Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148184/Gau-5171.inp" -scrdir="/scratch/8148184/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5176. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1ts19.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.35836 0.11472 -0.73617 1 2.47106 1.20283 -0.76198 1 3.26014 -0.32313 -0.29726 1 2.25867 -0.25093 -1.76478 6 1.13639 -0.25126 0.09098 1 1.26764 0.02451 1.14299 6 -0.18087 0.38033 -0.44924 1 -0.20466 0.22442 -1.53597 6 -1.42721 -0.19978 0.18515 1 -1.68724 0.28021 1.13157 1 -0.87125 -1.38061 0.67571 6 -2.58835 -0.55612 -0.7101 1 -2.2808 -1.22357 -1.52417 1 -3.39402 -1.04405 -0.15148 1 -3.01 0.35157 -1.17306 8 0.98345 -1.67498 0.00652 8 0.02013 -2.07013 0.97588 1 -0.70919 2.86952 1.0738 8 -0.1252 1.82203 -0.38645 8 0.01034 2.21582 1.01666 Add virtual bond connecting atoms O17 and H11 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5203 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5575 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4344 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0981 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.514 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5089 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1662 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0967 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1027 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4226 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9738 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4636 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8114 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5978 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.5724 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5313 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3533 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.9241 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4443 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.1692 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.0136 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4109 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.6138 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.9708 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.6981 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.2969 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 110.9242 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.0249 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 100.6959 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.3297 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.9884 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.3827 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.7565 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.613 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6371 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.4231 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.2884 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.2497 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.4333 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.9252 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 100.2508 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.2914 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.6971 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.5853 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 58.2276 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 175.8068 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.2106 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 178.0236 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -64.3972 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.526 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -61.6611 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 55.9181 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 46.1776 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 168.099 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -63.1263 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 171.0981 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.9805 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 61.7941 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -71.4266 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 50.4948 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 179.2694 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.5827 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 48.1522 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.8455 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 84.8791 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -135.1473 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -154.5087 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -14.5351 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -42.6504 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 97.3233 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -62.1859 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -175.9791 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 66.5711 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.7396 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 175.0904 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -65.4618 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -167.3604 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -46.0096 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 73.4382 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 54.4054 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -129.1862 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358357 0.114721 -0.736173 2 1 0 2.471061 1.202828 -0.761983 3 1 0 3.260139 -0.323131 -0.297263 4 1 0 2.258668 -0.250926 -1.764783 5 6 0 1.136390 -0.251256 0.090983 6 1 0 1.267639 0.024512 1.142993 7 6 0 -0.180872 0.380327 -0.449240 8 1 0 -0.204663 0.224424 -1.535972 9 6 0 -1.427207 -0.199782 0.185150 10 1 0 -1.687244 0.280212 1.131566 11 1 0 -0.871250 -1.380610 0.675708 12 6 0 -2.588350 -0.556124 -0.710095 13 1 0 -2.280801 -1.223567 -1.524165 14 1 0 -3.394023 -1.044050 -0.151477 15 1 0 -3.010004 0.351571 -1.173060 16 8 0 0.983448 -1.674983 0.006523 17 8 0 0.020132 -2.070130 0.975882 18 1 0 -0.709187 2.869515 1.073800 19 8 0 -0.125200 1.822031 -0.386451 20 8 0 0.010339 2.215820 1.016657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094233 0.000000 3 H 1.094334 1.779652 0.000000 4 H 1.096209 1.778797 1.778137 0.000000 5 C 1.520306 2.150176 2.160141 2.168727 0.000000 6 H 2.174642 2.542752 2.482992 3.084342 1.095445 7 C 2.569156 2.794113 3.515467 2.842620 1.557536 8 H 2.687152 2.952259 3.720090 2.519189 2.161406 9 C 3.908739 4.249808 4.713719 4.170195 2.565842 10 H 4.459005 4.661357 5.184802 4.923532 3.055844 11 H 3.828810 4.462303 4.374164 4.126569 2.376544 12 C 4.992056 5.356701 5.867669 4.969819 3.822088 13 H 4.892211 5.389667 5.746137 4.648732 3.902728 14 H 5.896990 6.310340 6.694688 5.931671 4.605643 15 H 5.391314 5.561987 6.366862 5.335920 4.376504 16 O 2.375924 3.329473 2.665166 2.606079 1.434407 17 O 3.629325 4.442914 3.894939 3.978918 2.310277 18 H 4.502746 4.032607 5.275258 5.157797 3.756500 19 O 3.034019 2.695368 4.008765 3.446705 2.473474 20 O 3.605582 3.200760 4.328263 4.344678 2.865541 6 7 8 9 10 6 H 0.000000 7 C 2.181741 0.000000 8 H 3.063412 1.098116 0.000000 9 C 2.868792 1.514044 2.153329 0.000000 10 H 2.965948 2.185893 3.052363 1.092573 0.000000 11 H 2.601455 2.200688 2.812828 1.394306 1.905776 12 C 4.317375 2.596331 2.640699 1.508873 2.214309 13 H 4.611167 2.852655 2.531238 2.167606 3.109111 14 H 4.954651 3.527301 3.701063 2.166673 2.512561 15 H 4.875377 2.920399 2.831574 2.157306 2.658211 16 O 2.064125 2.405756 2.720045 2.831852 3.495870 17 O 2.443711 2.841851 3.409534 2.493642 2.909206 18 H 3.465064 2.965607 3.749928 3.275032 2.768469 19 O 2.740488 1.444144 1.969787 2.471776 2.668626 20 O 2.529544 2.356788 3.244657 2.931395 2.577124 11 12 13 14 15 11 H 0.000000 12 C 2.355559 0.000000 13 H 2.617430 1.096712 0.000000 14 H 2.676171 1.095096 1.776446 0.000000 15 H 3.315518 1.102742 1.770896 1.771683 0.000000 16 O 1.993582 3.810922 3.633470 4.425527 4.630982 17 O 1.166235 3.455273 3.501599 3.739015 4.434446 18 H 4.271803 4.295176 5.096343 4.901596 4.084383 19 O 3.455674 3.439110 3.900856 4.353715 3.332132 20 O 3.718569 4.173551 4.851235 4.856024 4.170462 16 17 18 19 20 16 O 0.000000 17 O 1.422595 0.000000 18 H 4.965537 4.994155 0.000000 19 O 3.689531 4.126256 1.889602 0.000000 20 O 4.135899 4.286155 0.973807 1.463609 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358357 0.114725 -0.736173 2 1 0 2.471059 1.202832 -0.761983 3 1 0 3.260140 -0.323125 -0.297263 4 1 0 2.258669 -0.250922 -1.764783 5 6 0 1.136391 -0.251254 0.090983 6 1 0 1.267639 0.024514 1.142993 7 6 0 -0.180873 0.380327 -0.449240 8 1 0 -0.204663 0.224424 -1.535972 9 6 0 -1.427207 -0.199785 0.185150 10 1 0 -1.687244 0.280209 1.131566 11 1 0 -0.871247 -1.380612 0.675708 12 6 0 -2.588349 -0.556129 -0.710095 13 1 0 -2.280799 -1.223571 -1.524165 14 1 0 -3.394021 -1.044056 -0.151477 15 1 0 -3.010005 0.351566 -1.173060 16 8 0 0.983451 -1.674981 0.006523 17 8 0 0.020136 -2.070130 0.975882 18 1 0 -0.709192 2.869514 1.073800 19 8 0 -0.125203 1.822031 -0.386451 20 8 0 0.010335 2.215820 1.016657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5876566 1.5193346 0.9652266 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.6316144729 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.6199394847 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.815346274 A.U. after 19 cycles NFock= 19 Conv=0.42D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.70361510D+02 **** Warning!!: The largest beta MO coefficient is 0.70994845D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-01 8.90D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.92D-03 1.60D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.54D-04 3.18D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-06 3.23D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-07 3.38D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-09 3.86D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-11 3.54D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-13 3.77D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.48D-15 5.42D-09. 14 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.90D-15 6.33D-09. 6 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.89D-15 3.26D-09. 6 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.18D-15 3.25D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-15 3.88D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 6.39D-15 3.62D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 8.96D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 6.49D-15 4.14D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-14 5.86D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 7.05D-15 3.99D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 7.65D-15 5.27D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-15 2.99D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 5.87D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 6.86D-15 4.52D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 5.71D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-15 4.53D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 5.65D-15 4.40D-09. 1 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 545 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33196 -19.32538 -19.31619 -19.30799 -10.36264 Alpha occ. eigenvalues -- -10.35128 -10.32490 -10.30022 -10.28533 -1.23450 Alpha occ. eigenvalues -- -1.22623 -1.03633 -0.99385 -0.90755 -0.84938 Alpha occ. eigenvalues -- -0.79473 -0.71172 -0.70283 -0.63733 -0.61897 Alpha occ. eigenvalues -- -0.58103 -0.57155 -0.56003 -0.54795 -0.52467 Alpha occ. eigenvalues -- -0.50868 -0.49123 -0.48729 -0.47547 -0.46307 Alpha occ. eigenvalues -- -0.45446 -0.44378 -0.43385 -0.40687 -0.36653 Alpha occ. eigenvalues -- -0.34907 -0.31167 Alpha virt. eigenvalues -- 0.02410 0.03455 0.03633 0.04239 0.05183 Alpha virt. eigenvalues -- 0.05460 0.05849 0.06196 0.06719 0.07605 Alpha virt. eigenvalues -- 0.07912 0.08006 0.10067 0.10465 0.10903 Alpha virt. eigenvalues -- 0.11372 0.11613 0.12364 0.12597 0.13217 Alpha virt. eigenvalues -- 0.13438 0.13881 0.14126 0.14611 0.15023 Alpha virt. eigenvalues -- 0.15352 0.16080 0.16297 0.16457 0.17239 Alpha virt. eigenvalues -- 0.17628 0.19057 0.19451 0.20267 0.20804 Alpha virt. eigenvalues -- 0.21056 0.21258 0.22323 0.22722 0.23299 Alpha virt. eigenvalues -- 0.23417 0.23902 0.24678 0.25014 0.25275 Alpha virt. eigenvalues -- 0.26089 0.26282 0.26542 0.27249 0.28132 Alpha virt. eigenvalues -- 0.28341 0.28636 0.29405 0.30057 0.30309 Alpha virt. eigenvalues -- 0.31196 0.32211 0.32379 0.32634 0.33288 Alpha virt. eigenvalues -- 0.33621 0.34073 0.34449 0.34832 0.35956 Alpha virt. eigenvalues -- 0.36451 0.36771 0.37099 0.37165 0.37595 Alpha virt. eigenvalues -- 0.37837 0.38618 0.39252 0.39674 0.39696 Alpha virt. eigenvalues -- 0.40614 0.40799 0.41022 0.41743 0.42131 Alpha virt. eigenvalues -- 0.42288 0.43321 0.43431 0.43970 0.44641 Alpha virt. eigenvalues -- 0.45040 0.45457 0.45699 0.46239 0.47007 Alpha virt. eigenvalues -- 0.47886 0.48512 0.49255 0.50153 0.50344 Alpha virt. eigenvalues -- 0.50861 0.51319 0.51503 0.52436 0.52969 Alpha virt. eigenvalues -- 0.53161 0.53543 0.54530 0.54719 0.55337 Alpha virt. eigenvalues -- 0.55450 0.56040 0.57111 0.57774 0.58774 Alpha virt. eigenvalues -- 0.58823 0.59290 0.59555 0.60356 0.61482 Alpha virt. eigenvalues -- 0.61822 0.62378 0.62851 0.63628 0.65052 Alpha virt. eigenvalues -- 0.65553 0.66305 0.67060 0.68798 0.68965 Alpha virt. eigenvalues -- 0.70541 0.70830 0.72050 0.72602 0.73737 Alpha virt. eigenvalues -- 0.74169 0.74539 0.75305 0.76472 0.76522 Alpha virt. eigenvalues -- 0.77530 0.78022 0.79084 0.79299 0.79882 Alpha virt. eigenvalues -- 0.80433 0.81037 0.81794 0.82674 0.83010 Alpha virt. eigenvalues -- 0.83365 0.84106 0.84747 0.85525 0.86778 Alpha virt. eigenvalues -- 0.87219 0.87471 0.87661 0.88750 0.89504 Alpha virt. eigenvalues -- 0.89997 0.90699 0.91079 0.91274 0.92008 Alpha virt. eigenvalues -- 0.92430 0.93069 0.93565 0.94473 0.95384 Alpha virt. eigenvalues -- 0.95532 0.95927 0.96874 0.97677 0.98191 Alpha virt. eigenvalues -- 0.99143 0.99526 0.99625 1.00852 1.01165 Alpha virt. eigenvalues -- 1.01987 1.02869 1.03903 1.04184 1.04724 Alpha virt. eigenvalues -- 1.05433 1.06117 1.06422 1.07202 1.08142 Alpha virt. eigenvalues -- 1.09107 1.09896 1.10519 1.11291 1.11800 Alpha virt. eigenvalues -- 1.12491 1.12813 1.13154 1.14500 1.15540 Alpha virt. eigenvalues -- 1.15710 1.16535 1.16808 1.17776 1.18344 Alpha virt. eigenvalues -- 1.19206 1.20249 1.20751 1.21440 1.22093 Alpha virt. eigenvalues -- 1.22602 1.23441 1.24743 1.25393 1.26575 Alpha virt. eigenvalues -- 1.26899 1.27069 1.28110 1.28763 1.29266 Alpha virt. eigenvalues -- 1.30659 1.31699 1.32523 1.33058 1.33329 Alpha virt. eigenvalues -- 1.34953 1.35445 1.36155 1.36937 1.37253 Alpha virt. eigenvalues -- 1.39304 1.39793 1.40639 1.41666 1.42581 Alpha virt. eigenvalues -- 1.43915 1.44977 1.45643 1.46254 1.46814 Alpha virt. eigenvalues -- 1.48297 1.48519 1.49357 1.49884 1.50795 Alpha virt. eigenvalues -- 1.51917 1.52263 1.53425 1.53527 1.54505 Alpha virt. eigenvalues -- 1.54934 1.56142 1.56454 1.56972 1.57595 Alpha virt. eigenvalues -- 1.57974 1.58489 1.59277 1.59976 1.61189 Alpha virt. eigenvalues -- 1.62242 1.62666 1.63414 1.63965 1.64850 Alpha virt. eigenvalues -- 1.65807 1.66250 1.66559 1.67566 1.68046 Alpha virt. eigenvalues -- 1.68488 1.69905 1.70099 1.71197 1.72169 Alpha virt. eigenvalues -- 1.73022 1.73199 1.74094 1.74616 1.75676 Alpha virt. eigenvalues -- 1.76357 1.77203 1.77987 1.78114 1.79636 Alpha virt. eigenvalues -- 1.81080 1.81565 1.82538 1.83455 1.84495 Alpha virt. eigenvalues -- 1.86799 1.86988 1.87746 1.88362 1.88800 Alpha virt. eigenvalues -- 1.90042 1.90737 1.91636 1.92494 1.93029 Alpha virt. eigenvalues -- 1.94458 1.95570 1.97732 1.98559 1.99950 Alpha virt. eigenvalues -- 2.00625 2.02127 2.03131 2.04750 2.05278 Alpha virt. eigenvalues -- 2.06445 2.08525 2.08912 2.09810 2.10488 Alpha virt. eigenvalues -- 2.11191 2.12137 2.12509 2.13674 2.14626 Alpha virt. eigenvalues -- 2.15981 2.17202 2.18712 2.18919 2.20230 Alpha virt. eigenvalues -- 2.20643 2.21252 2.23096 2.24907 2.25481 Alpha virt. eigenvalues -- 2.27389 2.29290 2.29592 2.30851 2.31350 Alpha virt. eigenvalues -- 2.33104 2.34424 2.36024 2.37646 2.39656 Alpha virt. eigenvalues -- 2.40561 2.41283 2.41797 2.43226 2.45757 Alpha virt. eigenvalues -- 2.46849 2.49209 2.50273 2.50970 2.51275 Alpha virt. eigenvalues -- 2.52109 2.54436 2.55175 2.57707 2.61207 Alpha virt. eigenvalues -- 2.63614 2.64969 2.65744 2.66698 2.67992 Alpha virt. eigenvalues -- 2.69358 2.71076 2.73054 2.75348 2.76676 Alpha virt. eigenvalues -- 2.80485 2.81253 2.82330 2.82901 2.85292 Alpha virt. eigenvalues -- 2.86186 2.87741 2.89283 2.93237 2.94615 Alpha virt. eigenvalues -- 2.95065 2.96654 2.98772 2.99721 3.01054 Alpha virt. eigenvalues -- 3.02642 3.03315 3.10398 3.11201 3.11825 Alpha virt. eigenvalues -- 3.13073 3.14347 3.16866 3.18593 3.20089 Alpha virt. eigenvalues -- 3.20474 3.23814 3.24822 3.25451 3.27084 Alpha virt. eigenvalues -- 3.30772 3.31271 3.31950 3.32334 3.35520 Alpha virt. eigenvalues -- 3.36165 3.38047 3.39101 3.41776 3.42025 Alpha virt. eigenvalues -- 3.43304 3.43605 3.45716 3.47848 3.48348 Alpha virt. eigenvalues -- 3.48977 3.49613 3.50567 3.52245 3.54248 Alpha virt. eigenvalues -- 3.55172 3.55574 3.59215 3.60420 3.60935 Alpha virt. eigenvalues -- 3.62169 3.63515 3.64164 3.65449 3.66156 Alpha virt. eigenvalues -- 3.67933 3.69568 3.70453 3.72473 3.73601 Alpha virt. eigenvalues -- 3.74387 3.75255 3.76675 3.77188 3.79399 Alpha virt. eigenvalues -- 3.79575 3.81614 3.83634 3.86195 3.86875 Alpha virt. eigenvalues -- 3.87652 3.89218 3.91954 3.93159 3.94924 Alpha virt. eigenvalues -- 3.95645 3.96646 3.97704 3.98167 4.00311 Alpha virt. eigenvalues -- 4.01106 4.02270 4.03390 4.04358 4.05619 Alpha virt. eigenvalues -- 4.05946 4.06925 4.08113 4.10511 4.11451 Alpha virt. eigenvalues -- 4.13459 4.13970 4.14908 4.18096 4.19327 Alpha virt. eigenvalues -- 4.20408 4.21572 4.23660 4.24498 4.25887 Alpha virt. eigenvalues -- 4.27238 4.29786 4.30179 4.30867 4.32275 Alpha virt. eigenvalues -- 4.33623 4.35402 4.36660 4.37031 4.38784 Alpha virt. eigenvalues -- 4.40626 4.42341 4.44985 4.46501 4.48233 Alpha virt. eigenvalues -- 4.48413 4.48811 4.52224 4.52792 4.54884 Alpha virt. eigenvalues -- 4.56320 4.57749 4.58610 4.59072 4.60754 Alpha virt. eigenvalues -- 4.62735 4.63525 4.66227 4.66419 4.67654 Alpha virt. eigenvalues -- 4.69160 4.72637 4.74420 4.75576 4.76035 Alpha virt. eigenvalues -- 4.79743 4.81793 4.83184 4.84602 4.85363 Alpha virt. eigenvalues -- 4.90022 4.91669 4.92645 4.94819 4.95534 Alpha virt. eigenvalues -- 4.97865 4.99965 5.00749 5.02284 5.02500 Alpha virt. eigenvalues -- 5.03379 5.04433 5.05122 5.06701 5.08346 Alpha virt. eigenvalues -- 5.09321 5.10173 5.13434 5.14108 5.14891 Alpha virt. eigenvalues -- 5.19375 5.21035 5.21562 5.23150 5.25597 Alpha virt. eigenvalues -- 5.26632 5.28616 5.28930 5.29651 5.32422 Alpha virt. eigenvalues -- 5.34431 5.38898 5.40721 5.41439 5.43896 Alpha virt. eigenvalues -- 5.45293 5.47656 5.52995 5.54493 5.55973 Alpha virt. eigenvalues -- 5.59729 5.60897 5.62212 5.66435 5.69740 Alpha virt. eigenvalues -- 5.70413 5.72907 5.79314 5.80349 5.82118 Alpha virt. eigenvalues -- 5.86862 5.89921 5.91892 5.92436 5.95276 Alpha virt. eigenvalues -- 5.99096 6.02349 6.04272 6.09602 6.17538 Alpha virt. eigenvalues -- 6.23018 6.23666 6.30372 6.32379 6.34224 Alpha virt. eigenvalues -- 6.35936 6.40387 6.42742 6.45626 6.49475 Alpha virt. eigenvalues -- 6.51892 6.53873 6.54691 6.56419 6.58770 Alpha virt. eigenvalues -- 6.62987 6.64256 6.65903 6.68738 6.71646 Alpha virt. eigenvalues -- 6.72619 6.73658 6.78949 6.80566 6.81060 Alpha virt. eigenvalues -- 6.88738 6.90054 6.92265 6.93357 6.96079 Alpha virt. eigenvalues -- 6.97602 6.98072 7.02749 7.04121 7.08070 Alpha virt. eigenvalues -- 7.08225 7.10068 7.13378 7.15887 7.19609 Alpha virt. eigenvalues -- 7.23460 7.30761 7.33452 7.40351 7.45450 Alpha virt. eigenvalues -- 7.47493 7.50859 7.58940 7.69584 7.80158 Alpha virt. eigenvalues -- 7.84861 7.91860 8.00727 8.10300 8.30904 Alpha virt. eigenvalues -- 8.41269 14.21527 14.62866 15.05805 15.50781 Alpha virt. eigenvalues -- 16.98183 17.53254 17.78536 18.33437 18.80428 Beta occ. eigenvalues -- -19.33084 -19.32543 -19.31512 -19.29816 -10.36291 Beta occ. eigenvalues -- -10.35100 -10.31689 -10.30036 -10.28534 -1.23254 Beta occ. eigenvalues -- -1.21538 -1.03426 -0.97761 -0.89353 -0.84478 Beta occ. eigenvalues -- -0.79220 -0.70371 -0.69420 -0.62776 -0.61395 Beta occ. eigenvalues -- -0.57604 -0.56480 -0.54913 -0.53739 -0.51941 Beta occ. eigenvalues -- -0.49799 -0.48914 -0.47782 -0.47362 -0.45819 Beta occ. eigenvalues -- -0.45229 -0.43390 -0.42389 -0.39444 -0.36136 Beta occ. eigenvalues -- -0.33411 Beta virt. eigenvalues -- -0.05023 0.02498 0.03564 0.03665 0.04313 Beta virt. eigenvalues -- 0.05257 0.05513 0.05934 0.06276 0.06826 Beta virt. eigenvalues -- 0.07664 0.08035 0.08090 0.10263 0.10568 Beta virt. eigenvalues -- 0.11027 0.11470 0.11694 0.12435 0.12867 Beta virt. eigenvalues -- 0.13380 0.13520 0.14023 0.14233 0.14703 Beta virt. eigenvalues -- 0.15103 0.15426 0.16167 0.16339 0.16516 Beta virt. eigenvalues -- 0.17397 0.17770 0.19241 0.19576 0.20513 Beta virt. eigenvalues -- 0.20925 0.21211 0.21455 0.22453 0.22979 Beta virt. eigenvalues -- 0.23453 0.23648 0.24020 0.24786 0.25082 Beta virt. eigenvalues -- 0.25405 0.26201 0.26425 0.26999 0.27470 Beta virt. eigenvalues -- 0.28244 0.28508 0.28951 0.29474 0.30131 Beta virt. eigenvalues -- 0.30446 0.31301 0.32297 0.32561 0.32806 Beta virt. eigenvalues -- 0.33437 0.33654 0.34135 0.34597 0.34966 Beta virt. eigenvalues -- 0.36198 0.36703 0.36866 0.37158 0.37290 Beta virt. eigenvalues -- 0.37743 0.38101 0.38745 0.39395 0.39805 Beta virt. eigenvalues -- 0.40064 0.40724 0.40925 0.41363 0.41941 Beta virt. eigenvalues -- 0.42252 0.42393 0.43377 0.43538 0.44154 Beta virt. eigenvalues -- 0.44859 0.45349 0.45538 0.45828 0.46440 Beta virt. eigenvalues -- 0.47090 0.48005 0.48758 0.49345 0.50272 Beta virt. eigenvalues -- 0.50485 0.50919 0.51417 0.51619 0.52616 Beta virt. eigenvalues -- 0.53098 0.53296 0.53808 0.54721 0.55008 Beta virt. eigenvalues -- 0.55489 0.55644 0.56160 0.57165 0.57959 Beta virt. eigenvalues -- 0.58846 0.58930 0.59352 0.59631 0.60472 Beta virt. eigenvalues -- 0.61727 0.61874 0.62540 0.62893 0.63766 Beta virt. eigenvalues -- 0.65139 0.65674 0.66383 0.67141 0.68871 Beta virt. eigenvalues -- 0.69055 0.70790 0.70900 0.72148 0.72729 Beta virt. eigenvalues -- 0.73838 0.74275 0.74593 0.75405 0.76557 Beta virt. eigenvalues -- 0.76576 0.77605 0.78118 0.79301 0.79498 Beta virt. eigenvalues -- 0.79952 0.80527 0.81209 0.81894 0.82756 Beta virt. eigenvalues -- 0.83086 0.83505 0.84179 0.84815 0.85573 Beta virt. eigenvalues -- 0.86854 0.87279 0.87565 0.87792 0.88871 Beta virt. eigenvalues -- 0.89588 0.90041 0.90813 0.91125 0.91409 Beta virt. eigenvalues -- 0.92132 0.92554 0.93187 0.93664 0.94642 Beta virt. eigenvalues -- 0.95492 0.95589 0.95985 0.97059 0.97818 Beta virt. eigenvalues -- 0.98316 0.99225 0.99596 0.99714 1.00862 Beta virt. eigenvalues -- 1.01286 1.02066 1.02958 1.04050 1.04339 Beta virt. eigenvalues -- 1.04765 1.05598 1.06269 1.06542 1.07346 Beta virt. eigenvalues -- 1.08207 1.09210 1.09981 1.10609 1.11441 Beta virt. eigenvalues -- 1.11905 1.12559 1.12877 1.13198 1.14572 Beta virt. eigenvalues -- 1.15631 1.15756 1.16591 1.16893 1.17925 Beta virt. eigenvalues -- 1.18391 1.19251 1.20361 1.20849 1.21486 Beta virt. eigenvalues -- 1.22224 1.22784 1.23545 1.24832 1.25454 Beta virt. eigenvalues -- 1.26643 1.26939 1.27159 1.28195 1.28953 Beta virt. eigenvalues -- 1.29346 1.30679 1.31759 1.32550 1.33113 Beta virt. eigenvalues -- 1.33373 1.35008 1.35486 1.36225 1.37016 Beta virt. eigenvalues -- 1.37325 1.39377 1.39886 1.40688 1.41776 Beta virt. eigenvalues -- 1.42687 1.43976 1.45054 1.45798 1.46383 Beta virt. eigenvalues -- 1.47008 1.48373 1.48669 1.49492 1.50053 Beta virt. eigenvalues -- 1.50905 1.52152 1.52349 1.53567 1.53631 Beta virt. eigenvalues -- 1.54563 1.55036 1.56225 1.56657 1.57203 Beta virt. eigenvalues -- 1.57653 1.58185 1.58607 1.59435 1.60196 Beta virt. eigenvalues -- 1.61274 1.62308 1.62893 1.63490 1.64114 Beta virt. eigenvalues -- 1.64931 1.65986 1.66510 1.66792 1.67739 Beta virt. eigenvalues -- 1.68214 1.68752 1.70124 1.70273 1.71379 Beta virt. eigenvalues -- 1.72331 1.73235 1.73455 1.74235 1.74746 Beta virt. eigenvalues -- 1.75890 1.76432 1.77278 1.78175 1.78435 Beta virt. eigenvalues -- 1.79744 1.81194 1.81707 1.82633 1.83655 Beta virt. eigenvalues -- 1.84585 1.86956 1.87221 1.87978 1.88474 Beta virt. eigenvalues -- 1.88887 1.90191 1.90912 1.91796 1.92664 Beta virt. eigenvalues -- 1.93372 1.94665 1.95670 1.97938 1.98714 Beta virt. eigenvalues -- 2.00258 2.00926 2.02329 2.03408 2.04929 Beta virt. eigenvalues -- 2.05447 2.06706 2.08684 2.09017 2.10025 Beta virt. eigenvalues -- 2.10648 2.11266 2.12347 2.12708 2.13822 Beta virt. eigenvalues -- 2.14829 2.16220 2.17412 2.18916 2.19161 Beta virt. eigenvalues -- 2.20634 2.20854 2.21415 2.23256 2.25219 Beta virt. eigenvalues -- 2.25628 2.27818 2.29438 2.29923 2.31007 Beta virt. eigenvalues -- 2.31550 2.33326 2.34606 2.36267 2.37989 Beta virt. eigenvalues -- 2.39849 2.40781 2.41540 2.42173 2.43485 Beta virt. eigenvalues -- 2.45904 2.47054 2.49526 2.50505 2.51253 Beta virt. eigenvalues -- 2.51583 2.52439 2.54859 2.55565 2.57923 Beta virt. eigenvalues -- 2.61347 2.63883 2.65166 2.65869 2.66920 Beta virt. eigenvalues -- 2.68360 2.69520 2.71204 2.73252 2.75621 Beta virt. eigenvalues -- 2.77050 2.80830 2.81423 2.82602 2.83065 Beta virt. eigenvalues -- 2.85492 2.86479 2.88133 2.89509 2.93477 Beta virt. eigenvalues -- 2.94989 2.95681 2.96973 2.98917 3.00140 Beta virt. eigenvalues -- 3.01279 3.02846 3.03553 3.10605 3.11394 Beta virt. eigenvalues -- 3.12106 3.13322 3.14494 3.17038 3.18847 Beta virt. eigenvalues -- 3.20484 3.20706 3.24007 3.25228 3.25655 Beta virt. eigenvalues -- 3.27293 3.31063 3.31532 3.32270 3.32490 Beta virt. eigenvalues -- 3.35912 3.36476 3.38270 3.39454 3.42253 Beta virt. eigenvalues -- 3.42456 3.43393 3.44043 3.46017 3.48022 Beta virt. eigenvalues -- 3.48573 3.49341 3.49976 3.51000 3.52533 Beta virt. eigenvalues -- 3.54587 3.55461 3.55959 3.59576 3.60810 Beta virt. eigenvalues -- 3.61215 3.62603 3.63710 3.64481 3.65602 Beta virt. eigenvalues -- 3.66418 3.68132 3.70018 3.70824 3.72800 Beta virt. eigenvalues -- 3.74081 3.74530 3.75712 3.76863 3.77366 Beta virt. eigenvalues -- 3.79888 3.80062 3.82243 3.83902 3.86544 Beta virt. eigenvalues -- 3.87185 3.88012 3.89670 3.92381 3.93266 Beta virt. eigenvalues -- 3.95360 3.95971 3.96837 3.97993 3.98284 Beta virt. eigenvalues -- 4.00682 4.01305 4.02974 4.03723 4.04658 Beta virt. eigenvalues -- 4.05824 4.06194 4.07152 4.08350 4.10806 Beta virt. eigenvalues -- 4.11655 4.13697 4.14253 4.15541 4.18470 Beta virt. eigenvalues -- 4.19655 4.20817 4.21923 4.23870 4.24658 Beta virt. eigenvalues -- 4.26076 4.27766 4.29939 4.30529 4.31263 Beta virt. eigenvalues -- 4.32601 4.33901 4.35709 4.36985 4.37442 Beta virt. eigenvalues -- 4.38987 4.40882 4.42761 4.45178 4.46605 Beta virt. eigenvalues -- 4.48465 4.48868 4.48994 4.52675 4.52988 Beta virt. eigenvalues -- 4.55310 4.56588 4.57951 4.58759 4.59217 Beta virt. eigenvalues -- 4.60976 4.62889 4.63851 4.66322 4.66580 Beta virt. eigenvalues -- 4.67795 4.69407 4.72804 4.74724 4.75899 Beta virt. eigenvalues -- 4.76254 4.79844 4.82058 4.83444 4.85059 Beta virt. eigenvalues -- 4.85626 4.90317 4.91994 4.92835 4.95067 Beta virt. eigenvalues -- 4.95747 4.98094 5.00187 5.01022 5.02609 Beta virt. eigenvalues -- 5.02834 5.03638 5.04875 5.05285 5.06893 Beta virt. eigenvalues -- 5.08491 5.09370 5.10506 5.13561 5.14320 Beta virt. eigenvalues -- 5.14993 5.19603 5.21245 5.21717 5.23373 Beta virt. eigenvalues -- 5.25758 5.26938 5.28953 5.29171 5.30010 Beta virt. eigenvalues -- 5.32553 5.34669 5.39129 5.40861 5.41629 Beta virt. eigenvalues -- 5.44212 5.45709 5.47835 5.53174 5.54833 Beta virt. eigenvalues -- 5.56162 5.60003 5.61069 5.62579 5.66678 Beta virt. eigenvalues -- 5.70523 5.70852 5.73313 5.79806 5.80822 Beta virt. eigenvalues -- 5.82631 5.87010 5.90169 5.92083 5.92564 Beta virt. eigenvalues -- 5.95497 5.99417 6.02542 6.04367 6.09973 Beta virt. eigenvalues -- 6.17632 6.23237 6.24229 6.30491 6.32901 Beta virt. eigenvalues -- 6.35068 6.36339 6.40749 6.42993 6.46337 Beta virt. eigenvalues -- 6.49647 6.52057 6.54101 6.54933 6.56531 Beta virt. eigenvalues -- 6.59094 6.63783 6.64832 6.66323 6.68964 Beta virt. eigenvalues -- 6.72559 6.73137 6.74145 6.79169 6.80704 Beta virt. eigenvalues -- 6.81259 6.88982 6.91582 6.92570 6.93501 Beta virt. eigenvalues -- 6.96264 6.97751 6.98718 7.04136 7.04413 Beta virt. eigenvalues -- 7.08497 7.09223 7.10722 7.14250 7.16094 Beta virt. eigenvalues -- 7.20305 7.25351 7.31299 7.34319 7.41328 Beta virt. eigenvalues -- 7.45887 7.48039 7.51810 7.60183 7.70098 Beta virt. eigenvalues -- 7.81243 7.85422 7.93757 8.02113 8.10391 Beta virt. eigenvalues -- 8.30989 8.41754 14.22799 14.62996 15.05898 Beta virt. eigenvalues -- 15.50887 16.98713 17.53334 17.78592 18.33884 Beta virt. eigenvalues -- 18.80651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.285265 0.362135 0.431573 0.442083 -0.269785 -0.126619 2 H 0.362135 0.345910 -0.007053 -0.004787 0.006846 0.004612 3 H 0.431573 -0.007053 0.372822 -0.001998 -0.045516 -0.012650 4 H 0.442083 -0.004787 -0.001998 0.418531 -0.031745 -0.014167 5 C -0.269785 0.006846 -0.045516 -0.031745 5.904417 0.403896 6 H -0.126619 0.004612 -0.012650 -0.014167 0.403896 0.535411 7 C 0.002474 -0.010682 -0.005192 -0.041658 -0.356222 -0.050285 8 H -0.062435 -0.010820 0.003198 -0.034100 -0.163479 0.004447 9 C -0.004681 0.000535 -0.002377 0.011552 0.169020 0.006247 10 H 0.002280 -0.001387 -0.000118 0.001275 -0.028597 -0.010746 11 H 0.007852 0.001008 0.000356 0.000363 -0.037097 0.012890 12 C -0.008106 -0.001316 -0.000816 0.000449 0.021657 0.001142 13 H 0.000372 -0.000236 0.000071 0.000383 0.016842 0.001146 14 H -0.000004 -0.000036 -0.000045 -0.000162 -0.006509 -0.001258 15 H 0.000041 -0.000096 0.000020 0.000186 0.006399 0.000313 16 O 0.078476 -0.003094 0.014060 0.011755 -0.201776 -0.102404 17 O -0.020591 0.002191 -0.002641 -0.003745 -0.064279 0.029086 18 H -0.003140 -0.000537 -0.000300 -0.000005 0.013956 0.003669 19 O -0.000590 0.017641 0.001465 -0.002215 0.091025 -0.003184 20 O 0.015841 0.007767 0.001494 0.001338 -0.014077 -0.014006 7 8 9 10 11 12 1 C 0.002474 -0.062435 -0.004681 0.002280 0.007852 -0.008106 2 H -0.010682 -0.010820 0.000535 -0.001387 0.001008 -0.001316 3 H -0.005192 0.003198 -0.002377 -0.000118 0.000356 -0.000816 4 H -0.041658 -0.034100 0.011552 0.001275 0.000363 0.000449 5 C -0.356222 -0.163479 0.169020 -0.028597 -0.037097 0.021657 6 H -0.050285 0.004447 0.006247 -0.010746 0.012890 0.001142 7 C 6.577860 0.213616 -0.292392 -0.179064 0.069002 -0.059956 8 H 0.213616 0.782328 -0.172333 0.020531 0.001287 0.000732 9 C -0.292392 -0.172333 6.403092 0.382028 0.092988 -0.033206 10 H -0.179064 0.020531 0.382028 0.587495 -0.033750 -0.048703 11 H 0.069002 0.001287 0.092988 -0.033750 0.385964 -0.022024 12 C -0.059956 0.000732 -0.033206 -0.048703 -0.022024 5.896864 13 H -0.016593 -0.011665 0.010265 -0.015489 -0.001712 0.373590 14 H 0.005523 0.003248 -0.019544 -0.000206 -0.005567 0.422747 15 H -0.022803 -0.010283 -0.005363 -0.002387 -0.002217 0.395165 16 O 0.065753 0.043888 0.021990 0.009861 0.016714 -0.002540 17 O 0.098936 -0.008838 -0.221211 -0.020393 0.068316 -0.005713 18 H -0.019173 -0.001126 0.014629 0.007784 -0.000352 0.000179 19 O -0.438063 0.049836 