Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224544/Gau-10853.inp" -scrdir="/scratch/7224544/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10873. 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 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r017.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.89226 -1.70906 0.57898 6 2.73041 -0.62528 0.58072 1 2.73679 -0.27802 1.62028 1 3.55898 -0.14591 0.05142 6 1.40209 -0.28486 -0.09871 1 1.44072 -0.58709 -1.15203 6 0.2263 -0.96063 0.63204 1 0.19325 -0.59175 1.66504 1 0.45052 -2.03525 0.69263 6 -1.18903 -0.86089 0.05072 1 -1.85892 -1.4667 0.66825 6 -1.35021 -1.20715 -1.42238 1 -0.98505 -2.22568 -1.59782 1 -0.78509 -0.52235 -2.06005 1 -2.40509 -1.16882 -1.71242 8 1.34107 1.15178 -0.06299 8 0.49729 1.62143 -1.14762 1 -0.34217 1.79249 -0.67593 8 -1.7119 0.52124 0.20288 8 -2.10316 0.77694 1.44114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5303 estimate D2E/DX2 ! ! R5 R(5,6) 1.0965 estimate D2E/DX2 ! ! R6 R(5,7) 1.5405 estimate D2E/DX2 ! ! R7 R(5,16) 1.4384 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0994 estimate D2E/DX2 ! ! R10 R(7,10) 1.5333 estimate D2E/DX2 ! ! R11 R(10,11) 1.0941 estimate D2E/DX2 ! ! R12 R(10,12) 1.5218 estimate D2E/DX2 ! ! R13 R(10,19) 1.4855 estimate D2E/DX2 ! ! R14 R(12,13) 1.0961 estimate D2E/DX2 ! ! R15 R(12,14) 1.0931 estimate D2E/DX2 ! ! R16 R(12,15) 1.0947 estimate D2E/DX2 ! ! R17 R(16,17) 1.4522 estimate D2E/DX2 ! ! R18 R(17,18) 0.978 estimate D2E/DX2 ! ! R19 R(19,20) 1.3235 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3002 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7111 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3348 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4027 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8339 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1925 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.548 estimate D2E/DX2 ! ! A8 A(2,5,7) 110.7517 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.3578 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.2017 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.4961 estimate D2E/DX2 ! ! A12 A(7,5,16) 113.2024 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.7871 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.4125 estimate D2E/DX2 ! ! A15 A(5,7,10) 119.7457 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.4289 estimate D2E/DX2 ! ! A17 A(8,7,10) 107.8918 estimate D2E/DX2 ! ! A18 A(9,7,10) 105.8263 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.3702 estimate D2E/DX2 ! ! A20 A(7,10,12) 116.7409 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.2778 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.8252 estimate D2E/DX2 ! ! A23 A(11,10,19) 103.995 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.8764 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.3337 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.554 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.5218 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4521 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.1283 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7645 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.2149 estimate D2E/DX2 ! ! A32 A(16,17,18) 101.2489 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3103 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.404 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.6159 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.2512 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.6408 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.3393 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.7936 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.6504 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.6703 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.1968 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 60.8585 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -53.9619 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -174.5201 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.0843 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 68.0953 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -52.4629 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -55.945 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -170.7654 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 68.6764 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 154.5817 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 38.2974 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -84.9109 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 175.6035 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 49.6743 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -71.1709 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -59.3487 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 174.7221 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 53.8769 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 54.2558 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -71.6734 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 167.4814 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.2214 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.7281 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 176.1302 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -67.4737 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 172.5769 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 51.4351 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -179.6331 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 60.4175 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -60.7242 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -76.6193 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 39.3788 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 156.2387 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 99.8787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.892256 -1.709064 0.578983 2 6 0 2.730410 -0.625283 0.580715 3 1 0 2.736789 -0.278020 1.620279 4 1 0 3.558982 -0.145911 0.051417 5 6 0 1.402091 -0.284863 -0.098705 6 1 0 1.440715 -0.587089 -1.152028 7 6 0 0.226297 -0.960630 0.632040 8 1 0 0.193249 -0.591745 1.665044 9 1 0 0.450517 -2.035250 0.692630 10 6 0 -1.189030 -0.860894 0.050721 11 1 0 -1.858919 -1.466697 0.668252 12 6 0 -1.350209 -1.207150 -1.422380 13 1 0 -0.985048 -2.225679 -1.597823 14 1 0 -0.785085 -0.522349 -2.060049 15 1 0 -2.405090 -1.168817 -1.712422 16 8 0 1.341073 1.151776 -0.062990 17 8 0 0.497286 1.621427 -1.147619 18 1 0 -0.342166 1.792491 -0.675927 19 8 0 -1.711897 0.521240 0.202884 20 8 0 -2.103157 0.776937 1.441137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095800 0.000000 3 H 1.776613 1.096050 0.000000 4 H 1.779409 1.093840 1.776171 0.000000 5 C 2.169839 1.530336 2.176321 2.166569 0.000000 6 H 2.522340 2.160363 3.075877 2.475878 1.096504 7 C 2.769532 2.526989 2.783010 3.479609 1.540500 8 H 3.116499 2.759362 2.563206 3.759085 2.160159 9 H 2.466050 2.682992 3.029097 3.693685 2.143725 10 C 4.201827 3.962123 4.267940 4.801543 2.658580 11 H 4.758190 4.666646 4.841471 5.610580 3.552343 12 C 4.717614 4.582839 5.179248 5.234354 3.190280 13 H 4.476479 4.594771 5.291656 5.262474 3.422361 14 H 4.679276 4.398060 5.099814 4.844679 2.947373 15 H 5.796920 5.650422 6.191877 6.302985 4.228485 16 O 3.317032 2.345752 2.612611 2.572198 1.438378 17 O 4.450753 3.608557 4.035410 3.732982 2.356445 18 H 4.929216 4.106763 4.363432 4.416490 2.773268 19 O 5.129711 4.603408 4.736943 5.315092 3.230740 20 O 5.646031 5.105871 4.956824 5.902778 3.973071 6 7 8 9 10 6 H 0.000000 7 C 2.190261 0.000000 8 H 3.080923 1.097390 0.000000 9 H 2.545668 1.099433 1.759398 0.000000 10 C 2.904674 1.533307 2.142236 2.116429 0.000000 11 H 3.869718 2.146052 2.443467 2.378517 1.094117 12 C 2.871728 2.601304 3.506162 2.898557 1.521808 13 H 2.961087 2.835488 3.834635 2.709850 2.149871 14 H 2.404762 2.909008 3.852048 3.375326 2.175577 15 H 3.929716 3.530445 4.300192 3.832685 2.163860 16 O 2.054163 2.487579 2.709883 3.394287 3.234995 17 O 2.401587 3.147640 3.591886 4.093897 3.231346 18 H 3.011268 3.100581 3.383991 4.141605 2.878480 19 O 3.605987 2.477238 2.646928 3.384010 1.485543 20 O 4.598271 3.016643 2.682705 3.871680 2.334818 11 12 13 14 15 11 H 0.000000 12 C 2.167232 0.000000 13 H 2.544563 1.096141 0.000000 14 H 3.080347 1.093133 1.776224 0.000000 15 H 2.460619 1.094700 1.773869 1.778534 0.000000 16 O 4.198936 3.828247 4.378784 3.363255 4.705265 17 O 4.287843 3.389628 4.147315 2.659470 4.065495 18 H 3.837924 3.251336 4.172395 2.733213 3.754906 19 O 2.046968 2.399924 3.363989 2.658745 2.646735 20 O 2.385560 3.564164 4.416010 3.960273 3.717803 16 17 18 19 20 16 O 0.000000 17 O 1.452229 0.000000 18 H 1.902499 0.977975 0.000000 19 O 3.128720 2.813318 2.065079 0.000000 20 O 3.776986 3.765252 2.935030 1.323532 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 1 0 -2.892256 -1.709064 -0.578983 2 6 0 -2.730410 -0.625283 -0.580715 3 1 0 -2.736789 -0.278020 -1.620279 4 1 0 -3.558982 -0.145910 -0.051417 5 6 0 -1.402091 -0.284863 0.098705 6 1 0 -1.440715 -0.587089 1.152028 7 6 0 -0.226297 -0.960630 -0.632040 8 1 0 -0.193249 -0.591745 -1.665044 9 1 0 -0.450517 -2.035250 -0.692630 10 6 0 1.189030 -0.860894 -0.050721 11 1 0 1.858919 -1.466697 -0.668252 12 6 0 1.350209 -1.207150 1.422380 13 1 0 0.985048 -2.225679 1.597823 14 1 0 0.785085 -0.522349 2.060049 15 1 0 2.405090 -1.168817 1.712422 16 8 0 -1.341073 1.151776 0.062990 17 8 0 -0.497286 1.621427 1.147619 18 1 0 0.342166 1.792491 0.675927 19 8 0 1.711897 0.521240 -0.202884 20 8 0 2.103157 0.776937 -1.441137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0560981 1.1198192 1.0416657 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 506.3708739924 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 = 506.3580771179 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-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) = -497.863275478 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.38150 -19.33572 -19.31113 -19.30384 -10.37209 Alpha occ. eigenvalues -- -10.35499 -10.30848 -10.30037 -10.29014 -1.30128 Alpha occ. eigenvalues -- -1.21707 -1.01723 -0.99937 -0.89322 -0.85271 Alpha occ. eigenvalues -- -0.80740 -0.73058 -0.68070 -0.63805 -0.62032 Alpha occ. eigenvalues -- -0.60725 -0.58868 -0.55568 -0.54719 -0.53373 Alpha occ. eigenvalues -- -0.52503 -0.49998 -0.49075 -0.48104 -0.47517 Alpha occ. eigenvalues -- -0.46182 -0.43953 -0.43578 -0.38622 -0.38043 Alpha occ. eigenvalues -- -0.37497 -0.35908 Alpha virt. eigenvalues -- 0.02478 0.03338 0.03665 0.04362 0.05296 Alpha virt. eigenvalues -- 0.05573 0.05749 0.06338 0.06950 0.07627 Alpha virt. eigenvalues -- 0.08128 0.09460 0.10388 0.10589 0.10707 Alpha virt. eigenvalues -- 0.11386 0.11847 0.12196 0.12412 0.13031 Alpha virt. eigenvalues -- 0.13386 0.13882 0.14041 0.14435 0.14829 Alpha virt. eigenvalues -- 0.15068 0.15642 0.15756 0.16297 0.17605 Alpha virt. eigenvalues -- 0.18532 0.18761 0.19685 0.20190 0.20430 Alpha virt. eigenvalues -- 0.20815 0.21290 0.21548 0.22382 0.22935 Alpha virt. eigenvalues -- 0.23876 0.24004 0.24468 0.24539 0.25305 Alpha virt. eigenvalues -- 0.25367 0.26337 0.26692 0.27040 0.27218 Alpha virt. eigenvalues -- 0.28102 0.28549 0.29108 0.29694 0.30115 Alpha virt. eigenvalues -- 0.30610 0.30920 0.31561 0.32056 0.32604 Alpha virt. eigenvalues -- 0.32967 0.33585 0.34864 0.34994 0.35103 Alpha virt. eigenvalues -- 0.35590 0.35999 0.37183 0.37405 0.38015 Alpha virt. eigenvalues -- 0.38663 0.39109 0.39159 0.39857 0.40125 Alpha virt. eigenvalues -- 0.40684 0.41140 0.41385 0.41645 0.42178 Alpha virt. eigenvalues -- 0.42600 0.42898 0.43448 0.43611 0.44619 Alpha virt. eigenvalues -- 0.44848 0.45690 0.46164 0.46208 0.46781 Alpha virt. eigenvalues -- 0.48023 0.48302 0.49375 0.49959 0.50085 Alpha virt. eigenvalues -- 0.50883 0.50966 0.51557 0.51755 0.52747 Alpha virt. eigenvalues -- 0.53306 0.53783 0.54514 0.54680 0.55443 Alpha virt. eigenvalues -- 0.55780 0.56390 0.56910 0.57519 0.58144 Alpha virt. eigenvalues -- 0.58410 0.59255 0.59584 0.61203 0.61371 Alpha virt. eigenvalues -- 0.62186 0.62393 0.63178 0.63655 0.64399 Alpha virt. eigenvalues -- 0.65283 0.66294 0.67289 0.67733 0.68196 Alpha virt. eigenvalues -- 0.68922 0.70799 0.71871 0.72131 0.73221 Alpha virt. eigenvalues -- 0.73942 0.74257 0.74626 0.75693 0.76321 Alpha virt. eigenvalues -- 0.77010 0.78093 0.78693 0.79313 0.79933 Alpha virt. eigenvalues -- 0.80784 0.81035 0.81418 0.81883 0.82854 Alpha virt. eigenvalues -- 0.83355 0.83853 0.84779 0.85541 0.85862 Alpha virt. eigenvalues -- 0.86651 0.87854 0.88457 0.88961 0.89298 Alpha virt. eigenvalues -- 0.89377 0.90816 0.91437 0.92282 0.92994 Alpha virt. eigenvalues -- 0.93126 0.93257 0.93722 0.94111 0.95185 Alpha virt. eigenvalues -- 0.96028 0.96660 0.97107 0.97913 0.98641 Alpha virt. eigenvalues -- 0.99146 0.99953 1.00216 1.01036 1.01109 Alpha virt. eigenvalues -- 1.01262 1.02270 1.03252 1.04047 1.04873 Alpha virt. eigenvalues -- 1.05569 1.06480 1.06843 1.07210 1.07791 Alpha virt. eigenvalues -- 1.09110 1.09303 1.10339 1.10614 1.11223 Alpha virt. eigenvalues -- 1.11865 1.12162 1.14012 1.14171 1.14559 Alpha virt. eigenvalues -- 1.15477 1.16322 1.16533 1.17897 1.18539 Alpha virt. eigenvalues -- 1.18632 1.19759 1.20910 1.21498 1.22436 Alpha virt. eigenvalues -- 1.23052 1.23465 1.23713 1.25049 1.25921 Alpha virt. eigenvalues -- 1.26821 1.26863 1.28425 1.29030 1.29369 Alpha virt. eigenvalues -- 1.29763 1.31672 1.32396 1.32790 1.33962 Alpha virt. eigenvalues -- 1.34450 1.34905 1.35745 1.36897 1.37631 Alpha virt. eigenvalues -- 1.38422 1.40409 1.40732 1.40881 1.42279 Alpha virt. eigenvalues -- 1.42740 1.43714 1.45184 1.45770 1.46821 Alpha virt. eigenvalues -- 1.47152 1.48226 1.49533 1.50415 1.51072 Alpha virt. eigenvalues -- 1.51889 1.52268 1.53483 1.53571 1.54254 Alpha virt. eigenvalues -- 1.55189 1.55267 1.55533 1.56335 1.57655 Alpha virt. eigenvalues -- 1.58686 1.59308 1.59927 1.60547 1.60619 Alpha virt. eigenvalues -- 1.60972 1.62239 1.62567 1.63613 1.64858 Alpha virt. eigenvalues -- 1.65313 1.66072 1.67250 1.67655 1.68105 Alpha virt. eigenvalues -- 1.70140 1.70527 1.71801 1.72478 1.72834 Alpha virt. eigenvalues -- 1.73225 1.74299 1.75189 1.75462 1.76026 Alpha virt. eigenvalues -- 1.77235 1.78328 1.79362 1.79896 1.81055 Alpha virt. eigenvalues -- 1.81457 1.82379 1.83211 1.84878 1.85211 Alpha virt. eigenvalues -- 1.86378 1.87058 1.88089 1.88547 1.89739 Alpha virt. eigenvalues -- 1.89806 1.90557 1.92832 1.93767 1.93970 Alpha virt. eigenvalues -- 1.94561 1.97097 1.97756 1.99442 1.99821 Alpha virt. eigenvalues -- 2.00482 2.03114 2.04253 2.04419 2.04820 Alpha virt. eigenvalues -- 2.06405 2.06913 2.08620 2.09313 2.09790 Alpha virt. eigenvalues -- 2.11094 2.11653 2.12664 2.12860 2.13955 Alpha virt. eigenvalues -- 2.15458 2.16092 2.16684 2.18071 2.19197 Alpha virt. eigenvalues -- 2.20147 2.21010 2.22354 2.22804 2.24221 Alpha virt. eigenvalues -- 2.25445 2.27469 2.27781 2.29195 2.30512 Alpha virt. eigenvalues -- 2.30845 2.31994 2.33710 2.35919 2.36629 Alpha virt. eigenvalues -- 2.38000 2.38955 2.39705 2.41701 2.42182 Alpha virt. eigenvalues -- 2.43889 2.45151 2.47041 2.48580 2.50215 Alpha virt. eigenvalues -- 2.50884 2.52369 2.54367 2.54873 2.56182 Alpha virt. eigenvalues -- 2.57762 2.59542 2.60756 2.61588 2.63089 Alpha virt. eigenvalues -- 2.63941 2.66155 2.66490 2.69872 2.71491 Alpha virt. eigenvalues -- 2.74521 2.75888 2.77592 2.78221 2.81376 Alpha virt. eigenvalues -- 2.82702 2.84715 2.87735 2.89179 2.90263 Alpha virt. eigenvalues -- 2.90945 2.94119 2.95290 2.96345 2.98377 Alpha virt. eigenvalues -- 3.00157 3.02652 3.04031 3.05977 3.08580 Alpha virt. eigenvalues -- 3.11575 3.13042 3.14982 3.17200 3.20215 Alpha virt. eigenvalues -- 3.21687 3.22624 3.23613 3.24899 3.26017 Alpha virt. eigenvalues -- 3.29136 3.30682 3.31017 3.32414 3.33697 Alpha virt. eigenvalues -- 3.36604 3.37277 3.40176 3.41512 3.41966 Alpha virt. eigenvalues -- 3.43628 3.44690 3.46766 3.47830 3.48192 Alpha virt. eigenvalues -- 3.49038 3.50458 3.51491 3.52288 3.54024 Alpha virt. eigenvalues -- 3.54715 3.55596 3.58160 3.58879 3.60042 Alpha virt. eigenvalues -- 3.61088 3.61829 3.62998 3.65222 3.65656 Alpha virt. eigenvalues -- 3.68282 3.68778 3.71085 3.71706 3.72023 Alpha virt. eigenvalues -- 3.75119 3.75771 3.76067 3.78578 3.79193 Alpha virt. eigenvalues -- 3.80614 3.81796 3.82545 3.84161 3.86483 Alpha virt. eigenvalues -- 3.88127 3.88681 3.89548 3.90511 3.92316 Alpha virt. eigenvalues -- 3.94308 3.95938 3.97917 3.98505 3.98931 Alpha virt. eigenvalues -- 4.01485 4.02110 4.03688 4.04487 4.05256 Alpha virt. eigenvalues -- 4.05525 4.06971 4.08581 4.09504 4.10269 Alpha virt. eigenvalues -- 4.12080 4.13461 4.14021 4.15987 4.18264 Alpha virt. eigenvalues -- 4.18449 4.20574 4.22325 4.22915 4.25110 Alpha virt. eigenvalues -- 4.27485 4.28123 4.30798 4.32250 4.33161 Alpha virt. eigenvalues -- 4.35129 4.35680 4.35985 4.39488 4.41399 Alpha virt. eigenvalues -- 4.42570 4.44610 4.45575 4.46713 4.47490 Alpha virt. eigenvalues -- 4.50030 4.50570 4.52178 4.55051 4.55854 Alpha virt. eigenvalues -- 4.57401 4.58770 4.60316 4.61102 4.62484 Alpha virt. eigenvalues -- 4.64141 4.65450 4.66779 4.68293 4.68429 Alpha virt. eigenvalues -- 4.71139 4.72592 4.74719 4.75303 4.79602 Alpha virt. eigenvalues -- 4.80597 4.81244 4.82489 4.84610 4.86681 Alpha virt. eigenvalues -- 4.89713 4.92791 4.93522 4.94766 4.95958 Alpha virt. eigenvalues -- 4.97566 4.99122 4.99785 5.00259 5.01495 Alpha virt. eigenvalues -- 5.04349 5.06269 5.07551 5.08887 5.12408 Alpha virt. eigenvalues -- 5.13846 5.15059 5.15560 5.16784 5.17918 Alpha virt. eigenvalues -- 5.19319 5.22028 5.23339 5.24446 5.25152 Alpha virt. eigenvalues -- 5.26530 5.27024 5.30675 5.31481 5.32791 Alpha virt. eigenvalues -- 5.35807 5.36216 5.38222 5.39888 5.45258 Alpha virt. eigenvalues -- 5.46447 5.50683 5.51677 5.53620 5.55627 Alpha virt. eigenvalues -- 5.58124 5.61935 5.62963 5.63854 5.67332 Alpha virt. eigenvalues -- 5.74424 5.78874 5.83074 5.83567 5.84052 Alpha virt. eigenvalues -- 5.87108 5.88256 5.90363 5.94249 5.94444 Alpha virt. eigenvalues -- 5.95215 5.98411 6.01045 6.05857 6.07111 Alpha virt. eigenvalues -- 6.16005 6.20014 6.24178 6.25879 6.28266 Alpha virt. eigenvalues -- 6.32305 6.34076 6.38658 6.40234 6.45428 Alpha virt. eigenvalues -- 6.47158 6.47583 6.51050 6.53516 6.55513 Alpha virt. eigenvalues -- 6.57654 6.59566 6.61217 6.63618 6.64716 Alpha virt. eigenvalues -- 6.64995 6.68849 6.71603 6.72190 6.76229 Alpha virt. eigenvalues -- 6.77765 6.79553 6.82347 6.88335 6.91229 Alpha virt. eigenvalues -- 6.94432 6.97440 7.01175 7.02401 7.03776 Alpha virt. eigenvalues -- 7.04970 7.08538 7.10247 7.12815 7.17902 Alpha virt. eigenvalues -- 7.20185 7.21527 7.25183 7.30454 7.35751 Alpha virt. eigenvalues -- 7.37381 7.42419 7.44584 7.62767 7.72687 Alpha virt. eigenvalues -- 7.77317 7.83384 7.90721 8.16289 8.28717 Alpha virt. eigenvalues -- 8.35494 13.29249 14.90945 15.21720 15.76689 Alpha virt. eigenvalues -- 17.26066 17.30783 17.53768 17.95349 18.84689 Beta occ. eigenvalues -- -19.37302 -19.31849 -19.31114 -19.30374 -10.37240 Beta occ. eigenvalues -- -10.35500 -10.30825 -10.30034 -10.29013 -1.27274 Beta occ. eigenvalues -- -1.21688 -1.01702 -0.97202 -0.88259 -0.84627 Beta occ. eigenvalues -- -0.80685 -0.72781 -0.67666 -0.63275 -0.60864 Beta occ. eigenvalues -- -0.58894 -0.57503 -0.55207 -0.53665 -0.52448 Beta occ. eigenvalues -- -0.50726 -0.49571 -0.48401 -0.47751 -0.47360 Beta occ. eigenvalues -- -0.45743 -0.43607 -0.42514 -0.38251 -0.36189 Beta occ. eigenvalues -- -0.35873 Beta virt. eigenvalues -- -0.04529 0.02499 0.03351 0.03706 0.04371 Beta virt. eigenvalues -- 0.05351 0.05586 0.05764 0.06359 0.06974 Beta virt. eigenvalues -- 0.07653 0.08160 0.09482 0.10434 0.10665 Beta virt. eigenvalues -- 0.10746 0.11455 0.11938 0.12242 0.12530 Beta virt. eigenvalues -- 0.13081 0.13518 0.13990 0.14180 0.14580 Beta virt. eigenvalues -- 0.14855 0.15171 0.15691 0.15795 0.16329 Beta virt. eigenvalues -- 0.17641 0.18824 0.18826 0.19717 0.20366 Beta virt. eigenvalues -- 0.20556 0.21203 0.21342 0.21595 0.22536 Beta virt. eigenvalues -- 0.23080 0.23965 0.24173 0.24560 0.24735 Beta virt. eigenvalues -- 0.25322 0.25518 0.26368 0.26836 0.27172 Beta virt. eigenvalues -- 0.27333 0.28203 0.28605 0.29195 0.29744 Beta virt. eigenvalues -- 0.30136 0.30732 0.30972 0.31632 0.32093 Beta virt. eigenvalues -- 0.32620 0.33016 0.33614 0.34948 0.35020 Beta virt. eigenvalues -- 0.35153 0.35643 0.36034 0.37237 0.37423 Beta virt. eigenvalues -- 0.38042 0.38674 0.39163 0.39206 0.39865 Beta virt. eigenvalues -- 0.40150 0.40730 0.41156 0.41402 0.41698 Beta virt. eigenvalues -- 0.42205 0.42615 0.42916 0.43466 0.43639 Beta virt. eigenvalues -- 0.44735 0.44902 0.45744 0.46181 0.46227 Beta virt. eigenvalues -- 0.46811 0.48083 0.48335 0.49393 0.50020 Beta virt. eigenvalues -- 0.50148 0.50895 0.50990 0.51568 0.51800 Beta virt. eigenvalues -- 0.52766 0.53323 0.53817 0.54536 0.54713 Beta virt. eigenvalues -- 0.55455 0.55826 0.56492 0.56935 0.57574 Beta virt. eigenvalues -- 0.58170 0.58421 0.59316 0.59618 0.61232 Beta virt. eigenvalues -- 0.61395 0.62241 0.62450 0.63211 0.63755 Beta virt. eigenvalues -- 0.64436 0.65382 0.66323 0.67379 0.67760 Beta virt. eigenvalues -- 0.68271 0.68950 0.70841 0.72050 0.72273 Beta virt. eigenvalues -- 0.73258 0.74008 0.74326 0.74652 0.75926 Beta virt. eigenvalues -- 0.76362 0.77243 0.78255 0.78780 0.79367 Beta virt. eigenvalues -- 0.80277 0.80795 0.81057 0.81509 0.81943 Beta virt. eigenvalues -- 0.82897 0.83450 0.83921 0.84858 0.85571 Beta virt. eigenvalues -- 0.85965 0.86695 0.88008 0.88572 0.89035 Beta virt. eigenvalues -- 0.89447 0.89463 0.90898 0.91491 0.92397 Beta virt. eigenvalues -- 0.93086 0.93171 0.93453 0.93760 0.94150 Beta virt. eigenvalues -- 0.95252 0.96056 0.96791 0.97125 0.97955 Beta virt. eigenvalues -- 0.98766 0.99244 1.00000 1.00315 1.01109 Beta virt. eigenvalues -- 1.01156 1.01339 1.02462 1.03372 1.04107 Beta virt. eigenvalues -- 1.04988 1.05674 1.06571 1.06901 1.07264 Beta virt. eigenvalues -- 1.07834 1.09145 1.09405 1.10400 1.10672 Beta virt. eigenvalues -- 1.11260 1.11941 1.12204 1.14052 1.14324 Beta virt. eigenvalues -- 1.14591 1.15553 1.16341 1.16559 1.18000 Beta virt. eigenvalues -- 1.18567 1.18672 1.19809 1.20954 1.21596 Beta virt. eigenvalues -- 1.22515 1.23185 1.23528 1.23758 1.25164 Beta virt. eigenvalues -- 1.25994 1.26859 1.26912 1.28474 1.29077 Beta virt. eigenvalues -- 1.29536 1.29884 1.31794 1.32468 1.32799 Beta virt. eigenvalues -- 1.33988 1.34480 1.34984 1.35821 1.37011 Beta virt. eigenvalues -- 1.37688 1.38488 1.40473 1.40796 1.41003 Beta virt. eigenvalues -- 1.42447 1.42800 1.43761 1.45351 1.45840 Beta virt. eigenvalues -- 1.46914 1.47247 1.48261 1.49580 1.50496 Beta virt. eigenvalues -- 1.51129 1.51985 1.52411 1.53517 1.53619 Beta virt. eigenvalues -- 1.54337 1.55281 1.55345 1.55569 1.56381 Beta virt. eigenvalues -- 1.57706 1.58717 1.59332 1.60025 1.60589 Beta virt. eigenvalues -- 1.60791 1.61038 1.62310 1.62620 1.63693 Beta virt. eigenvalues -- 1.64926 1.65351 1.66144 1.67309 1.67870 Beta virt. eigenvalues -- 1.68148 1.70184 1.70568 1.71835 1.72505 Beta virt. eigenvalues -- 1.72923 1.73273 1.74340 1.75285 1.75561 Beta virt. eigenvalues -- 1.76070 1.77269 1.78415 1.79441 1.79945 Beta virt. eigenvalues -- 1.81109 1.81519 1.82559 1.83290 1.84972 Beta virt. eigenvalues -- 1.85247 1.86458 1.87179 1.88160 1.88649 Beta virt. eigenvalues -- 1.89799 1.89938 1.90668 1.92979 1.93856 Beta virt. eigenvalues -- 1.94088 1.94691 1.97329 1.97914 1.99717 Beta virt. eigenvalues -- 2.00021 2.00540 2.03199 2.04491 2.04558 Beta virt. eigenvalues -- 2.04900 2.06650 2.07128 2.08692 2.09573 Beta virt. eigenvalues -- 2.10349 2.11219 2.11844 2.12890 2.13186 Beta virt. eigenvalues -- 2.14336 2.16007 2.16729 2.17581 2.18353 Beta virt. eigenvalues -- 2.19771 2.20446 2.21275 2.22662 2.23242 Beta virt. eigenvalues -- 2.24366 2.25756 2.27776 2.28302 2.29562 Beta virt. eigenvalues -- 2.30898 2.31221 2.32156 2.33928 2.36083 Beta virt. eigenvalues -- 2.36773 2.38154 2.39098 2.40116 2.41845 Beta virt. eigenvalues -- 2.42333 2.44129 2.45681 2.47282 2.48891 Beta virt. eigenvalues -- 2.50373 2.51090 2.52525 2.54540 2.55151 Beta virt. eigenvalues -- 2.56351 2.57997 2.59823 2.61130 2.61770 Beta virt. eigenvalues -- 2.63308 2.64128 2.66286 2.66719 2.70130 Beta virt. eigenvalues -- 2.71606 2.74836 2.76081 2.77884 2.78693 Beta virt. eigenvalues -- 2.81472 2.82994 2.84989 2.87877 2.89359 Beta virt. eigenvalues -- 2.90371 2.91093 2.94244 2.95708 2.96542 Beta virt. eigenvalues -- 2.98588 3.00360 3.02969 3.04225 3.06098 Beta virt. eigenvalues -- 3.08782 3.11981 3.13248 3.15176 3.17260 Beta virt. eigenvalues -- 3.20254 3.21783 3.22730 3.23925 3.25470 Beta virt. eigenvalues -- 3.26463 3.29336 3.30824 3.31617 3.32796 Beta virt. eigenvalues -- 3.33779 3.36647 3.37390 3.40245 3.41728 Beta virt. eigenvalues -- 3.42225 3.43720 3.44713 3.46850 3.47924 Beta virt. eigenvalues -- 3.48230 3.49079 3.50542 3.51551 3.52369 Beta virt. eigenvalues -- 3.54071 3.54761 3.55638 3.58187 3.58977 Beta virt. eigenvalues -- 3.60078 3.61169 3.61880 3.63044 3.65251 Beta virt. eigenvalues -- 3.65684 3.68337 3.68829 3.71163 3.71741 Beta virt. eigenvalues -- 3.72106 3.75158 3.75798 3.76133 3.78647 Beta virt. eigenvalues -- 3.79227 3.80628 3.81835 3.82563 3.84241 Beta virt. eigenvalues -- 3.86620 3.88172 3.88695 3.89639 3.90587 Beta virt. eigenvalues -- 3.92375 3.94361 3.95999 3.98038 3.98538 Beta virt. eigenvalues -- 3.98964 4.01687 4.02163 4.03741 4.04643 Beta virt. eigenvalues -- 4.05446 4.05620 4.07027 4.08729 4.09540 Beta virt. eigenvalues -- 4.10383 4.12190 4.13552 4.14074 4.16059 Beta virt. eigenvalues -- 4.18321 4.18510 4.20786 4.22464 4.23002 Beta virt. eigenvalues -- 4.25179 4.27564 4.28629 4.31113 4.32475 Beta virt. eigenvalues -- 4.33282 4.35258 4.35841 4.36394 4.39512 Beta virt. eigenvalues -- 4.42082 4.43740 4.44697 4.45793 4.46830 Beta virt. eigenvalues -- 4.47770 4.50131 4.51106 4.52536 4.55723 Beta virt. eigenvalues -- 4.56103 4.57723 4.58905 4.60664 4.61286 Beta virt. eigenvalues -- 4.62619 4.64334 4.65531 4.66869 4.68333 Beta virt. eigenvalues -- 4.68577 4.71200 4.72851 4.74980 4.75639 Beta virt. eigenvalues -- 4.79794 4.80722 4.81765 4.82563 4.84637 Beta virt. eigenvalues -- 4.86795 4.89791 4.92825 4.93555 4.94884 Beta virt. eigenvalues -- 4.96043 4.97597 4.99151 4.99899 5.00506 Beta virt. eigenvalues -- 5.01575 5.04447 5.06324 5.07597 5.09013 Beta virt. eigenvalues -- 5.12445 5.13889 5.15078 5.15777 5.16838 Beta virt. eigenvalues -- 5.18023 5.19349 5.22120 5.23383 5.24501 Beta virt. eigenvalues -- 5.25192 5.26612 5.27085 5.30766 5.31568 Beta virt. eigenvalues -- 5.32827 5.35902 5.36252 5.38295 5.39950 Beta virt. eigenvalues -- 5.45359 5.46501 5.50732 5.51705 5.53632 Beta virt. eigenvalues -- 5.55680 5.58225 5.62099 5.63032 5.63868 Beta virt. eigenvalues -- 5.67422 5.74657 5.79010 5.83645 5.83679 Beta virt. eigenvalues -- 5.84642 5.87299 5.88380 5.90501 5.94303 Beta virt. eigenvalues -- 5.94979 5.95666 5.99590 6.01546 6.06033 Beta virt. eigenvalues -- 6.08040 6.16166 6.21540 6.27531 6.29721 Beta virt. eigenvalues -- 6.30769 6.32581 6.34331 6.39045 6.40405 Beta virt. eigenvalues -- 6.47206 6.48080 6.48852 6.51571 6.54515 Beta virt. eigenvalues -- 6.55766 6.58047 6.59933 6.61640 6.64071 Beta virt. eigenvalues -- 6.66068 6.66391 6.69447 6.72449 6.73172 Beta virt. eigenvalues -- 6.79389 6.81229 6.81418 6.84168 6.89433 Beta virt. eigenvalues -- 6.91790 6.94622 7.00252 7.02269 7.02590 Beta virt. eigenvalues -- 7.04838 7.07269 7.09274 7.10781 7.15427 Beta virt. eigenvalues -- 7.19640 7.20798 7.22403 7.25633 7.32328 Beta virt. eigenvalues -- 7.36937 7.37992 7.44212 7.45975 7.62814 Beta virt. eigenvalues -- 7.72714 7.78114 7.83573 7.91965 8.16320 Beta virt. eigenvalues -- 8.29704 8.35519 13.32188 14.91221 15.22746 Beta virt. eigenvalues -- 15.76741 17.26082 17.30775 17.53775 17.95355 Beta virt. eigenvalues -- 18.84701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.347267 0.376703 -0.003841 -0.004771 0.010190 0.002855 2 C 0.376703 6.441602 0.440844 0.452436 -0.419766 -0.156333 3 H -0.003841 0.440844 0.393155 0.001592 -0.052847 -0.012045 4 H -0.004771 0.452436 0.001592 0.373088 -0.068428 -0.024397 5 C 0.010190 -0.419766 -0.052847 -0.068428 5.599059 0.419847 6 H 0.002855 -0.156333 -0.012045 -0.024397 0.419847 0.580020 7 C 0.008034 0.077817 -0.013541 0.006051 -0.022267 -0.048719 8 H 0.004459 -0.096814 -0.036100 -0.004391 -0.045428 0.032070 9 H -0.017511 0.022979 0.006292 0.002633 0.049517 -0.017166 10 C 0.004221 -0.028348 0.001397 -0.002614 0.039724 0.018634 11 H 0.001135 0.003948 0.000118 0.000053 -0.038856 -0.003211 12 C 0.001123 -0.007343 -0.000062 -0.000223 -0.063242 0.002851 13 H 0.000295 0.001455 -0.000242 0.000132 -0.007038 -0.004020 14 H 0.000880 -0.002383 -0.000374 -0.000540 -0.007191 -0.009783 15 H -0.000402 -0.000938 0.000188 0.000061 0.012131 0.004878 16 O -0.010258 0.091262 0.026956 0.027981 -0.241854 -0.089892 17 O 0.000773 -0.007313 -0.002675 -0.004461 -0.003155 -0.025358 18 H 0.000093 0.003496 -0.000584 -0.000400 -0.020715 0.006254 19 O -0.000288 0.005302 -0.000468 0.000464 0.016750 -0.012889 20 O 0.000047 0.003711 0.000256 0.000092 0.002375 -0.001835 7 8 9 10 11 12 1 H 0.008034 0.004459 -0.017511 0.004221 0.001135 0.001123 2 C 0.077817 -0.096814 0.022979 -0.028348 0.003948 -0.007343 3 H -0.013541 -0.036100 0.006292 0.001397 0.000118 -0.000062 4 H 0.006051 -0.004391 0.002633 -0.002614 0.000053 -0.000223 5 C -0.022267 -0.045428 0.049517 0.039724 -0.038856 -0.063242 6 H -0.048719 0.032070 -0.017166 0.018634 -0.003211 0.002851 7 C 6.077204 