983 3.042233 3.058187 2.146329 2.764154 13 H 2.805224 3.410874 2.470589 2.142541 3.069528 14 H 3.495000 4.002428 3.685829 2.146492 2.462528 15 C 2.552614 2.776192 3.471148 3.133256 2.887692 16 H 2.797682 2.572882 3.756264 3.471860 3.208492 17 H 2.827106 3.172839 3.826736 2.850384 2.278549 18 H 3.490272 3.757165 4.280472 4.128725 3.866915 19 O 2.440989 3.359581 2.660983 3.067487 3.405082 20 O 2.995178 3.976173 3.410706 2.911545 2.939309 21 H 2.672422 3.711695 3.003038 2.252676 2.436702 11 12 13 14 15 11 C 0.000000 12 H 1.099216 0.000000 13 H 1.092693 1.754108 0.000000 14 H 1.089428 1.758962 1.770870 0.000000 15 C 4.613382 5.076878 5.083957 5.187304 0.000000 16 H 4.881832 5.117491 5.443723 5.525296 1.090427 17 H 4.306260 4.848117 4.917858 4.672139 1.086696 18 H 5.605974 6.131540 6.001328 6.143597 1.089315 19 O 4.220723 5.014025 4.180237 4.807385 2.444395 20 O 4.007929 4.951842 4.129464 4.280487 2.775085 21 H 3.140304 4.145305 3.241945 3.363213 3.188305 16 17 18 19 20 16 H 0.000000 17 H 1.769216 0.000000 18 H 1.770710 1.760230 0.000000 19 O 3.376920 2.763846 2.670626 0.000000 20 O 3.805219 2.516252 3.046698 1.419527 0.000000 21 H 4.089469 2.831895 3.715451 1.882763 0.968802 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.647860 -1.370454 -1.696511 2 6 0 1.894228 -1.218020 -0.645998 3 1 0 1.893361 -2.185696 -0.145237 4 1 0 2.894503 -0.792689 -0.582540 5 6 0 0.882473 -0.289535 0.014536 6 6 0 -0.525869 -0.906854 -0.100852 7 1 0 -0.495648 -1.869156 0.434200 8 1 0 -0.695992 -1.156145 -1.152032 9 6 0 -1.668207 -0.099013 0.406056 10 1 0 -1.581985 0.357622 1.384580 11 6 0 -3.029497 -0.289026 -0.159022 12 1 0 -3.460991 -1.251259 0.151134 13 1 0 -3.010960 -0.298920 -1.251513 14 1 0 -3.718909 0.488611 0.167847 15 6 0 1.283005 0.002888 1.453555 16 1 0 1.288257 -0.923405 2.028866 17 1 0 0.603150 0.704723 1.929090 18 1 0 2.283036 0.434085 1.478368 19 8 0 0.972315 0.887474 -0.803887 20 8 0 0.276101 1.976613 -0.217270 21 1 0 -0.649819 1.747351 -0.386644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7218496 1.4095902 1.2035688 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.2569230809 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.2435609744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000013 0.000007 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794526535 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 1 -0.000001052 -0.000000825 -0.000001588 2 6 -0.000005527 0.000003812 0.000008449 3 1 -0.000001473 0.000000090 0.000001775 4 1 0.000000953 -0.000000112 -0.000000813 5 6 0.000000823 -0.000010406 0.000000275 6 6 0.000002982 0.000003349 0.000007557 7 1 -0.000002476 -0.000003871 -0.000000133 8 1 -0.000000613 -0.000002109 -0.000002533 9 6 -0.000000833 0.000003181 -0.000002402 10 1 -0.000000517 0.000004656 -0.000002183 11 6 0.000005665 -0.000004894 0.000005977 12 1 -0.000000843 -0.000000984 0.000000074 13 1 -0.000000631 -0.000000724 -0.000001746 14 1 -0.000001417 0.000000918 0.000001947 15 6 0.000000265 0.000000451 0.000001237 16 1 0.000000773 0.000000144 0.000002598 17 1 0.000003067 0.000000359 0.000001669 18 1 0.000000293 0.000003034 -0.000003268 19 8 -0.000007241 0.000015688 -0.000004067 20 8 0.000021662 -0.000006246 -0.000006232 21 1 -0.000013860 -0.000005513 -0.000006593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021662 RMS 0.000005138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015383 RMS 0.000003360 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -6.50D-08 DEPred=-4.31D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 4.53D-03 DXMaxT set to 2.67D-01 ITU= 0 0 0 1 1 0 1 0 0 -1 1 0 Eigenvalues --- 0.00101 0.00256 0.00325 0.00513 0.00736 Eigenvalues --- 0.01004 0.01334 0.02305 0.03828 0.04580 Eigenvalues --- 0.05353 0.05502 0.05582 0.05631 0.05723 Eigenvalues --- 0.06945 0.07055 0.07206 0.07941 0.09937 Eigenvalues --- 0.13428 0.15086 0.15626 0.15945 0.15998 Eigenvalues --- 0.16000 0.16006 0.16016 0.16073 0.16177 Eigenvalues --- 0.16372 0.16613 0.17999 0.18664 0.21672 Eigenvalues --- 0.24229 0.28164 0.28782 0.29619 0.31447 Eigenvalues --- 0.32558 0.32831 0.33029 0.33747 0.33889 Eigenvalues --- 0.34044 0.34138 0.34183 0.34217 0.34268 Eigenvalues --- 0.34321 0.34603 0.34935 0.36171 0.38598 Eigenvalues --- 0.43175 0.56618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.17544346D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09961 -0.06560 -0.03619 -0.01803 0.02022 Iteration 1 RMS(Cart)= 0.00019302 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R2 2.05899 0.00000 0.00000 -0.00001 0.00000 2.05898 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.87961 -0.00001 0.00002 -0.00003 -0.00001 2.87960 R5 2.91400 0.00000 -0.00003 0.00000 -0.00003 2.91396 R6 2.87630 0.00001 -0.00001 0.00001 0.00000 2.87631 R7 2.71440 0.00001 0.00004 0.00001 0.00006 2.71445 R8 2.08146 0.00000 0.00001 0.00000 0.00001 2.08147 R9 2.06670 0.00000 0.00000 0.00001 0.00001 2.06670 R10 2.81214 0.00000 0.00001 0.00000 0.00001 2.81215 R11 2.04707 0.00000 0.00000 0.00000 -0.00001 2.04707 R12 2.80834 0.00000 0.00001 -0.00001 0.00000 2.80834 R13 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 R14 2.06489 0.00000 0.00000 0.00001 0.00001 2.06490 R15 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R16 2.06061 0.00000 0.00000 0.00000 0.00001 2.06062 R17 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R18 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.68252 -0.00002 -0.00001 -0.00004 -0.00005 2.68247 R20 1.83077 0.00002 -0.00002 0.00003 0.00000 1.83077 A1 1.89509 0.00000 0.00000 0.00001 0.00000 1.89509 A2 1.89497 0.00000 0.00001 -0.00001 0.00000 1.89497 A3 1.93157 0.00000 -0.00001 -0.00001 -0.00002 1.93154 A4 1.89746 0.00000 0.00000 0.00001 0.00001 1.89747 A5 1.91920 0.00000 0.00000 -0.00001 0.00000 1.91920 A6 1.92483 0.00000 0.00000 0.00001 0.00002 1.92485 A7 1.90714 0.00000 0.00001 0.00000 0.00001 1.90715 A8 1.93068 0.00000 0.00001 -0.00002 -0.00001 1.93066 A9 1.78316 0.00000 -0.00002 -0.00003 -0.00004 1.78312 A10 1.96925 0.00000 0.00002 0.00002 0.00004 1.96929 A11 1.92040 0.00000 -0.00001 0.00000 0.00000 1.92040 A12 1.94421 0.00000 -0.00002 0.00002 0.00000 1.94421 A13 1.86329 0.00000 0.00001 0.00002 0.00003 1.86332 A14 1.88099 0.00000 0.00001 -0.00001 0.00000 1.88099 A15 2.04685 0.00000 0.00002 0.00002 0.00004 2.04690 A16 1.84629 0.00000 -0.00002 -0.00002 -0.00004 1.84626 A17 1.90696 0.00000 -0.00002 0.00001 -0.00001 1.90694 A18 1.90894 0.00000 -0.00001 -0.00002 -0.00003 1.90892 A19 2.06626 0.00000 0.00001 0.00001 0.00002 2.06628 A20 2.09929 -0.00001 -0.00001 -0.00003 -0.00004 2.09924 A21 2.06041 0.00000 0.00002 -0.00001 0.00001 2.06041 A22 1.94358 0.00000 0.00000 0.00001 0.00001 1.94360 A23 1.94527 0.00000 0.00000 0.00000 -0.00001 1.94527 A24 1.95446 0.00000 0.00000 0.00000 0.00000 1.95446 A25 1.85547 0.00000 0.00000 -0.00001 -0.00001 1.85546 A26 1.86688 0.00000 0.00000 0.00000 0.00000 1.86689 A27 1.89355 0.00000 0.00000 0.00000 0.00000 1.89355 A28 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A29 1.95322 0.00001 0.00001 0.00004 0.00006 1.95327 A30 1.91683 0.00000 0.00000 -0.00003 -0.00002 1.91680 A31 1.89733 0.00000 -0.00001 -0.00001 -0.00002 1.89731 A32 1.89634 0.00000 -0.00001 0.00000 0.00000 1.89633 A33 1.88464 0.00000 0.00000 -0.00001 -0.00001 1.88463 A34 1.94182 0.00000 -0.00002 0.00000 -0.00002 1.94180 A35 1.78742 0.00000 -0.00001 -0.00002 -0.00002 1.78739 D1 1.03471 0.00000 0.00008 0.00011 0.00019 1.03489 D2 -3.07031 0.00000 0.00011 0.00012 0.00024 -3.07008 D3 -0.99903 0.00000 0.00009 0.00012 0.00021 -0.99882 D4 -1.05897 0.00000 0.00009 0.00011 0.00020 -1.05876 D5 1.11920 0.00000 0.00012 0.00013 0.00025 1.11945 D6 -3.09270 0.00000 0.00010 0.00013 0.00023 -3.09248 D7 3.13188 0.00000 0.00008 0.00010 0.00018 3.13206 D8 -0.97314 0.00000 0.00012 0.00012 0.00023 -0.97291 D9 1.09814 0.00000 0.00009 0.00011 0.00021 1.09835 D10 1.06852 0.00000 -0.00001 0.00009 0.00008 1.06860 D11 -0.90819 0.00000 0.00000 0.00011 0.00011 -0.90808 D12 -3.07003 0.00000 -0.00001 0.00013 0.00011 -3.06991 D13 -1.08699 0.00000 -0.00004 0.00010 0.00006 -1.08693 D14 -3.06370 0.00000 -0.00003 0.00012 0.00009 -3.06361 D15 1.05765 0.00000 -0.00004 0.00013 0.00009 1.05775 D16 3.01308 0.00000 -0.00003 0.00006 0.00003 3.01311 D17 1.03637 0.00000 -0.00002 0.00008 0.00006 1.03643 D18 -1.12546 0.00000 -0.00003 0.00009 0.00006 -1.12540 D19 -1.08594 0.00000 0.00012 0.00015 0.00027 -1.08567 D20 3.08997 0.00000 0.00012 0.00014 0.00026 3.09023 D21 0.99703 0.00000 0.00011 0.00014 0.00025 0.99728 D22 1.05648 0.00000 0.00014 0.00015 0.00030 1.05678 D23 -1.05080 0.00000 0.00015 0.00014 0.00029 -1.05051 D24 3.13945 0.00000 0.00014 0.00014 0.00028 3.13973 D25 -3.05659 0.00000 0.00014 0.00019 0.00033 -3.05626 D26 1.11932 0.00000 0.00014 0.00017 0.00032 1.11964 D27 -0.97362 0.00000 0.00013 0.00017 0.00031 -0.97331 D28 -2.95885 0.00000 0.00002 0.00001 0.00002 -2.95883 D29 1.30020 0.00000 0.00002 0.00002 0.00004 1.30024 D30 -0.89718 0.00000 0.00001 -0.00002 -0.00001 -0.89720 D31 -0.83135 0.00000 0.00016 0.00005 0.00021 -0.83114 D32 2.67401 0.00000 0.00010 0.00013 0.00024 2.67425 D33 1.29078 0.00000 0.00018 0.00009 0.00027 1.29104 D34 -1.48705 0.00000 0.00012 0.00017 0.00029 -1.48675 D35 -2.97897 0.00000 0.00014 0.00006 0.00020 -2.97877 D36 0.52639 0.00000 0.00008 0.00014 0.00023 0.52662 D37 1.23975 0.00000 0.00008 -0.00034 -0.00026 1.23949 D38 -0.82909 0.00000 0.00007 -0.00033 -0.00025 -0.82934 D39 -2.95397 0.00000 0.00008 -0.00032 -0.00025 -2.95422 D40 -1.53926 0.00000 0.00002 -0.00025 -0.00023 -1.53950 D41 2.67508 0.00000 0.00002 -0.00024 -0.00023 2.67485 D42 0.55020 0.00000 0.00002 -0.00024 -0.00022 0.54998 D43 -1.31305 0.00000 -0.00005 -0.00024 -0.00029 -1.31334 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-5.350896D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5238 -DE/DX = 0.0 ! ! R5 R(5,6) 1.542 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5221 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4364 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1015 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0936 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4881 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4861 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0992 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0927 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0867 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4195 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9688 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5809 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.574 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6707 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7164 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.962 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2849 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.271 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6195 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.1676 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.8298 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.0309 -DE/DX = 0.0 ! ! A12 A(15,5,19) 111.3951 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.7589 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.773 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.2761 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.7847 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2607 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3745 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.3878 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.2803 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.0525 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.3592 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.456 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9821 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3105 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.9645 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.4925 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.6866 -DE/DX = 0.0 ! ! A29 A(5,15,17) 111.9112 -DE/DX = 0.0 ! ! A30 A(5,15,18) 109.8261 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.7092 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.652 -DE/DX = 0.0 ! ! A33 A(17,15,18) 107.982 -DE/DX = 0.0 ! ! A34 A(5,19,20) 111.2579 -DE/DX = 0.0 ! ! A35 A(19,20,21) 102.4115 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 59.2843 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -175.916 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -57.2403 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -60.6742 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 64.1255 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -177.1989 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.4435 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -55.7568 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 62.9189 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 61.2215 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -52.0355 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -175.8996 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.2798 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.5368 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 60.599 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 172.6369 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 59.3799 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -64.4842 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.2196 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 177.0423 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.1258 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 60.5318 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.2063 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.8771 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -175.1295 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.1323 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.7842 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -169.5296 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 74.496 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -51.4048 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -47.6328 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 153.2096 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 73.956 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -85.2016 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -170.6826 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 30.1599 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 71.0326 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -47.5034 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -169.25 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -88.1934 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 153.2707 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 31.524 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -75.2324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628425 -1.410585 -1.685855 2 6 0 1.877822 -1.247686 -0.637631 3 1 0 1.869065 -2.209191 -0.125194 4 1 0 2.881974 -0.830634 -0.580807 5 6 0 0.875494 -0.302221 0.013118 6 6 0 -0.538514 -0.908196 -0.092704 7 1 0 -0.516082 -1.864194 0.453908 8 1 0 -0.712539 -1.168635 -1.140537 9 6 0 -1.672747 -0.084044 0.406082 10 1 0 -1.580874 0.383592 1.378880 11 6 0 -3.036585 -0.268621 -0.154637 12 1 0 -3.476205 -1.223114 0.167780 13 1 0 -3.019874 -0.291886 -1.246955 14 1 0 -3.718468 0.519081 0.163818 15 6 0 1.280923 0.003961 1.447897 16 1 0 1.278774 -0.915320 2.034368 17 1 0 0.608153 0.717580 1.915911 18 1 0 2.284822 0.426413 1.466009 19 8 0 0.974597 0.863953 -0.819622 20 8 0 0.289121 1.966322 -0.245197 21 1 0 -0.639087 1.743367 -0.410412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089729 0.000000 3 H 1.769559 1.089568 0.000000 4 H 1.768859 1.088799 1.770307 0.000000 5 C 2.163766 1.523823 2.154727 2.158223 0.000000 6 C 2.736083 2.500176 2.736801 3.456010 1.542020 7 H 3.063211 2.702279 2.478569 3.699414 2.137882 8 H 2.415787 2.639912 2.962829 3.653501 2.145564 9 C 4.127184 3.879425 4.164485 4.719834 2.587577 10 H 4.786572 4.323188 4.570212 5.023119 2.892990 11 C 5.040935 5.034207 5.275611 5.960438 3.915818 12 H 5.434000 5.414323 5.443353 6.414115 4.450759 13 H 4.801126 5.027152 5.369928 5.963709 4.094116 14 H 5.977806 5.923027 6.224750 6.778055 4.669233 15 C 3.455735 2.504463 2.778232 2.715797 1.522075 16 H 3.769297 2.758423 2.585779 3.068641 2.150343 17 H 4.306130 3.463366 3.784441 3.714946 2.175336 18 H 3.706706 2.719110 3.106637 2.475119 2.151280 19 O 2.520194 2.303900 3.275136 2.562567 1.436398 20 O 3.908035 3.606636 4.466042 3.828640 2.357297 21 H 4.088494 3.915720 4.689871 4.364905 2.580265 6 7 8 9 10 6 C 0.000000 7 H 1.101463 0.000000 8 H 1.093648 1.750615 0.000000 9 C 1.488119 2.123463 2.119049 0.000000 10 H 2.218285 2.653657 3.083971 1.083263 0.000000 11 C 2.579389 3.044522 2.680151 1.486112 2.212725 12 H 2.965983 3.042233 3.058187 2.146329 2.764154 13 H 2.805224 3.410874 2.470589 2.142541 3.069528 14 H 3.495000 4.002428 3.685829 2.146492 2.462528 15 C 2.552614 