0.077543 0.018809 -0.010566 0.004417 20 O -0.138203 -0.008667 -0.017540 0.031532 -0.003806 0.007386 13 14 15 16 17 18 1 C 0.000372 -0.000004 0.000041 0.078476 -0.020591 -0.003140 2 H -0.000236 -0.000036 -0.000096 -0.003094 0.002191 -0.000537 3 H 0.000071 -0.000045 0.000020 0.014060 -0.002641 -0.000300 4 H 0.000383 -0.000162 0.000186 0.011755 -0.003745 -0.000005 5 C 0.016842 -0.006509 0.006399 -0.201776 -0.064279 0.013956 6 H 0.001146 -0.001258 0.000313 -0.102404 0.029086 0.003669 7 C -0.016593 0.005523 -0.022803 0.065753 0.098936 -0.019173 8 H -0.011665 0.003248 -0.010283 0.043888 -0.008838 -0.001126 9 C 0.010265 -0.019544 -0.005363 0.021990 -0.221211 0.014629 10 H -0.015489 -0.000206 -0.002387 0.009861 -0.020393 0.007784 11 H -0.001712 -0.005567 -0.002217 0.016714 0.068316 -0.000352 12 C 0.373590 0.422747 0.395165 -0.002540 -0.005713 0.000179 13 H 0.361524 -0.004260 0.005072 -0.001638 -0.001192 0.000399 14 H -0.004260 0.374277 -0.001421 0.003006 -0.001728 -0.000410 15 H 0.005072 -0.001421 0.347656 -0.001159 0.000407 -0.000169 16 O -0.001638 0.003006 -0.001159 8.725373 -0.201748 -0.001387 17 O -0.001192 -0.001728 0.000407 -0.201748 8.888744 -0.000091 18 H 0.000399 -0.000410 -0.000169 -0.001387 -0.000091 0.671175 19 O -0.004234 0.001443 0.006135 0.003231 0.001508 0.020247 20 O 0.000193 0.000056 0.000041 0.006788 -0.005075 0.141910 19 20 1 C -0.000590 0.015841 2 H 0.017641 0.007767 3 H 0.001465 0.001494 4 H -0.002215 0.001338 5 C 0.091025 -0.014077 6 H -0.003184 -0.014006 7 C -0.438063 -0.138203 8 H 0.049836 -0.008667 9 C 0.077543 -0.017540 10 H 0.018809 0.031532 11 H -0.010566 -0.003806 12 C 0.004417 0.007386 13 H -0.004234 0.000193 14 H 0.001443 0.000056 15 H 0.006135 0.000041 16 O 0.003231 0.006788 17 O 0.001508 -0.005075 18 H 0.020247 0.141910 19 O 8.857795 -0.125802 20 O -0.125802 8.395426 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.021113 -0.003743 0.006891 -0.000074 -0.048400 0.000527 2 H -0.003743 0.000433 -0.001140 0.000375 0.007695 -0.000177 3 H 0.006891 -0.001140 0.002808 0.000057 -0.014720 0.000275 4 H -0.000074 0.000375 0.000057 -0.000358 -0.003851 0.000338 5 C -0.048400 0.007695 -0.014720 -0.003851 0.144715 -0.008898 6 H 0.000527 -0.000177 0.000275 0.000338 -0.008898 0.001012 7 C 0.032101 -0.003408 0.004882 0.004013 -0.076396 0.015431 8 H -0.001113 -0.000005 -0.000038 0.000033 0.000150 -0.000271 9 C -0.017876 0.000499 -0.001339 -0.001947 0.067385 -0.007223 10 H -0.001983 0.000053 -0.000119 -0.000142 0.006241 -0.001154 11 H 0.001996 -0.000127 0.000216 0.000035 -0.013616 0.000136 12 C -0.000861 -0.000049 0.000020 0.000027 0.002625 -0.000206 13 H -0.000221 0.000023 -0.000030 -0.000045 -0.000039 -0.000139 14 H 0.000077 0.000004 0.000006 0.000011 0.000485 0.000012 15 H -0.000146 -0.000009 -0.000007 -0.000009 -0.000171 0.000023 16 O 0.004743 -0.000688 0.002971 0.000083 -0.012582 -0.002153 17 O 0.009214 -0.000052 0.000337 0.000900 -0.022168 0.005923 18 H 0.000109 0.000004 0.000010 0.000004 -0.000216 0.000049 19 O -0.001310 -0.000054 -0.000402 -0.000118 0.006394 -0.002514 20 O -0.000788 0.000084 0.000006 -0.000072 -0.000626 -0.000452 7 8 9 10 11 12 1 C 0.032101 -0.001113 -0.017876 -0.001983 0.001996 -0.000861 2 H -0.003408 -0.000005 0.000499 0.000053 -0.000127 -0.000049 3 H 0.004882 -0.000038 -0.001339 -0.000119 0.000216 0.000020 4 H 0.004013 0.000033 -0.001947 -0.000142 0.000035 0.000027 5 C -0.076396 0.000150 0.067385 0.006241 -0.013616 0.002625 6 H 0.015431 -0.000271 -0.007223 -0.001154 0.000136 -0.000206 7 C 0.082743 -0.002740 -0.103275 -0.019583 0.027392 -0.002489 8 H -0.002740 -0.000796 0.011818 -0.000381 0.000372 -0.001260 9 C -0.103275 0.011818 0.810808 0.040409 -0.040756 0.000167 10 H -0.019583 -0.000381 0.040409 -0.024138 -0.006572 0.010397 11 H 0.027392 0.000372 -0.040756 -0.006572 -0.089705 -0.000843 12 C -0.002489 -0.001260 0.000167 0.010397 -0.000843 -0.008856 13 H 0.001852 -0.000272 0.000796 -0.000118 0.000534 -0.000012 14 H -0.000054 -0.000128 0.000065 -0.001549 0.002531 -0.000547 15 H 0.000523 0.000406 -0.009065 0.001516 -0.000887 0.016302 16 O -0.012553 0.001372 0.033397 0.002014 -0.005432 -0.000385 17 O 0.045498 -0.000821 -0.146872 -0.009266 -0.004065 -0.003666 18 H 0.000350 0.000019 -0.000229 -0.000230 0.000085 -0.000183 19 O -0.025461 0.001507 -0.001387 0.003747 -0.003922 0.001654 20 O 0.003356 0.000355 0.000032 0.000396 0.000068 -0.000438 13 14 15 16 17 18 1 C -0.000221 0.000077 -0.000146 0.004743 0.009214 0.000109 2 H 0.000023 0.000004 -0.000009 -0.000688 -0.000052 0.000004 3 H -0.000030 0.000006 -0.000007 0.002971 0.000337 0.000010 4 H -0.000045 0.000011 -0.000009 0.000083 0.000900 0.000004 5 C -0.000039 0.000485 -0.000171 -0.012582 -0.022168 -0.000216 6 H -0.000139 0.000012 0.000023 -0.002153 0.005923 0.000049 7 C 0.001852 -0.000054 0.000523 -0.012553 0.045498 0.000350 8 H -0.000272 -0.000128 0.000406 0.001372 -0.000821 0.000019 9 C 0.000796 0.000065 -0.009065 0.033397 -0.146872 -0.000229 10 H -0.000118 -0.001549 0.001516 0.002014 -0.009266 -0.000230 11 H 0.000534 0.002531 -0.000887 -0.005432 -0.004065 0.000085 12 C -0.000012 -0.000547 0.016302 -0.000385 -0.003666 -0.000183 13 H 0.004540 0.001182 -0.000110 -0.000241 -0.000064 -0.000012 14 H 0.001182 0.002824 -0.000870 -0.000196 0.000194 -0.000001 15 H -0.000110 -0.000870 0.018429 -0.000108 0.000639 0.000008 16 O -0.000241 -0.000196 -0.000108 0.052304 -0.027950 -0.000005 17 O -0.000064 0.000194 0.000639 -0.027950 0.518845 0.000082 18 H -0.000012 -0.000001 0.000008 -0.000005 0.000082 -0.000662 19 O 0.000019 -0.000024 -0.000020 0.001754 -0.003721 0.000095 20 O -0.000031 0.000039 -0.000056 -0.000133 0.000498 0.000474 19 20 1 C -0.001310 -0.000788 2 H -0.000054 0.000084 3 H -0.000402 0.000006 4 H -0.000118 -0.000072 5 C 0.006394 -0.000626 6 H -0.002514 -0.000452 7 C -0.025461 0.003356 8 H 0.001507 0.000355 9 C -0.001387 0.000032 10 H 0.003747 0.000396 11 H -0.003922 0.000068 12 C 0.001654 -0.000438 13 H 0.000019 -0.000031 14 H -0.000024 0.000039 15 H -0.000020 -0.000056 16 O 0.001754 -0.000133 17 O -0.003721 0.000498 18 H 0.000095 0.000474 19 O 0.057722 0.000941 20 O 0.000941 -0.004700 Mulliken charges and spin densities: 1 2 1 C -1.132441 0.000258 2 H 0.291398 -0.000282 3 H 0.253646 0.000684 4 H 0.246667 -0.000739 5 C 0.585025 0.034007 6 H 0.332460 0.000542 7 C 0.597121 -0.027818 8 H 0.360637 0.008208 9 C -0.421243 0.635408 10 H 0.279245 -0.000463 11 H 0.460350 -0.132560 12 C -0.941949 0.011396 13 H 0.287160 0.007611 14 H 0.230849 0.004060 15 H 0.284464 0.026386 16 O -0.485150 0.036212 17 O -0.531943 0.363486 18 H 0.152743 -0.000249 19 O -0.566442 0.034899 20 O -0.282595 -0.001047 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.340731 -0.000079 5 C 0.917485 0.034549 7 C 0.957758 -0.019611 9 C -0.141997 0.634945 12 C -0.139476 0.049454 16 O -0.485150 0.036212 17 O -0.071594 0.230927 19 O -0.566442 0.034899 20 O -0.129853 -0.001296 APT charges: 1 1 C -2.381051 2 H 0.529390 3 H 0.812210 4 H 0.569501 5 C 0.384741 6 H 0.633379 7 C -0.094931 8 H 0.485686 9 C -0.336265 10 H 0.535270 11 H 0.500783 12 C -2.262798 13 H 0.527578 14 H 0.842986 15 H 0.646843 16 O -0.356313 17 O -0.552550 18 H 0.730784 19 O -0.419244 20 O -0.795999 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.469950 5 C 1.018121 7 C 0.390755 9 C 0.199005 12 C -0.245391 16 O -0.356313 17 O -0.051766 19 O -0.419244 20 O -0.065215 Electronic spatial extent (au): = 1315.9474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1328 Y= 2.5829 Z= -0.7111 Tot= 3.4243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7610 YY= -60.4266 ZZ= -54.4007 XY= -0.8665 XZ= -1.5908 YZ= 4.2509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7684 YY= -5.8972 ZZ= 0.1287 XY= -0.8665 XZ= -1.5908 YZ= 4.2509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2869 YYY= 35.1016 ZZZ= 2.5354 XYY= -14.7828 XXY= 2.5024 XXZ= 3.5453 XZZ= -1.6022 YZZ= 4.4922 YYZ= 6.8099 XYZ= -4.3588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.3222 YYYY= -603.3431 ZZZZ= -220.3773 XXXY= -5.5666 XXXZ= -1.3123 YYYX= -34.6499 YYYZ= 41.3857 ZZZX= -3.4175 ZZZY= 9.5678 XXYY= -229.7982 XXZZ= -166.6544 YYZZ= -140.2960 XXYZ= 0.2888 YYXZ= -13.6221 ZZXY= -7.1820 N-N= 5.076199394847D+02 E-N=-2.182155346111D+03 KE= 4.946327129345D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.380 -5.536 96.465 -0.539 -1.779 93.015 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00056 -0.63289 -0.22583 -0.21111 2 H(1) -0.00011 -0.47233 -0.16854 -0.15755 3 H(1) 0.00030 1.35233 0.48255 0.45109 4 H(1) -0.00002 -0.08611 -0.03072 -0.02872 5 C(13) -0.00130 -1.46296 -0.52202 -0.48799 6 H(1) 0.00077 3.46255 1.23552 1.15498 7 C(13) 0.01057 11.87794 4.23834 3.96205 8 H(1) 0.00070 3.12206 1.11403 1.04141 9 C(13) 0.08013 90.08597 32.14491 30.04944 10 H(1) -0.00636 -28.40651 -10.13615 -9.47539 11 H(1) -0.02579 -115.29507 -41.14015 -38.45830 12 C(13) -0.00715 -8.04112 -2.86927 -2.68223 13 H(1) 0.00452 20.19601 7.20644 6.73666 14 H(1) 0.00199 8.91011 3.17935 2.97209 15 H(1) 0.02039 91.16038 32.52829 30.40783 16 O(17) 0.02024 -12.26727 -4.37727 -4.09192 17 O(17) 0.02734 -16.57145 -5.91311 -5.52764 18 H(1) 0.00002 0.10543 0.03762 0.03517 19 O(17) 0.00822 -4.98361 -1.77828 -1.66235 20 O(17) 0.00170 -1.02788 -0.36677 -0.34286 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002755 -0.001341 -0.001414 2 Atom 0.001859 -0.000261 -0.001597 3 Atom 0.002941 -0.001233 -0.001708 4 Atom 0.001389 -0.001544 0.000156 5 Atom 0.015411 0.004610 -0.020021 6 Atom 0.003456 0.000570 -0.004027 7 Atom 0.002409 -0.011702 0.009294 8 Atom -0.002001 -0.002909 0.004911 9 Atom -0.251486 0.516125 -0.264640 10 Atom -0.036865 0.003551 0.033313 11 Atom 0.015562 0.066262 -0.081824 12 Atom 0.010389 -0.007818 -0.002571 13 Atom -0.004250 -0.003956 0.008206 14 Atom 0.012000 -0.004643 -0.007356 15 Atom 0.001276 0.000096 -0.001372 16 Atom 0.176058 -0.079549 -0.096508 17 Atom 0.416162 0.062367 -0.478529 18 Atom -0.002569 0.004151 -0.001582 19 Atom -0.060676 0.136303 -0.075627 20 Atom 0.001201 0.011255 -0.012456 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000835 -0.002790 -0.000737 2 Atom 0.001960 -0.001296 -0.001111 3 Atom 0.001306 -0.001176 -0.000457 4 Atom 0.000678 -0.002796 -0.001059 5 Atom -0.019590 0.007740 -0.013588 6 Atom 0.004721 0.003600 0.002307 7 Atom 0.003375 0.000524 -0.008579 8 Atom 0.001555 -0.007466 -0.005371 9 Atom -0.335472 0.114851 -0.312900 10 Atom -0.021709 -0.014722 0.020609 11 Atom -0.144902 0.058323 -0.078303 12 Atom -0.013128 0.023033 -0.008917 13 Atom 0.002546 0.007476 0.006396 14 Atom 0.004961 0.002998 0.000333 15 Atom -0.002923 0.007718 -0.003852 16 Atom -0.099251 0.179166 -0.032936 17 Atom -1.071684 0.649137 -0.566138 18 Atom 0.001262 -0.000192 0.002743 19 Atom 0.096773 -0.022558 -0.057250 20 Atom 0.002098 0.001925 -0.001079 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.385 -0.137 -0.129 0.4104 0.2041 0.8888 1 C(13) Bbb -0.0015 -0.199 -0.071 -0.066 -0.2564 0.9611 -0.1023 Bcc 0.0044 0.585 0.209 0.195 0.8751 0.1859 -0.4468 Baa -0.0022 -1.195 -0.426 -0.398 0.0814 0.4255 0.9013 2 H(1) Bbb -0.0013 -0.713 -0.255 -0.238 -0.5845 0.7528 -0.3026 Bcc 0.0036 1.908 0.681 0.636 0.8073 0.5022 -0.3100 Baa -0.0020 -1.085 -0.387 -0.362 0.1427 0.3045 0.9418 3 H(1) Bbb -0.0016 -0.842 -0.301 -0.281 -0.3276 0.9124 -0.2453 Bcc 0.0036 1.928 0.688 0.643 0.9340 0.2735 -0.2300 Baa -0.0024 -1.262 -0.450 -0.421 0.4262 0.5622 0.7087 4 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 -0.5025 0.7986 -0.3312 Bcc 0.0039 2.080 0.742 0.694 0.7522 0.2150 -0.6229 Baa -0.0261 -3.498 -1.248 -1.167 0.0293 0.4204 0.9069 5 C(13) Bbb -0.0081 -1.092 -0.390 -0.364 0.6653 0.6689 -0.3315 Bcc 0.0342 4.591 1.638 1.531 0.7460 -0.6131 0.2601 Baa -0.0055 -2.944 -1.051 -0.982 -0.3207 -0.1078 0.9410 6 H(1) Bbb -0.0029 -1.545 -0.551 -0.515 -0.5582 0.8241 -0.0958 Bcc 0.0084 4.489 1.602 1.497 0.7652 0.5560 0.3245 Baa -0.0154 -2.066 -0.737 -0.689 -0.1853 0.9270 0.3260 7 C(13) Bbb 0.0030 0.402 0.144 0.134 0.9804 0.1519 0.1254 Bcc 0.0124 1.663 0.594 0.555 -0.0667 -0.3429 0.9370 Baa -0.0076 -4.055 -1.447 -1.353 0.6625 0.4586 0.5923 8 H(1) Bbb -0.0041 -2.173 -0.775 -0.725 -0.5755 0.8177 0.0106 Bcc 0.0117 6.228 2.222 2.077 -0.4795 -0.3479 0.8057 Baa -0.3786 -50.806 -18.129 -16.947 0.7871 0.4446 0.4275 9 C(13) Bbb -0.3728 -50.026 -17.851 -16.687 -0.5190 0.1028 0.8486 Bcc 0.7514 100.832 35.979 33.634 -0.3333 0.8898 -0.3117 Baa -0.0467 -24.924 -8.894 -8.314 0.9263 0.3692 0.0753 10 H(1) Bbb -0.0034 -1.823 -0.650 -0.608 -0.2698 0.7896 -0.5512 Bcc 0.0501 26.747 9.544 8.922 -0.2630 0.4902 0.8310 Baa -0.1163 -62.044 -22.139 -20.696 0.1909 0.5110 0.8381 11 H(1) Bbb -0.1033 -55.096 -19.660 -18.378 0.7707 0.4507 -0.4504 Bcc 0.2195 117.140 41.799 39.074 -0.6079 0.7319 -0.3078 Baa -0.0201 -2.699 -0.963 -0.900 -0.6297 -0.1152 0.7683 12 C(13) Bbb -0.0138 -1.845 -0.658 -0.616 0.2086 0.9276 0.3101 Bcc 0.0339 4.544 1.621 1.516 0.7483 -0.3555 0.5601 Baa -0.0079 -4.195 -1.497 -1.399 0.8309 0.2621 -0.4909 13 H(1) Bbb -0.0064 -3.433 -1.225 -1.145 -0.3959 0.8984 -0.1903 Bcc 0.0143 7.628 2.722 2.544 0.3911 0.3525 0.8502 Baa -0.0079 -4.212 -1.503 -1.405 -0.1942 0.1980 0.9608 14 H(1) Bbb -0.0059 -3.144 -1.122 -1.049 -0.2219 0.9452 -0.2396 Bcc 0.0138 7.356 2.625 2.454 0.9555 0.2597 0.1396 Baa -0.0080 -4.293 -1.532 -1.432 -0.6006 0.1554 0.7843 15 H(1) Bbb -0.0020 -1.062 -0.379 -0.354 0.4313 0.8889 0.1542 Bcc 0.0100 5.355 1.911 1.786 0.6732 -0.4309 0.6009 Baa -0.1878 13.592 4.850 4.534 -0.4722 -0.1697 0.8650 16 O(17) Bbb -0.1058 7.656 2.732 2.554 0.1602 0.9485 0.2734 Bcc 0.2936 -21.248 -7.582 -7.088 0.8668 -0.2677 0.4207 Baa -0.8512 61.594 21.978 20.546 0.4987 0.7967 0.3415 17 O(17) Bbb -0.8194 59.290 21.156 19.777 -0.5019 -0.0558 0.8631 Bcc 1.6706 -120.883 -43.134 -40.322 0.7067 -0.6019 0.3720 Baa -0.0033 -1.785 -0.637 -0.595 0.7113 -0.3441 0.6130 18 H(1) Bbb -0.0021 -1.099 -0.392 -0.367 -0.6893 -0.1708 0.7040 Bcc 0.0054 2.883 1.029 0.962 0.1375 0.9233 0.3586 Baa -0.1003 7.259 2.590 2.421 0.9169 -0.3925 -0.0724 19 O(17) Bbb -0.0898 6.499 2.319 2.168 0.1538 0.1801 0.9715 Bcc 0.1901 -13.758 -4.909 -4.589 0.3683 0.9019 -0.2256 Baa -0.0128 0.926 0.330 0.309 -0.1443 0.0569 0.9879 20 O(17) Bbb 0.0011 -0.080 -0.029 -0.027 0.9709 -0.1844 0.1525 Bcc 0.0117 -0.846 -0.302 -0.282 0.1909 0.9812 -0.0286 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001119528 0.000193500 0.000615807 2 1 -0.000774610 -0.003713738 0.000265104 3 1 -0.003662851 0.001512081 -0.001259782 4 1 -0.000352604 0.001115559 0.003688280 5 6 -0.002548244 -0.007233952 -0.001333348 6 1 -0.000572350 -0.000225933 -0.002958251 7 6 0.002232297 0.005804212 0.000431013 8 1 -0.000003457 -0.000355699 0.003304700 9 6 -0.000557610 0.003918551 -0.002310126 10 1 0.001206158 -0.001833942 -0.003105688 11 1 0.009781498 -0.007179751 0.003306915 12 6 0.000145897 -0.000135844 0.000027678 13 1 -0.000350603 0.002472002 0.003273677 14 1 0.003408435 0.001869783 -0.001755424 15 1 0.002467191 -0.003205547 0.002298850 16 8 -0.009066094 0.005233983 0.009916798 17 8 0.000753691 0.012286481 -0.013720966 18 1 0.008324547 -0.008372797 -0.000906424 19 8 0.000589746 -0.004631141 0.015523187 20 8 -0.009901509 0.002482193 -0.015302001 ------------------------------------------------------------------- Cartesian Forces: Max 0.015523187 RMS 0.005334722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017269876 RMS 0.004038898 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.22975 0.00117 0.00208 0.00250 0.00341 Eigenvalues --- 0.00991 0.01233 0.02309 0.03068 0.03634 Eigenvalues --- 0.04122 0.04364 0.04479 0.05544 0.05604 Eigenvalues --- 0.05656 0.06026 0.06817 0.07061 0.09707 Eigenvalues --- 0.11001 0.11836 0.12311 0.13165 0.14117 Eigenvalues --- 0.14495 0.14676 0.16365 0.16996 0.17638 Eigenvalues --- 0.18590 0.20921 0.22722 0.24699 0.25453 Eigenvalues --- 0.26447 0.28580 0.29532 0.29841 0.31042 Eigenvalues --- 0.31684 0.32708 0.32933 0.33051 0.33445 Eigenvalues --- 0.33509 0.33589 0.33894 0.33961 0.39922 Eigenvalues --- 0.46598 0.48947 0.62650 1.23652 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92868 0.16636 0.11359 0.10671 0.09429 D21 A18 A8 D25 D26 1 -0.09199 -0.07878 -0.06546 0.05975 -0.05730 RFO step: Lambda0=3.439339751D-04 Lambda=-4.45140563D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03871378 RMS(Int)= 0.00214176 Iteration 2 RMS(Cart)= 0.00209256 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00002843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06780 -0.00378 0.00000 -0.01119 -0.01119 2.05661 R2 2.06799 -0.00413 0.00000 -0.01176 -0.01176 2.05623 R3 2.07153 -0.00380 0.00000 -0.01082 -0.01082 2.06071 R4 2.87296 -0.00676 0.00000 -0.01966 -0.01966 2.85331 R5 2.07009 -0.00297 0.00000 -0.00729 -0.00729 2.06280 R6 2.94332 -0.00771 0.00000 -0.01856 -0.01856 2.92476 R7 2.71064 -0.01039 0.00000 -0.03118 -0.03118 2.67945 R8 2.07514 -0.00322 0.00000 -0.00949 -0.00949 2.06565 R9 2.86113 -0.00704 0.00000 -0.01569 -0.01569 2.84543 R10 2.72904 -0.01057 0.00000 -0.03179 -0.03179 2.69725 R11 2.06466 -0.00378 0.00000 -0.00976 -0.00976 2.05490 R12 2.85136 -0.00688 0.00000 -0.01524 -0.01524 2.83612 R13 2.20386 -0.01257 0.00000 0.01978 0.01978 2.22364 R14 2.07248 -0.00403 0.00000 -0.01158 -0.01158 2.06090 R15 2.06943 -0.00424 0.00000 -0.01242 -0.01242 2.05701 R16 2.08388 -0.00455 0.00000 -0.01414 -0.01414 2.06974 R17 2.68831 -0.01565 0.00000 -0.06779 -0.06779 2.62052 R18 1.84023 -0.01182 0.00000 -0.02398 -0.02398 1.81625 R19 2.76582 -0.01727 0.00000 -0.07175 -0.07175 2.69408 A1 1.89912 0.00046 0.00000 0.00152 0.00152 1.90064 A2 1.89539 0.00052 0.00000 0.00067 0.00066 1.89604 A3 1.91240 -0.00036 0.00000 -0.00150 -0.00150 1.91090 A4 1.89423 0.00069 0.00000 0.00323 0.00323 1.89746 A5 1.92603 -0.00042 0.00000 0.00177 0.00177 1.92780 A6 1.93599 -0.00085 0.00000 -0.00553 -0.00554 1.93045 A7 1.94507 0.00032 0.00000 0.00021 0.00014 1.94521 A8 1.97518 -0.00123 0.00000 -0.00806 -0.00807 1.96711 A9 1.86774 0.00058 0.00000 0.00954 0.00953 1.87727 A10 1.90958 0.00031 0.00000 -0.00430 -0.00432 1.90526 A11 1.89567 0.00014 0.00000 0.00531 0.00529 1.90096 A12 1.86699 -0.00008 0.00000 -0.00189 -0.00186 1.86513 A13 1.87969 0.00001 0.00000 -0.00496 -0.00507 1.87461 A14 1.97740 -0.00146 0.00000 -0.01386 -0.01391 1.96349 A15 1.93599 0.00144 0.00000 0.00617 0.00619 1.94219 A16 1.92030 0.00061 0.00000 -0.00302 -0.00315 1.91714 A17 1.75747 0.00033 0.00000 0.01391 0.01392 1.77139 A18 1.97798 -0.00067 0.00000 0.00431 0.00433 1.98231 A19 1.97202 0.00019 0.00000 -0.00293 -0.00301 1.96901 A20 2.06617 -0.00094 0.00000 -0.00969 -0.00976 2.05641 A21 2.02033 0.00077 0.00000 -0.00068 -0.00077 2.01957 A22 1.94801 -0.00089 0.00000 -0.00817 -0.00818 1.93983 A23 1.94844 -0.00023 0.00000 0.00073 0.00073 1.94916 A24 1.92725 -0.00114 0.00000 -0.00345 -0.00346 1.92379 A25 1.88999 0.00068 0.00000 0.00223 0.00223 1.89222 A26 1.87186 0.00089 0.00000 0.00362 0.00359 1.87545 A27 1.87506 0.00082 0.00000 0.00575 0.00575 1.88082 A28 1.88365 -0.00243 0.00000 0.00441 0.00441 1.88806 A29 1.74971 -0.00031 0.00000 0.00910 0.00910 1.75881 A30 1.89004 -0.00327 0.00000 0.00800 0.00800 1.89804 A31 1.74004 -0.00067 0.00000 0.02228 0.02228 1.76233 D1 -1.14468 0.00026 0.00000 0.00516 0.00517 -1.13951 D2 1.01626 -0.00002 0.00000 -0.00649 -0.00648 1.00979 D3 3.06841 -0.00044 0.00000 -0.00726 -0.00727 3.06113 D4 0.94615 0.00034 0.00000 0.00719 0.00720 0.95335 D5 3.10710 0.00006 0.00000 -0.00446 -0.00445 3.10264 D6 -1.12394 -0.00036 0.00000 -0.00524 -0.00525 -1.12919 D7 3.04605 0.00038 0.00000 0.00879 0.00879 3.05484 D8 -1.07619 0.00010 0.00000 -0.00287 -0.00286 -1.07905 D9 0.97596 -0.00033 0.00000 -0.00364 -0.00366 0.97230 D10 0.80595 0.00056 0.00000 0.01647 0.01643 0.82238 D11 2.93388 0.00039 0.00000 0.00021 0.00023 2.93411 D12 -1.10176 -0.00051 0.00000 -0.00016 -0.00017 -1.10193 D13 2.98623 0.00031 0.00000 0.00758 0.00756 2.99378 D14 -1.16903 0.00015 0.00000 -0.00869 -0.00865 -1.17768 D15 1.07851 -0.00075 0.00000 -0.00905 -0.00904 1.06947 D16 -1.24663 0.00060 0.00000 0.01055 0.01052 -1.23611 D17 0.88130 0.00043 0.00000 -0.00571 -0.00569 0.87561 D18 3.12884 -0.00047 0.00000 -0.00608 -0.00608 3.12276 D19 2.94232 0.00062 0.00000 0.00026 0.00028 2.94260 D20 0.84041 -0.00016 0.00000 -0.00837 -0.00839 0.83202 D21 -1.21903 -0.00055 0.00000 -0.00506 -0.00506 -1.22409 D22 1.48142 0.00020 0.00000 0.02757 0.02753 1.50895 D23 -2.35877 0.00056 0.00000 0.00983 0.00982 -2.34894 D24 -2.69669 -0.00034 0.00000 0.00963 0.00964 -2.68705 D25 -0.25368 0.00002 0.00000 -0.00811 -0.00807 -0.26176 D26 -0.74439 0.00005 0.00000 0.02730 0.02728 -0.71711 D27 1.69861 0.00041 0.00000 0.00956 0.00957 1.70819 D28 -1.08535 0.00061 0.00000 -0.00171 -0.00168 -1.08703 D29 -3.07141 -0.00010 0.00000 -0.00537 -0.00537 -3.07679 D30 1.16189 -0.00071 0.00000 -0.01183 -0.01185 1.15004 D31 0.93793 -0.00016 0.00000 0.01325 0.01326 0.95119 D32 3.05590 -0.00006 0.00000 0.01087 0.01087 3.06678 D33 -1.14252 0.00006 0.00000 0.01629 0.01628 -1.12625 D34 -2.92099 -0.00003 0.00000 -0.00597 -0.00597 -2.92696 D35 -0.80302 0.00006 0.00000 -0.00835 -0.00835 -0.81137 D36 1.28174 0.00018 0.00000 -0.00294 -0.00295 1.27879 D37 0.94955 -0.00061 0.00000 -0.01037 -0.01037 0.93918 D38 -2.25473 0.00094 0.00000 0.15344 0.15344 -2.10128 Item Value Threshold Converged? Maximum Force 0.017270 0.000450 NO RMS Force 0.004039 0.000300 NO Maximum Displacement 0.231408 0.001800 NO RMS Displacement 0.038710 0.001200 NO Predicted change in Energy=-2.148234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338806 0.107427 -0.736546 2 1 0 2.451506 1.189582 -0.762325 3 1 0 3.236997 -0.330284 -0.305682 4 1 0 2.228237 -0.255849 -1.758777 5 6 0 1.127506 -0.253285 0.089558 6 1 0 1.260388 0.026544 1.136265 7 6 0 -0.174363 0.389279 -0.446794 8 1 0 -0.201627 0.220520 -1.526441 9 6 0 -1.408577 -0.189847 0.192409 10 1 0 -1.672319 0.304507 1.124348 11 1 0 -0.876255 -1.326231 0.676256 12 6 0 -2.558667 -0.548162 -0.702762 13 1 0 -2.241866 -1.221995 -1.499604 14 1 0 -3.365464 -1.025345 -0.149356 15 1 0 -2.964946 0.352168 -1.175980 16 8 0 0.956768 -1.658481 0.007511 17 8 0 0.019046 -2.036489 0.956605 18 1 0 -0.770727 2.747059 1.091654 19 8 0 -0.113289 1.813868 -0.383071 20 8 0 0.016218 2.206414 0.981332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088314 0.000000 3 H 1.088109 1.770738 0.000000 4 H 1.090482 1.769756 1.770487 0.000000 5 C 1.509904 2.135544 2.147579 2.151269 0.000000 6 H 2.162626 2.525088 2.472553 3.065574 1.091585 7 C 2.545470 2.763193 3.489277 2.812467 1.547716 8 H 2.662804 2.926102 3.690227 2.486996 2.145353 9 C 3.872236 4.208870 4.674309 4.127698 2.538960 10 H 4.426160 4.620479 5.152604 4.882698 3.036600 11 H 3.793152 4.412803 4.344531 4.088150 2.347442 12 C 4.941274 5.303314 5.813335 4.910709 3.781877 13 H 4.830340 5.327948 5.677899 4.580658 3.849222 14 H 5.845226 6.254501 6.640786 5.871273 4.565078 15 H 5.327550 5.496393 6.299782 5.261034 4.326237 16 O 2.362643 3.307318 2.657374 2.589166 1.417906 17 O 3.583912 4.390799 3.854829 3.927404 2.271623 18 H 4.469807 4.030603 5.242560 5.112357 3.689112 19 O 3.008265 2.666785 3.978416 3.414533 2.456841 20 O 3.570892 3.163055 4.297053 4.296971 2.842594 6 7 8 9 10 6 H 0.000000 7 C 2.167063 0.000000 8 H 3.043866 1.093096 0.000000 9 C 2.839201 1.505739 2.139993 0.000000 10 H 2.945874 2.172452 3.032601 1.087409 0.000000 11 H 2.570380 2.167226 2.774786 1.344933 1.869174 12 C 4.277557 2.574728 2.612462 1.500809 2.202496 13 H 4.557680 2.824745 2.498829 2.150025 3.088644 14 H 4.915059 3.503250 3.668570 2.155057 2.501514 15 H 4.827625 2.884518 2.788563 2.142091 2.639066 16 O 2.050751 2.383101 2.688035 2.790327 3.465940 17 O 2.414397 2.809143 3.362782 2.456051 2.892942 18 H 3.395383 2.877777 3.682620 3.137022 2.603842 19 O 2.718437 1.427321 1.963124 2.454347 2.642169 20 O 2.514716 2.319018 3.206268 2.897327 2.547324 11 12 13 14 15 11 H 0.000000 12 C 2.310323 0.000000 13 H 2.571017 1.090583 0.000000 14 H 2.639759 1.088523 1.767573 0.000000 15 H 3.257366 1.095259 1.762262 1.764062 0.000000 16 O 1.979288 3.754408 3.562749 4.371173 4.563245 17 O 1.176701 3.407817 3.436289 3.701414 4.376963 18 H 4.095776 4.156337 4.963090 4.743817 3.961346 19 O 3.400664 3.414860 3.872203 4.323471 3.301094 20 O 3.656386 4.129636 4.796663 4.812327 4.120626 16 17 18 19 20 16 O 0.000000 17 O 1.386720 0.000000 18 H 4.854728 4.850187 0.000000 19 O 3.654419 4.078908 1.864908 0.000000 20 O 4.095164 4.242976 0.961119 1.425643 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340603 0.105287 -0.723959 2 1 0 2.452821 1.187534 -0.747919 3 1 0 3.237422 -0.332508 -0.290331 4 1 0 2.234020 -0.256721 -1.747062 5 6 0 1.126438 -0.257135 0.097178 6 1 0 1.255288 0.021407 1.144732 7 6 0 -0.173774 0.385436 -0.443169 8 1 0 -0.196943 0.218063 -1.523127 9 6 0 -1.410042 -0.195169 0.190699 10 1 0 -1.677503 0.297837 1.122293 11 1 0 -0.878913 -1.331898 0.675047 12 6 0 -2.556612 -0.552931 -0.709196 13 1 0 -2.236499 -1.225563 -1.505729 14 1 0 -3.365202 -1.031257 -0.159406 15 1 0 -2.961613 0.347798 -1.182753 16 8 0 0.956755 -1.662313 0.012679 17 8 0 0.015719 -2.042046 0.957796 18 1 0 -0.777098 2.740905 1.096106 19 8 0 -0.113695 1.809974 -0.377376 20 8 0 0.010539 2.200819 0.988005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6252663 1.5542749 0.9857598 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4963064376 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4844686291 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000564 0.001519 0.000829 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817365045 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106148 0.000060219 -0.000016015 2 1 -0.000012481 0.000006300 -0.000013360 3 1 0.000027119 0.000005022 0.000008856 4 1 -0.000008690 0.000007482 -0.000009987 5 6 0.000269829 0.000281846 -0.000001712 6 1 -0.000038365 0.000032162 -0.000034593 7 6 -0.000374188 0.000004880 -0.000331700 8 1 -0.000059103 -0.000090634 0.000001803 9 6 -0.000079227 0.000087991 0.000007112 10 1 -0.000143693 0.000127830 -0.000068306 11 1 -0.000204229 -0.000116475 0.000055272 12 6 -0.000140645 0.000185358 -0.000089548 13 1 0.000015884 -0.000039863 0.000009567 14 1 -0.000012810 -0.000021109 0.000017937 15 1 -0.000025971 -0.000007051 -0.000060469 16 8 0.000571927 0.000013870 -0.000794027 17 8 -0.000243911 -0.000981634 0.001086403 18 1 -0.000533521 0.000074123 0.000328263 19 8 0.000381401 -0.000312844 -0.001428688 20 8 0.000504525 0.000682526 0.001333192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428688 RMS 0.000386417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072516 RMS 0.000474767 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.22816 -0.00009 0.00120 0.00209 0.00253 Eigenvalues --- 0.00981 0.01233 0.02285 0.03065 0.03631 Eigenvalues --- 0.04116 0.04363 0.04478 0.05540 0.05604 Eigenvalues --- 0.05655 0.06029 0.06816 0.07061 0.09707 Eigenvalues --- 0.11003 0.11835 0.12311 0.13164 0.14117 Eigenvalues --- 0.14495 0.14675 0.16382 0.17119 0.17640 Eigenvalues --- 0.18593 0.21024 0.22790 0.24711 0.25456 Eigenvalues --- 0.26806 0.28580 0.29530 0.29843 0.31078 Eigenvalues --- 0.31698 0.32706 0.32931 0.33048 0.33445 Eigenvalues --- 0.33524 0.33594 0.33913 0.33980 0.40259 Eigenvalues --- 0.46653 0.49010 0.62647 1.24292 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93027 0.16158 0.11303 0.10547 0.09357 D21 A18 A8 D25 D17 1 -0.09157 -0.07855 -0.06575 0.05937 0.05665 RFO step: Lambda0=4.455963893D-06 Lambda=-6.72943930D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05946010 RMS(Int)= 0.08719500 Iteration 2 RMS(Cart)= 0.03481102 RMS(Int)= 0.06608495 Iteration 3 RMS(Cart)= 0.03535684 RMS(Int)= 0.04483492 Iteration 4 RMS(Cart)= 0.03547780 RMS(Int)= 0.02366157 Iteration 5 RMS(Cart)= 0.03559892 RMS(Int)= 0.00423873 Iteration 6 RMS(Cart)= 0.00502889 RMS(Int)= 0.00006021 Iteration 7 RMS(Cart)= 0.00007680 RMS(Int)= 0.00001670 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 0.00000 0.00000 -0.00041 -0.00041 2.05621 R2 2.05623 0.00002 0.00000 -0.00041 -0.00041 2.05582 R3 2.06071 0.00001 0.00000 -0.00021 -0.00021 2.06050 R4 2.85331 0.00012 0.00000 0.00105 0.00105 2.85435 R5 2.06280 -0.00003 0.00000 -0.00076 -0.00076 2.06204 R6 2.92476 0.00078 0.00000 0.00350 0.00350 2.92826 R7 2.67945 0.00104 0.00000 0.00245 0.00245 2.68190 R8 2.06565 0.00001 0.00000 0.00008 0.00008 2.06573 R9 2.84543 0.00011 0.00000 0.00047 0.00047 2.84590 R10 2.69725 0.00047 0.00000 0.01747 0.01747 2.71472 R11 2.05490 0.00004 0.00000 0.00181 0.00181 2.05672 R12 2.83612 0.00017 0.00000 0.00414 0.00414 2.84025 R13 2.22364 0.00007 0.00000 0.00391 0.00391 2.22755 R14 2.06090 0.00002 0.00000 -0.00009 -0.00009 2.06081 R15 2.05701 0.00003 0.00000 -0.00043 -0.00043 2.05658 R16 2.06974 0.00003 0.00000 -0.00050 -0.00050 2.06924 R17 2.62052 0.00139 0.00000 0.01093 0.01093 2.63145 R18 1.81625 0.00051 0.00000 0.00704 0.00704 1.82330 R19 2.69408 0.00179 0.00000 -0.00886 -0.00886 2.68522 A1 1.90064 0.00000 0.00000 0.00048 0.00048 1.90112 A2 1.89604 0.00000 0.00000 -0.00099 -0.00099 1.89505 A3 1.91090 -0.00001 0.00000 -0.00103 -0.00103 1.90986 A4 1.89746 0.00000 0.00000 0.00107 0.00107 1.89853 A5 1.92780 0.00002 0.00000 0.00186 0.00186 1.92965 A6 1.93045 -0.00001 0.00000 -0.00139 -0.00140 1.92906 A7 1.94521 0.00023 0.00000 0.00193 0.00188 1.94709 A8 1.96711 -0.00083 0.00000 -0.00245 -0.00248 1.96463 A9 1.87727 -0.00049 0.00000 0.00134 0.00133 1.87860 A10 1.90526 0.00012 0.00000 -0.01299 -0.01300 1.89227 A11 1.90096 -0.00018 0.00000 0.00440 0.00443 1.90539 A12 1.86513 0.00120 0.00000 0.00866 0.00868 1.87381 A13 1.87461 -0.00028 0.00000 0.00273 0.00273 1.87735 A14 1.96349 0.00115 0.00000 0.00472 0.00474 1.96823 A15 1.94219 -0.00054 0.00000 -0.01285 -0.01287 1.92931 A16 1.91714 -0.00029 0.00000 -0.00923 -0.00923 1.90792 A17 1.77139 0.00025 0.00000 0.00156 0.00157 1.77297 A18 1.98231 -0.00039 0.00000 0.01211 0.01213 1.99444 A19 1.96901 0.00007 0.00000 0.00991 0.00988 1.97889 A20 2.05641 -0.00011 0.00000 -0.00488 -0.00489 2.05152 A21 2.01957 -0.00006 0.00000 -0.00998 -0.00997 2.00960 A22 1.93983 -0.00004 0.00000 -0.00583 -0.00583 1.93400 A23 1.94916 -0.00002 0.00000 0.00045 0.00043 1.94960 A24 1.92379 0.00009 0.00000 0.00429 0.00429 1.92808 A25 1.89222 0.00000 0.00000 -0.00166 -0.00167 1.89055 A26 1.87545 -0.00002 0.00000 -0.00191 -0.00190 1.87355 A27 1.88082 -0.00001 0.00000 0.00480 0.00478 1.88560 A28 1.88806 0.00207 0.00000 0.00193 0.00193 1.88999 A29 1.75881 0.00044 0.00000 -0.00866 -0.00866 1.75015 A30 1.89804 0.00045 0.00000 0.04641 0.04641 1.94445 A31 1.76233 0.00035 0.00000 0.04528 0.04528 1.80760 D1 -1.13951 -0.00005 0.00000 -0.01062 -0.01061 -1.15011 D2 1.00979 -0.00033 0.00000 -0.02804 -0.02804 0.98174 D3 3.06113 0.00035 0.00000 -0.01797 -0.01797 3.04316 D4 0.95335 -0.00004 0.00000 -0.00952 -0.00951 0.94384 D5 3.10264 -0.00033 0.00000 -0.02694 -0.02695 3.07570 D6 -1.12919 0.00035 0.00000 -0.01687 -0.01688 -1.14607 D7 3.05484 -0.00003 0.00000 -0.00787 -0.00786 3.04698 D8 -1.07905 -0.00032 0.00000 -0.02529 -0.02530 -1.10435 D9 0.97230 0.00036 0.00000 -0.01522 -0.01523 0.95707 D10 0.82238 -0.00007 0.00000 -0.03189 -0.03191 0.79048 D11 2.93411 0.00008 0.00000 -0.03864 -0.03865 2.89546 D12 -1.10193 0.00004 0.00000 -0.02903 -0.02905 -1.13099 D13 2.99378 -0.00027 0.00000 -0.04080 -0.04077 2.95301 D14 -1.17768 -0.00012 0.00000 -0.04755 -0.04751 -1.22518 D15 1.06947 -0.00016 0.00000 -0.03794 -0.03791 1.03155 D16 -1.23611 0.00024 0.00000 -0.03764 -0.03765 -1.27376 D17 0.87561 0.00039 0.00000 -0.04438 -0.04439 0.83123 D18 3.12276 0.00036 0.00000 -0.03477 -0.03479 3.08796 D19 2.94260 -0.00040 0.00000 -0.01131 -0.01132 2.93128 D20 0.83202 -0.00028 0.00000 -0.01695 -0.01693 0.81509 D21 -1.22409 -0.00099 0.00000 -0.00867 -0.00868 -1.23277 D22 1.50895 0.00000 0.00000 0.07553 0.07557 1.58453 D23 -2.34894 -0.00014 0.00000 0.06539 0.06540 -2.28355 D24 -2.68705 0.00019 0.00000 0.07577 0.07579 -2.61126 D25 -0.26176 0.00006 0.00000 0.06563 0.06562 -0.19614 D26 -0.71711 0.00009 0.00000 0.07888 0.07887 -0.63824 D27 1.70819 -0.00005 0.00000 0.06874 0.06869 1.77688 D28 -1.08703 -0.00042 0.00000 -0.04166 -0.04164 -1.12867 D29 -3.07679 -0.00002 0.00000 -0.04050 -0.04050 -3.11729 D30 1.15004 0.00036 0.00000 -0.03608 -0.03612 1.11392 D31 0.95119 0.00008 0.00000 0.04855 0.04852 0.99971 D32 3.06678 0.00003 0.00000 0.04266 0.04263 3.10941 D33 -1.12625 0.00007 0.00000 0.05185 0.05184 -1.07441 D34 -2.92696 -0.00001 0.00000 0.04613 0.04614 -2.88082 D35 -0.81137 -0.00006 0.00000 0.04024 0.04025 -0.77111 D36 1.27879 -0.00002 0.00000 0.04943 0.04946 1.32825 D37 0.93918 0.00026 0.00000 0.01219 0.01219 0.95137 D38 -2.10128 0.00055 0.00000 1.01661 1.01661 -1.08467 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 1.307557 0.001800 NO RMS Displacement 0.169529 0.001200 NO Predicted change in Energy=-7.061536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329696 0.084161 -0.776739 2 1 0 2.451049 1.161789 -0.865914 3 1 0 3.229835 -0.336852 -0.334015 4 1 0 2.200644 -0.334696 -1.775145 5 6 0 1.124986 -0.216262 0.083438 6 1 0 1.275597 0.111965 1.113128 7 6 0 -0.169859 0.442246 -0.455917 8 1 0 -0.205428 0.265480 -1.534082 9 6 0 -1.415796 -0.114001 0.181439 10 1 0 -1.725243 0.429991 1.071866 11 1 0 -0.888540 -1.232539 0.757266 12 6 0 -2.533985 -0.535541 -0.730131 13 1 0 -2.190384 -1.285154 -1.443773 14 1 0 -3.371694 -0.951552 -0.173741 15 1 0 -2.901240 0.319906 -1.306626 16 8 0 0.924296 -1.621104 0.066731 17 8 0 0.002424 -1.942654 1.059618 18 1 0 -0.807578 2.055130 1.334173 19 8 0 -0.067520 1.874131 -0.401589 20 8 0 0.026110 2.336957 0.938612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088099 0.000000 3 H 1.087892 1.770692 0.000000 4 H 1.090372 1.768861 1.770902 0.000000 5 C 1.510458 2.135119 2.149232 2.150673 0.000000 6 H 2.164138 2.529906 2.472794 3.065508 1.091183 7 C 2.545373 2.748636 3.489954 2.821929 1.549567 8 H 2.652036 2.882132 3.688360 2.491486 2.149057 9 C 3.871186 4.204412 4.679450 4.117714 2.544727 10 H 4.469839 4.661752 5.207432 4.909461 3.085197 11 H 3.800514 4.418186 4.353638 4.094177 2.353965 12 C 4.903223 5.267820 5.780831 4.852742 3.761901 13 H 4.769809 5.278669 5.613343 4.504920 3.803495 14 H 5.825989 6.232948 6.632023 5.830605 4.563652 15 H 5.262988 5.435990 6.242386 5.165000 4.293046 16 O 2.365274 3.308367 2.669347 2.583876 1.419203 17 O 3.591153 4.397841 3.864841 3.931104 2.278926 18 H 4.264170 4.032008 4.980475 4.942522 3.233939 19 O 3.015191 2.658236 3.970588 3.451107 2.455008 20 O 3.650208 3.243095 4.362647 4.385294 2.908226 6 7 8 9 10 6 H 0.000000 7 C 2.158780 0.000000 8 H 3.037223 1.093139 0.000000 9 C 2.857045 1.505986 2.133544 0.000000 10 H 3.017927 2.180250 3.021236 1.088368 0.000000 11 H 2.572512 2.189342 2.821520 1.364076 1.887605 12 C 4.281330 2.573004 2.590396 1.502998 2.198524 13 H 4.527991 2.835893 2.520450 2.147766 3.080019 14 H 4.938057 3.503433 3.654714 2.157123 2.484149 15 H 4.831605 2.863409 2.705938 2.146894 2.655618 16 O 2.054723 2.393272 2.719941 2.785777 3.498192 17 O 2.417704 2.830950 3.412673 2.475181 2.935035 18 H 2.857336 2.492489 3.433995 2.530584 1.884673 19 O 2.683945 1.436566 1.972136 2.471930 2.646631 20 O 2.557785 2.360730 3.234014 2.942719 2.592588 11 12 13 14 15 11 H 0.000000 12 C 2.325004 0.000000 13 H 2.557760 1.090535 0.000000 14 H 2.666792 1.088298 1.766286 0.000000 15 H 3.274247 1.094993 1.760779 1.766737 0.000000 16 O 1.978433 3.711219 3.477890 4.354499 4.504259 17 O 1.178770 3.408305 3.392297 3.726678 4.376020 18 H 3.338884 3.735426 4.559236 4.229495 3.790546 19 O 3.415907 3.463800 3.946363 4.353615 3.356289 20 O 3.689278 4.194047 4.869116 4.857642 4.204636 16 17 18 19 20 16 O 0.000000 17 O 1.392504 0.000000 18 H 4.256817 4.088247 0.000000 19 O 3.663290 4.087526 1.895604 0.000000 20 O 4.151284 4.281387 0.964847 1.420955 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332305 -0.074355 -0.759020 2 1 0 2.513506 0.996527 -0.824875 3 1 0 3.204289 -0.553363 -0.318902 4 1 0 2.188494 -0.464975 -1.766812 5 6 0 1.105952 -0.325327 0.086293 6 1 0 1.266048 -0.027009 1.123624 7 6 0 -0.146270 0.414522 -0.448235 8 1 0 -0.182772 0.262042 -1.530071 9 6 0 -1.426061 -0.085004 0.168694 10 1 0 -1.712306 0.456942 1.068084 11 1 0 -0.965854 -1.242464 0.724750 12 6 0 -2.558329 -0.425480 -0.759232 13 1 0 -2.250733 -1.178187 -1.485926 14 1 0 -3.422148 -0.805894 -0.217482 15 1 0 -2.873257 0.460526 -1.320323 16 8 0 0.828386 -1.716316 0.038921 17 8 0 -0.117806 -2.006701 1.018443 18 1 0 -0.708740 2.023257 1.370585 19 8 0 0.034281 1.837168 -0.363372 20 8 0 0.142375 2.266656 0.986801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6145480 1.5332264 0.9897396 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7644760717 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.7525082773 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 0.002892 0.003161 0.031338 Ang= 3.