0.392448 0.327951 -0.176444 -0.205118 0.068005 8 H 0.392448 0.655380 -0.062985 -0.035251 -0.020792 0.015981 9 H 0.327951 -0.062985 0.556326 -0.079400 -0.110650 0.008663 10 C -0.176444 -0.035251 -0.079400 5.785159 0.301225 -0.174614 11 H -0.205118 -0.020792 -0.110650 0.301225 0.985038 -0.120350 12 C 0.068005 0.015981 0.008663 -0.174614 -0.120350 6.069223 13 H 0.027362 0.000857 -0.001725 -0.018505 -0.003002 0.372900 14 H -0.048901 0.007864 -0.010969 0.039502 0.007126 0.313191 15 H 0.006412 -0.002611 0.009641 -0.050259 -0.058454 0.479744 16 O 0.113977 0.007976 -0.010326 0.013061 0.005839 0.009840 17 O -0.020309 -0.003066 0.002281 -0.018112 0.003246 -0.004138 18 H 0.012180 0.003357 -0.000320 -0.018769 0.004607 0.013161 19 O 0.074517 -0.039666 0.030891 0.017424 -0.212939 0.039669 20 O 0.038354 -0.029373 0.009004 -0.070795 -0.002332 -0.010237 13 14 15 16 17 18 1 H 0.000295 0.000880 -0.000402 -0.010258 0.000773 0.000093 2 C 0.001455 -0.002383 -0.000938 0.091262 -0.007313 0.003496 3 H -0.000242 -0.000374 0.000188 0.026956 -0.002675 -0.000584 4 H 0.000132 -0.000540 0.000061 0.027981 -0.004461 -0.000400 5 C -0.007038 -0.007191 0.012131 -0.241854 -0.003155 -0.020715 6 H -0.004020 -0.009783 0.004878 -0.089892 -0.025358 0.006254 7 C 0.027362 -0.048901 0.006412 0.113977 -0.020309 0.012180 8 H 0.000857 0.007864 -0.002611 0.007976 -0.003066 0.003357 9 H -0.001725 -0.010969 0.009641 -0.010326 0.002281 -0.000320 10 C -0.018505 0.039502 -0.050259 0.013061 -0.018112 -0.018769 11 H -0.003002 0.007126 -0.058454 0.005839 0.003246 0.004607 12 C 0.372900 0.313191 0.479744 0.009840 -0.004138 0.013161 13 H 0.351563 -0.018550 0.004388 0.001071 0.001973 -0.000047 14 H -0.018550 0.442200 -0.039701 0.002692 -0.017036 0.002919 15 H 0.004388 -0.039701 0.461048 -0.002249 0.002323 -0.001456 16 O 0.001071 0.002692 -0.002249 8.722986 -0.168798 0.026451 17 O 0.001973 -0.017036 0.002323 -0.168798 8.493587 0.184647 18 H -0.000047 0.002919 -0.001456 0.026451 0.184647 0.536127 19 O -0.000488 0.003346 0.019080 0.004205 -0.016362 -0.025938 20 O 0.000416 -0.002063 -0.004118 -0.001892 0.006633 0.008026 19 20 1 H -0.000288 0.000047 2 C 0.005302 0.003711 3 H -0.000468 0.000256 4 H 0.000464 0.000092 5 C 0.016750 0.002375 6 H -0.012889 -0.001835 7 C 0.074517 0.038354 8 H -0.039666 -0.029373 9 H 0.030891 0.009004 10 C 0.017424 -0.070795 11 H -0.212939 -0.002332 12 C 0.039669 -0.010237 13 H -0.000488 0.000416 14 H 0.003346 -0.002063 15 H 0.019080 -0.004118 16 O 0.004205 -0.001892 17 O -0.016362 0.006633 18 H -0.025938 0.008026 19 O 8.597767 -0.261033 20 O -0.261033 8.699556 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000064 -0.000653 -0.000181 0.000420 0.000663 0.000337 2 C -0.000653 0.005717 -0.000837 -0.001268 -0.009104 -0.002700 3 H -0.000181 -0.000837 -0.000367 0.000341 0.000404 0.000032 4 H 0.000420 -0.001268 0.000341 0.000877 0.000567 0.000937 5 C 0.000663 -0.009104 0.000404 0.000567 0.012813 0.002065 6 H 0.000337 -0.002700 0.000032 0.000937 0.002065 0.003022 7 C 0.000444 0.002619 -0.000681 -0.000914 -0.006542 -0.003692 8 H 0.000325 -0.002138 0.000099 0.000317 0.006252 0.000462 9 H -0.001369 0.006463 0.000420 -0.000719 -0.009241 -0.001796 10 C 0.000090 -0.000157 0.000552 -0.000043 0.003400 0.002552 11 H 0.000085 -0.000144 -0.000060 0.000036 0.001639 0.000186 12 C -0.000019 0.001289 0.000106 0.000006 -0.000986 -0.000871 13 H 0.000055 -0.000131 -0.000030 0.000003 0.001256 -0.000534 14 H -0.000034 0.000102 -0.000022 -0.000022 0.000375 0.000056 15 H -0.000011 0.000179 0.000048 -0.000010 -0.000974 0.000197 16 O -0.000006 0.001671 0.000037 -0.000452 -0.000883 -0.000381 17 O -0.000002 0.000398 0.000016 0.000085 -0.000342 -0.000214 18 H 0.000005 0.000127 0.000046 -0.000054 -0.000116 0.000051 19 O 0.000087 -0.002425 -0.000220 0.000255 -0.000343 0.000126 20 O -0.000043 0.000580 0.000078 -0.000097 -0.001035 -0.000179 7 8 9 10 11 12 1 H 0.000444 0.000325 -0.001369 0.000090 0.000085 -0.000019 2 C 0.002619 -0.002138 0.006463 -0.000157 -0.000144 0.001289 3 H -0.000681 0.000099 0.000420 0.000552 -0.000060 0.000106 4 H -0.000914 0.000317 -0.000719 -0.000043 0.000036 0.000006 5 C -0.006542 0.006252 -0.009241 0.003400 0.001639 -0.000986 6 H -0.003692 0.000462 -0.001796 0.002552 0.000186 -0.000871 7 C 0.016609 -0.004358 0.008007 -0.001118 -0.003083 0.010863 8 H -0.004358 -0.003294 -0.005251 0.007342 0.000010 -0.003889 9 H 0.008007 -0.005251 0.017998 -0.012381 -0.007852 0.006304 10 C -0.001118 0.007342 -0.012381 0.009787 0.016049 -0.024012 11 H -0.003083 0.000010 -0.007852 0.016049 0.029801 -0.018544 12 C 0.010863 -0.003889 0.006304 -0.024012 -0.018544 0.017970 13 H -0.004905 0.000209 -0.000863 0.006732 0.002465 -0.002483 14 H 0.003341 -0.000135 -0.001014 0.008067 0.000979 -0.008485 15 H 0.000896 -0.000693 0.002573 -0.030753 -0.009527 0.019486 16 O 0.001959 -0.001096 0.000774 -0.001461 -0.000288 0.000054 17 O 0.001423 -0.000295 0.000094 -0.001350 -0.000377 0.000255 18 H 0.000345 -0.000309 0.000200 0.000213 -0.000708 -0.000091 19 O -0.008632 0.003651 -0.006743 -0.001449 -0.006299 0.007541 20 O 0.002963 0.001941 0.003163 0.002091 0.001565 -0.003943 13 14 15 16 17 18 1 H 0.000055 -0.000034 -0.000011 -0.000006 -0.000002 0.000005 2 C -0.000131 0.000102 0.000179 0.001671 0.000398 0.000127 3 H -0.000030 -0.000022 0.000048 0.000037 0.000016 0.000046 4 H 0.000003 -0.000022 -0.000010 -0.000452 0.000085 -0.000054 5 C 0.001256 0.000375 -0.000974 -0.000883 -0.000342 -0.000116 6 H -0.000534 0.000056 0.000197 -0.000381 -0.000214 0.000051 7 C -0.004905 0.003341 0.000896 0.001959 0.001423 0.000345 8 H 0.000209 -0.000135 -0.000693 -0.001096 -0.000295 -0.000309 9 H -0.000863 -0.001014 0.002573 0.000774 0.000094 0.000200 10 C 0.006732 0.008067 -0.030753 -0.001461 -0.001350 0.000213 11 H 0.002465 0.000979 -0.009527 -0.000288 -0.000377 -0.000708 12 C -0.002483 -0.008485 0.019486 0.000054 0.000255 -0.000091 13 H -0.001873 0.005120 -0.005217 0.000045 -0.000007 0.000021 14 H 0.005120 -0.003641 -0.004101 -0.000147 -0.000192 -0.000227 15 H -0.005217 -0.004101 0.022179 0.000112 0.000344 0.000340 16 O 0.000045 -0.000147 0.000112 -0.000868 0.000198 0.000045 17 O -0.000007 -0.000192 0.000344 0.000198 0.003584 -0.000377 18 H 0.000021 -0.000227 0.000340 0.000045 -0.000377 -0.000728 19 O -0.000105 -0.001223 0.010106 -0.000630 -0.000327 0.000453 20 O 0.000093 0.000048 -0.002098 0.000870 0.000896 0.000593 19 20 1 H 0.000087 -0.000043 2 C -0.002425 0.000580 3 H -0.000220 0.000078 4 H 0.000255 -0.000097 5 C -0.000343 -0.001035 6 H 0.000126 -0.000179 7 C -0.008632 0.002963 8 H 0.003651 0.001941 9 H -0.006743 0.003163 10 C -0.001449 0.002091 11 H -0.006299 0.001565 12 C 0.007541 -0.003943 13 H -0.000105 0.000093 14 H -0.001223 0.000048 15 H 0.010106 -0.002098 16 O -0.000630 0.000870 17 O -0.000327 0.000896 18 H 0.000453 0.000593 19 O 0.426427 -0.155849 20 O -0.155849 0.875633 Mulliken charges and spin densities: 1 2 1 H 0.278995 0.000129 2 C -1.202319 -0.000413 3 H 0.251981 -0.000220 4 H 0.245639 0.000264 5 C 0.841196 -0.000132 6 H 0.338238 -0.000346 7 C -0.695016 0.015543 8 H 0.256084 -0.000852 9 H 0.284873 -0.001233 10 C 0.452766 -0.015848 11 H 0.463369 0.005932 12 C -1.014140 0.000550 13 H 0.291203 -0.000151 14 H 0.337770 -0.001155 15 H 0.160294 0.003076 16 O -0.529029 -0.000447 17 O -0.404680 0.003808 18 H 0.266912 -0.000172 19 O -0.239345 0.264401 20 O -0.384791 0.727268 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.425703 -0.000240 5 C 1.179434 -0.000479 7 C -0.154059 0.013458 10 C 0.916135 -0.009916 12 C -0.224874 0.002320 16 O -0.529029 -0.000447 17 O -0.137768 0.003635 19 O -0.239345 0.264401 20 O -0.384791 0.727268 Electronic spatial extent (au): = 1322.7229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1282 Y= -3.9474 Z= 0.5113 Tot= 3.9824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5065 YY= -55.1274 ZZ= -56.6440 XY= 0.9958 XZ= 4.3449 YZ= -0.5262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2528 YY= 0.6319 ZZ= -0.8847 XY= 0.9958 XZ= 4.3449 YZ= -0.5262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0935 YYY= 6.2796 ZZZ= -0.8271 XYY= 8.8672 XXY= -6.5639 XXZ= 6.1909 XZZ= -0.0031 YZZ= 0.0228 YYZ= -1.0601 XYZ= 4.2987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.6943 YYYY= -397.3131 ZZZZ= -334.8003 XXXY= -12.0754 XXXZ= -1.3139 YYYX= 12.7533 YYYZ= -0.5160 ZZZX= -3.2956 ZZZY= -2.2900 XXYY= -229.2013 XXZZ= -214.7321 YYZZ= -129.4380 XXYZ= 5.2625 YYXZ= 2.4627 ZZXY= -1.4206 N-N= 5.063580771179D+02 E-N=-2.179342323604D+03 KE= 4.946853620268D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02531 0.00903 0.00844 2 C(13) 0.00041 0.45940 0.16393 0.15324 3 H(1) 0.00000 -0.02192 -0.00782 -0.00731 4 H(1) 0.00004 0.16871 0.06020 0.05628 5 C(13) -0.00050 -0.56225 -0.20062 -0.18755 6 H(1) 0.00012 0.53190 0.18980 0.17742 7 C(13) 0.00516 5.80032 2.06970 1.93478 8 H(1) -0.00033 -1.45708 -0.51992 -0.48603 9 H(1) 0.00005 0.20888 0.07453 0.06968 10 C(13) -0.00936 -10.51834 -3.75320 -3.50854 11 H(1) 0.00199 8.87712 3.16758 2.96109 12 C(13) 0.00132 1.48567 0.53012 0.49557 13 H(1) -0.00020 -0.88085 -0.31431 -0.29382 14 H(1) -0.00013 -0.57275 -0.20437 -0.19105 15 H(1) -0.00007 -0.31866 -0.11371 -0.10629 16 O(17) -0.00004 0.02199 0.00785 0.00733 17 O(17) 0.00012 -0.07325 -0.02614 -0.02443 18 H(1) -0.00026 -1.17689 -0.41994 -0.39257 19 O(17) 0.04036 -24.46564 -8.72995 -8.16086 20 O(17) 0.03771 -22.85720 -8.15602 -7.62434 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001318 -0.000385 -0.000933 2 Atom 0.002518 -0.001160 -0.001358 3 Atom 0.002335 -0.001167 -0.001168 4 Atom 0.001514 -0.000780 -0.000734 5 Atom 0.004422 -0.002271 -0.002151 6 Atom 0.001993 -0.001452 -0.000541 7 Atom 0.011488 -0.008539 -0.002949 8 Atom 0.006393 -0.001706 -0.004688 9 Atom 0.000031 0.003081 -0.003112 10 Atom -0.004408 0.007647 -0.003239 11 Atom -0.010579 0.018633 -0.008054 12 Atom -0.004507 0.000405 0.004102 13 Atom -0.001916 0.001670 0.000247 14 Atom -0.002428 -0.002363 0.004791 15 Atom -0.003947 0.000191 0.003756 16 Atom 0.005974 -0.002752 -0.003222 17 Atom 0.007483 -0.005200 -0.002283 18 Atom 0.001445 -0.001620 0.000175 19 Atom 1.192893 -0.505287 -0.687606 20 Atom 2.393016 -1.112282 -1.280735 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001141 -0.000179 -0.000077 2 Atom 0.000867 -0.000185 -0.000089 3 Atom 0.000707 0.000505 0.000055 4 Atom 0.000321 -0.000388 -0.000044 5 Atom 0.002258 -0.001853 -0.000601 6 Atom 0.001527 -0.002468 -0.000837 7 Atom 0.011030 0.013444 0.002014 8 Atom 0.009915 0.003185 0.001476 9 Atom 0.004176 0.000086 -0.000531 10 Atom 0.010541 -0.001104 -0.006728 11 Atom 0.002687 -0.000244 -0.003526 12 Atom 0.002514 -0.003631 -0.007667 13 Atom 0.001163 -0.001011 -0.003166 14 Atom 0.001371 -0.003401 -0.003804 15 Atom -0.001273 0.001718 -0.006215 16 Atom -0.001611 -0.002594 0.000144 17 Atom -0.012748 -0.013875 0.009332 18 Atom -0.008506 -0.010582 0.007898 19 Atom -0.657352 0.530110 -0.185121 20 Atom -1.278596 1.040635 -0.326193 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.514 -0.184 -0.172 -0.4115 0.7397 -0.5325 1 H(1) Bbb -0.0009 -0.501 -0.179 -0.167 -0.1875 0.5031 0.8437 Bcc 0.0019 1.016 0.362 0.339 0.8919 0.4470 -0.0684 Baa -0.0014 -0.189 -0.067 -0.063 -0.1072 0.6467 0.7552 2 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.1970 0.7307 -0.6536 Bcc 0.0027 0.365 0.130 0.122 0.9745 0.2188 -0.0490 Baa -0.0013 -0.707 -0.252 -0.236 -0.2281 0.8738 0.4295 3 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 -0.0375 -0.4487 0.8929 Bcc 0.0025 1.356 0.484 0.452 0.9729 0.1876 0.1351 Baa -0.0008 -0.441 -0.157 -0.147 -0.1788 0.9355 -0.3048 4 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 0.1123 0.3271 0.9383 Bcc 0.0016 0.866 0.309 0.289 0.9775 0.1335 -0.1635 Baa -0.0030 -0.398 -0.142 -0.133 -0.2694 0.9584 0.0939 5 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 0.2603 -0.0214 0.9653 Bcc 0.0056 0.752 0.268 0.251 0.9272 0.2845 -0.2437 Baa -0.0021 -1.124 -0.401 -0.375 0.5692 -0.5697 0.5929 6 H(1) Bbb -0.0019 -1.037 -0.370 -0.346 0.1024 0.7646 0.6363 Bcc 0.0041 2.161 0.771 0.721 0.8158 0.3015 -0.4935 Baa -0.0153 -2.053 -0.732 -0.685 -0.5244 0.7208 0.4534 7 C(13) Bbb -0.0078 -1.043 -0.372 -0.348 -0.1829 -0.6153 0.7668 Bcc 0.0231 3.096 1.105 1.033 0.8316 0.3192 0.4545 Baa -0.0085 -4.514 -1.611 -1.506 -0.5720 0.8027 0.1688 8 H(1) Bbb -0.0052 -2.800 -0.999 -0.934 -0.0569 -0.2442 0.9681 Bcc 0.0137 7.314 2.610 2.440 0.8183 0.5441 0.1854 Baa -0.0034 -1.815 -0.648 -0.606 -0.4646 0.3653 0.8067 9 H(1) Bbb -0.0026 -1.395 -0.498 -0.465 0.6767 -0.4411 0.5895 Bcc 0.0060 3.211 1.146 1.071 0.5712 0.8197 -0.0423 Baa -0.0114 -1.532 -0.547 -0.511 0.7646 -0.5445 -0.3448 10 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 0.4612 0.0888 0.8828 Bcc 0.0159 2.135 0.762 0.712 0.4501 0.8341 -0.3190 Baa -0.0108 -5.776 -2.061 -1.927 0.9950 -0.0947 -0.0327 11 H(1) Bbb -0.0085 -4.539 -1.620 -1.514 0.0444 0.1244 0.9912 Bcc 0.0193 10.316 3.681 3.441 0.0898 0.9877 -0.1280 Baa -0.0059 -0.798 -0.285 -0.266 0.7418 0.3763 0.5551 12 C(13) Bbb -0.0054 -0.727 -0.259 -0.242 -0.6149 0.7120 0.3390 Bcc 0.0114 1.525 0.544 0.509 -0.2677 -0.5928 0.7596 Baa -0.0023 -1.251 -0.447 -0.417 0.6726 0.3283 0.6632 13 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 0.7031 -0.5631 -0.4342 Bcc 0.0046 2.438 0.870 0.813 0.2309 0.7583 -0.6096 Baa -0.0040 -2.152 -0.768 -0.718 0.2708 0.8417 0.4672 14 H(1) Bbb -0.0037 -1.986 -0.709 -0.662 0.9011 -0.3924 0.1847 Bcc 0.0078 4.138 1.476 1.380 -0.3388 -0.3709 0.8647 Baa -0.0045 -2.397 -0.855 -0.800 -0.0877 0.7868 0.6110 15 H(1) Bbb -0.0043 -2.297 -0.819 -0.766 0.9823 0.1701 -0.0781 Bcc 0.0088 4.694 1.675 1.566 0.1654 -0.5934 0.7878 Baa -0.0040 0.288 0.103 0.096 0.2831 0.2635 0.9222 16 O(17) Bbb -0.0029 0.213 0.076 0.071 0.0852 0.9508 -0.2978 Bcc 0.0069 -0.501 -0.179 -0.167 0.9553 -0.1629 -0.2467 Baa -0.0134 0.968 0.345 0.323 0.2691 0.8760 -0.4003 17 O(17) Bbb -0.0121 0.873 0.312 0.291 0.6356 0.1508 0.7572 Bcc 0.0255 -1.842 -0.657 -0.614 0.7237 -0.4581 -0.5162 Baa -0.0098 -5.226 -1.865 -1.743 0.7027 0.0451 0.7101 18 H(1) Bbb -0.0084 -4.488 -1.602 -1.497 0.3321 0.8618 -0.3834 Bcc 0.0182 9.714 3.466 3.240 0.6293 -0.5052 -0.5906 Baa -0.8281 59.923 21.382 19.988 -0.2176 0.1129 0.9695 19 O(17) Bbb -0.7299 52.813 18.845 17.617 0.3320 0.9426 -0.0353 Bcc 1.5580 -112.736 -40.227 -37.605 0.9178 -0.3142 0.2426 Baa -1.5583 112.754 40.234 37.611 -0.3311 -0.2935 0.8968 20 O(17) Bbb -1.5241 110.285 39.352 36.787 0.1979 0.9077 0.3701 Bcc 3.0824 -223.039 -79.586 -74.398 0.9226 -0.3001 0.2425 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001012643 0.003946594 -0.000102642 2 6 -0.001159853 -0.000275985 -0.000593879 3 1 -0.000686051 -0.001066185 -0.003583763 4 1 -0.003308186 -0.001634112 0.001657511 5 6 -0.000175783 0.005314112 0.000913781 6 1 -0.000664621 0.000480678 0.003078273 7 6 -0.000373919 -0.000215002 -0.001031458 8 1 0.000151637 -0.000831565 -0.003399557 9 1 -0.000597790 0.003810719 -0.000453493 10 6 -0.000715481 0.005846936 0.000800601 11 1 0.002322632 0.001424728 -0.002020199 12 6 0.000333603 -0.000296354 0.001172459 13 1 -0.000974909 0.003790551 0.001127571 14 1 -0.001237509 -0.001622766 0.002569379 15 1 0.003868427 0.000022090 0.001499205 16 8 -0.009593028 -0.003330029 -0.011604447 17 8 0.000444132 -0.004047856 0.017278452 18 1 0.009704508 -0.002854636 -0.005165619 19 8 -0.003318213 -0.003109457 0.017174273 20 8 0.006993044 -0.005352461 -0.019316447 ------------------------------------------------------------------- Cartesian Forces: Max 0.019316447 RMS 0.005257176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021173934 RMS 0.003936735 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00325 0.00365 0.00477 0.00560 Eigenvalues --- 0.00604 0.01184 0.02850 0.03673 0.04266 Eigenvalues --- 0.04649 0.04673 0.04828 0.05570 0.05599 Eigenvalues --- 0.05646 0.05813 0.07391 0.08047 0.09461 Eigenvalues --- 0.12991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.17528 Eigenvalues --- 0.19603 0.19676 0.22060 0.25000 0.25000 Eigenvalues --- 0.28475 0.29120 0.29392 0.30193 0.33745 Eigenvalues --- 0.33943 0.33972 0.34072 0.34113 0.34123 Eigenvalues --- 0.34151 0.34275 0.34341 0.34373 0.34453 Eigenvalues --- 0.37954 0.39809 0.51780 0.61060 RFO step: Lambda=-4.09862609D-03 EMin= 2.30207616D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07922638 RMS(Int)= 0.00226268 Iteration 2 RMS(Cart)= 0.00262319 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00001333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07076 -0.00405 0.00000 -0.01173 -0.01173 2.05904 R2 2.07123 -0.00374 0.00000 -0.01083 -0.01083 2.06040 R3 2.06706 -0.00402 0.00000 -0.01157 -0.01157 2.05549 R4 2.89192 -0.00673 0.00000 -0.02259 -0.02259 2.86933 R5 2.07209 -0.00311 0.00000 -0.00903 -0.00903 2.06307 R6 2.91112 -0.00733 0.00000 -0.02539 -0.02539 2.88573 R7 2.71814 -0.01023 0.00000 -0.02544 -0.02544 2.69270 R8 2.07377 -0.00348 0.00000 -0.01013 -0.01013 2.06364 R9 2.07763 -0.00387 0.00000 -0.01134 -0.01134 2.06629 R10 2.89753 -0.00781 0.00000 -0.02643 -0.02643 2.87109 R11 2.06758 -0.00335 0.00000 -0.00964 -0.00964 2.05794 R12 2.87580 -0.00681 0.00000 -0.02225 -0.02225 2.85355 R13 2.80727 -0.00938 0.00000 -0.02732 -0.02732 2.77995 R14 2.07141 -0.00403 0.00000 -0.01166 -0.01166 2.05974 R15 2.06572 -0.00316 0.00000 -0.00905 -0.00905 2.05667 R16 2.06868 -0.00412 0.00000 -0.01189 -0.01189 2.05679 R17 2.74431 -0.01717 0.00000 -0.04477 -0.04477 2.69955 R18 1.84811 -0.01132 0.00000 -0.02169 -0.02169 1.82641 R19 2.50111 -0.02117 0.00000 -0.03445 -0.03445 2.46667 A1 1.89019 0.00050 0.00000 0.00211 0.00210 1.89229 A2 1.89737 0.00044 0.00000 0.00333 0.00333 1.90069 A3 1.92571 -0.00038 0.00000 -0.00249 -0.00250 1.92321 A4 1.89198 0.00060 0.00000 0.00396 0.00396 1.89594 A5 1.93442 -0.00080 0.00000 -0.00523 -0.00524 1.92918 A6 1.92322 -0.00030 0.00000 -0.00135 -0.00136 1.92187 A7 1.91197 0.00041 0.00000 0.00527 0.00526 1.91723 A8 1.93298 -0.00090 0.00000 -0.00470 -0.00469 1.92829 A9 1.82139 0.00112 0.00000 0.00681 0.00679 1.82818 A10 1.94084 0.00012 0.00000 -0.00272 -0.00271 1.93812 A11 1.87616 -0.00008 0.00000 0.00117 0.00113 1.87729 A12 1.97575 -0.00056 0.00000 -0.00484 -0.00483 1.97092 A13 1.89869 0.00111 0.00000 0.00509 0.00508 1.90377 A14 1.87470 0.00026 0.00000 -0.00176 -0.00176 1.87294 A15 2.08996 -0.00283 0.00000 -0.01409 -0.01410 2.07586 A16 1.85754 -0.00023 0.00000 0.00491 0.00490 1.86243 A17 1.88307 0.00065 0.00000 0.00194 0.00194 1.88500 A18 1.84702 0.00124 0.00000 0.00586 0.00582 1.85284 A19 1.89142 0.00043 0.00000 0.00261 0.00264 1.89405 A20 2.03751 -0.00191 0.00000 -0.01224 -0.01225 2.02526 A21 1.92471 0.00041 0.00000 -0.00107 -0.00111 1.92360 A22 1.93426 0.00085 0.00000 0.00743 0.00743 1.94170 A23 1.81506 -0.00015 0.00000 0.00502 0.00501 1.82006 A24 1.84789 0.00056 0.00000 0.00008 0.00003 1.84792 A25 1.90823 -0.00051 0.00000 -0.00312 -0.00313 1.90510 A26 1.94699 -0.00112 0.00000 -0.00766 -0.00768 1.93931 A27 1.92897 -0.00024 0.00000 -0.00067 -0.00067 1.92830 A28 1.89285 0.00064 0.00000 0.00227 0.00224 1.89509 A29 1.88720 0.00058 0.00000 0.00519 0.00519 1.89238 A30 1.89830 0.00073 0.00000 0.00448 0.00447 1.90277 A31 1.90616 -0.00411 0.00000 -0.01616 -0.01616 1.89000 A32 1.76713 -0.00093 0.00000 -0.00567 -0.00567 1.76145 A33 1.96019 -0.00373 0.00000 -0.01468 -0.01468 1.94550 D1 -1.10661 0.00019 0.00000 0.00172 0.00173 -1.10488 D2 1.04049 0.00002 0.00000 -0.00127 -0.00126 1.03923 D3 -3.11107 -0.00046 0.00000 -0.00546 -0.00547 -3.11654 D4 3.08296 0.00034 0.00000 0.00409 0.00410 3.08706 D5 -1.05312 0.00016 0.00000 0.00111 0.00111 -1.05201 D6 1.07850 -0.00032 0.00000 -0.00309 -0.00311 1.07540 D7 0.98874 0.00030 0.00000 0.00339 0.00341 0.99214 D8 3.13584 0.00012 0.00000 0.00041 0.00041 3.13625 D9 -1.01573 -0.00036 0.00000 -0.00378 -0.00380 -1.01953 D10 1.06218 0.00018 0.00000 -0.03234 -0.03233 1.02985 D11 -0.94181 -0.00025 0.00000 -0.03973 -0.03971 -0.98153 D12 -3.04595 -0.00016 0.00000 -0.03626 -0.03627 -3.08222 D13 -3.09070 0.00016 0.00000 -0.03076 -0.03075 -3.12146 D14 1.18849 -0.00027 0.00000 -0.03815 -0.03813 1.15035 D15 -0.91565 -0.00018 0.00000 -0.03468 -0.03469 -0.95034 D16 -0.97642 -0.00027 0.00000 -0.03468 -0.03468 -1.01110 D17 -2.98042 -0.00070 0.00000 -0.04207 -0.04206 -3.02248 D18 1.19863 -0.00061 0.00000 -0.03860 -0.03862 1.16001 D19 2.69796 0.00027 0.00000 -0.01317 -0.01316 2.68480 D20 0.66842 -0.00070 0.00000 -0.02294 -0.02295 0.64547 D21 -1.48197 -0.00041 0.00000 -0.01715 -0.01715 -1.49913 D22 3.06486 -0.00053 0.00000 -0.04546 -0.04547 3.01939 D23 0.86698 -0.00058 0.00000 -0.04834 -0.04835 0.81863 D24 -1.24217 -0.00026 0.00000 -0.03864 -0.03866 -1.28083 D25 -1.03583 -0.00063 0.00000 -0.04775 -0.04774 -1.08357 D26 3.04948 -0.00067 0.00000 -0.05063 -0.05062 2.99885 D27 0.94033 -0.00036 0.00000 -0.04093 -0.04094 0.89939 D28 0.94694 0.00000 0.00000 -0.03846 -0.03845 0.90849 D29 -1.25094 -0.00005 0.00000 -0.04135 -0.04133 -1.29226 D30 2.92310 0.00027 0.00000 -0.03165 -0.03164 2.89146 D31 0.99870 -0.00015 0.00000 -0.00124 -0.00125 0.99745 D32 -1.09481 0.00010 0.00000 0.00282 0.00280 -1.09201 D33 3.07405 0.00010 0.00000 0.00278 0.00276 3.07682 D34 -1.17764 0.00006 0.00000 -0.00143 -0.00142 -1.17905 D35 3.01203 0.00031 0.00000 0.00263 0.00264 3.01467 D36 0.89771 0.00031 0.00000 0.00259 0.00260 0.90031 D37 -3.13519 -0.00046 0.00000 -0.01076 -0.01075 3.13725 D38 1.05448 -0.00021 0.00000 -0.00669 -0.00669 1.04779 D39 -1.05984 -0.00021 0.00000 -0.00673 -0.00673 -1.06657 D40 -1.33726 -0.00049 0.00000 0.02302 0.02301 -1.31425 D41 0.68729 0.00012 0.00000 0.02823 0.02823 0.71552 D42 2.72688 0.00124 0.00000 0.03884 0.03885 2.76573 D43 1.74321 -0.00140 0.00000 -0.13816 -0.13816 1.60505 Item Value Threshold Converged? Maximum Force 0.021174 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.443282 0.001800 NO RMS Displacement 0.078888 0.001200 NO Predicted change in Energy=-2.175909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.868178 -1.685053 0.617142 2 6 0 2.701672 -0.608670 0.587276 3 1 0 2.693699 -0.232754 1.610710 4 1 0 3.523774 -0.139684 0.051244 5 6 0 1.384934 -0.300995 -0.103390 6 1 0 1.425266 -0.632354 -1.142834 7 6 0 0.225247 -0.961997 0.638312 8 1 0 0.202397 -0.593373 1.665990 9 1 0 0.441864 -2.032364 0.692998 10 6 0 -1.176920 -0.843063 0.065504 11 1 0 -1.844586 -1.472930 0.651542 12 6 0 -1.315586 -1.124142 -1.411647 13 1 0 -0.941084 -2.125954 -1.621768 14 1 0 -0.744947 -0.409709 -2.001940 15 1 0 -2.360774 -1.077632 -1.711731 16 8 0 1.301750 1.121479 -0.108529 17 8 0 0.483145 1.518695 -1.209814 18 1 0 -0.385389 1.557916 -0.787649 19 8 0 -1.694131 0.519399 0.266234 20 8 0 -2.049445 0.717615 1.506508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089595 0.000000 3 H 1.768275 1.090318 0.000000 4 H 1.771500 1.087717 1.769073 0.000000 5 C 2.152857 1.518382 2.157698 2.150481 0.000000 6 H 2.507526 2.150129 3.057876 2.464200 1.091727 7 C 2.740135 2.502024 2.751474 3.449801 1.527062 8 H 3.065654 2.722174 2.517874 3.720857 2.148158 9 H 2.452219 2.672979 3.025154 3.673180 2.126323 10 C 4.168461 3.920544 4.212105 4.753048 2.624015 11 H 4.717661 4.628125 4.801467 5.563919 3.517550 12 C 4.683426 4.516610 5.099371 5.150593 3.111577 13 H 4.440449 4.522356 5.219653 5.165190 3.323598 14 H 4.641203 4.315415 4.990675 4.744518 2.855294 15 H 5.756261 5.579759 6.107383 6.214155 4.149729 16 O 3.294984 2.331811 2.593694 2.559971 1.424914 17 O 4.392056 3.560489 3.988669 3.685908 2.312720 18 H 4.803747 4.014282 4.294114 4.343632 2.656654 19 O 5.079115 4.549582 4.650420 5.263757 3.207851 20 O 5.544980 5.017682 4.838541 5.823532 3.927378 6 7 8 9 10 6 H 0.000000 7 C 2.172830 0.000000 8 H 3.063726 1.092029 0.000000 9 H 2.509458 1.093434 1.753497 0.000000 10 C 2.876777 1.519318 2.127537 2.104435 0.000000 11 H 3.823386 2.132004 2.448033 2.354260 1.089014 12 C 2.797567 2.569589 3.472439 2.888429 1.510036 13 H 2.838984 2.796978 3.803381 2.698045 2.132679 14 H 2.344666 2.866571 3.792743 3.362174 2.156089 15 H 3.854349 3.496223 4.267709 3.814316 2.148277 16 O 2.039846 2.461199 2.701519 3.365794 3.167572 17 O 2.349275 3.104178 3.579092 4.028948 3.155971 18 H 2.863898 2.959089 3.315702 3.970740 2.668162 19 O 3.611460 2.452955 2.606606 3.355010 1.471088 20 O 4.573297 2.957886 2.610540 3.798790 2.296412 11 12 13 14 15 11 H 0.000000 12 C 2.158296 0.000000 13 H 2.531935 1.089968 0.000000 14 H 3.062778 1.088342 1.768756 0.000000 15 H 2.451075 1.088408 1.767086 1.772354 0.000000 16 O 4.148264 3.686648 4.226821 3.180960 4.562940 17 O 4.222890 3.203242 3.934667 2.419590 3.883389 18 H 3.658765 2.906558 3.817781 2.339943 3.420845 19 O 2.034815 2.379035 3.336094 2.628460 2.628167 20 O 2.360386 3.527924 4.370408 3.909192 3.698229 16 17 18 19 20 16 O 0.000000 17 O 1.428540 0.000000 18 H 1.870326 0.966495 0.000000 19 O 3.078677 2.813867 1.975347 0.000000 20 O 3.741919 3.799230 2.956070 1.305303 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 1 0 -2.867798 -1.744272 -0.353955 2 6 0 -2.692762 -0.681698 -0.519834 3 1 0 -2.661147 -0.501414 -1.594679 4 1 0 -3.521382 -0.117896 -0.097172 5 6 0 -1.387510 -0.257861 0.129906 6 1 0 -1.451416 -0.391245 1.211568 7 6 0 -0.218910 -1.049955 -0.452228 8 1 0 -0.172399 -0.877691 -1.529581 9 1 0 -0.443499 -2.110968 -0.312911 10 6 0 1.172498 -0.833784 0.118369 11 1 0 1.846349 -1.564213 -0.326995 12 6 0 1.279232 -0.837710 1.624623 13 1 0 0.892090 -1.781679 2.008127 14 1 0 0.703021 -0.023840 2.060611 15 1 0 2.318575 -0.741440 1.933052 16 8 0 -1.292334 1.140661 -0.125941 17 8 0 -0.492537 1.730705 0.900168 18 1 0 0.384559 1.687176 0.496533 19 8 0 1.705199 0.465686 -0.319475 20 8 0 2.086891 0.429638 -1.567204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1133827 1.1359862 1.0904520 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 513.2271881950 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 = 513.2141643650 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995792 0.091439 0.004763 0.003732 Ang= 10.