2.776192 3.471148 3.133256 2.887692 16 H 2.797682 2.572882 3.756264 3.471860 3.208492 17 H 2.827106 3.172839 3.826736 2.850384 2.278549 18 H 3.490272 3.757165 4.280472 4.128725 3.866915 19 O 2.440989 3.359581 2.660983 3.067487 3.405082 20 O 2.995178 3.976173 3.410706 2.911545 2.939309 21 H 2.672422 3.711695 3.003038 2.252676 2.436702 11 12 13 14 15 11 C 0.000000 12 H 1.099216 0.000000 13 H 1.092693 1.754108 0.000000 14 H 1.089428 1.758962 1.770870 0.000000 15 C 4.613382 5.076878 5.083957 5.187304 0.000000 16 H 4.881832 5.117491 5.443723 5.525296 1.090427 17 H 4.306260 4.848117 4.917858 4.672139 1.086696 18 H 5.605974 6.131540 6.001328 6.143597 1.089315 19 O 4.220723 5.014025 4.180237 4.807385 2.444395 20 O 4.007929 4.951842 4.129464 4.280487 2.775085 21 H 3.140304 4.145305 3.241945 3.363213 3.188305 16 17 18 19 20 16 H 0.000000 17 H 1.769216 0.000000 18 H 1.770710 1.760230 0.000000 19 O 3.376920 2.763846 2.670626 0.000000 20 O 3.805219 2.516252 3.046698 1.419527 0.000000 21 H 4.089469 2.831895 3.715451 1.882763 0.968802 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.647860 -1.370454 -1.696511 2 6 0 1.894228 -1.218020 -0.645998 3 1 0 1.893361 -2.185696 -0.145237 4 1 0 2.894503 -0.792689 -0.582540 5 6 0 0.882473 -0.289535 0.014536 6 6 0 -0.525869 -0.906854 -0.100852 7 1 0 -0.495648 -1.869156 0.434200 8 1 0 -0.695992 -1.156145 -1.152032 9 6 0 -1.668207 -0.099013 0.406056 10 1 0 -1.581985 0.357622 1.384580 11 6 0 -3.029497 -0.289026 -0.159022 12 1 0 -3.460991 -1.251259 0.151134 13 1 0 -3.010960 -0.298920 -1.251513 14 1 0 -3.718909 0.488611 0.167847 15 6 0 1.283005 0.002888 1.453555 16 1 0 1.288257 -0.923405 2.028866 17 1 0 0.603150 0.704723 1.929090 18 1 0 2.283036 0.434085 1.478368 19 8 0 0.972315 0.887474 -0.803887 20 8 0 0.276101 1.976613 -0.217270 21 1 0 -0.649819 1.747351 -0.386644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7218496 1.4095902 1.2035688 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30161 -19.29682 -10.35078 -10.30405 -10.29287 Alpha occ. eigenvalues -- -10.28807 -10.27844 -10.27309 -1.22621 -1.01271 Alpha occ. eigenvalues -- -0.91293 -0.86627 -0.79743 -0.79451 -0.69191 Alpha occ. eigenvalues -- -0.67097 -0.60299 -0.57354 -0.55738 -0.53943 Alpha occ. eigenvalues -- -0.53264 -0.50558 -0.50305 -0.48523 -0.46988 Alpha occ. eigenvalues -- -0.46795 -0.46014 -0.44812 -0.42994 -0.41451 Alpha occ. eigenvalues -- -0.38090 -0.34972 -0.27790 Alpha virt. eigenvalues -- 0.02698 0.03308 0.03658 0.04071 0.05179 Alpha virt. eigenvalues -- 0.05303 0.05516 0.06048 0.06459 0.07464 Alpha virt. eigenvalues -- 0.07706 0.08035 0.09020 0.09908 0.10684 Alpha virt. eigenvalues -- 0.11086 0.11453 0.12062 0.12217 0.12642 Alpha virt. eigenvalues -- 0.13131 0.13331 0.13637 0.14159 0.14447 Alpha virt. eigenvalues -- 0.14685 0.15198 0.15383 0.16255 0.16602 Alpha virt. eigenvalues -- 0.17074 0.17637 0.18301 0.18825 0.19148 Alpha virt. eigenvalues -- 0.20381 0.20914 0.21014 0.21690 0.22841 Alpha virt. eigenvalues -- 0.22856 0.23363 0.23991 0.24054 0.24515 Alpha virt. eigenvalues -- 0.25166 0.25570 0.26729 0.27036 0.27531 Alpha virt. eigenvalues -- 0.27602 0.28223 0.29040 0.29124 0.30128 Alpha virt. eigenvalues -- 0.30375 0.30901 0.31314 0.31788 0.32446 Alpha virt. eigenvalues -- 0.32850 0.33523 0.34014 0.34244 0.34941 Alpha virt. eigenvalues -- 0.35462 0.35844 0.36233 0.36738 0.36998 Alpha virt. eigenvalues -- 0.37309 0.37986 0.38394 0.39088 0.39268 Alpha virt. eigenvalues -- 0.39406 0.40129 0.40325 0.40442 0.40912 Alpha virt. eigenvalues -- 0.41156 0.42062 0.42487 0.42976 0.43109 Alpha virt. eigenvalues -- 0.43587 0.44622 0.44743 0.44844 0.45615 Alpha virt. eigenvalues -- 0.46087 0.46638 0.47098 0.47569 0.48068 Alpha virt. eigenvalues -- 0.48404 0.49262 0.49574 0.49687 0.50363 Alpha virt. eigenvalues -- 0.50685 0.51182 0.51506 0.52286 0.52928 Alpha virt. eigenvalues -- 0.53243 0.53674 0.54316 0.54640 0.55009 Alpha virt. eigenvalues -- 0.56292 0.56494 0.57209 0.57502 0.57917 Alpha virt. eigenvalues -- 0.58892 0.59225 0.59825 0.60471 0.61619 Alpha virt. eigenvalues -- 0.61942 0.62272 0.62952 0.63130 0.64116 Alpha virt. eigenvalues -- 0.64639 0.65537 0.66667 0.67398 0.67466 Alpha virt. eigenvalues -- 0.68556 0.69937 0.71003 0.71397 0.72014 Alpha virt. eigenvalues -- 0.72947 0.73314 0.74578 0.74705 0.75137 Alpha virt. eigenvalues -- 0.76386 0.77326 0.77427 0.78008 0.78289 Alpha virt. eigenvalues -- 0.79101 0.79712 0.80832 0.81347 0.81738 Alpha virt. eigenvalues -- 0.82393 0.82670 0.83103 0.83621 0.84561 Alpha virt. eigenvalues -- 0.84863 0.85353 0.85798 0.86872 0.87372 Alpha virt. eigenvalues -- 0.88140 0.88384 0.89083 0.89511 0.90503 Alpha virt. eigenvalues -- 0.90812 0.91335 0.92445 0.92714 0.93176 Alpha virt. eigenvalues -- 0.93838 0.94469 0.94812 0.94996 0.96335 Alpha virt. eigenvalues -- 0.96794 0.97641 0.97919 0.98683 0.99493 Alpha virt. eigenvalues -- 0.99817 1.00431 1.01137 1.01699 1.03293 Alpha virt. eigenvalues -- 1.03422 1.04381 1.04718 1.05650 1.06027 Alpha virt. eigenvalues -- 1.06799 1.07474 1.07959 1.07980 1.08843 Alpha virt. eigenvalues -- 1.09103 1.10455 1.10870 1.11164 1.12920 Alpha virt. eigenvalues -- 1.13436 1.13728 1.14627 1.15535 1.15859 Alpha virt. eigenvalues -- 1.16129 1.17219 1.18129 1.18713 1.19261 Alpha virt. eigenvalues -- 1.19519 1.20098 1.20884 1.22499 1.22846 Alpha virt. eigenvalues -- 1.23338 1.23459 1.24083 1.25145 1.26016 Alpha virt. eigenvalues -- 1.27175 1.27875 1.28335 1.29161 1.30187 Alpha virt. eigenvalues -- 1.30452 1.31534 1.32809 1.33523 1.34332 Alpha virt. eigenvalues -- 1.35151 1.35877 1.36786 1.37279 1.38073 Alpha virt. eigenvalues -- 1.38404 1.39510 1.40030 1.41521 1.42301 Alpha virt. eigenvalues -- 1.42714 1.43468 1.44122 1.44604 1.45930 Alpha virt. eigenvalues -- 1.46672 1.47542 1.48445 1.48737 1.49032 Alpha virt. eigenvalues -- 1.51246 1.51580 1.51850 1.52965 1.53357 Alpha virt. eigenvalues -- 1.54627 1.55228 1.55736 1.56716 1.57013 Alpha virt. eigenvalues -- 1.57613 1.58109 1.58829 1.59257 1.59851 Alpha virt. eigenvalues -- 1.60715 1.60958 1.61878 1.62606 1.63161 Alpha virt. eigenvalues -- 1.63587 1.64169 1.65469 1.65619 1.66545 Alpha virt. eigenvalues -- 1.66822 1.67628 1.68178 1.69328 1.69472 Alpha virt. eigenvalues -- 1.70906 1.71325 1.71960 1.72346 1.73272 Alpha virt. eigenvalues -- 1.74438 1.74988 1.76688 1.77134 1.78215 Alpha virt. eigenvalues -- 1.78923 1.79279 1.79644 1.80653 1.81322 Alpha virt. eigenvalues -- 1.81676 1.81793 1.82728 1.82961 1.84125 Alpha virt. eigenvalues -- 1.85242 1.86511 1.87726 1.88570 1.89130 Alpha virt. eigenvalues -- 1.89943 1.91550 1.93115 1.94037 1.95621 Alpha virt. eigenvalues -- 1.96139 1.97128 1.98275 1.98972 2.00047 Alpha virt. eigenvalues -- 2.00456 2.02210 2.03062 2.03909 2.04579 Alpha virt. eigenvalues -- 2.05231 2.07071 2.08163 2.09555 2.10564 Alpha virt. eigenvalues -- 2.11664 2.11804 2.11990 2.13155 2.13859 Alpha virt. eigenvalues -- 2.14676 2.16528 2.17004 2.18428 2.20107 Alpha virt. eigenvalues -- 2.20615 2.21820 2.22326 2.23031 2.23816 Alpha virt. eigenvalues -- 2.25432 2.26924 2.27427 2.28118 2.30344 Alpha virt. eigenvalues -- 2.31367 2.31827 2.34983 2.35478 2.36955 Alpha virt. eigenvalues -- 2.38781 2.40609 2.41282 2.42491 2.43471 Alpha virt. eigenvalues -- 2.43986 2.45077 2.46446 2.48894 2.50663 Alpha virt. eigenvalues -- 2.53357 2.55111 2.56330 2.58736 2.61011 Alpha virt. eigenvalues -- 2.62126 2.65004 2.68075 2.70230 2.72622 Alpha virt. eigenvalues -- 2.73534 2.75066 2.76814 2.78898 2.81096 Alpha virt. eigenvalues -- 2.85701 2.86142 2.92126 2.94384 2.97381 Alpha virt. eigenvalues -- 2.98380 3.01193 3.03056 3.05322 3.06514 Alpha virt. eigenvalues -- 3.08905 3.12156 3.13762 3.15853 3.18065 Alpha virt. eigenvalues -- 3.19681 3.21651 3.23947 3.24440 3.25628 Alpha virt. eigenvalues -- 3.27452 3.30070 3.31248 3.32081 3.33023 Alpha virt. eigenvalues -- 3.34888 3.36471 3.37065 3.38485 3.39067 Alpha virt. eigenvalues -- 3.40649 3.42919 3.43573 3.44082 3.45532 Alpha virt. eigenvalues -- 3.46480 3.46759 3.49270 3.50766 3.51036 Alpha virt. eigenvalues -- 3.52299 3.53264 3.54222 3.54914 3.55873 Alpha virt. eigenvalues -- 3.57550 3.58270 3.58771 3.60896 3.61626 Alpha virt. eigenvalues -- 3.62284 3.62777 3.63712 3.65577 3.66028 Alpha virt. eigenvalues -- 3.67647 3.68523 3.69319 3.70679 3.71789 Alpha virt. eigenvalues -- 3.72346 3.72671 3.73510 3.75124 3.75763 Alpha virt. eigenvalues -- 3.77414 3.78886 3.79980 3.81403 3.82498 Alpha virt. eigenvalues -- 3.83278 3.84361 3.84692 3.86197 3.87876 Alpha virt. eigenvalues -- 3.88787 3.89916 3.91512 3.92753 3.93588 Alpha virt. eigenvalues -- 3.94240 3.96419 3.96687 3.98174 3.99681 Alpha virt. eigenvalues -- 4.00610 4.01305 4.02598 4.04349 4.05083 Alpha virt. eigenvalues -- 4.05569 4.07358 4.08740 4.09955 4.11968 Alpha virt. eigenvalues -- 4.12610 4.13955 4.16831 4.17297 4.17951 Alpha virt. eigenvalues -- 4.19414 4.20718 4.21382 4.23613 4.24296 Alpha virt. eigenvalues -- 4.25722 4.27401 4.28280 4.28618 4.30906 Alpha virt. eigenvalues -- 4.32484 4.33456 4.36277 4.36870 4.38245 Alpha virt. eigenvalues -- 4.39196 4.41438 4.44376 4.44958 4.45999 Alpha virt. eigenvalues -- 4.47928 4.49875 4.50790 4.51636 4.54705 Alpha virt. eigenvalues -- 4.55060 4.56778 4.58207 4.58868 4.60730 Alpha virt. eigenvalues -- 4.61661 4.62807 4.63950 4.66297 4.66524 Alpha virt. eigenvalues -- 4.67757 4.68668 4.70275 4.72241 4.73528 Alpha virt. eigenvalues -- 4.74191 4.76600 4.79449 4.80521 4.81197 Alpha virt. eigenvalues -- 4.81656 4.84523 4.85525 4.86827 4.88690 Alpha virt. eigenvalues -- 4.90109 4.90444 4.93407 4.93933 4.96759 Alpha virt. eigenvalues -- 4.98448 4.99641 5.01760 5.02302 5.03473 Alpha virt. eigenvalues -- 5.04319 5.06331 5.08167 5.08358 5.09462 Alpha virt. eigenvalues -- 5.11911 5.13561 5.14331 5.16398 5.16463 Alpha virt. eigenvalues -- 5.16916 5.18946 5.21290 5.22203 5.25492 Alpha virt. eigenvalues -- 5.25576 5.26317 5.27525 5.28503 5.29048 Alpha virt. eigenvalues -- 5.30960 5.33047 5.35189 5.36258 5.37043 Alpha virt. eigenvalues -- 5.39872 5.40323 5.41849 5.47150 5.49644 Alpha virt. eigenvalues -- 5.51354 5.51848 5.53440 5.54731 5.58694 Alpha virt. eigenvalues -- 5.59779 5.61396 5.65423 5.67425 5.71832 Alpha virt. eigenvalues -- 5.75211 5.75564 5.81419 5.84296 5.86257 Alpha virt. eigenvalues -- 5.88077 5.89732 5.90953 5.95866 5.96932 Alpha virt. eigenvalues -- 6.00448 6.03130 6.04009 6.06313 6.08236 Alpha virt. eigenvalues -- 6.10235 6.12702 6.23255 6.36600 6.38948 Alpha virt. eigenvalues -- 6.39358 6.44294 6.51581 6.53710 6.56066 Alpha virt. eigenvalues -- 6.58953 6.59671 6.62708 6.64996 6.68948 Alpha virt. eigenvalues -- 6.70861 6.74710 6.76633 6.80361 6.85527 Alpha virt. eigenvalues -- 6.99649 7.02959 7.05179 7.06697 7.06923 Alpha virt. eigenvalues -- 7.10755 7.16797 7.23086 7.37979 7.43842 Alpha virt. eigenvalues -- 7.50379 7.70527 7.77666 7.85869 8.24391 Alpha virt. eigenvalues -- 8.44429 15.66372 15.81274 16.59264 17.22285 Alpha virt. eigenvalues -- 17.52031 18.11462 18.60301 19.84488 Beta occ. eigenvalues -- -19.30154 -19.29582 -10.35039 -10.29361 -10.29320 Beta occ. eigenvalues -- -10.28873 -10.27844 -10.27312 -1.22493 -1.01108 Beta occ. eigenvalues -- -0.90127 -0.85841 -0.79540 -0.79404 -0.67922 Beta occ. eigenvalues -- -0.65962 -0.60068 -0.57084 -0.55377 -0.53514 Beta occ. eigenvalues -- -0.52122 -0.50267 -0.49445 -0.48113 -0.46740 Beta occ. eigenvalues -- -0.46506 -0.45864 -0.44479 -0.42752 -0.41146 Beta occ. eigenvalues -- -0.37488 -0.34785 Beta virt. eigenvalues -- 0.00483 0.03099 0.03457 0.03819 0.04406 Beta virt. eigenvalues -- 0.05303 0.05500 0.05847 0.06408 0.06648 Beta virt. eigenvalues -- 0.07587 0.07941 0.08332 0.09209 0.10017 Beta virt. eigenvalues -- 0.10833 0.11224 0.11582 0.12231 0.12370 Beta virt. eigenvalues -- 0.12892 0.13285 0.13474 0.13833 0.14347 Beta virt. eigenvalues -- 0.14558 0.14893 0.15336 0.15751 0.16346 Beta virt. eigenvalues -- 0.16773 0.17261 0.17846 0.18514 0.18946 Beta virt. eigenvalues -- 0.19309 0.20574 0.21111 0.21179 0.21877 Beta virt. eigenvalues -- 0.22971 0.23023 0.23576 0.24304 0.24441 Beta virt. eigenvalues -- 0.24694 0.25318 0.25726 0.26845 0.27225 Beta virt. eigenvalues -- 0.27621 0.27746 0.28461 0.29218 0.29301 Beta virt. eigenvalues -- 0.30360 0.30490 0.31021 0.31538 0.31947 Beta virt. eigenvalues -- 0.32749 0.33064 0.33757 0.34230 0.34427 Beta virt. eigenvalues -- 0.35141 0.35674 0.36002 0.36343 0.36902 Beta virt. eigenvalues -- 0.37089 0.37665 0.38066 0.38666 0.39282 Beta virt. eigenvalues -- 0.39516 0.39565 0.40252 0.40494 0.40610 Beta virt. eigenvalues -- 0.41009 0.41323 0.42146 0.42615 0.43093 Beta virt. eigenvalues -- 0.43217 0.43710 0.44660 0.44913 0.44988 Beta virt. eigenvalues -- 0.45776 0.46227 0.46789 0.47451 0.47889 Beta virt. eigenvalues -- 0.48175 0.48497 0.49329 0.49679 0.49956 Beta virt. eigenvalues -- 0.50537 0.50776 0.51310 0.51732 0.52437 Beta virt. eigenvalues -- 0.53049 0.53332 0.53767 0.54466 0.54681 Beta virt. eigenvalues -- 0.55189 0.56498 0.56630 0.57237 0.57632 Beta virt. eigenvalues -- 0.57942 0.58909 0.59403 0.60044 0.60612 Beta virt. eigenvalues -- 0.61755 0.62171 0.62333 0.63069 0.63205 Beta virt. eigenvalues -- 0.64185 0.64749 0.65576 0.66719 0.67378 Beta virt. eigenvalues -- 0.67748 0.68699 0.70018 0.71080 0.71522 Beta virt. eigenvalues -- 0.72185 0.73037 0.73328 0.74672 0.74826 Beta virt. eigenvalues -- 0.75214 0.76419 0.77438 0.77534 0.78116 Beta virt. eigenvalues -- 0.78380 0.79260 0.79743 0.80855 0.81390 Beta virt. eigenvalues -- 0.81821 0.82439 0.82746 0.83265 0.83691 Beta virt. eigenvalues -- 0.84707 0.85019 0.85342 0.85882 0.86998 Beta virt. eigenvalues -- 0.87539 0.88165 0.88552 0.89242 0.89644 Beta virt. eigenvalues -- 0.90582 0.90882 0.91415 0.92515 0.92819 Beta virt. eigenvalues -- 0.93215 0.93843 0.94584 0.94958 0.95161 Beta virt. eigenvalues -- 0.96464 0.96836 0.97742 0.97973 0.98712 Beta virt. eigenvalues -- 0.99609 0.99865 1.00518 1.01192 1.01939 Beta virt. eigenvalues -- 1.03367 1.03589 1.04392 1.04831 1.05848 Beta virt. eigenvalues -- 1.06047 1.06837 1.07516 1.07970 1.08032 Beta virt. eigenvalues -- 1.08928 1.09212 1.10658 1.10897 1.11240 Beta virt. eigenvalues -- 1.13000 1.13484 1.13816 1.14661 1.15662 Beta virt. eigenvalues -- 1.15890 1.16169 1.17294 1.18225 1.18801 Beta virt. eigenvalues -- 1.19381 1.19627 1.20166 1.20888 1.22715 Beta virt. eigenvalues -- 1.22939 1.23407 1.23568 1.24136 1.25228 Beta virt. eigenvalues -- 1.26058 1.27225 1.27910 1.28343 1.29227 Beta virt. eigenvalues -- 1.30274 1.30579 1.31683 1.32875 1.33540 Beta virt. eigenvalues -- 1.34418 1.35241 1.35951 1.36806 1.37300 Beta virt. eigenvalues -- 1.38270 1.38438 1.39509 1.40109 1.41549 Beta virt. eigenvalues -- 1.42316 1.42857 1.43511 1.44257 1.44834 Beta virt. eigenvalues -- 1.46033 1.47065 1.47715 1.48504 1.48828 Beta virt. eigenvalues -- 1.49028 1.51311 1.51660 1.51889 1.53053 Beta virt. eigenvalues -- 1.53362 1.54687 1.55439 1.55836 1.56904 Beta virt. eigenvalues -- 1.57094 1.57727 1.58245 1.58966 1.59354 Beta virt. eigenvalues -- 1.59900 1.60854 1.61059 1.61960 1.62749 Beta virt. eigenvalues -- 1.63262 1.63742 1.64240 1.65501 1.65828 Beta virt. eigenvalues -- 1.66653 1.66988 1.67738 1.68258 1.69488 Beta virt. eigenvalues -- 1.69554 1.70952 1.71614 1.72164 1.72528 Beta virt. eigenvalues -- 1.73472 1.74603 1.75294 1.76796 1.77308 Beta virt. eigenvalues -- 1.78478 1.79088 1.79371 1.79895 1.80908 Beta virt. eigenvalues -- 1.81373 1.81866 1.81914 1.82841 1.83327 Beta virt. eigenvalues -- 1.84229 1.85417 1.86615 1.87797 1.88648 Beta virt. eigenvalues -- 1.89233 1.90182 1.91931 1.93444 1.94303 Beta virt. eigenvalues -- 1.95796 1.96234 1.97249 1.98407 1.99165 Beta virt. eigenvalues -- 2.00198 2.00573 2.02640 2.03199 2.03971 Beta virt. eigenvalues -- 2.04679 2.05293 2.07150 2.08356 2.09714 Beta virt. eigenvalues -- 2.10863 2.11703 2.12003 2.12090 2.13202 Beta virt. eigenvalues -- 2.14195 2.14788 2.16747 2.17249 2.18529 Beta virt. eigenvalues -- 2.20199 2.20837 2.21930 2.22543 2.23113 Beta virt. eigenvalues -- 2.24191 2.25465 2.27268 2.27600 2.28224 Beta virt. eigenvalues -- 2.30700 2.31405 2.32003 2.35116 2.35595 Beta virt. eigenvalues -- 2.37128 2.38980 2.40717 2.41350 2.42815 Beta virt. eigenvalues -- 2.43660 2.44137 2.45324 2.46598 2.49105 Beta virt. eigenvalues -- 2.50834 2.53511 2.55230 2.56422 2.59021 Beta virt. eigenvalues -- 2.61120 2.62329 2.65134 2.68211 2.70415 Beta virt. eigenvalues -- 2.72919 2.73594 2.75415 2.76908 2.78962 Beta virt. eigenvalues -- 2.81378 2.85815 2.86426 2.92391 2.94476 Beta virt. eigenvalues -- 2.97490 2.98538 3.01387 3.03421 3.05894 Beta virt. eigenvalues -- 3.07701 3.09135 3.12492 3.14041 3.16647 Beta virt. eigenvalues -- 3.18394 3.19913 3.21958 3.24275 3.24646 Beta virt. eigenvalues -- 3.25945 3.28079 3.30485 3.32449 3.32541 Beta virt. eigenvalues -- 3.33335 3.35524 3.36841 3.37267 3.38866 Beta virt. eigenvalues -- 3.39709 3.41089 3.43357 3.44059 3.44275 Beta virt. eigenvalues -- 3.46354 3.46744 3.47186 3.49793 3.50867 Beta virt. eigenvalues -- 3.51425 3.52465 3.53661 3.54557 3.55301 Beta virt. eigenvalues -- 3.56443 3.57908 3.58616 3.59169 3.61367 Beta virt. eigenvalues -- 3.61870 3.62727 3.63254 3.63973 3.65949 Beta virt. eigenvalues -- 3.66128 3.68064 3.68823 3.69629 3.70927 Beta virt. eigenvalues -- 3.72161 3.72869 