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.813151082 A.U. after 17 cycles NFock= 17 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429144 -0.000094724 0.000081136 2 1 -0.000021693 0.000100663 0.000195742 3 1 0.000006518 -0.000079932 0.000047351 4 1 0.000009842 -0.000126279 -0.000052536 5 6 -0.000444425 -0.000716831 0.000395762 6 1 0.000824421 -0.000441502 0.000275520 7 6 0.005171791 0.002197679 -0.000875714 8 1 0.000098980 0.000624020 0.000369995 9 6 0.001138974 -0.000499688 -0.000280380 10 1 -0.002290261 -0.001773745 0.001036588 11 1 0.000613883 0.000660726 -0.000727125 12 6 0.000162616 -0.000126277 0.000769254 13 1 0.000291119 -0.000012375 0.000049957 14 1 -0.000006529 0.000018025 0.000008679 15 1 0.000183451 0.000201007 0.000522983 16 8 -0.001939982 -0.000207369 0.002919640 17 8 0.000473386 0.003505316 -0.003741544 18 1 -0.001148380 0.004606751 -0.001153014 19 8 -0.006379940 -0.002760286 -0.001671450 20 8 0.003685373 -0.005075179 0.001829154 ------------------------------------------------------------------- Cartesian Forces: Max 0.006379940 RMS 0.001848384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009008925 RMS 0.002150831 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.22777 0.00100 0.00209 0.00246 0.00804 Eigenvalues --- 0.00983 0.01261 0.02305 0.03065 0.03633 Eigenvalues --- 0.04125 0.04363 0.04478 0.05544 0.05605 Eigenvalues --- 0.05656 0.06031 0.06819 0.07060 0.09738 Eigenvalues --- 0.11003 0.11834 0.12311 0.13168 0.14117 Eigenvalues --- 0.14495 0.14679 0.16387 0.17119 0.17640 Eigenvalues --- 0.18604 0.21062 0.22815 0.24714 0.25456 Eigenvalues --- 0.26806 0.28583 0.29534 0.29843 0.31081 Eigenvalues --- 0.31700 0.32709 0.32932 0.33048 0.33445 Eigenvalues --- 0.33524 0.33595 0.33913 0.33980 0.40259 Eigenvalues --- 0.46667 0.49012 0.62646 1.24815 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93036 0.16075 0.11288 0.10499 0.09316 D21 A18 A8 D25 D26 1 -0.09134 -0.07821 -0.06571 0.05827 -0.05786 RFO step: Lambda0=9.916510294D-05 Lambda=-5.42597538D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02832521 RMS(Int)= 0.04082373 Iteration 2 RMS(Cart)= 0.03545040 RMS(Int)= 0.01989300 Iteration 3 RMS(Cart)= 0.03273956 RMS(Int)= 0.00311198 Iteration 4 RMS(Cart)= 0.00300237 RMS(Int)= 0.00001103 Iteration 5 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000781 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05621 0.00008 0.00000 0.00046 0.00046 2.05667 R2 2.05582 0.00006 0.00000 0.00035 0.00035 2.05617 R3 2.06050 0.00010 0.00000 0.00026 0.00026 2.06076 R4 2.85435 -0.00054 0.00000 -0.00087 -0.00087 2.85348 R5 2.06204 0.00024 0.00000 0.00043 0.00043 2.06247 R6 2.92826 -0.00208 0.00000 0.00056 0.00056 2.92882 R7 2.68190 -0.00378 0.00000 -0.00277 -0.00277 2.67913 R8 2.06573 -0.00047 0.00000 -0.00029 -0.00029 2.06544 R9 2.84590 0.00213 0.00000 0.00328 0.00328 2.84918 R10 2.71472 -0.00353 0.00000 -0.01702 -0.01702 2.69769 R11 2.05672 0.00061 0.00000 -0.00035 -0.00035 2.05636 R12 2.84025 -0.00131 0.00000 -0.00267 -0.00267 2.83758 R13 2.22755 0.00012 0.00000 -0.00883 -0.00883 2.21872 R14 2.06081 0.00007 0.00000 0.00036 0.00036 2.06117 R15 2.05658 0.00000 0.00000 0.00019 0.00019 2.05678 R16 2.06924 -0.00018 0.00000 0.00018 0.00018 2.06942 R17 2.63145 -0.00487 0.00000 -0.00946 -0.00946 2.62199 R18 1.82330 -0.00082 0.00000 -0.00401 -0.00401 1.81928 R19 2.68522 0.00065 0.00000 0.00966 0.00966 2.69487 A1 1.90112 0.00008 0.00000 -0.00050 -0.00050 1.90061 A2 1.89505 0.00015 0.00000 0.00127 0.00127 1.89632 A3 1.90986 -0.00018 0.00000 -0.00015 -0.00015 1.90971 A4 1.89853 0.00000 0.00000 -0.00064 -0.00064 1.89789 A5 1.92965 -0.00008 0.00000 -0.00080 -0.00080 1.92885 A6 1.92906 0.00003 0.00000 0.00084 0.00084 1.92990 A7 1.94709 -0.00134 0.00000 -0.00249 -0.00250 1.94459 A8 1.96463 0.00367 0.00000 0.00005 0.00005 1.96467 A9 1.87860 0.00248 0.00000 -0.00025 -0.00026 1.87834 A10 1.89227 -0.00010 0.00000 0.00865 0.00866 1.90092 A11 1.90539 0.00061 0.00000 -0.00302 -0.00302 1.90237 A12 1.87381 -0.00555 0.00000 -0.00327 -0.00327 1.87054 A13 1.87735 0.00177 0.00000 -0.00152 -0.00152 1.87583 A14 1.96823 -0.00538 0.00000 -0.00099 -0.00099 1.96724 A15 1.92931 0.00195 0.00000 0.00862 0.00862 1.93793 A16 1.90792 0.00068 0.00000 0.00035 0.00035 1.90826 A17 1.77297 -0.00154 0.00000 -0.00374 -0.00374 1.76922 A18 1.99444 0.00296 0.00000 -0.00310 -0.00311 1.99134 A19 1.97889 0.00305 0.00000 0.00951 0.00950 1.98839 A20 2.05152 -0.00075 0.00000 0.00009 0.00006 2.05158 A21 2.00960 -0.00194 0.00000 -0.00097 -0.00102 2.00858 A22 1.93400 -0.00025 0.00000 0.00254 0.00254 1.93654 A23 1.94960 0.00016 0.00000 -0.00006 -0.00007 1.94953 A24 1.92808 -0.00066 0.00000 -0.00360 -0.00360 1.92447 A25 1.89055 0.00018 0.00000 0.00128 0.00128 1.89182 A26 1.87355 0.00047 0.00000 0.00194 0.00194 1.87549 A27 1.88560 0.00015 0.00000 -0.00205 -0.00205 1.88355 A28 1.88999 -0.00901 0.00000 -0.00222 -0.00222 1.88777 A29 1.75015 -0.00249 0.00000 0.00372 0.00372 1.75387 A30 1.94445 0.00083 0.00000 -0.02477 -0.02477 1.91968 A31 1.80760 0.00100 0.00000 -0.02336 -0.02336 1.78424 D1 -1.15011 0.00007 0.00000 -0.00159 -0.00159 -1.15170 D2 0.98174 0.00163 0.00000 0.00790 0.00790 0.98964 D3 3.04316 -0.00147 0.00000 0.00375 0.00375 3.04691 D4 0.94384 0.00000 0.00000 -0.00281 -0.00280 0.94104 D5 3.07570 0.00156 0.00000 0.00669 0.00668 3.08238 D6 -1.14607 -0.00154 0.00000 0.00253 0.00253 -1.14354 D7 3.04698 -0.00003 0.00000 -0.00358 -0.00358 3.04340 D8 -1.10435 0.00153 0.00000 0.00591 0.00591 -1.09845 D9 0.95707 -0.00157 0.00000 0.00176 0.00175 0.95882 D10 0.79048 0.00050 0.00000 0.00271 0.00271 0.79318 D11 2.89546 -0.00078 0.00000 0.00151 0.00151 2.89697 D12 -1.13099 0.00047 0.00000 0.00379 0.00379 -1.12720 D13 2.95301 0.00122 0.00000 0.00584 0.00585 2.95886 D14 -1.22518 -0.00006 0.00000 0.00464 0.00464 -1.22054 D15 1.03155 0.00118 0.00000 0.00691 0.00692 1.03848 D16 -1.27376 -0.00112 0.00000 0.00509 0.00508 -1.26868 D17 0.83123 -0.00239 0.00000 0.00389 0.00388 0.83511 D18 3.08796 -0.00115 0.00000 0.00616 0.00616 3.09412 D19 2.93128 0.00191 0.00000 0.00916 0.00916 2.94044 D20 0.81509 0.00169 0.00000 0.01408 0.01408 0.82917 D21 -1.23277 0.00455 0.00000 0.00724 0.00724 -1.22554 D22 1.58453 0.00039 0.00000 -0.01581 -0.01583 1.56870 D23 -2.28355 0.00008 0.00000 -0.00524 -0.00523 -2.28877 D24 -2.61126 -0.00037 0.00000 -0.01813 -0.01814 -2.62940 D25 -0.19614 -0.00067 0.00000 -0.00756 -0.00754 -0.20368 D26 -0.63824 -0.00015 0.00000 -0.02431 -0.02432 -0.66255 D27 1.77688 -0.00045 0.00000 -0.01374 -0.01372 1.76316 D28 -1.12867 0.00280 0.00000 0.03401 0.03400 -1.09467 D29 -3.11729 0.00080 0.00000 0.03425 0.03426 -3.08303 D30 1.11392 -0.00044 0.00000 0.03758 0.03757 1.15150 D31 0.99971 -0.00101 0.00000 -0.01871 -0.01870 0.98101 D32 3.10941 -0.00085 0.00000 -0.01537 -0.01536 3.09406 D33 -1.07441 -0.00101 0.00000 -0.02044 -0.02043 -1.09483 D34 -2.88082 0.00071 0.00000 -0.00371 -0.00372 -2.88454 D35 -0.77111 0.00086 0.00000 -0.00036 -0.00038 -0.77149 D36 1.32825 0.00070 0.00000 -0.00544 -0.00544 1.32281 D37 0.95137 -0.00062 0.00000 0.00196 0.00196 0.95333 D38 -1.08467 -0.00848 0.00000 -0.57813 -0.57813 -1.66280 Item Value Threshold Converged? Maximum Force 0.009009 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.760639 0.001800 NO RMS Displacement 0.091980 0.001200 NO Predicted change in Energy=-3.593546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330841 0.083325 -0.771097 2 1 0 2.452534 1.162998 -0.834248 3 1 0 3.231842 -0.348240 -0.339978 4 1 0 2.200341 -0.312461 -1.778833 5 6 0 1.128770 -0.237182 0.084704 6 1 0 1.285681 0.065296 1.121558 7 6 0 -0.169584 0.426030 -0.441132 8 1 0 -0.205839 0.265439 -1.521645 9 6 0 -1.412985 -0.146685 0.190674 10 1 0 -1.721373 0.364617 1.100402 11 1 0 -0.883188 -1.269370 0.723245 12 6 0 -2.533561 -0.550629 -0.723598 13 1 0 -2.189816 -1.270315 -1.467623 14 1 0 -3.361590 -0.994074 -0.173744 15 1 0 -2.916303 0.322150 -1.263034 16 8 0 0.930636 -1.640234 0.038196 17 8 0 0.005484 -1.978975 1.015180 18 1 0 -0.855899 2.457643 1.233510 19 8 0 -0.082727 1.849212 -0.370907 20 8 0 0.054109 2.262858 0.986973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088343 0.000000 3 H 1.088079 1.770724 0.000000 4 H 1.090509 1.769978 1.770757 0.000000 5 C 1.509998 2.134789 2.148395 2.150977 0.000000 6 H 2.162135 2.528175 2.468733 3.064567 1.091412 7 C 2.545279 2.751938 3.489903 2.819815 1.549863 8 H 2.651647 2.888784 3.686542 2.487934 2.148060 9 C 3.872227 4.208084 4.679385 4.118564 2.545572 10 H 4.472367 4.669237 5.207418 4.912053 3.084983 11 H 3.793787 4.412396 4.348839 4.084632 2.349707 12 C 4.905768 5.273509 5.781695 4.855932 3.763545 13 H 4.770098 5.279545 5.613928 4.504200 3.806586 14 H 5.824207 6.236446 6.627072 5.828892 4.561032 15 H 5.275562 5.451173 6.253091 5.181585 4.300216 16 O 2.363511 3.306878 2.666049 2.583936 1.417736 17 O 3.584850 4.390949 3.860717 3.924433 2.271872 18 H 4.450971 4.110652 5.201776 5.107670 3.538467 19 O 3.017254 2.667043 3.976949 3.444921 2.455269 20 O 3.608972 3.206085 4.321646 4.346063 2.866912 6 7 8 9 10 6 H 0.000000 7 C 2.165623 0.000000 8 H 3.041580 1.092983 0.000000 9 C 2.862565 1.507723 2.135201 0.000000 10 H 3.021988 2.188183 3.030150 1.088181 0.000000 11 H 2.577592 2.177013 2.802493 1.350829 1.874758 12 C 4.286091 2.573332 2.592515 1.501584 2.196429 13 H 4.535063 2.830656 2.509507 2.148478 3.080129 14 H 4.939352 3.503869 3.655403 2.155906 2.481895 15 H 4.838276 2.868934 2.723364 2.143137 2.648677 16 O 2.051479 2.389495 2.712244 2.783253 3.490109 17 O 2.414387 2.817010 3.393749 2.459503 2.912340 18 H 3.212821 2.720828 3.580393 2.860135 2.268814 19 O 2.698582 1.427558 1.961553 2.463446 2.655924 20 O 2.522729 2.337404 3.217206 2.931272 2.601638 11 12 13 14 15 11 H 0.000000 12 C 2.309475 0.000000 13 H 2.550917 1.090725 0.000000 14 H 2.650066 1.088400 1.767338 0.000000 15 H 3.257575 1.095091 1.762267 1.765582 0.000000 16 O 1.974029 3.710557 3.484473 4.345762 4.510331 17 O 1.174098 3.392680 3.389079 3.704155 4.361454 18 H 3.761880 3.961631 4.793029 4.491458 3.877928 19 O 3.400509 3.448219 3.920977 4.344433 3.340204 20 O 3.663975 4.187815 4.852170 4.860234 4.201455 16 17 18 19 20 16 O 0.000000 17 O 1.387497 0.000000 18 H 4.627427 4.524735 0.000000 19 O 3.656570 4.072351 1.882057 0.000000 20 O 4.111278 4.242206 0.962724 1.426066 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330581 -0.085944 -0.757022 2 1 0 2.519488 0.984123 -0.818353 3 1 0 3.199940 -0.572778 -0.319847 4 1 0 2.183026 -0.472433 -1.766013 5 6 0 1.104811 -0.331604 0.089875 6 1 0 1.272726 -0.039895 1.128091 7 6 0 -0.146068 0.411130 -0.444653 8 1 0 -0.184444 0.253565 -1.525538 9 6 0 -1.427126 -0.083591 0.177738 10 1 0 -1.709729 0.445471 1.085685 11 1 0 -0.971862 -1.237221 0.713100 12 6 0 -2.564001 -0.416820 -0.744881 13 1 0 -2.260234 -1.156130 -1.487059 14 1 0 -3.421887 -0.808262 -0.201355 15 1 0 -2.887955 0.478262 -1.286275 16 8 0 0.820335 -1.719636 0.040719 17 8 0 -0.131059 -2.000733 1.010763 18 1 0 -0.717023 2.480694 1.226819 19 8 0 0.028427 1.826148 -0.372559 20 8 0 0.180894 2.229918 0.986627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6164419 1.5451161 0.9918413 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2225086581 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2105449651 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002088 -0.001470 0.003328 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816842654 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043985 -0.000042389 -0.000084901 2 1 0.000052693 0.000001331 0.000006276 3 1 0.000000810 -0.000012664 -0.000013199 4 1 0.000019845 0.000025719 -0.000019915 5 6 -0.000164084 0.000287518 0.000137262 6 1 -0.000136018 -0.000037486 -0.000065362 7 6 0.001215168 -0.001188120 0.000447242 8 1 0.000136527 -0.000144665 -0.000107343 9 6 -0.000411499 0.000452800 -0.000190237 10 1 0.000612736 -0.000028051 0.000055663 11 1 0.000106340 -0.000083076 0.000142400 12 6 0.000118347 -0.000171587 -0.000085132 13 1 -0.000043184 0.000070845 -0.000084200 14 1 -0.000003649 -0.000056852 -0.000007044 15 1 -0.000094482 0.000002565 0.000002608 16 8 0.000267258 -0.000060919 -0.000161085 17 8 -0.000319733 0.000048336 0.000017670 18 1 -0.000018098 0.001630549 -0.000695980 19 8 -0.001642022 0.001900000 0.001808267 20 8 0.000347030 -0.002593855 -0.001102994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593855 RMS 0.000648117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110176 RMS 0.000422989 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22783 0.00101 0.00209 0.00247 0.00753 Eigenvalues --- 0.00982 0.01302 0.02303 0.03065 0.03635 Eigenvalues --- 0.04141 0.04364 0.04478 0.05548 0.05607 Eigenvalues --- 0.05656 0.06032 0.06822 0.07061 0.09763 Eigenvalues --- 0.11003 0.11835 0.12311 0.13171 0.14117 Eigenvalues --- 0.14495 0.14684 0.16395 0.17135 0.17640 Eigenvalues --- 0.18609 0.21077 0.22821 0.24715 0.25456 Eigenvalues --- 0.26836 0.28585 0.29553 0.29846 0.31084 Eigenvalues --- 0.31701 0.32717 0.32933 0.33049 0.33445 Eigenvalues --- 0.33524 0.33596 0.33914 0.33980 0.40272 Eigenvalues --- 0.46668 0.49013 0.62648 1.24818 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93028 0.16073 0.11271 0.10515 0.09315 D21 A18 A8 D25 D26 1 -0.09113 -0.07862 -0.06561 0.05872 -0.05780 RFO step: Lambda0=5.353267856D-07 Lambda=-1.17737762D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03761984 RMS(Int)= 0.01729178 Iteration 2 RMS(Cart)= 0.02846354 RMS(Int)= 0.00233791 Iteration 3 RMS(Cart)= 0.00225337 RMS(Int)= 0.00000813 Iteration 4 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000683 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05667 0.00001 0.00000 0.00007 0.00007 2.05674 R2 2.05617 0.00000 0.00000 0.00006 0.00006 2.05623 R3 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R4 2.85348 0.00008 0.00000 0.00050 0.00050 2.85398 R5 2.06247 -0.00009 0.00000 -0.00015 -0.00015 2.06232 R6 2.92882 -0.00025 0.00000 -0.00352 -0.00352 2.92530 R7 2.67913 0.00009 0.00000 0.00118 0.00118 2.68032 R8 2.06544 0.00012 0.00000 0.00045 0.00045 2.06589 R9 2.84918 -0.00038 0.00000 -0.00449 -0.00449 2.84470 R10 2.69769 0.00085 0.00000 0.00746 0.00746 2.70515 R11 2.05636 -0.00014 0.00000 -0.00193 -0.00193 2.05443 R12 2.83758 0.00016 0.00000 -0.00002 -0.00002 2.83756 R13 2.21872 -0.00017 0.00000 0.01001 0.01001 2.22873 R14 2.06117 0.00000 0.00000 -0.00013 -0.00013 2.06105 R15 2.05678 0.00002 0.00000 0.00030 0.00030 2.05707 R16 2.06942 0.00003 0.00000 0.00034 0.00034 2.06977 R17 2.62199 0.00026 0.00000 0.00232 0.00232 2.62431 R18 1.81928 0.00017 0.00000 -0.00105 -0.00105 1.81823 R19 2.69487 -0.00196 0.00000 -0.00749 -0.00749 2.68739 A1 1.90061 -0.00003 0.00000 -0.00030 -0.00030 1.90031 A2 1.89632 -0.00003 0.00000 -0.00044 -0.00044 1.89588 A3 1.90971 0.00005 0.00000 0.00120 0.00120 1.91091 A4 1.89789 -0.00002 0.00000 -0.00033 -0.00033 1.89755 A5 1.92885 -0.00001 0.00000 -0.00022 -0.00022 1.92863 A6 1.92990 0.00004 0.00000 0.00008 0.00008 1.92998 A7 1.94459 0.00008 0.00000 0.00216 0.00216 1.94675 A8 1.96467 -0.00001 0.00000 0.00171 0.00171 1.96638 A9 1.87834 -0.00006 0.00000 -0.00172 -0.00172 1.87662 A10 1.90092 -0.00004 0.00000 0.00001 0.00000 1.90092 A11 1.90237 0.00000 0.00000 -0.00023 -0.00023 1.90214 A12 1.87054 0.00003 0.00000 -0.00217 -0.00217 1.86837 A13 1.87583 -0.00009 0.00000 0.00052 0.00051 1.87634 A14 1.96724 0.00000 0.00000 -0.00087 -0.00090 1.96634 A15 1.93793 0.00013 0.00000 -0.00192 -0.00195 1.93599 A16 1.90826 0.00010 0.00000 0.00924 0.00924 1.91751 A17 1.76922 0.00003 0.00000 0.00182 0.00184 1.77106 A18 1.99134 -0.00015 0.00000 -0.00760 -0.00761 1.98373 A19 1.98839 -0.00047 0.00000 -0.02053 -0.02052 1.96787 A20 2.05158 0.00022 0.00000 0.00450 0.00450 2.05608 A21 2.00858 0.00036 0.00000 0.01406 0.01407 2.02265 A22 1.93654 0.00009 0.00000 0.00203 0.00203 1.93857 A23 1.94953 -0.00001 0.00000 -0.00067 -0.00067 1.94885 A24 1.92447 0.00006 0.00000 0.00148 0.00148 1.92595 A25 1.89182 -0.00003 0.00000 -0.00031 -0.00031 1.89151 A26 1.87549 -0.00008 0.00000 -0.00080 -0.00080 1.87469 A27 1.88355 -0.00004 0.00000 -0.00186 -0.00186 1.88168 A28 1.88777 0.00002 0.00000 -0.00001 -0.00001 1.88776 A29 1.75387 0.00018 0.00000 0.00162 0.00162 1.75548 A30 1.91968 -0.00032 0.00000 -0.01633 -0.01633 1.90335 A31 1.78424 -0.00042 0.00000 -0.01684 -0.01684 1.76740 D1 -1.15170 0.00003 0.00000 0.00384 0.00384 -1.14786 D2 0.98964 0.00003 0.00000 0.00671 0.00672 0.99636 D3 3.04691 0.00002 0.00000 0.00394 0.00394 3.05085 D4 0.94104 0.00002 0.00000 0.00409 0.00409 0.94513 D5 3.08238 0.00002 0.00000 0.00696 0.00696 3.08935 D6 -1.14354 0.00001 0.00000 0.00419 0.00419 -1.13935 D7 3.04340 0.00001 0.00000 0.00358 0.00358 3.04698 D8 -1.09845 0.00001 0.00000 0.00645 0.00646 -1.09199 D9 0.95882 0.00000 0.00000 0.00368 0.00368 0.96250 D10 0.79318 -0.00004 0.00000 0.00436 0.00436 0.79754 D11 2.89697 0.00002 0.00000 0.01568 0.01568 2.91264 D12 -1.12720 -0.00008 0.00000 0.00287 0.00286 -1.12434 D13 2.95886 0.00003 0.00000 0.00833 0.00833 2.96719 D14 -1.22054 0.00009 0.00000 0.01965 0.01965 -1.20089 D15 1.03848 -0.00001 0.00000 0.00684 0.00684 1.04531 D16 -1.26868 0.00002 0.00000 0.00687 0.00687 -1.26180 D17 0.83511 0.00008 0.00000 0.01819 0.01819 0.85330 D18 3.09412 -0.00002 0.00000 0.00538 0.00538 3.09950 D19 2.94044 0.00000 0.00000 0.00042 0.00042 2.94087 D20 0.82917 -0.00006 0.00000 -0.00103 -0.00103 0.82814 D21 -1.22554 -0.00002 0.00000 0.00028 0.00028 -1.22525 D22 1.56870 -0.00021 0.00000 -0.02536 -0.02536 1.54334 D23 -2.28877 0.00008 0.00000 -0.02247 -0.02247 -2.31124 D24 -2.62940 -0.00026 0.00000 -0.01899 -0.01898 -2.64837 D25 -0.20368 0.00003 0.00000 -0.01610 -0.01609 -0.21977 D26 -0.66255 -0.00025 0.00000 -0.01523 -0.01524 -0.67780 D27 1.76316 0.00004 0.00000 -0.01234 -0.01236 1.75080 D28 -1.09467 -0.00003 0.00000 -0.01589 -0.01590 -1.11057 D29 -3.08303 0.00002 0.00000 -0.01666 -0.01666 -3.09969 D30 1.15150 -0.00005 0.00000 -0.02525 -0.02524 1.12626 D31 0.98101 -0.00005 0.00000 -0.01558 -0.01557 0.96543 D32 3.09406 -0.00004 0.00000 -0.01502 -0.01502 3.07903 D33 -1.09483 -0.00006 0.00000 -0.01682 -0.01682 -1.11165 D34 -2.88454 -0.00009 0.00000 -0.02651 -0.02651 -2.91104 D35 -0.77149 -0.00007 0.00000 -0.02595 -0.02595 -0.79744 D36 1.32281 -0.00009 0.00000 -0.02775 -0.02775 1.29506 D37 0.95333 -0.00014 0.00000 -0.01081 -0.01081 0.94252 D38 -1.66280 -0.00311 0.00000 -0.35218 -0.35218 -2.01498 Item Value Threshold Converged? Maximum Force 0.003110 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.444875 0.001800 NO RMS Displacement 0.059984 0.001200 NO Predicted change in Energy=-6.669567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334667 0.091013 -0.757202 2 1 0 2.452510 1.172100 -0.801228 3 1 0 3.234863 -0.344101 -0.327888 4 1 0 2.212757 -0.287694 -1.772560 5 6 0 1.128526 -0.250423 0.085136 6 1 0 1.273635 0.037080 1.127870 7 6 0 -0.171168 0.406161 -0.440225 8 1 0 -0.201588 0.255255 -1.522556 9 6 0 -1.409294 -0.171490 0.191787 10 1 0 -1.687532 0.336105 1.112028 11 1 0 -0.880946 -1.298876 0.700192 12 6 0 -2.543750 -0.555941 -0.713714 13 1 0 -2.211607 -1.252648 -1.484308 14 1 0 -3.359667 -1.018667 -0.161337 15 1 0 -2.942343 0.328833 -1.221574 16 8 0 0.942601 -1.654812 0.015306 17 8 0 0.011889 -2.016730 0.980372 18 1 0 -0.812346 2.693060 1.138722 19 8 0 -0.094243 1.832977 -0.353693 20 8 0 0.010407 2.210199 1.013470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088382 0.000000 3 H 1.088112 1.770591 0.000000 4 H 1.090520 1.769736 1.770582 0.000000 5 C 1.510262 2.135919 2.148493 2.151274 0.000000 6 H 2.163838 2.529711 2.472033 3.065929 1.091333 7 C 2.545389 2.756932 3.489493 2.817738 1.548003 8 H 2.654304 2.899164 3.687229 2.487238 2.146994 9 C 3.871270 4.207713 4.676329 4.122064 2.541286 10 H 4.442091 4.636743 5.173588 4.891035 3.054292 11 H 3.794200 4.412699 4.348382 4.087540 2.348514 12 C 4.921320 5.287381 5.795352 4.880314 3.770558 13 H 4.796115 5.300942 5.641525 4.537534 3.824147 14 H 5.831971 6.244223 6.631034 5.846560 4.560134 15 H 5.302738 5.476516 6.277690 5.220990 4.314510 16 O 2.362737 3.307263 2.662746 2.584332 1.418363 17 O 3.585672 4.393105 3.859637 3.925814 2.273360 18 H 4.502096 4.090967 5.268320 5.148952 3.679826 19 O 3.016101 2.668895 3.977850 3.439866 2.455258 20 O 3.609489 3.214754 4.326755 4.341863 2.857736 6 7 8 9 10 6 H 0.000000 7 C 2.163931 0.000000 8 H 3.041157 1.093223 0.000000 9 C 2.849186 1.505349 2.140009 0.000000 10 H 2.976268 2.171119 3.025822 1.087158 0.000000 11 H 2.570973 2.170596 2.795971 1.344851 1.869051 12 C 4.279665 2.574797 2.607295 1.501574 2.205038 13 H 4.542443 2.829337 2.513048 2.149862 3.088650 14 H 4.923834 3.503490 3.667323 2.155542 2.500581 15 H 4.835232 2.880259 2.758213 2.144330 2.649585 16 O 2.051800 2.386546 2.706020 2.786180 3.476226 17 O 2.414932 2.814606 3.387054 2.458971 2.905374 18 H 3.377227 2.852033 3.660372 3.075497 2.514339 19 O 2.700253 1.431506 1.966462 2.458617 2.632020 20 O 2.516203 2.323952 3.209077 2.891913 2.530798 11 12 13 14 15 11 H 0.000000 12 C 2.305645 0.000000 13 H 2.558288 1.090658 0.000000 14 H 2.639093 1.088557 1.767213 0.000000 15 H 3.254531 1.095273 1.761842 1.764657 0.000000 16 O 1.980172 3.727416 3.515623 4.352631 4.534038 17 O 1.179394 3.396340 3.406230 3.696893 4.367804 18 H 4.016537 4.121321 4.940327 4.685714 3.962001 19 O 3.396774 3.440440 3.909297 4.339570 3.335766 20 O 3.634042 4.142272 4.813268 4.812811 4.153756 16 17 18 19 20 16 O 0.000000 17 O 1.388726 0.000000 18 H 4.821400 4.783990 0.000000 19 O 3.657305 4.075689 1.866203 0.000000 20 O 4.099223 4.227059 0.962167 1.422105 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339755 0.083067 -0.740985 2 1 0 2.454468 1.164161 -0.792478 3 1 0 3.237652 -0.345703 -0.300615 4 1 0 2.227758 -0.303960 -1.754346 5 6 0 1.127567 -0.255765 0.093690 6 1 0 1.262823 0.040353 1.135337 7 6 0 -0.169707 0.392397 -0.447863 8 1 0 -0.190382 0.232941 -1.529197 9 6 0 -1.411314 -0.184390 0.178080 10 1 0 -1.699053 0.329456 1.091908 11 1 0 -0.883684 -1.306017 0.699791 12 6 0 -2.536735 -0.579649 -0.734019 13 1 0 -2.195761 -1.281252 -1.496269 14 1 0 -3.355843 -1.040740 -0.185008 15 1 0 -2.933834 0.299809 -1.252178 16 8 0 0.946795 -1.661263 0.033288 17 8 0 0.009042 -2.018707 0.993192 18 1 0 -0.831765 2.689427 1.107586 19 8 0 -0.098146 1.820091 -0.371865 20 8 0 -0.006412 2.208324 0.993141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6220812 1.5468563 0.9899037 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3091219257 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2972633203 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 -0.001110 0.000875 -0.034815 Ang= -3.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817372032 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034892 0.000065169 0.000093335 2 1 -0.000038590 0.000001109 0.000036795 3 1 -0.000002040 -0.000020750 -0.000005231 4 1 -0.000035300 -0.000010378 0.000017401 5 6 0.000114527 -0.000137961 -0.000101626 6 1 0.000164645 -0.000065961 0.000134779 7 6 0.000095282 0.001435200 -0.000542112 8 1 -0.000025128 -0.000009314 0.000144080 9 6 0.000167844 -0.000329180 0.000174390 10 1 -0.000555323 0.000016703 -0.000008757 11 1 -0.000152393 0.000092519 -0.000214151 12 6 -0.000080512 0.000227562 0.000060212 13 1 0.000071886 -0.000007825 0.000028289 14 1 0.000035861 -0.000004879 -0.000001259 15 1 0.000026556 0.000018239 0.000088659 16 8 -0.000398886 0.000034900 0.000454190 17 8 0.000579185 -0.000016001 -0.000251272 18 1 0.000303819 -0.000135970 0.000135588 19 8 -0.000324391 -0.002162609 -0.002784300 20 8 0.000018065 0.001009429 0.002540992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784300 RMS 0.000632876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829274 RMS 0.000367772 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22721 0.00097 0.00208 0.00242 0.00857 Eigenvalues --- 0.00988 0.01239 0.02295 0.03066 0.03630 Eigenvalues --- 0.04146 0.04364 0.04478 0.05538 0.05604 Eigenvalues --- 0.05655 0.06026 0.06817 0.07060 0.09721 Eigenvalues --- 0.11003 0.11836 0.12311 0.13169 0.14117 Eigenvalues --- 0.14495 0.14681 0.16378 0.17168 0.17644 Eigenvalues --- 0.18609 0.21115 0.22846 0.24724 0.25467 Eigenvalues --- 0.26796 0.28583 0.29599 0.29850 0.31111 Eigenvalues --- 0.31713 0.32726 0.32935 0.33054 0.33445 Eigenvalues --- 0.33524 0.33608 0.33908 0.33981 0.40247 Eigenvalues --- 0.46691 0.49028 0.62662 1.24869 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93078 -0.15955 -0.11265 -0.10451 -0.09319 D21 A18 A8 D25 D17 1 0.09134 0.07798 0.06582 -0.05897 -0.05650 RFO step: Lambda0=5.195852465D-07 Lambda=-7.78890908D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02757416 RMS(Int)= 0.00023199 Iteration 2 RMS(Cart)= 0.00034953 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 -0.00001 0.00000 -0.00019 -0.00019 2.05655 R2 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R3 2.06078 -0.00001 0.00000 -0.00007 -0.00007 2.06071 R4 2.85398 -0.00010 0.00000 -0.00049 -0.00049 2.85349 R5 2.06232 0.00013 0.00000 0.00035 0.00035 2.06267 R6 2.92530 0.00030 0.00000 0.00023 0.00023 2.92554 R7 2.68032 -0.00011 0.00000 0.00030 0.00030 2.68062 R8 2.06589 -0.00014 0.00000 -0.00023 -0.00023 2.06567 R9 2.84470 0.00045 0.00000 0.00172 0.00172 2.84642 R10 2.70515 -0.00129 0.00000 -0.00715 -0.00715 2.69801 R11 2.05443 0.00014 0.00000 0.00082 0.00082 2.05525 R12 2.83756 -0.00021 0.00000 -0.00071 -0.00071 2.83686 R13 2.22873 0.00022 0.00000 -0.00213 -0.00213 2.22660 R14 2.06105 0.00001 0.00000 -0.00010 -0.00010 2.06094 R15 2.05707 -0.00003 0.00000 -0.00004 -0.00004 2.05704 R16 2.06977 -0.00004 0.00000 -0.00010 -0.00010 2.06967 R17 2.62431 -0.00063 0.00000 -0.00061 -0.00061 2.62370 R18 1.81823 -0.00031 0.00000 -0.00062 -0.00062 1.81761 R19 2.68739 0.00283 0.00000 0.01252 0.01252 2.69991 A1 1.90031 0.00003 0.00000 0.00053 0.00053 1.90085 A2 1.89588 0.00005 0.00000 0.00000 0.00000 1.89588 A3 1.91091 -0.00006 0.00000 -0.00041 -0.00041 1.91050 A4 1.89755 0.00002 0.00000 0.00012 0.00012 1.89767 A5 1.92863 0.00001 0.00000 -0.00072 -0.00072 1.92791 A6 1.92998 -0.00005 0.00000 0.00050 0.00050 1.93048 A7 1.94675 -0.00008 0.00000 -0.00147 -0.00147 1.94528 A8 1.96638 -0.00001 0.00000 0.00073 0.00073 1.96711 A9 1.87662 -0.00001 0.00000 0.00123 0.00123 1.87785 A10 1.90092 0.00007 0.00000 0.00328 0.00328 1.90420 A11 1.90214 -0.00002 0.00000 -0.00100 -0.00100 1.90115 A12 1.86837 0.00005 0.00000 -0.00297 -0.00296 1.86541 A13 1.87634 0.00006 0.00000 -0.00180 -0.00181 1.87453 A14 1.96634 0.00008 0.00000 -0.00291 -0.00291 1.96342 A15 1.93599 -0.00016 0.00000 0.00557 0.00557 1.94156 A16 1.91751 -0.00009 0.00000 -0.00220 -0.00221 1.91529 A17 1.77106 -0.00001 0.00000 0.00078 0.00078 1.77184 A18 1.98373 0.00011 0.00000 0.00064 0.00064 1.98436 A19 1.96787 0.00054 0.00000 0.00312 0.00310 1.97097 A20 2.05608 -0.00026 0.00000 -0.00126 -0.00126 2.05482 A21 2.02265 -0.00038 0.00000 -0.00622 -0.00622 2.01642 A22 1.93857 -0.00009 0.00000 0.00061 0.00061 1.93919 A23 1.94885 0.00000 0.00000 0.00029 0.00029 1.94915 A24 1.92595 -0.00008 0.00000 -0.00192 -0.00192 1.92403 A25 1.89151 0.00004 0.00000 0.00046 0.00046 1.89198 A26 1.87469 0.00009 0.00000 0.00087 0.00087 1.87556 A27 1.88168 0.00003 0.00000 -0.00028 -0.00028 1.88140 A28 1.88776 0.00013 0.00000 0.00071 0.00071 1.88847 A29 1.75548 -0.00025 0.00000 0.00190 0.00190 1.75739 A30 1.90335 0.00021 0.00000 -0.00109 -0.00109 1.90225 A31 1.76740 0.00033 0.00000 -0.00141 -0.00141 1.76599 D1 -1.14786 -0.00004 0.00000 0.00998 0.00998 -1.13788 D2 0.99636 