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.864281982 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000304615 0.000042183 0.000242505 2 6 0.000267847 -0.001114202 -0.000320753 3 1 0.000045222 0.000006849 0.000007417 4 1 0.000189728 -0.000112913 0.000127931 5 6 0.002945685 0.002009268 0.002364424 6 1 0.000258416 -0.000448366 0.000161066 7 6 0.000223526 -0.001549882 0.000339022 8 1 0.000333077 -0.000189701 0.000028633 9 1 -0.000148195 0.000124091 0.000293622 10 6 -0.001198670 0.001604398 -0.000609174 11 1 -0.000249482 -0.000251605 -0.000514373 12 6 -0.000993333 -0.001539372 -0.000977225 13 1 -0.000000569 0.000181855 -0.000337080 14 1 -0.000425904 -0.001348392 -0.000367412 15 1 -0.000043700 -0.000308481 -0.000190985 16 8 -0.002725331 -0.001048778 -0.005912768 17 8 0.001951655 0.001150017 0.005121373 18 1 -0.000887069 0.003938490 -0.000767783 19 8 -0.000833897 -0.003010863 0.005752142 20 8 0.000986378 0.001865405 -0.004440582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005912768 RMS 0.001795027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017553398 RMS 0.002536038 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-03 DEPred=-2.18D-03 R= 4.63D-01 Trust test= 4.63D-01 RLast= 2.49D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00365 0.00370 0.00477 0.00551 Eigenvalues --- 0.00893 0.01224 0.02922 0.03774 0.04279 Eigenvalues --- 0.04685 0.04722 0.04870 0.05620 0.05642 Eigenvalues --- 0.05666 0.05845 0.07388 0.07983 0.09315 Eigenvalues --- 0.12904 0.15632 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16231 0.17346 Eigenvalues --- 0.19143 0.19612 0.20685 0.22343 0.25084 Eigenvalues --- 0.28650 0.29238 0.29867 0.31136 0.33763 Eigenvalues --- 0.33962 0.34032 0.34084 0.34117 0.34140 Eigenvalues --- 0.34240 0.34320 0.34359 0.34410 0.35863 Eigenvalues --- 0.37222 0.44093 0.51154 0.56989 RFO step: Lambda=-3.91513777D-03 EMin= 2.48956375D-03 Quartic linear search produced a step of -0.33647. Iteration 1 RMS(Cart)= 0.15285707 RMS(Int)= 0.01086046 Iteration 2 RMS(Cart)= 0.01708791 RMS(Int)= 0.00074110 Iteration 3 RMS(Cart)= 0.00073632 RMS(Int)= 0.00003409 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003408 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00001 0.00395 -0.01758 -0.01364 2.04540 R2 2.06040 0.00001 0.00364 -0.01625 -0.01260 2.04780 R3 2.05549 0.00003 0.00389 -0.01731 -0.01342 2.04207 R4 2.86933 0.00096 0.00760 -0.03164 -0.02404 2.84529 R5 2.06307 -0.00001 0.00304 -0.01357 -0.01053 2.05253 R6 2.88573 0.00321 0.00854 -0.03031 -0.02176 2.86397 R7 2.69270 0.00413 0.00856 -0.03098 -0.02242 2.67028 R8 2.06364 -0.00004 0.00341 -0.01530 -0.01189 2.05174 R9 2.06629 -0.00014 0.00381 -0.01731 -0.01349 2.05280 R10 2.87109 0.00296 0.00889 -0.03263 -0.02374 2.84736 R11 2.05794 0.00002 0.00324 -0.01444 -0.01119 2.04675 R12 2.85355 0.00252 0.00748 -0.02760 -0.02011 2.83344 R13 2.77995 -0.00093 0.00919 -0.04292 -0.03373 2.74622 R14 2.05974 -0.00010 0.00392 -0.01772 -0.01380 2.04594 R15 2.05667 -0.00091 0.00305 -0.01543 -0.01239 2.04428 R16 2.05679 0.00008 0.00400 -0.01769 -0.01369 2.04310 R17 2.69955 -0.00255 0.01506 -0.07190 -0.05683 2.64271 R18 1.82641 0.00062 0.00730 -0.03175 -0.02445 1.80196 R19 2.46667 -0.00421 0.01159 -0.05656 -0.04497 2.42170 A1 1.89229 -0.00023 -0.00071 0.00201 0.00130 1.89359 A2 1.90069 -0.00033 -0.00112 0.00401 0.00289 1.90359 A3 1.92321 0.00051 0.00084 -0.00142 -0.00058 1.92263 A4 1.89594 -0.00014 -0.00133 0.00504 0.00370 1.89964 A5 1.92918 -0.00011 0.00176 -0.00854 -0.00678 1.92240 A6 1.92187 0.00027 0.00046 -0.00080 -0.00035 1.92152 A7 1.91723 0.00024 -0.00177 -0.00089 -0.00273 1.91450 A8 1.92829 -0.00141 0.00158 -0.01710 -0.01556 1.91273 A9 1.82818 -0.00234 -0.00229 -0.00170 -0.00391 1.82427 A10 1.93812 -0.00038 0.00091 -0.00422 -0.00348 1.93464 A11 1.87729 0.00059 -0.00038 0.01609 0.01570 1.89299 A12 1.97092 0.00322 0.00163 0.00864 0.01019 1.98111 A13 1.90377 -0.00328 -0.00171 -0.00308 -0.00482 1.89895 A14 1.87294 0.00001 0.00059 -0.00075 -0.00017 1.87278 A15 2.07586 0.00552 0.00474 -0.00202 0.00271 2.07857 A16 1.86243 0.00061 -0.00165 0.00234 0.00072 1.86315 A17 1.88500 0.00013 -0.00065 0.01062 0.00998 1.89499 A18 1.85284 -0.00335 -0.00196 -0.00688 -0.00881 1.84402 A19 1.89405 -0.00021 -0.00089 -0.00152 -0.00251 1.89154 A20 2.02526 0.00147 0.00412 -0.01205 -0.00798 2.01729 A21 1.92360 -0.00051 0.00037 0.00277 0.00318 1.92678 A22 1.94170 -0.00175 -0.00250 -0.00513 -0.00771 1.93399 A23 1.82006 0.00056 -0.00168 0.01178 0.01012 1.83018 A24 1.84792 0.00037 -0.00001 0.00705 0.00709 1.85500 A25 1.90510 0.00010 0.00105 -0.00526 -0.00421 1.90089 A26 1.93931 0.00146 0.00258 -0.00457 -0.00199 1.93732 A27 1.92830 0.00006 0.00023 -0.00046 -0.00023 1.92807 A28 1.89509 -0.00087 -0.00075 -0.00095 -0.00171 1.89338 A29 1.89238 -0.00032 -0.00175 0.00504 0.00330 1.89568 A30 1.90277 -0.00049 -0.00150 0.00643 0.00492 1.90769 A31 1.89000 0.01755 0.00544 0.02437 0.02981 1.91981 A32 1.76145 0.00387 0.00191 0.00809 0.00999 1.77145 A33 1.94550 0.00614 0.00494 -0.00503 -0.00009 1.94541 D1 -1.10488 0.00021 -0.00058 0.00599 0.00539 -1.09948 D2 1.03923 -0.00105 0.00042 -0.01140 -0.01098 1.02825 D3 -3.11654 0.00063 0.00184 -0.01136 -0.00948 -3.12603 D4 3.08706 0.00024 -0.00138 0.00985 0.00845 3.09551 D5 -1.05201 -0.00102 -0.00037 -0.00754 -0.00792 -1.05994 D6 1.07540 0.00066 0.00105 -0.00750 -0.00642 1.06897 D7 0.99214 0.00030 -0.00115 0.00956 0.00839 1.00053 D8 3.13625 -0.00096 -0.00014 -0.00783 -0.00798 3.12827 D9 -1.01953 0.00073 0.00128 -0.00779 -0.00648 -1.02601 D10 1.02985 0.00022 0.01088 0.10354 0.11438 1.14423 D11 -0.98153 0.00116 0.01336 0.10275 0.11607 -0.86546 D12 -3.08222 0.00184 0.01220 0.11393 0.12609 -2.95613 D13 -3.12146 -0.00070 0.01035 0.08774 0.09812 -3.02333 D14 1.15035 0.00024 0.01283 0.08696 0.09981 1.25016 D15 -0.95034 0.00092 0.01167 0.09814 0.10983 -0.84051 D16 -1.01110 0.00205 0.01167 0.11156 0.12325 -0.88785 D17 -3.02248 0.00299 0.01415 0.11077 0.12494 -2.89754 D18 1.16001 0.00367 0.01299 0.12195 0.13496 1.29497 D19 2.68480 0.00093 0.00443 0.01065 0.01508 2.69988 D20 0.64547 0.00153 0.00772 0.00517 0.01297 0.65844 D21 -1.49913 -0.00050 0.00577 -0.00651 -0.00082 -1.49994 D22 3.01939 0.00093 0.01530 0.03556 0.05085 3.07024 D23 0.81863 0.00234 0.01627 0.05308 0.06933 0.88796 D24 -1.28083 0.00121 0.01301 0.05018 0.06319 -1.21764 D25 -1.08357 0.00082 0.01606 0.03928 0.05536 -1.02821 D26 2.99885 0.00224 0.01703 0.05680 0.07384 3.07270 D27 0.89939 0.00110 0.01378 0.05390 0.06770 0.96709 D28 0.90849 -0.00004 0.01294 0.04354 0.05647 0.96496 D29 -1.29226 0.00137 0.01391 0.06106 0.07495 -1.21732 D30 2.89146 0.00024 0.01065 0.05817 0.06881 2.96027 D31 0.99745 -0.00032 0.00042 -0.01053 -0.01007 0.98738 D32 -1.09201 -0.00021 -0.00094 -0.00313 -0.00405 -1.09605 D33 3.07682 -0.00061 -0.00093 -0.00788 -0.00878 3.06804 D34 -1.17905 0.00029 0.00048 0.00577 0.00622 -1.17284 D35 3.01467 0.00040 -0.00089 0.01317 0.01224 3.02692 D36 0.90031 0.00000 -0.00088 0.00842 0.00751 0.90782 D37 3.13725 0.00026 0.00362 -0.00942 -0.00580 3.13145 D38 1.04779 0.00037 0.00225 -0.00203 0.00023 1.04802 D39 -1.06657 -0.00003 0.00226 -0.00678 -0.00451 -1.07108 D40 -1.31425 0.00107 -0.00774 0.07042 0.06268 -1.25157 D41 0.71552 0.00089 -0.00950 0.07626 0.06675 0.78227 D42 2.76573 -0.00067 -0.01307 0.07888 0.06582 2.83155 D43 1.60505 0.00622 0.04649 0.23847 0.28495 1.89000 Item Value Threshold Converged? Maximum Force 0.017553 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.813028 0.001800 NO RMS Displacement 0.161033 0.001200 NO Predicted change in Energy=-3.120256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.775612 -1.727472 0.480409 2 6 0 2.657389 -0.652255 0.518805 3 1 0 2.687241 -0.339968 1.556051 4 1 0 3.477875 -0.187814 -0.009241 5 6 0 1.347296 -0.251662 -0.105855 6 1 0 1.343707 -0.526349 -1.156695 7 6 0 0.206304 -0.923797 0.631200 8 1 0 0.167433 -0.535706 1.644460 9 1 0 0.449661 -1.979586 0.709446 10 6 0 -1.179620 -0.868540 0.042575 11 1 0 -1.839250 -1.459450 0.666116 12 6 0 -1.290073 -1.284502 -1.393724 13 1 0 -0.896443 -2.287475 -1.499870 14 1 0 -0.721217 -0.623329 -2.033660 15 1 0 -2.324276 -1.284507 -1.708905 16 8 0 1.326285 1.158099 -0.011813 17 8 0 0.506404 1.691889 -1.011095 18 1 0 -0.244153 1.988152 -0.502997 19 8 0 -1.708023 0.483174 0.117128 20 8 0 -2.003088 0.805525 1.321823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082378 0.000000 3 H 1.757835 1.083649 0.000000 4 H 1.761669 1.080618 1.760225 0.000000 5 C 2.135838 1.505662 2.136629 2.133724 0.000000 6 H 2.484584 2.132818 3.032954 2.446616 1.086154 7 C 2.696289 2.468640 2.711320 3.413944 1.515545 8 H 3.094821 2.735062 2.528945 3.716825 2.129874 9 H 2.350759 2.583064 2.900320 3.591246 2.110968 10 C 4.071034 3.872494 4.186002 4.707264 2.605355 11 H 4.626367 4.570889 4.747036 5.508629 3.494105 12 C 4.498709 4.431699 5.041065 5.084569 3.111443 13 H 4.209405 4.402126 5.096492 5.075944 3.334993 14 H 4.446064 4.234489 4.958216 4.681915 2.851897 15 H 5.567600 5.493580 6.055361 6.144637 4.137268 16 O 3.266397 2.308847 2.560196 2.537879 1.413050 17 O 4.366454 3.530204 3.933794 3.656041 2.303031 18 H 4.887937 4.053983 4.272341 4.339599 2.776185 19 O 5.012176 4.528506 4.697489 5.230654 3.150346 20 O 5.473575 4.948738 4.833860 5.727077 3.792227 6 7 8 9 10 6 H 0.000000 7 C 2.155973 0.000000 8 H 3.038121 1.085736 0.000000 9 H 2.528577 1.086295 1.743185 0.000000 10 C 2.814698 1.506757 2.119284 2.081753 0.000000 11 H 3.784777 2.114813 2.416037 2.347665 1.083092 12 C 2.750959 2.543534 3.451895 2.816583 1.499393 13 H 2.870123 2.759915 3.753310 2.605354 2.114877 14 H 2.245526 2.837614 3.784963 3.276434 2.140330 15 H 3.786006 3.465551 4.244335 3.745168 2.133296 16 O 2.036767 2.449921 2.637263 3.336728 3.223318 17 O 2.375469 3.103063 3.482679 4.055023 3.241711 18 H 3.044887 3.157334 3.339287 4.206465 3.055067 19 O 3.457574 2.430738 2.624537 3.327406 1.453237 20 O 4.372411 2.889451 2.571800 3.761359 2.262094 11 12 13 14 15 11 H 0.000000 12 C 2.138958 0.000000 13 H 2.503199 1.082667 0.000000 14 H 3.039389 1.081788 1.756422 0.000000 15 H 2.430345 1.081165 1.757371 1.764205 0.000000 16 O 4.163143 3.836835 4.361974 3.384319 4.708826 17 O 4.271541 3.497519 4.247613 2.812992 4.166368 18 H 3.974559 3.549311 4.438494 3.064368 4.060963 19 O 2.022967 2.362633 3.309055 2.612283 2.615122 20 O 2.363663 3.500114 4.330504 3.865758 3.695498 16 17 18 19 20 16 O 0.000000 17 O 1.398464 0.000000 18 H 1.842967 0.953557 0.000000 19 O 3.111137 2.763614 2.189162 0.000000 20 O 3.603834 3.539166 2.796861 1.281508 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 1 0 -2.746280 -1.743534 -0.575961 2 6 0 -2.648434 -0.666358 -0.535208 3 1 0 -2.699686 -0.278061 -1.545601 4 1 0 -3.469248 -0.258737 0.037370 5 6 0 -1.336639 -0.288155 0.099751 6 1 0 -1.312128 -0.640491 1.126878 7 6 0 -0.194750 -0.880991 -0.701193 8 1 0 -0.178329 -0.417572 -1.682924 9 1 0 -0.419813 -1.932515 -0.855078 10 6 0 1.198658 -0.842923 -0.129106 11 1 0 1.859544 -1.372628 -0.804185 12 6 0 1.338422 -1.362842 1.270297 13 1 0 0.964941 -2.378413 1.306286 14 1 0 0.767242 -0.762542 1.965753 15 1 0 2.377094 -1.366278 1.570405 16 8 0 -1.342966 1.124833 0.111446 17 8 0 -0.518033 1.598297 1.136638 18 1 0 0.219191 1.946257 0.641970 19 8 0 1.700941 0.520609 -0.109279 20 8 0 1.971800 0.937777 -1.290325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1070948 1.2047957 1.0678537 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 516.4310952169 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 = 516.4182552090 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991957 -0.125732 -0.007671 -0.012414 Ang= -14.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 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) = -497.862106726 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001341495 -0.004472104 0.000007163 2 6 0.002975808 -0.000607059 -0.000184516 3 1 0.000954769 0.001123701 0.004465611 4 1 0.004469129 0.001848339 -0.001605210 5 6 0.000423772 -0.001838010 0.000111835 6 1 0.000511603 0.000060270 -0.004299286 7 6 -0.000780733 -0.001913431 0.001420170 8 1 -0.000020160 0.001250313 0.003925273 9 1 0.000994844 -0.004294973 0.001138471 10 6 -0.000347315 0.000261140 -0.001447043 11 1 -0.003397357 -0.002400233 0.002579032 12 6 0.000531546 -0.000697470 -0.001276115 13 1 0.001336402 -0.004560734 -0.001428196 14 1 0.001275463 0.002990777 -0.003352542 15 1 -0.004277074 0.000035056 -0.002459444 16 8 0.010401324 0.000813090 0.009343928 17 8 -0.000222319 0.003484974 -0.014509743 18 1 -0.009732260 0.002363615 0.002497635 19 8 -0.000404715 -0.001515927 -0.014292789 20 8 -0.006034222 0.008068666 0.019365766 ------------------------------------------------------------------- Cartesian Forces: Max 0.019365766 RMS 0.004922036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021624536 RMS 0.004401170 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.18D-03 DEPred=-3.12D-03 R=-6.97D-01 Trust test=-6.97D-01 RLast= 5.20D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71032. Iteration 1 RMS(Cart)= 0.11127789 RMS(Int)= 0.00480568 Iteration 2 RMS(Cart)= 0.00694606 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00006240 RMS(Int)= 0.00000677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04540 0.00459 0.00969 0.00000 0.00969 2.05509 R2 2.04780 0.00462 0.00895 0.00000 0.00895 2.05675 R3 2.04207 0.00497 0.00953 0.00000 0.00953 2.05160 R4 2.84529 0.01015 0.01707 0.00000 0.01707 2.86236 R5 2.05253 0.00414 0.00748 0.00000 0.00748 2.06001 R6 2.86397 0.01164 0.01546 0.00000 0.01546 2.87942 R7 2.67028 0.00646 0.01592 0.00000 0.01592 2.68620 R8 2.05174 0.00411 0.00845 0.00000 0.00845 2.06019 R9 2.05280 0.00448 0.00958 0.00000 0.00958 2.06238 R10 2.84736 0.01139 0.01686 0.00000 0.01686 2.86422 R11 2.04675 0.00486 0.00795 0.00000 0.00795 2.05470 R12 2.83344 0.00886 0.01429 0.00000 0.01429 2.84773 R13 2.74622 0.00870 0.02396 0.00000 0.02396 2.77018 R14 2.04594 0.00485 0.00980 0.00000 0.00980 2.05574 R15 2.04428 0.00448 0.00880 0.00000 0.00880 2.05308 R16 2.04310 0.00481 0.00972 0.00000 0.00972 2.05283 R17 2.64271 0.01665 0.04037 0.00000 0.04037 2.68308 R18 1.80196 0.00973 0.01737 0.00000 0.01737 1.81933 R19 2.42170 0.02162 0.03194 0.00000 0.03194 2.45364 A1 1.89359 -0.00075 -0.00092 0.00000 -0.00092 1.89267 A2 1.90359 -0.00098 -0.00206 0.00000 -0.00206 1.90153 A3 1.92263 0.00081 0.00041 0.00000 0.00041 1.92304 A4 1.89964 -0.00109 -0.00263 0.00000 -0.00263 1.89701 A5 1.92240 0.00079 0.00482 0.00000 0.00482 1.92722 A6 1.92152 0.00116 0.00025 0.00000 0.00025 1.92177 A7 1.91450 -0.00071 0.00194 0.00000 0.00196 1.91646 A8 1.91273 0.00093 0.01105 0.00000 0.01106 1.92379 A9 1.82427 0.00050 0.00278 0.00000 0.00277 1.82703 A10 1.93464 0.00035 0.00247 0.00000 0.00251 1.93715 A11 1.89299 -0.00151 -0.01115 0.00000 -0.01114 1.88185 A12 1.98111 0.00040 -0.00724 0.00000 -0.00722 1.97389 A13 1.89895 -0.00051 0.00343 0.00000 0.00343 1.90238 A14 1.87278 -0.00258 0.00012 0.00000 0.00012 1.87290 A15 2.07857 0.00542 -0.00193 0.00000 -0.00192 2.07665 A16 1.86315 0.00044 -0.00051 0.00000 -0.00051 1.86263 A17 1.89499 -0.00283 -0.00709 0.00000 -0.00709 1.88789 A18 1.84402 -0.00031 0.00626 0.00000 0.00626 1.85028 A19 1.89154 -0.00057 0.00178 0.00000 0.00180 1.89335 A20 2.01729 0.00009 0.00567 0.00000 0.00568 2.02296 A21 1.92678 0.00184 -0.00226 0.00000 -0.00226 1.92452 A22 1.93399 0.00037 0.00548 0.00000 0.00549 1.93948 A23 1.83018 -0.00141 -0.00719 0.00000 -0.00719 1.82299 A24 1.85500 -0.00043 -0.00503 0.00000 -0.00504 1.84997 A25 1.90089 0.00130 0.00299 0.00000 0.00299 1.90388 A26 1.93732 0.00054 0.00141 0.00000 0.00142 1.93873 A27 1.92807 0.00094 0.00016 0.00000 0.00016 1.92823 A28 1.89338 -0.00052 0.00122 0.00000 0.00122 1.89460 A29 1.89568 -0.00101 -0.00234 0.00000 -0.00234 1.89334 A30 1.90769 -0.00131 -0.00350 0.00000 -0.00350 1.90420 A31 1.91981 -0.00372 -0.02117 0.00000 -0.02117 1.89864 A32 1.77145 0.00530 -0.00710 0.00000 -0.00710 1.76435 A33 1.94541 0.00723 0.00007 0.00000 0.00007 1.94547 D1 -1.09948 -0.00071 -0.00383 0.00000 -0.00383 -1.10331 D2 1.02825 -0.00014 0.00780 0.00000 0.00780 1.03605 D3 -3.12603 0.00111 0.00674 0.00000 0.00673 -3.11930 D4 3.09551 -0.00079 -0.00600 0.00000 -0.00600 3.08951 D5 -1.05994 -0.00022 0.00563 0.00000 0.00563 -1.05431 D6 1.06897 0.00102 0.00456 0.00000 0.00456 1.07353 D7 1.00053 -0.00067 -0.00596 0.00000 -0.00596 0.99458 D8 3.12827 -0.00010 0.00567 0.00000 0.00567 3.13394 D9 -1.02601 0.00114 0.00461 0.00000 0.00460 -1.02141 D10 1.14423 -0.00075 -0.08124 0.00000 -0.08124 1.06299 D11 -0.86546 0.00034 -0.08244 0.00000 -0.08243 -0.94790 D12 -2.95613 -0.00080 -0.08956 0.00000 -0.08955 -3.04569 D13 -3.02333 -0.00080 -0.06970 0.00000 -0.06970 -3.09304 D14 1.25016 0.00028 -0.07090 0.00000 -0.07090 1.17926 D15 -0.84051 -0.00085 -0.07801 0.00000 -0.07802 -0.91853 D16 -0.88785 -0.00223 -0.08755 0.00000 -0.08755 -0.97540 D17 -2.89754 -0.00114 -0.08875 0.00000 -0.08875 -2.98629 D18 1.29497 -0.00228 -0.09587 0.00000 -0.09587 1.19911 D19 2.69988 -0.00276 -0.01071 0.00000 -0.01071 2.68917 D20 0.65844 -0.00150 -0.00921 0.00000 -0.00923 0.64921 D21 -1.49994 -0.00110 0.00058 0.00000 0.00060 -1.49935 D22 3.07024 -0.00112 -0.03612 0.00000 -0.03612 3.03412 D23 0.88796 -0.00121 -0.04925 0.00000 -0.04924 0.83872 D24 -1.21764 -0.00214 -0.04489 0.00000 -0.04489 -1.26252 D25 -1.02821 -0.00007 -0.03933 0.00000 -0.03933 -1.06754 D26 3.07270 -0.00016 -0.05245 0.00000 -0.05245 3.02024 D27 0.96709 -0.00109 -0.04809 0.00000 -0.04810 0.91900 D28 0.96496 -0.00101 -0.04011 0.00000 -0.04011 0.92485 D29 -1.21732 -0.00110 -0.05323 0.00000 -0.05323 -1.27055 D30 2.96027 -0.00203 -0.04887 0.00000 -0.04887 2.91139 D31 0.98738 -0.00081 0.00716 0.00000 0.00715 0.99453 D32 -1.09605 -0.00133 0.00287 0.00000 0.00287 -1.09318 D33 3.06804 -0.00068 0.00624 0.00000 0.00623 3.07427 D34 -1.17284 -0.00041 -0.00442 0.00000 -0.00441 -1.17725 D35 3.02692 -0.00093 -0.00870 0.00000 -0.00869 3.01823 D36 0.90782 -0.00028 -0.00533 0.00000 -0.00533 0.90249 D37 3.13145 0.00130 0.00412 0.00000 0.00412 3.13557 D38 1.04802 0.00078 -0.00016 0.00000 -0.00016 1.04786 D39 -1.07108 0.00143 0.00320 0.00000 0.00320 -1.06788 D40 -1.25157 0.00039 -0.04452 0.00000 -0.04453 -1.29609 D41 0.78227 -0.00017 -0.04741 0.00000 -0.04741 0.73486 D42 2.83155 -0.00060 -0.04675 0.00000 -0.04675 2.78480 D43 1.89000 -0.00320 -0.20241 0.00000 -0.20241 1.68760 Item Value Threshold Converged? Maximum Force 0.021625 0.000450 NO RMS Force 0.004401 0.000300 NO Maximum Displacement 0.566071 0.001800 NO RMS Displacement 0.114064 0.001200 NO Predicted change in Energy=-2.237368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.842528 -1.699281 0.578206 2 6 0 2.689990 -0.622572 0.568425 3 1 0 2.693002 -0.265049 1.596409 4 1 0 3.511821 -0.154897 0.035008 5 6 0 1.374788 -0.287185 -0.103934 6 1 0 1.402405 -0.602208 -1.147171 7 6 0 0.220334 -0.951215 0.636363 8 1 0 0.192921 -0.576850 1.659910 9 1 0 0.444564 -2.017522 0.697924 10 6 0 -1.177335 -0.850531 0.058721 11 1 0 -1.842548 -1.469303 0.656075 12 6 0 -1.308313 -1.171244 -1.407872 13 1 0 -0.928274 -2.174532 -1.587890 14 1 0 -0.738368 -0.471919 -2.013237 15 1 0 -2.350474 -1.137971 -1.712603 16 8 0 1.309588 1.132591 -0.079782 17 8 0 0.489584 1.570921 -1.152802 18 1 0 -0.354402 1.688600 -0.704783 19 8 0 -1.697763 0.510045 0.222732 20 8 0 -2.034984 0.744552 1.454461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087505 0.000000 3 H 1.765253 1.088386 0.000000 4 H 1.768655 1.085661 1.766514 0.000000 5 C 2.147927 1.514697 2.151591 2.145626 0.000000 6 H 2.500890 2.145124 3.050664 2.459120 1.090113 7 C 2.727433 2.492353 2.739818 3.439424 1.523726 8 H 3.074143 2.725580 2.520250 3.719334 2.142863 9 H 2.421949 2.646619 2.988965 3.649231 2.121876 10 C 4.141200 3.907424 4.205566 4.740533 2.618616 11 H 4.691363 4.611782 4.785987 5.548211 3.510879 12 C 4.631717 4.493686 5.085019 5.133084 3.111406 13 H 4.374560 4.488887 5.186475 5.140735 3.326906 14 H 4.587462 4.294335 4.984641 4.728627 2.853944 15 H 5.703520 5.556528 6.094933 6.195731 4.145990 16 O 3.286694 2.325141 2.583961 2.553553 1.421477 17 O 4.384855 3.551875 3.972908 3.677397 2.310036 18 H 4.831580 4.028759 4.289395 4.346660 2.693482 19 O 5.061791 4.544744 4.665467 5.255202 3.191059 20 O 5.525420 4.997946 4.836662 5.795766 3.888396 6 7 8 9 10 6 H 0.000000 7 C 2.167969 0.000000 8 H 3.056664 1.090206 0.000000 9 H 2.514944 1.091366 1.750508 0.000000 10 C 2.858478 1.515679 2.125160 2.097857 0.000000 11 H 3.812252 2.127036 2.438706 2.352270 1.087299 12 C 2.782042 2.562044 3.466740 2.867601 1.506953 13 H 2.845786 2.786235 3.789178 2.671008 2.127520 14 H 2.312996 2.858184 3.790820 3.337455 2.151523 15 H 3.832865 3.487344 4.261168 3.794270 2.143937 16 O 2.038985 2.457964 2.682473 3.358021 3.183825 17 O 2.357066 3.103993 3.551376 4.037837 3.179597 18 H 2.920596 3.016226 3.320181 4.042434 2.776211 19 O 3.567181 2.446521 2.611801 3.347233 1.465917 20 O 4.516402 2.937919 2.598436 3.788081 2.286469 11 12 13 14 15 11 H 0.000000 12 C 2.152701 0.000000 13 H 2.523614 1.087853 0.000000 14 H 3.056014 1.086444 1.765184 0.000000 15 H 2.445078 1.086309 1.764275 1.769998 0.000000 16 O 4.152987 3.731606 4.268428 3.241423 4.606257 17 O 4.237197 3.288915 4.028404 2.534050 3.964518 18 H 3.746848 3.095640 4.004123 2.554863 3.604096 19 O 2.031396 2.374294 3.328276 2.623786 2.624406 20 O 2.361272 3.520124 4.359101 3.896916 3.697800 16 17 18 19 20 16 O 0.000000 17 O 1.419827 0.000000 18 H 1.862427 0.962747 0.000000 19 O 3.085974 2.793213 2.013429 0.000000 20 O 3.700086 3.722117 2.894464 1.298410 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 1 0 -2.838729 -1.705470 -0.541635 2 6 0 -2.683471 -0.629460 -0.569251 3 1 0 -2.676027 -0.309247 -1.609440 4 1 0 -3.508979 -0.140972 -0.060748 5 6 0 -1.373678 -0.273038 0.102845 6 1 0 -1.411779 -0.550159 1.156457 7 6 0 -0.214160 -0.965974 -0.602206 8 1 0 -0.176289 -0.628840 -1.638283 9 1 0 -0.440601 -2.033294 -0.627378 10 6 0 1.178358 -0.847709 -0.015528 11 1 0 1.847452 -1.489143 -0.583941 12 6 0 1.294909 -1.115605 1.462834 13 1 0 0.910594 -2.110876 1.675345 14 1 0 0.721215 -0.393598 2.037240 15 1 0 2.334287 -1.073739 1.775897 16 8 0 -1.304540 1.144790 0.028135 17 8 0 -0.493364 1.619669 1.092274 18 1 0 0.355040 1.719184 0.648215 19 8 0 1.703843 0.504874 -0.223610 20 8 0 2.053069 0.694025 -1.459786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1123386 1.1542186 1.0852419 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 514.1362053073 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 = 514.1232015502 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997293 -0.073443 -0.002675 -0.002539 Ang= -8.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998557 0.052563 0.004425 0.010104 Ang= 6.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.864963474 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000645745 -0.001249227 0.000243023 2 6 0.000968650 -0.000970689 -0.000263425 3 1 0.000283070 0.000386991 0.001276512 4 1 0.001399188 0.000466126 -0.000365585 5 6 0.002275434 0.000852229 0.001790494 6 1 0.000331490 -0.000363186 -0.001106851 7 6 -0.000063155 -0.001614353 0.000515395 8 1 0.000249580 0.000212765 0.001174192 9 1 0.000161476 -0.001161122 0.000493525 10 6 -0.000745274 0.001291147 -0.001191277 11 1 -0.001168340 -0.000830220 0.000367442 12 6 -0.000350644 -0.001148136 -0.000999787 13 1 0.000342274 -0.001184092 -0.000724218 14 1 0.000145355 0.000350981 -0.000983500 15 1 -0.001246728 -0.000137345 -0.000835654 16 8 0.000628898 -0.000068532 -0.001755039 17 8 0.001676344 0.001885170 -0.000212876 18 1 -0.003786070 0.001924402 -0.000406377 19 8 -0.000368134 -0.001583716 0.000560410 20 8 -0.001379159 0.002940806 0.002423595 ------------------------------------------------------------------- Cartesian Forces: Max 0.003786070 RMS 0.001196412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008175915 RMS 0.001788331 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00365 0.00404 0.00477 0.00561 Eigenvalues --- 0.01128 0.02356 0.02966 0.03842 0.04406 Eigenvalues --- 0.04688 0.04738 0.05353 0.05656 0.05666 Eigenvalues --- 0.05697 0.05855 0.07352 0.07963 0.09320 Eigenvalues --- 0.13264 0.15396 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16537 0.17398 Eigenvalues --- 0.19390 0.19647 0.22234 0.24558 0.28624 Eigenvalues --- 0.29212 0.29752 0.30464 0.30868 0.33762 Eigenvalues --- 0.33970 0.34052 0.34084 0.34117 0.34141 Eigenvalues --- 0.34239 0.34334 0.34359 0.34482 0.35486 Eigenvalues --- 0.36845 0.42608 0.51690 0.57729 RFO step: Lambda=-9.77969584D-04 EMin= 2.71900799D-03 Quartic linear search produced a step of -0.00468. Iteration 1 RMS(Cart)= 0.04186304 RMS(Int)= 0.00082832 Iteration 2 RMS(Cart)= 0.00100976 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05509 0.00133 0.00002 0.00247 0.00249 2.05757 R2 2.05675 0.00133 0.00002 0.00258 0.00260 2.05935 R3 2.05160 0.00144 0.00002 0.00277 0.00278 2.05439 R4 2.86236 0.00356 0.00003 0.00875 0.00878 2.87114 R5 2.06001 0.00117 0.00001 0.00234 0.00236 2.06237 R6 2.87942 0.00499 0.00003 0.01296 0.01299 2.89242 R7 2.68620 0.00376 0.00003 0.00545 0.00548 2.69169 R8 2.06019 0.00117 0.00002 0.00222 0.00223 2.06242 R9 2.06238 0.00120 0.00002 0.00223 0.00225 2.06463 R10 2.86422 0.00491 0.00003 0.01223 0.01227 2.87648 R11 2.05470 0.00139 0.00002 0.00285 0.00287 2.05756 R12 2.84773 0.00400 0.00003 0.00937 0.00939 2.85712 R13 2.77018 0.00222 0.00005 0.00345 0.00350 2.77368 R14 2.05574 0.00133 0.00002 0.00252 0.00254 2.05829 R15 2.05308 0.00085 0.00002 0.00163 0.00165 2.05473 R16 2.05283 0.00143 0.00002 0.00269 0.00271 2.05553 R17 2.68308 0.00286 0.00008 0.00344 0.00351 2.68660 R18 1.81933 0.00336 0.00003 0.00369 0.00373 1.82306 R19 2.45364 0.00319 0.00006 0.00233 0.00239 2.45603 A1 1.89267 -0.00039 0.00000 -0.00184 -0.00184 1.89083 A2 1.90153 -0.00051 0.00000 -0.00196 -0.00197 1.89957 A3 1.92304 0.00060 0.00000 0.00311 0.00311 1.92615 A4 1.89701 -0.00042 -0.00001 -0.00241 -0.00242 1.89460 A5 1.92722 0.00016 0.00001 0.00023 0.00024 1.92746 A6 1.92177 0.00052 0.00000 0.00269 0.00269 1.92445 A7 1.91646 -0.00020 0.00000 -0.00626 -0.00626 1.91019 A8 1.92379 -0.00046 0.00002 -0.00122 -0.00122 1.92257 A9 1.82703 -0.00033 0.00001 0.00111 0.00110 1.82814 A10 1.93715 0.00001 0.00000 -0.00071 -0.00072 1.93643 A11 1.88185 -0.00026 -0.00002 -0.00198 -0.00201 1.87984 A12 1.97389 0.00119 -0.00001 0.00878 0.00876 1.98265 A13 1.90238 -0.00153 0.00001 -0.00469 -0.00471 1.89767 A14 1.87290 -0.00072 0.00000 -0.00228 -0.00229 1.87061 A15 2.07665 0.00383 0.00000 0.01508 0.01506 2.09170 A16 1.86263 0.00034 0.00000 -0.00510 -0.00512 1.85751 A17 1.88789 -0.00080 -0.00001 -0.00109 -0.00111 1.88679 A18 1.85028 -0.00138 0.00001 -0.00386 -0.00386 1.84642 A19 1.89335 -0.00014 0.00000 -0.00453 -0.00451 1.88883 A20 2.02296 0.00073 0.00001 0.00471 0.00466 2.02763 A21 1.92452 -0.00001 0.00000 0.00626 0.00619 1.93071 A22 1.93948 -0.00082 0.00001 -0.00879 -0.00877 1.93071 A23 1.82299 -0.00019 -0.00001 -0.00502 -0.00500 1.81799 A24 1.84997 0.00034 -0.00001 0.00679 0.00672 1.85669 A25 1.90388 0.00053 0.00001 0.00283 0.00283 1.90672 A26 1.93873 0.00066 0.00000 0.00268 0.00268 1.94141 A27 1.92823 0.00041 0.00000 0.00185 0.00185 1.93008 A28 1.89460 -0.00053 0.00000 -0.00180 -0.00180 1.89279 A29 1.89334 -0.00053 0.00000 -0.00253 -0.00254 1.89080 A30 1.90420 -0.00059 -0.00001 -0.00321 -0.00322 1.90098 A31 1.89864 0.00818 -0.00004 0.02254 0.02250 1.92114 A32 1.76435 0.00453 -0.00001 0.02265 0.02263 1.78698 A33 1.94547 0.00613 0.00000 0.01872 0.01872 1.96419 D1 -1.10331 -0.00007 -0.00001 0.00118 0.00117 -1.10215 D2 1.03605 -0.00049 0.00001 -0.00470 -0.00468 1.03137 D3 -3.11930 0.00049 0.00001 0.00579 0.00579 -3.11350 D4 3.08951 -0.00008 -0.00001 0.00132 0.00131 3.09082 D5 -1.05431 -0.00050 0.00001 -0.00455 -0.00453 -1.05884 D6 1.07353 0.00049 0.00001 0.00593 0.00594 1.07947 D7 0.99458 0.00000 -0.00001 0.00245 0.00244 0.99701 D8 3.13394 -0.00041 0.00001 -0.00343 -0.00341 3.13053 D9 -1.02141 0.00057 0.00001 0.00706 0.00706 -1.01434 D10 1.06299 -0.00005 -0.00015 -0.01391 -0.01406 1.04893 D11 -0.94790 0.00071 -0.00016 -0.00436 -0.00451 -0.95241 D12 -3.04569 0.00051 -0.00017 -0.00763 -0.00781 -3.05349 D13 -3.09304 -0.00060 -0.00013 -0.02314 -0.02326 -3.11630 D14 1.17926 0.00016 -0.00014 -0.01358 -0.01372 1.16554 D15 -0.91853 -0.00004 -0.00015 -0.01686 -0.01701 -0.93554 D16 -0.97540 -0.00008 -0.00017 -0.02000 -0.02016 -0.99557 D17 -2.98629 0.00067 -0.00017 -0.01045 -0.01062 -2.99691 D18 1.19911 0.00048 -0.00018 -0.01373 -0.01391 1.18519 D19 2.68917 -0.00043 -0.00002 -0.03410 -0.03413 2.65503 D20 0.64921 0.00007 -0.00002 -0.02657 -0.02659 0.62262 D21 -1.49935 -0.00054 0.00000 -0.03006 -0.03005 -1.52939 D22 3.03412 0.00011 -0.00007 -0.02469 -0.02477 3.00936 D23 0.83872 0.00078 -0.00009 -0.01263 -0.01273 0.82599 D24 -1.26252 -0.00020 -0.00009 -0.02985 -0.02995 -1.29248 D25 -1.06754 0.00028 -0.00007 -0.02030 -0.02037 -1.08791 D26 3.02024 0.00095 -0.00010 -0.00825 -0.00833 3.01191 D27 0.91900 -0.00002 -0.00009 -0.02546 -0.02556 0.89344 D28 0.92485 -0.00036 -0.00008 -0.02855 -0.02862 0.89623 D29 -1.27055 0.00030 -0.00010 -0.01649 -0.01658 -1.28713 D30 2.91139 -0.00067 -0.00009 -0.03371 -0.03381 2.87758 D31 0.99453 -0.00034 0.00001 -0.01565 -0.01564 0.97888 D32 -1.09318 -0.00043 0.00001 -0.01688 -0.01689 -1.11007 D33 3.07427 -0.00040 0.00001 -0.01588 -0.01587 3.05840 D34 -1.17725 -0.00003 -0.00001 -0.00571 -0.00573 -1.18297 D35 3.01823 -0.00012 -0.00002 -0.00695 -0.00697 3.01125 D36 0.90249 -0.00010 -0.00001 -0.00594 -0.00596 0.89654 D37 3.13557 0.00039 0.00001 0.00066 0.00069 3.13626 D38 1.04786 0.00030 0.00000 -0.00057 -0.00056 1.04730 D39 -1.06788 0.00033 0.00001 0.00044 0.00046 -1.06742 D40 -1.29609 0.00059 -0.00008 0.02474 0.02468 -1.27141 D41 0.73486 0.00032 -0.00009 0.01970 0.01961 0.75448 D42 2.78480 -0.00054 -0.00009 0.01047 0.01036 2.79516 D43 1.68760 0.00149 -0.00039 0.06655 0.06616 1.75376 Item Value Threshold Converged? Maximum Force 0.008176 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.183532 0.001800 NO RMS Displacement 0.042243 0.001200 NO Predicted change in Energy=-4.984963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.852524 -1.697695 0.605287 2 6 0 2.697170 -0.620217 0.584447 3 1 0 2.692008 -0.254656 1.611052 4 1 0 3.526318 -0.156179 0.056202 5 6 0 1.383576 -0.288739 -0.103301 6 1 0 1.425642 -0.615429 -1.143767 7 6 0 0.219568 -0.956109 0.633204 8 1 0 0.195598 -0.585453 1.659443 9 1 0 0.446278 -2.023080 0.695271 10 6 0 -1.189231 -0.864364 0.064109 11 1 0 -1.837732 -1.509362 0.654823 12 6 0 -1.334346 -1.169262 -1.409625 13 1 0 -0.931740 -2.160781 -1.612483 14 1 0 -0.793021 -0.447343 -2.016299 15 1 0 -2.382329 -1.159336 -1.700853 16 8 0 1.320701 1.134243 -0.098225 17 8 0 0.550082 1.592556 -1.201533 18 1 0 -0.302115 1.785721 -0.792714 19 8 0 -1.741254 0.480746 0.264833 20 8 0 -2.058632 0.709168 1.504289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088820 0.000000 3 H 1.766264 1.089761 0.000000 4 H 1.769680 1.087134 1.767295 0.000000 5 C 2.155241 1.519344 2.156888 2.152755 0.000000 6 H 2.503295 2.145584 3.053338 2.462453 1.091360 7 C 2.735541 2.500742 2.749760 3.450712 1.530600 8 H 3.067178 2.722992 2.518696 3.721337 2.146298 9 H 2.429813 2.654585 3.001546 3.657919 2.127013 10 C 4.162103 3.928674 4.222416 4.768437 2.641724 11 H 4.694297 4.621782 4.796583 5.564394 3.527251 12 C 4.676430 4.531104 5.115909 5.176972 3.141481 13 H 4.410624 4.513184 5.211146 5.164999 3.338092 14 H 4.661126 4.356053 5.033908 4.799658 2.902118 15 H 5.745590 5.595942 6.126669 6.245453 4.182363 16 O 3.295647 2.332132 2.594447 2.560036 1.424379 17 O 4.403589 3.563156 3.988819 3.673956 2.332402 18 H 4.903095 4.084216 4.348103 4.375903 2.760476 19 O 5.095519 4.584090 4.691155 5.310039 3.239166 20 O 5.542621 5.023050 4.848602 5.834162 3.927972 6 7 8 9 10 6 H 0.000000 7 C 2.174467 0.000000 8 H 3.061355 1.091387 0.000000 9 H 2.514498 1.092556 1.749069 0.000000 10 C 2.891106 1.522170 2.130876 2.101399 0.000000 11 H 3.831926 2.130502 2.448939 2.341419 1.088815 12 C 2.827534 2.575507 3.478611 2.886211 1.511923 13 H 2.857457 2.796401 3.802374 2.691398 2.134938 14 H 2.389985 2.881674 3.808874 3.372154 2.158469 15 H 3.886750 3.501285 4.273949 3.806375 2.150717 16 O 2.040961 2.473268 2.704183 3.370897 3.212560 17 O 2.375951 3.157720 3.613110 4.084296 3.265504 18 H 2.978910 3.134171 3.447210 4.157061 2.923025 19 O 3.635242 2.458673 2.614022 3.352569 1.467767 20 O 4.572409 2.953326 2.604164 3.793978 2.303472 11 12 13 14 15 11 H 0.000000 12 C 2.151978 0.000000 13 H 2.527023 1.089198 0.000000 14 H 3.058464 1.087315 1.765837 0.000000 15 H 2.443014 1.087741 1.764911 1.769843 0.000000 16 O 4.187055 3.751690 4.268917 3.263164 4.641267 17 O 4.332391 3.349927 4.056133 2.574676 4.052317 18 H 3.912935 3.190299 4.079623 2.593208 3.718249 19 O 2.030254 2.385772 3.340253 2.638951 2.639085 20 O 2.385847 3.541749 4.384149 3.915844 3.724114 16 17 18 19 20 16 O 0.000000 17 O 1.421686 0.000000 18 H 1.881560 0.964720 0.000000 19 O 3.151895 2.938805 2.211897 0.000000 20 O 3.764125 3.860989 3.085538 1.299675 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 1 0 -2.806582 -1.812571 -0.408170 2 6 0 -2.669816 -0.740787 -0.542716 3 1 0 -2.645312 -0.529803 -1.611577 4 1 0 -3.519441 -0.221075 -0.106946 5 6 0 -1.379397 -0.285547 0.117574 6 1 0 -1.441781 -0.456800 1.193607 7 6 0 -0.186501 -1.030156 -0.486821 8 1 0 -0.143291 -0.813699 -1.555655 9 1 0 -0.393745 -2.099038 -0.396164 10 6 0 1.206027 -0.827496 0.093521 11 1 0 1.879659 -1.538983 -0.381375 12 6 0 1.319635 -0.909842 1.598919 13 1 0 0.928745 -1.868775 1.936565 14 1 0 0.751450 -0.117779 2.080642 15 1 0 2.359764 -0.836152 1.908569 16 8 0 -1.340198 1.122261 -0.095490 17 8 0 -0.604933 1.752965 0.945082 18 1 0 0.253790 1.901196 0.531190 19 8 0 1.740307 0.484454 -0.290758 20 8 0 2.084455 0.534876 -1.543027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0680790 1.1227323 1.0632732 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 509.8258396358 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 = 509.8129290605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998327 0.056774 0.005453 -0.009480 Ang= 6.