3.73019 3.73784 3.75794 Beta virt. eigenvalues -- 3.76261 3.77932 3.79401 3.80389 3.81658 Beta virt. eigenvalues -- 3.83384 3.83759 3.84717 3.85168 3.86708 Beta virt. eigenvalues -- 3.88281 3.89212 3.90427 3.92082 3.93128 Beta virt. eigenvalues -- 3.93861 3.94974 3.96882 3.97048 3.98460 Beta virt. eigenvalues -- 4.00023 4.01004 4.02173 4.02863 4.04848 Beta virt. eigenvalues -- 4.05442 4.05810 4.07437 4.09121 4.10655 Beta virt. eigenvalues -- 4.12233 4.13016 4.14109 4.17006 4.17532 Beta virt. eigenvalues -- 4.18281 4.19702 4.21208 4.21671 4.23931 Beta virt. eigenvalues -- 4.24732 4.25938 4.27516 4.28655 4.28871 Beta virt. eigenvalues -- 4.31045 4.32745 4.33741 4.36573 4.37217 Beta virt. eigenvalues -- 4.38678 4.39655 4.41618 4.44606 4.45180 Beta virt. eigenvalues -- 4.46193 4.48222 4.50137 4.51038 4.51895 Beta virt. eigenvalues -- 4.55021 4.55321 4.57034 4.58539 4.59303 Beta virt. eigenvalues -- 4.61011 4.61987 4.63092 4.64094 4.66491 Beta virt. eigenvalues -- 4.66715 4.67887 4.69043 4.70477 4.72472 Beta virt. eigenvalues -- 4.73720 4.74510 4.76888 4.79704 4.80700 Beta virt. eigenvalues -- 4.81394 4.81860 4.84777 4.85878 4.87025 Beta virt. eigenvalues -- 4.88970 4.90309 4.90652 4.93827 4.94432 Beta virt. eigenvalues -- 4.96982 4.98813 4.99995 5.01859 5.02859 Beta virt. eigenvalues -- 5.03786 5.04456 5.06591 5.08292 5.08479 Beta virt. eigenvalues -- 5.09866 5.11978 5.13907 5.14529 5.16633 Beta virt. eigenvalues -- 5.16881 5.17189 5.19264 5.21785 5.22367 Beta virt. eigenvalues -- 5.25636 5.26018 5.26471 5.27831 5.28673 Beta virt. eigenvalues -- 5.29448 5.31080 5.33320 5.35467 5.36452 Beta virt. eigenvalues -- 5.37192 5.40009 5.40489 5.42127 5.47318 Beta virt. eigenvalues -- 5.49817 5.51547 5.52284 5.53762 5.54976 Beta virt. eigenvalues -- 5.58795 5.60002 5.61538 5.65646 5.67565 Beta virt. eigenvalues -- 5.71979 5.75576 5.76071 5.81545 5.84399 Beta virt. eigenvalues -- 5.86499 5.88201 5.89990 5.91054 5.95982 Beta virt. eigenvalues -- 5.97216 6.00551 6.03341 6.04228 6.06460 Beta virt. eigenvalues -- 6.08530 6.10353 6.12818 6.23348 6.36972 Beta virt. eigenvalues -- 6.39191 6.39639 6.44410 6.51741 6.53908 Beta virt. eigenvalues -- 6.56255 6.59010 6.59752 6.62799 6.65024 Beta virt. eigenvalues -- 6.69003 6.70951 6.74742 6.76701 6.80391 Beta virt. eigenvalues -- 6.85589 6.99772 7.03051 7.05320 7.06823 Beta virt. eigenvalues -- 7.06981 7.10882 7.16943 7.23226 7.38102 Beta virt. eigenvalues -- 7.43953 7.50432 7.70641 7.77759 7.85957 Beta virt. eigenvalues -- 8.24580 8.44459 15.66413 15.81369 16.60696 Beta virt. eigenvalues -- 17.22396 17.52096 18.11471 18.60487 19.84748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427730 0.495674 -0.007976 0.001678 -0.123604 -0.038305 2 C 0.495674 6.931853 0.415408 0.407991 -0.706399 -0.024192 3 H -0.007976 0.415408 0.401575 -0.025611 -0.032917 -0.013485 4 H 0.001678 0.407991 -0.025611 0.406100 -0.036503 0.006359 5 C -0.123604 -0.706399 -0.032917 -0.036503 6.654110 -0.474107 6 C -0.038305 -0.024192 -0.013485 0.006359 -0.474107 6.320433 7 H 0.003128 -0.008215 -0.016213 0.001400 0.074066 0.281257 8 H -0.039058 -0.094764 0.001195 -0.002229 -0.220928 0.651422 9 C 0.002849 -0.008608 0.010944 -0.002191 0.073347 -0.255503 10 H 0.000675 -0.003448 0.000474 0.000163 -0.005605 -0.009663 11 C -0.001439 -0.006993 -0.000384 0.000476 -0.047143 0.038136 12 H 0.000140 0.000063 -0.000001 -0.000016 0.003676 0.002312 13 H 0.000176 -0.000407 -0.000090 0.000204 0.009975 -0.014199 14 H -0.000273 0.000524 0.000077 0.000014 -0.013089 0.004718 15 C 0.005294 -0.036157 -0.009399 -0.025397 -0.579280 0.015749 16 H -0.000811 -0.011868 -0.002336 -0.000720 0.094379 -0.023484 17 H 0.001388 0.020382 0.001734 -0.002716 -0.114256 -0.028456 18 H -0.003871 -0.025566 0.000359 -0.009653 -0.100920 0.025956 19 O 0.032511 0.045347 -0.006572 0.016648 -0.672416 0.241400 20 O -0.002661 -0.000467 0.001900 -0.005953 -0.029043 -0.023790 21 H -0.001362 0.005151 0.001046 -0.000999 -0.017417 0.038903 7 8 9 10 11 12 1 H 0.003128 -0.039058 0.002849 0.000675 -0.001439 0.000140 2 C -0.008215 -0.094764 -0.008608 -0.003448 -0.006993 0.000063 3 H -0.016213 0.001195 0.010944 0.000474 -0.000384 -0.000001 4 H 0.001400 -0.002229 -0.002191 0.000163 0.000476 -0.000016 5 C 0.074066 -0.220928 0.073347 -0.005605 -0.047143 0.003676 6 C 0.281257 0.651422 -0.255503 -0.009663 0.038136 0.002312 7 H 0.410563 -0.037379 -0.041691 -0.007095 0.000991 0.004546 8 H -0.037379 0.544260 -0.137184 0.000527 0.018951 -0.002232 9 C -0.041691 -0.137184 6.715647 0.281583 -0.232144 -0.031187 10 H -0.007095 0.000527 0.281583 0.441834 -0.054565 -0.001322 11 C 0.000991 0.018951 -0.232144 -0.054565 6.116248 0.414905 12 H 0.004546 -0.002232 -0.031187 -0.001322 0.414905 0.349983 13 H 0.001984 -0.007139 -0.022300 -0.001335 0.404223 0.008899 14 H -0.002369 0.004250 -0.020216 -0.007316 0.405564 -0.001085 15 C 0.028543 0.022442 -0.040382 -0.007217 0.000697 0.000301 16 H -0.006842 -0.000152 0.008306 0.001620 0.001572 0.000038 17 H 0.003920 -0.002138 -0.011863 -0.008057 0.000059 0.000083 18 H 0.001646 0.004752 -0.005518 0.000569 -0.000382 0.000038 19 O -0.016207 0.038763 0.011603 0.006808 0.004101 -0.000308 20 O -0.000561 -0.002861 -0.034576 -0.008342 0.000375 -0.000029 21 H -0.000053 0.008507 0.003257 -0.002945 -0.005758 0.000484 13 14 15 16 17 18 1 H 0.000176 -0.000273 0.005294 -0.000811 0.001388 -0.003871 2 C -0.000407 0.000524 -0.036157 -0.011868 0.020382 -0.025566 3 H -0.000090 0.000077 -0.009399 -0.002336 0.001734 0.000359 4 H 0.000204 0.000014 -0.025397 -0.000720 -0.002716 -0.009653 5 C 0.009975 -0.013089 -0.579280 0.094379 -0.114256 -0.100920 6 C -0.014199 0.004718 0.015749 -0.023484 -0.028456 0.025956 7 H 0.001984 -0.002369 0.028543 -0.006842 0.003920 0.001646 8 H -0.007139 0.004250 0.022442 -0.000152 -0.002138 0.004752 9 C -0.022300 -0.020216 -0.040382 0.008306 -0.011863 -0.005518 10 H -0.001335 -0.007316 -0.007217 0.001620 -0.008057 0.000569 11 C 0.404223 0.405564 0.000697 0.001572 0.000059 -0.000382 12 H 0.008899 -0.001085 0.000301 0.000038 0.000083 0.000038 13 H 0.355251 -0.003229 0.000150 0.000217 -0.000349 -0.000151 14 H -0.003229 0.349006 0.000593 -0.000217 0.000537 0.000005 15 C 0.000150 0.000593 6.586054 0.327890 0.449587 0.497812 16 H 0.000217 -0.000217 0.327890 0.377562 -0.023577 -0.003304 17 H -0.000349 0.000537 0.449587 -0.023577 0.398314 0.010934 18 H -0.000151 0.000005 0.497812 -0.003304 0.010934 0.383418 19 O -0.002273 0.001917 0.093989 -0.014588 0.013049 0.007507 20 O 0.000212 0.000475 0.009822 0.004881 -0.011150 -0.002107 21 H -0.003263 0.000878 -0.003753 -0.002005 0.000168 0.001706 19 20 21 1 H 0.032511 -0.002661 -0.001362 2 C 0.045347 -0.000467 0.005151 3 H -0.006572 0.001900 0.001046 4 H 0.016648 -0.005953 -0.000999 5 C -0.672416 -0.029043 -0.017417 6 C 0.241400 -0.023790 0.038903 7 H -0.016207 -0.000561 -0.000053 8 H 0.038763 -0.002861 0.008507 9 C 0.011603 -0.034576 0.003257 10 H 0.006808 -0.008342 -0.002945 11 C 0.004101 0.000375 -0.005758 12 H -0.000308 -0.000029 0.000484 13 H -0.002273 0.000212 -0.003263 14 H 0.001917 0.000475 0.000878 15 C 0.093989 0.009822 -0.003753 16 H -0.014588 0.004881 -0.002005 17 H 0.013049 -0.011150 0.000168 18 H 0.007507 -0.002107 0.001706 19 O 9.002680 -0.232863 0.053924 20 O -0.232863 8.618380 0.165342 21 H 0.053924 0.165342 0.528081 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000747 0.000726 0.000405 -0.001288 -0.001071 0.001120 2 C 0.000726 0.010986 -0.001915 0.000376 -0.002378 0.001685 3 H 0.000405 -0.001915 -0.001750 0.000304 0.003486 -0.001611 4 H -0.001288 0.000376 0.000304 0.001072 -0.003075 0.000055 5 C -0.001071 -0.002378 0.003486 -0.003075 0.025591 -0.005960 6 C 0.001120 0.001685 -0.001611 0.000055 -0.005960 -0.032587 7 H -0.000402 -0.001216 0.000302 0.000281 0.003247 0.027288 8 H 0.000592 -0.000635 -0.000481 -0.000011 -0.003910 0.004101 9 C -0.000051 -0.001399 0.000065 0.000271 0.015004 -0.095748 10 H -0.000092 -0.001031 -0.000037 0.000068 0.001106 0.003792 11 C 0.000031 0.000022 0.000136 -0.000054 -0.005121 0.025584 12 H 0.000056 -0.000006 -0.000054 0.000014 0.000276 0.006302 13 H -0.000119 -0.000212 0.000046 0.000009 -0.000069 0.001167 14 H -0.000021 0.000059 0.000032 -0.000015 0.000173 -0.000783 15 C -0.000906 -0.002884 0.000234 0.001373 0.005288 0.000492 16 H -0.000028 0.000145 0.000131 0.000070 -0.002008 0.000530 17 H 0.000089 0.000009 -0.000190 0.000135 0.000659 -0.000447 18 H 0.000007 -0.000463 0.000056 -0.000166 0.000753 -0.000580 19 O -0.000109 0.000306 -0.000220 0.000931 -0.001412 -0.000532 20 O 0.000166 0.000951 -0.000052 -0.000246 0.002336 0.005091 21 H -0.000081 -0.000429 -0.000040 0.000030 -0.000654 0.002676 7 8 9 10 11 12 1 H -0.000402 0.000592 -0.000051 -0.000092 0.000031 0.000056 2 C -0.001216 -0.000635 -0.001399 -0.001031 0.000022 -0.000006 3 H 0.000302 -0.000481 0.000065 -0.000037 0.000136 -0.000054 4 H 0.000281 -0.000011 0.000271 0.000068 -0.000054 0.000014 5 C 0.003247 -0.003910 0.015004 0.001106 -0.005121 0.000276 6 C 0.027288 0.004101 -0.095748 0.003792 0.025584 0.006302 7 H 0.031841 0.002437 -0.011616 0.001167 -0.000365 0.000396 8 H 0.002437 0.004307 -0.006684 0.000874 0.002729 -0.000318 9 C -0.011616 -0.006684 1.283875 -0.003940 -0.097513 -0.019413 10 H 0.001167 0.000874 -0.003940 -0.071980 0.009546 0.002076 11 C -0.000365 0.002729 -0.097513 0.009546 -0.030181 0.021558 12 H 0.000396 -0.000318 -0.019413 0.002076 0.021558 0.032170 13 H -0.000115 0.000842 -0.008599 0.000533 0.003031 -0.000097 14 H -0.000168 0.000225 0.000593 -0.003404 0.001757 -0.003831 15 C -0.000871 0.001116 -0.006163 -0.000818 0.000699 -0.000034 16 H 0.000512 -0.000073 -0.001767 0.000465 0.000233 0.000079 17 H -0.000551 0.000147 0.002552 0.000136 -0.000268 -0.000198 18 H 0.000149 -0.000029 0.000954 -0.000100 0.000119 0.000018 19 O 0.000031 -0.000721 0.007352 0.000367 0.000185 -0.000005 20 O 0.000122 0.000721 -0.030541 -0.003271 0.000968 -0.000106 21 H -0.000498 0.000635 0.002709 0.001371 -0.001225 -0.000125 13 14 15 16 17 18 1 H -0.000119 -0.000021 -0.000906 -0.000028 0.000089 0.000007 2 C -0.000212 0.000059 -0.002884 0.000145 0.000009 -0.000463 3 H 0.000046 0.000032 0.000234 0.000131 -0.000190 0.000056 4 H 0.000009 -0.000015 0.001373 0.000070 0.000135 -0.000166 5 C -0.000069 0.000173 0.005288 -0.002008 0.000659 0.000753 6 C 0.001167 -0.000783 0.000492 0.000530 -0.000447 -0.000580 7 H -0.000115 -0.000168 -0.000871 0.000512 -0.000551 0.000149 8 H 0.000842 0.000225 0.001116 -0.000073 0.000147 -0.000029 9 C -0.008599 0.000593 -0.006163 -0.001767 0.002552 0.000954 10 H 0.000533 -0.003404 -0.000818 0.000465 0.000136 -0.000100 11 C 0.003031 0.001757 0.000699 0.000233 -0.000268 0.000119 12 H -0.000097 -0.003831 -0.000034 0.000079 -0.000198 0.000018 13 H 0.007024 0.001827 0.000084 0.000030 -0.000023 0.000020 14 H 0.001827 0.010665 -0.000027 -0.000073 0.000256 -0.000018 15 C 0.000084 -0.000027 0.001891 0.001172 -0.000734 0.000105 16 H 0.000030 -0.000073 0.001172 -0.000236 0.000156 0.000055 17 H -0.000023 0.000256 -0.000734 0.000156 -0.000084 0.000159 18 H 0.000020 -0.000018 0.000105 0.000055 0.000159 -0.000162 19 O 0.000044 -0.000139 -0.001499 0.000119 -0.000167 -0.000042 20 O -0.000263 0.000698 -0.000976 -0.000253 0.000610 -0.000539 21 H -0.000289 -0.000005 -0.001037 0.000117 -0.000327 -0.000005 19 20 21 1 H -0.000109 0.000166 -0.000081 2 C 0.000306 0.000951 -0.000429 3 H -0.000220 -0.000052 -0.000040 4 H 0.000931 -0.000246 0.000030 5 C -0.001412 0.002336 -0.000654 6 C -0.000532 0.005091 0.002676 7 H 0.000031 0.000122 -0.000498 8 H -0.000721 0.000721 0.000635 9 C 0.007352 -0.030541 0.002709 10 H 0.000367 -0.003271 0.001371 11 C 0.000185 0.000968 -0.001225 12 H -0.000005 -0.000106 -0.000125 13 H 0.000044 -0.000263 -0.000289 14 H -0.000139 0.000698 -0.000005 15 C -0.001499 -0.000976 -0.001037 16 H 0.000119 -0.000253 0.000117 17 H -0.000167 0.000610 -0.000327 18 H -0.000042 -0.000539 -0.000005 19 O 0.001614 0.000384 -0.001596 20 O 0.000384 0.039984 0.009793 21 H -0.001596 0.009793 -0.022810 Mulliken charges and spin densities: 1 2 1 H 0.248118 -0.000229 2 C -1.395310 0.002695 3 H 0.280272 -0.001156 4 H 0.270955 0.000130 5 C 2.264074 0.032260 6 C -0.721460 -0.058365 7 H 0.324583 0.051971 8 H 0.250995 0.005863 9 C -0.264173 1.029944 10 H 0.382658 -0.063173 11 C -1.057491 -0.068131 12 H 0.250714 0.038759 13 H 0.273444 0.004870 14 H 0.279238 0.007801 15 C -1.337338 -0.003496 16 H 0.273440 -0.000625 17 H 0.302405 0.001916 18 H 0.216771 0.000291 19 O -0.625019 0.004889 20 O -0.446983 0.025577 21 H 0.230107 -0.011791 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.595966 0.001441 5 C 2.264074 0.032260 6 C -0.145883 -0.000530 9 C 0.118485 0.966771 11 C -0.254095 -0.016702 15 C -0.544721 -0.001914 19 O -0.625019 0.004889 20 O -0.216875 0.013786 Electronic spatial extent (au): = 1148.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6206 Y= -2.3147 Z= 0.8524 Tot= 2.9514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3098 YY= -54.0107 ZZ= -51.4896 XY= -3.6106 XZ= 1.4443 YZ= 1.2412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9602 YY= -2.7407 ZZ= -0.2196 XY= -3.6106 XZ= 1.4443 YZ= 1.2412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1036 YYY= 1.2987 ZZZ= -4.2228 XYY= -4.4372 XXY= 4.1383 XXZ= 0.0927 XZZ= -0.3782 YZZ= 2.0529 YYZ= 1.1949 XYZ= 1.5693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.2330 YYYY= -384.6387 ZZZZ= -245.2501 XXXY= 3.0034 XXXZ= -3.9532 YYYX= -7.8186 YYYZ= -6.6748 ZZZX= -1.8249 ZZZY= 0.4901 XXYY= -212.6644 XXZZ= -196.8291 YYZZ= -102.1418 XXYZ= 1.4937 YYXZ= 1.1975 ZZXY= -1.7415 N-N= 4.152435609744D+02 E-N=-1.732895422250D+03 KE= 3.844591313450D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.49719 0.17741 0.16585 2 C(13) -0.00122 -1.37244 -0.48972 -0.45780 3 H(1) 0.00004 0.18350 0.06548 0.06121 4 H(1) -0.00007 -0.32888 -0.11735 -0.10970 5 C(13) 0.01317 14.80556 5.28299 4.93860 6 C(13) -0.02196 -24.68813 -8.80934 -8.23507 7 H(1) 0.02856 127.64247 45.54600 42.57694 8 H(1) 0.00419 18.73051 6.68351 6.24782 9 C(13) 0.05001 56.21546 20.05907 18.75146 10 H(1) -0.01133 -50.63063 -18.06627 -16.88856 11 C(13) -0.02326 -26.14438 -9.32896 -8.72083 12 H(1) 0.02935 131.19176 46.81248 43.76086 13 H(1) 0.00988 44.18110 15.76491 14.73723 14 H(1) 0.00403 18.01469 6.42809 6.00905 15 C(13) -0.00114 -1.28680 -0.45916 -0.42923 16 H(1) 0.00004 0.17060 0.06088 0.05691 17 H(1) 0.00008 0.34452 0.12293 0.11492 18 H(1) 0.00019 0.84421 0.30124 0.28160 19 O(17) 0.00075 -0.45406 -0.16202 -0.15146 20 O(17) 0.00334 -2.02186 -0.72145 -0.67442 21 H(1) -0.00334 -14.90846 -5.31971 -4.97293 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001537 -0.001234 -0.000303 2 Atom 0.002494 0.000522 -0.003016 3 Atom 0.002973 -0.000668 -0.002305 4 Atom 0.002625 -0.001102 -0.001523 5 Atom 0.033253 -0.013178 -0.020075 6 Atom 0.001136 0.009314 -0.010450 7 Atom -0.000025 0.007329 -0.007305 8 Atom -0.003563 0.000095 0.003468 9 Atom -0.465789 0.570040 -0.104251 10 Atom -0.066466 0.008399 0.058067 11 Atom 0.009919 -0.000635 -0.009284 12 Atom 0.007999 0.000109 -0.008107 13 Atom 0.001859 -0.007553 0.005694 14 Atom 0.015963 -0.007881 -0.008081 15 Atom 0.005367 -0.003086 -0.002281 16 Atom 0.003072 -0.002414 -0.000659 17 Atom 0.003441 -0.003870 0.000430 18 Atom 0.003006 -0.001706 -0.001301 19 Atom 0.029246 -0.013646 -0.015600 20 Atom 0.097628 -0.008257 -0.089371 21 Atom 0.014992 0.006910 -0.021902 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001432 -0.002535 0.001056 2 Atom -0.002912 -0.001080 -0.000507 3 Atom -0.002178 -0.001109 0.000073 4 Atom -0.000653 -0.000861 0.000037 5 Atom 0.011705 -0.000100 0.001039 6 Atom -0.011723 -0.005154 -0.002877 7 Atom -0.010694 -0.001934 -0.000974 8 Atom -0.005831 -0.008594 0.010109 9 Atom 0.281696 -0.175449 -0.687088 10 Atom 0.018672 0.003250 0.025606 11 Atom 0.012776 0.005317 -0.004401 12 Atom 0.009598 0.003359 -0.000007 13 Atom 0.002369 0.012822 0.003876 14 Atom -0.005219 0.001579 -0.001289 15 Atom 0.000479 0.004073 -0.000397 16 Atom -0.001211 0.003837 -0.000737 17 Atom 0.002849 0.006886 0.001447 18 Atom 0.000527 0.001809 0.000087 19 Atom 0.014520 -0.006329 -0.006092 20 Atom 0.124694 -0.032754 -0.017513 21 Atom 0.028671 -0.002353 -0.011084 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -1.113 -0.397 -0.371 0.5224 -0.1603 0.8375 1 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.3602 0.9317 -0.0464 Bcc 0.0039 2.095 0.748 0.699 0.7729 -0.3259 -0.5445 Baa -0.0036 -0.482 -0.172 -0.161 0.3173 0.3340 0.8876 2 C(13) Bbb -0.0010 -0.139 -0.050 -0.046 0.4803 0.7504 -0.4540 Bcc 0.0046 0.621 0.222 0.207 0.8177 -0.5704 -0.0777 Baa -0.0026 -1.407 -0.502 -0.469 0.2926 0.2900 0.9112 3 H(1) Bbb -0.0015 -0.811 -0.289 -0.271 0.3258 0.8657 -0.3801 Bcc 0.0042 2.218 0.792 0.740 0.8990 -0.4081 -0.1588 Baa -0.0017 -0.913 -0.326 -0.305 0.2169 0.1734 0.9607 4 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 0.1205 0.9718 -0.2026 Bcc 0.0029 1.548 0.552 0.516 0.9687 -0.1597 -0.1899 Baa -0.0203 -2.727 -0.973 -0.910 0.0510 -0.2251 0.9730 5 C(13) Bbb -0.0157 -2.109 -0.753 -0.703 -0.2257 0.9464 0.2308 Bcc 0.0360 4.836 1.726 1.613 0.9728 0.2314 0.0025 Baa -0.0149 -2.002 -0.714 -0.668 0.5020 0.3374 0.7963 6 C(13) Bbb -0.0027 -0.367 -0.131 -0.123 0.6383 0.4767 -0.6044 Bcc 0.0177 2.369 0.845 0.790 -0.5835 0.8118 0.0239 Baa -0.0096 -5.138 -1.833 -1.714 0.6037 0.4196 0.6779 7 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 -0.5449 -0.4036 0.7350 Bcc 0.0150 7.985 2.849 2.663 -0.5820 0.8131 0.0150 Baa -0.0096 -5.115 -1.825 -1.706 0.6736 -0.2997 0.6756 8 H(1) Bbb -0.0076 -4.053 -1.446 -1.352 0.5890 0.7698 -0.2459 Bcc 0.0172 9.168 3.271 3.058 -0.4464 0.5636 0.6951 Baa -0.5375 -72.128 -25.737 -24.059 0.9773 -0.1886 0.0967 9 C(13) Bbb -0.5325 -71.450 -25.495 -23.833 0.0172 0.5257 0.8505 Bcc 1.0700 143.578 51.232 47.892 0.2112 0.8295 -0.5170 Baa -0.0709 -37.842 -13.503 -12.623 0.9715 -0.2359 0.0223 10 H(1) Bbb 0.0012 0.654 0.233 0.218 0.2240 0.8837 -0.4109 Bcc 0.0697 37.188 13.270 12.405 0.0772 0.4042 0.9114 Baa -0.0159 -2.134 -0.762 -0.712 -0.4236 0.5597 0.7123 11 C(13) Bbb -0.0027 -0.363 -0.130 -0.121 0.3425 -0.6290 0.6979 Bcc 0.0186 2.498 0.891 0.833 0.8386 0.5396 0.0747 Baa -0.0095 -5.084 -1.814 -1.696 -0.3627 0.3618 0.8588 12 H(1) Bbb -0.0052 -2.798 -0.998 -0.933 -0.4227 0.7574 -0.4977 Bcc 0.0148 7.882 2.813 2.629 0.8305 0.5435 0.1218 Baa -0.0096 -5.126 -1.829 -1.710 -0.6012 -0.4932 0.6288 13 H(1) Bbb -0.0079 -4.234 -1.511 -1.412 -0.4800 0.8520 0.2093 Bcc 0.0175 9.360 3.340 3.122 0.6389 0.1760 0.7489 Baa -0.0096 -5.124 -1.828 -1.709 0.1330 0.8200 0.5567 14 H(1) Bbb -0.0076 -4.045 -1.443 -1.349 -0.1738 -0.5337 0.8276 Bcc 0.0172 9.169 3.272 3.058 0.9758 -0.2068 0.0715 Baa -0.0043 -0.577 -0.206 -0.192 -0.3703 0.4179 0.8296 15 C(13) Bbb -0.0028 -0.381 -0.136 -0.127 0.1425 0.9081 -0.3938 Bcc 0.0071 0.958 0.342 0.319 0.9179 0.0276 0.3958 Baa -0.0031 -1.633 -0.583 -0.545 -0.5359 -0.0423 0.8432 16 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.1227 0.9842 0.1274 Bcc 0.0057 3.052 1.089 1.018 0.8353 -0.1717 0.5223 Baa -0.0055 -2.959 -1.056 -0.987 0.6119 -0.5452 -0.5730 17 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.2000 0.8076 -0.5548 Bcc 0.0097 5.178 1.848 1.727 0.7652 0.2249 0.6032 Baa -0.0020 -1.067 -0.381 -0.356 -0.3497 0.3739 0.8590 18 H(1) Bbb -0.0017 -0.916 -0.327 -0.305 0.0440 0.9225 -0.3836 Bcc 0.0037 1.983 0.707 0.661 0.9358 0.0964 0.3391 Baa -0.0214 1.551 0.553 0.517 -0.1364 0.7555 0.6408 19 O(17) Bbb -0.0135 0.976 0.348 0.326 0.3092 -0.5821 0.7521 Bcc 0.0349 -2.527 -0.902 -0.843 0.9412 0.3007 -0.1542 Baa -0.0964 6.979 2.490 2.328 0.3811 -0.3707 0.8469 20 O(17) Bbb -0.0887 6.418 2.290 2.141 -0.4126 0.7516 0.5146 Bcc 0.1851 -13.396 -4.780 -4.469 0.8274 0.5456 -0.1335 Baa -0.0278 -14.855 -5.301 -4.955 -0.2892 0.4991 0.8168 21 H(1) Bbb -0.0134 -7.137 -2.547 -2.381 0.6120 -0.5597 0.5587 Bcc 0.0412 21.992 7.847 7.336 0.7361 0.6615 -0.1436 --------------------------------------------------------------------------------- 1\1\GINC-NODE130\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M017\\0,2\H,1.62842517 21,-1.4105853597,-1.6858551947\C,1.8778218636,-1.2476861024,-0.6376305 235\H,1.8690646512,-2.2091910812,-0.1251943366\H,2.8819742702,-0.83063 41831,-0.5808065004\C,0.8754944958,-0.3022210785,0.0131178212\C,-0.538 5143171,-0.9081960151,-0.0927043491\H,-0.5160817823,-1.8641937184,0.45 39084028\H,-0.7125394158,-1.1686352266,-1.1405370182\C,-1.672746912,-0 .0840441613,0.4060821962\H,-1.5808735685,0.3835923173,1.3788796697\C,- 3.036584682,-0.2686211405,-0.154636983\H,-3.4762052905,-1.2231136629,0 .167779758\H,-3.0198743568,-0.2918861948,-1.2469548006\H,-3.7184679253 ,0.5190807271,0.1638176113\C,1.2809232703,0.0039610682,1.4478974007\H, 1.2787741347,-0.9153203063,2.0343675092\H,0.608153118,0.7175796895,1.9 159106895\H,2.2848224185,0.4264129065,1.4660092317\O,0.9745968273,0.86 39532063,-0.8196215384\O,0.2891214473,1.9663220125,-0.2451968488\H,-0. 6390874187,1.7433673035,-0.410412197\\Version=EM64L-G09RevD.01\State=2 -A\HF=-386.7945265\S2=0.754903\S2-1=0.\S2A=0.750019\RMSD=6.580e-09\RMS F=5.138e-06\Dipole=-0.6451935,-0.9007908,0.347317\Quadrupole=2.1557613 ,-1.966639,-0.1891223,-2.7072875,1.1111672,0.9391779\PG=C01 [X(C6H13O2 )]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 5 days 6 hours 24 minutes 3.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 22:18:49 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-15-p17-avtz.chk" ---- M017 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.6284251721,-1.4105853597,-1.6858551947 C,0,1.8778218636,-1.2476861024,-0.6376305235 H,0,1.8690646512,-2.2091910812,-0.1251943366 H,0,2.8819742702,-0.8306341831,-0.5808065004 C,0,0.8754944958,-0.3022210785,0.0131178212 C,0,-0.5385143171,-0.9081960151,-0.0927043491 H,0,-0.5160817823,-1.8641937184,0.4539084028 H,0,-0.7125394158,-1.1686352266,-1.1405370182 C,0,-1.672746912,-0.0840441613,0.4060821962 H,0,-1.5808735685,0.3835923173,1.3788796697 C,0,-3.036584682,-0.2686211405,-0.154636983 H,0,-3.4762052905,-1.2231136629,0.167779758 H,0,-3.0198743568,-0.2918861948,-1.2469548006 H,0,-3.7184679253,0.5190807271,0.1638176113 C,0,1.2809232703,0.0039610682,1.4478974007 H,0,1.2787741347,-0.9153203063,2.0343675092 H,0,0.608153118,0.7175796895,1.9159106895 H,0,2.2848224185,0.4264129065,1.4660092317 O,0,0.9745968273,0.8639532063,-0.8196215384 O,0,0.2891214473,1.9663220125,-0.2451968488 H,0,-0.6390874187,1.7433673035,-0.410412197 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5238 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.542 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5221 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4364 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1015 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0936 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4881 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4861 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0992 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0927 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4195 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9688 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5809 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.574 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6707 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7164 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.962 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2849 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.271 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.6195 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.1676 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.8298 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.0309 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 111.3951 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.7589 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.773 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.2761 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.7847 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2607 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3745 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.3878 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.2803 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.0525 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.3592 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.456 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.9821 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.3105 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.9645 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4925 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.6866 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.9112 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 109.8261 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.7092 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.652 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 107.982 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 111.2579 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 102.4115 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 59.2843 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -175.916 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -57.2403 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -60.6742 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 64.1255 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -177.1989 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.4435 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -55.7568 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 62.9189 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 61.2215 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -52.0355 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -175.8996 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -62.2798 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -175.5368 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 60.599 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 172.6369 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 59.3799 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -64.4842 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.2196 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 177.0423 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 57.1258 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 60.5318 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.2063 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.8771 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -175.1295 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 64.1323 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.7842 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -169.5296 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 74.496 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -51.4048 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -47.6328 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 153.2096 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 73.956 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -85.2016 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -170.6826 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 30.1599 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 71.0326 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -47.5034 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -169.25 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -88.1934 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 153.2707 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 31.524 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -75.2324 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628425 -1.410585 -1.685855 2 6 0 1.877822 -1.247686 -0.637631 3 1 0 1.869065 -2.209191 -0.125194 4 1 0 2.881974 -0.830634 -0.580807 5 6 0 0.875494 -0.302221 0.013118 6 6 0 -0.538514 -0.908196 -0.092704 7 1 0 -0.516082 -1.864194 0.453908 8 1 0 -0.712539 -1.168635 -1.140537 9 6 0 -1.672747 -0.084044 0.406082 10 1 0 -1.580874 0.383592 1.378880 11 6 0 -3.036585 -0.268621 -0.154637 12 1 0 -3.476205 -1.223114 0.167780 13 1 0 -3.019874 -0.291886 -1.246955 14 1 0 -3.718468 0.519081 0.163818 15 6 0 1.280923 0.003961 1.447897 16 1 0 1.278774 -0.915320 2.034368 17 1 0 0.608153 0.717580 1.915911 18 1 0 2.284822 0.426413 1.466009 19 8 0 0.974597 0.863953 -0.819622 20 8 0 0.289121 1.966322 -0.245197 21 1 0 -0.639087 1.743367 -0.410412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089729 0.000000 3 H 1.769559 1.089568 0.000000 4 H 1.768859 1.088799 1.770307 0.000000 5 C 2.163766 1.523823 2.154727 2.158223 0.000000 6 C 2.736083 2.500176 2.736801 3.456010 1.542020 7 H 3.063211 2.702279 2.478569 3.699414 2.137882 8 H 2.415787 2.639912 2.962829 3.653501 2.145564 9 C 4.127184 3.879425 4.164485 4.719834 2.587577 10 H 4.786572 4.323188 4.570212 5.023119 2.892990 11 C 5.040935 5.034207 5.275611 5.960438 3.915818 12 H 5.434000 5.414323 5.443353 6.414115 4.450759 13 H 4.801126 5.027152 5.369928 5.963709 4.094116 14 H 5.977806 5.923027 6.224750 6.778055 4.669233 15 C 3.455735 2.504463 2.778232 2.715797 1.522075 16 H 3.769297 2.758423 2.585779 3.068641 2.150343 17 H 4.306130 3.463366 3.784441 3.714946 2.175336 18 H 3.706706 2.719110 3.106637 2.475119 2.151280 19 O 2.520194 2.303900 3.275136 2.562567 1.436398 20 O 3.908035 3.606636 4.466042 3.828640 2.357297 21 H 4.088494 3.915720 4.689871 4.364905 2.580265 6 7 8 9 10 6 C 0.000000 7 H 1.101463 0.000000 8 H 1.093648 1.750615 0.000000 9 C 1.488119 2.123463 2.119049 0.000000 10 H 2.218285 2.653657 3.083971 1.083263 0.000000 11 C 2.579389 3.044522 2.680151 1.486112 2.212725 12 H 2.965983 3.042233 3.058187 2.146329 2.764154 13 H 2.805224 3.410874 2.470589 2.142541 3.069528 14 H 3.495000 4.002428 3.685829 2.146492 2.462528 15 C 2.552614 2.776192 3.471148 3.133256 2.887692 16 H 2.797682 2.572882 3.756264 3.471860 3.208492 17 H 2.827106 3.172839 3.826736 2.850384 2.278549 18 H 3.490272 3.757165 4.280472 4.128725 3.866915 19 O 2.440989 3.359581 2.660983 3.067487 3.405082 20 O 2.995178 3.976173 3.410706 2.911545 2.939309 21 H 2.672422 3.711695 3.003038 2.252676 2.436702 11 12 13 14 15 11 C 0.000000 12 H 1.099216 0.000000 13 H 1.092693 1.754108 0.000000 14 H 1.089428 1.758962 1.770870 0.000000 15 C 4.613382 5.076878 5.083957 5.187304 0.000000 16 H 4.881832 5.117491 5.443723 5.525296 1.090427 17 H 4.306260 4.848117 4.917858 4.672139 1.086696 18 H 5.605974 6.131540 6.001328 6.143597 1.089315 19 O 4.220723 5.014025 4.180237 4.807385 2.444395 20 O 4.007929 4.951842 4.129464 4.280487 2.775085 21 H 3.140304 4.145305 3.241945 3.363213 3.188305 16 17 18 19 20 16 H 0.000000 17 H 1.769216 0.000000 18 H 1.770710 1.760230 0.000000 19 O 3.376920 2.763846 2.670626 0.000000 20 O 3.805219 2.516252 3.046698 1.419527 0.000000 21 H 4.089469 2.831895 3.715451 1.882763 0.968802 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 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 1 0 1.647860 -1.370454 -1.696511 2 6 0 1.894228 -1.218020 -0.645998 3 1 0 1.893361 -2.185696 -0.145237 4 1 0 2.894503 -0.792689 -0.582540 5 6 0 0.882473 -0.289535 0.014536 6 6 0 -0.525869 -0.906854 -0.100852 7 1 0 -0.495648 -1.869156 0.434200 8 1 0 -0.695992 -1.156145 -1.152032 9 6 0 -1.668207 -0.099013 0.406056 10 1 0 -1.581985 0.357622 1.384580 11 6 0 -3.029497 -0.289026 -0.159022 12 1 0 -3.460991 -1.251259 0.151134 13 1 0 -3.010960 -0.298920 -1.251513 14 1 0 -3.718909 0.488611 0.167847 15 6 0 1.283005 0.002888 1.453555 16 1 0 1.288257 -0.923405 2.028866 17 1 0 0.603150 0.704723 1.929090 18 1 0 2.283036 0.434085 1.478368 19 8 0 0.972315 0.887474 -0.803887 20 8 0 0.276101 1.976613 -0.217270 21 1 0 -0.649819 1.747351 -0.386644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7218496 1.4095902 1.2035688 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 415.2569230809 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 415.2435609744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p17-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -386.794526535 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.14143365D+03 **** Warning!!: The largest beta MO coefficient is 0.14060943D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.62D+01 1.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.14D+00 2.98D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.83D-01 7.62D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 5.71D-03 9.54D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 6.72D-05 6.41D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 7.63D-07 7.53D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 9.87D-09 6.81D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.05D-10 5.57D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.07D-12 6.22D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.08D-14 8.63D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 3.01D-15 5.50D-09. 3 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 2.98D-15 4.48D-09. 3 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 1.91D-15 6.07D-09. 