0.00000 0.00000 0.01371 0.01371 1.01007 D3 3.05085 0.00004 0.00000 0.01128 0.01128 3.06213 D4 0.94513 -0.00003 0.00000 0.00993 0.00993 0.95506 D5 3.08935 0.00000 0.00000 0.01366 0.01366 3.10301 D6 -1.13935 0.00005 0.00000 0.01123 0.01123 -1.12812 D7 3.04698 -0.00003 0.00000 0.00993 0.00993 3.05691 D8 -1.09199 0.00000 0.00000 0.01367 0.01367 -1.07833 D9 0.96250 0.00005 0.00000 0.01123 0.01123 0.97373 D10 0.79754 0.00006 0.00000 0.02805 0.02805 0.82559 D11 2.91264 0.00004 0.00000 0.02228 0.02228 2.93492 D12 -1.12434 0.00013 0.00000 0.02543 0.02543 -1.09890 D13 2.96719 0.00001 0.00000 0.02910 0.02910 2.99629 D14 -1.20089 -0.00001 0.00000 0.02332 0.02332 -1.17757 D15 1.04531 0.00007 0.00000 0.02648 0.02648 1.07179 D16 -1.26180 0.00005 0.00000 0.02802 0.02801 -1.23379 D17 0.85330 0.00003 0.00000 0.02224 0.02224 0.87554 D18 3.09950 0.00011 0.00000 0.02539 0.02539 3.12490 D19 2.94087 0.00007 0.00000 -0.00116 -0.00116 2.93971 D20 0.82814 0.00018 0.00000 0.00046 0.00046 0.82860 D21 -1.22525 0.00008 0.00000 -0.00126 -0.00126 -1.22651 D22 1.54334 0.00010 0.00000 -0.02941 -0.02941 1.51393 D23 -2.31124 -0.00018 0.00000 -0.03745 -0.03746 -2.34871 D24 -2.64837 0.00017 0.00000 -0.03511 -0.03510 -2.68348 D25 -0.21977 -0.00011 0.00000 -0.04315 -0.04315 -0.26293 D26 -0.67780 0.00016 0.00000 -0.03517 -0.03516 -0.71296 D27 1.75080 -0.00012 0.00000 -0.04321 -0.04321 1.70759 D28 -1.11057 0.00017 0.00000 0.02162 0.02161 -1.08896 D29 -3.09969 0.00017 0.00000 0.02109 0.02108 -3.07861 D30 1.12626 0.00024 0.00000 0.02294 0.02294 1.14920 D31 0.96543 -0.00005 0.00000 -0.01080 -0.01080 0.95463 D32 3.07903 -0.00006 0.00000 -0.00958 -0.00958 3.06945 D33 -1.11165 -0.00006 0.00000 -0.01103 -0.01103 -1.12269 D34 -2.91104 0.00002 0.00000 -0.01529 -0.01528 -2.92632 D35 -0.79744 0.00002 0.00000 -0.01407 -0.01406 -0.81150 D36 1.29506 0.00001 0.00000 -0.01552 -0.01551 1.27955 D37 0.94252 0.00027 0.00000 -0.00242 -0.00242 0.94010 D38 -2.01498 0.00002 0.00000 -0.00111 -0.00111 -2.01609 Item Value Threshold Converged? Maximum Force 0.002829 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.077293 0.001800 NO RMS Displacement 0.027673 0.001200 NO Predicted change in Energy=-3.940332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340627 0.104963 -0.738712 2 1 0 2.454630 1.186910 -0.766022 3 1 0 3.238393 -0.333464 -0.307687 4 1 0 2.228865 -0.259375 -1.760434 5 6 0 1.129062 -0.252580 0.088564 6 1 0 1.262121 0.030157 1.134396 7 6 0 -0.172467 0.390979 -0.448604 8 1 0 -0.201938 0.217366 -1.527430 9 6 0 -1.407547 -0.184747 0.193216 10 1 0 -1.674318 0.314389 1.121955 11 1 0 -0.876236 -1.322423 0.682972 12 6 0 -2.557842 -0.543095 -0.702333 13 1 0 -2.241634 -1.221883 -1.495224 14 1 0 -3.366988 -1.015330 -0.148084 15 1 0 -2.960078 0.356296 -1.180672 16 8 0 0.956166 -1.658353 0.010374 17 8 0 0.019866 -2.033872 0.964309 18 1 0 -0.800103 2.698881 1.105694 19 8 0 -0.106980 1.816031 -0.390847 20 8 0 0.023772 2.220551 0.973170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088279 0.000000 3 H 1.088110 1.770845 0.000000 4 H 1.090481 1.769623 1.770624 0.000000 5 C 1.510004 2.135317 2.147751 2.151373 0.000000 6 H 2.162708 2.524232 2.473353 3.065691 1.091517 7 C 2.545901 2.763313 3.489791 2.812518 1.548127 8 H 2.664460 2.928670 3.691485 2.488046 2.145658 9 C 3.873142 4.209275 4.675230 4.128658 2.539673 10 H 4.430093 4.623199 5.157356 4.885920 3.041101 11 H 3.795633 4.414862 4.346219 4.091694 2.349278 12 C 4.941286 5.303004 5.813436 4.910462 3.781955 13 H 4.830109 5.328125 5.677168 4.580625 3.848315 14 H 5.846432 6.254834 6.642399 5.872369 4.566427 15 H 5.325033 5.493716 6.297532 5.257405 4.324669 16 O 2.363715 3.308128 2.658018 2.590882 1.418522 17 O 3.586200 4.392671 3.855941 3.930998 2.273818 18 H 4.471513 4.047551 5.244255 5.112789 3.669789 19 O 3.006584 2.664282 3.977281 3.411635 2.456987 20 O 3.574084 3.162638 4.300858 4.299426 2.849662 6 7 8 9 10 6 H 0.000000 7 C 2.166592 0.000000 8 H 3.043654 1.093104 0.000000 9 C 2.838860 1.506259 2.139115 0.000000 10 H 2.950189 2.174414 3.032584 1.087594 0.000000 11 H 2.570180 2.170599 2.776960 1.347760 1.873177 12 C 4.277184 2.574274 2.609477 1.501200 2.200891 13 H 4.556183 2.824569 2.496565 2.149926 3.087330 14 H 4.915937 3.503281 3.666017 2.155403 2.499256 15 H 4.826268 2.882343 2.783322 2.142580 2.637618 16 O 2.051365 2.384163 2.687818 2.791430 3.470845 17 O 2.415024 2.813044 3.365418 2.459950 2.899903 18 H 3.372785 2.852399 3.667296 3.084950 2.539748 19 O 2.718483 1.427724 1.963815 2.456769 2.645760 20 O 2.521375 2.325357 3.211962 2.905592 2.557167 11 12 13 14 15 11 H 0.000000 12 C 2.313919 0.000000 13 H 2.572734 1.090604 0.000000 14 H 2.643635 1.088538 1.767448 0.000000 15 H 3.260930 1.095220 1.762315 1.764418 0.000000 16 O 1.980640 3.754997 3.561356 4.373585 4.562276 17 O 1.178266 3.412432 3.438461 3.707509 4.381086 18 H 4.044178 4.107191 4.920892 4.685746 3.921819 19 O 3.405103 3.416024 3.873669 4.324718 3.300729 20 O 3.667001 4.136398 4.803685 4.819273 4.125269 16 17 18 19 20 16 O 0.000000 17 O 1.388403 0.000000 18 H 4.823867 4.805340 0.000000 19 O 3.655489 4.083416 1.870689 0.000000 20 O 4.103929 4.254435 0.961838 1.428732 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340599 0.111540 -0.723701 2 1 0 2.450027 1.194081 -0.745627 3 1 0 3.238411 -0.324963 -0.290824 4 1 0 2.234772 -0.248632 -1.747530 5 6 0 1.127080 -0.254981 0.096754 6 1 0 1.254454 0.023574 1.144415 7 6 0 -0.174925 0.385390 -0.443064 8 1 0 -0.199045 0.216554 -1.522781 9 6 0 -1.410222 -0.198568 0.190852 10 1 0 -1.683109 0.295188 1.120689 11 1 0 -0.876079 -1.336154 0.677726 12 6 0 -2.555127 -0.557803 -0.711226 13 1 0 -2.232604 -1.231612 -1.505819 14 1 0 -3.364573 -1.036037 -0.162588 15 1 0 -2.959214 0.342008 -1.187209 16 8 0 0.960611 -1.661117 0.011466 17 8 0 0.021891 -2.045001 0.959676 18 1 0 -0.819175 2.683479 1.118958 19 8 0 -0.115861 1.810434 -0.378580 20 8 0 0.007323 2.209315 0.987800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6237134 1.5510381 0.9844786 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.1637317781 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.1518637706 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003962 -0.002505 -0.001005 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817399523 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011397 -0.000036972 -0.000024085 2 1 0.000007341 0.000012386 -0.000009860 3 1 0.000011282 0.000007300 0.000009905 4 1 0.000013370 -0.000007134 -0.000011317 5 6 -0.000052749 0.000046490 0.000053835 6 1 0.000005172 0.000007106 -0.000017737 7 6 0.000019664 -0.000339998 0.000153755 8 1 0.000008746 0.000067272 -0.000040386 9 6 -0.000009474 0.000048434 -0.000055845 10 1 0.000094675 -0.000041042 0.000043228 11 1 -0.000037907 0.000107315 -0.000028491 12 6 0.000026150 -0.000077000 0.000000985 13 1 -0.000016937 -0.000014057 -0.000008690 14 1 -0.000020392 0.000007539 0.000004441 15 1 -0.000008448 0.000006921 -0.000031091 16 8 -0.000033042 -0.000034210 0.000014998 17 8 0.000042612 0.000025726 -0.000032508 18 1 -0.000036759 0.000010092 -0.000061248 19 8 0.000031041 0.000526377 0.000787107 20 8 -0.000032949 -0.000322543 -0.000746995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787107 RMS 0.000171737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867232 RMS 0.000117907 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22696 0.00056 0.00209 0.00246 0.00841 Eigenvalues --- 0.00997 0.01224 0.02301 0.03072 0.03629 Eigenvalues --- 0.04160 0.04366 0.04478 0.05534 0.05604 Eigenvalues --- 0.05655 0.06023 0.06814 0.07060 0.09708 Eigenvalues --- 0.11003 0.11837 0.12311 0.13170 0.14117 Eigenvalues --- 0.14496 0.14685 0.16380 0.17250 0.17647 Eigenvalues --- 0.18612 0.21132 0.22860 0.24729 0.25467 Eigenvalues --- 0.26947 0.28583 0.29632 0.29860 0.31117 Eigenvalues --- 0.31719 0.32744 0.32938 0.33058 0.33445 Eigenvalues --- 0.33525 0.33614 0.33909 0.33984 0.40344 Eigenvalues --- 0.46721 0.49028 0.62659 1.24969 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93091 -0.15862 -0.11266 -0.10456 -0.09302 D21 A18 A8 D25 D17 1 0.09090 0.07820 0.06587 -0.06117 -0.05495 RFO step: Lambda0=2.260441250D-07 Lambda=-6.52008386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01249325 RMS(Int)= 0.00004264 Iteration 2 RMS(Cart)= 0.00006761 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 0.00001 0.00000 0.00011 0.00011 2.05666 R2 2.05623 0.00001 0.00000 0.00002 0.00002 2.05625 R3 2.06071 0.00001 0.00000 0.00005 0.00005 2.06076 R4 2.85349 0.00003 0.00000 0.00017 0.00017 2.85366 R5 2.06267 -0.00001 0.00000 -0.00007 -0.00007 2.06260 R6 2.92554 -0.00011 0.00000 0.00039 0.00039 2.92593 R7 2.68062 -0.00009 0.00000 -0.00033 -0.00033 2.68029 R8 2.06567 0.00003 0.00000 0.00007 0.00007 2.06574 R9 2.84642 -0.00005 0.00000 -0.00008 -0.00008 2.84633 R10 2.69801 0.00021 0.00000 0.00100 0.00100 2.69901 R11 2.05525 0.00000 0.00000 -0.00018 -0.00018 2.05507 R12 2.83686 0.00005 0.00000 0.00018 0.00018 2.83704 R13 2.22660 0.00010 0.00000 -0.00042 -0.00042 2.22618 R14 2.06094 0.00001 0.00000 0.00008 0.00008 2.06102 R15 2.05704 0.00001 0.00000 0.00001 0.00001 2.05705 R16 2.06967 0.00002 0.00000 0.00007 0.00007 2.06973 R17 2.62370 -0.00008 0.00000 -0.00039 -0.00039 2.62331 R18 1.81761 0.00003 0.00000 0.00005 0.00005 1.81766 R19 2.69991 -0.00087 0.00000 -0.00246 -0.00246 2.69745 A1 1.90085 -0.00001 0.00000 -0.00018 -0.00018 1.90067 A2 1.89588 -0.00001 0.00000 0.00011 0.00011 1.89599 A3 1.91050 0.00001 0.00000 0.00006 0.00006 1.91056 A4 1.89767 -0.00001 0.00000 -0.00005 -0.00005 1.89762 A5 1.92791 0.00000 0.00000 0.00033 0.00033 1.92824 A6 1.93048 0.00001 0.00000 -0.00027 -0.00027 1.93021 A7 1.94528 -0.00003 0.00000 0.00026 0.00026 1.94554 A8 1.96711 0.00014 0.00000 -0.00045 -0.00045 1.96666 A9 1.87785 0.00007 0.00000 -0.00044 -0.00044 1.87741 A10 1.90420 -0.00002 0.00000 -0.00081 -0.00081 1.90339 A11 1.90115 0.00003 0.00000 0.00021 0.00021 1.90136 A12 1.86541 -0.00020 0.00000 0.00131 0.00131 1.86672 A13 1.87453 0.00004 0.00000 0.00052 0.00052 1.87506 A14 1.96342 -0.00016 0.00000 0.00143 0.00143 1.96485 A15 1.94156 0.00009 0.00000 -0.00171 -0.00171 1.93984 A16 1.91529 0.00005 0.00000 0.00029 0.00029 1.91558 A17 1.77184 -0.00004 0.00000 -0.00057 -0.00057 1.77127 A18 1.98436 0.00004 0.00000 -0.00009 -0.00009 1.98428 A19 1.97097 -0.00009 0.00000 0.00025 0.00025 1.97121 A20 2.05482 0.00007 0.00000 0.00013 0.00013 2.05495 A21 2.01642 0.00006 0.00000 0.00139 0.00138 2.01781 A22 1.93919 0.00002 0.00000 -0.00022 -0.00022 1.93897 A23 1.94915 0.00000 0.00000 -0.00009 -0.00009 1.94905 A24 1.92403 0.00002 0.00000 0.00050 0.00050 1.92454 A25 1.89198 -0.00001 0.00000 -0.00012 -0.00012 1.89186 A26 1.87556 -0.00002 0.00000 -0.00019 -0.00019 1.87537 A27 1.88140 -0.00001 0.00000 0.00011 0.00011 1.88151 A28 1.88847 -0.00036 0.00000 -0.00025 -0.00025 1.88822 A29 1.75739 -0.00009 0.00000 -0.00095 -0.00095 1.75644 A30 1.90225 -0.00013 0.00000 0.00020 0.00020 1.90246 A31 1.76599 -0.00012 0.00000 0.00015 0.00015 1.76614 D1 -1.13788 0.00000 0.00000 -0.00550 -0.00550 -1.14338 D2 1.01007 0.00005 0.00000 -0.00670 -0.00670 1.00337 D3 3.06213 -0.00006 0.00000 -0.00563 -0.00563 3.05649 D4 0.95506 0.00000 0.00000 -0.00548 -0.00548 0.94958 D5 3.10301 0.00005 0.00000 -0.00668 -0.00668 3.09633 D6 -1.12812 -0.00007 0.00000 -0.00562 -0.00562 -1.13373 D7 3.05691 0.00000 0.00000 -0.00550 -0.00550 3.05140 D8 -1.07833 0.00005 0.00000 -0.00670 -0.00670 -1.08503 D9 0.97373 -0.00007 0.00000 -0.00564 -0.00564 0.96809 D10 0.82559 -0.00003 0.00000 -0.01223 -0.01223 0.81336 D11 2.93492 -0.00004 0.00000 -0.01065 -0.01065 2.92427 D12 -1.09890 -0.00004 0.00000 -0.01103 -0.01103 -1.10993 D13 2.99629 0.00002 0.00000 -0.01282 -0.01282 2.98347 D14 -1.17757 0.00001 0.00000 -0.01123 -0.01123 -1.18880 D15 1.07179 0.00000 0.00000 -0.01161 -0.01161 1.06018 D16 -1.23379 -0.00007 0.00000 -0.01227 -0.01227 -1.24606 D17 0.87554 -0.00008 0.00000 -0.01068 -0.01068 0.86485 D18 3.12490 -0.00008 0.00000 -0.01106 -0.01106 3.11383 D19 2.93971 0.00003 0.00000 0.00059 0.00059 2.94029 D20 0.82860 0.00001 0.00000 0.00041 0.00041 0.82901 D21 -1.22651 0.00013 0.00000 0.00053 0.00053 -1.22598 D22 1.51393 -0.00002 0.00000 0.01397 0.01397 1.52790 D23 -2.34871 0.00005 0.00000 0.01677 0.01677 -2.33193 D24 -2.68348 -0.00004 0.00000 0.01575 0.01575 -2.66772 D25 -0.26293 0.00003 0.00000 0.01855 0.01855 -0.24437 D26 -0.71296 -0.00005 0.00000 0.01518 0.01518 -0.69777 D27 1.70759 0.00002 0.00000 0.01798 0.01798 1.72558 D28 -1.08896 0.00003 0.00000 -0.00482 -0.00482 -1.09377 D29 -3.07861 -0.00003 0.00000 -0.00445 -0.00445 -3.08305 D30 1.14920 -0.00007 0.00000 -0.00441 -0.00441 1.14479 D31 0.95463 0.00001 0.00000 0.00485 0.00485 0.95948 D32 3.06945 0.00001 0.00000 0.00449 0.00449 3.07394 D33 -1.12269 0.00001 0.00000 0.00490 0.00490 -1.11779 D34 -2.92632 0.00002 0.00000 0.00725 0.00725 -2.91907 D35 -0.81150 0.00002 0.00000 0.00688 0.00688 -0.80462 D36 1.27955 0.00002 0.00000 0.00730 0.00730 1.28684 D37 0.94010 -0.00010 0.00000 0.00264 0.00264 0.94274 D38 -2.01609 -0.00002 0.00000 -0.00062 -0.00062 -2.01671 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.035937 0.001800 NO RMS Displacement 0.012484 0.001200 NO Predicted change in Energy=-3.158309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337421 0.099290 -0.746968 2 1 0 2.452445 1.180945 -0.782599 3 1 0 3.236559 -0.336784 -0.316386 4 1 0 2.221227 -0.272467 -1.765547 5 6 0 1.128531 -0.251032 0.087441 6 1 0 1.267714 0.034031 1.131804 7 6 0 -0.172618 0.397996 -0.444645 8 1 0 -0.202527 0.233654 -1.524947 9 6 0 -1.409302 -0.179300 0.192557 10 1 0 -1.683498 0.322862 1.117383 11 1 0 -0.878229 -1.312940 0.690627 12 6 0 -2.551801 -0.549415 -0.708332 13 1 0 -2.227749 -1.235959 -1.491376 14 1 0 -3.364249 -1.017678 -0.155534 15 1 0 -2.952264 0.343771 -1.199689 16 8 0 0.950012 -1.656166 0.013636 17 8 0 0.016640 -2.025317 0.972612 18 1 0 -0.800257 2.696642 1.123280 19 8 0 -0.103218 1.822888 -0.375532 20 8 0 0.022536 2.216381 0.990816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088337 0.000000 3 H 1.088122 1.770788 0.000000 4 H 1.090508 1.769761 1.770622 0.000000 5 C 1.510093 2.135481 2.148072 2.151280 0.000000 6 H 2.162942 2.526646 2.472066 3.065578 1.091479 7 C 2.545766 2.760105 3.489820 2.815101 1.548335 8 H 2.659820 2.915016 3.689625 2.487695 2.146260 9 C 3.872758 4.208834 4.676307 4.125965 2.541021 10 H 4.437745 4.631659 5.166991 4.890048 3.049203 11 H 3.794928 4.413983 4.347234 4.089254 2.349163 12 C 4.932221 5.295483 5.805510 4.896549 3.777186 13 H 4.814334 5.314885 5.661076 4.560359 3.837624 14 H 5.840074 6.249887 6.637783 5.860462 4.564193 15 H 5.314650 5.485044 6.288475 5.240701 4.320114 16 O 2.363271 3.307642 2.660448 2.587682 1.418350 17 O 3.585657 4.392497 3.857531 3.928129 2.273305 18 H 4.482086 4.063224 5.250733 5.127406 3.671780 19 O 3.010893 2.666310 3.977662 3.424280 2.456154 20 O 3.586176 3.181444 4.307827 4.315801 2.850866 6 7 8 9 10 6 H 0.000000 7 C 2.166153 0.000000 8 H 3.042989 1.093140 0.000000 9 C 2.845015 1.506214 2.139312 0.000000 10 H 2.965347 2.174473 3.030370 1.087499 0.000000 11 H 2.571777 2.171181 2.785192 1.347313 1.872545 12 C 4.279627 2.574418 2.607517 1.501296 2.201829 13 H 4.551067 2.826485 2.502482 2.149887 3.087353 14 H 4.921221 3.503459 3.665735 2.155427 2.498457 15 H 4.831150 2.880879 2.771096 2.143055 2.641784 16 O 2.051341 2.385351 2.695738 2.789177 3.474217 17 O 2.414838 2.813695 3.374728 2.459589 2.902650 18 H 3.371361 2.852384 3.665611 3.083541 2.532782 19 O 2.711370 1.428255 1.963844 2.457099 2.641242 20 O 2.516544 2.324899 3.211062 2.902871 2.551859 11 12 13 14 15 11 H 0.000000 12 C 2.311039 0.000000 13 H 2.566762 1.090646 0.000000 14 H 2.642625 1.088544 1.767414 0.000000 15 H 3.258774 1.095255 1.762257 1.764521 0.000000 16 O 1.979542 3.742837 3.541158 4.364532 4.549689 17 O 1.178044 3.405988 3.425143 3.703845 4.375599 18 H 4.033611 4.118204 4.933509 4.691013 3.945038 19 O 3.401581 3.425513 3.887838 4.330305 3.314224 20 O 3.654804 4.142939 4.810791 4.821159 4.141789 16 17 18 19 20 16 O 0.000000 17 O 1.388197 0.000000 18 H 4.820964 4.794468 0.000000 19 O 3.655758 4.079282 1.869692 0.000000 20 O 4.100208 4.241741 0.961866 1.427430 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339675 0.081179 -0.733384 2 1 0 2.459230 1.162342 -0.769059 3 1 0 3.234733 -0.358226 -0.297719 4 1 0 2.227451 -0.290753 -1.752344 5 6 0 1.124930 -0.263762 0.094743 6 1 0 1.259655 0.021401 1.139662 7 6 0 -0.170731 0.390144 -0.444712 8 1 0 -0.195506 0.225241 -1.525059 9 6 0 -1.413121 -0.181782 0.186199 10 1 0 -1.690253 0.322061 1.109234 11 1 0 -0.889283 -1.317228 0.687804 12 6 0 -2.552250 -0.547880 -0.720579 13 1 0 -2.226764 -1.236214 -1.501453 14 1 0 -3.369524 -1.012530 -0.171861 15 1 0 -2.946483 0.346595 -1.214623 16 8 0 0.941169 -1.668214 0.020840 17 8 0 0.001194 -2.033011 0.975020 18 1 0 -0.797532 2.692282 1.118419 19 8 0 -0.095981 1.814790 -0.376099 20 8 0 0.024024 2.208639 0.990663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6220526 1.5498742 0.9870536 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2190328676 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2071686719 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001745 0.000649 0.004418 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817401242 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000935 0.000006809 0.000003124 2 1 0.000001444 -0.000000243 0.000001956 3 1 -0.000001981 0.000001065 -0.000000591 4 1 -0.000000605 0.000003371 0.000000588 5 6 -0.000001494 0.000003218 0.000005348 6 1 -0.000001354 -0.000003098 -0.000000297 7 6 0.000016140 -0.000023927 0.000001201 8 1 0.000000775 -0.000007560 0.000005261 9 6 0.000015436 -0.000022984 0.000005410 10 1 0.000000138 0.000007420 -0.000005026 11 1 -0.000020272 0.000014473 -0.000000344 12 6 -0.000007438 0.000007988 -0.000000030 13 1 0.000002615 0.000000643 -0.000000625 14 1 0.000002576 -0.000003602 -0.000001531 15 1 0.000000913 -0.000001043 0.000003143 16 8 0.000036080 0.000010105 -0.000032851 17 8 -0.000021564 -0.000019695 0.000027740 18 1 0.000001332 0.000002772 -0.000011932 19 8 -0.000014704 0.000082837 0.000120236 20 8 -0.000008971 -0.000058548 -0.000120779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120779 RMS 0.000027868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143305 RMS 0.000018324 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22673 0.00097 0.00209 0.00248 0.00848 Eigenvalues --- 0.01000 0.01218 0.02305 0.03075 0.03627 Eigenvalues --- 0.04168 0.04366 0.04478 0.05532 0.05603 Eigenvalues --- 0.05655 0.06021 0.06813 0.07060 0.09698 Eigenvalues --- 0.11003 0.11837 0.12311 0.13170 0.14117 Eigenvalues --- 0.14496 0.14687 0.16379 0.17276 0.17648 Eigenvalues --- 0.18612 0.21142 0.22866 0.24733 0.25470 Eigenvalues --- 0.27001 0.28583 0.29650 0.29869 0.31125 Eigenvalues --- 0.31724 0.32754 0.32940 0.33061 0.33446 Eigenvalues --- 0.33526 0.33621 0.33910 0.33987 0.40393 Eigenvalues --- 0.46744 0.49031 0.62663 1.25010 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93100 -0.15822 -0.11250 -0.10435 -0.09293 D21 A18 A8 D25 D17 1 0.09072 0.07821 0.06576 -0.06060 -0.05541 RFO step: Lambda0=2.899696996D-09 Lambda=-3.78799902D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354303 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000527 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 2.05666 0.00000 0.00000 -0.00002 -0.00002 2.05664 R2 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R3 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R4 2.85366 0.00000 0.00000 -0.00001 -0.00001 2.85365 R5 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R6 2.92593 -0.00001 0.00000 -0.00023 -0.00023 2.92570 R7 2.68029 0.00000 0.00000 0.00013 0.00013 2.68042 R8 2.06574 0.00000 0.00000 -0.00003 -0.00003 2.06570 R9 2.84633 -0.00001 0.00000 -0.00011 -0.00011 2.84622 R10 2.69901 0.00003 0.00000 0.00020 0.00020 2.69921 R11 2.05507 0.00000 0.00000 0.00004 0.00004 2.05512 R12 2.83704 0.00000 0.00000 -0.00006 -0.00006 2.83698 R13 2.22618 0.00002 0.00000 -0.00008 -0.00008 2.22610 R14 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R15 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R17 2.62331 0.00005 0.00000 0.00026 0.00026 2.62357 R18 1.81766 0.00000 0.00000 -0.00002 -0.00002 1.81764 R19 2.69745 -0.00014 0.00000 -0.00058 -0.00058 2.69687 A1 1.90067 0.00000 0.00000 0.00003 0.00003 1.90069 A2 1.89599 0.00000 0.00000 -0.00003 -0.00003 1.89595 A3 1.91056 0.00000 0.00000 0.00004 0.00004 1.91059 A4 1.89762 0.00000 0.00000 0.00001 0.00001 1.89763 A5 1.92824 0.00000 0.00000 -0.00011 -0.00011 1.92813 A6 1.93021 0.00000 0.00000 0.00007 0.00007 1.93028 A7 1.94554 -0.00001 0.00000 -0.00005 -0.00005 1.94549 A8 1.96666 0.00001 0.00000 0.00016 0.00016 1.96682 A9 1.87741 0.00001 0.00000 0.00001 0.00001 1.87742 A10 1.90339 0.00000 0.00000 0.00030 0.00030 1.90370 A11 1.90136 0.00000 0.00000 -0.00004 -0.00004 1.90132 A12 1.86672 -0.00002 0.00000 -0.00041 -0.00041 1.86631 A13 1.87506 0.00000 0.00000 -0.00003 -0.00003 1.87503 A14 1.96485 -0.00002 0.00000 -0.00034 -0.00034 1.96451 A15 1.93984 0.00002 0.00000 0.00047 0.00047 1.94031 A16 1.91558 0.00001 0.00000 0.00011 0.00011 1.91570 A17 1.77127 0.00000 0.00000 0.00011 0.00011 1.77138 A18 1.98428 0.00000 0.00000 -0.00027 -0.00027 1.98400 A19 1.97121 0.00000 0.00000 -0.00025 -0.00025 1.97096 A20 2.05495 0.00000 0.00000 0.00015 0.00015 2.05510 A21 2.01781 0.00000 0.00000 -0.00012 -0.00012 2.01769 A22 1.93897 0.00000 0.00000 0.00009 0.00009 1.93905 A23 1.94905 0.00000 0.00000 0.00002 0.00002 1.94908 A24 1.92454 0.00000 0.00000 -0.00012 -0.00012 1.92442 A25 1.89186 0.00000 0.00000 0.00004 0.00004 1.89190 A26 1.87537 0.00000 0.00000 0.00000 0.00000 1.87537 A27 1.88151 0.00000 0.00000 -0.00003 -0.00003 1.88148 A28 1.88822 -0.00001 0.00000 0.00005 0.00005 1.88827 A29 1.75644 0.00001 0.00000 0.00026 0.00026 1.75670 A30 1.90246 -0.00003 0.00000 -0.00015 -0.00015 1.90231 A31 1.76614 -0.00002 0.00000 0.00005 0.00005 1.76619 D1 -1.14338 0.00000 0.00000 0.00120 0.00120 -1.14218 D2 1.00337 0.00001 0.00000 0.00168 0.00168 1.00505 D3 3.05649 -0.00001 0.00000 0.00127 0.00127 3.05777 D4 0.94958 0.00000 0.00000 0.00119 0.00119 0.95077 D5 3.09633 0.00001 0.00000 0.00167 0.00167 3.09800 D6 -1.13373 -0.00001 0.00000 0.00127 0.00127 -1.13247 D7 3.05140 0.00000 0.00000 0.00118 0.00118 3.05258 D8 -1.08503 0.00001 0.00000 0.00165 0.00165 -1.08338 D9 0.96809 -0.00001 0.00000 0.00125 0.00125 0.96934 D10 0.81336 0.00001 0.00000 0.00305 0.00305 0.81640 D11 2.92427 0.00000 0.00000 0.00296 0.00296 2.92723 D12 -1.10993 0.00000 0.00000 0.00271 0.00271 -1.10723 D13 2.98347 0.00001 0.00000 0.00332 0.00332 2.98679 D14 -1.18880 0.00001 0.00000 0.00323 0.00323 -1.18557 D15 1.06018 0.00000 0.00000 0.00298 0.00298 1.06316 D16 -1.24606 0.00000 0.00000 0.00320 0.00320 -1.24286 D17 0.86485 0.00000 0.00000 0.00312 0.00312 0.86797 D18 3.11383 -0.00001 0.00000 0.00286 0.00286 3.11670 D19 2.94029 0.00000 0.00000 -0.00005 -0.00005 2.94024 D20 0.82901 0.00000 0.00000 0.00003 0.00003 0.82903 D21 -1.22598 0.00001 0.00000 -0.00009 -0.00009 -1.22606 D22 1.52790 0.00000 0.00000 -0.00459 -0.00459 1.52331 D23 -2.33193 0.00000 0.00000 -0.00494 -0.00494 -2.33687 D24 -2.66772 0.00000 0.00000 -0.00477 -0.00477 -2.67249 D25 -0.24437 -0.00001 0.00000 -0.00511 -0.00511 -0.24949 D26 -0.69777 0.00000 0.00000 -0.00471 -0.00471 -0.70249 D27 1.72558 -0.00001 0.00000 -0.00506 -0.00506 1.72052 D28 -1.09377 0.00001 0.00000 0.00126 0.00126 -1.09251 D29 -3.08305 0.00000 0.00000 0.00105 0.00105 -3.08200 D30 1.14479 -0.00001 0.00000 0.00098 0.00098 1.14577 D31 0.95948 0.00000 0.00000 -0.00052 -0.00052 0.95896 D32 3.07394 0.00000 0.00000 -0.00039 -0.00039 3.07354 D33 -1.11779 0.00000 0.00000 -0.00049 -0.00049 -1.11828 D34 -2.91907 -0.00001 0.00000 -0.00092 -0.00092 -2.91999 D35 -0.80462 -0.00001 0.00000 -0.00079 -0.00079 -0.80541 D36 1.28684 -0.00001 0.00000 -0.00090 -0.00090 1.28595 D37 0.94274 -0.00001 0.00000 -0.00081 -0.00081 0.94193 D38 -2.01671 -0.00001 0.00000 -0.00123 -0.00123 -2.01794 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009965 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-1.879501D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338410 0.100912 -0.744627 2 1 0 2.453053 1.182664 -0.778169 3 1 0 3.237181 -0.335614 -0.313737 4 1 0 2.223604 -0.269018 -1.764023 5 6 0 1.128728 -0.251442 0.087764 6 1 0 1.266178 0.032882 1.132560 7 6 0 -0.172508 0.395938 -0.445761 8 1 0 -0.202196 0.229363 -1.525710 9 6 0 -1.408710 -0.180904 0.192642 10 1 0 -1.680350 0.320109 1.118870 11 1 0 -0.877585 -1.315762 0.688234 12 6 0 -2.553601 -0.547560 -0.706569 13 1 0 -2.232147 -1.232549 -1.492032 14 1 0 -3.365397 -1.016162 -0.153100 15 1 0 -2.954068 0.347331 -1.194812 16 8 0 0.951873 -1.656781 0.012568 17 8 0 0.017511 -2.027860 0.970031 18 1 0 -0.800372 2.697695 1.118007 19 8 0 -0.104455 1.821131 -0.379391 20 8 0 0.022224 2.217030 0.985854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088327 0.000000 3 H 1.088122 1.770796 0.000000 4 H 1.090504 1.769728 1.770622 0.000000 5 C 1.510086 2.135494 2.147990 2.151320 0.000000 6 H 2.162901 2.526174 2.472330 3.065617 1.091481 7 C 2.545795 2.760979 3.489781 2.814487 1.548213 8 H 2.661066 2.918552 3.690175 2.487907 2.146120 9 C 3.872829 4.208920 4.675966 4.126744 2.540584 10 H 4.435211 4.629015 5.163762 4.888661 3.046435 11 H 3.795086 4.414252 4.346945 4.089818 2.349177 12 C 4.934951 5.297678 5.807959 4.900764 3.778650 13 H 4.819412 5.319206 5.666253 4.566847 3.841069 14 H 5.842189 6.251392 6.639501 5.864318 4.565081 15 H 5.317304 5.487106 6.290808 5.245205 4.321198 16 O 2.363327 3.307757 2.659810 2.588332 1.418419 17 O 3.585847 4.392668 3.857205 3.928795 2.273513 18 H 4.479357 4.059012 5.249065 5.123663 3.671544 19 O 3.010007 2.665992 3.977737 3.421373 2.456528 20 O 3.582909 3.176574 4.305912 4.311419 2.850310 6 7 8 9 10 6 H 0.000000 7 C 2.166270 0.000000 8 H 3.043211 1.093123 0.000000 9 C 2.843269 1.506155 2.139330 0.000000 10 H 2.960526 2.174260 3.031003 1.087520 0.000000 11 H 2.571378 2.170943 2.783005 1.347445 1.872418 12 C 4.279021 2.574454 2.608392 1.501264 2.201737 13 H 4.552811 2.826440 2.501804 2.149915 3.087400 14 H 4.919848 3.503458 3.666229 2.155415 2.498582 15 H 4.829702 2.881062 2.774205 2.142940 2.641255 16 O 2.051374 2.384943 2.693644 2.789802 3.472837 17 O 2.415004 2.813427 3.372248 2.459611 2.901352 18 H 3.372250 2.852661 3.666022 3.084268 2.535208 19 O 2.713387 1.428360 1.964008 2.456918 2.642214 20 O 2.517826 2.324612 3.210785 2.902903 2.552403 11 12 13 14 15 11 H 0.000000 12 C 2.311847 0.000000 13 H 2.568137 1.090640 0.000000 14 H 2.643257 1.088544 1.767433 0.000000 15 H 3.259375 1.095256 1.762252 1.764503 0.000000 16 O 1.979832 3.746448 3.547080 4.367683 4.553088 17 O 1.178003 3.407770 3.428592 3.705269 4.377027 18 H 4.037140 4.115164 4.930427 4.689115 3.938496 19 O 3.402594 3.422873 3.884586 4.328415 3.310180 20 O 3.657711 4.140305 4.808503 4.819411 4.136350 16 17 18 19 20 16 O 0.000000 17 O 1.388333 0.000000 18 H 4.822222 4.798094 0.000000 19 O 3.655863 4.080508 1.869456 0.000000 20 O 4.100969 4.244922 0.961856 1.427122 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340047 0.092464 -0.730531 2 1 0 2.455420 1.174182 -0.762625 3 1 0 3.236376 -0.344872 -0.295398 4 1 0 2.230264 -0.276597 -1.750796 5 6 0 1.125941 -0.259919 0.095382 6 1 0 1.258193 0.023503 1.141094 7 6 0 -0.172214 0.388562 -0.444275 8 1 0 -0.196464 0.222861 -1.524494 9 6 0 -1.411964 -0.188141 0.187339 10 1 0 -1.688077 0.312278 1.112564 11 1 0 -0.883967 -1.323669 0.684736 12 6 0 -2.552430 -0.553486 -0.718007 13 1 0 -2.227318 -1.238019 -1.502362 14 1 0 -3.367288 -1.022104 -0.169070 15 1 0 -2.949932 0.342002 -1.207579 16 8 0 0.948745 -1.665106 0.018163 17 8 0 0.009307 -2.036457 0.970540 18 1 0 -0.806876 2.689405 1.118095 19 8 0 -0.103764 1.813667 -0.376422 20 8 0 0.016136 2.208416 0.989767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6226459 1.5502666 0.9863367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2171239430 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2052593564 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000519 -0.000146 -0.001840 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817401823 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000745 0.000001772 0.000000882 2 1 -0.000000850 0.000001529 0.000000538 3 1 0.000000107 0.000002145 0.000000716 4 1 0.000000553 0.000001503 0.000000671 5 6 -0.000001497 -0.000004114 0.000000590 6 1 0.000000205 0.000001938 0.000000015 7 6 -0.000000382 0.000008122 -0.000003014 8 1 -0.000000511 0.000000505 -0.000000523 9 6 -0.000002489 -0.000000584 -0.000000104 10 1 0.000000048 -0.000000760 -0.000000224 11 1 0.000005493 -0.000003547 0.000000053 12 6 0.000001275 -0.000002303 -0.000001359 13 1 0.000001043 -0.000000616 -0.000000341 14 1 0.000000450 -0.000001802 -0.000001179 15 1 -0.000000078 -0.000001583 0.000000050 16 8 -0.000004678 0.000000551 0.000006311 17 8 0.000005591 0.000006014 -0.000008888 18 1 -0.000002242 0.000001000 0.000003441 19 8 -0.000001344 -0.000027850 -0.000046460 20 8 0.000000050 0.000018078 0.000048825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048825 RMS 0.000010046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054618 RMS 0.000006284 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22654 0.00088 0.00208 0.00248 0.00842 Eigenvalues --- 0.01004 0.01207 0.02311 0.03079 0.03626 Eigenvalues --- 0.04172 0.04367 0.04478 0.05531 0.05603 Eigenvalues --- 0.05655 0.06019 0.06812 0.07060 0.09687 Eigenvalues --- 0.11003 0.11838 0.12311 0.13169 0.14117 Eigenvalues --- 0.14496 0.14688 0.16380 0.17314 0.17651 Eigenvalues --- 0.18612 0.21151 0.22872 0.24736 0.25475 Eigenvalues --- 0.27059 0.28583 0.29668 0.29879 0.31131 Eigenvalues --- 0.31728 0.32764 0.32942 0.33065 0.33446 Eigenvalues --- 0.33526 0.33625 0.33910 0.33989 0.40450 Eigenvalues --- 0.46768 0.49030 0.62666 1.25044 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93107 0.15786 0.11240 0.10425 0.09283 D21 A18 A8 D25 D26 1 -0.09055 -0.07829 -0.06568 0.06037 -0.05559 RFO step: Lambda0=6.264208596D-11 Lambda=-1.42536063D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013700 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R2 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R3 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R4 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R5 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R6 2.92570 0.00000 0.00000 0.00001 0.00001 2.92571 R7 2.68042 0.00000 0.00000 -0.00002 -0.00002 2.68040 R8 2.06570 0.00000 0.00000 0.00001 0.00001 2.06571 R9 2.84622 0.00000 0.00000 0.00001 0.00001 2.84623 R10 2.69921 -0.00001 0.00000 -0.00005 -0.00005 2.69916 R11 2.05512 0.00000 0.00000 0.00000 0.00000 2.05511 R12 2.83698 0.00000 0.00000 0.00000 0.00000 2.83698 R13 2.22610 -0.00001 0.00000 0.00000 0.00000 2.22610 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R17 2.62357 -0.00001 0.00000 -0.00005 -0.00005 2.62352 R18 1.81764 0.00000 0.00000 0.00000 0.00000 1.81765 R19 2.69687 0.00005 0.00000 0.00021 0.00021 2.69708 A1 1.90069 0.00000 0.00000 0.00000 0.00000 1.90070 A2 1.89595 0.00000 0.00000 0.00000 0.00000 1.89596 A3 1.91059 0.00000 0.00000 0.00000 0.00000 1.91060 A4 1.89763 0.00000 0.00000 0.00000 0.00000 1.89762 A5 1.92813 0.00000 0.00000 0.00000 0.00000 1.92814 A6 1.93028 0.00000 0.00000 -0.00001 -0.00001 1.93027 A7 1.94549 0.00000 0.00000 0.00000 0.00000 1.94548 A8 1.96682 0.00000 0.00000 -0.00001 -0.00001 1.96681 A9 1.87742 0.00000 0.00000 -0.00001 -0.00001 1.87741 A10 1.90370 0.00000 0.00000 -0.00002 -0.00002 1.90367 A11 1.90132 0.00000 0.00000 0.00002 0.00002 1.90134 A12 1.86631 0.00000 0.00000 0.00003 0.00003 1.86634 A13 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A14 1.96451 0.00000 0.00000 0.00001 0.00001 1.96452 A15 1.94031 0.00000 0.00000 -0.00003 -0.00003 1.94028 A16 1.91570 0.00000 0.00000 -0.00001 -0.00001 1.91569 A17 1.77138 0.00000 0.00000 -0.00001 -0.00001 1.77137 A18 1.98400 0.00000 0.00000 0.00003 0.00003 1.98403 A19 1.97096 0.00000 0.00000 -0.00001 -0.00001 1.97095 A20 