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.864943690 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034784 -0.000396261 0.000009530 2 6 -0.000005469 0.000110671 0.000005280 3 1 0.000116133 0.000149390 0.000449190 4 1 0.000309858 0.000187120 -0.000215220 5 6 -0.000477262 -0.000113510 -0.000801868 6 1 -0.000369522 -0.000118458 -0.000618066 7 6 0.000060828 0.000038614 -0.000164044 8 1 -0.000285694 0.000143549 0.000429082 9 1 0.000373014 -0.000354878 0.000097464 10 6 -0.000375197 0.000933411 0.001269906 11 1 -0.000134267 -0.000811560 0.000340326 12 6 -0.000135239 0.000616985 0.000419405 13 1 0.000254105 -0.000292347 -0.000004374 14 1 0.000462636 0.000290438 -0.000387950 15 1 -0.000462933 -0.000029601 -0.000129969 16 8 -0.000556501 0.001097963 0.000716808 17 8 -0.000195133 -0.001747590 -0.000187516 18 1 -0.000666896 -0.000306636 0.001680900 19 8 0.001654200 0.001141054 -0.002837740 20 8 0.000468124 -0.000538354 -0.000071144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837740 RMS 0.000689729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007064786 RMS 0.001404033 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.98D-05 DEPred=-4.98D-04 R=-3.97D-02 Trust test=-3.97D-02 RLast= 1.38D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52664. Iteration 1 RMS(Cart)= 0.02229766 RMS(Int)= 0.00022845 Iteration 2 RMS(Cart)= 0.00025981 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00039 -0.00131 0.00000 -0.00131 2.05626 R2 2.05935 0.00047 -0.00137 0.00000 -0.00137 2.05798 R3 2.05439 0.00042 -0.00147 0.00000 -0.00147 2.05292 R4 2.87114 0.00044 -0.00462 0.00000 -0.00462 2.86652 R5 2.06237 0.00061 -0.00124 0.00000 -0.00124 2.06113 R6 2.89242 -0.00243 -0.00684 0.00000 -0.00684 2.88557 R7 2.69169 -0.00088 -0.00289 0.00000 -0.00289 2.68880 R8 2.06242 0.00046 -0.00118 0.00000 -0.00118 2.06125 R9 2.06463 0.00043 -0.00118 0.00000 -0.00118 2.06345 R10 2.87648 -0.00100 -0.00646 0.00000 -0.00646 2.87003 R11 2.05756 0.00075 -0.00151 0.00000 -0.00151 2.05605 R12 2.85712 -0.00003 -0.00495 0.00000 -0.00495 2.85217 R13 2.77368 -0.00064 -0.00184 0.00000 -0.00184 2.77184 R14 2.05829 0.00036 -0.00134 0.00000 -0.00134 2.05695 R15 2.05473 0.00064 -0.00087 0.00000 -0.00087 2.05386 R16 2.05553 0.00048 -0.00142 0.00000 -0.00142 2.05411 R17 2.68660 -0.00135 -0.00185 0.00000 -0.00185 2.68475 R18 1.82306 0.00124 -0.00196 0.00000 -0.00196 1.82109 R19 2.45603 -0.00028 -0.00126 0.00000 -0.00126 2.45477 A1 1.89083 -0.00002 0.00097 0.00000 0.00097 1.89180 A2 1.89957 0.00007 0.00104 0.00000 0.00104 1.90060 A3 1.92615 -0.00014 -0.00164 0.00000 -0.00164 1.92451 A4 1.89460 -0.00006 0.00127 0.00000 0.00127 1.89587 A5 1.92746 0.00019 -0.00013 0.00000 -0.00013 1.92733 A6 1.92445 -0.00003 -0.00142 0.00000 -0.00141 1.92304 A7 1.91019 -0.00070 0.00330 0.00000 0.00330 1.91349 A8 1.92257 0.00296 0.00064 0.00000 0.00065 1.92322 A9 1.82814 0.00117 -0.00058 0.00000 -0.00058 1.82756 A10 1.93643 -0.00049 0.00038 0.00000 0.00038 1.93681 A11 1.87984 0.00124 0.00106 0.00000 0.00106 1.88090 A12 1.98265 -0.00410 -0.00461 0.00000 -0.00461 1.97804 A13 1.89767 0.00167 0.00248 0.00000 0.00249 1.90016 A14 1.87061 0.00252 0.00121 0.00000 0.00121 1.87182 A15 2.09170 -0.00706 -0.00793 0.00000 -0.00793 2.08378 A16 1.85751 -0.00097 0.00270 0.00000 0.00270 1.86022 A17 1.88679 0.00228 0.00058 0.00000 0.00059 1.88737 A18 1.84642 0.00205 0.00203 0.00000 0.00204 1.84846 A19 1.88883 0.00015 0.00238 0.00000 0.00237 1.89121 A20 2.02763 0.00024 -0.00246 0.00000 -0.00244 2.02518 A21 1.93071 -0.00059 -0.00326 0.00000 -0.00324 1.92746 A22 1.93071 -0.00010 0.00462 0.00000 0.00461 1.93533 A23 1.81799 0.00124 0.00263 0.00000 0.00262 1.82061 A24 1.85669 -0.00086 -0.00354 0.00000 -0.00352 1.85316 A25 1.90672 -0.00017 -0.00149 0.00000 -0.00149 1.90523 A26 1.94141 0.00008 -0.00141 0.00000 -0.00141 1.94000 A27 1.93008 0.00006 -0.00098 0.00000 -0.00098 1.92911 A28 1.89279 -0.00006 0.00095 0.00000 0.00095 1.89374 A29 1.89080 0.00006 0.00134 0.00000 0.00134 1.89214 A30 1.90098 0.00003 0.00169 0.00000 0.00170 1.90267 A31 1.92114 -0.00404 -0.01185 0.00000 -0.01185 1.90929 A32 1.78698 -0.00244 -0.01192 0.00000 -0.01192 1.77506 A33 1.96419 -0.00152 -0.00986 0.00000 -0.00986 1.95433 D1 -1.10215 0.00028 -0.00061 0.00000 -0.00061 -1.10276 D2 1.03137 0.00114 0.00246 0.00000 0.00246 1.03384 D3 -3.11350 -0.00144 -0.00305 0.00000 -0.00305 -3.11655 D4 3.09082 0.00028 -0.00069 0.00000 -0.00069 3.09014 D5 -1.05884 0.00113 0.00239 0.00000 0.00239 -1.05645 D6 1.07947 -0.00144 -0.00313 0.00000 -0.00313 1.07634 D7 0.99701 0.00025 -0.00128 0.00000 -0.00128 0.99573 D8 3.13053 0.00111 0.00179 0.00000 0.00179 3.13233 D9 -1.01434 -0.00147 -0.00372 0.00000 -0.00372 -1.01806 D10 1.04893 0.00092 0.00740 0.00000 0.00740 1.05633 D11 -0.95241 -0.00007 0.00238 0.00000 0.00238 -0.95003 D12 -3.05349 -0.00006 0.00411 0.00000 0.00411 -3.04938 D13 -3.11630 0.00171 0.01225 0.00000 0.01225 -3.10405 D14 1.16554 0.00071 0.00723 0.00000 0.00723 1.17277 D15 -0.93554 0.00073 0.00896 0.00000 0.00896 -0.92658 D16 -0.99557 0.00003 0.01062 0.00000 0.01062 -0.98495 D17 -2.99691 -0.00096 0.00559 0.00000 0.00559 -2.99131 D18 1.18519 -0.00095 0.00733 0.00000 0.00733 1.19252 D19 2.65503 0.00150 0.01797 0.00000 0.01798 2.67301 D20 0.62262 0.00116 0.01401 0.00000 0.01401 0.63662 D21 -1.52939 0.00361 0.01583 0.00000 0.01582 -1.51357 D22 3.00936 0.00083 0.01304 0.00000 0.01304 3.02240 D23 0.82599 0.00064 0.00670 0.00000 0.00670 0.83270 D24 -1.29248 0.00208 0.01577 0.00000 0.01578 -1.27670 D25 -1.08791 -0.00040 0.01073 0.00000 0.01073 -1.07719 D26 3.01191 -0.00058 0.00439 0.00000 0.00438 3.01629 D27 0.89344 0.00086 0.01346 0.00000 0.01346 0.90690 D28 0.89623 0.00051 0.01507 0.00000 0.01507 0.91130 D29 -1.28713 0.00033 0.00873 0.00000 0.00873 -1.27840 D30 2.87758 0.00177 0.01780 0.00000 0.01781 2.89539 D31 0.97888 0.00049 0.00824 0.00000 0.00824 0.98712 D32 -1.11007 0.00063 0.00889 0.00000 0.00890 -1.10118 D33 3.05840 0.00050 0.00836 0.00000 0.00836 3.06676 D34 -1.18297 0.00017 0.00302 0.00000 0.00302 -1.17996 D35 3.01125 0.00031 0.00367 0.00000 0.00367 3.01493 D36 0.89654 0.00018 0.00314 0.00000 0.00314 0.89968 D37 3.13626 -0.00078 -0.00036 0.00000 -0.00037 3.13589 D38 1.04730 -0.00064 0.00029 0.00000 0.00029 1.04759 D39 -1.06742 -0.00077 -0.00024 0.00000 -0.00024 -1.06766 D40 -1.27141 -0.00024 -0.01300 0.00000 -0.01300 -1.28442 D41 0.75448 0.00034 -0.01033 0.00000 -0.01033 0.74415 D42 2.79516 0.00043 -0.00546 0.00000 -0.00545 2.78971 D43 1.75376 -0.00033 -0.03484 0.00000 -0.03484 1.71892 Item Value Threshold Converged? Maximum Force 0.007065 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.096107 0.001800 NO RMS Displacement 0.022273 0.001200 NO Predicted change in Energy=-1.924071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.847342 -1.698652 0.591064 2 6 0 2.693474 -0.621563 0.576050 3 1 0 2.692616 -0.260231 1.603396 4 1 0 3.518787 -0.155631 0.045070 5 6 0 1.379025 -0.287993 -0.103602 6 1 0 1.413482 -0.608547 -1.145567 7 6 0 0.220022 -0.953575 0.634898 8 1 0 0.194232 -0.580960 1.659720 9 1 0 0.445397 -2.020203 0.696700 10 6 0 -1.182921 -0.857072 0.061274 11 1 0 -1.840297 -1.488298 0.655573 12 6 0 -1.320554 -1.170288 -1.408745 13 1 0 -0.929781 -2.168137 -1.599546 14 1 0 -0.764064 -0.460204 -2.014844 15 1 0 -2.365573 -1.148000 -1.707040 16 8 0 1.314916 1.133332 -0.088484 17 8 0 0.518137 1.581236 -1.176113 18 1 0 -0.330637 1.734864 -0.746391 19 8 0 -1.718390 0.496390 0.242641 20 8 0 -2.046147 0.727962 1.478106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088127 0.000000 3 H 1.765732 1.089037 0.000000 4 H 1.769141 1.086358 1.766884 0.000000 5 C 2.151389 1.516897 2.154098 2.149001 0.000000 6 H 2.502034 2.145348 3.051935 2.460702 1.090703 7 C 2.731276 2.496329 2.744529 3.444773 1.526980 8 H 3.070872 2.724371 2.519516 3.720304 2.144497 9 H 2.425674 2.650397 2.994928 3.653351 2.124311 10 C 4.151139 3.917512 4.213568 4.753771 2.629563 11 H 4.692800 4.616561 4.791014 5.555942 3.518680 12 C 4.652931 4.511423 5.099680 5.153865 3.125631 13 H 4.391566 4.500343 5.198145 5.152154 3.332172 14 H 4.622420 4.323580 5.008023 4.762229 2.876688 15 H 5.723546 5.575267 6.110025 6.219355 4.163248 16 O 3.290935 2.328452 2.588926 2.556621 1.422851 17 O 4.393834 3.557315 3.980582 3.675852 2.320652 18 H 4.865940 4.055472 4.317634 4.361014 2.725449 19 O 5.077945 4.563500 4.677725 5.281306 3.213895 20 O 5.533673 5.009884 4.842324 5.814019 3.907143 6 7 8 9 10 6 H 0.000000 7 C 2.171047 0.000000 8 H 3.058917 1.090765 0.000000 9 H 2.514739 1.091929 1.749832 0.000000 10 C 2.873942 1.518752 2.127868 2.099538 0.000000 11 H 3.821668 2.128678 2.443539 2.347128 1.088017 12 C 2.803528 2.568427 3.472372 2.876428 1.509306 13 H 2.851193 2.791048 3.795439 2.680624 2.131031 14 H 2.349331 2.869316 3.799387 3.353932 2.154811 15 H 3.858435 3.493963 4.267225 3.800033 2.147146 16 O 2.039922 2.465209 2.692759 3.364129 3.197394 17 O 2.365951 3.129521 3.580776 4.059936 3.220260 18 H 2.948367 3.072277 3.380518 4.096983 2.845495 19 O 3.599532 2.452286 2.612838 3.349834 1.466793 20 O 4.543012 2.945181 2.601069 3.790884 2.294538 11 12 13 14 15 11 H 0.000000 12 C 2.152365 0.000000 13 H 2.525229 1.088490 0.000000 14 H 3.057185 1.086856 1.765494 0.000000 15 H 2.444107 1.086987 1.764577 1.769926 0.000000 16 O 4.169164 3.741050 4.268685 3.251519 4.622791 17 O 4.282444 3.317498 4.041480 2.552448 4.005796 18 H 3.825356 3.139834 4.039834 2.571994 3.657146 19 O 2.030852 2.379741 3.333956 2.630978 2.631372 20 O 2.372919 3.530404 4.370996 3.905915 3.710313 16 17 18 19 20 16 O 0.000000 17 O 1.420707 0.000000 18 H 1.871504 0.963681 0.000000 19 O 3.117096 2.862134 2.106623 0.000000 20 O 3.730318 3.787943 2.984160 1.299009 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 1 0 -2.824071 -1.755523 -0.486124 2 6 0 -2.677416 -0.679918 -0.560872 3 1 0 -2.661942 -0.407685 -1.615220 4 1 0 -3.514360 -0.176802 -0.084875 5 6 0 -1.376533 -0.279216 0.108542 6 1 0 -1.426105 -0.509835 1.173432 7 6 0 -0.201241 -0.996363 -0.551806 8 1 0 -0.160953 -0.712478 -1.604210 9 1 0 -0.418687 -2.066103 -0.525700 10 6 0 1.191399 -0.840220 0.033669 11 1 0 1.862542 -1.514745 -0.493932 12 6 0 1.306782 -1.025609 1.527095 13 1 0 0.919354 -2.006537 1.796334 14 1 0 0.735806 -0.270718 2.061306 15 1 0 2.346573 -0.969734 1.838949 16 8 0 -1.321344 1.136079 -0.027099 17 8 0 -0.545517 1.681495 1.030740 18 1 0 0.309222 1.804489 0.602986 19 8 0 1.721053 0.496950 -0.254298 20 8 0 2.067644 0.624680 -1.499683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0909046 1.1390917 1.0749641 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 512.0703169847 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 = 512.0573515273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.025263 0.002653 -0.004367 Ang= 2.95 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.031536 -0.002812 0.005104 Ang= -3.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865188564 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000319024 -0.000845887 0.000135061 2 6 0.000503336 -0.000444211 -0.000130917 3 1 0.000201827 0.000276013 0.000883586 4 1 0.000883087 0.000331476 -0.000292507 5 6 0.000913402 0.000370534 0.000574463 6 1 0.000006390 -0.000245203 -0.000870908 7 6 -0.000009333 -0.000808407 0.000167732 8 1 -0.000006357 0.000180682 0.000818625 9 1 0.000263843 -0.000776374 0.000309911 10 6 -0.000581387 0.001191143 -0.000002511 11 1 -0.000675707 -0.000834501 0.000361922 12 6 -0.000241276 -0.000286895 -0.000318390 13 1 0.000304340 -0.000762767 -0.000389399 14 1 0.000300052 0.000354198 -0.000707788 15 1 -0.000876487 -0.000089921 -0.000497679 16 8 0.000063556 0.000452251 -0.000622299 17 8 0.000659035 0.000080135 -0.000057141 18 1 -0.002324900 0.000815101 0.000590530 19 8 0.000783256 -0.000217366 -0.001156896 20 8 -0.000485702 0.001259999 0.001204607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324900 RMS 0.000658667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002467495 RMS 0.000859629 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00365 0.00471 0.00502 0.00539 Eigenvalues --- 0.01370 0.02835 0.02995 0.03807 0.04430 Eigenvalues --- 0.04649 0.05050 0.05479 0.05650 0.05651 Eigenvalues --- 0.05788 0.05843 0.07661 0.07956 0.09391 Eigenvalues --- 0.13331 0.14000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16056 0.17186 0.17472 Eigenvalues --- 0.19635 0.20143 0.23035 0.26332 0.28810 Eigenvalues --- 0.29226 0.30057 0.30310 0.33047 0.33768 Eigenvalues --- 0.33987 0.34083 0.34117 0.34142 0.34206 Eigenvalues --- 0.34292 0.34356 0.34427 0.34980 0.36338 Eigenvalues --- 0.39560 0.51888 0.52108 0.59322 RFO step: Lambda=-4.55860428D-04 EMin= 2.68159553D-03 Quartic linear search produced a step of -0.00293. Iteration 1 RMS(Cart)= 0.03134876 RMS(Int)= 0.00036235 Iteration 2 RMS(Cart)= 0.00052167 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 0.00088 0.00000 0.00199 0.00198 2.05825 R2 2.05798 0.00093 0.00000 0.00228 0.00228 2.06026 R3 2.05292 0.00096 0.00000 0.00235 0.00235 2.05527 R4 2.86652 0.00207 -0.00001 0.00792 0.00791 2.87443 R5 2.06113 0.00090 0.00000 0.00232 0.00231 2.06344 R6 2.88557 0.00117 -0.00002 0.00770 0.00769 2.89326 R7 2.68880 0.00142 -0.00001 0.00187 0.00186 2.69066 R8 2.06125 0.00083 0.00000 0.00194 0.00194 2.06318 R9 2.06345 0.00083 0.00000 0.00181 0.00181 2.06525 R10 2.87003 0.00197 -0.00002 0.00905 0.00903 2.87905 R11 2.05605 0.00109 0.00000 0.00296 0.00296 2.05901 R12 2.85217 0.00207 -0.00001 0.00781 0.00779 2.85997 R13 2.77184 0.00086 0.00000 0.00081 0.00080 2.77264 R14 2.05695 0.00088 0.00000 0.00206 0.00205 2.05900 R15 2.05386 0.00078 0.00000 0.00179 0.00179 2.05565 R16 2.05411 0.00098 0.00000 0.00229 0.00228 2.05639 R17 2.68475 0.00081 0.00000 -0.00164 -0.00164 2.68310 R18 1.82109 0.00244 -0.00001 0.00291 0.00290 1.82400 R19 2.45477 0.00149 0.00000 -0.00077 -0.00077 2.45400 A1 1.89180 -0.00021 0.00000 -0.00183 -0.00183 1.88997 A2 1.90060 -0.00024 0.00000 -0.00175 -0.00175 1.89885 A3 1.92451 0.00024 0.00000 0.00279 0.00278 1.92730 A4 1.89587 -0.00025 0.00000 -0.00235 -0.00234 1.89353 A5 1.92733 0.00017 0.00000 0.00020 0.00020 1.92753 A6 1.92304 0.00026 0.00000 0.00276 0.00275 1.92579 A7 1.91349 -0.00053 0.00001 -0.00159 -0.00157 1.91192 A8 1.92322 0.00148 0.00000 0.00617 0.00618 1.92939 A9 1.82756 0.00057 0.00000 0.00763 0.00764 1.83520 A10 1.93681 -0.00026 0.00000 -0.00379 -0.00380 1.93301 A11 1.88090 0.00056 0.00000 -0.00254 -0.00256 1.87834 A12 1.97804 -0.00179 -0.00001 -0.00541 -0.00547 1.97257 A13 1.90016 0.00014 0.00001 -0.00512 -0.00512 1.89504 A14 1.87182 0.00108 0.00000 0.00553 0.00553 1.87734 A15 2.08378 -0.00206 -0.00002 -0.00091 -0.00095 2.08283 A16 1.86022 -0.00038 0.00001 -0.00226 -0.00224 1.85798 A17 1.88737 0.00088 0.00000 -0.00180 -0.00181 1.88556 A18 1.84846 0.00047 0.00001 0.00472 0.00471 1.85317 A19 1.89121 0.00003 0.00001 -0.00094 -0.00094 1.89027 A20 2.02518 0.00054 -0.00001 0.00116 0.00114 2.02633 A21 1.92746 -0.00040 -0.00001 0.00152 0.00150 1.92897 A22 1.93533 -0.00049 0.00001 -0.00615 -0.00614 1.92919 A23 1.82061 0.00059 0.00001 0.00276 0.00277 1.82338 A24 1.85316 -0.00026 -0.00001 0.00194 0.00193 1.85509 A25 1.90523 0.00020 0.00000 0.00256 0.00256 1.90778 A26 1.94000 0.00037 0.00000 0.00149 0.00149 1.94149 A27 1.92911 0.00025 0.00000 0.00232 0.00232 1.93143 A28 1.89374 -0.00030 0.00000 -0.00173 -0.00173 1.89201 A29 1.89214 -0.00025 0.00000 -0.00198 -0.00198 1.89016 A30 1.90267 -0.00030 0.00000 -0.00283 -0.00283 1.89984 A31 1.90929 0.00193 -0.00003 0.01274 0.01271 1.92200 A32 1.77506 0.00114 -0.00003 0.01888 0.01885 1.79391 A33 1.95433 0.00247 -0.00003 0.01645 0.01643 1.97076 D1 -1.10276 0.00012 0.00000 -0.00013 -0.00014 -1.10290 D2 1.03384 0.00041 0.00001 -0.00188 -0.00189 1.03194 D3 -3.11655 -0.00058 -0.00001 -0.00043 -0.00042 -3.11697 D4 3.09014 0.00011 0.00000 0.00023 0.00023 3.09036 D5 -1.05645 0.00041 0.00001 -0.00152 -0.00153 -1.05798 D6 1.07634 -0.00059 -0.00001 -0.00007 -0.00006 1.07628 D7 0.99573 0.00014 0.00000 0.00125 0.00125 0.99698 D8 3.13233 0.00044 0.00000 -0.00050 -0.00051 3.13182 D9 -1.01806 -0.00055 -0.00001 0.00096 0.00096 -1.01710 D10 1.05633 0.00050 0.00002 -0.00763 -0.00762 1.04871 D11 -0.95003 0.00031 0.00001 -0.00531 -0.00530 -0.95534 D12 -3.04938 0.00020 0.00001 -0.01561 -0.01561 -3.06499 D13 -3.10405 0.00066 0.00003 -0.00800 -0.00799 -3.11204 D14 1.17277 0.00047 0.00002 -0.00568 -0.00567 1.16710 D15 -0.92658 0.00036 0.00002 -0.01598 -0.01597 -0.94255 D16 -0.98495 -0.00007 0.00003 -0.01796 -0.01793 -1.00288 D17 -2.99131 -0.00026 0.00001 -0.01564 -0.01561 -3.00692 D18 1.19252 -0.00037 0.00002 -0.02595 -0.02591 1.16661 D19 2.67301 0.00064 0.00005 0.02882 0.02887 2.70189 D20 0.63662 0.00072 0.00004 0.02805 0.02810 0.66472 D21 -1.51357 0.00183 0.00004 0.03833 0.03836 -1.47521 D22 3.02240 0.00055 0.00003 0.03362 0.03365 3.05605 D23 0.83270 0.00078 0.00002 0.04179 0.04181 0.87451 D24 -1.27670 0.00106 0.00004 0.03718 0.03722 -1.23948 D25 -1.07719 -0.00008 0.00003 0.02409 0.02412 -1.05307 D26 3.01629 0.00015 0.00001 0.03227 0.03228 3.04857 D27 0.90690 0.00042 0.00004 0.02765 0.02768 0.93459 D28 0.91130 0.00011 0.00004 0.02297 0.02300 0.93430 D29 -1.27840 0.00034 0.00002 0.03114 0.03116 -1.24724 D30 2.89539 0.00061 0.00005 0.02652 0.02657 2.92196 D31 0.98712 0.00012 0.00002 -0.01242 -0.01240 0.97472 D32 -1.10118 0.00013 0.00002 -0.01285 -0.01283 -1.11400 D33 3.06676 0.00009 0.00002 -0.01184 -0.01182 3.05494 D34 -1.17996 0.00007 0.00001 -0.00684 -0.00684 -1.18679 D35 3.01493 0.00009 0.00001 -0.00727 -0.00726 3.00767 D36 0.89968 0.00004 0.00001 -0.00626 -0.00626 0.89342 D37 3.13589 -0.00024 0.00000 -0.00819 -0.00819 3.12770 D38 1.04759 -0.00023 0.00000 -0.00862 -0.00861 1.03898 D39 -1.06766 -0.00027 0.00000 -0.00761 -0.00761 -1.07527 D40 -1.28442 0.00018 -0.00003 0.03113 0.03110 -1.25331 D41 0.74415 0.00034 -0.00003 0.03224 0.03222 0.77636 D42 2.78971 -0.00006 -0.00001 0.02741 0.02740 2.81710 D43 1.71892 0.00046 -0.00009 -0.02062 -0.02071 1.69820 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.134264 0.001800 NO RMS Displacement 0.031331 0.001200 NO Predicted change in Energy=-2.320891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.870080 -1.695399 0.591359 2 6 0 2.706468 -0.618615 0.582876 3 1 0 2.701278 -0.265240 1.614246 4 1 0 3.532528 -0.142762 0.059361 5 6 0 1.387608 -0.287414 -0.098745 6 1 0 1.427915 -0.600490 -1.144050 7 6 0 0.222594 -0.966390 0.626402 8 1 0 0.197024 -0.606387 1.656814 9 1 0 0.443940 -2.035411 0.677386 10 6 0 -1.183542 -0.850971 0.051420 11 1 0 -1.851054 -1.466676 0.653519 12 6 0 -1.332072 -1.186355 -1.416888 13 1 0 -0.950782 -2.190963 -1.597326 14 1 0 -0.773406 -0.490164 -2.038596 15 1 0 -2.378930 -1.159984 -1.712798 16 8 0 1.304324 1.133822 -0.077384 17 8 0 0.476125 1.590563 -1.136351 18 1 0 -0.375418 1.720232 -0.700801 19 8 0 -1.695944 0.514020 0.215645 20 8 0 -1.989672 0.799012 1.448070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089177 0.000000 3 H 1.766394 1.090241 0.000000 4 H 1.769899 1.087602 1.767383 0.000000 5 C 2.157867 1.521083 2.158833 2.155598 0.000000 6 H 2.508050 2.148791 3.056476 2.467207 1.091926 7 C 2.746245 2.508480 2.758863 3.457682 1.531047 8 H 3.076746 2.729616 2.527743 3.727250 2.145046 9 H 2.451359 2.671194 3.017745 3.674704 2.132694 10 C 4.175696 3.933016 4.228160 4.768955 2.636467 11 H 4.727080 4.636293 4.805224 5.575727 3.527817 12 C 4.685111 4.542157 5.128756 5.189676 3.153134 13 H 4.431129 4.538836 5.230692 5.199981 3.367092 14 H 4.652338 4.358686 5.046512 4.802414 2.911032 15 H 5.757422 5.605753 6.138265 6.254648 4.189672 16 O 3.302015 2.339441 2.602012 2.571625 1.423834 17 O 4.417415 3.579195 3.995134 3.711569 2.331142 18 H 4.885639 4.076279 4.332159 4.395524 2.738864 19 O 5.086381 4.560588 4.679626 5.271879 3.201474 20 O 5.529306 4.981160 4.813030 5.771494 3.870268 6 7 8 9 10 6 H 0.000000 7 C 2.172828 0.000000 8 H 3.059406 1.091789 0.000000 9 H 2.518895 1.092886 1.749959 0.000000 10 C 2.882983 1.523530 2.131449 2.107944 0.000000 11 H 3.838381 2.133316 2.437483 2.364536 1.089582 12 C 2.834644 2.576899 3.481686 2.874213 1.513430 13 H 2.897112 2.796669 3.797073 2.672781 2.137315 14 H 2.378696 2.884619 3.822473 3.353548 2.160222 15 H 3.889546 3.503892 4.277416 3.801046 2.153347 16 O 2.039826 2.465024 2.694788 3.369566 3.185196 17 O 2.388865 3.116021 3.564584 4.054425 3.182197 18 H 2.972243 3.055654 3.361427 4.083577 2.798211 19 O 3.584606 2.457870 2.629755 3.360344 1.467218 20 O 4.511938 2.947185 2.607749 3.814495 2.307146 11 12 13 14 15 11 H 0.000000 12 C 2.152791 0.000000 13 H 2.530096 1.089577 0.000000 14 H 3.059802 1.087801 1.766041 0.000000 15 H 2.443802 1.088195 1.765179 1.769890 0.000000 16 O 4.153700 3.758734 4.295337 3.286434 4.637077 17 O 4.238644 3.325590 4.067984 2.589362 4.006137 18 H 3.764049 3.142645 4.053671 2.614181 3.651553 19 O 2.034441 2.385129 3.340518 2.634590 2.643416 20 O 2.404967 3.547125 4.392456 3.911281 3.739020 16 17 18 19 20 16 O 0.000000 17 O 1.419838 0.000000 18 H 1.885221 0.965217 0.000000 19 O 3.077602 2.775738 2.009629 0.000000 20 O 3.645479 3.658680 2.841145 1.298602 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 1 0 -2.878924 -1.662509 -0.608981 2 6 0 -2.708461 -0.587230 -0.577009 3 1 0 -2.707774 -0.210398 -1.600056 4 1 0 -3.528061 -0.118389 -0.037267 5 6 0 -1.383111 -0.279844 0.103179 6 1 0 -1.418568 -0.616489 1.141310 7 6 0 -0.227170 -0.949230 -0.645038 8 1 0 -0.206056 -0.565920 -1.667111 9 1 0 -0.455595 -2.015420 -0.718935 10 6 0 1.183391 -0.855665 -0.076967 11 1 0 1.843054 -1.461544 -0.697406 12 6 0 1.339386 -1.225451 1.382278 13 1 0 0.952942 -2.231552 1.542275 14 1 0 0.789201 -0.540228 2.023432 15 1 0 2.388299 -1.212311 1.671720 16 8 0 -1.290991 1.140968 0.113713 17 8 0 -0.453024 1.568255 1.177280 18 1 0 0.396458 1.702597 0.739131 19 8 0 1.703325 0.509539 -0.213404 20 8 0 1.990792 0.820824 -1.440934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0836766 1.1557594 1.0792303 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 512.5060835171 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 = 512.4931247541 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998380 -0.055573 -0.011096 0.004993 Ang= -6.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865191427 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000338751 -0.000167809 -0.000219784 2 6 -0.001026138 0.000995235 0.000051510 3 1 0.000017375 0.000081537 0.000167082 4 1 -0.000042127 0.000139631 -0.000214556 5 6 -0.001449401 -0.000234901 -0.001552660 6 1 -0.000004960 -0.000299120 -0.000468749 7 6 0.000307622 0.000200430 0.000414983 8 1 -0.000231810 0.000116404 0.000228234 9 1 -0.000089465 -0.000128185 -0.000210900 10 6 0.000617056 -0.000891021 0.000919272 11 1 0.000007424 -0.000091636 0.000299311 12 6 0.000037502 0.000762612 0.000322795 13 1 0.000093874 -0.000073884 0.000312532 14 1 0.000252635 0.000151200 -0.000056146 15 1 -0.000219169 0.000047098 0.000059947 16 8 0.000453544 0.001067802 0.002033861 17 8 0.002205733 -0.000723073 -0.002750531 18 1 0.000016515 -0.000342933 0.001688252 19 8 -0.000448391 0.000367271 -0.002728939 20 8 -0.000159066 -0.000976657 0.001704485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750531 RMS 0.000854818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003253708 RMS 0.000853702 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -2.86D-06 DEPred=-2.32D-04 R= 1.23D-02 Trust test= 1.23D-02 RLast= 1.39D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00289 0.00365 0.00477 0.00501 0.00558 Eigenvalues --- 0.01437 0.02656 0.03236 0.03806 0.04381 Eigenvalues --- 0.04658 0.05144 0.05368 0.05626 0.05639 Eigenvalues --- 0.05685 0.05814 0.07906 0.07969 0.09398 Eigenvalues --- 0.13327 0.15883 0.15999 0.16000 0.16000 Eigenvalues --- 0.16008 0.16038 0.16522 0.17427 0.18664 Eigenvalues --- 0.19663 0.20269 0.24872 0.26646 0.28940 Eigenvalues --- 0.29341 0.30050 0.30956 0.33762 0.33986 Eigenvalues --- 0.34047 0.34116 0.34141 0.34207 0.34293 Eigenvalues --- 0.34348 0.34405 0.34515 0.35194 0.38414 Eigenvalues --- 0.39419 0.48601 0.51884 0.60335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.30213176D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48994 0.51006 Iteration 1 RMS(Cart)= 0.01986662 RMS(Int)= 0.00010657 Iteration 2 RMS(Cart)= 0.00022235 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 0.00011 -0.00101 0.00145 0.00044 2.05868 R2 2.06026 0.00019 -0.00116 0.00160 0.00044 2.06070 R3 2.05527 0.00013 -0.00120 0.00157 0.00037 2.05564 R4 2.87443 -0.00153 -0.00404 0.00135 -0.00268 2.87175 R5 2.06344 0.00053 -0.00118 0.00199 0.00081 2.06426 R6 2.89326 0.00070 -0.00392 0.00302 -0.00090 2.89236 R7 2.69066 -0.00014 -0.00095 0.00122 0.00028 2.69093 R8 2.06318 0.00026 -0.00099 0.00156 0.00057 2.06376 R9 2.06525 0.00010 -0.00092 0.00138 0.00046 2.06571 R10 2.87905 -0.00053 -0.00461 0.00247 -0.00214 2.87692 R11 2.05901 0.00021 -0.00151 0.00186 0.00035 2.05936 R12 2.85997 -0.00083 -0.00398 0.00207 -0.00191 2.85806 R13 2.77264 -0.00047 -0.00041 0.00089 0.00048 2.77312 R14 2.05900 0.00005 -0.00105 0.00138 0.00033 2.05934 R15 2.05565 0.00026 -0.00091 0.00157 0.00066 2.05630 R16 2.05639 0.00020 -0.00116 0.00167 0.00051 2.05690 R17 2.68310 -0.00085 0.00084 0.00053 0.00137 2.68448 R18 1.82400 0.00070 -0.00148 0.00285 0.00137 1.82536 R19 2.45400 0.00144 0.00039 0.00256 0.00295 2.45695 A1 1.88997 0.00023 0.00093 0.00005 0.00098 1.89095 A2 1.89885 0.00033 0.00089 -0.00008 0.00081 1.89966 A3 1.92730 -0.00058 -0.00142 -0.00090 -0.00232 1.92498 A4 1.89353 0.00010 0.00120 -0.00037 0.00083 1.89436 A5 1.92753 0.00018 -0.00010 0.00115 0.00105 1.92858 A6 1.92579 -0.00023 -0.00140 0.00014 -0.00126 1.92453 A7 1.91192 0.00069 0.00080 -0.00020 0.00060 1.91252 A8 1.92939 -0.00155 -0.00315 0.00005 -0.00310 1.92630 A9 1.83520 -0.00159 -0.00390 -0.00201 -0.00590 1.82930 A10 1.93301 0.00003 0.00194 -0.00006 0.00188 1.93489 A11 1.87834 -0.00035 0.00131 0.00095 0.00226 1.88060 A12 1.97257 0.00271 0.00279 0.00117 0.00397 1.97653 A13 1.89504 -0.00011 0.00261 0.00124 0.00385 1.89889 A14 1.87734 -0.00097 -0.00282 -0.00005 -0.00287 1.87448 A15 2.08283 0.00212 0.00048 -0.00086 -0.00037 2.08246 A16 1.85798 0.00037 0.00114 -0.00009 0.00105 1.85903 A17 1.88556 -0.00080 0.00093 0.00024 0.00117 1.88673 A18 1.85317 -0.00075 -0.00240 -0.00047 -0.00287 1.85030 A19 1.89027 -0.00020 0.00048 0.00003 0.00051 1.89078 A20 2.02633 -0.00047 -0.00058 -0.00041 -0.00099 2.02533 A21 1.92897 0.00099 -0.00077 0.00141 0.00064 1.92960 A22 1.92919 0.00052 0.00313 -0.00006 0.00307 1.93227 A23 1.82338 -0.00040 -0.00141 0.00123 -0.00018 1.82320 A24 1.85509 -0.00042 -0.00098 -0.00201 -0.00299 1.85210 A25 1.90778 -0.00046 -0.00130 -0.00066 -0.00196 1.90582 A26 1.94149 -0.00004 -0.00076 0.00066 -0.00009 1.94139 A27 1.93143 -0.00006 -0.00118 0.00075 -0.00043 1.93100 A28 1.89201 0.00020 0.00088 -0.00040 0.00049 1.89250 A29 1.89016 0.00024 0.00101 -0.00020 0.00081 1.89097 A30 1.89984 0.00014 0.00144 -0.00020 0.00124 1.90108 A31 1.92200 -0.00225 -0.00648 -0.00257 -0.00905 1.91295 A32 1.79391 -0.00287 -0.00962 -0.00416 -0.01378 1.78013 A33 1.97076 -0.00325 -0.00838 -0.00113 -0.00951 1.96126 D1 -1.10290 -0.00009 0.00007 -0.00075 -0.00068 -1.10358 D2 1.03194 -0.00061 0.00097 -0.00093 0.00004 1.03198 D3 -3.11697 0.00082 0.00021 -0.00072 -0.00050 -3.11748 D4 3.09036 -0.00011 -0.00012 -0.00097 -0.00109 3.08928 D5 -1.05798 -0.00063 0.00078 -0.00115 -0.00037 -1.05835 D6 1.07628 0.00080 0.00003 -0.00094 -0.00091 1.07537 D7 0.99698 -0.00020 -0.00064 -0.00134 -0.00198 0.99500 D8 3.13182 -0.00072 0.00026 -0.00152 -0.00126 3.13056 D9 -1.01710 0.00071 -0.00049 -0.00131 -0.00180 -1.01890 D10 1.04871 -0.00055 0.00389 0.01655 0.02044 1.06915 D11 -0.95534 -0.00042 0.00271 0.01605 0.01876 -0.93658 D12 -3.06499 -0.00009 0.00796 0.01732 0.02528 -3.03970 D13 -3.11204 -0.00070 0.00407 0.01629 0.02036 -3.09167 D14 1.16710 -0.00058 0.00289 0.01579 0.01868 1.18579 D15 -0.94255 -0.00024 0.00815 0.01707 0.02521 -0.91734 D16 -1.00288 0.00075 0.00914 0.01829 0.02743 -0.97545 D17 -3.00692 0.00088 0.00796 0.01779 0.02575 -2.98117 D18 1.16661 0.00121 0.01322 0.01906 0.03228 1.19889 D19 2.70189 -0.00066 -0.01473 -0.00187 -0.01659 2.68529 D20 0.66472 -0.00051 -0.01433 -0.00109 -0.01542 0.64930 D21 -1.47521 -0.00206 -0.01957 -0.00245 -0.02201 -1.49723 D22 3.05605 -0.00066 -0.01716 -0.00139 -0.01855 3.03750 D23 0.87451 -0.00084 -0.02133 -0.00103 -0.02236 0.85216 D24 -1.23948 -0.00073 -0.01898 0.00083 -0.01815 -1.25763 D25 -1.05307 0.00012 -0.01230 -0.00013 -0.01243 -1.06550 D26 3.04857 -0.00006 -0.01647 0.00023 -0.01623 3.03234 D27 0.93459 0.00005 -0.01412 0.00209 -0.01202 0.92256 D28 0.93430 -0.00019 -0.01173 -0.00035 -0.01208 0.92223 D29 -1.24724 -0.00037 -0.01590 0.00001 -0.01588 -1.26312 D30 2.92196 -0.00026 -0.01355 0.00188 -0.01167 2.91028 D31 0.97472 -0.00027 0.00633 -0.00079 0.00553 0.98025 D32 -1.11400 -0.00020 0.00654 -0.00029 0.00625 -1.10775 D33 3.05494 -0.00030 0.00603 -0.00099 0.00503 3.05997 D34 -1.18679 -0.00007 0.00349 -0.00046 0.00302 -1.18377 D35 3.00767 0.00001 0.00370 0.00004 0.00375 3.01141 D36 0.89342 -0.00010 0.00319 -0.00066 0.00253 0.89595 D37 3.12770 0.00037 0.00418 -0.00081 0.00337 3.13107 D38 1.03898 0.00045 0.00439 -0.00030 0.00409 1.04307 D39 -1.07527 0.00034 0.00388 -0.00101 0.00287 -1.07240 D40 -1.25331 -0.00025 -0.01586 -0.00165 -0.01752 -1.27083 D41 0.77636 -0.00024 -0.01643 -0.00028 -0.01672 0.75965 D42 2.81710 -0.00002 -0.01397 -0.00066 -0.01464 2.80246 D43 1.69820 0.00006 0.01057 -0.00584 0.00473 1.70293 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.081387 0.001800 NO RMS Displacement 0.019897 0.001200 NO Predicted change in Energy=-1.470298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.852682 -1.704476 0.575547 2 6 0 2.700796 -0.625718 0.570887 3 1 0 2.707278 -0.273771 1.602984 4 1 0 3.526719 -0.156928 0.040421 5 6 0 1.381379 -0.282124 -0.100278 6 1 0 1.411146 -0.593315 -1.146947 7 6 0 0.218925 -0.953404 0.635072 8 1 0 0.189631 -0.580934 1.661265 9 1 0 0.445064 -2.021012 0.698345 10 6 0 -1.185591 -0.855191 0.055946 11 1 0 -1.848255 -1.478111 0.656312 12 6 0 -1.323064 -1.188796 -1.412803 13 1 0 -0.932105 -2.190296 -1.590880 14 1 0 -0.765776 -0.487103 -2.030157 15 1 0 -2.368846 -1.170714 -1.714076 16 8 0 1.318050 1.140164 -0.071869 17 8 0 0.503933 1.602440 -1.140286 18 1 0 -0.344924 1.740695 -0.700547 19 8 0 -1.715240 0.503938 0.216309 20 8 0 -2.032740 0.769085 1.448914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089409 0.000000 3 H 1.767395 1.090474 0.000000 4 H 1.770760 1.087799 1.768258 0.000000 5 C 2.155124 1.519664 2.158513 2.153590 0.000000 6 H 2.505932 2.148302 3.056827 2.464939 1.092357 7 C 2.739403 2.504233 2.755114 3.453908 1.530573 8 H 3.087552 2.738044 2.536985 3.734042 2.147693 9 H 2.431440 2.655450 2.998138 3.661184 2.130309 10 C 4.159197 3.927063 4.229161 4.763788 2.634795 11 H 4.707077 4.629010 4.806194 5.569128 3.526096 12 C 4.653636 4.521453 5.116239 5.166915 3.139872 13 H 4.387943 4.507673 5.207586 5.164963 3.348915 14 H 4.622221 4.336100 5.030638 4.777218 2.894257 15 H 5.726398 5.587427 6.129798 6.234076 4.178292 16 O 3.296396 2.333123 2.595054 2.563840 1.423981 17 O 4.404135 3.566372 3.987535 3.691434 2.324460 18 H 4.870555 4.061141 4.322067 4.374885 2.726214 19 O 5.086459 4.572004 4.699614 5.286380 3.210478 20 O 5.545144 5.012262 4.855827 5.809383 3.893744 6 7 8 9 10 6 H 0.000000 7 C 2.174085 0.000000 8 H 3.062402 1.092092 0.000000 9 H 2.525220 1.093128 1.751081 0.000000 10 C 2.873773 1.522398 2.131549 2.104958 0.000000 11 H 3.828616 2.132839 2.442915 2.357079 1.089767 12 C 2.810904 2.574283 3.479603 2.876771 1.512421 13 H 2.870235 2.794572 3.797998 2.676902 2.135134 14 H 2.351664 2.879325 3.814210 3.356148 2.159527 15 H 3.865664 3.501753 4.276280 3.802745 2.152353 16 O 2.041913 2.467968 2.690587 3.368733 3.204059 17 O 2.375799 3.124974 3.565753 4.063672 3.213318 18 H 2.954768 3.059407 3.354677 4.090405 2.831541 19 O 3.582837 2.457683 2.625524 3.357774 1.467473 20 O 4.522718 2.949458 2.608941 3.806246 2.301368 11 12 13 14 15 11 H 0.000000 12 C 2.154244 0.000000 13 H 2.529113 1.089754 0.000000 14 H 3.061204 1.088149 1.766776 0.000000 15 H 2.446272 1.088463 1.766055 1.771176 0.000000 16 O 4.172660 3.767976 4.296808 3.290169 4.650827 17 O 4.272042 3.347115 4.080452 2.601964 4.033915 18 H 3.802864 3.169540 4.073102 2.628319 3.687791 19 O 2.034653 2.381839 3.337384 2.632537 2.637810 20 O 2.390009 3.539260 4.382885 3.909877 3.725626 16 17 18 19 20 16 O 0.000000 17 O 1.420563 0.000000 18 H 1.876527 0.965941 0.000000 19 O 3.112664 2.823435 2.061057 0.000000 20 O 3.698415 3.719293 2.900505 1.300163 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 1 0 -2.844501 -1.710546 -0.571802 2 6 0 -2.694291 -0.631549 -0.575331 3 1 0 -2.696744 -0.288094 -1.610302 4 1 0 -3.523271 -0.159719 -0.052384 5 6 0 -1.378386 -0.280389 0.098806 6 1 0 -1.412308 -0.583028 1.147855 7 6 0 -0.211661 -0.955856 -0.625867 8 1 0 -0.178395 -0.591773 -1.654946 9 1 0 -0.435881 -2.024300 -0.681369 10 6 0 1.190125 -0.850690 -0.041374 11 1 0 1.856395 -1.477475 -0.633674 12 6 0 1.321607 -1.172016 1.430658 13 1 0 0.931400 -2.172634 1.615226 14 1 0 0.760516 -0.466157 2.039762 15 1 0 2.366016 -1.149822 1.736385 16 8 0 -1.317112 1.141715 0.058999 17 8 0 -0.508442 1.614019 1.127166 18 1 0 0.342140 1.749993 0.690057 19 8 0 1.718395 0.507907 -0.210553 20 8 0 2.040942 0.763428 -1.443881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865679 1.1463175 1.0702211 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.7413979548 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.7284471821 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.016766 0.006670 -0.002890 Ang= 2.