3 vectors produced by pass 13 Test12= 6.25D-14 1.52D-09 XBig12= 3.32D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 66 vectors. Isotropic polarizability for W= 0.000000 86.18 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30161 -19.29682 -10.35078 -10.30405 -10.29287 Alpha occ. eigenvalues -- -10.28807 -10.27844 -10.27309 -1.22621 -1.01271 Alpha occ. eigenvalues -- -0.91293 -0.86627 -0.79743 -0.79451 -0.69191 Alpha occ. eigenvalues -- -0.67097 -0.60299 -0.57354 -0.55738 -0.53943 Alpha occ. eigenvalues -- -0.53264 -0.50558 -0.50305 -0.48523 -0.46988 Alpha occ. eigenvalues -- -0.46795 -0.46014 -0.44812 -0.42994 -0.41451 Alpha occ. eigenvalues -- -0.38090 -0.34972 -0.27790 Alpha virt. eigenvalues -- 0.02698 0.03308 0.03658 0.04071 0.05179 Alpha virt. eigenvalues -- 0.05303 0.05516 0.06048 0.06459 0.07464 Alpha virt. eigenvalues -- 0.07706 0.08035 0.09020 0.09908 0.10684 Alpha virt. eigenvalues -- 0.11086 0.11453 0.12062 0.12217 0.12642 Alpha virt. eigenvalues -- 0.13131 0.13331 0.13637 0.14159 0.14447 Alpha virt. eigenvalues -- 0.14685 0.15198 0.15383 0.16255 0.16602 Alpha virt. eigenvalues -- 0.17074 0.17637 0.18301 0.18825 0.19148 Alpha virt. eigenvalues -- 0.20381 0.20914 0.21014 0.21690 0.22841 Alpha virt. eigenvalues -- 0.22856 0.23363 0.23991 0.24054 0.24515 Alpha virt. eigenvalues -- 0.25166 0.25570 0.26729 0.27036 0.27531 Alpha virt. eigenvalues -- 0.27602 0.28223 0.29040 0.29124 0.30128 Alpha virt. eigenvalues -- 0.30375 0.30901 0.31314 0.31788 0.32446 Alpha virt. eigenvalues -- 0.32850 0.33523 0.34014 0.34244 0.34941 Alpha virt. eigenvalues -- 0.35462 0.35844 0.36233 0.36738 0.36998 Alpha virt. eigenvalues -- 0.37309 0.37986 0.38394 0.39088 0.39268 Alpha virt. eigenvalues -- 0.39406 0.40129 0.40325 0.40442 0.40912 Alpha virt. eigenvalues -- 0.41156 0.42062 0.42487 0.42976 0.43110 Alpha virt. eigenvalues -- 0.43587 0.44622 0.44743 0.44844 0.45615 Alpha virt. eigenvalues -- 0.46087 0.46638 0.47098 0.47569 0.48068 Alpha virt. eigenvalues -- 0.48404 0.49262 0.49574 0.49687 0.50363 Alpha virt. eigenvalues -- 0.50685 0.51182 0.51506 0.52286 0.52928 Alpha virt. eigenvalues -- 0.53243 0.53674 0.54316 0.54640 0.55009 Alpha virt. eigenvalues -- 0.56292 0.56494 0.57209 0.57502 0.57917 Alpha virt. eigenvalues -- 0.58892 0.59225 0.59825 0.60471 0.61619 Alpha virt. eigenvalues -- 0.61942 0.62272 0.62952 0.63130 0.64116 Alpha virt. eigenvalues -- 0.64639 0.65537 0.66667 0.67398 0.67466 Alpha virt. eigenvalues -- 0.68556 0.69937 0.71003 0.71397 0.72014 Alpha virt. eigenvalues -- 0.72947 0.73314 0.74578 0.74705 0.75137 Alpha virt. eigenvalues -- 0.76386 0.77326 0.77427 0.78008 0.78289 Alpha virt. eigenvalues -- 0.79101 0.79712 0.80832 0.81347 0.81738 Alpha virt. eigenvalues -- 0.82393 0.82670 0.83103 0.83621 0.84561 Alpha virt. eigenvalues -- 0.84863 0.85353 0.85798 0.86872 0.87372 Alpha virt. eigenvalues -- 0.88140 0.88384 0.89083 0.89511 0.90503 Alpha virt. eigenvalues -- 0.90812 0.91335 0.92445 0.92714 0.93176 Alpha virt. eigenvalues -- 0.93838 0.94469 0.94812 0.94996 0.96335 Alpha virt. eigenvalues -- 0.96794 0.97641 0.97919 0.98683 0.99493 Alpha virt. eigenvalues -- 0.99818 1.00431 1.01137 1.01699 1.03293 Alpha virt. eigenvalues -- 1.03422 1.04381 1.04718 1.05650 1.06027 Alpha virt. eigenvalues -- 1.06799 1.07474 1.07959 1.07980 1.08843 Alpha virt. eigenvalues -- 1.09103 1.10455 1.10870 1.11164 1.12920 Alpha virt. eigenvalues -- 1.13436 1.13728 1.14627 1.15535 1.15860 Alpha virt. eigenvalues -- 1.16129 1.17219 1.18129 1.18713 1.19261 Alpha virt. eigenvalues -- 1.19519 1.20098 1.20884 1.22499 1.22846 Alpha virt. eigenvalues -- 1.23338 1.23459 1.24083 1.25145 1.26016 Alpha virt. eigenvalues -- 1.27175 1.27875 1.28335 1.29161 1.30187 Alpha virt. eigenvalues -- 1.30452 1.31534 1.32809 1.33523 1.34332 Alpha virt. eigenvalues -- 1.35151 1.35877 1.36786 1.37279 1.38073 Alpha virt. eigenvalues -- 1.38404 1.39510 1.40030 1.41521 1.42301 Alpha virt. eigenvalues -- 1.42714 1.43468 1.44122 1.44604 1.45930 Alpha virt. eigenvalues -- 1.46672 1.47542 1.48445 1.48737 1.49032 Alpha virt. eigenvalues -- 1.51246 1.51580 1.51850 1.52965 1.53357 Alpha virt. eigenvalues -- 1.54627 1.55228 1.55736 1.56716 1.57013 Alpha virt. eigenvalues -- 1.57613 1.58109 1.58829 1.59257 1.59851 Alpha virt. eigenvalues -- 1.60715 1.60958 1.61878 1.62606 1.63161 Alpha virt. eigenvalues -- 1.63587 1.64169 1.65469 1.65619 1.66545 Alpha virt. eigenvalues -- 1.66822 1.67628 1.68178 1.69328 1.69472 Alpha virt. eigenvalues -- 1.70906 1.71325 1.71960 1.72346 1.73272 Alpha virt. eigenvalues -- 1.74438 1.74989 1.76688 1.77134 1.78215 Alpha virt. eigenvalues -- 1.78923 1.79279 1.79644 1.80653 1.81322 Alpha virt. eigenvalues -- 1.81676 1.81793 1.82728 1.82961 1.84125 Alpha virt. eigenvalues -- 1.85242 1.86511 1.87726 1.88570 1.89130 Alpha virt. eigenvalues -- 1.89943 1.91550 1.93115 1.94037 1.95621 Alpha virt. eigenvalues -- 1.96139 1.97128 1.98275 1.98972 2.00047 Alpha virt. eigenvalues -- 2.00456 2.02210 2.03062 2.03909 2.04579 Alpha virt. eigenvalues -- 2.05231 2.07071 2.08163 2.09555 2.10564 Alpha virt. eigenvalues -- 2.11664 2.11804 2.11990 2.13155 2.13859 Alpha virt. eigenvalues -- 2.14676 2.16528 2.17004 2.18428 2.20107 Alpha virt. eigenvalues -- 2.20615 2.21820 2.22326 2.23031 2.23816 Alpha virt. eigenvalues -- 2.25432 2.26924 2.27427 2.28118 2.30344 Alpha virt. eigenvalues -- 2.31367 2.31827 2.34983 2.35478 2.36955 Alpha virt. eigenvalues -- 2.38781 2.40609 2.41282 2.42491 2.43471 Alpha virt. eigenvalues -- 2.43986 2.45077 2.46446 2.48894 2.50663 Alpha virt. eigenvalues -- 2.53357 2.55111 2.56330 2.58736 2.61011 Alpha virt. eigenvalues -- 2.62126 2.65004 2.68075 2.70230 2.72622 Alpha virt. eigenvalues -- 2.73534 2.75066 2.76814 2.78898 2.81096 Alpha virt. eigenvalues -- 2.85701 2.86142 2.92126 2.94384 2.97381 Alpha virt. eigenvalues -- 2.98380 3.01193 3.03056 3.05322 3.06514 Alpha virt. eigenvalues -- 3.08905 3.12156 3.13762 3.15853 3.18065 Alpha virt. eigenvalues -- 3.19681 3.21651 3.23947 3.24440 3.25628 Alpha virt. eigenvalues -- 3.27452 3.30070 3.31248 3.32081 3.33023 Alpha virt. eigenvalues -- 3.34888 3.36471 3.37065 3.38485 3.39067 Alpha virt. eigenvalues -- 3.40649 3.42919 3.43573 3.44082 3.45532 Alpha virt. eigenvalues -- 3.46480 3.46759 3.49270 3.50766 3.51036 Alpha virt. eigenvalues -- 3.52299 3.53264 3.54222 3.54914 3.55873 Alpha virt. eigenvalues -- 3.57550 3.58270 3.58771 3.60896 3.61626 Alpha virt. eigenvalues -- 3.62284 3.62777 3.63712 3.65577 3.66028 Alpha virt. eigenvalues -- 3.67647 3.68523 3.69319 3.70679 3.71789 Alpha virt. eigenvalues -- 3.72346 3.72671 3.73510 3.75124 3.75763 Alpha virt. eigenvalues -- 3.77414 3.78886 3.79980 3.81403 3.82498 Alpha virt. eigenvalues -- 3.83278 3.84361 3.84692 3.86197 3.87876 Alpha virt. eigenvalues -- 3.88787 3.89916 3.91512 3.92753 3.93588 Alpha virt. eigenvalues -- 3.94240 3.96419 3.96687 3.98174 3.99681 Alpha virt. eigenvalues -- 4.00610 4.01305 4.02598 4.04349 4.05083 Alpha virt. eigenvalues -- 4.05569 4.07358 4.08740 4.09955 4.11968 Alpha virt. eigenvalues -- 4.12610 4.13955 4.16831 4.17297 4.17951 Alpha virt. eigenvalues -- 4.19414 4.20718 4.21382 4.23613 4.24296 Alpha virt. eigenvalues -- 4.25722 4.27401 4.28280 4.28618 4.30906 Alpha virt. eigenvalues -- 4.32484 4.33456 4.36277 4.36870 4.38245 Alpha virt. eigenvalues -- 4.39196 4.41438 4.44376 4.44958 4.45999 Alpha virt. eigenvalues -- 4.47928 4.49875 4.50790 4.51636 4.54705 Alpha virt. eigenvalues -- 4.55060 4.56778 4.58207 4.58868 4.60730 Alpha virt. eigenvalues -- 4.61661 4.62807 4.63950 4.66298 4.66524 Alpha virt. eigenvalues -- 4.67757 4.68668 4.70275 4.72241 4.73528 Alpha virt. eigenvalues -- 4.74191 4.76600 4.79449 4.80521 4.81197 Alpha virt. eigenvalues -- 4.81656 4.84523 4.85525 4.86827 4.88690 Alpha virt. eigenvalues -- 4.90109 4.90444 4.93407 4.93933 4.96759 Alpha virt. eigenvalues -- 4.98448 4.99641 5.01760 5.02302 5.03473 Alpha virt. eigenvalues -- 5.04319 5.06331 5.08167 5.08358 5.09462 Alpha virt. eigenvalues -- 5.11911 5.13561 5.14331 5.16398 5.16463 Alpha virt. eigenvalues -- 5.16916 5.18946 5.21290 5.22203 5.25492 Alpha virt. eigenvalues -- 5.25576 5.26317 5.27525 5.28503 5.29048 Alpha virt. eigenvalues -- 5.30960 5.33047 5.35189 5.36258 5.37043 Alpha virt. eigenvalues -- 5.39872 5.40323 5.41849 5.47150 5.49644 Alpha virt. eigenvalues -- 5.51354 5.51848 5.53440 5.54731 5.58694 Alpha virt. eigenvalues -- 5.59779 5.61396 5.65423 5.67425 5.71832 Alpha virt. eigenvalues -- 5.75211 5.75564 5.81419 5.84296 5.86257 Alpha virt. eigenvalues -- 5.88077 5.89732 5.90953 5.95866 5.96932 Alpha virt. eigenvalues -- 6.00448 6.03130 6.04009 6.06313 6.08236 Alpha virt. eigenvalues -- 6.10235 6.12702 6.23255 6.36600 6.38948 Alpha virt. eigenvalues -- 6.39358 6.44294 6.51581 6.53710 6.56066 Alpha virt. eigenvalues -- 6.58953 6.59671 6.62708 6.64996 6.68948 Alpha virt. eigenvalues -- 6.70861 6.74710 6.76633 6.80361 6.85527 Alpha virt. eigenvalues -- 6.99649 7.02959 7.05179 7.06697 7.06923 Alpha virt. eigenvalues -- 7.10755 7.16797 7.23086 7.37979 7.43842 Alpha virt. eigenvalues -- 7.50379 7.70527 7.77666 7.85869 8.24391 Alpha virt. eigenvalues -- 8.44429 15.66372 15.81274 16.59264 17.22285 Alpha virt. eigenvalues -- 17.52031 18.11462 18.60301 19.84488 Beta occ. eigenvalues -- -19.30154 -19.29582 -10.35039 -10.29361 -10.29320 Beta occ. eigenvalues -- -10.28873 -10.27844 -10.27312 -1.22493 -1.01108 Beta occ. eigenvalues -- -0.90127 -0.85841 -0.79540 -0.79404 -0.67922 Beta occ. eigenvalues -- -0.65962 -0.60068 -0.57084 -0.55377 -0.53514 Beta occ. eigenvalues -- -0.52122 -0.50267 -0.49445 -0.48113 -0.46740 Beta occ. eigenvalues -- -0.46506 -0.45864 -0.44479 -0.42752 -0.41146 Beta occ. eigenvalues -- -0.37488 -0.34785 Beta virt. eigenvalues -- 0.00483 0.03099 0.03457 0.03819 0.04406 Beta virt. eigenvalues -- 0.05303 0.05500 0.05847 0.06408 0.06648 Beta virt. eigenvalues -- 0.07587 0.07941 0.08332 0.09209 0.10017 Beta virt. eigenvalues -- 0.10833 0.11224 0.11582 0.12231 0.12370 Beta virt. eigenvalues -- 0.12892 0.13285 0.13474 0.13833 0.14347 Beta virt. eigenvalues -- 0.14558 0.14893 0.15336 0.15751 0.16346 Beta virt. eigenvalues -- 0.16773 0.17261 0.17846 0.18514 0.18946 Beta virt. eigenvalues -- 0.19309 0.20574 0.21111 0.21179 0.21877 Beta virt. eigenvalues -- 0.22971 0.23023 0.23576 0.24304 0.24441 Beta virt. eigenvalues -- 0.24694 0.25318 0.25726 0.26845 0.27225 Beta virt. eigenvalues -- 0.27621 0.27746 0.28461 0.29218 0.29301 Beta virt. eigenvalues -- 0.30360 0.30490 0.31021 0.31538 0.31947 Beta virt. eigenvalues -- 0.32749 0.33064 0.33757 0.34230 0.34427 Beta virt. eigenvalues -- 0.35141 0.35674 0.36002 0.36343 0.36902 Beta virt. eigenvalues -- 0.37089 0.37665 0.38066 0.38666 0.39282 Beta virt. eigenvalues -- 0.39516 0.39565 0.40252 0.40494 0.40610 Beta virt. eigenvalues -- 0.41009 0.41323 0.42146 0.42615 0.43093 Beta virt. eigenvalues -- 0.43217 0.43710 0.44660 0.44913 0.44988 Beta virt. eigenvalues -- 0.45776 0.46227 0.46789 0.47451 0.47889 Beta virt. eigenvalues -- 0.48175 0.48497 0.49329 0.49679 0.49956 Beta virt. eigenvalues -- 0.50537 0.50776 0.51310 0.51732 0.52437 Beta virt. eigenvalues -- 0.53049 0.53332 0.53767 0.54466 0.54681 Beta virt. eigenvalues -- 0.55189 0.56498 0.56630 0.57237 0.57632 Beta virt. eigenvalues -- 0.57942 0.58909 0.59403 0.60044 0.60612 Beta virt. eigenvalues -- 0.61755 0.62171 0.62333 0.63069 0.63205 Beta virt. eigenvalues -- 0.64185 0.64749 0.65576 0.66719 0.67378 Beta virt. eigenvalues -- 0.67748 0.68699 0.70018 0.71080 0.71522 Beta virt. eigenvalues -- 0.72185 0.73037 0.73328 0.74672 0.74826 Beta virt. eigenvalues -- 0.75214 0.76419 0.77438 0.77534 0.78116 Beta virt. eigenvalues -- 0.78380 0.79260 0.79743 0.80855 0.81390 Beta virt. eigenvalues -- 0.81821 0.82439 0.82746 0.83265 0.83691 Beta virt. eigenvalues -- 0.84707 0.85019 0.85342 0.85882 0.86998 Beta virt. eigenvalues -- 0.87539 0.88165 0.88552 0.89242 0.89644 Beta virt. eigenvalues -- 0.90582 0.90882 0.91415 0.92515 0.92819 Beta virt. eigenvalues -- 0.93215 0.93843 0.94584 0.94958 0.95161 Beta virt. eigenvalues -- 0.96464 0.96836 0.97742 0.97973 0.98712 Beta virt. eigenvalues -- 0.99609 0.99865 1.00518 1.01192 1.01939 Beta virt. eigenvalues -- 1.03367 1.03589 1.04392 1.04831 1.05848 Beta virt. eigenvalues -- 1.06047 1.06837 1.07516 1.07970 1.08032 Beta virt. eigenvalues -- 1.08928 1.09212 1.10658 1.10897 1.11240 Beta virt. eigenvalues -- 1.13000 1.13484 1.13816 1.14661 1.15662 Beta virt. eigenvalues -- 1.15890 1.16169 1.17294 1.18225 1.18801 Beta virt. eigenvalues -- 1.19381 1.19627 1.20166 1.20888 1.22715 Beta virt. eigenvalues -- 1.22939 1.23407 1.23568 1.24136 1.25228 Beta virt. eigenvalues -- 1.26058 1.27225 1.27910 1.28343 1.29227 Beta virt. eigenvalues -- 1.30274 1.30579 1.31683 1.32875 1.33540 Beta virt. eigenvalues -- 1.34418 1.35241 1.35951 1.36806 1.37300 Beta virt. eigenvalues -- 1.38270 1.38438 1.39509 1.40109 1.41549 Beta virt. eigenvalues -- 1.42316 1.42857 1.43511 1.44257 1.44834 Beta virt. eigenvalues -- 1.46033 1.47065 1.47715 1.48504 1.48828 Beta virt. eigenvalues -- 1.49028 1.51311 1.51660 1.51889 1.53053 Beta virt. eigenvalues -- 1.53362 1.54687 1.55439 1.55836 1.56904 Beta virt. eigenvalues -- 1.57094 1.57727 1.58245 1.58966 1.59354 Beta virt. eigenvalues -- 1.59900 1.60854 1.61059 1.61960 1.62749 Beta virt. eigenvalues -- 1.63262 1.63742 1.64240 1.65501 1.65828 Beta virt. eigenvalues -- 1.66653 1.66988 1.67738 1.68258 1.69488 Beta virt. eigenvalues -- 1.69554 1.70952 1.71614 1.72164 1.72528 Beta virt. eigenvalues -- 1.73472 1.74603 1.75294 1.76796 1.77308 Beta virt. eigenvalues -- 1.78478 1.79088 1.79371 1.79895 1.80908 Beta virt. eigenvalues -- 1.81373 1.81866 1.81914 1.82841 1.83327 Beta virt. eigenvalues -- 1.84229 1.85417 1.86615 1.87797 1.88648 Beta virt. eigenvalues -- 1.89233 1.90182 1.91931 1.93444 1.94303 Beta virt. eigenvalues -- 1.95796 1.96234 1.97249 1.98407 1.99165 Beta virt. eigenvalues -- 2.00198 2.00573 2.02640 2.03199 2.03971 Beta virt. eigenvalues -- 2.04679 2.05293 2.07150 2.08356 2.09714 Beta virt. eigenvalues -- 2.10863 2.11703 2.12003 2.12090 2.13202 Beta virt. eigenvalues -- 2.14195 2.14788 2.16747 2.17249 2.18529 Beta virt. eigenvalues -- 2.20199 2.20837 2.21930 2.22543 2.23113 Beta virt. eigenvalues -- 2.24191 2.25465 2.27268 2.27600 2.28224 Beta virt. eigenvalues -- 2.30700 2.31405 2.32003 2.35116 2.35595 Beta virt. eigenvalues -- 2.37128 2.38980 2.40717 2.41350 2.42815 Beta virt. eigenvalues -- 2.43660 2.44137 2.45324 2.46598 2.49105 Beta virt. eigenvalues -- 2.50834 2.53511 2.55230 2.56422 2.59021 Beta virt. eigenvalues -- 2.61120 2.62329 2.65134 2.68211 2.70415 Beta virt. eigenvalues -- 2.72919 2.73594 2.75415 2.76908 2.78962 Beta virt. eigenvalues -- 2.81378 2.85815 2.86426 2.92391 2.94476 Beta virt. eigenvalues -- 2.97490 2.98538 3.01387 3.03421 3.05894 Beta virt. eigenvalues -- 3.07701 3.09135 3.12492 3.14041 3.16647 Beta virt. eigenvalues -- 3.18394 3.19913 3.21958 3.24275 3.24646 Beta virt. eigenvalues -- 3.25945 3.28079 3.30485 3.32449 3.32541 Beta virt. eigenvalues -- 3.33335 3.35524 3.36841 3.37267 3.38866 Beta virt. eigenvalues -- 3.39709 3.41089 3.43357 3.44059 3.44275 Beta virt. eigenvalues -- 3.46354 3.46744 3.47186 3.49793 3.50867 Beta virt. eigenvalues -- 3.51425 3.52465 3.53661 3.54557 3.55301 Beta virt. eigenvalues -- 3.56443 3.57908 3.58616 3.59169 3.61367 Beta virt. eigenvalues -- 3.61870 3.62727 3.63254 3.63973 3.65949 Beta virt. eigenvalues -- 3.66128 3.68064 3.68823 3.69629 3.70927 Beta virt. eigenvalues -- 3.72161 3.72869 3.73019 3.73784 3.75794 Beta virt. eigenvalues -- 3.76261 3.77932 3.79401 3.80389 3.81658 Beta virt. eigenvalues -- 3.83384 3.83759 3.84717 3.85168 3.86708 Beta virt. eigenvalues -- 3.88281 3.89212 3.90427 3.92082 3.93128 Beta virt. eigenvalues -- 3.93861 3.94974 3.96882 3.97048 3.98460 Beta virt. eigenvalues -- 4.00023 4.01004 4.02173 4.02863 4.04848 Beta virt. eigenvalues -- 4.05442 4.05810 4.07437 4.09121 4.10655 Beta virt. eigenvalues -- 4.12233 4.13016 4.14109 4.17006 4.17532 Beta virt. eigenvalues -- 4.18281 4.19702 4.21208 4.21671 4.23931 Beta virt. eigenvalues -- 4.24732 4.25938 4.27516 4.28655 4.28871 Beta virt. eigenvalues -- 4.31045 4.32745 4.33741 4.36573 4.37217 Beta virt. eigenvalues -- 4.38678 4.39655 4.41618 4.44606 4.45180 Beta virt. eigenvalues -- 4.46193 4.48222 4.50137 4.51038 4.51895 Beta virt. eigenvalues -- 4.55021 4.55321 4.57034 4.58539 4.59303 Beta virt. eigenvalues -- 4.61011 4.61987 4.63092 4.64094 4.66491 Beta virt. eigenvalues -- 4.66715 4.67887 4.69043 4.70477 4.72472 Beta virt. eigenvalues -- 4.73720 4.74510 4.76888 4.79704 4.80700 Beta virt. eigenvalues -- 4.81394 4.81860 4.84777 4.85878 4.87025 Beta virt. eigenvalues -- 4.88970 4.90309 4.90652 4.93827 4.94432 Beta virt. eigenvalues -- 4.96982 4.98813 4.99995 5.01859 5.02859 Beta virt. eigenvalues -- 5.03786 5.04456 5.06591 5.08292 5.08479 Beta virt. eigenvalues -- 5.09866 5.11978 5.13907 5.14529 5.16633 Beta virt. eigenvalues -- 5.16881 5.17189 5.19264 5.21785 5.22367 Beta virt. eigenvalues -- 5.25636 5.26018 5.26471 5.27831 5.28673 Beta virt. eigenvalues -- 5.29448 5.31080 5.33320 5.35467 5.36452 Beta virt. eigenvalues -- 5.37192 5.40009 5.40489 5.42127 5.47318 Beta virt. eigenvalues -- 5.49817 5.51547 5.52284 5.53762 5.54976 Beta virt. eigenvalues -- 5.58795 5.60002 5.61538 5.65646 5.67565 Beta virt. eigenvalues -- 5.71979 5.75576 5.76071 5.81545 5.84399 Beta virt. eigenvalues -- 5.86499 5.88201 5.89990 5.91054 5.95982 Beta virt. eigenvalues -- 5.97216 6.00551 6.03341 6.04228 6.06460 Beta virt. eigenvalues -- 6.08530 6.10353 6.12818 6.23348 6.36972 Beta virt. eigenvalues -- 6.39191 6.39639 6.44410 6.51741 6.53908 Beta virt. eigenvalues -- 6.56255 6.59010 6.59752 6.62799 6.65024 Beta virt. eigenvalues -- 6.69003 6.70951 6.74742 6.76701 6.80391 Beta virt. eigenvalues -- 6.85589 6.99772 7.03051 7.05320 7.06823 Beta virt. eigenvalues -- 7.06981 7.10882 7.16943 7.23226 7.38102 Beta virt. eigenvalues -- 7.43953 7.50432 7.70641 7.77759 7.85957 Beta virt. eigenvalues -- 8.24580 8.44459 15.66413 15.81369 16.60696 Beta virt. eigenvalues -- 17.22396 17.52096 18.11471 18.60487 19.84748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427730 0.495674 -0.007976 0.001678 -0.123604 -0.038305 2 C 0.495674 6.931853 0.415409 0.407991 -0.706399 -0.024191 3 H -0.007976 0.415409 0.401575 -0.025611 -0.032917 -0.013486 4 H 0.001678 0.407991 -0.025611 0.406100 -0.036503 0.006359 5 C -0.123604 -0.706399 -0.032917 -0.036503 6.654108 -0.474107 6 C -0.038305 -0.024191 -0.013486 0.006359 -0.474107 6.320432 7 H 0.003128 -0.008215 -0.016213 0.001400 0.074066 0.281257 8 H -0.039058 -0.094764 0.001195 -0.002229 -0.220928 0.651422 9 C 0.002849 -0.008608 0.010944 -0.002191 0.073347 -0.255502 10 H 0.000675 -0.003448 0.000474 0.000163 -0.005605 -0.009663 11 C -0.001439 -0.006993 -0.000384 0.000476 -0.047143 0.038136 12 H 0.000140 0.000063 -0.000001 -0.000016 0.003676 0.002312 13 H 0.000176 -0.000407 -0.000090 0.000204 0.009975 -0.014199 14 H -0.000273 0.000524 0.000077 0.000014 -0.013089 0.004718 15 C 0.005294 -0.036157 -0.009399 -0.025397 -0.579279 0.015749 16 H -0.000811 -0.011868 -0.002336 -0.000720 0.094379 -0.023484 17 H 0.001388 0.020382 0.001734 -0.002716 -0.114256 -0.028456 18 H -0.003871 -0.025566 0.000359 -0.009653 -0.100920 0.025956 19 O 0.032511 0.045347 -0.006572 0.016648 -0.672416 0.241400 20 O -0.002661 -0.000467 0.001900 -0.005953 -0.029043 -0.023790 21 H -0.001362 0.005151 0.001046 -0.000999 -0.017417 0.038903 7 8 9 10 11 12 1 H 0.003128 -0.039058 0.002849 0.000675 -0.001439 0.000140 2 C -0.008215 -0.094764 -0.008608 -0.003448 -0.006993 0.000063 3 H -0.016213 0.001195 0.010944 0.000474 -0.000384 -0.000001 4 H 0.001400 -0.002229 -0.002191 0.000163 0.000476 -0.000016 5 C 0.074066 -0.220928 0.073347 -0.005605 -0.047143 0.003676 6 C 0.281257 0.651422 -0.255502 -0.009663 0.038136 0.002312 7 H 0.410563 -0.037379 -0.041691 -0.007095 0.000991 0.004546 8 H -0.037379 0.544259 -0.137184 0.000527 0.018951 -0.002232 9 C -0.041691 -0.137184 6.715647 0.281583 -0.232144 -0.031187 10 H -0.007095 0.000527 0.281583 0.441834 -0.054565 -0.001322 11 C 0.000991 0.018951 -0.232144 -0.054565 6.116247 0.414905 12 H 0.004546 -0.002232 -0.031187 -0.001322 0.414905 0.349983 13 H 0.001984 -0.007139 -0.022301 -0.001335 0.404223 0.008899 14 H -0.002369 0.004250 -0.020216 -0.007316 0.405564 -0.001085 15 C 0.028543 0.022442 -0.040382 -0.007217 0.000697 0.000301 16 H -0.006842 -0.000152 0.008306 0.001620 0.001572 0.000038 17 H 0.003920 -0.002138 -0.011863 -0.008057 0.000059 0.000083 18 H 0.001646 0.004752 -0.005518 0.000569 -0.000382 0.000038 19 O -0.016207 0.038763 0.011603 0.006808 0.004101 -0.000308 20 O -0.000561 -0.002861 -0.034576 -0.008342 0.000375 -0.000029 21 H -0.000053 0.008507 0.003256 -0.002945 -0.005758 0.000484 13 14 15 16 17 18 1 H 0.000176 -0.000273 0.005294 -0.000811 0.001388 -0.003871 2 C -0.000407 0.000524 -0.036157 -0.011868 0.020382 -0.025566 3 H -0.000090 0.000077 -0.009399 -0.002336 0.001734 0.000359 4 H 0.000204 0.000014 -0.025397 -0.000720 -0.002716 -0.009653 5 C 0.009975 -0.013089 -0.579279 0.094379 -0.114256 -0.100920 6 C -0.014199 0.004718 0.015749 -0.023484 -0.028456 0.025956 7 H 0.001984 -0.002369 0.028543 -0.006842 0.003920 0.001646 8 H -0.007139 0.004250 0.022442 -0.000152 -0.002138 0.004752 9 C -0.022301 -0.020216 -0.040382 0.008306 -0.011863 -0.005518 10 H -0.001335 -0.007316 -0.007217 0.001620 -0.008057 0.000569 11 C 0.404223 0.405564 0.000697 0.001572 0.000059 -0.000382 12 H 0.008899 -0.001085 0.000301 0.000038 0.000083 0.000038 13 H 0.355251 -0.003229 0.000150 0.000217 -0.000349 -0.000151 14 H -0.003229 0.349006 0.000593 -0.000217 0.000537 0.000005 15 C 0.000150 0.000593 6.586054 0.327890 0.449587 0.497812 16 H 0.000217 -0.000217 0.327890 0.377562 -0.023577 -0.003304 17 H -0.000349 0.000537 0.449587 -0.023577 0.398314 0.010934 18 H -0.000151 0.000005 0.497812 -0.003304 0.010934 0.383418 19 O -0.002273 0.001917 0.093989 -0.014588 0.013049 0.007507 20 O 0.000212 0.000475 0.009822 0.004881 -0.011150 -0.002107 21 H -0.003263 0.000878 -0.003753 -0.002005 0.000168 0.001706 19 20 21 1 H 0.032511 -0.002661 -0.001362 2 C 0.045347 -0.000467 0.005151 3 H -0.006572 0.001900 0.001046 4 H 0.016648 -0.005953 -0.000999 5 C -0.672416 -0.029043 -0.017417 6 C 0.241400 -0.023790 0.038903 7 H -0.016207 -0.000561 -0.000053 8 H 0.038763 -0.002861 0.008507 9 C 0.011603 -0.034576 0.003256 10 H 0.006808 -0.008342 -0.002945 11 C 0.004101 0.000375 -0.005758 12 H -0.000308 -0.000029 0.000484 13 H -0.002273 0.000212 -0.003263 14 H 0.001917 0.000475 0.000878 15 C 0.093989 0.009822 -0.003753 16 H -0.014588 0.004881 -0.002005 17 H 0.013049 -0.011150 0.000168 18 H 0.007507 -0.002107 0.001706 19 O 9.002680 -0.232863 0.053924 20 O -0.232863 8.618379 0.165342 21 H 0.053924 0.165342 0.528080 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000747 0.000726 0.000405 -0.001288 -0.001071 0.001120 2 C 0.000726 0.010986 -0.001915 0.000376 -0.002379 0.001685 3 H 0.000405 -0.001915 -0.001750 0.000304 0.003486 -0.001611 4 H -0.001288 0.000376 0.000304 0.001072 -0.003075 0.000055 5 C -0.001071 -0.002379 0.003486 -0.003075 0.025591 -0.005960 6 C 0.001120 0.001685 -0.001611 0.000055 -0.005960 -0.032587 7 H -0.000402 -0.001216 0.000302 0.000281 0.003247 0.027288 8 H 0.000592 -0.000635 -0.000481 -0.000011 -0.003910 0.004101 9 C -0.000051 -0.001399 0.000065 0.000271 0.015004 -0.095748 10 H -0.000092 -0.001031 -0.000037 0.000068 0.001106 0.003792 11 C 0.000031 0.000022 0.000136 -0.000054 -0.005121 0.025584 12 H 0.000056 -0.000006 -0.000054 0.000014 0.000276 0.006302 13 H -0.000119 -0.000212 0.000046 0.000009 -0.000069 0.001167 14 H -0.000021 0.000059 0.000032 -0.000015 0.000173 -0.000783 15 C -0.000906 -0.002884 0.000234 0.001373 0.005288 0.000492 16 H -0.000028 0.000145 0.000131 0.000070 -0.002008 0.000530 17 H 0.000089 0.000009 -0.000190 0.000135 0.000659 -0.000447 18 H 0.000007 -0.000463 0.000056 -0.000166 0.000753 -0.000580 19 O -0.000109 0.000306 -0.000220 0.000931 -0.001412 -0.000532 20 O 0.000166 0.000951 -0.000052 -0.000246 0.002336 0.005091 21 H -0.000081 -0.000429 -0.000040 0.000030 -0.000654 0.002676 7 8 9 10 11 12 1 H -0.000402 0.000592 -0.000051 -0.000092 0.000031 0.000056 2 C -0.001216 -0.000635 -0.001399 -0.001031 0.000022 -0.000006 3 H 0.000302 -0.000481 0.000065 -0.000037 0.000136 -0.000054 4 H 0.000281 -0.000011 0.000271 0.000068 -0.000054 0.000014 5 C 0.003247 -0.003910 0.015004 0.001106 -0.005121 0.000276 6 C 0.027288 0.004101 -0.095748 0.003792 0.025584 0.006302 7 H 0.031841 0.002437 -0.011616 0.001167 -0.000365 0.000396 8 H 0.002437 0.004307 -0.006684 0.000874 0.002729 -0.000318 9 C -0.011616 -0.006684 1.283875 -0.003940 -0.097513 -0.019413 10 H 0.001167 0.000874 -0.003940 -0.071980 0.009546 0.002076 11 C -0.000365 0.002729 -0.097513 0.009546 -0.030181 0.021558 12 H 0.000396 -0.000318 -0.019413 0.002076 0.021558 0.032170 13 H -0.000115 0.000842 -0.008599 0.000533 0.003031 -0.000097 14 H -0.000168 0.000225 0.000593 -0.003404 0.001757 -0.003831 15 C -0.000871 0.001116 -0.006163 -0.000818 0.000699 -0.000034 16 H 0.000512 -0.000073 -0.001767 0.000465 0.000233 0.000079 17 H -0.000551 0.000147 0.002552 0.000136 -0.000268 -0.000198 18 H 0.000149 -0.000029 0.000954 -0.000100 0.000119 0.000018 19 O 0.000031 -0.000721 0.007352 0.000367 0.000185 -0.000005 20 O 0.000122 0.000721 -0.030541 -0.003271 0.000968 -0.000106 21 H -0.000498 0.000635 0.002709 0.001371 -0.001225 -0.000125 13 14 15 16 17 18 1 H -0.000119 -0.000021 -0.000906 -0.000028 0.000089 0.000007 2 C -0.000212 0.000059 -0.002884 0.000145 0.000009 -0.000463 3 H 0.000046 0.000032 0.000234 0.000131 -0.000190 0.000056 4 H 0.000009 -0.000015 0.001373 0.000070 0.000135 -0.000166 5 C -0.000069 0.000173 0.005288 -0.002008 0.000659 0.000753 6 C 0.001167 -0.000783 0.000492 0.000530 -0.000447 -0.000580 7 H -0.000115 -0.000168 -0.000871 0.000512 -0.000551 0.000149 8 H 0.000842 0.000225 0.001116 -0.000073 0.000147 -0.000029 9 C -0.008599 0.000593 -0.006163 -0.001767 0.002552 0.000954 10 H 0.000533 -0.003404 -0.000818 0.000465 0.000136 -0.000100 11 C 0.003031 0.001757 0.000699 0.000233 -0.000268 0.000119 12 H -0.000097 -0.003831 -0.000034 0.000079 -0.000198 0.000018 13 H 0.007024 0.001827 0.000084 0.000030 -0.000023 0.000020 14 H 0.001827 0.010665 -0.000027 -0.000073 0.000256 -0.000018 15 C 0.000084 -0.000027 0.001891 0.001172 -0.000734 0.000105 16 H 0.000030 -0.000073 0.001172 -0.000236 0.000156 0.000055 17 H -0.000023 0.000256 -0.000734 0.000156 -0.000084 0.000159 18 H 0.000020 -0.000018 0.000105 0.000055 0.000159 -0.000162 19 O 0.000044 -0.000139 -0.001499 0.000119 -0.000167 -0.000042 20 O -0.000263 0.000698 -0.000976 -0.000253 0.000610 -0.000539 21 H -0.000289 -0.000005 -0.001037 0.000117 -0.000327 -0.000005 19 20 21 1 H -0.000109 0.000166 -0.000081 2 C 0.000306 0.000951 -0.000429 3 H -0.000220 -0.000052 -0.000040 4 H 0.000931 -0.000246 0.000030 5 C -0.001412 0.002336 -0.000654 6 C -0.000532 0.005091 0.002676 7 H 0.000031 0.000122 -0.000498 8 H -0.000721 0.000721 0.000635 9 C 0.007352 -0.030541 0.002709 10 H 0.000367 -0.003271 0.001371 11 C 0.000185 0.000968 -0.001225 12 H -0.000005 -0.000106 -0.000125 13 H 0.000044 -0.000263 -0.000289 14 H -0.000139 0.000698 -0.000005 15 C -0.001499 -0.000976 -0.001037 16 H 0.000119 -0.000253 0.000117 17 H -0.000167 0.000610 -0.000327 18 H -0.000042 -0.000539 -0.000005 19 O 0.001614 0.000384 -0.001596 20 O 0.000384 0.039984 0.009793 21 H -0.001596 0.009793 -0.022810 Mulliken charges and spin densities: 1 2 1 H 0.248118 -0.000229 2 C -1.395310 0.002695 3 H 0.280272 -0.001156 4 H 0.270954 0.000130 5 C 2.264074 0.032260 6 C -0.721460 -0.058365 7 H 0.324583 0.051971 8 H 0.250995 0.005863 9 C -0.264173 1.029944 10 H 0.382658 -0.063172 11 C -1.057491 -0.068131 12 H 0.250714 0.038758 13 H 0.273444 0.004870 14 H 0.279238 0.007801 15 C -1.337338 -0.003496 16 H 0.273440 -0.000625 17 H 0.302405 0.001916 18 H 0.216771 0.000291 19 O -0.625020 0.004889 20 O -0.446983 0.025577 21 H 0.230108 -0.011791 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.595966 0.001441 5 C 2.264074 0.032260 6 C -0.145883 -0.000530 9 C 0.118486 0.966771 11 C -0.254095 -0.016702 15 C -0.544721 -0.001914 19 O -0.625020 0.004889 20 O -0.216875 0.013786 APT charges: 1 1 H 0.001212 2 C -0.001690 3 H -0.000194 4 H -0.002961 5 C 0.479793 6 C -0.024362 7 H -0.020948 8 H -0.022789 9 C 0.008929 10 H -0.001252 11 C 0.055902 12 H -0.024072 13 H -0.008306 14 H -0.011497 15 C -0.032706 16 H 0.001229 17 H 0.012355 18 H -0.003673 19 O -0.327196 20 O -0.326046 21 H 0.248273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.003633 5 C 0.479793 6 C -0.068100 9 C 0.007677 11 C 0.012027 15 C -0.022795 19 O -0.327196 20 O -0.077772 Electronic spatial extent (au): = 1148.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6206 Y= -2.3147 Z= 0.8524 Tot= 2.9514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3098 YY= -54.0107 ZZ= -51.4896 XY= -3.6106 XZ= 1.4443 YZ= 1.2412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9602 YY= -2.7407 ZZ= -0.2196 XY= -3.6106 XZ= 1.4443 YZ= 1.2412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1036 YYY= 1.2987 ZZZ= -4.2228 XYY= -4.4372 XXY= 4.1383 XXZ= 0.0927 XZZ= -0.3782 YZZ= 2.0529 YYZ= 1.1949 XYZ= 1.5693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.2332 YYYY= -384.6387 ZZZZ= -245.2501 XXXY= 3.0034 XXXZ= -3.9532 YYYX= -7.8187 YYYZ= -6.6749 ZZZX= -1.8249 ZZZY= 0.4901 XXYY= -212.6644 XXZZ= -196.8292 YYZZ= -102.1418 XXYZ= 1.4937 YYXZ= 1.1975 ZZXY= -1.7415 N-N= 4.152435609744D+02 E-N=-1.732895423103D+03 KE= 3.844591333785D+02 Exact polarizability: 97.525 -3.010 83.984 0.461 2.088 77.036 Approx polarizability: 92.029 -2.686 92.727 -1.144 1.682 85.530 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.49719 0.17741 0.16585 2 C(13) -0.00122 -1.37243 -0.48972 -0.45779 3 H(1) 0.00004 0.18350 0.06548 0.06121 4 H(1) -0.00007 -0.32888 -0.11735 -0.10970 5 C(13) 0.01317 14.80554 5.28298 4.93860 6 C(13) -0.02196 -24.68817 -8.80935 -8.23509 7 H(1) 0.02856 127.64241 45.54598 42.57693 8 H(1) 0.00419 18.73066 6.68356 6.24788 9 C(13) 0.05001 56.21550 20.05909 18.75147 10 H(1) -0.01133 -50.63056 -18.06624 -16.88854 11 C(13) -0.02326 -26.14444 -9.32899 -8.72085 12 H(1) 0.02935 131.19166 46.81245 43.76083 13 H(1) 0.00988 44.18136 15.76501 14.73732 14 H(1) 0.00403 18.01461 6.42806 6.00903 15 C(13) -0.00114 -1.28680 -0.45916 -0.42923 16 H(1) 0.00004 0.17060 0.06088 0.05691 17 H(1) 0.00008 0.34453 0.12294 0.11492 18 H(1) 0.00019 0.84421 0.30123 0.28160 19 O(17) 0.00075 -0.45404 -0.16201 -0.15145 20 O(17) 0.00334 -2.02191 -0.72147 -0.67444 21 H(1) -0.00334 -14.90832 -5.31966 -4.97288 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001537 -0.001234 -0.000303 2 Atom 0.002494 0.000522 -0.003016 3 Atom 0.002973 -0.000668 -0.002305 4 Atom 0.002625 -0.001102 -0.001523 5 Atom 0.033253 -0.013178 -0.020075 6 Atom 0.001136 0.009314 -0.010450 7 Atom -0.000025 0.007329 -0.007305 8 Atom -0.003563 0.000095 0.003468 9 Atom -0.465789 0.570039 -0.104250 10 Atom -0.066466 0.008399 0.058067 11 Atom 0.009919 -0.000635 -0.009284 12 Atom 0.007999 0.000109 -0.008108 13 Atom 0.001859 -0.007553 0.005694 14 Atom 0.015963 -0.007881 -0.008081 15 Atom 0.005367 -0.003086 -0.002281 16 Atom 0.003072 -0.002414 -0.000659 17 Atom 0.003441 -0.003870 0.000430 18 Atom 0.003006 -0.001706 -0.001301 19 Atom 0.029246 -0.013646 -0.015600 20 Atom 0.097628 -0.008257 -0.089371 21 Atom 0.014992 0.006910 -0.021902 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001432 -0.002535 0.001056 2 Atom -0.002912 -0.001080 -0.000507 3 Atom -0.002178 -0.001109 0.000073 4 Atom -0.000653 -0.000861 0.000037 5 Atom 0.011705 -0.000100 0.001039 6 Atom -0.011723 -0.005154 -0.002877 7 Atom -0.010694 -0.001934 -0.000974 8 Atom -0.005831 -0.008594 0.010109 9 Atom 0.281696 -0.175449 -0.687088 10 Atom 0.018672 0.003250 0.025606 11 Atom 0.012776 0.005317 -0.004401 12 Atom 0.009598 0.003359 -0.000007 13 Atom 0.002369 0.012822 0.003876 14 Atom -0.005219 0.001579 -0.001289 15 Atom 0.000479 0.004073 -0.000397 16 Atom -0.001211 0.003837 -0.000737 17 Atom 0.002849 0.006886 0.001447 18 Atom 0.000527 0.001809 0.000087 19 Atom 0.014520 -0.006329 -0.006092 20 Atom 0.124694 -0.032754 -0.017513 21 Atom 0.028671 -0.002353 -0.011084 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -1.113 -0.397 -0.371 0.5224 -0.1603 0.8375 1 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.3602 0.9317 -0.0464 Bcc 0.0039 2.095 0.748 0.699 0.7729 -0.3259 -0.5445 Baa -0.0036 -0.482 -0.172 -0.161 0.3173 0.3340 0.8876 2 C(13) Bbb -0.0010 -0.139 -0.050 -0.046 0.4803 0.7504 -0.4540 Bcc 0.0046 0.621 0.222 0.207 0.8177 -0.5704 -0.0777 Baa -0.0026 -1.407 -0.502 -0.469 0.2926 0.2900 0.9112 3 H(1) Bbb -0.0015 -0.811 -0.289 -0.271 0.3258 0.8657 -0.3801 Bcc 0.0042 2.218 0.792 0.740 0.8990 -0.4081 -0.1588 Baa -0.0017 -0.913 -0.326 -0.305 0.2169 0.1734 0.9607 4 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 0.1205 0.9718 -0.2026 Bcc 0.0029 1.548 0.552 0.516 0.9687 -0.1597 -0.1899 Baa -0.0203 -2.727 -0.973 -0.910 0.0510 -0.2251 0.9730 5 C(13) Bbb -0.0157 -2.109 -0.753 -0.703 -0.2257 0.9464 0.2308 Bcc 0.0360 4.836 1.726 1.613 0.9728 0.2314 0.0025 Baa -0.0149 -2.002 -0.714 -0.668 0.5020 0.3374 0.7963 6 C(13) Bbb -0.0027 -0.367 -0.131 -0.123 0.6383 0.4767 -0.6044 Bcc 0.0177 2.369 0.845 0.790 -0.5835 0.8118 0.0239 Baa -0.0096 -5.138 -1.833 -1.714 0.6037 0.4196 0.6779 7 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 -0.5449 -0.4036 0.7350 Bcc 0.0150 7.985 2.849 2.663 -0.5820 0.8131 0.0150 Baa -0.0096 -5.115 -1.825 -1.706 0.6736 -0.2997 0.6756 8 H(1) Bbb -0.0076 -4.053 -1.446 -1.352 0.5890 0.7698 -0.2459 Bcc 0.0172 9.168 3.271 3.058 -0.4464 0.5636 0.6951 Baa -0.5375 -72.128 -25.737 -24.059 0.9773 -0.1886 0.0967 9 C(13) Bbb -0.5325 -71.450 -25.495 -23.833 0.0172 0.5257 0.8505 Bcc 1.0700 143.578 51.232 47.892 0.2112 0.8295 -0.5170 Baa -0.0709 -37.842 -13.503 -12.623 0.9715 -0.2359 0.0223 10 H(1) Bbb 0.0012 0.654 0.233 0.218 0.2240 0.8837 -0.4109 Bcc 0.0697 37.188 13.270 12.405 0.0772 0.4042 0.9114 Baa -0.0159 -2.134 -0.762 -0.712 -0.4236 0.5597 0.7123 11 C(13) Bbb -0.0027 -0.363 -0.130 -0.121 0.3425 -0.6290 0.6979 Bcc 0.0186 2.498 0.891 0.833 0.8386 0.5396 0.0747 Baa -0.0095 -5.084 -1.814 -1.696 -0.3627 0.3618 0.8588 12 H(1) Bbb -0.0052 -2.798 -0.998 -0.933 -0.4227 0.7574 -0.4977 Bcc 0.0148 7.882 2.813 2.629 0.8305 0.5435 0.1218 Baa -0.0096 -5.126 -1.829 -1.710 -0.6012 -0.4932 0.6288 13 H(1) Bbb -0.0079 -4.234 -1.511 -1.412 -0.4800 0.8520 0.2093 Bcc 0.0175 9.360 3.340 3.122 0.6389 0.1760 0.7489 Baa -0.0096 -5.124 -1.828 -1.709 0.1330 0.8200 0.5567 14 H(1) Bbb -0.0076 -4.045 -1.443 -1.349 -0.1738 -0.5337 0.8276 Bcc 0.0172 9.169 3.272 3.058 0.9758 -0.2068 0.0715 Baa -0.0043 -0.577 -0.206 -0.192 -0.3703 0.4179 0.8296 15 C(13) Bbb -0.0028 -0.381 -0.136 -0.127 0.1425 0.9081 -0.3938 Bcc 0.0071 0.958 0.342 0.319 0.9179 0.0276 0.3958 Baa -0.0031 -1.633 -0.583 -0.545 -0.5359 -0.0423 0.8432 16 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.1227 0.9842 0.1274 Bcc 0.0057 3.052 1.089 1.018 0.8353 -0.1717 0.5223 Baa -0.0055 -2.959 -1.056 -0.987 0.6119 -0.5452 -0.5730 17 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.2000 0.8076 -0.5548 Bcc 0.0097 5.178 1.848 1.727 0.7652 0.2249 0.6032 Baa -0.0020 -1.067 -0.381 -0.356 -0.3497 0.3739 0.8590 18 H(1) Bbb -0.0017 -0.916 -0.327 -0.305 0.0440 0.9225 -0.3836 Bcc 0.0037 1.983 0.707 0.661 0.9358 0.0964 0.3391 Baa -0.0214 1.551 0.553 0.517 -0.1364 0.7555 0.6408 19 O(17) Bbb -0.0135 0.976 0.348 0.326 0.3092 -0.5820 0.7521 Bcc 0.0349 -2.527 -0.902 -0.843 0.9412 0.3007 -0.1542 Baa -0.0964 6.979 2.490 2.328 0.3811 -0.3707 0.8469 20 O(17) Bbb -0.0887 6.418 2.290 2.141 -0.4126 0.7516 0.5146 Bcc 0.1851 -13.396 -4.780 -4.469 0.8274 0.5456 -0.1335 Baa -0.0278 -14.855 -5.301 -4.955 -0.2892 0.4991 0.8168 21 H(1) Bbb -0.0134 -7.137 -2.547 -2.381 0.6120 -0.5597 0.5587 Bcc 0.0412 21.992 7.847 7.336 0.7361 0.6615 -0.1436 --------------------------------------------------------------------------------- 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 --- -7.6730 0.0004 0.0008 0.0013 1.4249 7.1159 Low frequencies --- 54.9240 105.8411 130.2859 Diagonal vibrational polarizability: 4.6021277 24.6213642 24.4751798 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 -- 54.8526 105.8354 130.2834 Red. masses -- 2.6472 1.7478 1.2887 Frc consts -- 0.0047 0.0115 0.0129 IR Inten -- 0.7971 0.4234 0.2253 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.02 0.02 0.05 -0.09 0.06 0.05 0.00 0.00 2 6 -0.01 -0.02 0.03 0.05 0.01 0.05 0.05 0.02 0.00 3 1 -0.06 -0.01 0.04 0.11 0.05 0.12 0.09 0.03 0.01 4 1 0.00 -0.05 0.07 0.02 0.07 0.01 0.03 0.07 0.00 5 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 6 6 -0.02 0.10 -0.13 0.01 0.01 -0.10 0.02 -0.02 -0.04 7 1 -0.09 0.03 -0.23 0.03 -0.09 -0.28 0.03 -0.04 -0.08 8 1 0.00 0.20 -0.16 -0.01 0.20 -0.14 0.02 0.02 -0.05 9 6 -0.02 0.07 -0.08 0.03 -0.08 0.09 0.03 -0.03 0.00 10 1 0.07 0.20 -0.15 0.06 -0.27 0.17 0.06 -0.07 0.02 11 6 -0.08 -0.18 0.16 0.01 0.09 0.06 0.00 0.08 0.03 12 1 0.07 -0.17 0.40 0.05 -0.04 -0.29 -0.28 0.34 0.47 13 1 -0.25 -0.37 0.16 -0.02 0.50 0.06 0.03 -0.41 0.04 14 1 -0.12 -0.20 0.13 0.01 -0.05 0.37 0.20 0.41 -0.33 15 6 -0.09 -0.04 0.02 -0.08 -0.01 0.01 -0.02 -0.03 0.01 16 1 -0.25 -0.05 0.02 -0.28 0.02 0.06 -0.10 -0.02 0.01 17 1 -0.04 0.04 -0.03 -0.01 0.12 -0.08 0.00 0.01 -0.02 18 1 -0.03 -0.17 0.11 -0.01 -0.16 0.09 0.00 -0.08 0.05 19 8 0.13 0.04 0.03 0.05 0.00 0.00 0.01 0.01 0.02 20 8 0.08 0.04 -0.03 -0.06 -0.02 -0.08 -0.08 -0.03 -0.02 21 1 0.10 0.09 -0.20 -0.04 -0.12 -0.07 -0.06 -0.09 -0.04 4 5 6 A A A Frequencies -- 174.7219 204.9969 233.3459 Red. masses -- 3.3153 1.2145 1.7191 Frc consts -- 0.0596 0.0301 0.0552 IR Inten -- 2.8951 0.2683 0.7357 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.05 -0.03 0.28 0.35 -0.09 0.06 0.34 -0.12 2 6 -0.05 -0.03 -0.06 0.04 0.01 0.02 -0.09 -0.03 -0.03 3 1 -0.02 -0.02 -0.03 -0.24 -0.13 -0.26 -0.43 -0.17 -0.32 4 1 -0.03 -0.06 -0.20 0.09 -0.16 0.39 0.02 -0.31 0.26 5 6 0.05 0.01 0.04 0.01 -0.01 0.00 0.01 0.04 0.02 6 6 0.01 0.09 0.07 0.01 -0.01 -0.02 0.00 0.04 0.02 7 1 -0.05 0.13 0.14 -0.02 0.01 0.02 0.06 -0.01 -0.07 8 1 0.02 0.00 0.08 0.02 -0.04 -0.01 -0.02 0.13 0.01 9 6 0.01 0.16 -0.05 0.03 0.04 -0.04 -0.06 -0.10 0.12 10 1 -0.01 0.30 -0.11 0.07 0.10 -0.07 -0.14 -0.27 0.21 11 6 0.03 -0.01 -0.05 -0.01 0.04 0.05 0.00 -0.05 -0.05 12 1 0.20 -0.11 -0.12 0.05 0.00 0.01 -0.12 0.02 -0.03 13 1 0.03 0.06 -0.05 -0.09 0.12 0.05 0.17 -0.14 -0.05 14 1 -0.09 -0.15 0.01 0.00 0.00 0.16 0.01 0.03 -0.22 15 6 0.14 -0.09 0.04 -0.02 -0.01 0.01 0.03 0.02 0.01 16 1 -0.11 -0.08 0.06 0.31 -0.07 -0.08 -0.07 0.04 0.04 17 1 0.31 0.10 0.01 -0.21 -0.28 0.13 0.10 0.11 -0.02 18 1 0.25 -0.35 0.03 -0.15 0.30 -0.01 0.08 -0.08 0.01 19 8 0.10 0.04 0.10 0.01 -0.01 0.00 0.07 0.03 0.02 20 8 -0.24 -0.09 -0.06 -0.05 -0.04 -0.03 0.02 0.04 -0.07 21 1 -0.16 -0.26 -0.28 -0.04 -0.07 -0.06 0.03 -0.02 -0.02 7 8 9 A A A Frequencies -- 248.4502 280.3021 324.7927 Red. masses -- 1.3889 2.2336 2.0223 Frc consts -- 0.0505 0.1034 0.1257 IR Inten -- 1.3404 4.8200 43.4809 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.29 0.10 0.15 -0.03 0.03 -0.08 -0.06 0.01 2 6 -0.03 -0.06 0.03 0.00 -0.10 0.08 -0.04 -0.02 -0.01 3 1 0.09 0.05 0.24 -0.26 -0.12 0.04 -0.03 0.00 0.03 4 1 -0.05 0.01 -0.19 0.06 -0.29 0.27 -0.03 -0.03 -0.06 5 6 0.01 0.02 0.00 0.02 0.00 -0.04 -0.01 0.01 -0.01 6 6 -0.01 0.07 -0.05 0.01 0.04 -0.09 0.01 0.08 0.00 7 1 -0.01 0.00 -0.18 -0.05 0.00 -0.16 -0.06 0.04 -0.06 8 1 0.00 0.21 -0.09 0.04 0.14 -0.12 -0.05 0.17 -0.01 9 6 -0.05 -0.03 0.03 0.03 0.04 -0.06 0.09 0.12 0.07 10 1 -0.09 -0.15 0.10 0.03 -0.09 0.00 0.00 -0.10 0.18 11 6 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.16 -0.05 -0.01 12 1 -0.08 0.02 0.00 0.05 -0.01 0.06 0.27 -0.07 0.06 13 1 0.01 -0.05 -0.02 -0.05 -0.03 0.01 0.29 -0.18 -0.01 14 1 -0.03 0.02 -0.07 0.00 -0.02 0.02 0.02 -0.10 -0.18 15 6 0.06 0.03 -0.02 0.06 0.14 -0.07 -0.11 -0.06 0.03 16 1 0.51 -0.03 -0.11 -0.15 0.24 0.09 -0.07 -0.13 -0.08 17 1 -0.14 -0.28 0.16 0.21 0.37 -0.21 -0.21 -0.18 0.06 18 1 -0.10 0.42 -0.12 0.15 -0.08 -0.15 -0.16 0.03 0.16 19 8 0.07 0.02 0.02 -0.05 0.01 -0.04 -0.06 -0.01 -0.05 20 8 -0.02 -0.03 0.01 -0.05 -0.09 0.15 -0.01 0.02 -0.04 21 1 -0.01 -0.11 0.01 -0.07 -0.21 0.38 -0.06 -0.27 0.58 10 11 12 A A A Frequencies -- 342.5464 370.7357 386.7179 Red. masses -- 1.9276 2.1825 2.3314 Frc consts -- 0.1333 0.1767 0.2054 IR Inten -- 49.7479 15.3121 43.8325 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.10 -0.02 0.12 -0.13 0.12 0.24 0.12 -0.04 2 6 -0.10 -0.08 -0.05 -0.02 -0.04 0.14 0.11 0.07 0.00 3 1 -0.17 -0.06 -0.01 -0.15 0.00 0.23 0.20 0.04 -0.07 4 1 -0.05 -0.18 -0.15 0.01 -0.11 0.25 0.04 0.21 0.13 5 6 -0.01 0.00 -0.02 -0.04 0.01 0.01 -0.01 -0.03 -0.03 6 6 0.04 -0.04 0.00 0.00 0.00 -0.06 -0.07 0.11 0.03 7 1 0.09 -0.04 0.01 -0.03 -0.09 -0.22 -0.12 0.03 -0.11 8 1 0.00 -0.07 0.01 0.03 0.18 -0.10 -0.16 0.26 0.01 9 6 0.10 -0.03 0.02 0.04 -0.02 0.01 -0.07 0.08 0.15 10 1 0.17 0.14 -0.08 0.11 0.09 -0.05 -0.13 0.08 0.15 11 6 0.12 0.00 0.01 0.06 -0.01 -0.01 0.02 -0.03 -0.03 12 1 0.09 0.00 -0.01 0.04 0.00 -0.02 0.04 -0.04 -0.06 13 1 0.14 0.00 0.01 0.10 -0.02 -0.01 0.23 -0.10 -0.03 14 1 0.12 0.01 -0.01 0.05 0.00 -0.05 -0.11 -0.06 -0.22 15 6 -0.12 0.08 -0.02 0.12 -0.12 -0.01 -0.02 0.00 -0.05 16 1 -0.05 0.12 0.04 0.14 -0.19 -0.13 -0.06 0.00 -0.03 17 1 -0.23 0.03 -0.11 0.23 -0.13 0.18 -0.01 0.02 -0.08 18 1 -0.17 0.21 0.02 0.15 -0.20 -0.09 0.00 -0.04 -0.03 19 8 0.03 0.04 0.03 -0.14 0.02 -0.03 -0.01 -0.06 -0.06 20 8 -0.03 -0.01 0.08 -0.03 0.11 -0.02 0.02 -0.14 0.07 21 1 0.03 0.32 -0.63 -0.03 0.41 -0.40 0.05 0.25 -0.58 13 14 15 A A A Frequencies -- 412.8028 513.7589 555.8357 Red. masses -- 2.2822 3.0166 1.1672 Frc consts -- 0.2291 0.4691 0.2125 IR Inten -- 1.9577 11.9635 2.0010 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.25 0.06 -0.24 0.02 0.02 0.00 0.02 0.01 2 6 0.06 -0.07 0.07 -0.05 0.00 -0.02 -0.02 0.02 0.01 3 1 -0.10 0.03 0.26 -0.15 0.00 -0.02 -0.02 0.02 0.01 4 1 0.08 -0.14 0.19 0.05 -0.19 -0.19 -0.02 0.03 0.03 5 6 0.03 0.07 -0.14 0.13 0.13 0.04 -0.01 0.02 -0.01 6 6 0.01 0.00 0.09 0.14 0.11 0.02 0.00 0.00 0.00 7 1 0.20 0.19 0.41 0.19 0.10 0.00 0.07 -0.10 -0.17 8 1 -0.12 -0.37 0.20 0.25 0.11 0.01 -0.05 0.13 -0.03 9 6 -0.04 -0.02 0.04 -0.02 -0.06 -0.05 -0.02 -0.08 0.06 10 1 -0.08 -0.02 0.05 -0.07 -0.02 -0.06 0.19 0.77 -0.36 11 6 -0.04 0.00 0.00 -0.08 0.01 0.00 0.01 -0.01 0.00 12 1 -0.06 0.01 -0.03 -0.16 0.05 0.00 -0.12 0.01 -0.13 13 1 -0.01 0.02 0.00 -0.20 0.08 0.00 0.13 0.04 -0.01 14 1 -0.03 0.01 0.00 0.04 0.07 0.11 0.04 0.05 -0.07 15 6 -0.06 -0.09 -0.11 0.00 -0.02 0.16 -0.01 0.00 -0.01 16 1 -0.15 -0.18 -0.26 -0.17 -0.17 -0.08 -0.01 -0.02 -0.04 17 1 -0.08 -0.15 -0.05 -0.09 -0.14 0.22 0.02 -0.01 0.03 18 1 -0.04 -0.14 0.06 0.02 -0.09 0.51 0.00 -0.02 -0.01 19 8 0.08 0.13 -0.07 -0.09 -0.02 -0.18 0.02 0.00 -0.02 20 8 -0.03 0.02 0.04 0.02 -0.11 0.04 0.01 -0.02 0.00 21 1 -0.01 -0.07 0.03 0.01 0.10 -0.18 0.00 -0.17 0.25 16 17 18 A A A Frequencies -- 570.4052 780.9495 855.3237 Red. masses -- 3.1948 3.8116 1.8513 Frc consts -- 0.6124 1.3696 0.7980 IR Inten -- 1.1351 3.3125 5.5588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.20 0.11 0.03 -0.04 -0.04 0.15 -0.08 -0.07 2 6 -0.20 0.21 0.12 0.05 -0.04 -0.04 0.03 -0.05 -0.04 3 1 -0.16 0.21 0.12 0.06 -0.06 -0.07 0.11 -0.05 -0.03 4 1 -0.23 0.28 0.16 0.07 -0.08 -0.08 -0.02 0.06 0.04 5 6 -0.14 0.11 -0.01 -0.01 0.01 -0.03 -0.07 0.00 -0.03 6 6 -0.03 -0.04 -0.04 -0.21 -0.19 -0.09 -0.01 0.17 -0.12 7 1 0.10 0.08 0.16 -0.22 -0.15 -0.02 0.13 0.46 0.41 8 1 -0.01 -0.25 0.01 -0.32 -0.24 -0.06 -0.07 -0.43 0.03 9 6 0.07 -0.02 -0.06 -0.02 0.04 0.03 -0.01 -0.06 0.00 10 1 0.09 -0.30 0.07 0.17 -0.03 0.05 0.17 0.03 -0.06 11 6 0.08 0.00 0.02 0.02 0.02 0.02 0.04 -0.03 0.03 12 1 0.12 0.00 0.06 0.17 -0.06 -0.02 -0.20 0.02 -0.13 13 1 0.02 -0.02 0.02 0.22 -0.08 0.02 0.19 0.09 0.03 14 1 0.09 -0.01 0.05 -0.18 -0.09 -0.16 0.15 0.09 -0.02 15 6 0.02 -0.01 -0.03 0.07 0.06 0.26 -0.01 0.00 0.09 16 1 0.05 -0.11 -0.19 0.10 0.02 0.21 0.12 0.07 0.19 17 1 0.22 0.00 0.24 0.15 0.05 0.40 0.12 0.09 0.14 18 1 0.09 -0.17 -0.20 0.10 0.00 0.24 0.00 0.00 -0.14 19 8 0.09 -0.02 -0.04 0.07 0.13 -0.18 -0.04 -0.04 0.04 20 8 0.05 -0.15 0.01 -0.02 0.00 0.04 0.01 0.00 -0.01 21 1 0.06 -0.15 -0.05 0.01 -0.05 -0.03 -0.01 0.03 0.03 19 20 21 A A A Frequencies -- 889.5449 937.1873 950.2187 Red. masses -- 2.3393 1.8366 1.4139 Frc consts -- 1.0906 0.9504 0.7522 IR Inten -- 14.6053 4.3212 0.7971 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.24 0.00 0.26 -0.22 -0.10 -0.24 0.23 0.06 2 6 0.06 0.06 -0.05 0.04 -0.03 -0.08 0.08 -0.08 0.03 3 1 -0.40 0.21 0.24 -0.02 0.05 0.09 0.21 -0.24 -0.29 4 1 0.24 -0.38 -0.10 0.04 -0.04 0.08 0.10 -0.07 -0.26 5 6 0.05 0.15 -0.07 -0.06 0.07 -0.04 -0.04 0.05 0.06 6 6 -0.03 -0.08 -0.08 -0.10 0.03 0.09 0.01 0.00 0.00 7 1 0.05 -0.01 0.02 -0.10 -0.08 -0.11 0.03 0.00 0.00 8 1 -0.08 -0.16 -0.05 -0.18 0.23 0.05 0.05 0.00 0.00 9 6 -0.01 0.04 0.04 -0.02 -0.07 -0.06 0.00 0.00 0.00 10 1 0.15 0.02 0.04 -0.28 0.01 -0.08 0.04 -0.02 0.01 11 6 -0.05 0.03 0.02 0.13 -0.01 -0.04 -0.01 0.01 0.00 12 1 0.09 -0.06 -0.07 0.08 0.08 0.22 0.03 -0.01 0.00 13 1 0.20 -0.06 0.02 -0.36 0.02 -0.04 0.02 -0.02 0.00 14 1 -0.27 -0.08 -0.20 0.40 0.06 0.35 -0.05 -0.02 -0.03 15 6 0.02 0.05 -0.01 0.01 0.06 0.03 -0.08 0.07 -0.05 16 1 -0.10 -0.08 -0.22 -0.05 -0.06 -0.15 0.01 -0.17 -0.44 17 1 -0.02 -0.05 0.09 0.04 -0.02 0.20 0.20 -0.01 0.45 18 1 0.04 -0.01 0.20 0.05 -0.05 0.12 0.06 -0.24 -0.23 19 8 -0.07 -0.08 0.16 -0.01 -0.01 0.05 0.01 -0.01 0.00 20 8 0.04 -0.05 -0.04 0.01 -0.02 -0.01 -0.01 0.01 0.01 21 1 0.01 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 974.7517 1013.2720 1019.1995 Red. masses -- 1.5972 1.5427 2.2495 Frc consts -- 0.8941 0.9332 1.3767 IR Inten -- 1.3180 1.1516 0.6399 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.16 -0.12 -0.30 0.16 0.12 0.15 0.06 -0.06 2 6 -0.02 -0.04 -0.06 0.04 0.04 0.06 -0.06 -0.03 0.00 3 1 0.09 0.01 0.05 -0.10 -0.03 -0.06 0.20 -0.05 -0.04 4 1 -0.11 0.13 0.17 0.14 -0.17 -0.20 -0.20 0.29 0.15 5 6 -0.09 0.01 -0.04 0.06 -0.02 0.02 0.01 0.02 -0.01 6 6 0.12 -0.01 0.02 -0.05 0.04 -0.06 -0.03 0.02 -0.04 7 1 0.43 -0.07 -0.11 0.06 0.13 0.11 0.06 0.08 0.07 8 1 0.09 0.08 0.00 -0.15 -0.17 0.01 0.08 -0.11 -0.02 9 6 0.02 0.01 0.05 -0.06 -0.09 0.04 -0.03 -0.06 0.00 10 1 -0.02 0.06 0.03 -0.11 0.14 -0.07 0.10 0.01 -0.05 11 6 -0.06 0.08 -0.05 0.06 0.08 -0.05 0.02 0.06 0.00 12 1 0.35 -0.04 0.18 0.47 0.00 0.32 0.29 -0.04 0.10 13 1 -0.21 -0.19 -0.05 -0.30 -0.21 -0.05 0.02 -0.14 0.01 14 1 -0.33 -0.17 -0.04 -0.10 -0.16 0.15 -0.19 -0.11 -0.04 15 6 -0.04 0.00 0.07 0.00 -0.05 -0.02 0.08 0.07 -0.03 16 1 0.12 0.04 0.14 0.06 0.06 0.16 -0.23 -0.10 -0.29 17 1 0.14 0.09 0.20 -0.03 0.04 -0.18 -0.17 -0.16 -0.07 18 1 -0.02 -0.04 -0.22 -0.04 0.05 -0.12 0.07 0.04 0.52 19 8 0.00 0.01 0.01 -0.02 0.01 -0.01 0.07 -0.17 -0.02 20 8 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.08 0.13 0.07 21 1 0.00 0.00 0.01 0.00 0.02 0.00 -0.03 -0.02 -0.02 25 26 27 A A A Frequencies -- 1035.9703 1106.1017 1150.0386 Red. masses -- 2.5347 1.9601 1.7575 Frc consts -- 1.6028 1.4130 1.3696 IR Inten -- 1.0398 0.5050 3.2559 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.14 0.05 0.12 -0.18 -0.05 0.06 -0.12 -0.03 2 6 0.05 0.10 -0.03 0.03 0.01 -0.06 0.01 0.03 -0.04 3 1 -0.40 0.21 0.18 -0.10 0.10 0.11 -0.10 0.09 0.10 4 1 0.23 -0.33 -0.12 0.09 -0.13 0.03 0.03 -0.05 0.06 5 6 -0.01 0.01 -0.03 -0.02 0.03 0.08 0.01 -0.05 0.05 6 6 0.03 -0.01 0.02 -0.02 0.04 0.08 -0.06 0.08 0.05 7 1 0.01 -0.03 -0.03 -0.19 -0.02 -0.01 -0.51 0.09 0.13 8 1 -0.12 0.07 0.02 0.45 0.12 -0.02 0.01 0.06 0.05 9 6 0.02 0.04 0.02 -0.11 -0.09 -0.13 0.16 -0.08 0.04 10 1 -0.11 0.02 0.04 0.08 -0.14 -0.13 0.66 -0.10 0.00 11 6 -0.01 -0.04 -0.02 0.05 0.08 0.12 -0.09 0.00 -0.08 12 1 -0.16 0.04 -0.01 0.28 -0.10 -0.09 0.02 0.00 0.05 13 1 -0.11 0.07 -0.02 0.49 -0.11 0.12 -0.26 -0.09 -0.08 14 1 0.14 0.06 0.07 -0.22 -0.05 -0.18 -0.16 -0.09 -0.03 15 6 -0.07 -0.04 0.05 -0.04 -0.04 -0.02 -0.02 0.02 -0.02 16 1 0.19 0.06 0.20 0.05 0.03 0.08 -0.02 -0.04 -0.10 17 1 0.17 0.14 0.12 0.03 0.05 -0.07 0.02 -0.01 0.07 18 1 -0.05 -0.06 -0.42 -0.05 0.00 -0.22 0.00 -0.03 -0.01 19 8 0.10 -0.18 -0.08 0.02 0.01 -0.04 0.01 0.02 -0.01 20 8 -0.08 0.13 0.08 0.00 0.00 0.01 0.00 -0.01 0.00 21 1 -0.02 -0.04 -0.03 0.01 -0.03 -0.01 0.00 -0.01 0.01 28 29 30 A A A Frequencies -- 1173.8071 1240.6214 1256.5983 Red. masses -- 1.8433 2.2343 2.4267 Frc consts -- 1.4964 2.0262 2.2576 IR Inten -- 13.5460 5.7875 30.0915 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.17 0.04 0.13 -0.14 -0.05 0.27 0.12 -0.12 2 6 0.04 -0.05 0.05 0.05 -0.03 -0.04 -0.09 -0.08 -0.02 3 1 0.15 -0.16 -0.18 0.08 -0.05 -0.06 0.29 -0.03 0.05 4 1 0.03 0.00 -0.15 0.11 -0.17 -0.08 -0.23 0.28 0.15 5 6 -0.04 0.14 -0.05 -0.16 0.13 0.16 0.22 0.20 0.03 6 6 -0.10 0.03 0.09 -0.03 -0.06 -0.06 -0.03 -0.07 -0.03 7 1 0.46 -0.08 -0.15 0.06 0.04 0.09 -0.45 -0.02 0.07 8 1 -0.34 0.22 0.08 0.62 -0.12 -0.14 -0.02 -0.05 -0.04 9 6 0.09 -0.02 -0.08 -0.02 0.07 0.10 -0.01 0.01 0.03 10 1 0.32 -0.17 -0.03 0.15 0.07 0.09 -0.01 0.05 0.02 11 6 -0.05 0.00 0.01 0.02 -0.05 -0.06 0.01 -0.01 -0.02 12 1 -0.02 -0.04 -0.09 -0.11 0.07 0.12 -0.04 0.03 0.03 13 1 0.07 0.00 0.01 -0.21 0.08 -0.06 -0.07 0.01 -0.02 14 1 -0.08 0.01 -0.11 0.16 0.01 0.14 0.04 -0.01 0.04 15 6 0.03 -0.08 0.01 0.05 -0.06 -0.05 -0.09 -0.07 0.00 16 1 0.01 0.10 0.29 -0.15 0.04 0.10 0.21 0.00 0.08 17 1 -0.05 0.05 -0.28 -0.13 -0.04 -0.32 0.14 0.21 -0.08 18 1 -0.08 0.17 0.01 -0.06 0.19 0.07 -0.09 0.00 -0.42 19 8 0.00 -0.04 0.01 0.02 0.00 -0.04 -0.02 -0.04 0.01 20 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 21 1 0.00 -0.01 -0.01 0.02 -0.06 0.00 0.02 -0.03 -0.06 31 32 33 A A A Frequencies -- 1290.5954 1335.1847 1405.6572 Red. masses -- 1.8619 1.5312 1.2256 Frc consts -- 1.8272 1.6083 1.4268 IR Inten -- 20.4038 2.4905 2.5887 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.16 -0.06 -0.08 0.10 0.03 0.12 -0.12 0.00 2 6 -0.03 0.02 -0.07 -0.01 0.01 0.02 -0.03 0.03 0.02 3 1 0.04 0.13 0.16 -0.07 0.01 0.02 0.12 -0.06 -0.14 4 1 0.00 -0.08 0.21 -0.05 0.09 -0.02 0.05 -0.14 -0.07 5 6 0.11 -0.06 0.20 0.08 -0.05 -0.11 -0.01 0.00 -0.01 6 6 -0.11 0.01 -0.03 -0.07 0.00 0.04 0.05 0.01 0.01 7 1 0.77 0.00 -0.08 0.28 -0.05 -0.06 -0.11 -0.06 -0.11 8 1 -0.26 -0.06 0.02 0.54 0.03 -0.07 -0.20 -0.10 0.07 9 6 0.01 0.03 -0.02 -0.11 0.05 0.02 -0.04 0.00 0.00 10 1 0.05 -0.04 0.01 0.57 -0.11 0.03 0.17 -0.03 0.00 11 6 0.00 -0.02 0.00 0.02 -0.03 -0.05 -0.08 -0.02 -0.04 12 1 -0.01 -0.01 0.00 0.04 0.04 0.17 0.35 -0.08 0.31 13 1 0.00 0.05 0.00 0.03 0.09 -0.04 0.38 0.19 -0.02 14 1 0.05 0.04 -0.01 0.20 0.04 0.16 0.28 0.20 0.16 15 6 -0.03 0.02 -0.04 -0.04 0.01 0.00 0.02 0.01 0.06 16 1 0.01 -0.09 -0.21 0.14 0.05 0.07 -0.12 -0.16 -0.23 17 1 -0.05 -0.02 -0.01 0.13 0.05 0.18 -0.13 0.04 -0.21 18 1 0.03 -0.11 -0.14 -0.01 -0.05 0.09 0.01 0.05 -0.25 19 8 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.02 -0.02 34 35 36 A A A Frequencies -- 1411.0879 1423.5749 1432.8240 Red. masses -- 1.3394 1.2789 1.4498 Frc consts -- 1.5713 1.5270 1.7537 IR Inten -- 15.0989 21.1120 8.4638 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.26 0.01 -0.23 0.20 0.01 -0.09 0.12 0.01 2 6 -0.07 0.07 0.06 0.06 -0.05 -0.03 0.03 -0.03 0.00 3 1 0.27 -0.13 -0.32 -0.25 0.08 0.21 -0.23 0.02 0.08 4 1 0.12 -0.31 -0.21 -0.09 0.26 0.11 -0.07 0.21 -0.04 5 6 0.03 -0.03 -0.06 -0.02 0.00 0.00 0.01 -0.02 -0.04 6 6 -0.04 0.00 0.01 0.03 0.01 0.01 -0.10 0.00 0.00 7 1 0.07 0.02 0.04 0.00 -0.08 -0.14 0.11 0.11 0.17 8 1 0.22 0.06 -0.04 -0.07 -0.11 0.05 0.45 0.13 -0.12 9 6 0.01 0.00 0.00 -0.06 0.02 -0.01 0.12 -0.03 0.02 10 1 -0.02 0.00 0.00 0.23 -0.07 0.01 -0.41 0.12 0.00 11 6 0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.01 0.00 12 1 -0.24 0.06 -0.18 -0.22 0.09 -0.07 0.20 -0.12 -0.02 13 1 -0.24 -0.13 0.01 -0.17 -0.07 0.00 0.09 0.04 0.01 14 1 -0.18 -0.15 -0.07 -0.13 -0.16 0.00 0.10 0.17 -0.07 15 6 0.00 0.02 0.07 0.03 0.01 0.09 0.01 0.02 0.07 16 1 0.01 -0.16 -0.22 -0.19 -0.23 -0.31 0.01 -0.14 -0.19 17 1 -0.11 0.07 -0.19 -0.15 0.07 -0.28 -0.12 0.06 -0.19 18 1 0.03 -0.03 -0.21 -0.01 0.11 -0.35 0.04 -0.05 -0.20 19 8 0.00 -0.01 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 21 1 -0.03 0.08 0.05 -0.04 0.09 0.06 0.10 -0.26 -0.14 37 38 39 A A A Frequencies -- 1438.6234 1461.1837 1481.7898 Red. masses -- 1.1359 1.1347 1.0553 Frc consts -- 1.3851 1.4274 1.3652 IR Inten -- 40.0678 2.8411 0.9452 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 -0.01 -0.05 -0.12 0.03 -0.01 -0.32 0.06 2 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.01 3 1 -0.01 0.02 0.05 -0.08 -0.05 -0.09 -0.29 -0.14 -0.28 4 1 -0.01 0.02 0.01 -0.03 0.09 0.06 -0.09 0.26 -0.02 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 6 6 -0.03 -0.01 0.00 0.04 -0.08 -0.03 0.01 0.01 0.00 7 1 0.00 0.03 0.07 0.06 0.27 0.54 -0.03 -0.07 -0.13 8 1 0.10 0.05 -0.04 -0.21 0.66 -0.14 -0.03 -0.15 0.04 9 6 0.04 -0.01 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 10 1 -0.13 0.04 0.00 0.19 -0.03 -0.01 -0.02 0.00 -0.01 11 