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 A21 2.01769 0.00000 0.00000 0.00001 0.00001 2.01770 A22 1.93905 0.00000 0.00000 0.00000 0.00000 1.93905 A23 1.94908 0.00000 0.00000 0.00000 0.00000 1.94908 A24 1.92442 0.00000 0.00000 0.00000 0.00000 1.92442 A25 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A26 1.87537 0.00000 0.00000 0.00000 0.00000 1.87538 A27 1.88148 0.00000 0.00000 -0.00001 -0.00001 1.88147 A28 1.88827 0.00000 0.00000 0.00000 0.00000 1.88828 A29 1.75670 0.00000 0.00000 0.00000 0.00000 1.75670 A30 1.90231 0.00001 0.00000 0.00001 0.00001 1.90232 A31 1.76619 0.00001 0.00000 -0.00005 -0.00005 1.76614 D1 -1.14218 0.00000 0.00000 -0.00006 -0.00006 -1.14224 D2 1.00505 0.00000 0.00000 -0.00011 -0.00011 1.00495 D3 3.05777 0.00000 0.00000 -0.00008 -0.00008 3.05769 D4 0.95077 0.00000 0.00000 -0.00006 -0.00006 0.95071 D5 3.09800 0.00000 0.00000 -0.00010 -0.00010 3.09790 D6 -1.13247 0.00000 0.00000 -0.00007 -0.00007 -1.13254 D7 3.05258 0.00000 0.00000 -0.00007 -0.00007 3.05251 D8 -1.08338 0.00000 0.00000 -0.00011 -0.00011 -1.08348 D9 0.96934 0.00000 0.00000 -0.00008 -0.00008 0.96926 D10 0.81640 0.00000 0.00000 -0.00012 -0.00012 0.81628 D11 2.92723 0.00000 0.00000 -0.00012 -0.00012 2.92711 D12 -1.10723 0.00000 0.00000 -0.00010 -0.00010 -1.10732 D13 2.98679 0.00000 0.00000 -0.00015 -0.00015 2.98664 D14 -1.18557 0.00000 0.00000 -0.00015 -0.00015 -1.18572 D15 1.06316 0.00000 0.00000 -0.00013 -0.00013 1.06303 D16 -1.24286 0.00000 0.00000 -0.00013 -0.00013 -1.24298 D17 0.86797 0.00000 0.00000 -0.00013 -0.00013 0.86785 D18 3.11670 0.00000 0.00000 -0.00010 -0.00010 3.11660 D19 2.94024 0.00000 0.00000 0.00003 0.00003 2.94027 D20 0.82903 0.00000 0.00000 0.00002 0.00002 0.82906 D21 -1.22606 0.00000 0.00000 0.00003 0.00003 -1.22604 D22 1.52331 0.00000 0.00000 0.00016 0.00016 1.52347 D23 -2.33687 0.00000 0.00000 0.00015 0.00015 -2.33672 D24 -2.67249 0.00000 0.00000 0.00016 0.00016 -2.67233 D25 -0.24949 0.00000 0.00000 0.00016 0.00016 -0.24933 D26 -0.70249 0.00000 0.00000 0.00016 0.00016 -0.70233 D27 1.72052 0.00000 0.00000 0.00016 0.00016 1.72068 D28 -1.09251 0.00000 0.00000 -0.00020 -0.00020 -1.09271 D29 -3.08200 0.00000 0.00000 -0.00019 -0.00019 -3.08219 D30 1.14577 0.00000 0.00000 -0.00019 -0.00019 1.14558 D31 0.95896 0.00000 0.00000 -0.00005 -0.00005 0.95892 D32 3.07354 0.00000 0.00000 -0.00004 -0.00004 3.07350 D33 -1.11828 0.00000 0.00000 -0.00005 -0.00005 -1.11833 D34 -2.91999 0.00000 0.00000 -0.00006 -0.00006 -2.92006 D35 -0.80541 0.00000 0.00000 -0.00006 -0.00006 -0.80547 D36 1.28595 0.00000 0.00000 -0.00007 -0.00007 1.28588 D37 0.94193 0.00000 0.00000 0.00002 0.00002 0.94195 D38 -2.01794 0.00000 0.00000 -0.00021 -0.00021 -2.01815 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-7.095482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5101 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5482 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4184 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5062 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4284 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5013 -DE/DX = 0.0 ! ! R13 R(11,17) 1.178 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0953 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3883 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4271 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.9018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6302 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.469 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.474 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5968 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4681 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.6907 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.5682 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0737 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9377 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.9314 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.4313 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.5583 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.1716 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7613 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.4929 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.6751 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.9277 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.7483 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.6051 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.0995 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.674 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.2611 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.3978 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4509 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.8009 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1902 -DE/DX = 0.0 ! ! A29 A(11,17,16) 100.6514 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9944 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.1952 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.442 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 57.5852 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 175.1972 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.4752 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 177.5025 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -64.8855 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.8999 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.0728 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 55.5391 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 46.7765 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 167.7182 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -63.4394 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 171.1304 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -67.9279 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 60.9144 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -71.2105 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 49.7312 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 178.5736 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.4633 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.5001 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.2483 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 87.2791 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -133.8928 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -153.1225 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -14.2945 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -40.2497 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 98.5784 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -62.5962 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -176.5855 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 65.6477 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 54.9445 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 176.101 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -64.0728 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -167.3033 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -46.1468 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 73.6793 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 53.9689 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -115.6192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338410 0.100912 -0.744627 2 1 0 2.453053 1.182664 -0.778169 3 1 0 3.237181 -0.335614 -0.313737 4 1 0 2.223604 -0.269018 -1.764023 5 6 0 1.128728 -0.251442 0.087764 6 1 0 1.266178 0.032882 1.132560 7 6 0 -0.172508 0.395938 -0.445761 8 1 0 -0.202196 0.229363 -1.525710 9 6 0 -1.408710 -0.180904 0.192642 10 1 0 -1.680350 0.320109 1.118870 11 1 0 -0.877585 -1.315762 0.688234 12 6 0 -2.553601 -0.547560 -0.706569 13 1 0 -2.232147 -1.232549 -1.492032 14 1 0 -3.365397 -1.016162 -0.153100 15 1 0 -2.954068 0.347331 -1.194812 16 8 0 0.951873 -1.656781 0.012568 17 8 0 0.017511 -2.027860 0.970031 18 1 0 -0.800372 2.697695 1.118007 19 8 0 -0.104455 1.821131 -0.379391 20 8 0 0.022224 2.217030 0.985854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088327 0.000000 3 H 1.088122 1.770796 0.000000 4 H 1.090504 1.769728 1.770622 0.000000 5 C 1.510086 2.135494 2.147990 2.151320 0.000000 6 H 2.162901 2.526174 2.472330 3.065617 1.091481 7 C 2.545795 2.760979 3.489781 2.814487 1.548213 8 H 2.661066 2.918552 3.690175 2.487907 2.146120 9 C 3.872829 4.208920 4.675966 4.126744 2.540584 10 H 4.435211 4.629015 5.163762 4.888661 3.046435 11 H 3.795086 4.414252 4.346945 4.089818 2.349177 12 C 4.934951 5.297678 5.807959 4.900764 3.778650 13 H 4.819412 5.319206 5.666253 4.566847 3.841069 14 H 5.842189 6.251392 6.639501 5.864318 4.565081 15 H 5.317304 5.487106 6.290808 5.245205 4.321198 16 O 2.363327 3.307757 2.659810 2.588332 1.418419 17 O 3.585847 4.392668 3.857205 3.928795 2.273513 18 H 4.479357 4.059012 5.249065 5.123663 3.671544 19 O 3.010007 2.665992 3.977737 3.421373 2.456528 20 O 3.582909 3.176574 4.305912 4.311419 2.850310 6 7 8 9 10 6 H 0.000000 7 C 2.166270 0.000000 8 H 3.043211 1.093123 0.000000 9 C 2.843269 1.506155 2.139330 0.000000 10 H 2.960526 2.174260 3.031003 1.087520 0.000000 11 H 2.571378 2.170943 2.783005 1.347445 1.872418 12 C 4.279021 2.574454 2.608392 1.501264 2.201737 13 H 4.552811 2.826440 2.501804 2.149915 3.087400 14 H 4.919848 3.503458 3.666229 2.155415 2.498582 15 H 4.829702 2.881062 2.774205 2.142940 2.641255 16 O 2.051374 2.384943 2.693644 2.789802 3.472837 17 O 2.415004 2.813427 3.372248 2.459611 2.901352 18 H 3.372250 2.852661 3.666022 3.084268 2.535208 19 O 2.713387 1.428360 1.964008 2.456918 2.642214 20 O 2.517826 2.324612 3.210785 2.902903 2.552403 11 12 13 14 15 11 H 0.000000 12 C 2.311847 0.000000 13 H 2.568137 1.090640 0.000000 14 H 2.643257 1.088544 1.767433 0.000000 15 H 3.259375 1.095256 1.762252 1.764503 0.000000 16 O 1.979832 3.746448 3.547080 4.367683 4.553088 17 O 1.178003 3.407770 3.428592 3.705269 4.377027 18 H 4.037140 4.115164 4.930427 4.689115 3.938496 19 O 3.402594 3.422873 3.884586 4.328415 3.310180 20 O 3.657711 4.140305 4.808503 4.819411 4.136350 16 17 18 19 20 16 O 0.000000 17 O 1.388333 0.000000 18 H 4.822222 4.798094 0.000000 19 O 3.655863 4.080508 1.869456 0.000000 20 O 4.100969 4.244922 0.961856 1.427122 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340047 0.092464 -0.730531 2 1 0 2.455420 1.174182 -0.762625 3 1 0 3.236376 -0.344872 -0.295398 4 1 0 2.230264 -0.276597 -1.750796 5 6 0 1.125941 -0.259919 0.095382 6 1 0 1.258193 0.023503 1.141094 7 6 0 -0.172214 0.388562 -0.444275 8 1 0 -0.196464 0.222861 -1.524494 9 6 0 -1.411964 -0.188141 0.187339 10 1 0 -1.688077 0.312278 1.112564 11 1 0 -0.883967 -1.323669 0.684736 12 6 0 -2.552430 -0.553486 -0.718007 13 1 0 -2.227318 -1.238019 -1.502362 14 1 0 -3.367288 -1.022104 -0.169070 15 1 0 -2.949932 0.342002 -1.207579 16 8 0 0.948745 -1.665106 0.018163 17 8 0 0.009307 -2.036457 0.970540 18 1 0 -0.806876 2.689405 1.118095 19 8 0 -0.103764 1.813667 -0.376422 20 8 0 0.016136 2.208416 0.989767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6226459 1.5502666 0.9863367 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33017 -19.32413 -19.32196 -19.31114 -10.35768 Alpha occ. eigenvalues -- -10.34854 -10.31757 -10.29527 -10.28269 -1.25321 Alpha occ. eigenvalues -- -1.24822 -1.03737 -0.99714 -0.91022 -0.85159 Alpha occ. eigenvalues -- -0.79650 -0.71237 -0.71076 -0.64420 -0.63078 Alpha occ. eigenvalues -- -0.58550 -0.57580 -0.56675 -0.55325 -0.53211 Alpha occ. eigenvalues -- -0.51153 -0.49286 -0.48946 -0.47837 -0.46212 Alpha occ. eigenvalues -- -0.45439 -0.44485 -0.43298 -0.40398 -0.36875 Alpha occ. eigenvalues -- -0.35073 -0.31065 Alpha virt. eigenvalues -- 0.02457 0.03518 0.03670 0.04261 0.05262 Alpha virt. eigenvalues -- 0.05512 0.05908 0.06195 0.06978 0.07711 Alpha virt. eigenvalues -- 0.07980 0.08888 0.10333 0.10481 0.11043 Alpha virt. eigenvalues -- 0.11412 0.11622 0.12342 0.12991 0.13505 Alpha virt. eigenvalues -- 0.13653 0.13967 0.14377 0.14760 0.15092 Alpha virt. eigenvalues -- 0.15382 0.16136 0.16493 0.16777 0.17626 Alpha virt. eigenvalues -- 0.17713 0.19252 0.19472 0.20499 0.20949 Alpha virt. eigenvalues -- 0.21036 0.21627 0.22381 0.22923 0.23386 Alpha virt. eigenvalues -- 0.23620 0.24034 0.24820 0.25138 0.25542 Alpha virt. eigenvalues -- 0.26246 0.26483 0.26985 0.27370 0.28141 Alpha virt. eigenvalues -- 0.28556 0.28793 0.29435 0.30145 0.30478 Alpha virt. eigenvalues -- 0.31201 0.32155 0.32290 0.32824 0.33513 Alpha virt. eigenvalues -- 0.33677 0.34213 0.34832 0.35284 0.35975 Alpha virt. eigenvalues -- 0.36583 0.36947 0.37234 0.37439 0.37967 Alpha virt. eigenvalues -- 0.38138 0.38998 0.39317 0.39912 0.40112 Alpha virt. eigenvalues -- 0.40868 0.41156 0.41584 0.41841 0.42376 Alpha virt. eigenvalues -- 0.42625 0.43438 0.44011 0.44394 0.44924 Alpha virt. eigenvalues -- 0.45313 0.45616 0.46002 0.46628 0.47336 Alpha virt. eigenvalues -- 0.48311 0.48642 0.49246 0.50508 0.50700 Alpha virt. eigenvalues -- 0.50829 0.51238 0.51929 0.52697 0.53086 Alpha virt. eigenvalues -- 0.53344 0.54214 0.54752 0.54903 0.55357 Alpha virt. eigenvalues -- 0.55824 0.56232 0.57605 0.57988 0.58814 Alpha virt. eigenvalues -- 0.58966 0.59530 0.59760 0.60785 0.61649 Alpha virt. eigenvalues -- 0.62033 0.62695 0.63269 0.63850 0.65129 Alpha virt. eigenvalues -- 0.65635 0.66641 0.66928 0.68579 0.69232 Alpha virt. eigenvalues -- 0.70692 0.71605 0.72281 0.72891 0.73740 Alpha virt. eigenvalues -- 0.73920 0.74645 0.76036 0.76523 0.76772 Alpha virt. eigenvalues -- 0.77851 0.78634 0.79654 0.79794 0.80285 Alpha virt. eigenvalues -- 0.80637 0.81415 0.81980 0.82890 0.83484 Alpha virt. eigenvalues -- 0.83756 0.84199 0.85533 0.86054 0.87063 Alpha virt. eigenvalues -- 0.87283 0.87632 0.88248 0.89038 0.89653 Alpha virt. eigenvalues -- 0.90179 0.90773 0.91538 0.91756 0.92397 Alpha virt. eigenvalues -- 0.92612 0.93305 0.94018 0.94854 0.95863 Alpha virt. eigenvalues -- 0.96284 0.96730 0.97427 0.97888 0.98419 Alpha virt. eigenvalues -- 0.99346 0.99756 1.00286 1.01514 1.01962 Alpha virt. eigenvalues -- 1.02627 1.03323 1.03942 1.04657 1.05084 Alpha virt. eigenvalues -- 1.05889 1.06482 1.06887 1.07957 1.08962 Alpha virt. eigenvalues -- 1.09723 1.10585 1.11089 1.11535 1.12333 Alpha virt. eigenvalues -- 1.13112 1.13394 1.13529 1.15241 1.15779 Alpha virt. eigenvalues -- 1.16376 1.17327 1.17504 1.17982 1.19232 Alpha virt. eigenvalues -- 1.20050 1.20768 1.21412 1.22122 1.22778 Alpha virt. eigenvalues -- 1.23368 1.23841 1.25674 1.26233 1.26869 Alpha virt. eigenvalues -- 1.27343 1.27758 1.28656 1.29357 1.30311 Alpha virt. eigenvalues -- 1.31086 1.32139 1.33267 1.34018 1.34203 Alpha virt. eigenvalues -- 1.36049 1.36342 1.36568 1.37549 1.38295 Alpha virt. eigenvalues -- 1.39903 1.41331 1.41649 1.43007 1.43125 Alpha virt. eigenvalues -- 1.43845 1.45295 1.45715 1.46906 1.47125 Alpha virt. eigenvalues -- 1.47871 1.48940 1.50071 1.50413 1.51173 Alpha virt. eigenvalues -- 1.52709 1.52942 1.53680 1.54106 1.55161 Alpha virt. eigenvalues -- 1.55407 1.56240 1.57181 1.58115 1.58231 Alpha virt. eigenvalues -- 1.58549 1.59121 1.59437 1.60633 1.60876 Alpha virt. eigenvalues -- 1.63156 1.63370 1.63676 1.64721 1.65293 Alpha virt. eigenvalues -- 1.66489 1.66985 1.67412 1.68438 1.69189 Alpha virt. eigenvalues -- 1.69355 1.70696 1.71311 1.71603 1.72821 Alpha virt. eigenvalues -- 1.73454 1.73980 1.74648 1.75398 1.77195 Alpha virt. eigenvalues -- 1.77580 1.78348 1.78809 1.79377 1.80268 Alpha virt. eigenvalues -- 1.82157 1.82909 1.83914 1.84268 1.85442 Alpha virt. eigenvalues -- 1.87178 1.87850 1.88472 1.89398 1.89447 Alpha virt. eigenvalues -- 1.91474 1.91985 1.92105 1.93802 1.94210 Alpha virt. eigenvalues -- 1.96306 1.96952 1.98843 1.99917 2.00713 Alpha virt. eigenvalues -- 2.01792 2.02955 2.04447 2.05379 2.06631 Alpha virt. eigenvalues -- 2.07601 2.09632 2.10304 2.10551 2.11594 Alpha virt. eigenvalues -- 2.12582 2.13168 2.13629 2.14957 2.15680 Alpha virt. eigenvalues -- 2.16706 2.18209 2.19417 2.20832 2.20972 Alpha virt. eigenvalues -- 2.21797 2.22765 2.24556 2.25605 2.26321 Alpha virt. eigenvalues -- 2.28195 2.30129 2.30762 2.32028 2.33449 Alpha virt. eigenvalues -- 2.33998 2.35657 2.37993 2.38460 2.40141 Alpha virt. eigenvalues -- 2.41011 2.42237 2.42577 2.45287 2.46090 Alpha virt. eigenvalues -- 2.48131 2.50550 2.51516 2.52302 2.53145 Alpha virt. eigenvalues -- 2.53951 2.55520 2.55980 2.59060 2.62198 Alpha virt. eigenvalues -- 2.64883 2.66472 2.66655 2.69287 2.70538 Alpha virt. eigenvalues -- 2.71951 2.72788 2.74484 2.76454 2.79305 Alpha virt. eigenvalues -- 2.81737 2.82544 2.83155 2.83947 2.87641 Alpha virt. eigenvalues -- 2.88233 2.88943 2.91048 2.94766 2.95685 Alpha virt. eigenvalues -- 2.96384 2.98526 3.01007 3.01445 3.02360 Alpha virt. eigenvalues -- 3.04461 3.05277 3.11550 3.12520 3.12987 Alpha virt. eigenvalues -- 3.14704 3.16508 3.18120 3.20591 3.22576 Alpha virt. eigenvalues -- 3.23341 3.24711 3.25647 3.26359 3.28447 Alpha virt. eigenvalues -- 3.31129 3.32177 3.32695 3.33637 3.36785 Alpha virt. eigenvalues -- 3.38001 3.39367 3.40346 3.42423 3.43635 Alpha virt. eigenvalues -- 3.43847 3.44413 3.46712 3.48836 3.49142 Alpha virt. eigenvalues -- 3.49331 3.50988 3.51910 3.53550 3.55327 Alpha virt. eigenvalues -- 3.56656 3.57281 3.60413 3.60724 3.62158 Alpha virt. eigenvalues -- 3.62953 3.64981 3.65971 3.66520 3.67497 Alpha virt. eigenvalues -- 3.69532 3.70624 3.71676 3.73265 3.74359 Alpha virt. eigenvalues -- 3.75978 3.76402 3.77713 3.78098 3.80613 Alpha virt. eigenvalues -- 3.81679 3.83693 3.85211 3.87312 3.88831 Alpha virt. eigenvalues -- 3.90483 3.91915 3.92541 3.94067 3.95895 Alpha virt. eigenvalues -- 3.97539 3.98102 3.99277 3.99908 4.01656 Alpha virt. eigenvalues -- 4.03234 4.03911 4.05382 4.06475 4.07836 Alpha virt. eigenvalues -- 4.08070 4.08636 4.10051 4.11855 4.13561 Alpha virt. eigenvalues -- 4.15285 4.16489 4.18090 4.19725 4.20881 Alpha virt. eigenvalues -- 4.21867 4.23322 4.25476 4.26235 4.27407 Alpha virt. eigenvalues -- 4.29227 4.31713 4.32439 4.33088 4.34018 Alpha virt. eigenvalues -- 4.35713 4.36500 4.39069 4.39611 4.41620 Alpha virt. eigenvalues -- 4.43515 4.44967 4.45789 4.48592 4.50311 Alpha virt. eigenvalues -- 4.50648 4.52100 4.54460 4.55301 4.56454 Alpha virt. eigenvalues -- 4.58080 4.59564 4.60082 4.60477 4.63036 Alpha virt. eigenvalues -- 4.64590 4.65282 4.67992 4.68618 4.70320 Alpha virt. eigenvalues -- 4.71371 4.74809 4.76696 4.77851 4.79319 Alpha virt. eigenvalues -- 4.81973 4.84196 4.84840 4.86665 4.87548 Alpha virt. eigenvalues -- 4.92245 4.93598 4.94546 4.97505 4.98585 Alpha virt. eigenvalues -- 5.00160 5.01848 5.02662 5.04075 5.05379 Alpha virt. eigenvalues -- 5.05667 5.07395 5.07826 5.09506 5.10566 Alpha virt. eigenvalues -- 5.11844 5.13301 5.16071 5.17289 5.19485 Alpha virt. eigenvalues -- 5.22055 5.23909 5.24688 5.25160 5.28374 Alpha virt. eigenvalues -- 5.29365 5.31036 5.31252 5.32390 5.34430 Alpha virt. eigenvalues -- 5.37071 5.41382 5.43306 5.44367 5.48157 Alpha virt. eigenvalues -- 5.48493 5.50285 5.55945 5.58320 5.59206 Alpha virt. eigenvalues -- 5.63177 5.64837 5.66855 5.70449 5.73629 Alpha virt. eigenvalues -- 5.75148 5.77135 5.83395 5.83504 5.85275 Alpha virt. eigenvalues -- 5.89953 5.93042 5.94991 5.95541 5.98277 Alpha virt. eigenvalues -- 6.01654 6.05124 6.05862 6.12936 6.19685 Alpha virt. eigenvalues -- 6.22514 6.24257 6.30764 6.32218 6.35261 Alpha virt. eigenvalues -- 6.37487 6.40857 6.44181 6.45563 6.49821 Alpha virt. eigenvalues -- 6.52835 6.54759 6.55762 6.56898 6.59422 Alpha virt. eigenvalues -- 6.62791 6.65634 6.67148 6.69749 6.72038 Alpha virt. eigenvalues -- 6.74096 6.74562 6.80296 6.82272 6.86922 Alpha virt. eigenvalues -- 6.90496 6.91759 6.96208 6.97933 7.01006 Alpha virt. eigenvalues -- 7.01424 7.03483 7.05532 7.09515 7.11034 Alpha virt. eigenvalues -- 7.12130 7.13545 7.16652 7.20178 7.22657 Alpha virt. eigenvalues -- 7.26763 7.34894 7.37082 7.43437 7.47723 Alpha virt. eigenvalues -- 7.53525 7.56941 7.61709 7.74271 7.82039 Alpha virt. eigenvalues -- 7.86287 7.96775 8.06328 8.19817 8.35511 Alpha virt. eigenvalues -- 8.45563 14.36379 14.87989 15.34371 15.71873 Alpha virt. eigenvalues -- 17.26744 17.78737 18.03815 18.68103 18.98519 Beta occ. eigenvalues -- -19.32918 -19.32417 -19.32024 -19.30030 -10.35787 Beta occ. eigenvalues -- -10.34826 -10.31015 -10.29537 -10.28270 -1.25031 Beta occ. eigenvalues -- -1.23673 -1.03527 -0.97957 -0.89744 -0.84616 Beta occ. eigenvalues -- -0.79412 -0.70778 -0.69908 -0.63351 -0.62640 Beta occ. eigenvalues -- -0.58044 -0.56731 -0.55665 -0.54411 -0.52556 Beta occ. eigenvalues -- -0.49989 -0.49110 -0.47965 -0.47668 -0.45640 Beta occ. eigenvalues -- -0.45122 -0.43501 -0.41876 -0.39440 -0.36344 Beta occ. eigenvalues -- -0.33332 Beta virt. eigenvalues -- -0.05027 0.02545 0.03608 0.03706 0.04335 Beta virt. eigenvalues -- 0.05339 0.05555 0.05982 0.06279 0.07079 Beta virt. eigenvalues -- 0.07750 0.08104 0.08973 0.10431 0.10608 Beta virt. eigenvalues -- 0.11151 0.11488 0.11716 0.12405 0.13100 Beta virt. eigenvalues -- 0.13586 0.13821 0.14068 0.14665 0.14900 Beta virt. eigenvalues -- 0.15214 0.15467 0.16222 0.16538 0.16842 Beta virt. eigenvalues -- 0.17735 0.17916 0.19385 0.19615 0.20707 Beta virt. eigenvalues -- 0.21082 0.21160 0.21848 0.22515 0.23183 Beta virt. eigenvalues -- 0.23595 0.23809 0.24124 0.24931 0.25205 Beta virt. eigenvalues -- 0.25669 0.26352 0.26598 0.27296 0.27659 Beta virt. eigenvalues -- 0.28257 0.28720 0.29165 0.29527 0.30244 Beta virt. eigenvalues -- 0.30539 0.31346 0.32247 0.32450 0.32910 Beta virt. eigenvalues -- 0.33649 0.33750 0.34287 0.34978 0.35359 Beta virt. eigenvalues -- 0.36137 0.36842 0.37042 0.37289 0.37585 Beta virt. eigenvalues -- 0.38089 0.38401 0.39068 0.39464 0.40018 Beta virt. eigenvalues -- 0.40499 0.40992 0.41239 0.41756 0.42128 Beta virt. eigenvalues -- 0.42480 0.42778 0.43489 0.44123 0.44546 Beta virt. eigenvalues -- 0.45104 0.45599 0.45763 0.46152 0.46785 Beta virt. eigenvalues -- 0.47438 0.48415 0.48840 0.49347 0.50580 Beta virt. eigenvalues -- 0.50871 0.50930 0.51384 0.52018 0.52889 Beta virt. eigenvalues -- 0.53163 0.53421 0.54456 0.54895 0.55099 Beta virt. eigenvalues -- 0.55615 0.56059 0.56396 0.57640 0.58143 Beta virt. eigenvalues -- 0.58914 0.59064 0.59604 0.59847 0.60936 Beta virt. eigenvalues -- 0.61816 0.62162 0.62917 0.63308 0.63986 Beta virt. eigenvalues -- 0.65227 0.65755 0.66728 0.66982 0.68644 Beta virt. eigenvalues -- 0.69323 0.70798 0.71751 0.72378 0.73035 Beta virt. eigenvalues -- 0.73826 0.74010 0.74718 0.76133 0.76596 Beta virt. eigenvalues -- 0.76822 0.77937 0.78752 0.79783 0.79982 Beta virt. eigenvalues -- 0.80403 0.80709 0.81562 0.82091 0.82992 Beta virt. eigenvalues -- 0.83554 0.83894 0.84279 0.85588 0.86113 Beta virt. eigenvalues -- 0.87141 0.87370 0.87746 0.88361 0.89144 Beta virt. eigenvalues -- 0.89743 0.90246 0.90842 0.91582 0.91867 Beta virt. eigenvalues -- 0.92600 0.92690 0.93400 0.94121 0.94992 Beta virt. eigenvalues -- 0.95962 0.96381 0.96789 0.97556 0.98085 Beta virt. eigenvalues -- 0.98536 0.99426 0.99831 1.00404 1.01519 Beta virt. eigenvalues -- 1.02059 1.02752 1.03396 1.04101 1.04778 Beta virt. eigenvalues -- 1.05111 1.06029 1.06681 1.06959 1.08068 Beta virt. eigenvalues -- 1.09083 1.09842 1.10649 1.11164 1.11686 Beta virt. eigenvalues -- 1.12410 1.13216 1.13420 1.13565 1.15286 Beta virt. eigenvalues -- 1.15829 1.16487 1.17395 1.17545 1.18134 Beta virt. eigenvalues -- 1.19297 1.20103 1.20837 1.21485 1.22162 Beta virt. eigenvalues -- 1.22954 1.23571 1.23907 1.25790 1.26257 Beta virt. eigenvalues -- 1.26947 1.27365 1.27808 1.28713 1.29417 Beta virt. eigenvalues -- 1.30541 1.31140 1.32189 1.33312 1.34074 Beta virt. eigenvalues -- 1.34248 1.36098 1.36381 1.36629 1.37655 Beta virt. eigenvalues -- 1.38351 1.39976 1.41432 1.41702 1.43086 Beta virt. eigenvalues -- 1.43222 1.43879 1.45395 1.45807 1.47052 Beta virt. eigenvalues -- 1.47374 1.48029 1.48998 1.50203 1.50510 Beta virt. eigenvalues -- 1.51307 1.52932 1.53044 1.53769 1.54218 Beta virt. eigenvalues -- 1.55264 1.55473 1.56344 1.57328 1.58217 Beta virt. eigenvalues -- 1.58369 1.58664 1.59308 1.59582 1.60702 Beta virt. eigenvalues -- 1.61095 1.63279 1.63474 1.63776 1.64909 Beta virt. eigenvalues -- 1.65347 1.66668 1.67296 1.67562 1.68549 Beta virt. eigenvalues -- 1.69326 1.69622 1.70812 1.71469 1.71808 Beta virt. eigenvalues -- 1.72978 1.73663 1.74198 1.74831 1.75491 Beta virt. eigenvalues -- 1.77272 1.77756 1.78495 1.79222 1.79516 Beta virt. eigenvalues -- 1.80369 1.82273 1.83010 1.84051 1.84415 Beta virt. eigenvalues -- 1.85592 1.87281 1.88043 1.88728 1.89492 Beta virt. eigenvalues -- 1.89642 1.91662 1.92095 1.92304 1.93941 Beta virt. eigenvalues -- 1.94443 1.96487 1.97037 1.99059 2.00100 Beta virt. eigenvalues -- 2.00955 2.02070 2.03141 2.04574 2.05525 Beta virt. eigenvalues -- 2.06869 2.07799 2.09791 2.10402 2.10779 Beta virt. eigenvalues -- 2.11655 2.12745 2.13352 2.13761 2.15151 Beta virt. eigenvalues -- 2.15976 2.16878 2.18380 2.19699 2.21046 Beta virt. eigenvalues -- 2.21282 2.22030 2.22915 2.24742 2.25848 Beta virt. eigenvalues -- 2.26531 2.28599 2.30284 2.31013 2.32193 Beta virt. eigenvalues -- 2.33612 2.34260 2.35878 2.38205 2.38708 Beta virt. eigenvalues -- 2.40460 2.41175 2.42621 2.42836 2.45485 Beta virt. eigenvalues -- 2.46284 2.48373 2.50948 2.51777 2.52675 Beta virt. eigenvalues -- 2.53541 2.54142 2.55814 2.56446 2.59290 Beta virt. eigenvalues -- 2.62354 2.65156 2.66644 2.66786 2.69699 Beta virt. eigenvalues -- 2.70780 2.72132 2.72926 2.74678 2.76697 Beta virt. eigenvalues -- 2.79540 2.82233 2.82768 2.83461 2.84162 Beta virt. eigenvalues -- 2.87844 2.88460 2.89207 2.91360 2.95091 Beta virt. eigenvalues -- 2.96099 2.97084 2.98741 3.01551 3.01607 Beta virt. eigenvalues -- 3.02494 3.04651 3.05456 3.11766 3.12652 Beta virt. eigenvalues -- 3.13282 3.15000 3.16681 3.18266 3.20853 Beta virt. eigenvalues -- 3.22772 3.23739 3.25037 3.25810 3.26596 Beta virt. eigenvalues -- 3.28677 3.31442 3.32404 3.32995 3.33816 Beta virt. eigenvalues -- 3.37258 3.38279 3.39591 3.40650 3.42672 Beta virt. eigenvalues -- 3.43920 3.44150 3.44787 3.47017 3.49024 Beta virt. eigenvalues -- 3.49387 3.49638 3.51344 3.52193 3.53861 Beta virt. eigenvalues -- 3.55688 3.56930 3.57666 3.60694 3.60951 Beta virt. eigenvalues -- 3.62476 3.63291 3.65299 3.66265 3.66722 Beta virt. eigenvalues -- 3.67710 3.69740 3.71039 3.72025 3.73522 Beta virt. eigenvalues -- 3.74747 3.76152 3.76866 3.77904 3.78290 Beta virt. eigenvalues -- 3.80966 3.82444 3.84009 3.85413 3.87768 Beta virt. eigenvalues -- 3.89022 3.90690 3.92382 3.93063 3.94263 Beta virt. eigenvalues -- 3.96273 3.97721 3.98377 3.99498 4.00057 Beta virt. eigenvalues -- 4.01883 4.03643 4.04240 4.05719 4.06720 Beta virt. eigenvalues -- 4.08110 4.08317 4.08823 4.10282 4.12111 Beta virt. eigenvalues -- 4.13700 4.15566 4.16751 4.18768 4.20006 Beta virt. eigenvalues -- 4.21203 4.22161 4.23687 4.25558 4.26496 Beta virt. eigenvalues -- 4.27645 4.29561 4.31952 4.32858 4.33488 Beta virt. eigenvalues -- 4.34180 4.35948 4.36767 4.39484 4.40135 Beta virt. eigenvalues -- 4.41711 4.43867 4.45174 4.46019 4.48838 Beta virt. eigenvalues -- 4.50440 4.50996 4.52281 4.54769 4.55469 Beta virt. eigenvalues -- 4.56825 4.58382 4.59768 4.60361 4.60633 Beta virt. eigenvalues -- 4.63272 4.64714 4.65600 4.68183 4.68659 Beta virt. eigenvalues -- 4.70470 4.71634 4.75014 4.76953 4.78075 Beta virt. eigenvalues -- 4.79718 4.82052 4.84572 4.84969 4.87075 Beta virt. eigenvalues -- 4.87752 4.92498 4.93943 4.94680 4.97777 Beta virt. eigenvalues -- 4.98700 5.00333 5.02074 5.02855 5.04364 Beta virt. eigenvalues -- 5.05558 5.06145 5.07568 5.08218 5.09680 Beta virt. eigenvalues -- 5.10694 5.11928 5.13594 5.16173 5.17356 Beta virt. eigenvalues -- 5.19817 5.22204 5.23997 5.24931 5.25357 Beta virt. eigenvalues -- 5.28549 5.29629 5.31350 5.31564 5.32630 Beta virt. eigenvalues -- 5.34599 5.37267 5.41556 5.43496 5.44512 Beta virt. eigenvalues -- 5.48438 5.48967 5.50439 5.56108 5.58606 Beta virt. eigenvalues -- 5.59391 5.63389 5.65061 5.67175 5.70709 Beta virt. eigenvalues -- 5.74360 5.75584 5.77462 5.83695 5.84318 Beta virt. eigenvalues -- 5.85668 5.90128 5.93289 5.95079 5.95895 Beta virt. eigenvalues -- 5.98502 6.02023 6.05287 6.06020 6.13307 Beta virt. eigenvalues -- 6.19820 6.22934 6.24547 6.30923 6.32740 Beta virt. eigenvalues -- 6.35725 6.38078 6.41382 6.44722 6.46106 Beta virt. eigenvalues -- 6.50008 6.52934 6.55061 6.56148 6.57018 Beta virt. eigenvalues -- 6.59726 6.63637 6.66038 6.67825 6.69985 Beta virt. eigenvalues -- 6.73375 6.74357 6.75225 6.80480 6.82671 Beta virt. eigenvalues -- 6.87191 6.90877 6.93320 6.96614 6.98058 Beta virt. eigenvalues -- 7.01235 7.01627 7.04273 7.06953 7.09866 Beta virt. eigenvalues -- 7.11591 7.12707 7.14939 7.17543 7.20469 Beta virt. eigenvalues -- 7.24307 7.27914 7.35435 7.37868 7.44634 Beta virt. eigenvalues -- 7.48285 7.54443 7.57639 7.63243 7.74703 Beta virt. eigenvalues -- 7.82690 7.87211 7.98981 8.07760 8.19885 Beta virt. eigenvalues -- 8.35592 8.46087 14.37760 14.88200 15.34438 Beta virt. eigenvalues -- 15.72009 17.27170 17.78805 18.03864 18.68585 Beta virt. eigenvalues -- 18.98688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.319568 0.371892 0.437593 0.438459 -0.299474 -0.132543 2 H 0.371892 0.346015 -0.006234 -0.004414 0.006392 0.005349 3 H 0.437593 -0.006234 0.378681 -0.002590 -0.049889 -0.012084 4 H 0.438459 -0.004414 -0.002590 0.420918 -0.025736 -0.014441 5 C -0.299474 0.006392 -0.049889 -0.025736 5.944918 0.388779 6 H -0.132543 0.005349 -0.012084 -0.014441 0.388779 0.547354 7 C -0.007609 -0.014030 -0.006429 -0.042473 -0.420021 -0.042610 8 H -0.064302 -0.009184 0.003838 -0.035869 -0.161592 0.002915 9 C -0.004262 0.000644 -0.001898 0.013030 0.198596 0.007869 10 H 0.002313 -0.001138 -0.000217 0.001404 -0.028596 -0.013634 11 H 0.007389 0.001008 0.000573 0.000456 -0.035260 0.015117 12 C -0.007434 -0.001347 -0.000972 0.000445 0.017242 0.000914 13 H 0.000609 -0.000162 0.000055 0.000394 0.016401 0.001093 14 H -0.000085 -0.000060 -0.000056 -0.000186 -0.006838 -0.001378 15 H 0.000430 -0.000099 0.000030 0.000230 0.006323 0.000318 16 O 0.082663 -0.003925 0.014615 0.009131 -0.202950 -0.110554 17 O -0.022447 0.002073 -0.002278 -0.004045 -0.063026 0.026909 18 H -0.002811 -0.000617 -0.000251 -0.000080 0.008999 0.003063 19 O -0.002032 0.018605 0.002543 -0.001734 0.101317 -0.003013 20 O 0.020481 0.006274 0.001445 0.000731 0.005186 -0.012384 7 8 9 10 11 12 1 C -0.007609 -0.064302 -0.004262 0.002313 0.007389 -0.007434 2 H -0.014030 -0.009184 0.000644 -0.001138 0.001008 -0.001347 3 H -0.006429 0.003838 -0.001898 -0.000217 0.000573 -0.000972 4 H -0.042473 -0.035869 0.013030 0.001404 0.000456 0.000445 5 C -0.420021 -0.161592 0.198596 -0.028596 -0.035260 0.017242 6 H -0.042610 0.002915 0.007869 -0.013634 0.015117 0.000914 7 C 6.805085 0.184957 -0.393051 -0.196784 0.072417 -0.046376 8 H 0.184957 0.806405 -0.184907 0.021928 0.003431 -0.000947 9 C -0.393051 -0.184907 6.525228 0.390287 0.126192 -0.067953 10 H -0.196784 0.021928 0.390287 0.588631 -0.038662 -0.041319 11 H 0.072417 0.003431 0.126192 -0.038662 0.395254 -0.027286 12 C -0.046376 -0.000947 -0.067953 -0.041319 -0.027286 5.914549 13 H -0.014734 -0.012797 0.017597 -0.015352 -0.004821 0.364404 14 H 0.003556 0.004013 -0.022727 0.000043 -0.006599 0.432962 15 H -0.024364 -0.010265 0.001417 -0.002870 -0.002825 0.393297 16 O 0.066900 0.051306 0.019500 0.013918 0.005262 -0.002087 17 O 0.110912 -0.007117 -0.250104 -0.026284 0.051356 -0.004004 18 H -0.022452 0.001064 0.016759 0.015724 -0.000622 0.000022 19 O -0.493582 0.056280 0.092150 0.020391 -0.012587 0.002533 20 O -0.154567 -0.009479 -0.030696 0.032730 -0.004573 0.008980 13 14 15 16 17 18 1 C 0.000609 -0.000085 0.000430 0.082663 -0.022447 -0.002811 2 H -0.000162 -0.000060 -0.000099 -0.003925 0.002073 -0.000617 3 H 0.000055 -0.000056 0.000030 0.014615 -0.002278 -0.000251 4 H 0.000394 -0.000186 0.000230 0.009131 -0.004045 -0.000080 5 C 0.016401 -0.006838 0.006323 -0.202950 -0.063026 0.008999 6 H 0.001093 -0.001378 0.000318 -0.110554 0.026909 0.003063 7 C -0.014734 0.003556 -0.024364 0.066900 0.110912 -0.022452 8 H -0.012797 0.004013 -0.010265 0.051306 -0.007117 0.001064 9 C 0.017597 -0.022727 0.001417 0.019500 -0.250104 0.016759 10 H -0.015352 0.000043 -0.002870 0.013918 -0.026284 0.015724 11 H -0.004821 -0.006599 -0.002825 0.005262 0.051356 -0.000622 12 C 0.364404 0.432962 0.393297 -0.002087 -0.004004 0.000022 13 H 0.365070 -0.008591 0.005800 -0.000593 -0.000959 0.000394 14 H -0.008591 0.387334 -0.001001 0.003670 -0.001777 -0.000532 15 H 0.005800 -0.001001 0.345574 -0.001570 0.000806 -0.000368 16 O -0.000593 0.003670 -0.001570 8.777586 -0.255393 -0.001444 17 O -0.000959 -0.001777 0.000806 -0.255393 8.976731 -0.000311 18 H 0.000394 -0.000532 -0.000368 -0.001444 -0.000311 0.655194 19 O -0.004343 0.001746 0.006919 0.001624 0.002013 0.021430 20 O 0.000142 0.000270 0.000060 0.008913 -0.005692 0.155876 19 20 1 C -0.002032 0.020481 2 H 0.018605 0.006274 3 H 0.002543 0.001445 4 H -0.001734 0.000731 5 C 0.101317 0.005186 6 H -0.003013 -0.012384 7 C -0.493582 -0.154567 8 H 0.056280 -0.009479 9 C 0.092150 -0.030696 10 H 0.020391 0.032730 11 H -0.012587 -0.004573 12 C 0.002533 0.008980 13 H -0.004343 0.000142 14 H 0.001746 0.000270 15 H 0.006919 0.000060 16 O 0.001624 0.008913 17 O 0.002013 -0.005692 18 H 0.021430 0.155876 19 O 8.924823 -0.177029 20 O -0.177029 8.446276 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022976 -0.004968 0.007374 0.000849 -0.052174 0.001579 2 H -0.004968 0.001203 -0.001500 0.000036 0.009743 -0.000432 3 H 0.007374 -0.001500 0.002713 0.000442 -0.015746 0.000616 4 H 0.000849 0.000036 0.000442 -0.000235 -0.006163 0.000428 5 C -0.052174 0.009743 -0.015746 -0.006163 0.156744 -0.012849 6 H 0.001579 -0.000432 0.000616 0.000428 -0.012849 0.002546 7 C 0.033530 -0.004248 0.004968 0.005265 -0.076641 0.019109 8 H -0.000428 -0.000046 0.000012 0.000059 -0.001647 -0.000081 9 C -0.018958 0.000745 -0.001396 -0.002467 0.066553 -0.010633 10 H -0.002060 0.000069 -0.000120 -0.000183 0.006126 -0.001373 11 H 0.001914 -0.000165 0.000156 0.000116 -0.012655 0.000355 12 C -0.001172 -0.000060 0.000022 -0.000028 0.002930 -0.000186 13 H -0.000350 0.000031 -0.000038 -0.000072 0.000503 -0.000160 14 H 0.000047 0.000004 0.000006 0.000006 0.000650 0.000020 15 H -0.000037 -0.000010 -0.000004 0.000005 -0.000644 0.000025 16 O 0.005551 -0.000898 0.003355 0.000262 -0.018292 -0.002120 17 O 0.009891 -0.000117 0.000351 0.001166 -0.018972 0.007236 18 H 0.000076 -0.000010 0.000011 0.000006 -0.000162 0.000050 19 O -0.001989 0.000236 -0.000541 -0.000234 0.007782 -0.002918 20 O -0.000585 0.000075 0.000028 -0.000072 -0.001640 -0.000362 7 8 9 10 11 12 1 C 0.033530 -0.000428 -0.018958 -0.002060 0.001914 -0.001172 2 H -0.004248 -0.000046 0.000745 0.000069 -0.000165 -0.000060 3 H 0.004968 0.000012 -0.001396 -0.000120 0.000156 0.000022 4 H 0.005265 0.000059 -0.002467 -0.000183 0.000116 -0.000028 5 C -0.076641 -0.001647 0.066553 0.006126 -0.012655 0.002930 6 H 0.019109 -0.000081 -0.010633 -0.001373 0.000355 -0.000186 7 C 0.087865 -0.000052 -0.114440 -0.018764 0.023844 -0.002245 8 H -0.000052 -0.002148 0.010863 -0.000816 0.001054 -0.001647 9 C -0.114440 0.010863 0.770231 0.037113 -0.035763 -0.000091 10 H -0.018764 -0.000816 0.037113 -0.022794 -0.006392 0.009568 11 H 0.023844 0.001054 -0.035763 -0.006392 -0.090818 -0.002060 12 C -0.002245 -0.001647 -0.000091 0.009568 -0.002060 -0.001697 13 H 0.000505 -0.000170 0.002892 0.000358 0.000188 0.000009 14 H -0.000614 -0.000096 0.000167 -0.001343 0.002851 0.000130 15 H 0.002694 0.000209 -0.007396 0.001038 -0.000723 0.012552 16 O -0.014561 0.001544 0.037000 0.001848 -0.003415 -0.000599 17 O 0.048814 -0.000420 -0.151606 -0.008741 -0.011533 -0.004431 18 H 0.000420 -0.000021 -0.000128 -0.000308 0.000098 -0.000227 19 O -0.026853 0.001171 0.002753 0.004101 -0.004211 0.001486 20 O 0.004981 0.000405 -0.000514 0.000200 0.000321 -0.000530 13 14 15 16 17 18 1 C -0.000350 0.000047 -0.000037 0.005551 0.009891 0.000076 2 H 0.000031 0.000004 -0.000010 -0.000898 -0.000117 -0.000010 3 H -0.000038 0.000006 -0.000004 0.003355 0.000351 0.000011 4 H -0.000072 0.000006 0.000005 0.000262 0.001166 0.000006 5 C 0.000503 0.000650 -0.000644 -0.018292 -0.018972 -0.000162 6 H -0.000160 0.000020 0.000025 -0.002120 0.007236 0.000050 7 C 0.000505 -0.000614 0.002694 -0.014561 0.048814 0.000420 8 H -0.000170 -0.000096 0.000209 0.001544 -0.000420 -0.000021 9 C 0.002892 0.000167 -0.007396 0.037000 -0.151606 -0.000128 10 H 0.000358 -0.001343 0.001038 0.001848 -0.008741 -0.000308 11 H 0.000188 0.002851 -0.000723 -0.003415 -0.011533 0.000098 12 C 0.000009 0.000130 0.012552 -0.000599 -0.004431 -0.000227 13 H 0.003867 0.000593 0.000520 -0.000152 -0.000558 -0.000018 14 H 0.000593 0.001435 -0.000149 -0.000124 -0.000126 -0.000002 15 H 0.000520 -0.000149 0.013320 -0.000319 0.001165 0.000024 16 O -0.000152 -0.000124 -0.000319 0.087355 -0.040220 -0.000018 17 O -0.000558 -0.000126 0.001165 -0.040220 0.575822 0.000128 18 H -0.000018 -0.000002 0.000024 -0.000018 0.000128 -0.000795 19 O 0.000189 0.000049 -0.000391 0.001945 -0.004255 0.000011 20 O -0.000045 0.000046 -0.000080 -0.000172 0.000725 0.000738 19 20 1 C -0.001989 -0.000585 2 H 0.000236 0.000075 3 H -0.000541 0.000028 4 H -0.000234 -0.000072 5 C 0.007782 -0.001640 6 H -0.002918 -0.000362 7 C -0.026853 0.004981 8 H 0.001171 0.000405 9 C 0.002753 -0.000514 10 H 0.004101 0.000200 11 H -0.004211 0.000321 12 C 0.001486 -0.000530 13 H 0.000189 -0.000045 14 H 0.000049 0.000046 15 H -0.000391 -0.000080 16 O 0.001945 -0.000172 17 O -0.004255 0.000725 18 H 0.000011 0.000738 19 O 0.051640 0.000724 20 O 0.000724 -0.004134 Mulliken charges and spin densities: 1 2 1 C -1.138399 0.001066 2 H 0.282958 -0.000311 3 H 0.243524 0.000708 4 H 0.246370 -0.000813 5 C 0.599229 0.033444 6 H 0.342961 0.000848 7 C 0.635256 -0.026425 8 H 0.360323 0.007745 9 C -0.453669 0.584927 10 H 0.277486 -0.002475 11 H 0.454779 -0.136839 12 C -0.935623 0.011725 13 H 0.290393 0.008091 14 H 0.216235 0.003548 15 H 0.282155 0.021799 16 O -0.476572 0.057968 17 O -0.527365 0.404317 18 H 0.150961 -0.000127 19 O -0.558055 0.030694 20 O -0.292947 0.000109 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.365547 0.000650 5 C 0.942190 0.034292 7 C 0.995579 -0.018680 9 C -0.176183 0.582452 12 C -0.146840 0.045163 16 O -0.476572 0.057968 17 O -0.072586 0.267478 19 O -0.558055 0.030694 20 O -0.141986 -0.000018 Electronic spatial extent (au): = 1290.5913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0289 Y= 2.1716 Z= -0.5732 Tot= 3.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7303 YY= -61.4998 ZZ= -54.1387 XY= -1.4655 XZ= -1.8510 YZ= 4.1005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0593 YY= -6.7102 ZZ= 0.6509 XY= -1.4655 XZ= -1.8510 YZ= 4.1005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1632 YYY= 25.9377 ZZZ= 3.1947 XYY= -13.9499 XXY= 3.3248 XXZ= 4.3355 XZZ= -1.8042 YZZ= 4.5782 YYZ= 5.8114 XYZ= -4.9679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.1785 YYYY= -617.3480 ZZZZ= -217.4290 XXXY= -6.9729 XXXZ= -2.5250 YYYX= -32.8457 YYYZ= 33.5235 ZZZX= -4.3126 ZZZY= 9.6482 XXYY= -222.5810 XXZZ= -163.1824 YYZZ= -137.5340 XXYZ= 1.2114 YYXZ= -13.9566 ZZXY= -8.3011 N-N= 5.132052593564D+02 E-N=-2.193442533562D+03 KE= 4.949812591029D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00040 -0.44651 -0.15933 -0.14894 2 H(1) -0.00013 -0.56390 -0.20121 -0.18810 3 H(1) 0.00031 1.36605 0.48744 0.45566 4 H(1) -0.00003 -0.14123 -0.05039 -0.04711 5 C(13) -0.00249 -2.80468 -1.00078 -0.93554 6 H(1) 0.00115 5.15411 1.83911 1.71923 7 C(13) 0.01306 14.67950 5.23801 4.89655 8 H(1) 0.00067 2.99138 1.06740 0.99782 9 C(13) 0.08106 91.12600 32.51602 30.39636 10 H(1) -0.00566 -25.28430 -9.02207 -8.43393 11 H(1) -0.02498 -111.67467 -39.84830 -37.25066 12 C(13) -0.00580 -6.51576 -2.32498 -2.17342 13 H(1) 0.00434 19.39980 6.92233 6.47108 14 H(1) 0.00155 6.90990 2.46562 2.30490 15 H(1) 0.01823 81.48095 29.07443 27.17912 16 O(17) 0.02391 -14.49512 -5.17222 -4.83505 17 O(17) 0.03196 -19.37167 -6.91229 -6.46169 18 H(1) -0.00002 -0.07704 -0.02749 -0.02570 19 O(17) 0.00696 -4.21724 -1.50482 -1.40672 20 O(17) 0.00163 -0.98592 -0.35180 -0.32887 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002762 -0.001285 -0.001477 2 Atom 0.001723 -0.000074 -0.001650 3 Atom 0.003223 -0.001304 -0.001920 4 Atom 0.001234 -0.001618 0.000384 5 Atom 0.013734 0.007970 -0.021704 6 Atom 0.002647 0.001542 -0.004190 7 Atom 0.001562 -0.009921 0.008360 8 Atom -0.002331 -0.002615 0.004946 9 Atom -0.226152 0.452791 -0.226640 10 Atom -0.033012 0.004861 0.028151 11 Atom 0.014868 0.069367 -0.084235 12 Atom 0.010005 -0.008132 -0.001873 13 Atom -0.003991 -0.003725 0.007715 14 Atom 0.011305 -0.004461 -0.006843 15 Atom 0.000873 0.000048 -0.000920 16 Atom 0.226336 -0.119606 -0.106730 17 Atom 0.475979 0.035980 -0.511959 18 Atom -0.002709 0.004487 -0.001779 19 Atom -0.062212 0.132572 -0.070360 20 Atom -0.000377 0.010163 -0.009787 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001362 -0.003303 -0.001061 2 Atom 0.002155 -0.001389 -0.001266 3 Atom 0.001649 -0.001352 -0.000545 4 Atom 0.000876 -0.003090 -0.001354 5 Atom -0.021514 0.008355 -0.015401 6 Atom 0.005230 0.003474 0.002954 7 Atom 0.001310 0.003889 -0.010513 8 Atom 0.001176 -0.006363 -0.005540 9 Atom -0.306584 0.113543 -0.302286 10 Atom -0.021545 -0.014146 0.019472 11 Atom -0.148731 0.056873 -0.079209 12 Atom -0.012176 0.022696 -0.008334 13 Atom 0.002203 0.007074 0.006158 14 Atom 0.004352 0.003125 0.000212 15 Atom -0.002555 0.007297 -0.003874 16 Atom -0.140955 0.242730 -0.062356 17 Atom -1.176894 0.758336 -0.633979 18 Atom 0.001065 -0.000276 0.002911 19 Atom 0.076896 -0.017362 -0.052176 20 Atom 0.000273 0.002399 -0.001473 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.447 -0.159 -0.149 0.4417 0.1638 0.8821 1 C(13) Bbb -0.0017 -0.228 -0.081 -0.076 -0.3072 0.9514 -0.0229 Bcc 0.0050 0.675 0.241 0.225 0.8429 0.2609 -0.4705 Baa -0.0024 -1.263 -0.451 -0.421 0.0874 0.4172 0.9046 2 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.6227 0.7317 -0.2773 Bcc 0.0038 2.025 0.723 0.675 0.7776 0.5391 -0.3237 Baa -0.0023 -1.223 -0.436 -0.408 0.1520 0.2708 0.9506 3 H(1) Bbb -0.0018 -0.971 -0.346 -0.324 -0.3532 0.9131 -0.2037 Bcc 0.0041 2.194 0.783 0.732 0.9231 0.3048 -0.2344 Baa -0.0026 -1.399 -0.499 -0.467 0.4323 0.5680 0.7003 4 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 -0.5457 0.7831 -0.2983 Bcc 0.0043 2.312 0.825 0.771 0.7179 0.2532 -0.6485 Baa -0.0283 -3.794 -1.354 -1.265 0.0246 0.4033 0.9147 5 C(13) Bbb -0.0089 -1.198 -0.428 -0.400 0.7126 0.6346 -0.2990 Bcc 0.0372 4.992 1.781 1.665 0.7011 -0.6592 0.2718 Baa -0.0058 -3.083 -1.100 -1.028 -0.2744 -0.1848 0.9437 6 H(1) Bbb -0.0032 -1.685 -0.601 -0.562 -0.6545 0.7549 -0.0425 Bcc 0.0089 4.768 1.701 1.590 0.7045 0.6293 0.3281 Baa -0.0152 -2.038 -0.727 -0.680 -0.1682 0.8895 0.4249 7 C(13) Bbb 0.0013 0.174 0.062 0.058 0.9558 0.2526 -0.1504 Bcc 0.0139 1.865 0.665 0.622 0.2411 -0.3808 0.8927 Baa -0.0072 -3.823 -1.364 -1.275 0.6221 0.5351 0.5716 8 H(1) Bbb -0.0037 -1.952 -0.696 -0.651 -0.6539 0.7565 0.0035 Bcc 0.0108 5.775 2.061 1.926 -0.4306 -0.3759 0.8205 Baa -0.3454 -46.353 -16.540 -15.462 0.7617 0.4639 0.4524 9 C(13) Bbb -0.3397 -45.581 -16.264 -15.204 -0.5530 0.1015 0.8270 Bcc 0.6851 91.934 32.804 30.666 -0.3377 0.8801 -0.3338 Baa -0.0431 -23.019 -8.214 -7.678 0.9210 0.3815 0.0785 10 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 -0.2636 0.7589 -0.5954 Bcc 0.0461 24.584 8.772 8.200 -0.2868 0.5277 0.7996 Baa -0.1193 -63.661 -22.716 -21.235 0.2622 0.5419 0.7985 11 H(1) Bbb -0.1047 -55.868 -19.935 -18.636 0.7513 0.4047 -0.5213 Bcc 0.2240 119.529 42.651 39.871 -0.6056 0.7366 -0.3010 Baa -0.0195 -2.617 -0.934 -0.873 -0.6366 -0.1238 0.7612 12 C(13) Bbb -0.0133 -1.788 -0.638 -0.597 0.1870 0.9328 0.3082 Bcc 0.0328 4.405 1.572 1.469 0.7482 -0.3385 0.5707 Baa -0.0076 -4.040 -1.441 -1.347 0.7782 0.3685 -0.5086 13 H(1) Bbb -0.0059 -3.167 -1.130 -1.056 -0.4934 0.8597 -0.1321 Bcc 0.0135 7.206 2.571 2.404 0.3885 0.3537 0.8508 Baa -0.0075 -3.998 -1.426 -1.333 -0.2129 0.2395 0.9473 14 H(1) Bbb -0.0054 -2.889 -1.031 -0.964 -0.1923 0.9403 -0.2809 Bcc 0.0129 6.887 2.457 2.297 0.9580 0.2419 0.1542 Baa -0.0076 -4.059 -1.448 -1.354 -0.6075 0.1878 0.7718 15 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.4501 0.8820 0.1397 Bcc 0.0095 5.056 1.804 1.687 0.6545 -0.4322 0.6204 Baa -0.2360 17.077 6.094 5.696 -0.4928 -0.1363 0.8594 16 O(17) Bbb -0.1637 11.846 4.227 3.951 0.1838 0.9491 0.2559 Bcc 0.3997 -28.923 -10.321 -9.648 0.8505 -0.2840 0.4426 Baa -0.9418 68.147 24.317 22.732 0.5837 0.7984 0.1478 17 O(17) Bbb -0.9226 66.759 23.821 22.268 -0.3939 0.1192 0.9114 Bcc 1.8644 -134.906 -48.138 -45.000 0.7100 -0.5902 0.3840 Baa -0.0035 -1.872 -0.668 -0.624 0.6704 -0.3311 0.6641 18 H(1) Bbb -0.0022 -1.183 -0.422 -0.395 0.7345 0.1687 -0.6573 Bcc 0.0057 3.055 1.090 1.019 0.1056 0.9284 0.3563 Baa -0.0890 6.439 2.298 2.148 0.9307 -0.3488 -0.1096 19 O(17) Bbb -0.0828 5.989 2.137 1.998 0.1783 0.1711 0.9690 Bcc 0.1718 -12.428 -4.435 -4.146 0.3193 0.9214 -0.2215 Baa -0.0105 0.758 0.270 0.253 -0.2324 0.0723 0.9699 20 O(17) Bbb 0.0002 -0.014 -0.005 -0.005 0.9726 0.0077 0.2325 Bcc 0.0103 -0.743 -0.265 -0.248 0.0094 0.9974 -0.0721 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.3384102704,0.1009118216,-0.7446265761\H,2.453053325,1. 1826635675,-0.7781689105\H,3.2371806173,-0.3356138907,-0.3137367237\H, 2.2236040393,-0.2690183629,-1.764023331\C,1.1287278986,-0.2514416006,0 .0877641749\H,1.2661782717,0.0328818498,1.1325603386\C,-0.1725080493,0 .3959375343,-0.4457611872\H,-0.2021956921,0.22936345,-1.5257104935\C,- 1.4087103741,-0.1809040823,0.1926422842\H,-1.6803498693,0.320108938,1. 1188702248\H,-0.8775852681,-1.3157616266,0.6882343299\C,-2.5536010495, -0.5475602407,-0.7065689201\H,-2.2321472594,-1.2325490074,-1.492032465 4\H,-3.3653966911,-1.0161623062,-0.1530996365\H,-2.9540680492,0.347331 4976,-1.1948123662\O,0.9518726857,-1.6567814578,0.0125676637\O,0.01751 08658,-2.0278602036,0.9700314419\H,-0.8003718874,2.6976953506,1.118006 9691\O,-0.1044554327,1.8211308628,-0.3793906779\O,0.0222236482,2.21702 99066,0.985853861\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8174018\ S2=0.758538\S2-1=0.\S2A=0.750041\RMSD=8.708e-09\RMSF=1.005e-05\Dipole= -0.7998225,0.8537808,-0.2221019\Quadrupole=4.4918905,-4.9851231,0.4932 326,-1.070141,-1.3973799,3.0578031\PG=C01 [X(C5H11O4)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 5 days 1 hours 58 minutes 15.0 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 16:16:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.3384102704,0.1009118216,-0.7446265761 H,0,2.453053325,1.1826635675,-0.7781689105 H,0,3.2371806173,-0.3356138907,-0.3137367237 H,0,2.2236040393,-0.2690183629,-1.764023331 C,0,1.1287278986,-0.2514416006,0.0877641749 H,0,1.2661782717,0.0328818498,1.1325603386 C,0,-0.1725080493,0.3959375343,-0.4457611872 H,0,-0.2021956921,0.22936345,-1.5257104935 C,0,-1.4087103741,-0.1809040823,0.1926422842 H,0,-1.6803498693,0.320108938,1.1188702248 H,0,-0.8775852681,-1.3157616266,0.6882343299 C,0,-2.5536010495,-0.5475602407,-0.7065689201 H,0,-2.2321472594,-1.2325490074,-1.4920324654 H,0,-3.3653966911,-1.0161623062,-0.1530996365 H,0,-2.9540680492,0.3473314976,-1.1948123662 O,0,0.9518726857,-1.6567814578,0.0125676637 O,0,0.0175108658,-2.0278602036,0.9700314419 H,0,-0.8003718874,2.6976953506,1.1180069691 O,0,-0.1044554327,1.8211308628,-0.3793906779 O,0,0.0222236482,2.2170299066,0.985853861 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5482 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4184 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5062 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4284 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0875 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5013 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.178 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3883 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9619 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4271 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9018 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6302 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.469 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7259 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.474 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5968 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4681 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.6907 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.5682 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0737 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.9377 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.9314 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.4313 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.5583 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.1716 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7613 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.4929 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.6751 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.9277 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.7483 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.6051 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.0995 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.674 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.2611 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.3978 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4509 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.8009 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.1902 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 100.6514 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.9944 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.1952 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.442 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 57.5852 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 175.1972 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.4752 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 177.5025 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -64.8855 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.8999 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -62.0728 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 55.5391 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 46.7765 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 167.7182 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -63.4394 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 171.1304 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -67.9279 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 60.9144 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -71.2105 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 49.7312 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 178.5736 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.4633 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.5001 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.2483 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 87.2791 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -133.8928 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -153.1225 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -14.2945 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -40.2497 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 98.5784 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -62.5962 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -176.5855 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 65.6477 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 54.9445 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 176.101 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -64.0728 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -167.3033 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -46.1468 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 73.6793 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 53.9689 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -115.6192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338410 0.100912 -0.744627 2 1 0 2.453053 1.182664 -0.778169 3 1 0 3.237181 -0.335614 -0.313737 4 1 0 2.223604 -0.269018 -1.764023 5 6 0 1.128728 -0.251442 0.087764 6 1 0 1.266178 0.032882 1.132560 7 6 0 -0.172508 0.395938 -0.445761 8 1 0 -0.202196 0.229363 -1.525710 9 6 0 -1.408710 -0.180904 0.192642 10 1 0 -1.680350 0.320109 1.118870 11 1 0 -0.877585 -1.315762 0.688234 12 6 0 -2.553601 -0.547560 -0.706569 13 1 0 -2.232147 -1.232549 -1.492032 14 1 0 -3.365397 -1.016162 -0.153100 15 1 0 -2.954068 0.347331 -1.194812 16 8 0 0.951873 -1.656781 0.012568 17 8 0 0.017511 -2.027860 0.970031 18 1 0 -0.800372 2.697695 1.118007 19 8 0 -0.104455 1.821131 -0.379391 20 8 0 0.022224 2.217030 0.985854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088327 0.000000 3 H 1.088122 1.770796 0.000000 4 H 1.090504 1.769728 1.770622 0.000000 5 C 1.510086 2.135494 2.147990 2.151320 0.000000 6 H 2.162901 2.526174 2.472330 3.065617 1.091481 7 C 2.545795 2.760979 3.489781 2.814487 1.548213 8 H 2.661066 2.918552 3.690175 2.487907 2.146120 9 C 3.872829 4.208920 4.675966 4.126744 2.540584 10 H 4.435211 4.629015 5.163762 4.888661 3.046435 11 H 3.795086 4.414252 4.346945 4.089818 2.349177 12 C 4.934951 5.297678 5.807959 4.900764 3.778650 13 H 4.819412 5.319206 5.666253 4.566847 3.841069 14 H 5.842189 6.251392 6.639501 5.864318 4.565081 15 H 5.317304 5.487106 6.290808 5.245205 4.321198 16 O 2.363327 3.307757 2.659810 2.588332 1.418419 17 O 3.585847 4.392668 3.857205 3.928795 2.273513 18 H 4.479357 4.059012 5.249065 5.123663 3.671544 19 O 3.010007 2.665992 3.977737 3.421373 2.456528 20 O 3.582909 3.176574 4.305912 4.311419 2.850310 6 7 8 9 10 6 H 0.000000 7 C 2.166270 0.000000 8 H 3.043211 1.093123 0.000000 9 C 2.843269 1.506155 2.139330 0.000000 10 H 2.960526 2.174260 3.031003 1.087520 0.000000 11 H 2.571378 2.170943 2.783005 1.347445 1.872418 12 C 4.279021 2.574454 2.608392 1.501264 2.201737 13 H 4.552811 2.826440 2.501804 2.149915 3.087400 14 H 4.919848 3.503458 3.666229 2.155415 2.498582 15 H 4.829702 2.881062 2.774205 2.142940 2.641255 16 O 2.051374 2.384943 2.693644 2.789802 3.472837 17 O 2.415004 2.813427 3.372248 2.459611 2.901352 18 H 3.372250 2.852661 3.666022 3.084268 2.535208 19 O 2.713387 1.428360 1.964008 2.456918 2.642214 20 O 2.517826 2.324612 3.210785 2.902903 2.552403 11 12 13 14 15 11 H 0.000000 12 C 2.311847 0.000000 13 H 2.568137 1.090640 0.000000 14 H 2.643257 1.088544 1.767433 0.000000 15 H 3.259375 1.095256 1.762252 1.764503 0.000000 16 O 1.979832 3.746448 3.547080 4.367683 4.553088 17 O 1.178003 3.407770 3.428592 3.705269 4.377027 18 H 4.037140 4.115164 4.930427 4.689115 3.938496 19 O 3.402594 3.422873 3.884586 4.328415 3.310180 20 O 3.657711 4.140305 4.808503 4.819411 4.136350 16 17 18 19 20 16 O 0.000000 17 O 1.388333 0.000000 18 H 4.822222 4.798094 0.000000 19 O 3.655863 4.080508 1.869456 0.000000 20 O 4.100969 4.244922 0.961856 1.427122 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340047 0.092464 -0.730531 2 1 0 2.455420 1.174182 -0.762625 3 1 0 3.236376 -0.344872 -0.295398 4 1 0 2.230264 -0.276597 -1.750796 5 6 0 1.125941 -0.259919 0.095382 6 1 0 1.258193 0.023503 1.141094 7 6 0 -0.172214 0.388562 -0.444275 8 1 0 -0.196464 0.222861 -1.524494 9 6 0 -1.411964 -0.188141 0.187339 10 1 0 -1.688077 0.312278 1.112564 11 1 0 -0.883967 -1.323669 0.684736 12 6 0 -2.552430 -0.553486 -0.718007 13 1 0 -2.227318 -1.238019 -1.502362 14 1 0 -3.367288 -1.022104 -0.169070 15 1 0 -2.949932 0.342002 -1.207579 16 8 0 0.948745 -1.665106 0.018163 17 8 0 0.009307 -2.036457 0.970540 18 1 0 -0.806876 2.689405 1.118095 19 8 0 -0.103764 1.813667 -0.376422 20 8 0 0.016136 2.208416 0.989767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6226459 1.5502666 0.9863367 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2171239430 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2052593564 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts19.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 = 0.7585 S= 0.5043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817401823 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.81689674D+02 **** Warning!!: The largest beta MO coefficient is 0.76653601D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.66D+01 3.21D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D+01 3.80D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.48D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-02 1.06D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.60D-04 1.36D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-06 9.56D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D-08 9.95D-06. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-10 1.25D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-14 1.34D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 89.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33017 -19.32413 -19.32196 -19.31114 -10.35768 Alpha occ. eigenvalues -- -10.34854 -10.31757 -10.29527 -10.28269 -1.25321 Alpha occ. eigenvalues -- -1.24822 -1.03737 -0.99714 -0.91022 -0.85159 Alpha occ. eigenvalues -- -0.79650 -0.71237 -0.71076 -0.64420 -0.63078 Alpha occ. eigenvalues -- -0.58550 -0.57580 -0.56675 -0.55325 -0.53211 Alpha occ. eigenvalues -- -0.51153 -0.49286 -0.48946 -0.47837 -0.46212 Alpha occ. eigenvalues -- -0.45439 -0.44485 -0.43298 -0.40398 -0.36875 Alpha occ. eigenvalues -- -0.35073 -0.31065 Alpha virt. eigenvalues -- 0.02457 0.03518 0.03670 0.04261 0.05262 Alpha virt. eigenvalues -- 0.05512 0.05908 0.06195 0.06978 0.07711 Alpha virt. eigenvalues -- 0.07980 0.08888 0.10333 0.10481 0.11043 Alpha virt. eigenvalues -- 0.11412 0.11622 0.12342 0.12991 0.13505 Alpha virt. eigenvalues -- 0.13653 0.13967 0.14377 0.14760 0.15092 Alpha virt. eigenvalues -- 0.15382 0.16136 0.16493 0.16777 0.17626 Alpha virt. eigenvalues -- 0.17713 0.19252 0.19472 0.20499 0.20949 Alpha virt. eigenvalues -- 0.21036 0.21627 0.22381 0.22923 0.23386 Alpha virt. eigenvalues -- 0.23620 0.24034 0.24820 0.25138 0.25542 Alpha virt. eigenvalues -- 0.26246 0.26483 0.26985 0.27370 0.28141 Alpha virt. eigenvalues -- 0.28556 0.28793 0.29435 0.30145 0.30478 Alpha virt. eigenvalues -- 0.31201 0.32155 0.32290 0.32824 0.33513 Alpha virt. eigenvalues -- 0.33677 0.34213 0.34832 0.35284 0.35975 Alpha virt. eigenvalues -- 0.36583 0.36947 0.37234 0.37439 0.37967 Alpha virt. eigenvalues -- 0.38138 0.38998 0.39317 0.39912 0.40112 Alpha virt. eigenvalues -- 0.40868 0.41156 0.41584 0.41841 0.42376 Alpha virt. eigenvalues -- 0.42625 0.43438 0.44011 0.44394 0.44924 Alpha virt. eigenvalues -- 0.45313 0.45616 0.46002 0.46628 0.47336 Alpha virt. eigenvalues -- 0.48311 0.48642 0.49246 0.50508 0.50700 Alpha virt. eigenvalues -- 0.50829 0.51238 0.51929 0.52697 0.53086 Alpha virt. eigenvalues -- 0.53344 0.54214 0.54752 0.54903 0.55357 Alpha virt. eigenvalues -- 0.55824 0.56232 0.57605 0.57988 0.58814 Alpha virt. eigenvalues -- 0.58966 0.59530 0.59760 0.60785 0.61649 Alpha virt. eigenvalues -- 0.62033 0.62695 0.63269 0.63850 0.65129 Alpha virt. eigenvalues -- 0.65635 0.66641 0.66928 0.68579 0.69232 Alpha virt. eigenvalues -- 0.70692 0.71605 0.72281 0.72891 0.73740 Alpha virt. eigenvalues -- 0.73920 0.74645 0.76036 0.76523 0.76772 Alpha virt. eigenvalues -- 0.77851 0.78634 0.79654 0.79794 0.80285 Alpha virt. eigenvalues -- 0.80637 0.81415 0.81980 0.82890 0.83484 Alpha virt. eigenvalues -- 0.83756 0.84199 0.85533 0.86054 0.87063 Alpha virt. eigenvalues -- 0.87283 0.87632 0.88248 0.89038 0.89653 Alpha virt. eigenvalues -- 0.90179 0.90773 0.91538 0.91756 0.92397 Alpha virt. eigenvalues -- 0.92612 0.93305 0.94018 0.94854 0.95863 Alpha virt. eigenvalues -- 0.96284 0.96730 0.97427 0.97888 0.98419 Alpha virt. eigenvalues -- 0.99346 0.99756 1.00286 1.01514 1.01962 Alpha virt. eigenvalues -- 1.02627 1.03323 1.03942 1.04657 1.05084 Alpha virt. eigenvalues -- 1.05889 1.06482 1.06887 1.07957 1.08962 Alpha virt. eigenvalues -- 1.09723 1.10585 1.11089 1.11535 1.12333 Alpha virt. eigenvalues -- 1.13112 1.13394 1.13529 1.15241 1.15779 Alpha virt. eigenvalues -- 1.16376 1.17327 1.17504 1.17982 1.19232 Alpha virt. eigenvalues -- 1.20050 1.20768 1.21412 1.22122 1.22778 Alpha virt. eigenvalues -- 1.23368 1.23841 1.25674 1.26233 1.26869 Alpha virt. eigenvalues -- 1.27343 1.27758 1.28656 1.29357 1.30311 Alpha virt. eigenvalues -- 1.31086 1.32139 1.33267 1.34018 1.34203 Alpha virt. eigenvalues -- 1.36049 1.36342 1.36568 1.37549 1.38295 Alpha virt. eigenvalues -- 1.39903 1.41331 1.41649 1.43007 1.43125 Alpha virt. eigenvalues -- 1.43845 1.45295 1.45715 1.46906 1.47125 Alpha virt. eigenvalues -- 1.47871 1.48940 1.50071 1.50413 1.51173 Alpha virt. eigenvalues -- 1.52709 1.52942 1.53680 1.54106 1.55161 Alpha virt. eigenvalues -- 1.55407 1.56240 1.57181 1.58115 1.58231 Alpha virt. eigenvalues -- 1.58549 1.59121 1.59437 1.60633 1.60876 Alpha virt. eigenvalues -- 1.63156 1.63370 1.63676 1.64721 1.65293 Alpha virt. eigenvalues -- 1.66489 1.66985 1.67412 1.68438 1.69189 Alpha virt. eigenvalues -- 1.69355 1.70696 1.71311 1.71603 1.72821 Alpha virt. eigenvalues -- 1.73454 1.73980 1.74648 1.75398 1.77195 Alpha virt. eigenvalues -- 1.77580 1.78348 1.78809 1.79377 1.80268 Alpha virt. eigenvalues -- 1.82157 1.82909 1.83914 1.84268 1.85442 Alpha virt. eigenvalues -- 1.87178 1.87850 1.88472 1.89398 1.89447 Alpha virt. eigenvalues -- 1.91474 1.91985 1.92105 1.93802 1.94210 Alpha virt. eigenvalues -- 1.96306 1.96952 1.98843 1.99917 2.00713 Alpha virt. eigenvalues -- 2.01792 2.02955 2.04447 2.05379 2.06631 Alpha virt. eigenvalues -- 2.07601 2.09632 2.10304 2.10551 2.11594 Alpha virt. eigenvalues -- 2.12582 2.13168 2.13629 2.14957 2.15680 Alpha virt. eigenvalues -- 2.16706 2.18209 2.19417 2.20832 2.20972 Alpha virt. eigenvalues -- 2.21797 2.22765 2.24556 2.25605 2.26321 Alpha virt. eigenvalues -- 2.28195 2.30129 2.30762 2.32028 2.33449 Alpha virt. eigenvalues -- 2.33998 2.35657 2.37993 2.38460 2.40141 Alpha virt. eigenvalues -- 2.41011 2.42237 2.42577 2.45287 2.46090 Alpha virt. eigenvalues -- 2.48131 2.50550 2.51516 2.52302 2.53145 Alpha virt. eigenvalues -- 2.53951 2.55520 2.55980 2.59060 2.62198 Alpha virt. eigenvalues -- 2.64883 2.66472 2.66655 2.69287 2.70538 Alpha virt. eigenvalues -- 2.71951 2.72788 2.74484 2.76454 2.79305 Alpha virt. eigenvalues -- 2.81737 2.82544 2.83155 2.83947 2.87641 Alpha virt. eigenvalues -- 2.88233 2.88943 2.91048 2.94766 2.95685 Alpha virt. eigenvalues -- 2.96384 2.98526 3.01007 3.01445 3.02360 Alpha virt. eigenvalues -- 3.04461 3.05277 3.11550 3.12520 3.12987 Alpha virt. eigenvalues -- 3.14704 3.16508 3.18120 3.20591 3.22576 Alpha virt. eigenvalues -- 3.23341 3.24711 3.25647 3.26359 3.28447 Alpha virt. eigenvalues -- 3.31129 3.32177 3.32695 3.33637 3.36785 Alpha virt. eigenvalues -- 3.38001 3.39367 3.40346 3.42423 3.43635 Alpha virt. eigenvalues -- 3.43847 3.44413 3.46712 3.48836 3.49142 Alpha virt. eigenvalues -- 3.49331 3.50988 3.51910 3.53550 3.55327 Alpha virt. eigenvalues -- 3.56656 3.57281 3.60413 3.60724 3.62158 Alpha virt. eigenvalues -- 3.62953 3.64981 3.65971 3.66520 3.67497 Alpha virt. eigenvalues -- 3.69532 3.70624 3.71676 3.73265 3.74359 Alpha virt. eigenvalues -- 3.75978 3.76402 3.77713 3.78098 3.80613 Alpha virt. eigenvalues -- 3.81679 3.83693 3.85211 3.87312 3.88831 Alpha virt. eigenvalues -- 3.90483 3.91915 3.92541 3.94067 3.95895 Alpha virt. eigenvalues -- 3.97539 3.98102 3.99277 3.99908 4.01656 Alpha virt. eigenvalues -- 4.03234 4.03911 4.05382 4.06475 4.07836 Alpha virt. eigenvalues -- 4.08070 4.08636 4.10051 4.11855 4.13561 Alpha virt. eigenvalues -- 4.15285 4.16489 4.18090 4.19725 4.20881 Alpha virt. eigenvalues -- 4.21867 4.23322 4.25476 4.26235 4.27407 Alpha virt. eigenvalues -- 