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865325303 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028214 -0.000017622 0.000004421 2 6 -0.000061505 -0.000077920 0.000035365 3 1 0.000003824 -0.000002475 -0.000000366 4 1 -0.000029545 0.000022894 -0.000001834 5 6 0.000232522 -0.000030944 -0.000017704 6 1 -0.000004741 0.000036461 0.000063980 7 6 0.000012153 -0.000017636 0.000049419 8 1 0.000012936 0.000030194 -0.000022776 9 1 -0.000043004 0.000033730 -0.000038351 10 6 -0.000062069 0.000093290 0.000135161 11 1 0.000010931 0.000012492 -0.000007623 12 6 0.000006617 0.000033246 0.000026340 13 1 0.000028513 0.000000780 -0.000008734 14 1 0.000008343 0.000078121 -0.000011882 15 1 0.000021809 0.000021285 0.000016332 16 8 0.000041668 -0.000208514 0.000076476 17 8 -0.000275548 -0.000043474 0.000011437 18 1 -0.000159082 0.000137242 -0.000148839 19 8 0.000302419 -0.000094864 -0.000555009 20 8 -0.000074454 -0.000006286 0.000394187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555009 RMS 0.000121762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587885 RMS 0.000137714 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.34D-04 DEPred=-1.47D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4090D-02 3.0094D-01 Trust test= 9.11D-01 RLast= 1.00D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00320 0.00365 0.00477 0.00533 0.00559 Eigenvalues --- 0.01395 0.02747 0.03278 0.03817 0.04403 Eigenvalues --- 0.04664 0.05208 0.05427 0.05638 0.05645 Eigenvalues --- 0.05757 0.05831 0.07933 0.08008 0.09386 Eigenvalues --- 0.13389 0.15884 0.15988 0.16000 0.16000 Eigenvalues --- 0.16012 0.16038 0.16748 0.17389 0.19352 Eigenvalues --- 0.19673 0.20161 0.24561 0.26735 0.29017 Eigenvalues --- 0.29391 0.30076 0.31262 0.33768 0.33961 Eigenvalues --- 0.34000 0.34116 0.34136 0.34197 0.34274 Eigenvalues --- 0.34342 0.34393 0.34477 0.35432 0.38689 Eigenvalues --- 0.39739 0.50299 0.52194 0.59398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.67153971D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71759 0.14297 0.13944 Iteration 1 RMS(Cart)= 0.00838242 RMS(Int)= 0.00006358 Iteration 2 RMS(Cart)= 0.00006991 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00002 -0.00040 0.00054 0.00014 2.05883 R2 2.06070 0.00000 -0.00044 0.00054 0.00009 2.06079 R3 2.05564 -0.00001 -0.00043 0.00050 0.00007 2.05571 R4 2.87175 -0.00002 -0.00035 0.00009 -0.00026 2.87149 R5 2.06426 -0.00007 -0.00055 0.00055 -0.00001 2.06425 R6 2.89236 -0.00026 -0.00082 0.00044 -0.00037 2.89199 R7 2.69093 -0.00010 -0.00034 0.00042 0.00008 2.69101 R8 2.06376 -0.00001 -0.00043 0.00052 0.00009 2.06384 R9 2.06571 -0.00004 -0.00038 0.00037 -0.00001 2.06570 R10 2.87692 -0.00021 -0.00066 0.00018 -0.00048 2.87644 R11 2.05936 -0.00002 -0.00051 0.00056 0.00005 2.05941 R12 2.85806 -0.00006 -0.00055 0.00040 -0.00015 2.85791 R13 2.77312 -0.00019 -0.00025 -0.00008 -0.00032 2.77280 R14 2.05934 0.00001 -0.00038 0.00048 0.00010 2.05944 R15 2.05630 0.00006 -0.00043 0.00064 0.00020 2.05651 R16 2.05690 -0.00002 -0.00046 0.00052 0.00006 2.05695 R17 2.68448 0.00038 -0.00016 0.00104 0.00088 2.68536 R18 1.82536 0.00009 -0.00079 0.00118 0.00039 1.82576 R19 2.45695 0.00039 -0.00073 0.00154 0.00082 2.45777 A1 1.89095 -0.00001 -0.00002 0.00013 0.00011 1.89106 A2 1.89966 0.00001 0.00002 0.00009 0.00010 1.89977 A3 1.92498 0.00005 0.00027 -0.00023 0.00003 1.92502 A4 1.89436 0.00001 0.00009 -0.00009 0.00000 1.89436 A5 1.92858 0.00001 -0.00032 0.00048 0.00015 1.92873 A6 1.92453 -0.00005 -0.00003 -0.00037 -0.00040 1.92413 A7 1.91252 -0.00005 0.00005 0.00039 0.00044 1.91296 A8 1.92630 0.00011 0.00001 0.00000 0.00001 1.92631 A9 1.82930 0.00028 0.00060 -0.00018 0.00042 1.82972 A10 1.93489 0.00004 0.00000 0.00005 0.00006 1.93494 A11 1.88060 0.00000 -0.00028 0.00010 -0.00018 1.88042 A12 1.97653 -0.00037 -0.00036 -0.00035 -0.00070 1.97583 A13 1.89889 0.00017 -0.00037 0.00061 0.00023 1.89912 A14 1.87448 0.00017 0.00004 0.00049 0.00053 1.87501 A15 2.08246 -0.00059 0.00024 -0.00168 -0.00144 2.08102 A16 1.85903 -0.00006 0.00002 0.00059 0.00061 1.85964 A17 1.88673 0.00014 -0.00008 0.00003 -0.00005 1.88668 A18 1.85030 0.00021 0.00015 0.00019 0.00034 1.85064 A19 1.89078 0.00003 -0.00001 0.00060 0.00058 1.89136 A20 2.02533 0.00000 0.00012 -0.00039 -0.00027 2.02506 A21 1.92960 -0.00010 -0.00039 -0.00036 -0.00074 1.92886 A22 1.93227 0.00004 -0.00001 0.00084 0.00083 1.93310 A23 1.82320 0.00006 -0.00033 0.00086 0.00053 1.82373 A24 1.85210 -0.00003 0.00058 -0.00145 -0.00088 1.85122 A25 1.90582 0.00002 0.00020 -0.00025 -0.00006 1.90577 A26 1.94139 -0.00005 -0.00018 0.00005 -0.00014 1.94126 A27 1.93100 -0.00002 -0.00020 0.00008 -0.00012 1.93088 A28 1.89250 0.00002 0.00010 -0.00002 0.00009 1.89259 A29 1.89097 0.00002 0.00005 0.00019 0.00024 1.89121 A30 1.90108 0.00001 0.00004 -0.00005 0.00000 1.90108 A31 1.91295 -0.00009 0.00078 -0.00095 -0.00017 1.91278 A32 1.78013 0.00043 0.00126 -0.00044 0.00082 1.78096 A33 1.96126 -0.00022 0.00039 -0.00170 -0.00131 1.95995 D1 -1.10358 0.00002 0.00021 0.00074 0.00095 -1.10263 D2 1.03198 0.00011 0.00025 0.00107 0.00132 1.03330 D3 -3.11748 -0.00010 0.00020 0.00054 0.00074 -3.11674 D4 3.08928 0.00001 0.00028 0.00042 0.00069 3.08997 D5 -1.05835 0.00009 0.00032 0.00075 0.00106 -1.05729 D6 1.07537 -0.00012 0.00026 0.00022 0.00048 1.07586 D7 0.99500 0.00003 0.00039 0.00046 0.00085 0.99585 D8 3.13056 0.00011 0.00043 0.00079 0.00122 3.13178 D9 -1.01890 -0.00010 0.00037 0.00027 0.00064 -1.01827 D10 1.06915 0.00007 -0.00471 -0.00461 -0.00932 1.05983 D11 -0.93658 -0.00004 -0.00456 -0.00586 -0.01042 -0.94700 D12 -3.03970 -0.00005 -0.00496 -0.00536 -0.01032 -3.05003 D13 -3.09167 0.00011 -0.00464 -0.00408 -0.00871 -3.10039 D14 1.18579 0.00000 -0.00449 -0.00533 -0.00982 1.17597 D15 -0.91734 -0.00001 -0.00489 -0.00483 -0.00972 -0.92706 D16 -0.97545 -0.00013 -0.00525 -0.00416 -0.00940 -0.98485 D17 -2.98117 -0.00023 -0.00510 -0.00541 -0.01051 -2.99168 D18 1.19889 -0.00025 -0.00550 -0.00491 -0.01041 1.18848 D19 2.68529 0.00009 0.00066 0.00191 0.00257 2.68786 D20 0.64930 0.00000 0.00044 0.00151 0.00194 0.65124 D21 -1.49723 0.00020 0.00087 0.00160 0.00247 -1.49476 D22 3.03750 0.00004 0.00055 -0.00274 -0.00219 3.03531 D23 0.85216 -0.00004 0.00048 -0.00407 -0.00359 0.84857 D24 -1.25763 0.00007 -0.00006 -0.00157 -0.00163 -1.25926 D25 -1.06550 -0.00006 0.00015 -0.00320 -0.00305 -1.06855 D26 3.03234 -0.00014 0.00008 -0.00453 -0.00445 3.02789 D27 0.92256 -0.00003 -0.00046 -0.00203 -0.00249 0.92007 D28 0.92223 0.00003 0.00020 -0.00241 -0.00221 0.92002 D29 -1.26312 -0.00004 0.00014 -0.00375 -0.00361 -1.26673 D30 2.91028 0.00007 -0.00041 -0.00124 -0.00165 2.90863 D31 0.98025 0.00006 0.00017 -0.00030 -0.00013 0.98012 D32 -1.10775 0.00005 0.00002 -0.00014 -0.00012 -1.10787 D33 3.05997 0.00008 0.00023 -0.00017 0.00006 3.06003 D34 -1.18377 -0.00002 0.00010 -0.00151 -0.00141 -1.18518 D35 3.01141 -0.00002 -0.00005 -0.00136 -0.00140 3.01001 D36 0.89595 0.00001 0.00016 -0.00138 -0.00122 0.89472 D37 3.13107 -0.00009 0.00019 -0.00215 -0.00195 3.12911 D38 1.04307 -0.00009 0.00005 -0.00199 -0.00194 1.04112 D39 -1.07240 -0.00006 0.00025 -0.00202 -0.00177 -1.07417 D40 -1.27083 -0.00004 0.00061 -0.00311 -0.00250 -1.27333 D41 0.75965 -0.00001 0.00023 -0.00212 -0.00189 0.75776 D42 2.80246 0.00004 0.00031 -0.00141 -0.00109 2.80137 D43 1.70293 0.00010 0.00155 0.02450 0.02605 1.72898 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.028928 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-7.763748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.856735 -1.700829 0.585398 2 6 0 2.700571 -0.622646 0.574930 3 1 0 2.703082 -0.265363 1.605262 4 1 0 3.525856 -0.153138 0.044034 5 6 0 1.381780 -0.287640 -0.101480 6 1 0 1.414850 -0.604625 -1.146308 7 6 0 0.219918 -0.958223 0.635027 8 1 0 0.192510 -0.586827 1.661711 9 1 0 0.443916 -2.026399 0.696197 10 6 0 -1.184626 -0.855587 0.057400 11 1 0 -1.848320 -1.479715 0.655415 12 6 0 -1.322933 -1.181398 -1.412938 13 1 0 -0.932823 -2.182326 -1.596340 14 1 0 -0.765208 -0.476810 -2.026781 15 1 0 -2.368864 -1.160681 -1.713633 16 8 0 1.312715 1.134567 -0.081511 17 8 0 0.496476 1.587132 -1.153082 18 1 0 -0.346876 1.748036 -0.710014 19 8 0 -1.710792 0.504044 0.223312 20 8 0 -2.028903 0.762857 1.457560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089484 0.000000 3 H 1.767568 1.090524 0.000000 4 H 1.770917 1.087835 1.768328 0.000000 5 C 2.155085 1.519529 2.158542 2.153213 0.000000 6 H 2.505893 2.148502 3.057087 2.465178 1.092354 7 C 2.739841 2.503969 2.754545 3.453500 1.530375 8 H 3.081809 2.733632 2.531699 3.730437 2.147724 9 H 2.437205 2.660398 3.005242 3.665076 2.130530 10 C 4.162428 3.926430 4.225934 4.762589 2.633296 11 H 4.710768 4.629628 4.805427 5.569144 3.525263 12 C 4.661843 4.522434 5.114436 5.166318 3.135953 13 H 4.399155 4.510939 5.210069 5.166068 3.343924 14 H 4.630353 4.336103 5.026478 4.775591 2.890005 15 H 5.734473 5.588038 6.127095 6.233159 4.174754 16 O 3.296700 2.333421 2.595791 2.563579 1.424023 17 O 4.404977 3.567517 3.988648 3.693070 2.324737 18 H 4.882200 4.069170 4.326260 4.379623 2.739077 19 O 5.084769 4.566529 4.688717 5.280769 3.208779 20 O 5.540747 5.006654 4.844661 5.804520 3.894472 6 7 8 9 10 6 H 0.000000 7 C 2.173948 0.000000 8 H 3.062580 1.092138 0.000000 9 H 2.521701 1.093122 1.751510 0.000000 10 C 2.875616 1.522146 2.131325 2.104996 0.000000 11 H 3.828873 2.133068 2.444355 2.356878 1.089793 12 C 2.810554 2.573783 3.479016 2.878235 1.512342 13 H 2.864130 2.793965 3.798275 2.678703 2.135064 14 H 2.354617 2.878794 3.812388 3.358246 2.159443 15 H 3.866206 3.501283 4.275849 3.803745 2.152222 16 O 2.041815 2.467266 2.693859 3.369175 3.196360 17 O 2.376395 3.122923 3.569531 4.059581 3.202850 18 H 2.971370 3.074772 3.371587 4.104770 2.840704 19 O 3.588125 2.456700 2.623271 3.357012 1.467302 20 O 4.528749 2.948876 2.607297 3.804531 2.300568 11 12 13 14 15 11 H 0.000000 12 C 2.154788 0.000000 13 H 2.530257 1.089808 0.000000 14 H 3.061556 1.088257 1.766963 0.000000 15 H 2.446453 1.088494 1.766276 1.771286 0.000000 16 O 4.167694 3.752736 4.282397 3.270837 4.635300 17 O 4.263131 3.323031 4.055637 2.571975 4.009348 18 H 3.812756 3.166760 4.071444 2.618935 3.681891 19 O 2.034927 2.380854 3.336609 2.630424 2.637446 20 O 2.388551 3.538118 4.381986 3.908240 3.724518 16 17 18 19 20 16 O 0.000000 17 O 1.421030 0.000000 18 H 1.877658 0.966148 0.000000 19 O 3.103558 2.817725 2.068546 0.000000 20 O 3.697745 3.724571 2.915163 1.300595 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 1 0 -2.851248 -1.708637 -0.557064 2 6 0 -2.694722 -0.630571 -0.572877 3 1 0 -2.691124 -0.299381 -1.611887 4 1 0 -3.522884 -0.147621 -0.058785 5 6 0 -1.379740 -0.278945 0.102511 6 1 0 -1.418988 -0.569475 1.154789 7 6 0 -0.213895 -0.968173 -0.610102 8 1 0 -0.180393 -0.622789 -1.645647 9 1 0 -0.437957 -2.037496 -0.645620 10 6 0 1.187319 -0.851354 -0.027108 11 1 0 1.854220 -1.490527 -0.605336 12 6 0 1.316977 -1.140022 1.451755 13 1 0 0.925416 -2.135911 1.658068 14 1 0 0.755983 -0.420043 2.044393 15 1 0 2.361157 -1.111990 1.757894 16 8 0 -1.309999 1.142289 0.047092 17 8 0 -0.499804 1.621527 1.111629 18 1 0 0.346164 1.770998 0.669545 19 8 0 1.714974 0.503530 -0.224192 20 8 0 2.040332 0.731061 -1.462706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0883038 1.1460073 1.0746724 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9735305997 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9605788067 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007889 -0.000125 0.001026 Ang= 0.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865323510 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005211 0.000036881 0.000001848 2 6 0.000020101 0.000011312 -0.000033525 3 1 -0.000005782 -0.000015744 -0.000043113 4 1 0.000001791 -0.000020120 0.000022494 5 6 -0.000080568 0.000031598 0.000050662 6 1 0.000007093 -0.000009240 0.000071466 7 6 0.000025331 -0.000076870 0.000005470 8 1 0.000004979 -0.000015936 -0.000046446 9 1 0.000022591 0.000034149 0.000005526 10 6 -0.000019056 0.000308930 -0.000158149 11 1 0.000013829 0.000048325 -0.000046511 12 6 -0.000012269 -0.000160631 -0.000113293 13 1 -0.000020646 -0.000004575 -0.000035132 14 1 -0.000097091 -0.000086812 0.000088791 15 1 0.000025564 -0.000026054 0.000024593 16 8 0.000063522 0.000013522 0.000025150 17 8 -0.000121264 0.000254294 0.000091592 18 1 0.000219173 -0.000252335 -0.000079282 19 8 -0.000039681 -0.000162047 0.000181106 20 8 -0.000002405 0.000091354 -0.000013248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308930 RMS 0.000091710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356288 RMS 0.000086293 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= 1.79D-06 DEPred=-7.76D-06 R=-2.31D-01 Trust test=-2.31D-01 RLast= 4.12D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00321 0.00364 0.00471 0.00552 0.00988 Eigenvalues --- 0.01752 0.02856 0.03310 0.03964 0.04422 Eigenvalues --- 0.04650 0.05288 0.05513 0.05644 0.05646 Eigenvalues --- 0.05811 0.05839 0.07939 0.08027 0.09373 Eigenvalues --- 0.13388 0.15874 0.15980 0.16000 0.16003 Eigenvalues --- 0.16039 0.16052 0.17067 0.17382 0.19333 Eigenvalues --- 0.19652 0.20484 0.24677 0.26683 0.29139 Eigenvalues --- 0.29306 0.30068 0.31486 0.33501 0.33773 Eigenvalues --- 0.33991 0.34116 0.34140 0.34181 0.34235 Eigenvalues --- 0.34314 0.34373 0.34531 0.36061 0.38741 Eigenvalues --- 0.39885 0.52046 0.52298 0.58280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.09892453D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40748 0.49562 0.06302 0.03388 Iteration 1 RMS(Cart)= 0.00443140 RMS(Int)= 0.00003227 Iteration 2 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 -0.00004 -0.00019 0.00012 -0.00008 2.05875 R2 2.06079 -0.00005 -0.00018 0.00008 -0.00010 2.06070 R3 2.05571 -0.00002 -0.00016 0.00009 -0.00007 2.05564 R4 2.87149 -0.00002 0.00014 -0.00023 -0.00009 2.87140 R5 2.06425 -0.00007 -0.00015 0.00001 -0.00014 2.06411 R6 2.89199 0.00004 0.00005 -0.00005 0.00000 2.89199 R7 2.69101 0.00001 -0.00014 0.00010 -0.00004 2.69097 R8 2.06384 -0.00005 -0.00017 0.00007 -0.00010 2.06374 R9 2.06570 -0.00003 -0.00010 0.00000 -0.00010 2.06561 R10 2.87644 0.00017 0.00018 -0.00004 0.00014 2.87658 R11 2.05941 -0.00006 -0.00016 0.00004 -0.00012 2.05929 R12 2.85791 0.00011 0.00001 0.00008 0.00009 2.85800 R13 2.77280 -0.00003 0.00012 -0.00030 -0.00018 2.77262 R14 2.05944 0.00000 -0.00016 0.00013 -0.00004 2.05940 R15 2.05651 -0.00016 -0.00025 0.00004 -0.00021 2.05630 R16 2.05695 -0.00003 -0.00016 0.00007 -0.00009 2.05686 R17 2.68536 -0.00007 -0.00060 0.00052 -0.00008 2.68528 R18 1.82576 -0.00027 -0.00046 0.00020 -0.00026 1.82549 R19 2.45777 0.00001 -0.00074 0.00070 -0.00004 2.45772 A1 1.89106 0.00000 -0.00010 0.00007 -0.00003 1.89104 A2 1.89977 -0.00001 -0.00008 0.00007 -0.00001 1.89975 A3 1.92502 0.00000 0.00011 -0.00006 0.00005 1.92506 A4 1.89436 -0.00001 0.00000 -0.00001 -0.00001 1.89434 A5 1.92873 -0.00001 -0.00020 0.00013 -0.00007 1.92866 A6 1.92413 0.00004 0.00026 -0.00019 0.00007 1.92420 A7 1.91296 -0.00002 -0.00027 0.00009 -0.00017 1.91279 A8 1.92631 0.00000 0.00008 -0.00029 -0.00021 1.92610 A9 1.82972 -0.00005 0.00007 -0.00012 -0.00005 1.82966 A10 1.93494 0.00001 -0.00009 0.00022 0.00014 1.93508 A11 1.88042 0.00004 -0.00002 0.00028 0.00026 1.88067 A12 1.97583 0.00002 0.00022 -0.00019 0.00003 1.97586 A13 1.89912 -0.00016 -0.00034 -0.00012 -0.00046 1.89866 A14 1.87501 -0.00007 -0.00022 0.00027 0.00004 1.87505 A15 2.08102 0.00036 0.00092 -0.00023 0.00070 2.08171 A16 1.85964 0.00005 -0.00039 0.00029 -0.00009 1.85954 A17 1.88668 -0.00008 -0.00002 -0.00017 -0.00019 1.88649 A18 1.85064 -0.00011 -0.00008 0.00003 -0.00005 1.85059 A19 1.89136 -0.00004 -0.00036 -0.00008 -0.00044 1.89092 A20 2.02506 0.00012 0.00022 0.00024 0.00046 2.02552 A21 1.92886 -0.00006 0.00033 -0.00012 0.00021 1.92907 A22 1.93310 -0.00012 -0.00058 -0.00005 -0.00063 1.93246 A23 1.82373 -0.00001 -0.00039 0.00007 -0.00032 1.82341 A24 1.85122 0.00009 0.00074 -0.00008 0.00067 1.85189 A25 1.90577 0.00006 0.00014 0.00007 0.00021 1.90598 A26 1.94126 -0.00001 0.00004 -0.00008 -0.00004 1.94121 A27 1.93088 -0.00003 0.00003 -0.00016 -0.00012 1.93076 A28 1.89259 -0.00001 -0.00004 0.00010 0.00006 1.89265 A29 1.89121 -0.00003 -0.00015 0.00008 -0.00007 1.89114 A30 1.90108 0.00001 -0.00002 -0.00001 -0.00003 1.90105 A31 1.91278 0.00001 0.00055 -0.00019 0.00036 1.91313 A32 1.78096 -0.00017 0.00021 -0.00002 0.00019 1.78115 A33 1.95995 0.00022 0.00114 -0.00077 0.00037 1.96032 D1 -1.10263 0.00000 -0.00049 0.00068 0.00019 -1.10244 D2 1.03330 0.00000 -0.00072 0.00083 0.00011 1.03341 D3 -3.11674 -0.00001 -0.00038 0.00038 0.00000 -3.11674 D4 3.08997 0.00001 -0.00031 0.00055 0.00023 3.09020 D5 -1.05729 0.00001 -0.00054 0.00070 0.00016 -1.05713 D6 1.07586 0.00000 -0.00020 0.00024 0.00005 1.07590 D7 0.99585 0.00000 -0.00035 0.00060 0.00025 0.99609 D8 3.13178 0.00000 -0.00058 0.00075 0.00017 3.13195 D9 -1.01827 -0.00001 -0.00024 0.00030 0.00006 -1.01821 D10 1.05983 -0.00001 0.00380 -0.00112 0.00268 1.06251 D11 -0.94700 0.00005 0.00454 -0.00154 0.00300 -0.94400 D12 -3.05003 0.00001 0.00420 -0.00165 0.00255 -3.04748 D13 -3.10039 -0.00003 0.00346 -0.00105 0.00241 -3.09798 D14 1.17597 0.00003 0.00420 -0.00147 0.00273 1.17870 D15 -0.92706 -0.00001 0.00386 -0.00158 0.00228 -0.92478 D16 -0.98485 0.00004 0.00352 -0.00066 0.00286 -0.98199 D17 -2.99168 0.00011 0.00426 -0.00108 0.00318 -2.98850 D18 1.18848 0.00007 0.00392 -0.00118 0.00274 1.19121 D19 2.68786 -0.00005 -0.00089 -0.00107 -0.00197 2.68589 D20 0.65124 -0.00001 -0.00061 -0.00125 -0.00186 0.64938 D21 -1.49476 -0.00007 -0.00063 -0.00161 -0.00224 -1.49700 D22 3.03531 0.00006 0.00196 0.00221 0.00417 3.03948 D23 0.84857 0.00015 0.00288 0.00216 0.00504 0.85361 D24 -1.25926 -0.00001 0.00146 0.00219 0.00365 -1.25560 D25 -1.06855 0.00004 0.00220 0.00171 0.00391 -1.06464 D26 3.02789 0.00014 0.00311 0.00166 0.00478 3.03267 D27 0.92007 -0.00003 0.00170 0.00169 0.00339 0.92346 D28 0.92002 0.00000 0.00170 0.00199 0.00369 0.92370 D29 -1.26673 0.00010 0.00262 0.00194 0.00456 -1.26217 D30 2.90863 -0.00007 0.00121 0.00196 0.00317 2.91181 D31 0.98012 -0.00004 -0.00004 -0.00144 -0.00148 0.97864 D32 -1.10787 -0.00006 -0.00010 -0.00156 -0.00166 -1.10953 D33 3.06003 -0.00005 -0.00012 -0.00139 -0.00151 3.05851 D34 -1.18518 0.00001 0.00078 -0.00148 -0.00071 -1.18589 D35 3.01001 -0.00001 0.00071 -0.00160 -0.00089 3.00912 D36 0.89472 0.00000 0.00069 -0.00143 -0.00074 0.89398 D37 3.12911 0.00004 0.00111 -0.00150 -0.00039 3.12872 D38 1.04112 0.00002 0.00105 -0.00162 -0.00057 1.04055 D39 -1.07417 0.00003 0.00103 -0.00145 -0.00042 -1.07459 D40 -1.27333 0.00011 0.00213 -0.00022 0.00191 -1.27143 D41 0.75776 0.00003 0.00165 -0.00033 0.00132 0.75907 D42 2.80137 -0.00007 0.00114 -0.00039 0.00075 2.80212 D43 1.72898 -0.00034 -0.01519 -0.00191 -0.01710 1.71187 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.015344 0.001800 NO RMS Displacement 0.004428 0.001200 NO Predicted change in Energy=-5.059832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.855910 -1.701621 0.580869 2 6 0 2.700588 -0.623327 0.574250 3 1 0 2.703517 -0.269749 1.605805 4 1 0 3.526163 -0.152603 0.044959 5 6 0 1.381973 -0.284845 -0.100665 6 1 0 1.414672 -0.598348 -1.146474 7 6 0 0.219901 -0.957095 0.633991 8 1 0 0.191897 -0.586893 1.661033 9 1 0 0.444533 -2.025144 0.694133 10 6 0 -1.184719 -0.854824 0.056289 11 1 0 -1.848379 -1.477086 0.656166 12 6 0 -1.324365 -1.185142 -1.412966 13 1 0 -0.934224 -2.186482 -1.593923 14 1 0 -0.767609 -0.482215 -2.029390 15 1 0 -2.370583 -1.165612 -1.712565 16 8 0 1.314145 1.137319 -0.075580 17 8 0 0.500294 1.595026 -1.146730 18 1 0 -0.347993 1.739916 -0.707880 19 8 0 -1.710351 0.505244 0.219437 20 8 0 -2.026305 0.767910 1.453400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089443 0.000000 3 H 1.767477 1.090473 0.000000 4 H 1.770846 1.087798 1.768250 0.000000 5 C 2.155048 1.519482 2.158412 2.153194 0.000000 6 H 2.505613 2.148277 3.056818 2.465075 1.092277 7 C 2.739651 2.503752 2.754126 3.453336 1.530375 8 H 3.083235 2.734219 2.532166 3.730634 2.147345 9 H 2.435618 2.658805 3.002593 3.663916 2.130525 10 C 4.161603 3.926510 4.226310 4.762946 2.633898 11 H 4.710247 4.629116 4.804085 5.568979 3.525536 12 C 4.660132 4.523815 5.116127 5.169072 3.139575 13 H 4.396581 4.511793 5.210113 5.168912 3.348255 14 H 4.629287 4.339037 5.030755 4.779962 2.894760 15 H 5.732659 5.589308 6.128674 6.235919 4.177996 16 O 3.296596 2.333319 2.595621 2.563484 1.424002 17 O 4.404703 3.567093 3.988486 3.691911 2.324979 18 H 4.875454 4.064803 4.324766 4.376926 2.731511 19 O 5.084449 4.566831 4.690934 5.280557 3.207674 20 O 5.540390 5.005193 4.844706 5.801806 3.890986 6 7 8 9 10 6 H 0.000000 7 C 2.173990 0.000000 8 H 3.062255 1.092084 0.000000 9 H 2.522846 1.093072 1.751366 0.000000 10 C 2.875631 1.522221 2.131211 2.104984 0.000000 11 H 3.830038 2.132760 2.442320 2.357807 1.089727 12 C 2.813835 2.574257 3.479428 2.876538 1.512389 13 H 2.870486 2.794101 3.797574 2.676229 2.135243 14 H 2.356984 2.879980 3.814555 3.356709 2.159369 15 H 3.869160 3.501488 4.275790 3.802088 2.152140 16 O 2.041925 2.467272 2.692243 3.368954 3.198491 17 O 2.376337 3.124566 3.569231 4.061714 3.207537 18 H 2.960884 3.065451 3.364115 4.095048 2.831385 19 O 3.584605 2.456860 2.624787 3.357339 1.467205 20 O 4.523972 2.948307 2.607494 3.805611 2.300750 11 12 13 14 15 11 H 0.000000 12 C 2.154327 0.000000 13 H 2.530182 1.089789 0.000000 14 H 3.061052 1.088146 1.766896 0.000000 15 H 2.445526 1.088445 1.766177 1.771140 0.000000 16 O 4.167988 3.760872 4.290475 3.282371 4.643321 17 O 4.266682 3.336105 4.069107 2.588744 4.022838 18 H 3.802747 3.163291 4.067597 2.619223 3.679994 19 O 2.034555 2.381412 3.337070 2.630790 2.638237 20 O 2.388985 3.538811 4.382608 3.908574 3.725636 16 17 18 19 20 16 O 0.000000 17 O 1.420989 0.000000 18 H 1.877666 0.966010 0.000000 19 O 3.103889 2.817976 2.059211 0.000000 20 O 3.692269 3.718669 2.903903 1.300571 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 1 0 -2.849096 -1.707599 -0.565763 2 6 0 -2.694438 -0.629221 -0.574019 3 1 0 -2.693375 -0.290513 -1.610555 4 1 0 -3.522440 -0.151472 -0.054911 5 6 0 -1.378784 -0.280215 0.101312 6 1 0 -1.415557 -0.578670 1.151380 7 6 0 -0.213332 -0.962203 -0.618872 8 1 0 -0.181364 -0.606787 -1.651008 9 1 0 -0.437087 -2.031152 -0.664561 10 6 0 1.188863 -0.850725 -0.036996 11 1 0 1.855328 -1.481116 -0.625159 12 6 0 1.322718 -1.159793 1.437413 13 1 0 0.932434 -2.158682 1.631164 14 1 0 0.763040 -0.448438 2.041397 15 1 0 2.367695 -1.135279 1.740950 16 8 0 -1.311694 1.141485 0.056056 17 8 0 -0.502484 1.615074 1.123812 18 1 0 0.347498 1.754190 0.686375 19 8 0 1.714351 0.507197 -0.217546 20 8 0 2.035174 0.752301 -1.453864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0866041 1.1472139 1.0733470 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9315676544 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9186140915 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005138 -0.000515 -0.000633 Ang= -0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865329363 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008779 0.000005344 0.000004559 2 6 0.000031789 -0.000030203 -0.000006138 3 1 0.000001564 -0.000003372 -0.000007193 4 1 0.000006971 -0.000003264 0.000007237 5 6 0.000023876 0.000027156 0.000012713 6 1 -0.000017272 0.000016266 0.000005562 7 6 -0.000013369 -0.000023156 0.000015079 8 1 0.000002105 0.000000023 -0.000012566 9 1 0.000001333 0.000004210 -0.000007400 10 6 -0.000020354 0.000098092 0.000003225 11 1 -0.000002962 -0.000002897 -0.000010138 12 6 0.000013767 -0.000036445 -0.000011164 13 1 0.000002895 0.000016327 -0.000011536 14 1 -0.000005153 -0.000023264 0.000007755 15 1 0.000006324 -0.000000694 -0.000001888 16 8 -0.000066515 -0.000009304 -0.000042295 17 8 0.000006900 0.000019357 0.000006950 18 1 0.000022186 -0.000017343 0.000014604 19 8 0.000022176 -0.000089816 0.000000138 20 8 -0.000025038 0.000052984 0.000032497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098092 RMS 0.000025567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116893 RMS 0.000020721 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -5.85D-06 DEPred=-5.06D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 8.4090D-02 6.9765D-02 Trust test= 1.16D+00 RLast= 2.33D-02 DXMaxT set to 6.98D-02 ITU= 1 -1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00329 0.00363 0.00466 0.00551 0.00930 Eigenvalues --- 0.01738 0.02902 0.03342 0.03895 0.04457 Eigenvalues --- 0.04651 0.05329 0.05504 0.05642 0.05646 Eigenvalues --- 0.05791 0.05863 0.07942 0.08039 0.09379 Eigenvalues --- 0.13374 0.15911 0.15979 0.16000 0.16007 Eigenvalues --- 0.16031 0.16059 0.16918 0.17452 0.19327 Eigenvalues --- 0.19965 0.21001 0.24995 0.26744 0.29156 Eigenvalues --- 0.29576 0.29960 0.31402 0.33608 0.33774 Eigenvalues --- 0.33990 0.34119 0.34146 0.34191 0.34241 Eigenvalues --- 0.34320 0.34376 0.34519 0.35990 0.38211 Eigenvalues --- 0.39847 0.51486 0.52085 0.57945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.41862484D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83244 0.02647 0.12746 0.01493 -0.00130 Iteration 1 RMS(Cart)= 0.00089302 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05875 0.00000 -0.00001 0.00000 -0.00001 2.05874 R2 2.06070 -0.00001 0.00000 -0.00002 -0.00002 2.06068 R3 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R4 2.87140 0.00005 0.00010 0.00004 0.00013 2.87154 R5 2.06411 -0.00001 0.00002 -0.00004 -0.00003 2.06408 R6 