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 12 1 0.09 -0.04 0.05 0.02 0.00 0.00 0.00 0.05 0.16 13 1 0.08 0.04 0.00 0.00 -0.02 0.00 -0.05 0.25 0.00 14 1 0.05 0.07 0.00 0.04 0.01 0.04 -0.10 -0.03 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 16 1 0.01 -0.01 -0.01 0.08 -0.04 -0.06 0.46 -0.06 -0.11 17 1 0.00 0.01 -0.02 -0.04 0.04 -0.09 0.04 0.22 -0.24 18 1 0.00 0.00 -0.02 0.02 -0.05 0.02 0.05 -0.18 0.27 19 8 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 0.80 0.41 0.00 0.00 0.00 -0.01 0.03 0.02 40 41 42 A A A Frequencies -- 1482.9885 1488.2437 1497.4623 Red. masses -- 1.0716 1.0455 1.0617 Frc consts -- 1.3885 1.3643 1.4027 IR Inten -- 7.6290 5.5207 2.1096 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 0.01 0.05 0.11 -0.03 0.17 0.42 -0.11 2 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 3 1 -0.08 -0.03 -0.05 0.04 0.04 0.09 0.15 0.16 0.35 4 1 -0.02 0.07 -0.02 0.02 -0.05 -0.06 0.08 -0.20 -0.20 5 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 7 1 0.02 -0.02 -0.03 0.02 0.04 0.08 -0.03 0.00 0.00 8 1 0.00 -0.04 0.00 0.02 0.10 -0.03 -0.04 0.01 0.01 9 6 0.03 0.01 0.00 0.03 -0.02 -0.02 -0.02 0.00 0.00 10 1 -0.06 0.02 0.00 -0.10 0.03 -0.03 0.08 -0.02 0.00 11 6 -0.03 0.04 -0.04 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.24 0.10 -0.07 -0.24 0.28 0.52 0.03 -0.03 -0.05 13 1 0.42 -0.47 -0.02 0.26 0.43 -0.01 -0.06 -0.02 0.00 14 1 0.00 -0.23 0.63 -0.34 -0.34 0.02 0.04 0.04 -0.03 15 6 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 16 1 0.16 -0.01 -0.03 -0.08 0.04 0.06 0.42 0.00 -0.02 17 1 -0.01 0.05 -0.08 -0.08 -0.11 0.05 -0.22 -0.01 -0.26 18 1 0.03 -0.08 0.08 0.03 -0.05 -0.09 0.17 -0.40 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.03 -0.02 0.01 -0.02 0.00 43 44 45 A A A Frequencies -- 1498.3433 1523.3530 2955.0159 Red. masses -- 1.0522 1.0566 1.0696 Frc consts -- 1.3918 1.4447 5.5031 IR Inten -- 3.1254 7.7265 23.8774 Atom AN X Y Z X Y Z X Y Z 1 1 -0.41 0.03 0.07 -0.33 -0.21 0.10 0.00 0.00 0.00 2 6 0.00 0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 3 1 0.41 0.06 0.08 0.13 -0.07 -0.16 0.00 -0.02 0.01 4 1 0.09 -0.29 0.49 -0.01 0.00 0.38 0.01 0.00 0.00 5 6 -0.02 0.00 -0.03 0.01 0.04 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.07 0.03 7 1 -0.02 0.01 0.02 -0.04 -0.03 -0.05 -0.03 0.85 -0.49 8 1 0.06 0.02 -0.01 0.06 -0.06 0.00 0.03 0.02 0.18 9 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.03 0.06 0.01 -0.01 -0.03 -0.02 -0.06 0.02 13 1 0.04 0.05 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.03 14 1 -0.04 -0.03 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 15 6 -0.01 -0.02 0.02 0.01 0.04 0.01 0.00 0.00 0.00 16 1 0.17 -0.13 -0.18 0.03 0.16 0.22 0.00 -0.02 0.01 17 1 0.20 0.29 -0.14 -0.40 -0.37 -0.01 0.00 0.00 0.00 18 1 -0.08 0.14 0.19 0.20 -0.41 -0.22 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2977.8746 3057.3826 3058.7766 Red. masses -- 1.0557 1.0494 1.0709 Frc consts -- 5.5159 5.7794 5.9030 IR Inten -- 33.1412 7.2619 25.4378 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.12 0.07 0.50 0.06 0.03 0.23 2 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.01 0.42 -0.22 0.00 0.24 -0.13 4 1 0.00 0.00 0.00 -0.40 -0.18 -0.03 -0.22 -0.10 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.04 -0.01 -0.01 -0.07 7 1 0.00 0.06 -0.03 0.00 0.09 -0.04 0.00 -0.12 0.05 8 1 0.00 0.00 0.00 -0.08 -0.11 -0.48 0.12 0.18 0.77 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.04 11 6 -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 0.36 0.83 -0.28 0.00 -0.01 0.00 0.02 0.04 -0.01 13 1 -0.01 -0.02 0.24 0.00 0.00 0.02 0.01 0.00 -0.13 14 1 0.12 -0.16 -0.05 0.00 0.00 0.00 -0.03 0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 16 1 0.00 0.00 0.00 0.00 -0.13 0.08 0.00 -0.21 0.13 17 1 0.00 0.00 0.00 -0.05 0.05 0.03 -0.10 0.10 0.06 18 1 0.00 0.00 0.00 0.11 0.05 0.00 0.20 0.09 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3060.8886 3063.0267 3120.2111 Red. masses -- 1.0775 1.0394 1.0989 Frc consts -- 5.9479 5.7458 6.3032 IR Inten -- 23.9996 11.8848 17.6349 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.05 0.03 0.22 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 0.00 0.02 -0.01 0.00 0.18 -0.10 0.00 0.00 0.00 4 1 -0.02 -0.01 0.00 -0.18 -0.08 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.02 0.03 0.11 0.03 0.05 0.20 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.06 0.12 11 6 -0.01 0.04 -0.07 0.00 0.00 0.00 -0.04 0.06 0.05 12 1 -0.11 -0.24 0.06 0.00 0.00 0.00 -0.04 -0.05 0.04 13 1 -0.02 0.02 0.86 0.00 0.00 0.03 0.01 0.01 -0.42 14 1 0.25 -0.28 -0.14 0.01 -0.01 0.00 0.56 -0.64 -0.27 15 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 -0.04 0.03 0.00 0.53 -0.32 0.00 0.00 0.00 17 1 -0.02 0.02 0.01 0.25 -0.25 -0.16 0.01 -0.01 0.00 18 1 0.04 0.02 0.00 -0.49 -0.21 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3133.6459 3137.3190 3144.3175 Red. masses -- 1.1024 1.1025 1.1028 Frc consts -- 6.3778 6.3939 6.4237 IR Inten -- 8.5090 20.4922 24.5494 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 -0.14 0.17 0.11 0.71 0.04 0.02 0.23 2 6 -0.01 -0.02 0.02 -0.03 0.03 -0.08 -0.06 -0.06 0.00 3 1 0.00 0.25 -0.13 -0.01 -0.52 0.26 -0.01 0.43 -0.23 4 1 0.13 0.05 0.01 0.19 0.09 0.00 0.73 0.31 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.07 -0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 16 1 0.01 -0.54 0.33 0.00 -0.16 0.10 0.00 0.14 -0.09 17 1 0.07 -0.04 -0.04 0.01 0.00 -0.01 -0.03 0.03 0.02 18 1 -0.63 -0.26 -0.01 -0.17 -0.07 0.00 0.15 0.06 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3159.0357 3179.7276 3696.1235 Red. masses -- 1.0997 1.0873 1.0681 Frc consts -- 6.4662 6.4773 8.5970 IR Inten -- 12.6049 19.1082 44.5491 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.01 0.01 0.04 0.00 0.00 0.00 9 6 0.00 0.01 0.01 -0.01 -0.04 -0.07 0.00 0.00 0.00 10 1 -0.01 -0.07 -0.15 0.08 0.42 0.87 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.00 14 1 0.02 -0.02 -0.01 -0.07 0.08 0.03 0.00 0.00 0.00 15 6 0.07 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.01 0.20 -0.13 0.00 0.03 -0.02 0.00 0.00 0.00 17 1 -0.56 0.57 0.38 -0.10 0.10 0.07 0.00 0.00 0.00 18 1 -0.31 -0.15 -0.01 -0.04 -0.02 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 0.06 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.95 -0.23 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 663.056911280.330461499.49154 X 0.99948 -0.02907 0.01402 Y 0.02820 0.99787 0.05886 Z -0.01570 -0.05843 0.99817 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13063 0.06765 0.05776 Rotational constants (GHZ): 2.72185 1.40959 1.20357 Zero-point vibrational energy 479751.7 (Joules/Mol) 114.66341 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.92 152.27 187.45 251.39 294.94 (Kelvin) 335.73 357.46 403.29 467.30 492.85 533.41 556.40 593.93 739.18 799.72 820.68 1123.61 1230.62 1279.86 1348.40 1367.15 1402.45 1457.87 1466.40 1490.53 1591.43 1654.65 1688.84 1784.98 1807.96 1856.88 1921.03 2022.42 2030.24 2048.20 2061.51 2069.86 2102.31 2131.96 2133.69 2141.25 2154.51 2155.78 2191.76 4251.60 4284.49 4398.89 4400.89 4403.93 4407.01 4489.28 4508.61 4513.90 4523.97 4545.14 4574.91 5317.89 Zero-point correction= 0.182728 (Hartree/Particle) Thermal correction to Energy= 0.193301 Thermal correction to Enthalpy= 0.194245 Thermal correction to Gibbs Free Energy= 0.146995 Sum of electronic and zero-point Energies= -386.611799 Sum of electronic and thermal Energies= -386.601226 Sum of electronic and thermal Enthalpies= -386.600282 Sum of electronic and thermal Free Energies= -386.647532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.298 38.427 99.446 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.633 Vibrational 119.520 32.466 29.246 Vibration 1 0.596 1.976 4.634 Vibration 2 0.605 1.945 3.344 Vibration 3 0.612 1.923 2.942 Vibration 4 0.627 1.874 2.384 Vibration 5 0.640 1.833 2.088 Vibration 6 0.654 1.790 1.853 Vibration 7 0.662 1.765 1.742 Vibration 8 0.680 1.710 1.532 Vibration 9 0.709 1.626 1.286 Vibration 10 0.722 1.590 1.200 Vibration 11 0.743 1.532 1.077 Vibration 12 0.755 1.499 1.013 Vibration 13 0.777 1.442 0.917 Vibration 14 0.869 1.220 0.625 Vibration 15 0.911 1.127 0.532 Vibration 16 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.243886D-67 -67.612814 -155.684258 Total V=0 0.272868D+17 16.435952 37.845178 Vib (Bot) 0.606258D-81 -81.217342 -187.009842 Vib (Bot) 1 0.376684D+01 0.575977 1.326237 Vib (Bot) 2 0.193687D+01 0.287101 0.661075 Vib (Bot) 3 0.156467D+01 0.194424 0.447677 Vib (Bot) 4 0.115161D+01 0.061306 0.141161 Vib (Bot) 5 0.970797D+00 -0.012872 -0.029638 Vib (Bot) 6 0.842819D+00 -0.074266 -0.171003 Vib (Bot) 7 0.786132D+00 -0.104505 -0.240631 Vib (Bot) 8 0.685800D+00 -0.163803 -0.377169 Vib (Bot) 9 0.577110D+00 -0.238741 -0.549722 Vib (Bot) 10 0.541198D+00 -0.266644 -0.613970 Vib (Bot) 11 0.490828D+00 -0.309070 -0.711661 Vib (Bot) 12 0.465331D+00 -0.332238 -0.765007 Vib (Bot) 13 0.427687D+00 -0.368874 -0.849363 Vib (Bot) 14 0.315976D+00 -0.500346 -1.152088 Vib (Bot) 15 0.280752D+00 -0.551677 -1.270282 Vib (Bot) 16 0.269710D+00 -0.569103 -1.310409 Vib (V=0) 0.678302D+03 2.831423 6.519593 Vib (V=0) 1 0.429988D+01 0.633456 1.458587 Vib (V=0) 2 0.250037D+01 0.398004 0.916439 Vib (V=0) 3 0.214262D+01 0.330945 0.762030 Vib (V=0) 4 0.175547D+01 0.244394 0.562737 Vib (V=0) 5 0.159199D+01 0.201941 0.464986 Vib (V=0) 6 0.147997D+01 0.170253 0.392023 Vib (V=0) 7 0.143167D+01 0.155842 0.358840 Vib (V=0) 8 0.134872D+01 0.129921 0.299154 Vib (V=0) 9 0.126358D+01 0.101603 0.233950 Vib (V=0) 10 0.123681D+01 0.092305 0.212539 Vib (V=0) 11 0.120065D+01 0.079417 0.182864 Vib (V=0) 12 0.118303D+01 0.072996 0.168081 Vib (V=0) 13 0.115796D+01 0.063695 0.146663 Vib (V=0) 14 0.109147D+01 0.038013 0.087529 Vib (V=0) 15 0.107343D+01 0.030774 0.070859 Vib (V=0) 16 0.106811D+01 0.028614 0.065886 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.403882D+06 5.606255 12.908879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001040 -0.000000826 -0.000001543 2 6 -0.000005537 0.000003734 0.000008433 3 1 -0.000001464 0.000000144 0.000001753 4 1 0.000000940 -0.000000116 -0.000000823 5 6 0.000000710 -0.000010369 0.000000306 6 6 0.000003133 0.000003363 0.000007476 7 1 -0.000002477 -0.000003825 -0.000000167 8 1 -0.000000603 -0.000002081 -0.000002463 9 6 -0.000000839 0.000003136 -0.000002342 10 1 -0.000000510 0.000004717 -0.000002250 11 6 0.000005640 -0.000004878 0.000005965 12 1 -0.000000850 -0.000000978 0.000000068 13 1 -0.000000628 -0.000000725 -0.000001701 14 1 -0.000001397 0.000000887 0.000001933 15 6 0.000000198 0.000000418 0.000001229 16 1 0.000000766 0.000000185 0.000002577 17 1 0.000003095 0.000000353 0.000001650 18 1 0.000000312 0.000003037 -0.000003260 19 8 -0.000007226 0.000015598 -0.000003997 20 8 0.000021600 -0.000006272 -0.000006270 21 1 -0.000013822 -0.000005502 -0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021600 RMS 0.000005122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015381 RMS 0.000003351 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00099 0.00116 0.00196 0.00282 0.00545 Eigenvalues --- 0.00781 0.01364 0.02270 0.03819 0.04170 Eigenvalues --- 0.04339 0.04410 0.04522 0.04536 0.04650 Eigenvalues --- 0.05564 0.05716 0.06891 0.07435 0.08181 Eigenvalues --- 0.10406 0.11809 0.11967 0.12221 0.12593 Eigenvalues --- 0.13180 0.13311 0.14035 0.14491 0.14796 Eigenvalues --- 0.15034 0.17381 0.18348 0.19224 0.20076 Eigenvalues --- 0.22290 0.26767 0.27737 0.29025 0.30158 Eigenvalues --- 0.31028 0.32046 0.32264 0.33047 0.33621 Eigenvalues --- 0.34002 0.34087 0.34208 0.34333 0.34438 Eigenvalues --- 0.34835 0.34889 0.35197 0.35856 0.36475 Eigenvalues --- 0.46578 0.49925 Angle between quadratic step and forces= 78.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061889 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 0.00000 0.00000 0.00001 0.00001 2.05930 R2 2.05899 0.00000 0.00000 0.00000 0.00000 2.05898 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.87961 -0.00001 0.00000 -0.00003 -0.00003 2.87958 R5 2.91400 0.00000 0.00000 -0.00006 -0.00006 2.91394 R6 2.87630 0.00001 0.00000 0.00001 0.00001 2.87632 R7 2.71440 0.00001 0.00000 0.00004 0.00004 2.71444 R8 2.08146 0.00000 0.00000 0.00002 0.00002 2.08148 R9 2.06670 0.00000 0.00000 0.00003 0.00003 2.06672 R10 2.81214 0.00000 0.00000 0.00000 0.00000 2.81213 R11 2.04707 0.00000 0.00000 -0.00001 -0.00001 2.04706 R12 2.80834 0.00000 0.00000 -0.00001 -0.00001 2.80833 R13 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 R14 2.06489 0.00000 0.00000 0.00002 0.00002 2.06492 R15 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 R16 2.06061 0.00000 0.00000 0.00001 0.00001 2.06062 R17 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R18 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 R19 2.68252 -0.00002 0.00000 -0.00005 -0.00005 2.68247 R20 1.83077 0.00002 0.00000 0.00002 0.00002 1.83079 A1 1.89509 0.00000 0.00000 0.00001 0.00001 1.89510 A2 1.89497 0.00000 0.00000 -0.00001 -0.00001 1.89496 A3 1.93157 0.00000 0.00000 -0.00001 -0.00001 1.93155 A4 1.89746 0.00000 0.00000 0.00001 0.00001 1.89747 A5 1.91920 0.00000 0.00000 0.00000 0.00000 1.91920 A6 1.92483 0.00000 0.00000 0.00001 0.00001 1.92485 A7 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A8 1.93068 0.00000 0.00000 -0.00003 -0.00003 1.93065 A9 1.78316 0.00000 0.00000 -0.00003 -0.00003 1.78313 A10 1.96925 0.00000 0.00000 0.00004 0.00004 1.96929 A11 1.92040 0.00000 0.00000 0.00000 0.00000 1.92041 A12 1.94421 0.00000 0.00000 0.00000 0.00000 1.94421 A13 1.86329 0.00000 0.00000 0.00007 0.00007 1.86336 A14 1.88099 0.00000 0.00000 -0.00001 -0.00001 1.88099 A15 2.04685 0.00000 0.00000 0.00007 0.00007 2.04693 A16 1.84629 0.00000 0.00000 -0.00009 -0.00009 1.84620 A17 1.90696 0.00000 0.00000 -0.00003 -0.00003 1.90693 A18 1.90894 0.00000 0.00000 -0.00003 -0.00003 1.90891 A19 2.06626 0.00000 0.00000 0.00008 0.00008 2.06634 A20 2.09929 -0.00001 0.00000 -0.00015 -0.00015 2.09914 A21 2.06041 0.00000 0.00000 0.00004 0.00004 2.06045 A22 1.94358 0.00000 0.00000 0.00000 0.00000 1.94359 A23 1.94527 0.00000 0.00000 0.00000 0.00000 1.94527 A24 1.95446 0.00000 0.00000 0.00002 0.00002 1.95447 A25 1.85547 0.00000 0.00000 -0.00005 -0.00005 1.85542 A26 1.86688 0.00000 0.00000 0.00005 0.00005 1.86693 A27 1.89355 0.00000 0.00000 -0.00001 -0.00001 1.89354 A28 1.91439 0.00000 0.00000 0.00000 0.00000 1.91440 A29 1.95322 0.00001 0.00000 0.00006 0.00006 1.95327 A30 1.91683 0.00000 0.00000 -0.00004 -0.00004 1.91679 A31 1.89733 0.00000 0.00000 -0.00002 -0.00002 1.89731 A32 1.89634 0.00000 0.00000 0.00001 0.00001 1.89634 A33 1.88464 0.00000 0.00000 -0.00001 -0.00001 1.88463 A34 1.94182 0.00000 0.00000 -0.00001 -0.00001 1.94181 A35 1.78742 0.00000 0.00000 0.00000 0.00000 1.78741 D1 1.03471 0.00000 0.00000 0.00007 0.00007 1.03477 D2 -3.07031 0.00000 0.00000 0.00010 0.00010 -3.07021 D3 -0.99903 0.00000 0.00000 0.00008 0.00008 -0.99896 D4 -1.05897 0.00000 0.00000 0.00007 0.00007 -1.05890 D5 1.11920 0.00000 0.00000 0.00011 0.00011 1.11931 D6 -3.09270 0.00000 0.00000 0.00008 0.00008 -3.09262 D7 3.13188 0.00000 0.00000 0.00005 0.00005 3.13193 D8 -0.97314 0.00000 0.00000 0.00009 0.00009 -0.97305 D9 1.09814 0.00000 0.00000 0.00006 0.00006 1.09820 D10 1.06852 0.00000 0.00000 -0.00017 -0.00017 1.06835 D11 -0.90819 0.00000 0.00000 -0.00010 -0.00010 -0.90829 D12 -3.07003 0.00000 0.00000 -0.00010 -0.00010 -3.07013 D13 -1.08699 0.00000 0.00000 -0.00016 -0.00016 -1.08715 D14 -3.06370 0.00000 0.00000 -0.00009 -0.00009 -3.06379 D15 1.05765 0.00000 0.00000 -0.00009 -0.00009 1.05756 D16 3.01308 0.00000 0.00000 -0.00020 -0.00020 3.01288 D17 1.03637 0.00000 0.00000 -0.00013 -0.00013 1.03624 D18 -1.12546 0.00000 0.00000 -0.00013 -0.00013 -1.12560 D19 -1.08594 0.00000 0.00000 0.00015 0.00015 -1.08579 D20 3.08997 0.00000 0.00000 0.00013 0.00013 3.09010 D21 0.99703 0.00000 0.00000 0.00013 0.00013 0.99717 D22 1.05648 0.00000 0.00000 0.00016 0.00016 1.05664 D23 -1.05080 0.00000 0.00000 0.00015 0.00015 -1.05065 D24 3.13945 0.00000 0.00000 0.00015 0.00015 3.13960 D25 -3.05659 0.00000 0.00000 0.00020 0.00020 -3.05639 D26 1.11932 0.00000 0.00000 0.00019 0.00019 1.11951 D27 -0.97362 0.00000 0.00000 0.00019 0.00019 -0.97343 D28 -2.95885 0.00000 0.00000 -0.00016 -0.00016 -2.95901 D29 1.30020 0.00000 0.00000 -0.00014 -0.00014 1.30006 D30 -0.89718 0.00000 0.00000 -0.00021 -0.00021 -0.89739 D31 -0.83135 0.00000 0.00000 0.00112 0.00112 -0.83023 D32 2.67401 0.00000 0.00000 0.00119 0.00119 2.67520 D33 1.29078 0.00000 0.00000 0.00125 0.00125 1.29202 D34 -1.48705 0.00000 0.00000 0.00131 0.00131 -1.48574 D35 -2.97897 0.00000 0.00000 0.00111 0.00111 -2.97787 D36 0.52639 0.00000 0.00000 0.00117 0.00117 0.52756 D37 1.23975 0.00000 0.00000 -0.00123 -0.00123 1.23852 D38 -0.82909 0.00000 0.00000 -0.00116 -0.00116 -0.83025 D39 -2.95397 0.00000 0.00000 -0.00115 -0.00115 -2.95512 D40 -1.53926 0.00000 0.00000 -0.00117 -0.00117 -1.54044 D41 2.67508 0.00000 0.00000 -0.00111 -0.00111 2.67397 D42 0.55020 0.00000 0.00000 -0.00110 -0.00110 0.54910 D43 -1.31305 0.00000 0.00000 -0.00037 -0.00037 -1.31343 Item Value Threshold Converged? 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Job cpu time: 5 days 23 hours 56 minutes 12.1 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 10:17:42 2018.