4.29227 4.31713 4.32439 4.33088 4.34018 Alpha virt. eigenvalues -- 4.35713 4.36500 4.39069 4.39611 4.41620 Alpha virt. eigenvalues -- 4.43515 4.44967 4.45789 4.48592 4.50311 Alpha virt. eigenvalues -- 4.50648 4.52100 4.54460 4.55301 4.56454 Alpha virt. eigenvalues -- 4.58080 4.59564 4.60082 4.60477 4.63036 Alpha virt. eigenvalues -- 4.64589 4.65282 4.67992 4.68618 4.70320 Alpha virt. eigenvalues -- 4.71371 4.74809 4.76696 4.77851 4.79319 Alpha virt. eigenvalues -- 4.81973 4.84196 4.84840 4.86665 4.87548 Alpha virt. eigenvalues -- 4.92245 4.93598 4.94546 4.97505 4.98585 Alpha virt. eigenvalues -- 5.00160 5.01848 5.02662 5.04075 5.05379 Alpha virt. eigenvalues -- 5.05667 5.07395 5.07826 5.09506 5.10566 Alpha virt. eigenvalues -- 5.11844 5.13301 5.16071 5.17289 5.19485 Alpha virt. eigenvalues -- 5.22055 5.23909 5.24688 5.25160 5.28374 Alpha virt. eigenvalues -- 5.29365 5.31036 5.31252 5.32390 5.34430 Alpha virt. eigenvalues -- 5.37071 5.41382 5.43306 5.44367 5.48157 Alpha virt. eigenvalues -- 5.48493 5.50285 5.55945 5.58320 5.59206 Alpha virt. eigenvalues -- 5.63177 5.64837 5.66855 5.70449 5.73629 Alpha virt. eigenvalues -- 5.75148 5.77135 5.83395 5.83504 5.85275 Alpha virt. eigenvalues -- 5.89953 5.93042 5.94991 5.95541 5.98277 Alpha virt. eigenvalues -- 6.01654 6.05124 6.05862 6.12936 6.19685 Alpha virt. eigenvalues -- 6.22514 6.24257 6.30764 6.32218 6.35261 Alpha virt. eigenvalues -- 6.37487 6.40857 6.44181 6.45563 6.49821 Alpha virt. eigenvalues -- 6.52835 6.54759 6.55762 6.56898 6.59422 Alpha virt. eigenvalues -- 6.62791 6.65634 6.67148 6.69749 6.72038 Alpha virt. eigenvalues -- 6.74096 6.74562 6.80296 6.82272 6.86922 Alpha virt. eigenvalues -- 6.90496 6.91759 6.96208 6.97933 7.01006 Alpha virt. eigenvalues -- 7.01424 7.03483 7.05532 7.09515 7.11034 Alpha virt. eigenvalues -- 7.12130 7.13545 7.16652 7.20178 7.22657 Alpha virt. eigenvalues -- 7.26763 7.34894 7.37082 7.43437 7.47723 Alpha virt. eigenvalues -- 7.53525 7.56941 7.61709 7.74271 7.82039 Alpha virt. eigenvalues -- 7.86287 7.96775 8.06328 8.19817 8.35511 Alpha virt. eigenvalues -- 8.45563 14.36379 14.87989 15.34371 15.71873 Alpha virt. eigenvalues -- 17.26744 17.78737 18.03815 18.68103 18.98519 Beta occ. eigenvalues -- -19.32918 -19.32416 -19.32024 -19.30030 -10.35787 Beta occ. eigenvalues -- -10.34826 -10.31015 -10.29537 -10.28270 -1.25031 Beta occ. eigenvalues -- -1.23673 -1.03527 -0.97957 -0.89744 -0.84616 Beta occ. eigenvalues -- -0.79412 -0.70778 -0.69908 -0.63351 -0.62640 Beta occ. eigenvalues -- -0.58044 -0.56731 -0.55665 -0.54411 -0.52556 Beta occ. eigenvalues -- -0.49989 -0.49110 -0.47965 -0.47668 -0.45640 Beta occ. eigenvalues -- -0.45122 -0.43501 -0.41876 -0.39440 -0.36344 Beta occ. eigenvalues -- -0.33332 Beta virt. eigenvalues -- -0.05027 0.02545 0.03608 0.03706 0.04335 Beta virt. eigenvalues -- 0.05339 0.05555 0.05982 0.06279 0.07079 Beta virt. eigenvalues -- 0.07750 0.08104 0.08973 0.10431 0.10608 Beta virt. eigenvalues -- 0.11151 0.11488 0.11716 0.12405 0.13100 Beta virt. eigenvalues -- 0.13586 0.13821 0.14068 0.14665 0.14900 Beta virt. eigenvalues -- 0.15214 0.15467 0.16222 0.16538 0.16842 Beta virt. eigenvalues -- 0.17735 0.17916 0.19385 0.19615 0.20707 Beta virt. eigenvalues -- 0.21082 0.21160 0.21848 0.22515 0.23183 Beta virt. eigenvalues -- 0.23595 0.23809 0.24124 0.24931 0.25205 Beta virt. eigenvalues -- 0.25669 0.26352 0.26598 0.27296 0.27659 Beta virt. eigenvalues -- 0.28257 0.28720 0.29165 0.29527 0.30244 Beta virt. eigenvalues -- 0.30539 0.31346 0.32247 0.32450 0.32910 Beta virt. eigenvalues -- 0.33649 0.33750 0.34287 0.34978 0.35359 Beta virt. eigenvalues -- 0.36137 0.36842 0.37042 0.37289 0.37585 Beta virt. eigenvalues -- 0.38089 0.38401 0.39068 0.39464 0.40018 Beta virt. eigenvalues -- 0.40499 0.40992 0.41239 0.41756 0.42128 Beta virt. eigenvalues -- 0.42480 0.42778 0.43489 0.44123 0.44546 Beta virt. eigenvalues -- 0.45104 0.45599 0.45763 0.46152 0.46785 Beta virt. eigenvalues -- 0.47438 0.48415 0.48840 0.49347 0.50580 Beta virt. eigenvalues -- 0.50871 0.50930 0.51384 0.52018 0.52889 Beta virt. eigenvalues -- 0.53163 0.53421 0.54456 0.54895 0.55099 Beta virt. eigenvalues -- 0.55615 0.56059 0.56396 0.57640 0.58143 Beta virt. eigenvalues -- 0.58914 0.59064 0.59604 0.59847 0.60936 Beta virt. eigenvalues -- 0.61816 0.62162 0.62917 0.63308 0.63986 Beta virt. eigenvalues -- 0.65227 0.65755 0.66728 0.66982 0.68644 Beta virt. eigenvalues -- 0.69323 0.70798 0.71751 0.72378 0.73035 Beta virt. eigenvalues -- 0.73826 0.74010 0.74718 0.76133 0.76596 Beta virt. eigenvalues -- 0.76822 0.77937 0.78752 0.79783 0.79982 Beta virt. eigenvalues -- 0.80403 0.80709 0.81562 0.82091 0.82992 Beta virt. eigenvalues -- 0.83554 0.83894 0.84279 0.85588 0.86113 Beta virt. eigenvalues -- 0.87141 0.87370 0.87746 0.88361 0.89144 Beta virt. eigenvalues -- 0.89743 0.90246 0.90842 0.91582 0.91867 Beta virt. eigenvalues -- 0.92600 0.92690 0.93400 0.94121 0.94992 Beta virt. eigenvalues -- 0.95962 0.96381 0.96789 0.97556 0.98085 Beta virt. eigenvalues -- 0.98536 0.99426 0.99831 1.00404 1.01519 Beta virt. eigenvalues -- 1.02059 1.02752 1.03396 1.04101 1.04778 Beta virt. eigenvalues -- 1.05111 1.06029 1.06681 1.06959 1.08068 Beta virt. eigenvalues -- 1.09083 1.09842 1.10649 1.11164 1.11686 Beta virt. eigenvalues -- 1.12410 1.13216 1.13420 1.13565 1.15286 Beta virt. eigenvalues -- 1.15829 1.16487 1.17395 1.17545 1.18134 Beta virt. eigenvalues -- 1.19297 1.20103 1.20837 1.21485 1.22162 Beta virt. eigenvalues -- 1.22954 1.23571 1.23907 1.25790 1.26257 Beta virt. eigenvalues -- 1.26947 1.27365 1.27808 1.28713 1.29417 Beta virt. eigenvalues -- 1.30541 1.31140 1.32189 1.33312 1.34074 Beta virt. eigenvalues -- 1.34248 1.36098 1.36381 1.36629 1.37655 Beta virt. eigenvalues -- 1.38351 1.39976 1.41432 1.41702 1.43086 Beta virt. eigenvalues -- 1.43222 1.43879 1.45395 1.45807 1.47052 Beta virt. eigenvalues -- 1.47374 1.48029 1.48998 1.50203 1.50510 Beta virt. eigenvalues -- 1.51307 1.52932 1.53044 1.53769 1.54218 Beta virt. eigenvalues -- 1.55264 1.55473 1.56344 1.57328 1.58217 Beta virt. eigenvalues -- 1.58369 1.58664 1.59308 1.59582 1.60702 Beta virt. eigenvalues -- 1.61095 1.63279 1.63474 1.63776 1.64909 Beta virt. eigenvalues -- 1.65347 1.66668 1.67296 1.67562 1.68549 Beta virt. eigenvalues -- 1.69326 1.69622 1.70812 1.71469 1.71808 Beta virt. eigenvalues -- 1.72978 1.73663 1.74198 1.74831 1.75491 Beta virt. eigenvalues -- 1.77272 1.77756 1.78495 1.79222 1.79516 Beta virt. eigenvalues -- 1.80369 1.82273 1.83010 1.84051 1.84415 Beta virt. eigenvalues -- 1.85592 1.87281 1.88043 1.88728 1.89492 Beta virt. eigenvalues -- 1.89642 1.91662 1.92095 1.92304 1.93941 Beta virt. eigenvalues -- 1.94443 1.96487 1.97037 1.99059 2.00100 Beta virt. eigenvalues -- 2.00955 2.02070 2.03141 2.04574 2.05525 Beta virt. eigenvalues -- 2.06869 2.07799 2.09791 2.10402 2.10779 Beta virt. eigenvalues -- 2.11655 2.12745 2.13352 2.13761 2.15151 Beta virt. eigenvalues -- 2.15976 2.16878 2.18380 2.19699 2.21046 Beta virt. eigenvalues -- 2.21282 2.22030 2.22915 2.24742 2.25848 Beta virt. eigenvalues -- 2.26531 2.28599 2.30284 2.31013 2.32193 Beta virt. eigenvalues -- 2.33612 2.34260 2.35878 2.38205 2.38708 Beta virt. eigenvalues -- 2.40460 2.41175 2.42621 2.42836 2.45485 Beta virt. eigenvalues -- 2.46284 2.48373 2.50948 2.51777 2.52675 Beta virt. eigenvalues -- 2.53541 2.54142 2.55814 2.56446 2.59290 Beta virt. eigenvalues -- 2.62354 2.65156 2.66644 2.66786 2.69699 Beta virt. eigenvalues -- 2.70780 2.72132 2.72926 2.74678 2.76697 Beta virt. eigenvalues -- 2.79540 2.82233 2.82768 2.83461 2.84162 Beta virt. eigenvalues -- 2.87844 2.88460 2.89207 2.91360 2.95091 Beta virt. eigenvalues -- 2.96099 2.97084 2.98741 3.01551 3.01607 Beta virt. eigenvalues -- 3.02494 3.04651 3.05456 3.11766 3.12652 Beta virt. eigenvalues -- 3.13282 3.15000 3.16681 3.18266 3.20853 Beta virt. eigenvalues -- 3.22772 3.23739 3.25037 3.25810 3.26596 Beta virt. eigenvalues -- 3.28677 3.31442 3.32404 3.32995 3.33816 Beta virt. eigenvalues -- 3.37258 3.38279 3.39591 3.40650 3.42672 Beta virt. eigenvalues -- 3.43920 3.44150 3.44787 3.47017 3.49024 Beta virt. eigenvalues -- 3.49387 3.49638 3.51344 3.52193 3.53861 Beta virt. eigenvalues -- 3.55688 3.56930 3.57666 3.60694 3.60951 Beta virt. eigenvalues -- 3.62476 3.63291 3.65299 3.66265 3.66722 Beta virt. eigenvalues -- 3.67710 3.69740 3.71039 3.72025 3.73522 Beta virt. eigenvalues -- 3.74747 3.76152 3.76866 3.77904 3.78290 Beta virt. eigenvalues -- 3.80966 3.82444 3.84009 3.85413 3.87768 Beta virt. eigenvalues -- 3.89022 3.90690 3.92382 3.93063 3.94263 Beta virt. eigenvalues -- 3.96273 3.97721 3.98377 3.99498 4.00057 Beta virt. eigenvalues -- 4.01883 4.03643 4.04240 4.05719 4.06720 Beta virt. eigenvalues -- 4.08110 4.08317 4.08823 4.10282 4.12111 Beta virt. eigenvalues -- 4.13700 4.15566 4.16751 4.18768 4.20006 Beta virt. eigenvalues -- 4.21203 4.22161 4.23687 4.25558 4.26496 Beta virt. eigenvalues -- 4.27645 4.29561 4.31952 4.32858 4.33488 Beta virt. eigenvalues -- 4.34180 4.35948 4.36767 4.39484 4.40135 Beta virt. eigenvalues -- 4.41711 4.43867 4.45174 4.46019 4.48838 Beta virt. eigenvalues -- 4.50440 4.50996 4.52281 4.54769 4.55469 Beta virt. eigenvalues -- 4.56825 4.58382 4.59768 4.60361 4.60633 Beta virt. eigenvalues -- 4.63272 4.64714 4.65600 4.68183 4.68659 Beta virt. eigenvalues -- 4.70470 4.71634 4.75014 4.76953 4.78075 Beta virt. eigenvalues -- 4.79718 4.82052 4.84572 4.84969 4.87075 Beta virt. eigenvalues -- 4.87752 4.92498 4.93943 4.94680 4.97777 Beta virt. eigenvalues -- 4.98700 5.00333 5.02074 5.02855 5.04364 Beta virt. eigenvalues -- 5.05558 5.06145 5.07568 5.08218 5.09680 Beta virt. eigenvalues -- 5.10694 5.11928 5.13594 5.16173 5.17356 Beta virt. eigenvalues -- 5.19817 5.22204 5.23997 5.24931 5.25357 Beta virt. eigenvalues -- 5.28549 5.29629 5.31350 5.31564 5.32630 Beta virt. eigenvalues -- 5.34599 5.37267 5.41556 5.43496 5.44512 Beta virt. eigenvalues -- 5.48438 5.48967 5.50439 5.56108 5.58606 Beta virt. eigenvalues -- 5.59391 5.63389 5.65061 5.67175 5.70709 Beta virt. eigenvalues -- 5.74360 5.75584 5.77462 5.83695 5.84318 Beta virt. eigenvalues -- 5.85668 5.90128 5.93289 5.95079 5.95895 Beta virt. eigenvalues -- 5.98502 6.02023 6.05287 6.06020 6.13307 Beta virt. eigenvalues -- 6.19820 6.22934 6.24547 6.30923 6.32740 Beta virt. eigenvalues -- 6.35725 6.38078 6.41382 6.44722 6.46106 Beta virt. eigenvalues -- 6.50008 6.52934 6.55061 6.56148 6.57018 Beta virt. eigenvalues -- 6.59726 6.63637 6.66038 6.67825 6.69985 Beta virt. eigenvalues -- 6.73375 6.74357 6.75225 6.80480 6.82671 Beta virt. eigenvalues -- 6.87191 6.90877 6.93320 6.96614 6.98058 Beta virt. eigenvalues -- 7.01235 7.01627 7.04273 7.06953 7.09866 Beta virt. eigenvalues -- 7.11591 7.12707 7.14939 7.17543 7.20469 Beta virt. eigenvalues -- 7.24308 7.27914 7.35435 7.37868 7.44634 Beta virt. eigenvalues -- 7.48285 7.54443 7.57639 7.63243 7.74703 Beta virt. eigenvalues -- 7.82690 7.87211 7.98981 8.07760 8.19885 Beta virt. eigenvalues -- 8.35592 8.46087 14.37760 14.88200 15.34438 Beta virt. eigenvalues -- 15.72009 17.27170 17.78805 18.03864 18.68585 Beta virt. eigenvalues -- 18.98688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.319569 0.371892 0.437593 0.438459 -0.299475 -0.132543 2 H 0.371892 0.346014 -0.006234 -0.004414 0.006392 0.005349 3 H 0.437593 -0.006234 0.378681 -0.002590 -0.049889 -0.012084 4 H 0.438459 -0.004414 -0.002590 0.420918 -0.025736 -0.014441 5 C -0.299475 0.006392 -0.049889 -0.025736 5.944918 0.388779 6 H -0.132543 0.005349 -0.012084 -0.014441 0.388779 0.547354 7 C -0.007609 -0.014030 -0.006429 -0.042473 -0.420021 -0.042610 8 H -0.064302 -0.009184 0.003838 -0.035869 -0.161592 0.002915 9 C -0.004262 0.000644 -0.001898 0.013030 0.198596 0.007869 10 H 0.002313 -0.001138 -0.000217 0.001404 -0.028596 -0.013634 11 H 0.007389 0.001008 0.000573 0.000456 -0.035260 0.015118 12 C -0.007434 -0.001347 -0.000972 0.000445 0.017242 0.000914 13 H 0.000609 -0.000162 0.000055 0.000394 0.016401 0.001093 14 H -0.000085 -0.000060 -0.000056 -0.000186 -0.006838 -0.001378 15 H 0.000430 -0.000099 0.000030 0.000230 0.006323 0.000318 16 O 0.082663 -0.003925 0.014615 0.009131 -0.202950 -0.110554 17 O -0.022447 0.002073 -0.002278 -0.004045 -0.063025 0.026909 18 H -0.002811 -0.000617 -0.000251 -0.000080 0.008999 0.003063 19 O -0.002032 0.018605 0.002543 -0.001734 0.101317 -0.003013 20 O 0.020481 0.006274 0.001445 0.000731 0.005186 -0.012384 7 8 9 10 11 12 1 C -0.007609 -0.064302 -0.004262 0.002313 0.007389 -0.007434 2 H -0.014030 -0.009184 0.000644 -0.001138 0.001008 -0.001347 3 H -0.006429 0.003838 -0.001898 -0.000217 0.000573 -0.000972 4 H -0.042473 -0.035869 0.013030 0.001404 0.000456 0.000445 5 C -0.420021 -0.161592 0.198596 -0.028596 -0.035260 0.017242 6 H -0.042610 0.002915 0.007869 -0.013634 0.015118 0.000914 7 C 6.805084 0.184957 -0.393051 -0.196784 0.072417 -0.046376 8 H 0.184957 0.806405 -0.184907 0.021928 0.003431 -0.000947 9 C -0.393051 -0.184907 6.525227 0.390287 0.126191 -0.067953 10 H -0.196784 0.021928 0.390287 0.588632 -0.038662 -0.041319 11 H 0.072417 0.003431 0.126191 -0.038662 0.395255 -0.027286 12 C -0.046376 -0.000947 -0.067953 -0.041319 -0.027286 5.914548 13 H -0.014734 -0.012797 0.017597 -0.015352 -0.004821 0.364404 14 H 0.003556 0.004013 -0.022727 0.000043 -0.006599 0.432962 15 H -0.024364 -0.010265 0.001417 -0.002870 -0.002825 0.393297 16 O 0.066900 0.051306 0.019500 0.013918 0.005262 -0.002087 17 O 0.110911 -0.007117 -0.250104 -0.026283 0.051356 -0.004004 18 H -0.022452 0.001064 0.016759 0.015724 -0.000622 0.000022 19 O -0.493582 0.056280 0.092150 0.020391 -0.012587 0.002532 20 O -0.154567 -0.009478 -0.030696 0.032731 -0.004573 0.008980 13 14 15 16 17 18 1 C 0.000609 -0.000085 0.000430 0.082663 -0.022447 -0.002811 2 H -0.000162 -0.000060 -0.000099 -0.003925 0.002073 -0.000617 3 H 0.000055 -0.000056 0.000030 0.014615 -0.002278 -0.000251 4 H 0.000394 -0.000186 0.000230 0.009131 -0.004045 -0.000080 5 C 0.016401 -0.006838 0.006323 -0.202950 -0.063025 0.008999 6 H 0.001093 -0.001378 0.000318 -0.110554 0.026909 0.003063 7 C -0.014734 0.003556 -0.024364 0.066900 0.110911 -0.022452 8 H -0.012797 0.004013 -0.010265 0.051306 -0.007117 0.001064 9 C 0.017597 -0.022727 0.001417 0.019500 -0.250104 0.016759 10 H -0.015352 0.000043 -0.002870 0.013918 -0.026283 0.015724 11 H -0.004821 -0.006599 -0.002825 0.005262 0.051356 -0.000622 12 C 0.364404 0.432962 0.393297 -0.002087 -0.004004 0.000022 13 H 0.365070 -0.008591 0.005800 -0.000593 -0.000958 0.000394 14 H -0.008591 0.387334 -0.001001 0.003670 -0.001777 -0.000532 15 H 0.005800 -0.001001 0.345574 -0.001570 0.000806 -0.000368 16 O -0.000593 0.003670 -0.001570 8.777586 -0.255394 -0.001444 17 O -0.000958 -0.001777 0.000806 -0.255394 8.976731 -0.000311 18 H 0.000394 -0.000532 -0.000368 -0.001444 -0.000311 0.655194 19 O -0.004343 0.001746 0.006919 0.001624 0.002013 0.021430 20 O 0.000142 0.000270 0.000060 0.008913 -0.005692 0.155876 19 20 1 C -0.002032 0.020481 2 H 0.018605 0.006274 3 H 0.002543 0.001445 4 H -0.001734 0.000731 5 C 0.101317 0.005186 6 H -0.003013 -0.012384 7 C -0.493582 -0.154567 8 H 0.056280 -0.009478 9 C 0.092150 -0.030696 10 H 0.020391 0.032731 11 H -0.012587 -0.004573 12 C 0.002532 0.008980 13 H -0.004343 0.000142 14 H 0.001746 0.000270 15 H 0.006919 0.000060 16 O 0.001624 0.008913 17 O 0.002013 -0.005692 18 H 0.021430 0.155876 19 O 8.924823 -0.177029 20 O -0.177029 8.446276 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022976 -0.004968 0.007374 0.000849 -0.052174 0.001579 2 H -0.004968 0.001203 -0.001500 0.000036 0.009743 -0.000432 3 H 0.007374 -0.001500 0.002713 0.000442 -0.015746 0.000616 4 H 0.000849 0.000036 0.000442 -0.000235 -0.006163 0.000428 5 C -0.052174 0.009743 -0.015746 -0.006163 0.156744 -0.012849 6 H 0.001579 -0.000432 0.000616 0.000428 -0.012849 0.002546 7 C 0.033530 -0.004248 0.004968 0.005265 -0.076642 0.019108 8 H -0.000429 -0.000046 0.000012 0.000059 -0.001647 -0.000081 9 C -0.018958 0.000745 -0.001396 -0.002467 0.066553 -0.010633 10 H -0.002060 0.000069 -0.000120 -0.000183 0.006126 -0.001373 11 H 0.001914 -0.000165 0.000156 0.000116 -0.012655 0.000355 12 C -0.001172 -0.000060 0.000022 -0.000028 0.002930 -0.000186 13 H -0.000350 0.000031 -0.000038 -0.000072 0.000503 -0.000160 14 H 0.000047 0.000004 0.000006 0.000006 0.000650 0.000020 15 H -0.000037 -0.000010 -0.000004 0.000005 -0.000644 0.000025 16 O 0.005551 -0.000898 0.003355 0.000262 -0.018292 -0.002120 17 O 0.009891 -0.000117 0.000351 0.001166 -0.018973 0.007236 18 H 0.000076 -0.000010 0.000011 0.000006 -0.000162 0.000050 19 O -0.001989 0.000236 -0.000541 -0.000234 0.007782 -0.002918 20 O -0.000585 0.000075 0.000028 -0.000072 -0.001640 -0.000362 7 8 9 10 11 12 1 C 0.033530 -0.000429 -0.018958 -0.002060 0.001914 -0.001172 2 H -0.004248 -0.000046 0.000745 0.000069 -0.000165 -0.000060 3 H 0.004968 0.000012 -0.001396 -0.000120 0.000156 0.000022 4 H 0.005265 0.000059 -0.002467 -0.000183 0.000116 -0.000028 5 C -0.076642 -0.001647 0.066553 0.006126 -0.012655 0.002930 6 H 0.019108 -0.000081 -0.010633 -0.001373 0.000355 -0.000186 7 C 0.087865 -0.000052 -0.114440 -0.018764 0.023844 -0.002245 8 H -0.000052 -0.002148 0.010863 -0.000816 0.001054 -0.001647 9 C -0.114440 0.010863 0.770233 0.037113 -0.035763 -0.000091 10 H -0.018764 -0.000816 0.037113 -0.022795 -0.006392 0.009568 11 H 0.023844 0.001054 -0.035763 -0.006392 -0.090819 -0.002060 12 C -0.002245 -0.001647 -0.000091 0.009568 -0.002060 -0.001697 13 H 0.000505 -0.000170 0.002892 0.000358 0.000188 0.000009 14 H -0.000614 -0.000096 0.000167 -0.001343 0.002851 0.000130 15 H 0.002694 0.000209 -0.007396 0.001038 -0.000723 0.012552 16 O -0.014561 0.001544 0.037000 0.001848 -0.003415 -0.000599 17 O 0.048814 -0.000420 -0.151606 -0.008741 -0.011533 -0.004432 18 H 0.000420 -0.000021 -0.000128 -0.000308 0.000098 -0.000227 19 O -0.026853 0.001171 0.002753 0.004101 -0.004211 0.001486 20 O 0.004981 0.000405 -0.000514 0.000200 0.000321 -0.000530 13 14 15 16 17 18 1 C -0.000350 0.000047 -0.000037 0.005551 0.009891 0.000076 2 H 0.000031 0.000004 -0.000010 -0.000898 -0.000117 -0.000010 3 H -0.000038 0.000006 -0.000004 0.003355 0.000351 0.000011 4 H -0.000072 0.000006 0.000005 0.000262 0.001166 0.000006 5 C 0.000503 0.000650 -0.000644 -0.018292 -0.018973 -0.000162 6 H -0.000160 0.000020 0.000025 -0.002120 0.007236 0.000050 7 C 0.000505 -0.000614 0.002694 -0.014561 0.048814 0.000420 8 H -0.000170 -0.000096 0.000209 0.001544 -0.000420 -0.000021 9 C 0.002892 0.000167 -0.007396 0.037000 -0.151606 -0.000128 10 H 0.000358 -0.001343 0.001038 0.001848 -0.008741 -0.000308 11 H 0.000188 0.002851 -0.000723 -0.003415 -0.011533 0.000098 12 C 0.000009 0.000130 0.012552 -0.000599 -0.004432 -0.000227 13 H 0.003867 0.000593 0.000520 -0.000152 -0.000558 -0.000018 14 H 0.000593 0.001435 -0.000150 -0.000124 -0.000126 -0.000002 15 H 0.000520 -0.000150 0.013320 -0.000319 0.001165 0.000024 16 O -0.000152 -0.000124 -0.000319 0.087354 -0.040220 -0.000018 17 O -0.000558 -0.000126 0.001165 -0.040220 0.575822 0.000128 18 H -0.000018 -0.000002 0.000024 -0.000018 0.000128 -0.000795 19 O 0.000189 0.000049 -0.000391 0.001945 -0.004255 0.000011 20 O -0.000045 0.000046 -0.000080 -0.000172 0.000725 0.000738 19 20 1 C -0.001989 -0.000585 2 H 0.000236 0.000075 3 H -0.000541 0.000028 4 H -0.000234 -0.000072 5 C 0.007782 -0.001640 6 H -0.002918 -0.000362 7 C -0.026853 0.004981 8 H 0.001171 0.000405 9 C 0.002753 -0.000514 10 H 0.004101 0.000200 11 H -0.004211 0.000321 12 C 0.001486 -0.000530 13 H 0.000189 -0.000045 14 H 0.000049 0.000046 15 H -0.000391 -0.000080 16 O 0.001945 -0.000172 17 O -0.004255 0.000725 18 H 0.000011 0.000738 19 O 0.051640 0.000724 20 O 0.000724 -0.004135 Mulliken charges and spin densities: 1 2 1 C -1.138400 0.001066 2 H 0.282958 -0.000311 3 H 0.243524 0.000708 4 H 0.246370 -0.000813 5 C 0.599229 0.033444 6 H 0.342961 0.000848 7 C 0.635256 -0.026426 8 H 0.360322 0.007746 9 C -0.453668 0.584929 10 H 0.277486 -0.002475 11 H 0.454779 -0.136839 12 C -0.935623 0.011725 13 H 0.290393 0.008091 14 H 0.216235 0.003548 15 H 0.282155 0.021799 16 O -0.476572 0.057967 17 O -0.527365 0.404317 18 H 0.150961 -0.000127 19 O -0.558055 0.030695 20 O -0.292947 0.000108 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.365548 0.000650 5 C 0.942190 0.034292 7 C 0.995579 -0.018680 9 C -0.176182 0.582454 12 C -0.146840 0.045163 16 O -0.476572 0.057967 17 O -0.072586 0.267477 19 O -0.558055 0.030695 20 O -0.141986 -0.000019 APT charges: 1 1 C 0.026307 2 H 0.023064 3 H 0.001339 4 H 0.001671 5 C 0.392979 6 H -0.023745 7 C 0.189302 8 H -0.013904 9 C 0.314761 10 H -0.024798 11 H -0.228865 12 C -0.026939 13 H 0.007646 14 H 0.000804 15 H -0.019921 16 O -0.400586 17 O 0.077999 18 H 0.254746 19 O -0.259638 20 O -0.292223 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052382 5 C 0.369235 7 C 0.175398 9 C 0.289963 12 C -0.038411 16 O -0.400586 17 O -0.150866 19 O -0.259638 20 O -0.037477 Electronic spatial extent (au): = 1290.5913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0289 Y= 2.1716 Z= -0.5732 Tot= 3.0267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7303 YY= -61.4998 ZZ= -54.1387 XY= -1.4655 XZ= -1.8510 YZ= 4.1005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0593 YY= -6.7102 ZZ= 0.6509 XY= -1.4655 XZ= -1.8510 YZ= 4.1005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1631 YYY= 25.9377 ZZZ= 3.1947 XYY= -13.9499 XXY= 3.3248 XXZ= 4.3355 XZZ= -1.8042 YZZ= 4.5782 YYZ= 5.8114 XYZ= -4.9679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.1785 YYYY= -617.3480 ZZZZ= -217.4290 XXXY= -6.9729 XXXZ= -2.5250 YYYX= -32.8457 YYYZ= 33.5235 ZZZX= -4.3126 ZZZY= 9.6483 XXYY= -222.5810 XXZZ= -163.1824 YYZZ= -137.5341 XXYZ= 1.2114 YYXZ= -13.9566 ZZXY= -8.3011 N-N= 5.132052593564D+02 E-N=-2.193442531953D+03 KE= 4.949812584180D+02 Exact polarizability: 103.585 -5.593 87.986 1.621 -1.251 76.752 Approx polarizability: 97.011 -6.217 94.613 -0.660 -1.809 90.792 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00040 -0.44654 -0.15933 -0.14895 2 H(1) -0.00013 -0.56389 -0.20121 -0.18809 3 H(1) 0.00031 1.36604 0.48744 0.45566 4 H(1) -0.00003 -0.14122 -0.05039 -0.04711 5 C(13) -0.00249 -2.80464 -1.00077 -0.93553 6 H(1) 0.00115 5.15402 1.83908 1.71920 7 C(13) 0.01306 14.67930 5.23794 4.89649 8 H(1) 0.00067 2.99148 1.06743 0.99785 9 C(13) 0.08106 91.12622 32.51610 30.39643 10 H(1) -0.00566 -25.28449 -9.02213 -8.43400 11 H(1) -0.02498 -111.67469 -39.84830 -37.25067 12 C(13) -0.00580 -6.51589 -2.32503 -2.17347 13 H(1) 0.00434 19.39991 6.92237 6.47111 14 H(1) 0.00155 6.90996 2.46565 2.30492 15 H(1) 0.01823 81.48114 29.07449 27.17918 16 O(17) 0.02391 -14.49497 -5.17217 -4.83500 17 O(17) 0.03196 -19.37174 -6.91232 -6.46172 18 H(1) -0.00002 -0.07699 -0.02747 -0.02568 19 O(17) 0.00696 -4.21710 -1.50476 -1.40667 20 O(17) 0.00163 -0.98593 -0.35180 -0.32887 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002762 -0.001285 -0.001477 2 Atom 0.001723 -0.000074 -0.001650 3 Atom 0.003223 -0.001304 -0.001920 4 Atom 0.001234 -0.001618 0.000384 5 Atom 0.013734 0.007970 -0.021704 6 Atom 0.002647 0.001542 -0.004190 7 Atom 0.001562 -0.009921 0.008360 8 Atom -0.002331 -0.002615 0.004946 9 Atom -0.226152 0.452792 -0.226640 10 Atom -0.033012 0.004861 0.028151 11 Atom 0.014868 0.069367 -0.084235 12 Atom 0.010006 -0.008133 -0.001873 13 Atom -0.003991 -0.003725 0.007715 14 Atom 0.011305 -0.004461 -0.006843 15 Atom 0.000873 0.000048 -0.000920 16 Atom 0.226333 -0.119603 -0.106730 17 Atom 0.475976 0.035988 -0.511964 18 Atom -0.002709 0.004488 -0.001778 19 Atom -0.062212 0.132571 -0.070359 20 Atom -0.000376 0.010164 -0.009788 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001362 -0.003303 -0.001061 2 Atom 0.002155 -0.001389 -0.001266 3 Atom 0.001649 -0.001352 -0.000545 4 Atom 0.000876 -0.003090 -0.001354 5 Atom -0.021513 0.008355 -0.015401 6 Atom 0.005230 0.003474 0.002954 7 Atom 0.001310 0.003889 -0.010513 8 Atom 0.001176 -0.006363 -0.005540 9 Atom -0.306584 0.113543 -0.302287 10 Atom -0.021546 -0.014146 0.019472 11 Atom -0.148731 0.056874 -0.079209 12 Atom -0.012176 0.022696 -0.008334 13 Atom 0.002203 0.007074 0.006158 14 Atom 0.004352 0.003125 0.000212 15 Atom -0.002555 0.007297 -0.003874 16 Atom -0.140955 0.242726 -0.062355 17 Atom -1.176896 0.758330 -0.633978 18 Atom 0.001065 -0.000276 0.002911 19 Atom 0.076896 -0.017362 -0.052176 20 Atom 0.000274 0.002399 -0.001473 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.447 -0.159 -0.149 0.4417 0.1638 0.8821 1 C(13) Bbb -0.0017 -0.228 -0.081 -0.076 -0.3072 0.9514 -0.0229 Bcc 0.0050 0.675 0.241 0.225 0.8429 0.2609 -0.4705 Baa -0.0024 -1.263 -0.451 -0.421 0.0874 0.4172 0.9046 2 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 -0.6227 0.7317 -0.2773 Bcc 0.0038 2.025 0.723 0.675 0.7776 0.5391 -0.3237 Baa -0.0023 -1.223 -0.436 -0.408 0.1520 0.2708 0.9506 3 H(1) Bbb -0.0018 -0.971 -0.346 -0.324 -0.3532 0.9131 -0.2037 Bcc 0.0041 2.194 0.783 0.732 0.9231 0.3048 -0.2344 Baa -0.0026 -1.399 -0.499 -0.467 0.4323 0.5680 0.7003 4 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 -0.5457 0.7831 -0.2983 Bcc 0.0043 2.312 0.825 0.771 0.7179 0.2532 -0.6485 Baa -0.0283 -3.794 -1.354 -1.265 0.0246 0.4033 0.9147 5 C(13) Bbb -0.0089 -1.198 -0.428 -0.400 0.7126 0.6346 -0.2990 Bcc 0.0372 4.992 1.781 1.665 0.7011 -0.6592 0.2718 Baa -0.0058 -3.083 -1.100 -1.028 -0.2744 -0.1848 0.9437 6 H(1) Bbb -0.0032 -1.685 -0.601 -0.562 -0.6545 0.7549 -0.0425 Bcc 0.0089 4.768 1.701 1.590 0.7045 0.6293 0.3281 Baa -0.0152 -2.038 -0.727 -0.680 -0.1682 0.8895 0.4249 7 C(13) Bbb 0.0013 0.174 0.062 0.058 0.9558 0.2526 -0.1504 Bcc 0.0139 1.865 0.665 0.622 0.2411 -0.3808 0.8927 Baa -0.0072 -3.823 -1.364 -1.275 0.6221 0.5351 0.5716 8 H(1) Bbb -0.0037 -1.952 -0.696 -0.651 -0.6539 0.7565 0.0035 Bcc 0.0108 5.775 2.061 1.926 -0.4306 -0.3759 0.8205 Baa -0.3454 -46.353 -16.540 -15.462 0.7617 0.4639 0.4524 9 C(13) Bbb -0.3397 -45.581 -16.264 -15.204 -0.5530 0.1015 0.8270 Bcc 0.6851 91.934 32.804 30.666 -0.3377 0.8801 -0.3338 Baa -0.0431 -23.019 -8.214 -7.678 0.9210 0.3815 0.0785 10 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 -0.2636 0.7589 -0.5954 Bcc 0.0461 24.584 8.772 8.200 -0.2868 0.5277 0.7996 Baa -0.1193 -63.661 -22.716 -21.235 0.2622 0.5419 0.7985 11 H(1) Bbb -0.1047 -55.869 -19.935 -18.636 0.7513 0.4047 -0.5213 Bcc 0.2240 119.529 42.651 39.871 -0.6056 0.7366 -0.3010 Baa -0.0195 -2.617 -0.934 -0.873 -0.6366 -0.1238 0.7612 12 C(13) Bbb -0.0133 -1.788 -0.638 -0.597 0.1870 0.9328 0.3082 Bcc 0.0328 4.405 1.572 1.469 0.7482 -0.3385 0.5707 Baa -0.0076 -4.040 -1.441 -1.347 0.7782 0.3685 -0.5086 13 H(1) Bbb -0.0059 -3.167 -1.130 -1.056 -0.4934 0.8597 -0.1321 Bcc 0.0135 7.206 2.571 2.404 0.3885 0.3537 0.8508 Baa -0.0075 -3.998 -1.426 -1.333 -0.2129 0.2395 0.9473 14 H(1) Bbb -0.0054 -2.889 -1.031 -0.964 -0.1923 0.9403 -0.2809 Bcc 0.0129 6.887 2.457 2.297 0.9580 0.2419 0.1542 Baa -0.0076 -4.059 -1.448 -1.354 -0.6075 0.1878 0.7718 15 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.4501 0.8820 0.1397 Bcc 0.0095 5.056 1.804 1.687 0.6545 -0.4322 0.6204 Baa -0.2360 17.077 6.094 5.696 -0.4928 -0.1363 0.8594 16 O(17) Bbb -0.1637 11.846 4.227 3.951 0.1838 0.9491 0.2559 Bcc 0.3997 -28.923 -10.320 -9.648 0.8505 -0.2840 0.4426 Baa -0.9418 68.147 24.317 22.731 0.5837 0.7984 0.1478 17 O(17) Bbb -0.9226 66.759 23.821 22.268 -0.3939 0.1192 0.9114 Bcc 1.8644 -134.906 -48.138 -45.000 0.7100 -0.5902 0.3840 Baa -0.0035 -1.872 -0.668 -0.624 0.6704 -0.3311 0.6641 18 H(1) Bbb -0.0022 -1.183 -0.422 -0.395 0.7345 0.1687 -0.6573 Bcc 0.0057 3.055 1.090 1.019 0.1056 0.9284 0.3563 Baa -0.0890 6.439 2.298 2.148 0.9308 -0.3488 -0.1095 19 O(17) Bbb -0.0828 5.989 2.137 1.998 0.1782 0.1712 0.9690 Bcc 0.1718 -12.428 -4.435 -4.146 0.3193 0.9214 -0.2215 Baa -0.0105 0.758 0.270 0.253 -0.2324 0.0723 0.9699 20 O(17) Bbb 0.0002 -0.014 -0.005 -0.005 0.9726 0.0076 0.2325 Bcc 0.0103 -0.743 -0.265 -0.248 0.0094 0.9974 -0.0721 --------------------------------------------------------------------------------- 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 ----1931.4691 -5.5955 -3.3361 -1.5993 -0.0006 -0.0004 Low frequencies --- -0.0004 38.9651 109.7578 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.6602575 55.0437582 43.4192978 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 -- -1931.4691 38.9444 109.7575 Red. masses -- 1.1099 3.6804 3.9755 Frc consts -- 2.4395 0.0033 0.0282 IR Inten -- 1180.0152 1.8749 3.4969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.10 0.19 0.03 -0.11 -0.15 2 1 0.00 0.00 0.00 0.02 0.11 0.30 0.01 -0.11 -0.29 3 1 0.01 0.00 0.00 0.03 0.09 0.22 0.06 -0.04 -0.15 4 1 0.00 0.00 0.00 0.14 0.19 0.15 -0.04 -0.24 -0.09 5 6 0.00 0.01 0.00 0.00 -0.01 0.07 0.07 -0.02 -0.03 6 1 -0.01 0.00 0.00 -0.09 -0.07 0.10 0.14 0.06 -0.06 7 6 -0.01 0.01 0.00 0.00 -0.07 0.01 0.06 -0.03 -0.01 8 1 0.00 0.01 0.00 0.01 -0.16 0.02 0.05 -0.01 -0.01 9 6 0.02 -0.06 0.03 0.02 -0.05 0.06 0.05 -0.02 -0.02 10 1 -0.03 0.09 -0.06 0.16 -0.14 0.15 0.14 -0.09 0.05 11 1 -0.63 0.71 -0.28 0.01 -0.13 -0.11 0.03 -0.06 -0.07 12 6 -0.01 0.01 -0.01 -0.11 0.18 0.14 -0.03 0.23 -0.01 13 1 0.00 0.00 0.01 -0.27 0.25 0.01 -0.16 0.31 -0.13 14 1 0.01 0.00 0.00 -0.10 0.18 0.16 -0.06 0.25 -0.03 15 1 -0.01 -0.01 -0.01 -0.08 0.28 0.30 0.04 0.35 0.15 16 8 -0.02 -0.01 0.02 0.07 -0.02 -0.03 0.08 -0.03 0.07 17 8 0.05 -0.01 -0.01 0.02 -0.13 -0.13 0.05 0.03 0.06 18 1 0.00 -0.01 0.00 -0.03 0.01 -0.15 -0.36 -0.07 -0.15 19 8 0.00 0.00 0.00 -0.04 -0.06 -0.11 0.05 -0.03 0.02 20 8 0.00 0.00 0.00 -0.01 0.06 -0.15 -0.31 -0.04 0.06 4 5 6 A A A Frequencies -- 138.7289 192.9111 207.5036 Red. masses -- 4.0396 1.1088 2.8358 Frc consts -- 0.0458 0.0243 0.0719 IR Inten -- 0.3597 0.1843 8.0097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.05 -0.02 0.02 -0.02 0.08 0.04 0.09 2 1 -0.19 0.09 -0.18 -0.01 0.02 0.03 -0.05 0.05 -0.05 3 1 0.00 0.25 0.00 -0.01 -0.01 -0.07 0.06 0.22 0.32 4 1 -0.03 -0.06 0.00 -0.06 0.07 -0.03 0.32 -0.12 0.12 5 6 -0.02 0.05 0.00 0.01 0.00 0.01 -0.02 0.02 -0.07 6 1 -0.03 0.15 -0.02 0.02 -0.02 0.01 -0.13 0.05 -0.06 7 6 -0.05 -0.06 -0.03 0.00 -0.02 0.03 0.00 0.01 -0.14 8 1 -0.01 -0.04 -0.04 -0.01 -0.03 0.03 0.00 0.04 -0.14 9 6 -0.05 -0.10 -0.09 0.00 -0.01 0.03 0.01 0.06 -0.07 10 1 -0.02 -0.19 -0.03 -0.01 0.00 0.02 0.10 0.15 -0.09 11 1 -0.03 -0.13 -0.12 0.00 -0.02 0.03 0.01 0.10 0.00 12 6 -0.10 0.14 -0.14 0.03 0.04 -0.03 -0.11 -0.03 0.11 13 1 -0.16 0.30 -0.30 -0.07 -0.37 0.29 -0.28 -0.29 0.27 14 1 -0.11 0.07 -0.22 -0.24 0.53 0.00 -0.11 0.22 0.33 15 1 -0.06 0.27 0.08 0.45 0.00 -0.45 -0.05 -0.12 -0.09 16 8 0.10 0.03 0.14 0.00 0.00 -0.01 -0.01 0.02 -0.02 17 8 0.04 0.06 0.10 0.02 -0.01 0.00 0.00 0.09 0.02 18 1 0.22 -0.23 0.29 -0.01 -0.03 0.02 0.15 0.13 -0.07 19 8 -0.13 -0.06 0.01 -0.04 -0.02 0.00 0.06 0.00 -0.03 20 8 0.22 -0.14 0.01 0.00 0.01 -0.01 -0.04 -0.22 0.05 7 8 9 A A A Frequencies -- 210.9916 244.1473 273.6037 Red. masses -- 1.1399 1.3020 2.7115 Frc consts -- 0.0299 0.0457 0.1196 IR Inten -- 0.2873 92.4373 25.