2.89199 0.00002 0.00007 -0.00002 0.00006 2.89205 R7 2.69097 -0.00001 -0.00001 -0.00004 -0.00004 2.69093 R8 2.06374 -0.00001 0.00000 -0.00003 -0.00003 2.06371 R9 2.06561 0.00000 0.00001 -0.00003 -0.00002 2.06559 R10 2.87658 0.00001 0.00008 -0.00008 0.00000 2.87658 R11 2.05929 0.00000 0.00001 -0.00002 0.00000 2.05928 R12 2.85800 0.00003 0.00004 0.00002 0.00006 2.85806 R13 2.77262 -0.00003 0.00007 -0.00019 -0.00011 2.77250 R14 2.05940 -0.00001 -0.00001 -0.00002 -0.00003 2.05937 R15 2.05630 -0.00002 0.00000 -0.00004 -0.00004 2.05626 R16 2.05686 -0.00001 0.00000 -0.00002 -0.00002 2.05685 R17 2.68528 -0.00003 -0.00013 0.00004 -0.00010 2.68518 R18 1.82549 -0.00002 -0.00003 0.00000 -0.00002 1.82547 R19 2.45772 0.00005 -0.00015 0.00021 0.00006 2.45778 A1 1.89104 -0.00001 -0.00003 -0.00002 -0.00005 1.89099 A2 1.89975 -0.00001 -0.00003 -0.00001 -0.00004 1.89972 A3 1.92506 0.00001 0.00002 0.00005 0.00007 1.92514 A4 1.89434 -0.00001 -0.00001 -0.00003 -0.00004 1.89430 A5 1.92866 0.00000 -0.00002 0.00000 -0.00002 1.92864 A6 1.92420 0.00001 0.00006 0.00001 0.00007 1.92428 A7 1.91279 -0.00001 -0.00004 0.00007 0.00002 1.91281 A8 1.92610 0.00002 0.00008 0.00003 0.00012 1.92622 A9 1.82966 0.00003 0.00004 0.00025 0.00029 1.82995 A10 1.93508 0.00000 -0.00006 -0.00005 -0.00011 1.93497 A11 1.88067 0.00000 -0.00005 -0.00013 -0.00018 1.88049 A12 1.97586 -0.00003 0.00003 -0.00015 -0.00012 1.97574 A13 1.89866 0.00000 -0.00001 0.00006 0.00005 1.89871 A14 1.87505 0.00001 -0.00004 0.00001 -0.00002 1.87503 A15 2.08171 -0.00003 0.00009 -0.00023 -0.00014 2.08157 A16 1.85954 0.00000 -0.00009 0.00017 0.00008 1.85963 A17 1.88649 0.00002 0.00002 0.00009 0.00011 1.88659 A18 1.85059 0.00000 0.00001 -0.00006 -0.00005 1.85053 A19 1.89092 0.00002 -0.00002 0.00008 0.00006 1.89098 A20 2.02552 -0.00005 -0.00002 -0.00026 -0.00028 2.02524 A21 1.92907 0.00003 0.00006 0.00013 0.00020 1.92926 A22 1.93246 0.00000 -0.00006 -0.00002 -0.00008 1.93239 A23 1.82341 -0.00001 -0.00002 0.00005 0.00003 1.82344 A24 1.85189 0.00002 0.00006 0.00005 0.00010 1.85199 A25 1.90598 0.00002 0.00000 0.00008 0.00008 1.90606 A26 1.94121 0.00000 0.00003 -0.00005 -0.00003 1.94119 A27 1.93076 0.00000 0.00005 0.00001 0.00005 1.93081 A28 1.89265 -0.00002 -0.00003 -0.00009 -0.00012 1.89253 A29 1.89114 -0.00001 -0.00004 0.00006 0.00003 1.89116 A30 1.90105 0.00000 -0.00002 0.00000 -0.00002 1.90103 A31 1.91313 0.00004 0.00010 0.00002 0.00012 1.91326 A32 1.78115 -0.00005 0.00006 -0.00018 -0.00011 1.78103 A33 1.96032 0.00012 0.00027 0.00010 0.00037 1.96069 D1 -1.10244 0.00000 -0.00016 0.00029 0.00013 -1.10231 D2 1.03341 0.00000 -0.00021 0.00029 0.00009 1.03350 D3 -3.11674 -0.00001 -0.00010 0.00028 0.00018 -3.11655 D4 3.09020 0.00000 -0.00012 0.00028 0.00016 3.09036 D5 -1.05713 0.00001 -0.00017 0.00028 0.00011 -1.05702 D6 1.07590 -0.00001 -0.00006 0.00027 0.00021 1.07611 D7 0.99609 0.00000 -0.00013 0.00031 0.00018 0.99627 D8 3.13195 0.00001 -0.00018 0.00032 0.00013 3.13208 D9 -1.01821 -0.00001 -0.00007 0.00030 0.00023 -1.01797 D10 1.06251 0.00002 0.00058 0.00050 0.00107 1.06358 D11 -0.94400 0.00001 0.00071 0.00026 0.00096 -0.94304 D12 -3.04748 0.00002 0.00066 0.00049 0.00115 -3.04633 D13 -3.09798 0.00002 0.00054 0.00057 0.00111 -3.09687 D14 1.17870 0.00001 0.00067 0.00033 0.00100 1.17970 D15 -0.92478 0.00002 0.00062 0.00056 0.00119 -0.92359 D16 -0.98199 -0.00001 0.00045 0.00026 0.00071 -0.98128 D17 -2.98850 -0.00001 0.00058 0.00002 0.00060 -2.98790 D18 1.19121 0.00000 0.00054 0.00025 0.00079 1.19200 D19 2.68589 0.00000 0.00023 -0.00057 -0.00034 2.68556 D20 0.64938 -0.00001 0.00028 -0.00071 -0.00042 0.64896 D21 -1.49700 0.00002 0.00038 -0.00045 -0.00007 -1.49707 D22 3.03948 0.00000 -0.00009 -0.00006 -0.00016 3.03932 D23 0.85361 0.00002 0.00002 0.00009 0.00011 0.85371 D24 -1.25560 0.00001 -0.00009 0.00011 0.00002 -1.25558 D25 -1.06464 -0.00001 -0.00002 -0.00008 -0.00010 -1.06475 D26 3.03267 0.00001 0.00009 0.00007 0.00016 3.03283 D27 0.92346 0.00000 -0.00002 0.00009 0.00007 0.92353 D28 0.92370 0.00000 -0.00011 0.00013 0.00002 0.92372 D29 -1.26217 0.00002 0.00000 0.00028 0.00028 -1.26189 D30 2.91181 0.00001 -0.00010 0.00030 0.00019 2.91200 D31 0.97864 -0.00001 0.00018 -0.00043 -0.00026 0.97838 D32 -1.10953 -0.00001 0.00019 -0.00034 -0.00015 -1.10968 D33 3.05851 -0.00001 0.00016 -0.00031 -0.00014 3.05837 D34 -1.18589 0.00000 0.00027 -0.00033 -0.00006 -1.18595 D35 3.00912 0.00001 0.00029 -0.00023 0.00005 3.00918 D36 0.89398 0.00001 0.00025 -0.00020 0.00006 0.89404 D37 3.12872 0.00000 0.00029 -0.00040 -0.00011 3.12861 D38 1.04055 0.00001 0.00030 -0.00030 0.00000 1.04055 D39 -1.07459 0.00001 0.00027 -0.00027 0.00000 -1.07459 D40 -1.27143 -0.00002 0.00031 -0.00059 -0.00028 -1.27170 D41 0.75907 0.00001 0.00032 -0.00041 -0.00009 0.75898 D42 2.80212 0.00001 0.00026 -0.00038 -0.00012 2.80200 D43 1.71187 -0.00001 -0.00090 -0.00040 -0.00130 1.71058 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-1.479875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.855734 -1.702184 0.579513 2 6 0 2.700699 -0.623850 0.573574 3 1 0 2.704252 -0.270898 1.605331 4 1 0 3.526202 -0.153082 0.044211 5 6 0 1.381785 -0.284513 -0.100484 6 1 0 1.413760 -0.597518 -1.146451 7 6 0 0.219723 -0.956651 0.634353 8 1 0 0.191627 -0.586190 1.661282 9 1 0 0.444400 -2.024669 0.694697 10 6 0 -1.184801 -0.854627 0.056368 11 1 0 -1.848564 -1.476825 0.656194 12 6 0 -1.323780 -1.185656 -1.412823 13 1 0 -0.933278 -2.186930 -1.593261 14 1 0 -0.766921 -0.482897 -2.029308 15 1 0 -2.369855 -1.166494 -1.712912 16 8 0 1.314200 1.137630 -0.074940 17 8 0 0.500253 1.595956 -1.145685 18 1 0 -0.348173 1.739678 -0.706747 19 8 0 -1.710730 0.505345 0.218812 20 8 0 -2.027471 0.768807 1.452437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089439 0.000000 3 H 1.767436 1.090464 0.000000 4 H 1.770817 1.087797 1.768213 0.000000 5 C 2.155159 1.519552 2.158451 2.153308 0.000000 6 H 2.505699 2.148346 3.056854 2.465281 1.092264 7 C 2.739960 2.503936 2.754259 3.453519 1.530406 8 H 3.084336 2.734954 2.532948 3.731205 2.147395 9 H 2.435527 2.658543 3.001983 3.663806 2.130527 10 C 4.161484 3.926560 4.226672 4.762968 2.633817 11 H 4.710316 4.629275 4.804504 5.569105 3.525524 12 C 4.658813 4.523034 5.115768 5.168315 3.139167 13 H 4.394603 4.510453 5.209011 5.167670 3.347699 14 H 4.627768 4.338117 5.030367 4.779034 2.894245 15 H 5.731401 5.588650 6.128572 6.235221 4.177633 16 O 3.296844 2.333616 2.596056 2.563804 1.423978 17 O 4.404807 3.567261 3.988840 3.692067 2.325018 18 H 4.875028 4.064617 4.324976 4.376901 2.730872 19 O 5.084867 4.567455 4.692233 5.281048 3.207721 20 O 5.541974 5.006744 4.847016 5.803125 3.891538 6 7 8 9 10 6 H 0.000000 7 C 2.173928 0.000000 8 H 3.062205 1.092068 0.000000 9 H 2.523141 1.093062 1.751401 0.000000 10 C 2.874960 1.522223 2.131281 2.104937 0.000000 11 H 3.829551 2.132808 2.442501 2.357817 1.089726 12 C 2.812647 2.574058 3.479358 2.876116 1.512420 13 H 2.869574 2.793790 3.797345 2.675645 2.135315 14 H 2.355408 2.879757 3.814438 3.356272 2.159364 15 H 3.867862 3.501372 4.275877 3.801721 2.152200 16 O 2.041761 2.467183 2.691876 3.368833 3.198646 17 O 2.376095 3.124585 3.568763 4.061902 3.207755 18 H 2.959770 3.064514 3.362827 4.094207 2.830673 19 O 3.583669 2.456981 2.625096 3.357383 1.467144 20 O 4.523619 2.948957 2.608453 3.806288 2.301008 11 12 13 14 15 11 H 0.000000 12 C 2.154299 0.000000 13 H 2.530226 1.089771 0.000000 14 H 3.061007 1.088125 1.766788 0.000000 15 H 2.445550 1.088436 1.766171 1.771104 0.000000 16 O 4.168094 3.761187 4.290590 3.282793 4.643727 17 O 4.266812 3.337038 4.070082 2.590010 4.023729 18 H 3.801930 3.163532 4.067740 2.619992 3.680407 19 O 2.034526 2.381480 3.337122 2.630863 2.638380 20 O 2.389325 3.539042 4.382912 3.908746 3.725862 16 17 18 19 20 16 O 0.000000 17 O 1.420938 0.000000 18 H 1.877532 0.965997 0.000000 19 O 3.104235 2.817752 2.058348 0.000000 20 O 3.692652 3.718037 2.902534 1.300603 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 1 0 -2.849461 -1.706879 -0.566782 2 6 0 -2.694818 -0.628498 -0.574268 3 1 0 -2.694250 -0.289029 -1.610546 4 1 0 -3.522648 -0.151192 -0.054481 5 6 0 -1.378799 -0.279884 0.100716 6 1 0 -1.414966 -0.579238 1.150535 7 6 0 -0.213500 -0.961090 -0.620518 8 1 0 -0.181310 -0.604039 -1.652066 9 1 0 -0.437566 -2.029892 -0.667852 10 6 0 1.188602 -0.850988 -0.038152 11 1 0 1.855035 -1.480693 -0.627084 12 6 0 1.321655 -1.162778 1.435788 13 1 0 0.930754 -2.161768 1.627663 14 1 0 0.762029 -0.452260 2.040766 15 1 0 2.366481 -1.139294 1.739893 16 8 0 -1.311592 1.141832 0.056908 17 8 0 -0.502207 1.614398 1.124916 18 1 0 0.347967 1.752718 0.687628 19 8 0 1.714734 0.506957 -0.216156 20 8 0 2.036452 0.754437 -1.451801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0867327 1.1472756 1.0729885 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9216153711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9086612517 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000659 0.000096 0.000125 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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) = -497.865329526 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002076 0.000002632 -0.000002173 2 6 -0.000004235 0.000002872 -0.000006374 3 1 0.000001626 0.000000008 0.000001225 4 1 0.000000783 0.000001764 -0.000000038 5 6 0.000015682 0.000000505 -0.000012338 6 1 0.000001326 -0.000002018 0.000003810 7 6 0.000004037 -0.000009071 0.000014277 8 1 0.000006627 0.000001474 -0.000002338 9 1 -0.000002490 -0.000000560 0.000000383 10 6 -0.000027046 0.000039308 0.000020247 11 1 -0.000000447 -0.000002702 -0.000000460 12 6 -0.000006172 -0.000007136 -0.000005088 13 1 0.000003037 0.000003831 0.000000828 14 1 -0.000002129 0.000000440 -0.000001782 15 1 0.000001303 -0.000000681 -0.000002335 16 8 -0.000008018 0.000005777 0.000011259 17 8 0.000003602 -0.000004740 -0.000002345 18 1 -0.000003516 0.000001709 -0.000000650 19 8 0.000018180 -0.000026992 -0.000025535 20 8 -0.000000074 -0.000006422 0.000009428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039308 RMS 0.000009867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038365 RMS 0.000005760 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.63D-07 DEPred=-1.48D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.43D-03 DXMaxT set to 6.98D-02 ITU= 0 1 -1 1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00344 0.00359 0.00454 0.00551 0.00895 Eigenvalues --- 0.01839 0.02865 0.03333 0.03931 0.04452 Eigenvalues --- 0.04644 0.05389 0.05515 0.05640 0.05649 Eigenvalues --- 0.05803 0.05852 0.07920 0.08046 0.09374 Eigenvalues --- 0.13264 0.15886 0.15972 0.15999 0.16007 Eigenvalues --- 0.16047 0.16143 0.17122 0.17273 0.19119 Eigenvalues --- 0.20049 0.21308 0.25467 0.26813 0.29050 Eigenvalues --- 0.29677 0.30112 0.31505 0.33764 0.33874 Eigenvalues --- 0.33987 0.34118 0.34144 0.34199 0.34253 Eigenvalues --- 0.34312 0.34386 0.35108 0.36032 0.38404 Eigenvalues --- 0.39705 0.50644 0.52056 0.58259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08979 -0.02521 -0.02734 -0.03457 -0.00267 Iteration 1 RMS(Cart)= 0.00023597 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R2 2.06068 0.00000 0.00000 0.00001 0.00001 2.06068 R3 2.05564 0.00000 0.00000 0.00001 0.00001 2.05564 R4 2.87154 -0.00001 -0.00001 0.00000 -0.00001 2.87153 R5 2.06408 0.00000 -0.00001 0.00000 -0.00001 2.06407 R6 2.89205 0.00001 -0.00001 0.00006 0.00005 2.89210 R7 2.69093 0.00000 0.00000 0.00000 0.00000 2.69093 R8 2.06371 0.00000 0.00000 0.00000 -0.00001 2.06370 R9 2.06559 0.00000 -0.00001 0.00001 0.00000 2.06559 R10 2.87658 0.00002 -0.00001 0.00008 0.00006 2.87665 R11 2.05928 0.00000 -0.00001 0.00001 0.00001 2.05929 R12 2.85806 0.00001 0.00000 0.00005 0.00005 2.85811 R13 2.77250 -0.00004 -0.00003 -0.00013 -0.00016 2.77234 R14 2.05937 0.00000 0.00000 -0.00001 -0.00001 2.05936 R15 2.05626 0.00000 -0.00001 0.00001 0.00000 2.05626 R16 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R17 2.68518 0.00000 0.00002 -0.00004 -0.00002 2.68517 R18 1.82547 0.00000 0.00000 0.00001 0.00001 1.82548 R19 2.45778 0.00001 0.00004 0.00000 0.00004 2.45782 A1 1.89099 0.00000 0.00000 -0.00001 -0.00001 1.89098 A2 1.89972 0.00000 0.00000 0.00000 0.00000 1.89972 A3 1.92514 0.00000 0.00000 -0.00003 -0.00003 1.92511 A4 1.89430 0.00000 0.00000 -0.00001 -0.00001 1.89429 A5 1.92864 0.00000 0.00000 0.00002 0.00003 1.92867 A6 1.92428 0.00000 -0.00001 0.00002 0.00002 1.92429 A7 1.91281 0.00000 0.00001 -0.00003 -0.00002 1.91279 A8 1.92622 0.00000 -0.00001 0.00003 0.00002 1.92624 A9 1.82995 0.00000 0.00002 0.00003 0.00005 1.83001 A10 1.93497 0.00000 0.00001 0.00001 0.00001 1.93499 A11 1.88049 0.00000 0.00000 0.00002 0.00002 1.88050 A12 1.97574 -0.00001 -0.00002 -0.00006 -0.00009 1.97566 A13 1.89871 -0.00001 -0.00001 -0.00006 -0.00007 1.89864 A14 1.87503 0.00001 0.00001 0.00006 0.00007 1.87509 A15 2.08157 -0.00001 -0.00002 -0.00004 -0.00006 2.08151 A16 1.85963 0.00000 0.00003 0.00000 0.00003 1.85966 A17 1.88659 0.00001 0.00000 0.00004 0.00004 1.88664 A18 1.85053 0.00000 0.00000 0.00000 0.00000 1.85054 A19 1.89098 0.00000 0.00000 0.00002 0.00002 1.89100 A20 2.02524 0.00000 -0.00001 -0.00005 -0.00006 2.02518 A21 1.92926 0.00000 0.00001 0.00003 0.00004 1.92930 A22 1.93239 0.00000 -0.00001 -0.00002 -0.00003 1.93236 A23 1.82344 0.00000 0.00000 0.00006 0.00007 1.82351 A24 1.85199 0.00000 0.00001 -0.00003 -0.00002 1.85197 A25 1.90606 0.00000 0.00001 -0.00001 0.00000 1.90606 A26 1.94119 0.00000 -0.00001 0.00000 -0.00001 1.94118 A27 1.93081 0.00000 -0.00001 0.00005 0.00005 1.93086 A28 1.89253 0.00000 0.00000 -0.00003 -0.00004 1.89249 A29 1.89116 0.00000 0.00001 0.00002 0.00002 1.89119 A30 1.90103 0.00000 0.00000 -0.00003 -0.00003 1.90100 A31 1.91326 -0.00001 0.00000 -0.00003 -0.00003 1.91323 A32 1.78103 0.00000 0.00000 0.00002 0.00002 1.78105 A33 1.96069 -0.00002 -0.00002 -0.00003 -0.00004 1.96065 D1 -1.10231 0.00000 0.00006 0.00012 0.00018 -1.10213 D2 1.03350 0.00000 0.00006 0.00014 0.00020 1.03370 D3 -3.11655 0.00000 0.00004 0.00010 0.00014 -3.11641 D4 3.09036 0.00000 0.00005 0.00014 0.00019 3.09055 D5 -1.05702 0.00000 0.00006 0.00015 0.00021 -1.05681 D6 1.07611 0.00000 0.00004 0.00011 0.00015 1.07626 D7 0.99627 0.00000 0.00006 0.00011 0.00017 0.99645 D8 3.13208 0.00000 0.00006 0.00013 0.00019 3.13227 D9 -1.01797 0.00000 0.00004 0.00009 0.00013 -1.01784 D10 1.06358 0.00000 -0.00002 0.00003 0.00001 1.06359 D11 -0.94304 0.00000 -0.00006 0.00003 -0.00002 -0.94306 D12 -3.04633 0.00000 -0.00005 0.00001 -0.00004 -3.04637 D13 -3.09687 0.00000 -0.00001 0.00002 0.00001 -3.09686 D14 1.17970 0.00000 -0.00005 0.00002 -0.00003 1.17967 D15 -0.92359 0.00000 -0.00004 0.00000 -0.00004 -0.92363 D16 -0.98128 0.00000 -0.00003 0.00001 -0.00002 -0.98130 D17 -2.98790 0.00000 -0.00006 0.00001 -0.00005 -2.98795 D18 1.19200 0.00000 -0.00005 -0.00002 -0.00007 1.19193 D19 2.68556 -0.00001 -0.00011 -0.00037 -0.00047 2.68508 D20 0.64896 0.00000 -0.00013 -0.00036 -0.00048 0.64848 D21 -1.49707 0.00000 -0.00012 -0.00034 -0.00046 -1.49753 D22 3.03932 0.00000 0.00012 0.00018 0.00030 3.03963 D23 0.85371 0.00000 0.00014 0.00023 0.00037 0.85409 D24 -1.25558 0.00001 0.00013 0.00028 0.00041 -1.25517 D25 -1.06475 0.00000 0.00010 0.00010 0.00020 -1.06455 D26 3.03283 0.00000 0.00011 0.00015 0.00027 3.03310 D27 0.92353 0.00000 0.00010 0.00020 0.00030 0.92384 D28 0.92372 0.00000 0.00012 0.00013 0.00025 0.92397 D29 -1.26189 0.00000 0.00014 0.00018 0.00032 -1.26157 D30 2.91200 0.00000 0.00013 0.00023 0.00036 2.91236 D31 0.97838 0.00000 -0.00011 -0.00026 -0.00037 0.97801 D32 -1.10968 0.00000 -0.00011 -0.00022 -0.00032 -1.11000 D33 3.05837 0.00000 -0.00010 -0.00022 -0.00031 3.05806 D34 -1.18595 0.00000 -0.00010 -0.00023 -0.00033 -1.18628 D35 3.00918 0.00000 -0.00009 -0.00018 -0.00028 3.00890 D36 0.89404 0.00000 -0.00008 -0.00019 -0.00027 0.89377 D37 3.12861 0.00000 -0.00010 -0.00028 -0.00038 3.12823 D38 1.04055 0.00000 -0.00010 -0.00023 -0.00033 1.04022 D39 -1.07459 0.00000 -0.00009 -0.00023 -0.00032 -1.07491 D40 -1.27170 0.00000 -0.00004 -0.00009 -0.00014 -1.27184 D41 0.75898 0.00000 -0.00004 -0.00002 -0.00006 0.75892 D42 2.80200 0.00000 -0.00004 -0.00003 -0.00007 2.80193 D43 1.71058 0.00000 -0.00024 0.00025 0.00001 1.71059 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.316837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5196 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5304 -DE/DX = 0.0 ! ! R7 R(5,16) 1.424 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0931 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5222 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5124 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4671 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0881 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4209 -DE/DX = 0.0 ! ! R18 R(17,18) 0.966 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3458 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8457 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3022 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5354 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.503 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2529 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.596 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.3643 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.8485 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.8657 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.744 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.2018 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.788 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.4311 -DE/DX = 0.0 ! ! A15 A(5,7,10) 119.2653 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.5488 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.0939 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.0278 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.3454 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.0377 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.5387 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7176 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.4755 -DE/DX = 0.0 ! ! A24 A(12,10,19) 106.1111 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.2089 -DE/DX = 0.0 ! ! A26 A(10,12,14) 111.2217 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6274 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4338 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3556 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9212 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.6215 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.0457 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3394 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.1576 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.2152 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.5654 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.0645 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.5627 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.6567 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.0822 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.455 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.3257 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.9387 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.0322 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.5416 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.4375 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.5917 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -52.9177 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -56.2232 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -171.1941 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 68.2965 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 153.871 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 37.1828 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -85.7759 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 174.1404 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 48.9143 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -71.9395 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -61.0054 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 173.7684 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 52.9146 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 52.9252 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -72.301 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 166.8452 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 56.057 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -63.5799 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.2317 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -67.95 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 172.4131 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 51.2247 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 179.256 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 59.6191 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -61.5693 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -72.8632 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.4866 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 160.5428 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 98.0089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.855734 -1.702184 0.579513 2 6 0 2.700699 -0.623850 0.573574 3 1 0 2.704252 -0.270898 1.605331 4 1 0 3.526202 -0.153082 0.044211 5 6 0 1.381785 -0.284513 -0.100484 6 1 0 1.413760 -0.597518 -1.146451 7 6 0 0.219723 -0.956651 0.634353 8 1 0 0.191627 -0.586190 1.661282 9 1 0 0.444400 -2.024669 0.694697 10 6 0 -1.184801 -0.854627 0.056368 11 1 0 -1.848564 -1.476825 0.656194 12 6 0 -1.323780 -1.185656 -1.412823 13 1 0 -0.933278 -2.186930 -1.593261 14 1 0 -0.766921 -0.482897 -2.029308 15 1 0 -2.369855 -1.166494 -1.712912 16 8 0 1.314200 1.137630 -0.074940 17 8 0 0.500253 1.595956 -1.145685 18 1 0 -0.348173 1.739678 -0.706747 19 8 0 -1.710730 0.505345 0.218812 20 8 0 -2.027471 0.768807 1.452437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089439 0.000000 3 H 1.767436 1.090464 0.000000 4 H 1.770817 1.087797 1.768213 0.000000 5 C 2.155159 1.519552 2.158451 2.153308 0.000000 6 H 2.505699 2.148346 3.056854 2.465281 1.092264 7 C 2.739960 2.503936 2.754259 3.453519 1.530406 8 H 3.084336 2.734954 2.532948 3.731205 2.147395 9 H 2.435527 2.658543 3.001983 3.663806 2.130527 10 C 4.161484 3.926560 4.226672 4.762968 2.633817 11 H 4.710316 4.629275 4.804504 5.569105 3.525524 12 C 4.658813 4.523034 5.115768 5.168315 3.139167 13 H 4.394603 4.510453 5.209011 5.167670 3.347699 14 H 4.627768 4.338117 5.030367 4.779034 2.894245 15 H 5.731401 5.588650 6.128572 6.235221 4.177633 16 O 3.296844 2.333616 2.596056 2.563804 1.423978 17 O 4.404807 3.567261 3.988840 3.692067 2.325018 18 H 4.875028 4.064617 4.324976 4.376901 2.730872 19 O 5.084867 4.567455 4.692233 5.281048 3.207721 20 O 5.541974 5.006744 4.847016 5.803125 3.891538 6 7 8 9 10 6 H 0.000000 7 C 2.173928 0.000000 8 H 3.062205 1.092068 0.000000 9 H 2.523141 1.093062 1.751401 0.000000 10 C 2.874960 1.522223 2.131281 2.104937 0.000000 11 H 3.829551 2.132808 2.442501 2.357817 1.089726 12 C 2.812647 2.574058 3.479358 2.876116 1.512420 13 H 2.869574 2.793790 3.797345 2.675645 2.135315 14 H 2.355408 2.879757 3.814438 3.356272 2.159364 15 H 3.867862 3.501372 4.275877 3.801721 2.152200 16 O 2.041761 2.467183 2.691876 3.368833 3.198646 17 O 2.376095 3.124585 3.568763 4.061902 3.207755 18 H 2.959770 3.064514 3.362827 4.094207 2.830673 19 O 3.583669 2.456981 2.625096 3.357383 1.467144 20 O 4.523619 2.948957 2.608453 3.806288 2.301008 11 12 13 14 15 11 H 0.000000 12 C 2.154299 0.000000 13 H 2.530226 1.089771 0.000000 14 H 3.061007 1.088125 1.766788 0.000000 15 H 2.445550 1.088436 1.766171 1.771104 0.000000 16 O 4.168094 3.761187 4.290590 3.282793 4.643727 17 O 4.266812 3.337038 4.070082 2.590010 4.023729 18 H 3.801930 3.163532 4.067740 2.619992 3.680407 19 O 2.034526 2.381480 3.337122 2.630863 2.638380 20 O 2.389325 3.539042 4.382912 3.908746 3.725862 16 17 18 19 20 16 O 0.000000 17 O 1.420938 0.000000 18 H 1.877532 0.965997 0.000000 19 O 3.104235 2.817752 2.058348 0.000000 20 O 3.692652 3.718037 2.902534 1.300603 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 1 0 -2.849461 -1.706879 -0.566782 2 6 0 -2.694818 -0.628498 -0.574268 3 1 0 -2.694250 -0.289029 -1.610546 4 1 0 -3.522648 -0.151192 -0.054481 5 6 0 -1.378799 -0.279884 0.100716 6 1 0 -1.414966 -0.579238 1.150535 7 6 0 -0.213500 -0.961090 -0.620518 8 1 0 -0.181310 -0.604039 -1.652066 9 1 0 -0.437566 -2.029892 -0.667852 10 6 0 1.188602 -0.850988 -0.038152 11 1 0 1.855035 -1.480693 -0.627084 12 6 0 1.321655 -1.162778 1.435788 13 1 0 0.930754 -2.161768 1.627663 14 1 0 0.762029 -0.452260 2.040766 15 1 0 2.366481 -1.139294 1.739893 16 8 0 -1.311592 1.141832 0.056908 17 8 0 -0.502207 1.614398 1.124916 18 1 0 0.347967 1.752718 0.687628 19 8 0 1.714734 0.506957 -0.216156 20 8 0 2.036452 0.754437 -1.451801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0867327 1.1472756 1.0729885 ********************************************************************** 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 -- -19.38373 -19.33329 -19.31006 -19.30315 -10.36804 Alpha occ. eigenvalues -- -10.35069 -10.30391 -10.29703 -10.28622 -1.31849 Alpha occ. eigenvalues -- -1.23360 -1.01971 -1.00295 -0.89510 -0.85405 Alpha occ. eigenvalues -- -0.80899 -0.73340 -0.68373 -0.64674 -0.62783 Alpha occ. eigenvalues -- -0.61337 -0.59431 -0.55998 -0.55193 -0.53681 Alpha occ. eigenvalues -- -0.52833 -0.50135 -0.49329 -0.48122 -0.47650 Alpha occ. eigenvalues -- -0.46217 -0.44016 -0.43538 -0.38355 -0.37840 Alpha occ. eigenvalues -- -0.37208 -0.35772 Alpha virt. eigenvalues -- 0.02493 0.03346 0.03665 0.04370 0.05299 Alpha virt. eigenvalues -- 0.05607 0.05770 0.06389 0.06971 0.07742 Alpha virt. eigenvalues -- 0.08195 0.10289 0.10415 0.10615 0.10761 Alpha virt. eigenvalues -- 0.11449 0.11866 0.12212 0.12661 0.13143 Alpha virt. eigenvalues -- 0.13648 0.13969 0.14290 0.14609 0.14930 Alpha virt. eigenvalues -- 0.15254 0.15735 0.15901 0.16393 0.17678 Alpha virt. eigenvalues -- 0.18926 0.19054 0.19847 0.20431 0.20708 Alpha virt. eigenvalues -- 0.21279 0.21578 0.21701 0.22712 0.23128 Alpha virt. eigenvalues -- 0.24073 0.24277 0.24589 0.24752 0.25454 Alpha virt. eigenvalues -- 0.25610 0.26523 0.26968 0.27104 0.27301 Alpha virt. eigenvalues -- 0.28195 0.28866 0.29221 0.29823 0.30225 Alpha virt. eigenvalues -- 0.30670 0.31062 0.31791 0.32279 0.32766 Alpha virt. eigenvalues -- 0.33169 0.33770 0.34917 0.35188 0.35303 Alpha virt. eigenvalues -- 0.35711 0.36278 0.37313 0.37605 0.38258 Alpha virt. eigenvalues -- 0.38794 0.39279 0.39386 0.40117 0.40285 Alpha virt. eigenvalues -- 0.40981 0.41457 0.41747 0.41925 0.42396 Alpha virt. eigenvalues -- 0.42963 0.43257 0.43787 0.43956 0.44883 Alpha virt. eigenvalues -- 0.45168 0.45842 0.46358 0.46608 0.47020 Alpha virt. eigenvalues -- 0.48201 0.48459 0.49603 0.50084 0.50345 Alpha virt. eigenvalues -- 0.51067 0.51307 0.51769 0.51852 0.52971 Alpha virt. eigenvalues -- 0.53551 0.54092 0.54694 0.54944 0.55853 Alpha virt. eigenvalues -- 0.56099 0.56602 0.57045 0.57746 0.58444 Alpha virt. eigenvalues -- 0.58669 0.59478 0.59831 0.61591 0.61751 Alpha virt. eigenvalues -- 0.62438 0.62818 0.63473 0.63921 0.64543 Alpha virt. eigenvalues -- 0.65464 0.66481 0.67387 0.68007 0.68223 Alpha virt. eigenvalues -- 0.69262 0.70986 0.71784 0.72551 0.73741 Alpha virt. eigenvalues -- 0.74220 0.74305 0.74951 0.76037 0.76447 Alpha virt. eigenvalues -- 0.77106 0.78381 0.79095 0.79466 0.80540 Alpha virt. eigenvalues -- 0.80826 0.81251 0.81561 0.82352 0.82979 Alpha virt. eigenvalues -- 0.83810 0.84229 0.85167 0.85848 0.86152 Alpha virt. eigenvalues -- 0.87023 0.88196 0.88644 0.89355 0.89649 Alpha virt. eigenvalues -- 0.90116 0.91368 0.92077 0.92804 0.93338 Alpha virt. eigenvalues -- 0.93578 0.93726 0.94138 0.94562 0.95505 Alpha virt. eigenvalues -- 0.96612 0.96923 0.97379 0.98526 0.98601 Alpha virt. eigenvalues -- 0.99192 1.00222 1.00478 1.01202 1.01362 Alpha virt. eigenvalues -- 1.01801 1.02526 1.03315 1.04290 1.05181 Alpha virt. eigenvalues -- 1.06023 1.06705 1.07234 1.07665 1.08371 Alpha virt. eigenvalues -- 1.09535 1.10084 1.10801 1.10895 1.11679 Alpha virt. eigenvalues -- 1.12331 1.12665 1.14433 1.14833 1.15190 Alpha virt. eigenvalues -- 1.15966 1.17058 1.17309 1.18391 1.18694 Alpha virt. eigenvalues -- 1.19511 1.20481 1.21340 1.21966 1.22888 Alpha virt. eigenvalues -- 1.23499 1.24175 1.24241 1.25973 1.26622 Alpha virt. eigenvalues -- 1.27356 1.27401 1.28961 1.29812 1.30061 Alpha virt. eigenvalues -- 1.30242 1.32713 1.32948 1.33380 1.34594 Alpha virt. eigenvalues -- 1.35321 1.35679 1.36340 1.37571 1.38000 Alpha virt. eigenvalues -- 1.38671 1.40786 1.41521 1.42115 1.43188 Alpha virt. eigenvalues -- 1.43599 1.44420 1.45733 1.46633 1.47270 Alpha virt. eigenvalues -- 1.48162 1.48620 1.49850 1.50843 1.51816 Alpha virt. eigenvalues -- 1.52686 1.53203 1.53811 1.54333 1.55019 Alpha virt. eigenvalues -- 1.55349 1.56007 1.56320 1.56992 1.58313 Alpha virt. eigenvalues -- 1.59379 1.59901 1.60529 1.60938 1.61508 Alpha virt. eigenvalues -- 1.61853 1.63043 1.63196 1.64460 1.65297 Alpha virt. eigenvalues -- 1.65956 1.66618 1.67860 1.68388 1.68514 Alpha virt. eigenvalues -- 1.70808 1.71409 1.72432 1.73305 1.73597 Alpha virt. eigenvalues -- 1.74071 1.75492 1.75710 1.76424 1.77231 Alpha virt. eigenvalues -- 1.78300 1.79261 1.80046 1.80669 1.81938 Alpha virt. eigenvalues -- 1.82685 1.83144 1.84338 1.85818 1.86484 Alpha virt. eigenvalues -- 1.87064 1.88240 1.89063 1.89179 1.90477 Alpha virt. eigenvalues -- 1.90884 1.91778 1.93814 1.94503 1.95271 Alpha virt. eigenvalues -- 1.95849 1.97630 1.98586 