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.07 0.07 -0.03 0.12 -0.13 0.06 2 1 0.33 0.00 0.51 -0.14 0.07 -0.01 0.24 -0.15 -0.03 3 1 -0.08 -0.45 -0.26 -0.01 0.11 -0.11 0.02 -0.18 0.22 4 1 -0.17 0.53 -0.16 -0.12 0.09 -0.04 0.22 -0.23 0.08 5 6 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.02 0.01 -0.04 6 1 0.00 0.00 -0.02 0.01 -0.01 0.02 0.02 -0.05 -0.02 7 6 0.00 -0.01 -0.02 -0.01 -0.02 0.03 -0.01 0.02 0.00 8 1 -0.01 -0.01 -0.02 0.00 -0.04 0.03 -0.03 0.03 0.00 9 6 0.00 0.00 -0.01 -0.02 0.01 0.02 0.03 -0.05 0.04 10 1 0.00 0.01 -0.02 -0.03 0.03 0.00 0.03 -0.02 0.02 11 1 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 -0.05 0.07 12 6 -0.02 0.01 0.00 0.02 0.01 -0.02 0.05 0.05 -0.02 13 1 -0.03 0.04 -0.03 0.06 0.04 -0.04 0.07 0.13 -0.08 14 1 0.00 -0.02 0.00 0.01 -0.03 -0.07 0.02 0.01 -0.11 15 1 -0.04 0.02 0.04 0.01 0.02 -0.01 0.10 0.12 0.06 16 8 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.07 0.02 -0.10 17 8 0.02 0.05 0.04 -0.01 -0.03 -0.01 0.08 0.03 0.05 18 1 0.01 0.00 -0.01 0.40 0.77 -0.35 0.35 0.62 -0.10 19 8 0.00 -0.01 -0.01 0.06 -0.03 -0.01 -0.23 0.02 0.00 20 8 -0.01 -0.05 0.00 -0.02 -0.04 0.01 -0.01 -0.01 0.01 10 11 12 A A A Frequencies -- 290.4628 341.7311 417.7970 Red. masses -- 3.2907 4.7142 3.8020 Frc consts -- 0.1636 0.3244 0.3910 IR Inten -- 3.2027 5.5207 7.2320 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.15 -0.04 -0.02 0.01 -0.04 0.05 0.13 -0.06 2 1 0.34 -0.19 -0.05 0.02 0.00 -0.09 -0.26 0.17 0.10 3 1 -0.05 -0.41 -0.12 0.01 -0.02 -0.15 0.22 0.33 -0.20 4 1 -0.14 -0.13 -0.03 -0.18 -0.02 -0.02 0.07 0.29 -0.12 5 6 0.02 0.09 0.04 0.04 0.09 0.08 0.12 -0.11 -0.02 6 1 0.03 0.24 0.01 0.08 0.11 0.07 0.14 -0.13 -0.02 7 6 0.00 0.05 -0.03 0.05 0.01 0.01 0.15 -0.02 -0.05 8 1 0.05 0.09 -0.04 0.03 -0.20 0.05 0.23 0.09 -0.07 9 6 -0.01 -0.01 -0.08 0.09 0.15 0.14 0.15 -0.01 -0.13 10 1 0.03 -0.06 -0.04 0.07 0.25 0.07 0.22 0.06 -0.15 11 1 -0.02 -0.01 -0.20 -0.04 0.16 0.09 -0.08 0.04 -0.10 12 6 -0.10 -0.07 0.04 0.23 0.05 0.07 0.02 -0.01 0.05 13 1 -0.22 -0.24 0.13 0.45 0.16 0.06 -0.16 -0.08 0.03 14 1 -0.06 0.06 0.21 0.25 -0.13 -0.07 0.13 0.04 0.26 15 1 -0.11 -0.14 -0.07 0.13 0.01 0.07 -0.07 -0.03 0.09 16 8 0.16 0.07 0.15 -0.02 0.09 0.06 -0.05 -0.15 0.05 17 8 -0.08 -0.07 -0.15 -0.16 -0.02 -0.10 -0.18 0.01 0.04 18 1 0.17 0.31 -0.01 -0.04 -0.35 0.14 0.07 0.18 0.06 19 8 -0.07 0.06 0.03 -0.13 -0.02 -0.11 -0.17 0.02 0.05 20 8 0.02 0.04 0.04 -0.03 -0.26 -0.06 0.00 0.08 0.03 13 14 15 A A A Frequencies -- 438.7728 473.9125 531.2700 Red. masses -- 5.1612 3.4611 3.0885 Frc consts -- 0.5854 0.4580 0.5136 IR Inten -- 3.6563 2.4532 2.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 -0.05 -0.12 -0.03 0.01 -0.10 -0.05 0.05 2 1 0.14 0.02 -0.13 -0.05 -0.04 -0.15 -0.16 -0.05 0.00 3 1 0.21 0.07 -0.10 -0.03 -0.07 -0.21 0.00 -0.01 -0.12 4 1 0.09 -0.06 -0.02 -0.45 -0.13 0.08 -0.27 -0.07 0.07 5 6 0.21 0.00 0.10 0.02 0.09 0.21 0.03 -0.10 0.12 6 1 0.38 -0.14 0.11 0.06 -0.05 0.23 0.02 -0.25 0.16 7 6 0.05 -0.12 0.22 0.14 0.01 0.03 0.04 0.04 0.01 8 1 0.12 -0.27 0.24 0.37 -0.06 0.04 0.19 -0.03 0.02 9 6 -0.18 0.03 0.05 0.12 -0.14 -0.14 -0.06 0.22 -0.08 10 1 -0.29 0.06 0.00 0.15 -0.23 -0.07 -0.16 0.52 -0.27 11 1 -0.12 0.09 -0.07 -0.02 -0.17 -0.06 0.14 0.24 0.18 12 6 -0.15 -0.05 -0.04 -0.04 -0.03 0.01 -0.07 0.02 -0.03 13 1 -0.07 -0.06 0.00 -0.31 -0.08 -0.05 -0.04 -0.03 0.03 14 1 -0.12 -0.10 -0.04 0.02 0.11 0.21 0.04 -0.03 0.09 15 1 -0.23 -0.11 -0.08 -0.03 0.03 0.10 -0.25 -0.09 -0.09 16 8 0.00 0.05 -0.09 -0.16 0.14 -0.09 0.09 -0.09 -0.05 17 8 -0.07 0.25 -0.11 0.04 -0.01 0.03 0.16 -0.04 0.01 18 1 -0.02 -0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.03 0.09 19 8 -0.01 -0.17 0.03 0.04 0.01 -0.03 -0.09 0.05 -0.02 20 8 0.00 0.01 -0.03 0.00 -0.04 -0.02 -0.01 -0.03 -0.01 16 17 18 A A A Frequencies -- 586.0046 642.5430 841.1696 Red. masses -- 4.9196 3.1532 1.3743 Frc consts -- 0.9954 0.7670 0.5729 IR Inten -- 5.8210 3.7428 4.4860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.09 0.12 0.00 -0.02 0.02 0.01 0.01 -0.02 2 1 -0.17 -0.11 0.08 -0.12 0.00 0.03 0.04 0.01 0.00 3 1 -0.26 -0.15 0.12 0.08 0.07 -0.07 -0.01 0.00 0.03 4 1 -0.26 -0.14 0.13 -0.04 0.02 0.01 0.06 0.01 -0.02 5 6 -0.13 -0.08 0.00 0.05 -0.09 0.05 -0.01 0.01 -0.01 6 1 -0.28 -0.12 0.03 0.12 -0.24 0.08 0.01 0.02 -0.01 7 6 -0.01 -0.09 -0.06 -0.03 0.17 0.09 0.00 0.01 0.02 8 1 -0.01 0.02 -0.07 -0.07 0.04 0.11 -0.01 0.02 0.02 9 6 0.11 -0.01 -0.04 -0.02 -0.08 0.06 0.01 0.10 -0.04 10 1 0.31 -0.18 0.11 0.00 -0.64 0.37 0.28 -0.40 0.31 11 1 -0.01 0.04 -0.35 -0.05 -0.12 -0.34 -0.11 -0.12 -0.33 12 6 0.13 0.02 0.07 -0.03 -0.03 -0.01 -0.02 0.07 -0.02 13 1 0.14 0.00 0.08 0.01 -0.04 0.01 0.25 -0.10 0.22 14 1 0.16 0.01 0.10 -0.07 -0.02 -0.07 0.18 -0.15 0.09 15 1 0.11 -0.01 0.04 0.04 -0.03 -0.06 -0.35 -0.27 -0.34 16 8 0.14 -0.04 -0.05 0.05 -0.12 -0.01 -0.04 0.01 0.01 17 8 -0.01 0.31 -0.12 -0.02 0.09 0.00 0.04 -0.04 0.03 18 1 0.00 0.06 -0.03 0.05 -0.01 0.07 0.01 0.01 -0.04 19 8 -0.03 -0.11 0.06 0.01 0.22 -0.11 -0.01 -0.06 0.03 20 8 0.01 0.07 0.02 -0.01 -0.10 -0.04 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 873.1801 904.8198 940.4031 Red. masses -- 2.0311 1.9905 2.6199 Frc consts -- 0.9124 0.9601 1.3651 IR Inten -- 9.7383 9.1611 4.2007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.02 0.05 0.13 -0.01 0.11 -0.04 0.02 2 1 -0.05 -0.02 0.20 0.58 0.05 -0.46 -0.21 0.00 -0.04 3 1 -0.22 -0.01 0.32 -0.11 -0.24 -0.04 0.43 0.17 -0.43 4 1 0.34 0.07 -0.09 -0.23 -0.26 0.16 -0.26 0.07 0.02 5 6 -0.04 -0.01 -0.09 -0.05 0.12 0.03 0.02 -0.08 0.07 6 1 0.25 0.02 -0.13 -0.23 -0.11 0.11 -0.22 -0.07 0.10 7 6 0.02 0.11 0.18 -0.04 0.03 0.03 -0.15 0.12 -0.06 8 1 -0.01 0.11 0.18 -0.04 0.04 0.03 -0.22 0.41 -0.10 9 6 0.04 0.01 -0.07 0.00 0.00 -0.04 -0.01 0.00 -0.04 10 1 -0.30 -0.03 -0.15 -0.10 -0.01 -0.06 -0.05 -0.06 -0.02 11 1 0.03 0.05 0.02 -0.01 0.05 -0.05 0.08 0.03 0.02 12 6 0.06 0.00 -0.02 0.05 0.01 0.01 0.05 -0.01 0.03 13 1 -0.34 -0.09 -0.11 -0.09 -0.03 -0.02 -0.03 0.04 -0.04 14 1 0.20 0.17 0.33 0.10 0.07 0.14 0.00 0.06 0.02 15 1 -0.06 0.05 0.16 0.00 0.02 0.07 0.14 0.08 0.11 16 8 0.02 0.02 0.02 0.04 -0.15 -0.06 -0.03 0.05 0.03 17 8 0.00 -0.01 0.00 -0.05 0.00 0.05 0.03 0.01 -0.02 18 1 0.02 -0.02 -0.04 0.00 -0.01 -0.02 0.02 0.00 -0.09 19 8 0.00 -0.04 0.05 0.01 -0.03 0.03 0.01 -0.07 0.15 20 8 -0.01 -0.05 -0.10 0.00 -0.01 -0.03 -0.01 -0.03 -0.14 22 23 24 A A A Frequencies -- 962.8737 1038.1930 1066.1038 Red. masses -- 2.7637 5.4840 1.8763 Frc consts -- 1.5097 3.4826 1.2564 IR Inten -- 18.2604 21.5961 3.2142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.03 0.00 0.04 -0.07 0.01 -0.04 0.08 2 1 0.04 -0.01 0.00 0.20 0.02 -0.01 -0.24 -0.02 -0.02 3 1 -0.17 -0.08 0.14 -0.17 -0.07 0.19 0.20 0.06 -0.23 4 1 -0.03 -0.05 0.05 0.26 -0.02 -0.07 -0.35 0.02 0.10 5 6 0.01 0.05 -0.06 -0.01 -0.01 0.06 0.02 0.03 -0.09 6 1 0.05 0.03 -0.06 0.08 0.02 0.04 -0.22 0.10 -0.08 7 6 0.18 0.09 -0.03 -0.07 -0.32 0.01 0.06 -0.07 0.00 8 1 0.24 0.33 -0.06 0.11 -0.26 0.02 -0.29 -0.04 0.01 9 6 0.03 -0.02 0.10 -0.03 -0.06 -0.04 0.02 -0.04 0.11 10 1 0.27 0.15 0.09 0.15 0.30 -0.19 -0.19 0.06 0.00 11 1 0.00 0.05 0.09 -0.03 -0.22 0.01 -0.08 -0.06 0.07 12 6 -0.15 -0.04 0.00 0.04 0.06 0.03 0.00 0.05 -0.10 13 1 0.24 0.11 0.03 0.17 -0.03 0.15 -0.20 -0.20 0.03 14 1 -0.38 -0.18 -0.47 0.16 -0.06 0.10 0.28 0.01 0.30 15 1 0.09 -0.01 -0.15 -0.12 -0.08 -0.10 -0.40 -0.14 -0.10 16 8 0.05 -0.02 -0.04 -0.09 -0.03 0.07 0.06 0.04 -0.06 17 8 -0.05 -0.01 0.03 0.07 0.04 -0.09 -0.06 -0.01 0.05 18 1 0.03 0.01 -0.05 0.13 0.10 0.22 0.02 0.02 0.03 19 8 -0.01 -0.01 0.14 0.04 0.28 0.21 0.00 0.05 0.03 20 8 -0.01 -0.04 -0.14 -0.03 -0.06 -0.21 -0.01 -0.01 -0.03 25 26 27 A A A Frequencies -- 1079.1755 1108.6122 1122.2749 Red. masses -- 4.5541 2.3896 2.3052 Frc consts -- 3.1249 1.7304 1.7107 IR Inten -- 6.2729 6.5359 21.2876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 0.04 0.03 -0.05 -0.09 -0.03 0.06 2 1 -0.09 -0.03 0.18 0.15 0.02 -0.07 -0.10 -0.02 0.14 3 1 -0.05 0.04 0.14 -0.01 -0.03 0.00 -0.12 0.00 0.15 4 1 0.23 0.06 -0.10 0.13 -0.02 -0.04 -0.09 -0.03 0.07 5 6 0.03 -0.04 0.09 -0.07 -0.11 0.05 0.20 0.13 0.02 6 1 0.34 -0.13 0.07 -0.11 -0.20 0.08 0.54 0.25 -0.06 7 6 -0.14 -0.03 -0.02 -0.11 -0.03 0.08 -0.16 0.00 -0.05 8 1 0.17 -0.05 -0.03 -0.20 -0.16 0.11 -0.26 0.04 -0.06 9 6 -0.08 -0.06 -0.12 0.21 0.05 0.03 0.05 -0.03 -0.02 10 1 0.05 0.12 -0.19 0.59 0.06 0.15 0.21 -0.09 0.07 11 1 -0.26 0.03 -0.28 0.16 0.31 0.29 0.24 0.29 0.38 12 6 0.05 0.06 0.11 -0.09 -0.05 -0.11 -0.01 0.03 -0.03 13 1 0.39 0.08 0.22 -0.23 -0.05 -0.17 -0.02 -0.04 0.02 14 1 0.05 -0.09 -0.03 -0.10 -0.01 -0.08 0.06 -0.03 0.03 15 1 0.12 -0.02 -0.07 -0.07 0.00 -0.03 -0.11 -0.05 -0.08 16 8 0.20 0.14 -0.21 0.04 0.07 -0.02 -0.03 -0.09 -0.02 17 8 -0.16 -0.08 0.20 -0.04 0.00 0.02 -0.01 0.00 -0.02 18 1 0.00 0.00 0.03 0.01 0.00 0.05 -0.01 -0.01 -0.03 19 8 0.02 0.03 0.02 0.00 0.02 -0.01 0.01 -0.02 0.01 20 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1134.8029 1155.5538 1178.2351 Red. masses -- 1.8651 1.2447 2.2375 Frc consts -- 1.4151 0.9793 1.8301 IR Inten -- 1.7566 7.3312 14.9837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.01 0.02 -0.01 0.07 -0.12 -0.02 2 1 0.00 0.00 0.02 0.06 0.01 -0.05 -0.37 -0.05 0.18 3 1 -0.07 -0.04 0.05 -0.01 -0.03 -0.01 0.32 0.30 -0.14 4 1 -0.04 -0.04 0.03 0.01 -0.03 0.01 0.07 0.32 -0.18 5 6 0.06 0.00 -0.01 -0.03 -0.05 -0.01 -0.13 0.20 0.03 6 1 0.05 0.12 -0.04 -0.10 -0.06 0.00 -0.25 0.29 0.02 7 6 0.04 -0.09 -0.07 0.06 -0.02 -0.02 0.00 -0.04 0.09 8 1 -0.08 -0.20 -0.05 0.16 -0.01 -0.02 0.19 -0.22 0.12 9 6 -0.04 0.17 0.01 -0.07 -0.04 -0.05 0.02 0.03 -0.06 10 1 -0.08 -0.46 0.33 -0.16 -0.46 0.16 0.14 -0.08 0.04 11 1 -0.08 0.16 -0.25 0.22 0.52 0.56 0.09 0.18 0.06 12 6 0.03 -0.11 -0.02 0.02 0.04 0.03 -0.02 -0.03 0.02 13 1 -0.30 0.05 -0.28 0.11 0.01 0.10 0.06 0.07 -0.03 14 1 -0.13 0.21 0.01 0.07 -0.03 0.04 -0.10 0.00 -0.09 15 1 0.25 0.17 0.30 -0.05 -0.04 -0.07 0.13 0.04 0.02 16 8 0.00 0.02 -0.03 0.01 0.03 0.01 0.02 -0.10 -0.05 17 8 -0.01 -0.04 0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 18 1 0.02 0.04 0.02 0.01 0.02 -0.01 0.01 0.01 0.03 19 8 -0.01 0.03 0.06 -0.01 0.01 0.01 0.01 0.01 0.01 20 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1187.6835 1287.9039 1319.4558 Red. masses -- 2.4966 1.2991 1.2970 Frc consts -- 2.0749 1.2696 1.3304 IR Inten -- 2.1255 0.1140 3.8011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.13 0.02 0.00 0.05 0.00 0.00 -0.02 2 1 0.07 -0.02 0.20 -0.05 0.01 -0.11 0.01 0.00 0.05 3 1 -0.09 0.13 0.20 0.09 -0.03 -0.13 -0.03 0.00 0.04 4 1 0.48 0.13 -0.23 -0.13 0.00 0.06 0.02 -0.02 -0.01 5 6 -0.05 0.03 0.19 -0.05 0.01 -0.08 0.02 -0.02 0.03 6 1 -0.07 -0.03 0.21 0.36 -0.21 -0.07 -0.18 0.28 -0.02 7 6 0.02 0.06 -0.17 -0.06 0.02 -0.01 0.03 -0.06 0.07 8 1 0.23 0.08 -0.18 0.70 -0.06 -0.02 -0.06 0.76 -0.06 9 6 -0.02 -0.03 0.16 -0.07 -0.01 0.04 -0.09 0.00 -0.01 10 1 -0.15 -0.02 0.13 0.37 0.09 0.13 0.42 0.08 0.10 11 1 0.01 -0.07 0.06 -0.02 -0.01 0.03 -0.05 0.04 0.06 12 6 0.03 0.02 -0.09 0.04 -0.01 -0.04 0.03 -0.02 -0.02 13 1 -0.27 -0.17 -0.05 -0.11 -0.07 -0.05 -0.01 -0.03 -0.02 14 1 0.18 0.08 0.21 0.09 0.10 0.13 0.06 0.10 0.12 15 1 -0.26 -0.05 0.03 -0.05 0.04 0.12 0.02 0.06 0.13 16 8 0.02 -0.04 -0.03 0.00 0.01 0.02 0.00 0.00 -0.02 17 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.08 -0.01 -0.02 -0.01 0.03 0.02 0.16 19 8 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.06 20 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1355.9823 1381.9585 1396.5978 Red. masses -- 1.2263 1.3741 1.1850 Frc consts -- 1.3285 1.5461 1.3618 IR Inten -- 3.5574 6.7121 26.5984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.01 0.00 0.05 0.01 0.00 0.00 2 1 0.11 0.01 -0.08 0.15 -0.02 -0.23 -0.03 0.00 -0.01 3 1 0.04 -0.05 -0.14 0.17 0.08 -0.20 0.01 0.00 0.00 4 1 0.05 -0.07 0.05 0.09 0.13 -0.02 -0.02 0.01 0.00 5 6 -0.01 -0.10 0.03 -0.14 -0.01 0.05 -0.01 0.02 -0.01 6 1 0.02 0.85 -0.23 0.75 0.06 -0.08 0.10 -0.16 0.02 7 6 -0.04 0.03 0.01 0.07 -0.02 -0.03 -0.03 -0.04 -0.01 8 1 0.33 -0.11 0.02 -0.44 0.14 -0.05 0.17 0.23 -0.06 9 6 0.04 0.00 0.02 -0.01 0.00 -0.01 0.06 0.02 0.02 10 1 -0.15 -0.02 -0.03 0.00 -0.01 0.00 -0.29 -0.11 -0.02 11 1 0.03 -0.01 -0.04 -0.03 0.02 0.01 0.02 -0.01 -0.02 12 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.02 13 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.11 0.04 -0.06 14 1 0.00 -0.04 -0.02 -0.02 0.01 -0.03 -0.08 -0.04 -0.13 15 1 -0.01 -0.02 -0.05 -0.02 -0.01 0.00 -0.07 -0.10 -0.13 16 8 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.02 0.02 0.05 -0.01 0.00 -0.03 0.19 0.21 0.78 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.02 37 38 39 A A A Frequencies -- 1409.1590 1418.2462 1422.5404 Red. masses -- 1.2249 1.4122 1.3710 Frc consts -- 1.4330 1.6736 1.6347 IR Inten -- 34.0941 7.0239 20.8631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.13 -0.05 0.07 2 1 0.11 -0.02 -0.04 0.09 -0.01 -0.01 0.49 -0.12 -0.29 3 1 0.04 0.06 -0.05 0.02 0.05 -0.03 0.24 0.31 -0.30 4 1 0.09 0.03 -0.02 0.07 0.01 -0.01 0.43 0.26 -0.11 5 6 0.01 -0.01 0.00 0.02 -0.02 0.00 0.07 0.02 -0.04 6 1 -0.05 0.03 0.00 -0.13 0.09 -0.01 -0.21 -0.13 0.04 7 6 0.03 0.07 -0.02 0.04 0.08 0.00 -0.03 -0.03 0.02 8 1 -0.18 -0.36 0.05 -0.20 -0.38 0.08 0.13 0.12 -0.01 9 6 -0.04 -0.02 -0.01 -0.09 -0.04 -0.03 0.02 0.01 0.00 10 1 0.17 0.06 0.02 0.39 0.14 0.02 -0.07 -0.03 0.00 11 1 0.02 0.01 0.00 -0.02 0.02 0.04 -0.01 -0.01 0.01 12 6 -0.06 -0.01 -0.06 0.11 0.01 0.06 0.00 0.00 0.01 13 1 0.33 -0.11 0.19 -0.36 0.04 -0.18 -0.01 0.03 -0.02 14 1 0.21 -0.03 0.31 -0.20 0.12 -0.29 -0.01 0.00 -0.01 15 1 0.24 0.27 0.25 -0.32 -0.26 -0.12 0.00 -0.02 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.11 0.13 0.48 0.06 0.07 0.25 -0.02 -0.03 -0.10 19 8 0.02 -0.03 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 20 8 -0.03 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1488.5823 1494.3125 1495.5705 Red. masses -- 1.0427 1.0447 1.0538 Frc consts -- 1.3613 1.3744 1.3887 IR Inten -- 3.6831 5.8069 7.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.01 0.00 0.01 2 1 -0.03 0.00 -0.06 0.35 -0.01 0.58 -0.11 0.01 -0.13 3 1 -0.02 -0.04 0.01 0.21 0.37 -0.13 -0.05 -0.13 -0.01 4 1 0.01 0.05 -0.02 -0.11 -0.48 0.16 0.07 0.08 -0.03 5 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.01 0.00 0.01 6 1 -0.01 0.00 0.00 0.08 -0.03 -0.03 -0.01 0.01 0.01 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 9 6 0.03 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 10 1 -0.09 -0.04 -0.03 -0.03 -0.01 -0.01 -0.04 0.00 -0.01 11 1 0.05 0.02 -0.05 -0.01 -0.01 0.01 -0.03 -0.03 0.05 12 6 0.03 0.01 -0.03 0.00 -0.01 0.00 -0.01 -0.06 -0.01 13 1 0.19 -0.35 0.36 0.12 0.06 -0.01 0.43 0.41 -0.21 14 1 -0.30 0.20 -0.32 -0.07 0.15 0.04 -0.16 0.57 0.30 15 1 -0.42 0.10 0.52 -0.10 -0.03 0.04 -0.24 -0.17 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.9024 1583.6407 3022.0934 Red. masses -- 1.0511 1.0627 1.0451 Frc consts -- 1.4025 1.5702 5.6236 IR Inten -- 7.2523 17.9858 15.7968 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.31 -0.06 -0.13 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.42 0.52 0.01 0.01 0.00 0.00 0.00 0.00 4 1 -0.53 0.36 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.07 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.04 -0.02 0.00 -0.01 0.04 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.12 -0.05 0.00 0.00 -0.01 11 1 -0.01 -0.01 0.00 0.72 0.35 -0.56 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 0.04 13 1 0.04 0.03 -0.02 0.01 0.04 -0.03 0.12 -0.25 -0.27 14 1 -0.01 0.05 0.03 0.02 0.03 0.04 -0.24 -0.15 0.17 15 1 -0.02 -0.01 -0.01 -0.02 -0.04 -0.06 -0.31 0.71 -0.38 16 8 0.00 0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.3167 3067.5904 3085.1072 Red. masses -- 1.0370 1.0841 1.0852 Frc consts -- 5.7260 6.0108 6.0858 IR Inten -- 13.6897 3.5538 11.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 2 1 -0.05 -0.48 0.01 0.00 0.02 0.00 -0.01 -0.09 0.00 3 1 -0.41 0.20 -0.21 0.01 -0.01 0.01 -0.10 0.05 -0.05 4 1 0.08 0.24 0.66 0.00 0.01 0.02 -0.01 -0.02 -0.05 5 6 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 -0.02 -0.07 6 1 -0.01 -0.01 -0.06 -0.05 -0.10 -0.37 0.12 0.23 0.87 7 6 0.00 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.03 8 1 0.00 0.00 -0.02 0.02 0.14 0.90 0.01 0.06 0.38 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 0.01 -0.03 -0.05 0.01 -0.02 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.01 0.01 0.00 0.01 0.01 14 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 15 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3095.0900 3128.3451 3140.2928 Red. masses -- 1.0899 1.0908 1.1009 Frc consts -- 6.1518 6.2898 6.3964 IR Inten -- 10.9444 5.0327 17.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.07 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.40 -0.03 3 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.46 -0.24 0.22 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.23 0.64 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 0.04 0.15 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 0.00 0.02 9 6 0.00 0.00 0.01 0.02 -0.03 -0.05 0.00 0.00 0.01 10 1 0.03 -0.04 -0.08 -0.20 0.35 0.64 0.02 -0.04 -0.07 11 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.01 -0.08 -0.01 -0.04 -0.01 0.04 -0.01 0.00 0.01 13 1 -0.24 0.48 0.56 0.08 -0.17 -0.18 0.02 -0.04 -0.05 14 1 0.30 0.15 -0.20 0.43 0.25 -0.30 0.08 0.05 -0.05 15 1 -0.17 0.38 -0.22 -0.05 0.08 -0.04 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3142.4738 3155.4044 3841.2953 Red. masses -- 1.0953 1.1028 1.0685 Frc consts -- 6.3730 6.4692 9.2896 IR Inten -- 21.9975 6.7604 44.7118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 -0.08 0.02 0.00 0.00 0.00 2 1 0.01 0.06 0.00 0.09 0.76 -0.02 0.00 0.00 0.00 3 1 0.07 -0.04 0.03 -0.52 0.24 -0.26 0.00 0.00 0.00 4 1 0.01 0.04 0.10 0.01 0.01 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.16 0.29 0.54 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.27 0.29 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.46 -0.27 0.31 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 -0.50 -0.12 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 -0.05 0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1112.221201164.148901829.74149 X -0.34885 0.93717 -0.00399 Y 0.93702 0.34887 0.01700 Z -0.01732 -0.00219 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07787 0.07440 0.04734 Rotational constants (GHZ): 1.62265 1.55027 0.98634 1 imaginary frequencies ignored. Zero-point vibrational energy 418872.6 (Joules/Mol) 100.11294 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.03 157.92 199.60 277.56 298.55 (Kelvin) 303.57 351.27 393.65 417.91 491.67 601.12 631.30 681.85 764.38 843.13 924.47 1210.25 1256.31 1301.83 1353.03 1385.36 1493.73 1533.88 1552.69 1595.04 1614.70 1632.73 1662.58 1695.22 1708.81 1853.00 1898.40 1950.95 1988.33 2009.39 2027.46 2040.54 2046.72 2141.74 2149.98 2151.79 2165.22 2278.50 4348.11 4404.55 4413.57 4438.78 4453.14 4500.99 4518.18 4521.31 4539.92 5526.76 Zero-point correction= 0.159540 (Hartree/Particle) Thermal correction to Energy= 0.169916 Thermal correction to Enthalpy= 0.170860 Thermal correction to Gibbs Free Energy= 0.123199 Sum of electronic and zero-point Energies= -497.657862 Sum of electronic and thermal Energies= -497.647486 Sum of electronic and thermal Enthalpies= -497.646541 Sum of electronic and thermal Free Energies= -497.694203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.624 37.570 100.312 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.251 Vibrational 104.847 31.608 29.070 Vibration 1 0.594 1.981 5.312 Vibration 2 0.606 1.941 3.273 Vibration 3 0.614 1.915 2.821 Vibration 4 0.635 1.850 2.200 Vibration 5 0.641 1.829 2.066 Vibration 6 0.643 1.824 2.035 Vibration 7 0.659 1.772 1.772 Vibration 8 0.676 1.722 1.573 Vibration 9 0.686 1.691 1.471 Vibration 10 0.721 1.592 1.204 Vibration 11 0.781 1.432 0.899 Vibration 12 0.799 1.386 0.830 Vibration 13 0.831 1.308 0.727 Vibration 14 0.886 1.181 0.584 Vibration 15 0.943 1.062 0.474 Q Log10(Q) Ln(Q) Total Bot 0.215109D-56 -56.667342 -130.481377 Total V=0 0.519839D+17 16.715869 38.489710 Vib (Bot) 0.316384D-70 -70.499786 -162.331757 Vib (Bot) 1 0.531322D+01 0.725358 1.670199 Vib (Bot) 2 0.186614D+01 0.270943 0.623870 Vib (Bot) 3 0.146621D+01 0.166195 0.382678 Vib (Bot) 4 0.103637D+01 0.015514 0.035723 Vib (Bot) 5 0.958123D+00 -0.018579 -0.042779 Vib (Bot) 6 0.940972D+00 -0.026423 -0.060842 Vib (Bot) 7 0.801597D+00 -0.096044 -0.221150 Vib (Bot) 8 0.705051D+00 -0.151779 -0.349485 Vib (Bot) 9 0.658208D+00 -0.181637 -0.418234 Vib (Bot) 10 0.542771D+00 -0.265384 -0.611069 Vib (Bot) 11 0.420981D+00 -0.375738 -0.865168 Vib (Bot) 12 0.394372D+00 -0.404093 -0.930460 Vib (Bot) 13 0.354743D+00 -0.450086 -1.036361 Vib (Bot) 14 0.300675D+00 -0.521902 -1.201724 Vib (Bot) 15 0.258470D+00 -0.587589 -1.352975 Vib (V=0) 0.764583D+03 2.883425 6.639330 Vib (V=0) 1 0.583670D+01 0.766167 1.764165 Vib (V=0) 2 0.243196D+01 0.385956 0.888697 Vib (V=0) 3 0.204912D+01 0.311566 0.717408 Vib (V=0) 4 0.165068D+01 0.217662 0.501186 Vib (V=0) 5 0.158074D+01 0.198860 0.457893 Vib (V=0) 6 0.156557D+01 0.194671 0.448247 Vib (V=0) 7 0.144475D+01 0.159793 0.367938 Vib (V=0) 8 0.136435D+01 0.134925 0.310677 Vib (V=0) 9 0.132658D+01 0.122734 0.282606 Vib (V=0) 10 0.123797D+01 0.092710 0.213473 Vib (V=0) 11 0.115362D+01 0.062064 0.142909 Vib (V=0) 12 0.113681D+01 0.055689 0.128228 Vib (V=0) 13 0.111306D+01 0.046519 0.107113 Vib (V=0) 14 0.108344D+01 0.034806 0.080144 Vib (V=0) 15 0.106286D+01 0.026474 0.060960 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.550987D+06 5.741141 13.219466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000842 0.000001745 0.000000935 2 1 -0.000000834 0.000001595 0.000000536 3 1 0.000000170 0.000002116 0.000000738 4 1 0.000000560 0.000001490 0.000000602 5 6 -0.000001554 -0.000004088 0.000000574 6 1 0.000000228 0.000001933 0.000000021 7 6 -0.000000374 0.000008059 -0.000003041 8 1 -0.000000486 0.000000504 -0.000000501 9 6 -0.000002551 -0.000000346 -0.000000128 10 1 0.000000082 -0.000000792 -0.000000277 11 1 0.000005689 -0.000003715 0.000000115 12 6 0.000001327 -0.000002314 -0.000001319 13 1 0.000001037 -0.000000614 -0.000000340 14 1 0.000000440 -0.000001799 -0.000001184 15 1 -0.000000051 -0.000001610 0.000000083 16 8 -0.000004583 0.000000610 0.000006129 17 8 0.000005307 0.000006034 -0.000008768 18 1 -0.000002230 0.000000974 0.000003414 19 8 -0.000001381 -0.000027905 -0.000046470 20 8 0.000000047 0.000018122 0.000048881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048881 RMS 0.000010051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054650 RMS 0.000006287 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19927 0.00103 0.00216 0.00276 0.00690 Eigenvalues --- 0.01061 0.01279 0.02544 0.03306 0.03839 Eigenvalues --- 0.04365 0.04467 0.04529 0.05637 0.05742 Eigenvalues --- 0.05765 0.06269 0.06899 0.07171 0.09828 Eigenvalues --- 0.11472 0.12123 0.12554 0.13486 0.14512 Eigenvalues --- 0.14902 0.15005 0.17202 0.18403 0.18656 Eigenvalues --- 0.19417 0.22523 0.24361 0.26300 0.28597 Eigenvalues --- 0.29675 0.30403 0.31588 0.32077 0.32839 Eigenvalues --- 0.33200 0.34040 0.34117 0.34302 0.34627 Eigenvalues --- 0.34690 0.34932 0.34991 0.35179 0.44180 Eigenvalues --- 0.52900 0.53759 0.71729 1.61092 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A18 1 -0.94345 0.18065 0.08345 0.07461 -0.06822 D25 D21 D26 D35 D31 1 0.06301 -0.06103 -0.05781 0.05768 -0.05760 Angle between quadratic step and forces= 78.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021650 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R2 2.05625 0.00000 0.00000 0.00000 0.00000 2.05625 R3 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R4 2.85365 0.00000 0.00000 0.00000 0.00000 2.85365 R5 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R6 2.92570 0.00000 0.00000 0.00002 0.00002 2.92572 R7 2.68042 0.00000 0.00000 -0.00002 -0.00002 2.68040 R8 2.06570 0.00000 0.00000 0.00001 0.00001 2.06571 R9 2.84622 0.00000 0.00000 0.00001 0.00001 2.84623 R10 2.69921 -0.00001 0.00000 -0.00005 -0.00005 2.69916 R11 2.05512 0.00000 0.00000 0.00000 0.00000 2.05511 R12 2.83698 0.00000 0.00000 0.00000 0.00000 2.83698 R13 2.22610 -0.00001 0.00000 0.00001 0.00001 2.22611 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06973 0.00000 0.00000 0.00000 0.00000 2.06973 R17 2.62357 -0.00001 0.00000 -0.00004 -0.00004 2.62353 R18 1.81764 0.00000 0.00000 0.00000 0.00000 1.81765 R19 2.69687 0.00005 0.00000 0.00018 0.00018 2.69705 A1 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A2 1.89595 0.00000 0.00000 0.00000 0.00000 1.89596 A3 1.91059 0.00000 0.00000 0.00000 0.00000 1.91060 A4 1.89763 0.00000 0.00000 0.00000 0.00000 1.89762 A5 1.92813 0.00000 0.00000 0.00001 0.00001 1.92814 A6 1.93028 0.00000 0.00000 -0.00001 -0.00001 1.93027 A7 1.94549 0.00000 0.00000 0.00000 0.00000 1.94548 A8 1.96682 0.00000 0.00000 -0.00001 -0.00001 1.96681 A9 1.87742 0.00000 0.00000 -0.00001 -0.00001 1.87741 A10 1.90370 0.00000 0.00000 -0.00003 -0.00003 1.90367 A11 1.90132 0.00000 0.00000 0.00002 0.00002 1.90134 A12 1.86631 0.00000 0.00000 0.00004 0.00004 1.86634 A13 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A14 1.96451 0.00000 0.00000 0.00002 0.00002 1.96453 A15 1.94031 0.00000 0.00000 -0.00003 -0.00003 1.94028 A16 1.91570 0.00000 0.00000 -0.00001 -0.00001 1.91569 A17 1.77138 0.00000 0.00000 -0.00001 -0.00001 1.77137 A18 1.98400 0.00000 0.00000 0.00003 0.00003 1.98404 A19 1.97096 0.00000 0.00000 -0.00001 -0.00001 1.97095 A20 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 A21 2.01769 0.00000 0.00000 0.00001 0.00001 2.01770 A22 1.93905 0.00000 0.00000 0.00000 0.00000 1.93905 A23 1.94908 0.00000 0.00000 0.00000 0.00000 1.94908 A24 1.92442 0.00000 0.00000 0.00000 0.00000 1.92442 A25 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A26 1.87537 0.00000 0.00000 0.00001 0.00001 1.87538 A27 1.88148 0.00000 0.00000 0.00000 0.00000 1.88148 A28 1.88827 0.00000 0.00000 0.00000 0.00000 1.88827 A29 1.75670 0.00000 0.00000 -0.00001 -0.00001 1.75669 A30 1.90231 0.00001 0.00000 0.00000 0.00000 1.90232 A31 1.76619 0.00001 0.00000 -0.00005 -0.00005 1.76614 D1 -1.14218 0.00000 0.00000 -0.00011 -0.00011 -1.14228 D2 1.00505 0.00000 0.00000 -0.00015 -0.00015 1.00490 D3 3.05777 0.00000 0.00000 -0.00012 -0.00012 3.05765 D4 0.95077 0.00000 0.00000 -0.00010 -0.00010 0.95067 D5 3.09800 0.00000 0.00000 -0.00015 -0.00015 3.09786 D6 -1.13247 0.00000 0.00000 -0.00011 -0.00011 -1.13258 D7 3.05258 0.00000 0.00000 -0.00011 -0.00011 3.05247 D8 -1.08338 0.00000 0.00000 -0.00015 -0.00015 -1.08353 D9 0.96934 0.00000 0.00000 -0.00012 -0.00012 0.96922 D10 0.81640 0.00000 0.00000 -0.00019 -0.00019 0.81621 D11 2.92723 0.00000 0.00000 -0.00019 -0.00019 2.92704 D12 -1.10723 0.00000 0.00000 -0.00016 -0.00016 -1.10739 D13 2.98679 0.00000 0.00000 -0.00022 -0.00022 2.98656 D14 -1.18557 0.00000 0.00000 -0.00022 -0.00022 -1.18579 D15 1.06316 0.00000 0.00000 -0.00020 -0.00020 1.06296 D16 -1.24286 0.00000 0.00000 -0.00020 -0.00020 -1.24306 D17 0.86797 0.00000 0.00000 -0.00020 -0.00020 0.86778 D18 3.11670 0.00000 0.00000 -0.00017 -0.00017 3.11653 D19 2.94024 0.00000 0.00000 0.00002 0.00002 2.94026 D20 0.82903 0.00000 0.00000 0.00001 0.00001 0.82905 D21 -1.22606 0.00000 0.00000 0.00002 0.00002 -1.22605 D22 1.52331 0.00000 0.00000 0.00029 0.00029 1.52360 D23 -2.33687 0.00000 0.00000 0.00028 0.00028 -2.33659 D24 -2.67249 0.00000 0.00000 0.00030 0.00030 -2.67219 D25 -0.24949 0.00000 0.00000 0.00029 0.00029 -0.24919 D26 -0.70249 0.00000 0.00000 0.00030 0.00030 -0.70219 D27 1.72052 0.00000 0.00000 0.00029 0.00029 1.72081 D28 -1.09251 0.00000 0.00000 -0.00019 -0.00019 -1.09270 D29 -3.08200 0.00000 0.00000 -0.00017 -0.00017 -3.08217 D30 1.14577 0.00000 0.00000 -0.00017 -0.00017 1.14560 D31 0.95896 0.00000 0.00000 -0.00003 -0.00003 0.95893 D32 3.07354 0.00000 0.00000 -0.00004 -0.00004 3.07351 D33 -1.11828 0.00000 0.00000 -0.00004 -0.00004 -1.11832 D34 -2.91999 0.00000 0.00000 -0.00005 -0.00005 -2.92004 D35 -0.80541 0.00000 0.00000 -0.00005 -0.00005 -0.80546 D36 1.28595 0.00000 0.00000 -0.00005 -0.00005 1.28589 D37 0.94193 0.00000 0.00000 0.00004 0.00004 0.94197 D38 -2.01794 0.00000 0.00000 -0.00027 -0.00027 -2.01820 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000785 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-6.378170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5101 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5482 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4184 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5062 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4284 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5013 -DE/DX = 0.0 ! ! R13 R(11,17) 1.178 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0953 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3883 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9619 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4271 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.9018 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6302 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.469 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.474 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5968 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4681 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.6907 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.5682 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0737 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.9377 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.9314 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.4313 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.5583 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.1716 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7613 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.4929 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.6751 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.9277 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.7483 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.6051 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.0995 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.674 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.2611 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.3978 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.4509 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.8009 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1902 -DE/DX = 0.0 ! ! A29 A(11,17,16) 100.6514 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9944 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.1952 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.442 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 57.5852 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 175.1972 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.4752 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 177.5025 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -64.8855 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.8999 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -62.0728 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 55.5391 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 46.7765 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 167.7182 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -63.4394 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 171.1304 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -67.9279 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 60.9144 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -71.2105 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 49.7312 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 178.5736 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.4633 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.5001 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.2483 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 87.2791 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -133.8928 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -153.1225 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -14.2945 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -40.2497 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 98.5784 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -62.5962 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -176.5855 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 65.6477 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 54.9445 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 176.101 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -64.0728 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -167.3033 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -46.1468 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 73.6793 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 53.9689 -DE/DX = 0.0 ! ! 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ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 2 days 17 hours 29 minutes 21.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 18:59:46 2017.