1.99538 2.00762 Alpha virt. eigenvalues -- 2.01683 2.04067 2.05102 2.05420 2.06188 Alpha virt. eigenvalues -- 2.06941 2.07742 2.09396 2.09970 2.11000 Alpha virt. eigenvalues -- 2.11932 2.12661 2.13510 2.13911 2.14874 Alpha virt. eigenvalues -- 2.16616 2.17050 2.18118 2.19015 2.20758 Alpha virt. eigenvalues -- 2.20986 2.22371 2.23459 2.24647 2.25339 Alpha virt. eigenvalues -- 2.26992 2.27919 2.28854 2.30250 2.31543 Alpha virt. eigenvalues -- 2.32466 2.33240 2.34784 2.36770 2.37515 Alpha virt. eigenvalues -- 2.39225 2.39785 2.41078 2.42546 2.43829 Alpha virt. eigenvalues -- 2.44869 2.46581 2.48197 2.49479 2.51624 Alpha virt. eigenvalues -- 2.52289 2.53594 2.55459 2.56403 2.58045 Alpha virt. eigenvalues -- 2.58952 2.61170 2.62142 2.63194 2.63931 Alpha virt. eigenvalues -- 2.65283 2.67205 2.68078 2.71333 2.72409 Alpha virt. eigenvalues -- 2.75389 2.77590 2.78797 2.79799 2.82514 Alpha virt. eigenvalues -- 2.84255 2.86408 2.89107 2.90805 2.92288 Alpha virt. eigenvalues -- 2.92815 2.96181 2.97110 2.98425 2.99739 Alpha virt. eigenvalues -- 3.02080 3.04250 3.05976 3.07204 3.09843 Alpha virt. eigenvalues -- 3.12943 3.15301 3.17383 3.18856 3.21494 Alpha virt. eigenvalues -- 3.22053 3.23303 3.24199 3.25670 3.27656 Alpha virt. eigenvalues -- 3.30342 3.31934 3.32301 3.34179 3.35376 Alpha virt. eigenvalues -- 3.37101 3.38579 3.41464 3.42679 3.43450 Alpha virt. eigenvalues -- 3.45234 3.45728 3.47777 3.48743 3.49497 Alpha virt. eigenvalues -- 3.50352 3.51690 3.53213 3.53378 3.54960 Alpha virt. eigenvalues -- 3.55807 3.56564 3.59043 3.59482 3.60771 Alpha virt. eigenvalues -- 3.62088 3.62970 3.63781 3.66390 3.66823 Alpha virt. eigenvalues -- 3.69635 3.69835 3.72136 3.72729 3.73587 Alpha virt. eigenvalues -- 3.76693 3.76851 3.77271 3.79970 3.80466 Alpha virt. eigenvalues -- 3.82384 3.82706 3.83629 3.85783 3.87266 Alpha virt. eigenvalues -- 3.89676 3.90558 3.91312 3.92074 3.94082 Alpha virt. eigenvalues -- 3.95183 3.97514 3.99568 3.99993 4.00547 Alpha virt. eigenvalues -- 4.02881 4.03762 4.05371 4.05820 4.07085 Alpha virt. eigenvalues -- 4.07314 4.09040 4.10206 4.11268 4.12643 Alpha virt. eigenvalues -- 4.13994 4.15048 4.15772 4.17320 4.19846 Alpha virt. eigenvalues -- 4.20672 4.21978 4.23846 4.25215 4.26815 Alpha virt. eigenvalues -- 4.29796 4.30529 4.32073 4.33822 4.35541 Alpha virt. eigenvalues -- 4.36741 4.37541 4.38310 4.41700 4.42881 Alpha virt. eigenvalues -- 4.44810 4.46544 4.47018 4.48932 4.49716 Alpha virt. eigenvalues -- 4.52145 4.53043 4.54687 4.57329 4.57948 Alpha virt. eigenvalues -- 4.59612 4.60360 4.62244 4.63030 4.64943 Alpha virt. eigenvalues -- 4.67326 4.67917 4.68886 4.69997 4.70563 Alpha virt. eigenvalues -- 4.73461 4.76082 4.77631 4.77955 4.82143 Alpha virt. eigenvalues -- 4.83282 4.84316 4.85165 4.86798 4.88471 Alpha virt. eigenvalues -- 4.92077 4.94849 4.95582 4.97509 4.98786 Alpha virt. eigenvalues -- 4.99779 5.00757 5.02057 5.02882 5.03425 Alpha virt. eigenvalues -- 5.05984 5.08321 5.09759 5.10671 5.14457 Alpha virt. eigenvalues -- 5.15805 5.17348 5.17905 5.19304 5.20335 Alpha virt. eigenvalues -- 5.22039 5.24231 5.25663 5.26386 5.27714 Alpha virt. eigenvalues -- 5.29341 5.30042 5.32473 5.33848 5.35767 Alpha virt. eigenvalues -- 5.38098 5.39358 5.40959 5.42946 5.48086 Alpha virt. eigenvalues -- 5.49353 5.53396 5.54496 5.56745 5.58478 Alpha virt. eigenvalues -- 5.61480 5.65661 5.66192 5.67194 5.71186 Alpha virt. eigenvalues -- 5.77959 5.81897 5.86151 5.86734 5.87200 Alpha virt. eigenvalues -- 5.89975 5.91300 5.93228 5.97739 5.98151 Alpha virt. eigenvalues -- 5.98791 6.00196 6.04140 6.08548 6.08744 Alpha virt. eigenvalues -- 6.18255 6.21170 6.25265 6.26513 6.29671 Alpha virt. eigenvalues -- 6.33130 6.34913 6.38031 6.41174 6.46338 Alpha virt. eigenvalues -- 6.47700 6.49740 6.51611 6.53678 6.56633 Alpha virt. eigenvalues -- 6.58921 6.60839 6.61927 6.64770 6.66043 Alpha virt. eigenvalues -- 6.66589 6.70193 6.73249 6.73332 6.77729 Alpha virt. eigenvalues -- 6.79267 6.80884 6.83687 6.91420 6.95823 Alpha virt. eigenvalues -- 6.99088 6.99993 7.03588 7.04892 7.05745 Alpha virt. eigenvalues -- 7.07897 7.12089 7.13034 7.18018 7.21627 Alpha virt. eigenvalues -- 7.23682 7.26316 7.28899 7.33571 7.38526 Alpha virt. eigenvalues -- 7.41801 7.44829 7.48091 7.67078 7.77332 Alpha virt. eigenvalues -- 7.79631 7.86861 7.95847 8.24188 8.32214 Alpha virt. eigenvalues -- 8.40457 13.50131 15.21728 15.49887 15.99798 Alpha virt. eigenvalues -- 17.51435 17.55900 17.81607 18.19899 19.06118 Beta occ. eigenvalues -- -19.37514 -19.31623 -19.31007 -19.30304 -10.36837 Beta occ. eigenvalues -- -10.35070 -10.30366 -10.29701 -10.28621 -1.29021 Beta occ. eigenvalues -- -1.23339 -1.01943 -0.97718 -0.88464 -0.84705 Beta occ. eigenvalues -- -0.80840 -0.73029 -0.67902 -0.64174 -0.61391 Beta occ. eigenvalues -- -0.59376 -0.58129 -0.55713 -0.53972 -0.52771 Beta occ. eigenvalues -- -0.51135 -0.49822 -0.48638 -0.47880 -0.47472 Beta occ. eigenvalues -- -0.45912 -0.43519 -0.42606 -0.38025 -0.35989 Beta occ. eigenvalues -- -0.35742 Beta virt. eigenvalues -- -0.04234 0.02520 0.03360 0.03713 0.04381 Beta virt. eigenvalues -- 0.05362 0.05617 0.05786 0.06411 0.06995 Beta virt. eigenvalues -- 0.07780 0.08212 0.10318 0.10452 0.10694 Beta virt. eigenvalues -- 0.10798 0.11495 0.11969 0.12250 0.12775 Beta virt. eigenvalues -- 0.13159 0.13706 0.14031 0.14408 0.14783 Beta virt. eigenvalues -- 0.14972 0.15348 0.15776 0.15991 0.16427 Beta virt. eigenvalues -- 0.17715 0.19035 0.19288 0.19870 0.20564 Beta virt. eigenvalues -- 0.20766 0.21440 0.21678 0.21861 0.22876 Beta virt. eigenvalues -- 0.23324 0.24168 0.24573 0.24769 0.24859 Beta virt. eigenvalues -- 0.25478 0.25788 0.26554 0.27103 0.27235 Beta virt. eigenvalues -- 0.27506 0.28296 0.28938 0.29325 0.29882 Beta virt. eigenvalues -- 0.30252 0.30800 0.31117 0.31872 0.32324 Beta virt. eigenvalues -- 0.32782 0.33215 0.33812 0.35028 0.35229 Beta virt. eigenvalues -- 0.35356 0.35763 0.36317 0.37368 0.37637 Beta virt. eigenvalues -- 0.38280 0.38813 0.39350 0.39430 0.40122 Beta virt. eigenvalues -- 0.40322 0.41026 0.41475 0.41775 0.41979 Beta virt. eigenvalues -- 0.42423 0.42980 0.43278 0.43808 0.43989 Beta virt. eigenvalues -- 0.44971 0.45258 0.45894 0.46377 0.46632 Beta virt. eigenvalues -- 0.47055 0.48239 0.48513 0.49623 0.50163 Beta virt. eigenvalues -- 0.50383 0.51084 0.51333 0.51773 0.51900 Beta virt. eigenvalues -- 0.52998 0.53570 0.54129 0.54731 0.54972 Beta virt. eigenvalues -- 0.55868 0.56126 0.56717 0.57067 0.57818 Beta virt. eigenvalues -- 0.58468 0.58678 0.59532 0.59875 0.61621 Beta virt. eigenvalues -- 0.61772 0.62483 0.62871 0.63517 0.64033 Beta virt. eigenvalues -- 0.64577 0.65590 0.66522 0.67472 0.68048 Beta virt. eigenvalues -- 0.68293 0.69285 0.71028 0.72053 0.72658 Beta virt. eigenvalues -- 0.73762 0.74277 0.74372 0.74985 0.76303 Beta virt. eigenvalues -- 0.76525 0.77358 0.78499 0.79197 0.79493 Beta virt. eigenvalues -- 0.80752 0.80850 0.81307 0.81630 0.82442 Beta virt. eigenvalues -- 0.83011 0.83900 0.84276 0.85243 0.85928 Beta virt. eigenvalues -- 0.86213 0.87068 0.88301 0.88777 0.89423 Beta virt. eigenvalues -- 0.89781 0.90213 0.91432 0.92127 0.92897 Beta virt. eigenvalues -- 0.93405 0.93666 0.93821 0.94242 0.94616 Beta virt. eigenvalues -- 0.95573 0.96642 0.97015 0.97408 0.98605 Beta virt. eigenvalues -- 0.98741 0.99277 1.00279 1.00568 1.01242 Beta virt. eigenvalues -- 1.01498 1.01881 1.02641 1.03444 1.04352 Beta virt. eigenvalues -- 1.05331 1.06070 1.06787 1.07285 1.07745 Beta virt. eigenvalues -- 1.08404 1.09545 1.10178 1.10882 1.10959 Beta virt. eigenvalues -- 1.11730 1.12399 1.12710 1.14517 1.14913 Beta virt. eigenvalues -- 1.15224 1.16033 1.17090 1.17329 1.18499 Beta virt. eigenvalues -- 1.18727 1.19546 1.20533 1.21383 1.22043 Beta virt. eigenvalues -- 1.22931 1.23652 1.24223 1.24296 1.26094 Beta virt. eigenvalues -- 1.26699 1.27371 1.27468 1.29050 1.29896 Beta virt. eigenvalues -- 1.30256 1.30285 1.32799 1.32984 1.33475 Beta virt. eigenvalues -- 1.34630 1.35406 1.35745 1.36405 1.37710 Beta virt. eigenvalues -- 1.38056 1.38764 1.40854 1.41611 1.42154 Beta virt. eigenvalues -- 1.43286 1.43680 1.44504 1.45858 1.46692 Beta virt. eigenvalues -- 1.47376 1.48239 1.48674 1.49897 1.50950 Beta virt. eigenvalues -- 1.51866 1.52745 1.53313 1.53886 1.54363 Beta virt. eigenvalues -- 1.55090 1.55495 1.56059 1.56400 1.57033 Beta virt. eigenvalues -- 1.58376 1.59399 1.59947 1.60561 1.61014 Beta virt. eigenvalues -- 1.61707 1.61901 1.63105 1.63240 1.64548 Beta virt. eigenvalues -- 1.65389 1.65996 1.66683 1.67945 1.68506 Beta virt. eigenvalues -- 1.68649 1.70873 1.71444 1.72465 1.73364 Beta virt. eigenvalues -- 1.73683 1.74098 1.75525 1.75798 1.76515 Beta virt. eigenvalues -- 1.77278 1.78340 1.79375 1.80127 1.80734 Beta virt. eigenvalues -- 1.81993 1.82747 1.83334 1.84382 1.85934 Beta virt. eigenvalues -- 1.86516 1.87119 1.88366 1.89186 1.89274 Beta virt. eigenvalues -- 1.90612 1.90934 1.91901 1.93995 1.94703 Beta virt. eigenvalues -- 1.95337 1.95916 1.97910 1.98735 1.99818 Beta virt. eigenvalues -- 2.00941 2.01722 2.04123 2.05295 2.05529 Beta virt. eigenvalues -- 2.06291 2.07235 2.07884 2.09533 2.10276 Beta virt. eigenvalues -- 2.11464 2.12100 2.12820 2.13982 2.14240 Beta virt. eigenvalues -- 2.15033 2.17027 2.17512 2.18955 2.19365 Beta virt. eigenvalues -- 2.21075 2.21579 2.22673 2.23734 2.25100 Beta virt. eigenvalues -- 2.25480 2.27368 2.28394 2.29083 2.30689 Beta virt. eigenvalues -- 2.31812 2.32992 2.33409 2.35014 2.36923 Beta virt. eigenvalues -- 2.37665 2.39355 2.39916 2.41416 2.42716 Beta virt. eigenvalues -- 2.44005 2.45114 2.47062 2.48464 2.49812 Beta virt. eigenvalues -- 2.51816 2.52495 2.53784 2.55662 2.56614 Beta virt. eigenvalues -- 2.58276 2.59190 2.61489 2.62464 2.63459 Beta virt. eigenvalues -- 2.64022 2.65496 2.67394 2.68252 2.71577 Beta virt. eigenvalues -- 2.72547 2.75612 2.77816 2.79178 2.80174 Beta virt. eigenvalues -- 2.82730 2.84481 2.86730 2.89271 2.90993 Beta virt. eigenvalues -- 2.92396 2.92952 2.96389 2.97464 2.98646 Beta virt. eigenvalues -- 3.00025 3.02352 3.04557 3.06166 3.07460 Beta virt. eigenvalues -- 3.09961 3.13270 3.15378 3.17634 3.18917 Beta virt. eigenvalues -- 3.21536 3.22101 3.23386 3.24497 3.26210 Beta virt. eigenvalues -- 3.27862 3.30488 3.32046 3.32888 3.34504 Beta virt. eigenvalues -- 3.35655 3.37144 3.38741 3.41562 3.42779 Beta virt. eigenvalues -- 3.43835 3.45342 3.45856 3.47876 3.48817 Beta virt. eigenvalues -- 3.49563 3.50457 3.51781 3.53311 3.53422 Beta virt. eigenvalues -- 3.55000 3.55843 3.56618 3.59104 3.59586 Beta virt. eigenvalues -- 3.60827 3.62161 3.63016 3.63819 3.66425 Beta virt. eigenvalues -- 3.66848 3.69702 3.69885 3.72195 3.72763 Beta virt. eigenvalues -- 3.73681 3.76717 3.76887 3.77360 3.80017 Beta virt. eigenvalues -- 3.80512 3.82406 3.82741 3.83641 3.85901 Beta virt. eigenvalues -- 3.87439 3.89703 3.90575 3.91370 3.92169 Beta virt. eigenvalues -- 3.94153 3.95228 3.97569 3.99703 4.00061 Beta virt. eigenvalues -- 4.00570 4.03090 4.03818 4.05466 4.05995 Beta virt. eigenvalues -- 4.07135 4.07419 4.09072 4.10359 4.11316 Beta virt. eigenvalues -- 4.12791 4.14090 4.15149 4.15806 4.17410 Beta virt. eigenvalues -- 4.19892 4.20734 4.22180 4.23962 4.25294 Beta virt. eigenvalues -- 4.26903 4.29982 4.30949 4.32273 4.34037 Beta virt. eigenvalues -- 4.35611 4.36963 4.37675 4.38630 4.41735 Beta virt. eigenvalues -- 4.43218 4.45907 4.46662 4.47378 4.49059 Beta virt. eigenvalues -- 4.50299 4.52241 4.53275 4.55022 4.57677 Beta virt. eigenvalues -- 4.58481 4.59883 4.60473 4.62619 4.63365 Beta virt. eigenvalues -- 4.65028 4.67637 4.68009 4.68971 4.70030 Beta virt. eigenvalues -- 4.70761 4.73516 4.76374 4.78065 4.78223 Beta virt. eigenvalues -- 4.82400 4.83423 4.84667 4.85343 4.86830 Beta virt. eigenvalues -- 4.88636 4.92161 4.94899 4.95618 4.97596 Beta virt. eigenvalues -- 4.98913 4.99819 5.00795 5.02391 5.02909 Beta virt. eigenvalues -- 5.03558 5.06082 5.08367 5.09806 5.10799 Beta virt. eigenvalues -- 5.14515 5.15844 5.17387 5.18152 5.19351 Beta virt. eigenvalues -- 5.20426 5.22069 5.24346 5.25706 5.26432 Beta virt. eigenvalues -- 5.27749 5.29402 5.30114 5.32533 5.33946 Beta virt. eigenvalues -- 5.35823 5.38220 5.39397 5.41050 5.43012 Beta virt. eigenvalues -- 5.48240 5.49376 5.53448 5.54520 5.56758 Beta virt. eigenvalues -- 5.58529 5.61580 5.65757 5.66331 5.67211 Beta virt. eigenvalues -- 5.71285 5.78192 5.82048 5.86615 5.86985 Beta virt. eigenvalues -- 5.87839 5.90097 5.91411 5.93356 5.97846 Beta virt. eigenvalues -- 5.98377 5.99696 6.01590 6.04625 6.08771 Beta virt. eigenvalues -- 6.09423 6.18421 6.22562 6.28685 6.30366 Beta virt. eigenvalues -- 6.31735 6.33424 6.35195 6.38430 6.41418 Beta virt. eigenvalues -- 6.47763 6.48357 6.51425 6.52210 6.54598 Beta virt. eigenvalues -- 6.56886 6.59367 6.61218 6.62192 6.65195 Beta virt. eigenvalues -- 6.67361 6.67840 6.71215 6.73901 6.74457 Beta virt. eigenvalues -- 6.81028 6.82229 6.82952 6.85761 6.92707 Beta virt. eigenvalues -- 6.96120 6.99703 7.02512 7.04500 7.05951 Beta virt. eigenvalues -- 7.07623 7.08426 7.12843 7.13341 7.20757 Beta virt. eigenvalues -- 7.23310 7.24487 7.27094 7.29494 7.35457 Beta virt. eigenvalues -- 7.39645 7.42224 7.47283 7.48843 7.67122 Beta virt. eigenvalues -- 7.77381 7.80441 7.87018 7.97105 8.24232 Beta virt. eigenvalues -- 8.33221 8.40488 13.53021 15.22067 15.50869 Beta virt. eigenvalues -- 15.99845 17.51451 17.55893 17.81608 18.19904 Beta virt. eigenvalues -- 19.06131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.352712 0.374840 -0.002864 -0.006187 0.011739 0.003299 2 C 0.374840 6.506002 0.436411 0.461694 -0.484466 -0.163309 3 H -0.002864 0.436411 0.393573 0.002520 -0.050029 -0.012342 4 H -0.006187 0.461694 0.002520 0.375622 -0.073514 -0.025441 5 C 0.011739 -0.484466 -0.050029 -0.073514 5.642555 0.429026 6 H 0.003299 -0.163309 -0.012342 -0.025441 0.429026 0.596117 7 C 0.008340 0.093808 -0.011008 0.006195 -0.049995 -0.059730 8 H 0.004403 -0.100236 -0.036524 -0.004348 -0.043084 0.034285 9 H -0.020690 0.034054 0.006148 0.002858 0.043845 -0.021016 10 C 0.005441 -0.031578 0.000337 -0.002409 0.046830 0.020243 11 H 0.001473 0.003288 -0.000075 0.000016 -0.043988 -0.003868 12 C 0.001808 -0.007532 0.000014 -0.000461 -0.070363 0.004536 13 H 0.000320 0.001292 -0.000215 0.000131 -0.007772 -0.003567 14 H 0.001117 -0.002529 -0.000507 -0.000601 -0.011301 -0.012850 15 H -0.000458 -0.000958 0.000229 0.000065 0.013412 0.005724 16 O -0.010601 0.097923 0.026656 0.030542 -0.246649 -0.099291 17 O 0.000789 -0.009812 -0.002763 -0.004526 0.002121 -0.027573 18 H 0.000069 0.004770 -0.000489 -0.000406 -0.018066 0.007631 19 O -0.000363 0.005559 -0.000338 0.000286 0.019735 -0.011365 20 O 0.000019 0.004284 0.000259 0.000095 0.005286 -0.002508 7 8 9 10 11 12 1 H 0.008340 0.004403 -0.020690 0.005441 0.001473 0.001808 2 C 0.093808 -0.100236 0.034054 -0.031578 0.003288 -0.007532 3 H -0.011008 -0.036524 0.006148 0.000337 -0.000075 0.000014 4 H 0.006195 -0.004348 0.002858 -0.002409 0.000016 -0.000461 5 C -0.049995 -0.043084 0.043845 0.046830 -0.043988 -0.070363 6 H -0.059730 0.034285 -0.021016 0.020243 -0.003868 0.004536 7 C 6.174161 0.371604 0.355657 -0.232107 -0.222076 0.078918 8 H 0.371604 0.664555 -0.075431 -0.023264 -0.015635 0.019089 9 H 0.355657 -0.075431 0.575622 -0.094708 -0.119755 0.004032 10 C -0.232107 -0.023264 -0.094708 5.860988 0.318620 -0.241217 11 H -0.222076 -0.015635 -0.119755 0.318620 0.995823 -0.106900 12 C 0.078918 0.019089 0.004032 -0.241217 -0.106900 6.115515 13 H 0.027036 0.001418 -0.002391 -0.013236 -0.001990 0.367687 14 H -0.050521 0.009668 -0.014276 0.049970 0.009929 0.300057 15 H 0.010314 -0.003609 0.012409 -0.064333 -0.065528 0.493403 16 O 0.113400 0.007302 -0.011710 0.014206 0.007635 0.011383 17 O -0.026324 -0.003148 0.002845 -0.010813 0.002352 -0.007250 18 H 0.008318 0.003691 -0.000212 -0.023808 0.004635 0.017978 19 O 0.074877 -0.043369 0.030299 0.029631 -0.222625 0.031000 20 O 0.033573 -0.038261 0.012432 -0.071469 -0.000183 -0.007555 13 14 15 16 17 18 1 H 0.000320 0.001117 -0.000458 -0.010601 0.000789 0.000069 2 C 0.001292 -0.002529 -0.000958 0.097923 -0.009812 0.004770 3 H -0.000215 -0.000507 0.000229 0.026656 -0.002763 -0.000489 4 H 0.000131 -0.000601 0.000065 0.030542 -0.004526 -0.000406 5 C -0.007772 -0.011301 0.013412 -0.246649 0.002121 -0.018066 6 H -0.003567 -0.012850 0.005724 -0.099291 -0.027573 0.007631 7 C 0.027036 -0.050521 0.010314 0.113400 -0.026324 0.008318 8 H 0.001418 0.009668 -0.003609 0.007302 -0.003148 0.003691 9 H -0.002391 -0.014276 0.012409 -0.011710 0.002845 -0.000212 10 C -0.013236 0.049970 -0.064333 0.014206 -0.010813 -0.023808 11 H -0.001990 0.009929 -0.065528 0.007635 0.002352 0.004635 12 C 0.367687 0.300057 0.493403 0.011383 -0.007250 0.017978 13 H 0.350781 -0.014210 -0.000722 0.001025 0.001999 0.000038 14 H -0.014210 0.462049 -0.052363 0.004248 -0.025428 0.003730 15 H -0.000722 -0.052363 0.492679 -0.002679 0.003123 -0.001810 16 O 0.001025 0.004248 -0.002679 8.778283 -0.214673 0.026122 17 O 0.001999 -0.025428 0.003123 -0.214673 8.550266 0.172469 18 H 0.000038 0.003730 -0.001810 0.026122 0.172469 0.566377 19 O -0.001257 -0.000088 0.023545 0.001591 -0.015898 -0.024523 20 O 0.000373 -0.001320 -0.004871 -0.001407 0.006739 0.007385 19 20 1 H -0.000363 0.000019 2 C 0.005559 0.004284 3 H -0.000338 0.000259 4 H 0.000286 0.000095 5 C 0.019735 0.005286 6 H -0.011365 -0.002508 7 C 0.074877 0.033573 8 H -0.043369 -0.038261 9 H 0.030299 0.012432 10 C 0.029631 -0.071469 11 H -0.222625 -0.000183 12 C 0.031000 -0.007555 13 H -0.001257 0.000373 14 H -0.000088 -0.001320 15 H 0.023545 -0.004871 16 O 0.001591 -0.001407 17 O -0.015898 0.006739 18 H -0.024523 0.007385 19 O 8.649077 -0.321931 20 O -0.321931 8.785110 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000073 -0.000776 -0.000075 0.000643 0.000681 0.000539 2 C -0.000776 0.004639 -0.001531 -0.000766 -0.007191 -0.002486 3 H -0.000075 -0.001531 -0.000449 0.000573 0.000946 0.000265 4 H 0.000643 -0.000766 0.000573 0.000368 -0.000031 0.000977 5 C 0.000681 -0.007191 0.000946 -0.000031 0.011476 0.001200 6 H 0.000539 -0.002486 0.000265 0.000977 0.001200 0.003985 7 C 0.000718 0.001418 -0.000993 -0.000721 -0.004846 -0.003180 8 H 0.000594 -0.001829 0.000480 0.000310 0.006543 0.000702 9 H -0.002520 0.006510 -0.000096 -0.000795 -0.010466 -0.003333 10 C 0.000202 -0.000021 0.000672 0.000015 0.002543 0.002348 11 H 0.000102 0.000092 -0.000028 0.000037 0.000782 0.000229 12 C -0.000018 0.001115 0.000087 0.000006 -0.000160 -0.000979 13 H 0.000083 -0.000094 -0.000029 -0.000001 0.001396 -0.000449 14 H -0.000053 0.000083 -0.000037 -0.000020 0.000141 0.000030 15 H -0.000010 0.000119 0.000049 -0.000011 -0.000602 0.000216 16 O -0.000059 0.001609 -0.000024 -0.000514 -0.000416 -0.000434 17 O 0.000000 0.000339 0.000023 0.000112 -0.000177 -0.000055 18 H 0.000005 0.000181 0.000050 -0.000059 0.000153 0.000037 19 O 0.000153 -0.002225 -0.000099 0.000262 -0.002119 0.000357 20 O -0.000070 0.000395 -0.000009 -0.000113 0.000416 -0.000173 7 8 9 10 11 12 1 H 0.000718 0.000594 -0.002520 0.000202 0.000102 -0.000018 2 C 0.001418 -0.001829 0.006510 -0.000021 0.000092 0.001115 3 H -0.000993 0.000480 -0.000096 0.000672 -0.000028 0.000087 4 H -0.000721 0.000310 -0.000795 0.000015 0.000037 0.000006 5 C -0.004846 0.006543 -0.010466 0.002543 0.000782 -0.000160 6 H -0.003180 0.000702 -0.003333 0.002348 0.000229 -0.000979 7 C 0.020606 -0.003632 0.003864 -0.001325 -0.002925 0.010649 8 H -0.003632 -0.003154 -0.009887 0.009152 0.000192 -0.004476 9 H 0.003864 -0.009887 0.036884 -0.019270 -0.008915 0.008358 10 C -0.001325 0.009152 -0.019270 0.020350 0.018351 -0.026502 11 H -0.002925 0.000192 -0.008915 0.018351 0.026825 -0.016683 12 C 0.010649 -0.004476 0.008358 -0.026502 -0.016683 0.017042 13 H -0.005458 0.000445 -0.002278 0.010756 0.002686 -0.004991 14 H 0.003017 -0.000181 -0.000695 0.005299 0.000452 -0.006039 15 H 0.001550 -0.000876 0.003408 -0.033587 -0.008878 0.019147 16 O 0.001486 -0.001443 0.001283 -0.001502 -0.000311 0.000096 17 O 0.001249 -0.000296 0.000125 -0.001642 -0.000303 0.000277 18 H 0.000509 -0.000398 0.000236 -0.000163 -0.000675 -0.000262 19 O -0.004809 0.005552 -0.008694 -0.004097 -0.007624 0.008347 20 O -0.000273 0.001317 0.004024 0.003711 0.001974 -0.004098 13 14 15 16 17 18 1 H 0.000083 -0.000053 -0.000010 -0.000059 0.000000 0.000005 2 C -0.000094 0.000083 0.000119 0.001609 0.000339 0.000181 3 H -0.000029 -0.000037 0.000049 -0.000024 0.000023 0.000050 4 H -0.000001 -0.000020 -0.000011 -0.000514 0.000112 -0.000059 5 C 0.001396 0.000141 -0.000602 -0.000416 -0.000177 0.000153 6 H -0.000449 0.000030 0.000216 -0.000434 -0.000055 0.000037 7 C -0.005458 0.003017 0.001550 0.001486 0.001249 0.000509 8 H 0.000445 -0.000181 -0.000876 -0.001443 -0.000296 -0.000398 9 H -0.002278 -0.000695 0.003408 0.001283 0.000125 0.000236 10 C 0.010756 0.005299 -0.033587 -0.001502 -0.001642 -0.000163 11 H 0.002686 0.000452 -0.008878 -0.000311 -0.000303 -0.000675 12 C -0.004991 -0.006039 0.019147 0.000096 0.000277 -0.000262 13 H -0.000378 0.004862 -0.006814 -0.000004 -0.000058 0.000032 14 H 0.004862 -0.003414 -0.003391 -0.000069 -0.000055 -0.000192 15 H -0.006814 -0.003391 0.023926 0.000135 0.000345 0.000368 16 O -0.000004 -0.000069 0.000135 -0.000632 0.000187 0.000006 17 O -0.000058 -0.000055 0.000345 0.000187 0.003815 -0.000246 18 H 0.000032 -0.000192 0.000368 0.000006 -0.000246 -0.001149 19 O -0.000118 -0.000924 0.010020 -0.000894 -0.000278 0.000966 20 O 0.000067 -0.000006 -0.002101 0.001061 0.000804 0.000665 19 20 1 H 0.000153 -0.000070 2 C -0.002225 0.000395 3 H -0.000099 -0.000009 4 H 0.000262 -0.000113 5 C -0.002119 0.000416 6 H 0.000357 -0.000173 7 C -0.004809 -0.000273 8 H 0.005552 0.001317 9 H -0.008694 0.004024 10 C -0.004097 0.003711 11 H -0.007624 0.001974 12 C 0.008347 -0.004098 13 H -0.000118 0.000067 14 H -0.000924 -0.000006 15 H 0.010020 -0.002101 16 O -0.000894 0.001061 17 O -0.000278 0.000804 18 H 0.000966 0.000665 19 O 0.440473 -0.166795 20 O -0.166795 0.881235 Mulliken charges and spin densities: 1 2 1 H 0.274793 0.000210 2 C -1.223504 -0.000418 3 H 0.251007 -0.000226 4 H 0.237869 0.000272 5 C 0.884679 0.000266 6 H 0.341998 -0.000205 7 C -0.704439 0.016905 8 H 0.270894 -0.000885 9 H 0.279990 -0.002256 10 C 0.462675 -0.014710 11 H 0.458852 0.005381 12 C -1.004140 0.000918 13 H 0.293260 -0.000345 14 H 0.345225 -0.001190 15 H 0.142430 0.003011 16 O -0.533305 -0.000438 17 O -0.394494 0.004165 18 H 0.246101 0.000064 19 O -0.223842 0.267452 20 O -0.406048 0.722031 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.459836 -0.000163 5 C 1.226677 0.000062 7 C -0.153554 0.013764 10 C 0.921526 -0.009329 12 C -0.223226 0.002394 16 O -0.533305 -0.000438 17 O -0.148393 0.004228 19 O -0.223842 0.267452 20 O -0.406048 0.722031 Electronic spatial extent (au): = 1294.0481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0549 Y= -3.8802 Z= 0.6205 Tot= 3.9298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3469 YY= -55.1640 ZZ= -56.6913 XY= 1.0120 XZ= 4.2675 YZ= -0.4217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3871 YY= 0.5701 ZZ= -0.9572 XY= 1.0120 XZ= 4.2675 YZ= -0.4217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0717 YYY= 5.9385 ZZZ= -0.7297 XYY= 8.6191 XXY= -5.9836 XXZ= 6.0569 XZZ= -0.1606 YZZ= 0.1038 YYZ= -0.9994 XYZ= 4.2762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.0673 YYYY= -388.8659 ZZZZ= -334.8862 XXXY= -12.1497 XXXZ= -2.4176 YYYX= 12.1735 YYYZ= -0.5571 ZZZX= -2.8085 ZZZY= -1.8425 XXYY= -222.3142 XXZZ= -210.2386 YYZZ= -127.5531 XXYZ= 5.3017 YYXZ= 2.1272 ZZXY= -1.5188 N-N= 5.119086612517D+02 E-N=-2.190593087935D+03 KE= 4.950186911409D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03840 0.01370 0.01281 2 C(13) 0.00045 0.50857 0.18147 0.16964 3 H(1) -0.00001 -0.02405 -0.00858 -0.00802 4 H(1) 0.00005 0.20359 0.07265 0.06791 5 C(13) -0.00054 -0.60525 -0.21597 -0.20189 6 H(1) 0.00014 0.63849 0.22783 0.21298 7 C(13) 0.00537 6.03445 2.15324 2.01288 8 H(1) -0.00033 -1.49515 -0.53351 -0.49873 9 H(1) -0.00003 -0.11618 -0.04146 -0.03875 10 C(13) -0.00979 -11.00345 -3.92631 -3.67036 11 H(1) 0.00256 11.42405 4.07639 3.81065 12 C(13) 0.00086 0.96646 0.34486 0.32238 13 H(1) -0.00026 -1.15115 -0.41076 -0.38398 14 H(1) -0.00014 -0.63560 -0.22680 -0.21201 15 H(1) -0.00008 -0.33877 -0.12088 -0.11300 16 O(17) -0.00006 0.03938 0.01405 0.01314 17 O(17) 0.00020 -0.12173 -0.04344 -0.04061 18 H(1) -0.00029 -1.31053 -0.46763 -0.43714 19 O(17) 0.04014 -24.33269 -8.68251 -8.11651 20 O(17) 0.03922 -23.77285 -8.48274 -7.92977 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001375 -0.000395 -0.000980 2 Atom 0.002663 -0.001227 -0.001435 3 Atom 0.002468 -0.001232 -0.001235 4 Atom 0.001579 -0.000815 -0.000763 5 Atom 0.004611 -0.002401 -0.002210 6 Atom 0.002028 -0.001522 -0.000506 7 Atom 0.011738 -0.009288 -0.002450 8 Atom 0.006600 -0.001531 -0.005070 9 Atom -0.000037 0.003274 -0.003237 10 Atom -0.005179 0.008905 -0.003726 11 Atom -0.010822 0.018718 -0.007896 12 Atom -0.004291 0.000121 0.004170 13 Atom -0.001934 0.001517 0.000417 14 Atom -0.002523 -0.002659 0.005182 15 Atom -0.004032 -0.000048 0.004080 16 Atom 0.006332 -0.003065 -0.003266 17 Atom 0.008607 -0.005324 -0.003284 18 Atom 0.001535 -0.001974 0.000439 19 Atom 1.240215 -0.500247 -0.739969 20 Atom 2.443335 -1.068195 -1.375140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001206 -0.000200 -0.000088 2 Atom 0.000911 -0.000205 -0.000097 3 Atom 0.000753 0.000527 0.000055 4 Atom 0.000332 -0.000414 -0.000045 5 Atom 0.002323 -0.001985 -0.000643 6 Atom 0.001565 -0.002609 -0.000878 7 Atom 0.011349 0.014666 0.001828 8 Atom 0.010708 0.003159 0.001427 9 Atom 0.004394 0.000082 -0.000617 10 Atom 0.011517 -0.001515 -0.007555 11 Atom 0.002307 -0.000210 -0.004088 12 Atom 0.002395 -0.003754 -0.007413 13 Atom 0.001192 -0.001102 -0.003296 14 Atom 0.001346 -0.003571 -0.003783 15 Atom -0.001199 0.001694 -0.006181 16 Atom -0.001692 -0.002837 0.000177 17 Atom -0.014141 -0.014512 0.009583 18 Atom -0.008699 -0.011124 0.008302 19 Atom -0.698531 0.429921 -0.158283 20 Atom -1.328732 0.829394 -0.263735 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.541 -0.193 -0.180 -0.4100 0.7187 -0.5616 1 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.2005 0.5297 0.8242 Bcc 0.0020 1.068 0.381 0.356 0.8898 0.4505 -0.0731 Baa -0.0015 -0.200 -0.071 -0.067 -0.1033 0.6418 0.7599 2 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 -0.1983 0.7354 -0.6480 Bcc 0.0029 0.386 0.138 0.129 0.9747 0.2176 -0.0513 Baa -0.0014 -0.748 -0.267 -0.250 -0.2286 0.8725 0.4319 3 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 -0.0348 -0.4507 0.8920 Bcc 0.0027 1.433 0.511 0.478 0.9729 0.1888 0.1334 Baa -0.0009 -0.461 -0.165 -0.154 -0.1822 0.9248 -0.3341 4 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 0.1104 0.3569 0.9276 Bcc 0.0017 0.904 0.323 0.302 0.9770 0.1321 -0.1672 Baa -0.0031 -0.417 -0.149 -0.139 -0.2599 0.9591 0.1122 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.2717 -0.0388 0.9616 Bcc 0.0059 0.785 0.280 0.262 0.9266 0.2804 -0.2505 Baa -0.0022 -1.173 -0.418 -0.391 0.5762 -0.5533 0.6015 6 H(1) Bbb -0.0020 -1.079 -0.385 -0.360 0.0991 0.7778 0.6206 Bcc 0.0042 2.252 0.804 0.751 0.8112 0.2980 -0.5031 Baa -0.0165 -2.209 -0.788 -0.737 -0.5264 0.7166 0.4576 7 C(13) Bbb -0.0079 -1.056 -0.377 -0.352 -0.1998 -0.6274 0.7526 Bcc 0.0243 3.264 1.165 1.089 0.8264 0.3048 0.4734 Baa -0.0090 -4.818 -1.719 -1.607 -0.5803 0.7950 0.1764 8 H(1) Bbb -0.0056 -2.962 -1.057 -0.988 -0.0380 -0.2428 0.9693 Bcc 0.0146 7.780 2.776 2.595 0.8135 0.5558 0.1711 Baa -0.0036 -1.919 -0.685 -0.640 -0.4956 0.3869 0.7776 9 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.6583 -0.4167 0.6269 Bcc 0.0063 3.381 1.206 1.128 0.5665 0.8226 -0.0482 Baa -0.0125 -1.673 -0.597 -0.558 0.7782 -0.5354 -0.3281 10 C(13) Bbb -0.0054 -0.726 -0.259 -0.242 0.4482 0.1077 0.8874 Bcc 0.0179 2.398 0.856 0.800 0.4398 0.8377 -0.3239 Baa -0.0110 -5.872 -2.095 -1.959 0.9957 -0.0831 -0.0421 11 H(1) Bbb -0.0085 -4.537 -1.619 -1.513 0.0537 0.1439 0.9881 Bcc 0.0195 10.409 3.714 3.472 0.0760 0.9861 -0.1477 Baa -0.0059 -0.794 -0.283 -0.265 0.6945 0.4315 0.5758 12 C(13) Bbb -0.0052 -0.697 -0.249 -0.233 -0.6641 0.6925 0.2819 Bcc 0.0111 1.491 0.532 0.497 -0.2770 -0.5781 0.7675 Baa -0.0024 -1.293 -0.461 -0.431 0.5729 0.4169 0.7057 13 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 0.7845 -0.5282 -0.3249 Bcc 0.0047 2.510 0.896 0.837 0.2373 0.7397 -0.6296 Baa -0.0042 -2.246 -0.801 -0.749 0.2437 0.8639 0.4407 14 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 0.9088 -0.3621 0.2071 Bcc 0.0081 4.312 1.539 1.438 -0.3385 -0.3501 0.8734 Baa -0.0045 -2.402 -0.857 -0.801 -0.1246 0.7933 0.5959 15 H(1) Bbb -0.0044 -2.328 -0.831 -0.777 0.9794 0.1945 -0.0541 Bcc 0.0089 4.730 1.688 1.578 0.1589 -0.5769 0.8012 Baa -0.0041 0.299 0.107 0.100 0.2956 0.3185 0.9007 16 O(17) Bbb -0.0032 0.235 0.084 0.078 0.0613 0.9345 -0.3506 Bcc 0.0074 -0.534 -0.190 -0.178 0.9533 -0.1588 -0.2567 Baa -0.0143 1.033 0.369 0.345 0.3538 0.8845 -0.3041 17 O(17) Bbb -0.0130 0.942 0.336 0.314 0.5783 0.0486 0.8144 Bcc 0.0273 -1.975 -0.705 -0.659 0.7351 -0.4640 -0.4943 Baa -0.0102 -5.416 -1.933 -1.807 0.6858 -0.0094 0.7278 18 H(1) Bbb -0.0089 -4.729 -1.687 -1.577 0.3674 0.8676 -0.3350 Bcc 0.0190 10.145 3.620 3.384 0.6283 -0.4971 -0.5984 Baa -0.8311 60.135 21.458 20.059 -0.1570 0.1365 0.9781 19 O(17) Bbb -0.7454 53.938 19.246 17.992 0.3454 0.9355 -0.0752 Bcc 1.5765 -114.073 -40.704 -38.051 0.9252 -0.3260 0.1940 Baa -1.5510 112.228 40.046 37.435 -0.2821 -0.2743 0.9193 20 O(17) Bbb -1.5092 109.204 38.967 36.426 0.2338 0.9097 0.3432 Bcc 3.0602 -221.432 -79.013 -73.862 0.9304 -0.3118 0.1925 --------------------------------------------------------------------------------- 1\1\GINC-NODE372\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.8557335 4,-1.7021843598,0.5795133293\C,2.7006994629,-0.6238496619,0.5735738347 \H,2.704252079,-0.270897636,1.6053311657\H,3.5262022051,-0.1530824809, 0.0442109551\C,1.3817849815,-0.2845134021,-0.1004843496\H,1.413760007, -0.5975184123,-1.1464510451\C,0.2197230873,-0.9566510631,0.6343529551\ H,0.1916270473,-0.5861899797,1.6612815888\H,0.4444003772,-2.0246694544 ,0.6946965086\C,-1.18480057,-0.8546270161,0.0563676012\H,-1.8485635861 ,-1.4768252741,0.6561935044\C,-1.3237800611,-1.1856562426,-1.412822647 7\H,-0.9332778909,-2.1869303345,-1.5932610091\H,-0.7669210772,-0.48289 71072,-2.0293084008\H,-2.3698550715,-1.1664935105,-1.7129123518\O,1.31 42002135,1.1376304823,-0.0749402801\O,0.5002529778,1.5959559136,-1.145 6847121\H,-0.3481734676,1.7396780514,-0.7067465067\O,-1.7107296682,0.5 053445574,0.2188121004\O,-2.027470586,0.7688069309,1.4524367596\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8653295\S2=0.754547\S2-1=0.\S2A= 0.750014\RMSD=7.695e-09\RMSF=9.867e-06\Dipole=0.0211929,-1.5296168,-0. 2242692\Quadrupole=0.3144455,0.4313596,-0.7458051,-0.7097873,3.1779689 ,0.3026429\PG=C01 [X(C5H11O4)]\\@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 2 days 23 hours 22 minutes 6.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:22:49 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r017.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.85573354,-1.7021843598,0.5795133293 C,0,2.7006994629,-0.6238496619,0.5735738347 H,0,2.704252079,-0.270897636,1.6053311657 H,0,3.5262022051,-0.1530824809,0.0442109551 C,0,1.3817849815,-0.2845134021,-0.1004843496 H,0,1.413760007,-0.5975184123,-1.1464510451 C,0,0.2197230873,-0.9566510631,0.6343529551 H,0,0.1916270473,-0.5861899797,1.6612815888 H,0,0.4444003772,-2.0246694544,0.6946965086 C,0,-1.18480057,-0.8546270161,0.0563676012 H,0,-1.8485635861,-1.4768252741,0.6561935044 C,0,-1.3237800611,-1.1856562426,-1.4128226477 H,0,-0.9332778909,-2.1869303345,-1.5932610091 H,0,-0.7669210772,-0.4828971072,-2.0293084008 H,0,-2.3698550715,-1.1664935105,-1.7129123518 O,0,1.3142002135,1.1376304823,-0.0749402801 O,0,0.5002529778,1.5959559136,-1.1456847121 H,0,-0.3481734676,1.7396780514,-0.7067465067 O,0,-1.7107296682,0.5053445574,0.2188121004 O,0,-2.027470586,0.7688069309,1.4524367596 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5196 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5304 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.424 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5222 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5124 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4671 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0881 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4209 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.966 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3006 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3458 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8457 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3022 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5354 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.503 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2529 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.596 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 110.3643 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.8485 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.8657 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.744 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.2018 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.788 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.4311 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 119.2653 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.5488 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.0939 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 106.0278 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 108.3454 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.0377 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.5387 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7176 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 104.4755 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 106.1111 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.2089 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 111.2217 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.6274 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.4338 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.3556 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.9212 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.6215 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.0457 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.3394 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.1576 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.2152 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.5654 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.0645 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.5627 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.6567 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.0822 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.455 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.3257 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 60.9387 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -54.0322 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -174.5416 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -177.4375 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.5917 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -52.9177 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -56.2232 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -171.1941 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 68.2965 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 153.871 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 37.1828 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -85.7759 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 174.1404 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 48.9143 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -71.9395 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -61.0054 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 173.7684 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 52.9146 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 52.9252 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -72.301 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 166.8452 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 56.057 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -63.5799 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 175.2317 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -67.95 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 172.4131 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 51.2247 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) 179.256 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 59.6191 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -61.5693 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -72.8632 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 43.4866 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 160.5428 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 98.0089 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.855734 -1.702184 0.579513 2 6 0 2.700699 -0.623850 0.573574 3 1 0 2.704252 -0.270898 1.605331 4 1 0 3.526202 -0.153082 0.044211 5 6 0 1.381785 -0.284513 -0.100484 6 1 0 1.413760 -0.597518 -1.146451 7 6 0 0.219723 -0.956651 0.634353 8 1 0 0.191627 -0.586190 1.661282 9 1 0 0.444400 -2.024669 0.694697 10 6 0 -1.184801 -0.854627 0.056368 11 1 0 -1.848564 -1.476825 0.656194 12 6 0 -1.323780 -1.185656 -1.412823 13 1 0 -0.933278 -2.186930 -1.593261 14 1 0 -0.766921 -0.482897 -2.029308 15 1 0 -2.369855 -1.166494 -1.712912 16 8 0 1.314200 1.137630 -0.074940 17 8 0 0.500253 1.595956 -1.145685 18 1 0 -0.348173 1.739678 -0.706747 19 8 0 -1.710730 0.505345 0.218812 20 8 0 -2.027471 0.768807 1.452437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089439 0.000000 3 H 1.767436 1.090464 0.000000 4 H 1.770817 1.087797 1.768213 0.000000 5 C 2.155159 1.519552 2.158451 2.153308 0.000000 6 H 2.505699 2.148346 3.056854 2.465281 1.092264 7 C 2.739960 2.503936 2.754259 3.453519 1.530406 8 H 3.084336 2.734954 2.532948 3.731205 2.147395 9 H 2.435527 2.658543 3.001983 3.663806 2.130527 10 C 4.161484 3.926560 4.226672 4.762968 2.633817 11 H 4.710316 4.629275 4.804504 5.569105 3.525524 12 C 4.658813 4.523034 5.115768 5.168315 3.139167 13 H 4.394603 4.510453 5.209011 5.167670 3.347699 14 H 4.627768 4.338117 5.030367 4.779034 2.894245 15 H 5.731401 5.588650 6.128572 6.235221 4.177633 16 O 3.296844 2.333616 2.596056 2.563804 1.423978 17 O 4.404807 3.567261 3.988840 3.692067 2.325018 18 H 4.875028 4.064617 4.324976 4.376901 2.730872 19 O 5.084867 4.567455 4.692233 5.281048 3.207721 20 O 5.541974 5.006744 4.847016 5.803125 3.891538 6 7 8 9 10 6 H 0.000000 7 C 2.173928 0.000000 8 H 3.062205 1.092068 0.000000 9 H 2.523141 1.093062 1.751401 0.000000 10 C 2.874960 1.522223 2.131281 2.104937 0.000000 11 H 3.829551 2.132808 2.442501 2.357817 1.089726 12 C 2.812647 2.574058 3.479358 2.876116 1.512420 13 H 2.869574 2.793790 3.797345 2.675645 2.135315 14 H 2.355408 2.879757 3.814438 3.356272 2.159364 15 H 3.867862 3.501372 4.275877 3.801721 2.152200 16 O 2.041761 2.467183 2.691876 3.368833 3.198646 17 O 2.376095 3.124585 3.568763 4.061902 3.207755 18 H 2.959770 3.064514 3.362827 4.094207 2.830673 19 O 3.583669 2.456981 2.625096 3.357383 1.467144 20 O 4.523619 2.948957 2.608453 3.806288 2.301008 11 12 13 14 15 11 H 0.000000 12 C 2.154299 0.000000 13 H 2.530226 1.089771 0.000000 14 H 3.061007 1.088125 1.766788 0.000000 15 H 2.445550 1.088436 1.766171 1.771104 0.000000 16 O 4.168094 3.761187 4.290590 3.282793 4.643727 17 O 4.266812 3.337038 4.070082 2.590010 4.023729 18 H 3.801930 3.163532 4.067740 2.619992 3.680407 19 O 2.034526 2.381480 3.337122 2.630863 2.638380 20 O 2.389325 3.539042 4.382912 3.908746 3.725862 16 17 18 19 20 16 O 0.000000 17 O 1.420938 0.000000 18 H 1.877532 0.965997 0.000000 19 O 3.104235 2.817752 2.058348 0.000000 20 O 3.692652 3.718037 2.902534 1.300603 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 1 0 -2.849461 -1.706879 -0.566782 2 6 0 -2.694818 -0.628498 -0.574268 3 1 0 -2.694250 -0.289029 -1.610546 4 1 0 -3.522648 -0.151192 -0.054481 5 6 0 -1.378799 -0.279884 0.100716 6 1 0 -1.414966 -0.579238 1.150535 7 6 0 -0.213500 -0.961090 -0.620518 8 1 0 -0.181310 -0.604039 -1.652066 9 1 0 -0.437566 -2.029892 -0.667852 10 6 0 1.188602 -0.850988 -0.038152 11 1 0 1.855035 -1.480693 -0.627084 12 6 0 1.321655 -1.162778 1.435788 13 1 0 0.930754 -2.161768 1.627663 14 1 0 0.762029 -0.452260 2.040766 15 1 0 2.366481 -1.139294 1.739893 16 8 0 -1.311592 1.141832 0.056908 17 8 0 -0.502207 1.614398 1.124916 18 1 0 0.347967 1.752718 0.687628 19 8 0 1.714734 0.506957 -0.216156 20 8 0 2.036452 0.754437 -1.451801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0867327 1.1472756 1.0729885 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.9216153711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9086612517 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r017.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 = 0.7545 S= 0.5023 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) = -497.865329526 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.67726298D+02 **** Warning!!: The largest beta MO coefficient is 0.67496467D+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= 6.33D+01 1.41D+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= 1.25D+01 3.87D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.97D-01 1.08D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-02 1.43D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-04 1.02D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-06 1.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-08 8.58D-06. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-10 9.32D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-12 8.75D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-14 9.47D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.45D-15 2.33D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.57D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 82.47 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 -- -19.38373 -19.33329 -19.31006 -19.30315 -10.36804 Alpha occ. eigenvalues -- -10.35069 -10.30391 -10.29703 -10.28622 -1.31849 Alpha occ. eigenvalues -- -1.23360 -1.01971 -1.00295 -0.89510 -0.85405 Alpha occ. eigenvalues -- -0.80899 -0.73340 -0.68373 -0.64674 -0.62783 Alpha occ. eigenvalues -- -0.61337 -0.59431 -0.55998 -0.55193 -0.53681 Alpha occ. eigenvalues -- -0.52833 -0.50135 -0.49329 -0.48122 -0.47650 Alpha occ. eigenvalues -- -0.46217 -0.44016 -0.43538 -0.38355 -0.37840 Alpha occ. eigenvalues -- -0.37208 -0.35772 Alpha virt. eigenvalues -- 0.02493 0.03346 0.03665 0.04370 0.05299 Alpha virt. eigenvalues -- 0.05607 0.05770 0.06389 0.06971 0.07742 Alpha virt. eigenvalues -- 0.08195 0.10289 0.10415 0.10615 0.10761 Alpha virt. eigenvalues -- 0.11449 0.11866 0.12212 0.12661 0.13143 Alpha virt. eigenvalues -- 0.13648 0.13969 0.14290 0.14609 0.14930 Alpha virt. eigenvalues -- 0.15254 0.15735 0.15901 0.16393 0.17678 Alpha virt. eigenvalues -- 0.18926 0.19054 0.19847 0.20431 0.20708 Alpha virt. eigenvalues -- 0.21279 0.21578 0.21701 0.22712 0.23128 Alpha virt. eigenvalues -- 0.24073 0.24277 0.24589 0.24752 0.25454 Alpha virt. eigenvalues -- 0.25610 0.26523 0.26968 0.27104 0.27301 Alpha virt. eigenvalues -- 0.28195 0.28866 0.29221 0.29823 0.30225 Alpha virt. eigenvalues -- 0.30670 0.31062 0.31791 0.32279 0.32766 Alpha virt. eigenvalues -- 0.33169 0.33770 0.34917 0.35188 0.35303 Alpha virt. eigenvalues -- 0.35711 0.36278 0.37313 0.37605 0.38258 Alpha virt. eigenvalues -- 0.38794 0.39279 0.39386 0.40117 0.40285 Alpha virt. eigenvalues -- 0.40981 0.41457 0.41747 0.41925 0.42396 Alpha virt. eigenvalues -- 0.42963 0.43257 0.43787 0.43956 0.44883 Alpha virt. eigenvalues -- 0.45168 0.45842 0.46358 0.46608 0.47020 Alpha virt. eigenvalues -- 0.48201 0.48459 0.49603 0.50084 0.50345 Alpha virt. eigenvalues -- 0.51067 0.51307 0.51769 0.51852 0.52971 Alpha virt. eigenvalues -- 0.53551 0.54092 0.54694 0.54944 0.55853 Alpha virt. eigenvalues -- 0.56099 0.56602 0.57045 0.57746 0.58444 Alpha virt. eigenvalues -- 0.58669 0.59478 0.59831 0.61591 0.61751 Alpha virt. eigenvalues -- 0.62438 0.62818 0.63473 0.63921 0.64543 Alpha virt. eigenvalues -- 0.65464 0.66481 0.67387 0.68007 0.68223 Alpha virt. eigenvalues -- 0.69262 0.70986 0.71784 0.72551 0.73741 Alpha virt. eigenvalues -- 0.74220 0.74305 0.74951 0.76037 0.76447 Alpha virt. eigenvalues -- 0.77106 0.78381 0.79095 0.79466 0.80540 Alpha virt. eigenvalues -- 0.80826 0.81251 0.81561 0.82352 0.82979 Alpha virt. eigenvalues -- 0.83810 0.84229 0.85167 0.85848 0.86152 Alpha virt. eigenvalues -- 0.87023 0.88196 0.88644 0.89355 0.89649 Alpha virt. eigenvalues -- 0.90116 0.91368 0.92077 0.92804 0.93338 Alpha virt. eigenvalues -- 0.93578 0.93726 0.94138 0.94562 0.95505 Alpha virt. eigenvalues -- 0.96612 0.96923 0.97379 0.98526 0.98601 Alpha virt. eigenvalues -- 0.99192 1.00222 1.00478 1.01202 1.01362 Alpha virt. eigenvalues -- 1.01801 1.02526 1.03315 1.04290 1.05181 Alpha virt. eigenvalues -- 1.06023 1.06705 1.07234 1.07665 1.08371 Alpha virt. eigenvalues -- 1.09535 1.10084 1.10801 1.10895 1.11679 Alpha virt. eigenvalues -- 1.12331 1.12665 1.14433 1.14833 1.15190 Alpha virt. eigenvalues -- 1.15966 1.17058 1.17309 1.18391 1.18694 Alpha virt. eigenvalues -- 1.19511 1.20481 1.21340 1.21966 1.22888 Alpha virt. eigenvalues -- 1.23499 1.24175 1.24241 1.25973 1.26622 Alpha virt. eigenvalues -- 1.27356 1.27401 1.28961 1.29812 1.30061 Alpha virt. eigenvalues -- 1.30242 1.32713 1.32948 1.33380 1.34594 Alpha virt. eigenvalues -- 1.35321 1.35679 1.36340 1.37571 1.38000 Alpha virt. eigenvalues -- 1.38671 1.40786 1.41521 1.42115 1.43188 Alpha virt. eigenvalues -- 1.43599 1.44420 1.45733 1.46633 1.47270 Alpha virt. eigenvalues -- 1.48162 1.48620 1.49850 1.50843 1.51816 Alpha virt. eigenvalues -- 1.52686 1.53203 1.53811 1.54333 1.55019 Alpha virt. eigenvalues -- 1.55349 1.56007 1.56320 1.56992 1.58313 Alpha virt. eigenvalues -- 1.59379 1.59901 1.60529 1.60938 1.61508 Alpha virt. eigenvalues -- 1.61853 1.63043 1.63196 1.64460 1.65297 Alpha virt. eigenvalues -- 1.65956 1.66618 1.67860 1.68388 1.68514 Alpha virt. eigenvalues -- 1.70808 1.71409 1.72432 1.73305 1.73597 Alpha virt. eigenvalues -- 1.74071 1.75492 1.75710 1.76424 1.77231 Alpha virt. eigenvalues -- 1.78300 1.79261 1.80046 1.80669 1.81938 Alpha virt. eigenvalues -- 1.82685 1.83144 1.84338 1.85818 1.86484 Alpha virt. eigenvalues -- 1.87064 1.88240 1.89063 1.89179 1.90477 Alpha virt. eigenvalues -- 1.90884 1.91778 1.93814 1.94503 1.95271 Alpha virt. eigenvalues -- 1.95849 1.97630 1.98586 1.99538 2.00762 Alpha virt. eigenvalues -- 2.01683 2.04067 2.05102 2.05420 2.06188 Alpha virt. eigenvalues -- 2.06941 2.07743 2.09396 2.09970 2.11000 Alpha virt. eigenvalues -- 2.11932 2.12661 2.13510 2.13911 2.14874 Alpha virt. eigenvalues -- 2.16616 2.17050 2.18118 2.19015 2.20758 Alpha virt. eigenvalues -- 2.20986 2.22371 2.23459 2.24647 2.25339 Alpha virt. eigenvalues -- 2.26992 2.27919 2.28854 2.30250 2.31543 Alpha virt. eigenvalues -- 2.32466 2.33240 2.34784 2.36770 2.37515 Alpha virt. eigenvalues -- 2.39225 2.39785 2.41078 2.42546 2.43829 Alpha virt. eigenvalues -- 2.44869 2.46581 2.48197 2.49479 2.51624 Alpha virt. eigenvalues -- 2.52289 2.53594 2.55459 2.56403 2.58045 Alpha virt. eigenvalues -- 2.58952 2.61170 2.62142 2.63194 2.63931 Alpha virt. eigenvalues -- 2.65283 2.67205 2.68078 2.71333 2.72409 Alpha virt. eigenvalues -- 2.75389 2.77590 2.78797 2.79799 2.82514 Alpha virt. eigenvalues -- 2.84255 2.86408 2.89107 2.90805 2.92288 Alpha virt. eigenvalues -- 2.92815 2.96181 2.97110 2.98425 2.99739 Alpha virt. eigenvalues -- 3.02080 3.04250 3.05976 3.07204 3.09843 Alpha virt. eigenvalues -- 3.12943 3.15301 3.17383 3.18856 3.21494 Alpha virt. eigenvalues -- 3.22053 3.23303 3.24199 3.25670 3.27656 Alpha virt. eigenvalues -- 3.30342 3.31934 3.32301 3.34179 3.35376 Alpha virt. eigenvalues -- 3.37101 3.38579 3.41464 3.42679 3.43450 Alpha virt. eigenvalues -- 3.45234 3.45728 3.47778 3.48743 3.49497 Alpha virt. eigenvalues -- 3.50352 3.51690 3.53213 3.53378 3.54960 Alpha virt. eigenvalues -- 3.55807 3.56564 3.59043 3.59482 3.60771 Alpha virt. eigenvalues -- 3.62088 3.62970 3.63781 3.66390 3.66823 Alpha virt. eigenvalues -- 3.69635 3.69835 3.72136 3.72729 3.73587 Alpha virt. eigenvalues -- 3.76693 3.76851 3.77271 3.79970 3.80466 Alpha virt. eigenvalues -- 3.82384 3.82706 3.83629 3.85783 3.87266 Alpha virt. eigenvalues -- 3.89676 3.90558 3.91312 3.92074 3.94082 Alpha virt. eigenvalues -- 3.95183 3.97514 3.99568 3.99993 4.00547 Alpha virt. eigenvalues -- 4.02881 4.03762 4.05371 4.05820 4.07085 Alpha virt. eigenvalues -- 4.07314 4.09040 4.10206 4.11268 4.12643 Alpha virt. eigenvalues -- 4.13994 4.15048 4.15772 4.17320 4.19846 Alpha virt. eigenvalues -- 4.20672 4.21978 4.23846 4.25215 4.26815 Alpha virt. eigenvalues -- 4.29796 4.30529 4.32073 4.33822 4.35541 Alpha virt. eigenvalues -- 4.36741 4.37541 4.38310 4.41700 4.42881 Alpha virt. eigenvalues -- 4.44810 4.46544 4.47018 4.48932 4.49716 Alpha virt. eigenvalues -- 4.52145 4.53043 4.54687 4.57329 4.57948 Alpha virt. eigenvalues -- 4.59612 4.60360 4.62244 4.63030 4.64943 Alpha virt. eigenvalues -- 4.67326 4.67917 4.68886 4.69997 4.70563 Alpha virt. eigenvalues -- 4.73461 4.76082 4.77631 4.77955 4.82143 Alpha virt. eigenvalues -- 4.83282 4.84316 4.85165 4.86798 4.88471 Alpha virt. eigenvalues -- 4.92077 4.94849 4.95582 4.97509 4.98786 Alpha virt. eigenvalues -- 4.99779 5.00757 5.02057 5.02882 5.03425 Alpha virt. eigenvalues -- 5.05984 5.08321 5.09759 5.10671 5.14457 Alpha virt. eigenvalues -- 5.15805 5.17348 5.17905 5.19304 5.20335 Alpha virt. eigenvalues -- 5.22039 5.24231 5.25663 5.26386 5.27714 Alpha virt. eigenvalues -- 5.29341 5.30042 5.32473 5.33848 5.35767 Alpha virt. eigenvalues -- 5.38098 5.39358 5.40959 5.42946 5.48086 Alpha virt. eigenvalues -- 5.49353 5.53396 5.54496 5.56745 5.58478 Alpha virt. eigenvalues -- 5.61480 5.65661 5.66192 5.67194 5.71186 Alpha virt. eigenvalues -- 5.77959 5.81897 5.86151 5.86734 5.87200 Alpha virt. eigenvalues -- 5.89975 5.91300 5.93228 5.97739 5.98151 Alpha virt. eigenvalues -- 5.98791 6.00196 6.04140 6.08548 6.08744 Alpha virt. eigenvalues -- 6.18255 6.21170 6.25265 6.26513 6.29671 Alpha virt. eigenvalues -- 6.33130 6.34913 6.38031 6.41174 6.46338 Alpha virt. eigenvalues -- 6.47700 6.49740 6.51611 6.53678 6.56633 Alpha virt. eigenvalues -- 6.58921 6.60839 6.61927 6.64770 6.66043 Alpha virt. eigenvalues -- 6.66589 6.70193 6.73249 6.73332 6.77729 Alpha virt. eigenvalues -- 6.79266 6.80884 6.83687 6.91420 6.95823 Alpha virt. eigenvalues -- 6.99088 6.99993 7.03588 7.04892 7.05745 Alpha virt. eigenvalues -- 7.07897 7.12089 7.13034 7.18018 7.21627 Alpha virt. eigenvalues -- 7.23682 7.26316 7.28899 7.33571 7.38526 Alpha virt. eigenvalues -- 7.41801 7.44829 7.48091 7.67078 7.77332 Alpha virt. eigenvalues -- 7.79631 7.86861 7.95847 8.24188 8.32214 Alpha virt. eigenvalues -- 8.40457 13.50131 15.21728 15.49887 15.99798 Alpha virt. eigenvalues -- 17.51435 17.55900 17.81607 18.19899 19.06118 Beta occ. eigenvalues -- -19.37514 -19.31624 -19.31007 -19.30304 -10.36837 Beta occ. eigenvalues -- -10.35070 -10.30366 -10.29701 -10.28621 -1.29021 Beta occ. eigenvalues -- -1.23339 -1.01943 -0.97718 -0.88464 -0.84705 Beta occ. eigenvalues -- -0.80840 -0.73029 -0.67902 -0.64174 -0.61391 Beta occ. eigenvalues -- -0.59376 -0.58129 -0.55713 -0.53972 -0.52771 Beta occ. eigenvalues -- -0.51135 -0.49822 -0.48638 -0.47880 -0.47472 Beta occ. eigenvalues -- -0.45912 -0.43519 -0.42606 -0.38025 -0.35989 Beta occ. eigenvalues -- -0.35742 Beta virt. eigenvalues -- -0.04234 0.02520 0.03360 0.03713 0.04381 Beta virt. eigenvalues -- 0.05362 0.05617 0.05786 0.06411 0.06995 Beta virt. eigenvalues -- 0.07780 0.08212 0.10318 0.10452 0.10694 Beta virt. eigenvalues -- 0.10798 0.11495 0.11969 0.12250 0.12775 Beta virt. eigenvalues -- 0.13159 0.13706 0.14031 0.14408 0.14783 Beta virt. eigenvalues -- 0.14972 0.15348 0.15776 0.15991 0.16427 Beta virt. eigenvalues -- 0.17715 0.19035 0.19288 0.19870 0.20564 Beta virt. eigenvalues -- 0.20766 0.21440 0.21678 0.21861 0.22876 Beta virt. eigenvalues -- 0.23324 0.24168 0.24573 0.24769 0.24859 Beta virt. eigenvalues -- 0.25478 0.25788 0.26554 0.27103 0.27235 Beta virt. eigenvalues -- 0.27506 0.28296 0.28938 0.29325 0.29882 Beta virt. eigenvalues -- 0.30252 0.30800 0.31117 0.31872 0.32324 Beta virt. eigenvalues -- 0.32782 0.33215 0.33812 0.35028 0.35229 Beta virt. eigenvalues -- 0.35356 0.35763 0.36317 0.37368 0.37637 Beta virt. eigenvalues -- 0.38280 0.38813 0.39350 0.39430 0.40122 Beta virt. eigenvalues -- 0.40322 0.41026 0.41475 0.41775 0.41979 Beta virt. eigenvalues -- 0.42423 0.42980 0.43278 0.43808 0.43989 Beta virt. eigenvalues -- 0.44971 0.45258 0.45894 0.46377 0.46632 Beta virt. eigenvalues -- 0.47055 0.48239 0.48513 0.49623 0.50163 Beta virt. eigenvalues -- 0.50383 0.51084 0.51333 0.51773 0.51900 Beta virt. eigenvalues -- 0.52998 0.53570 0.54129 0.54731 0.54972 Beta virt. eigenvalues -- 0.55868 0.56126 0.56717 0.57067 0.57818 Beta virt. eigenvalues -- 0.58468 0.58678 0.59532 0.59875 0.61621 Beta virt. eigenvalues -- 0.61772 0.62483 0.62871 0.63517 0.64033 Beta virt. eigenvalues -- 0.64577 0.65590 0.66522 0.67472 0.68048 Beta virt. eigenvalues -- 0.68293 0.69285 0.71028 0.72053 0.72658 Beta virt. eigenvalues -- 0.73762 0.74277 0.74372 0.74985 0.76303 Beta virt. eigenvalues -- 0.76525 0.77358 0.78499 0.79197 0.79493 Beta virt. eigenvalues -- 0.80752 0.80850 0.81307 0.81630 0.82442 Beta virt. eigenvalues -- 0.83011 0.83900 0.84276 0.85243 0.85928 Beta virt. eigenvalues -- 0.86213 0.87068 0.88301 0.88777 0.89423 Beta virt. eigenvalues -- 0.89781 0.90213 0.91432 0.92127 0.92897 Beta virt. eigenvalues -- 0.93405 0.93666 0.93821 0.94242 0.94616 Beta virt. eigenvalues -- 0.95573 0.96642 0.97015 0.97408 0.98605 Beta virt. eigenvalues -- 0.98741 0.99277 1.00279 1.00568 1.01242 Beta virt. eigenvalues -- 1.01498 1.01881 1.02641 1.03444 1.04352 Beta virt. eigenvalues -- 1.05331 1.06070 1.06787 1.07285 1.07745 Beta virt. eigenvalues -- 1.08404 1.09545 1.10178 1.10882 1.10959 Beta virt. eigenvalues -- 1.11730 1.12399 1.12710 1.14517 1.14913 Beta virt. eigenvalues -- 1.15224 1.16033 1.17090 1.17329 1.18499 Beta virt. eigenvalues -- 1.18727 1.19546 1.20533 1.21383 1.22043 Beta virt. eigenvalues -- 1.22931 1.23652 1.24223 1.24296 1.26094 Beta virt. eigenvalues -- 1.26699 1.27371 1.27468 1.29050 1.29896 Beta virt. eigenvalues -- 1.30256 1.30285 1.32799 1.32984 1.33475 Beta virt. eigenvalues -- 1.34630 1.35406 1.35745 1.36405 1.37710 Beta virt. eigenvalues -- 1.38056 1.38764 1.40854 1.41611 1.42154 Beta virt. eigenvalues -- 1.43286 1.43680 1.44504 1.45858 1.46692 Beta virt. eigenvalues -- 1.47376 1.48239 1.48674 1.49897 1.50950 Beta virt. eigenvalues -- 1.51866 1.52745 1.53313 1.53886 1.54363 Beta virt. eigenvalues -- 1.55090 1.55495 1.56059 1.56400 1.57033 Beta virt. eigenvalues -- 1.58376 1.59399 1.59947 1.60561 1.61014 Beta virt. eigenvalues -- 1.61707 1.61901 1.63105 1.63240 1.64548 Beta virt. eigenvalues -- 1.65389 1.65996 1.66683 1.67945 1.68506 Beta virt. eigenvalues -- 1.68649 1.70873 1.71444 1.72465 1.73364 Beta virt. eigenvalues -- 1.73683 1.74098 1.75525 1.75798 1.76515 Beta virt. eigenvalues -- 1.77278 1.78340 1.79375 1.80127 1.80734 Beta virt. eigenvalues -- 1.81993 1.82747 1.83334 1.84382 1.85934 Beta virt. eigenvalues -- 1.86516 1.87119 1.88366 1.89186 1.89274 Beta virt. eigenvalues -- 1.90612 1.90934 1.91901 1.93995 1.94703 Beta virt. eigenvalues -- 1.95337 1.95916 1.97910 1.98735 1.99818 Beta virt. eigenvalues -- 2.00941 2.01722 2.04123 2.05295 2.05529 Beta virt. eigenvalues -- 2.06291 2.07235 2.07884 2.09533 2.10276 Beta virt. eigenvalues -- 2.11464 2.12100 2.12820 2.13982 2.14240 Beta virt. eigenvalues -- 2.15033 2.17027 2.17512 2.18955 2.19365 Beta virt. eigenvalues -- 2.21075 2.21579 2.22673 2.23734 2.25100 Beta virt. eigenvalues -- 2.25480 2.27368 2.28394 2.29083 2.30689 Beta virt. eigenvalues -- 2.31812 2.32992 2.33409 2.35014 2.36924 Beta virt. eigenvalues -- 2.37665 2.39355 2.39916 2.41416 2.42716 Beta virt. eigenvalues -- 2.44005 2.45114 2.47062 2.48464 2.49812 Beta virt. eigenvalues -- 2.51816 2.52495 2.53784 2.55662 2.56614 Beta virt. eigenvalues -- 2.58276 2.59190 2.61489 2.62464 2.63459 Beta virt. eigenvalues -- 2.64022 2.65496 2.67394 2.68252 2.71577 Beta virt. eigenvalues -- 2.72547 2.75612 2.77816 2.79178 2.80174 Beta virt. eigenvalues -- 2.82730 2.84481 2.86730 2.89271 2.90993 Beta virt. eigenvalues -- 2.92396 2.92952 2.96389 2.97464 2.98646 Beta virt. eigenvalues -- 3.00025 3.02352 3.04557 3.06166 3.07460 Beta virt. eigenvalues -- 3.09961 3.13270 3.15378 3.17634 3.18917 Beta virt. eigenvalues -- 3.21536 3.22101 3.23386 3.24497 3.26210 Beta virt. eigenvalues -- 3.27862 3.30488 3.32046 3.32888 3.34504 Beta virt. eigenvalues -- 3.35655 3.37144 3.38741 3.41562 3.42779 Beta virt. eigenvalues -- 3.43835 3.45342 3.45856 3.47876 3.48817 Beta virt. eigenvalues -- 3.49563 3.50457 3.51781 3.53311 3.53422 Beta virt. eigenvalues -- 3.55000 3.55843 3.56618 3.59104 3.59586 Beta virt. eigenvalues -- 3.60827 3.62161 3.63016 3.63819 3.66425 Beta virt. eigenvalues -- 3.66848 3.69702 3.69885 3.72195 3.72763 Beta virt. eigenvalues -- 3.73681 3.76717 3.76887 3.77360 3.80017 Beta virt. eigenvalues -- 3.80512 3.82406 3.82741 3.83641 3.85901 Beta virt. eigenvalues -- 3.87439 3.89703 3.90575 3.91370 3.92169 Beta virt. eigenvalues -- 3.94153 3.95228 3.97569 3.99703 4.00061 Beta virt. eigenvalues -- 4.00570 4.03090 4.03818 4.05466 4.05995 Beta virt. eigenvalues -- 4.07135 4.07419 4.09072 4.10359 4.11316 Beta virt. eigenvalues -- 4.12791 4.14090 4.15149 4.15806 4.17410 Beta virt. eigenvalues -- 4.19892 4.20734 4.22180 4.23962 4.25294 Beta virt. eigenvalues -- 4.26903 4.29982 4.30949 4.32273 4.34037 Beta virt. eigenvalues -- 4.35611 4.36963 4.37675 4.38630 4.41735 Beta virt. eigenvalues -- 4.43218 4.45907 4.46662 4.47378 4.49059 Beta virt. eigenvalues -- 4.50299 4.52241 4.53275 4.55022 4.57677 Beta virt. eigenvalues -- 4.58481 4.59883 4.60473 4.62619 4.63365 Beta virt. eigenvalues -- 4.65028 4.67637 4.68009 4.68971 4.70030 Beta virt. eigenvalues -- 4.70761 4.73516 4.76374 4.78065 4.78223 Beta virt. eigenvalues -- 4.82400 4.83423 4.84667 4.85343 4.86830 Beta virt. eigenvalues -- 4.88636 4.92161 4.94899 4.95618 4.97596 Beta virt. eigenvalues -- 4.98913 4.99819 5.00795 5.02391 5.02909 Beta virt. eigenvalues -- 5.03558 5.06082 5.08367 5.09806 5.10799 Beta virt. eigenvalues -- 5.14515 5.15844 5.17387 5.18152 5.19351 Beta virt. eigenvalues -- 5.20426 5.22069 5.24346 5.25706 5.26432 Beta virt. eigenvalues -- 5.27749 5.29402 5.30114 5.32533 5.33946 Beta virt. eigenvalues -- 5.35823 5.38220 5.39397 5.41050 5.43012 Beta virt. eigenvalues -- 5.48240 5.49376 5.53448 5.54520 5.56758 Beta virt. eigenvalues -- 5.58529 5.61580 5.65757 5.66331 5.67211 Beta virt. eigenvalues -- 5.71285 5.78192 5.82048 5.86615 5.86985 Beta virt. eigenvalues -- 5.87839 5.90097 5.91411 5.93356 5.97846 Beta virt. eigenvalues -- 5.98377 5.99696 6.01590 6.04625 6.08771 Beta virt. eigenvalues -- 6.09423 6.18421 6.22562 6.28685 6.30366 Beta virt. eigenvalues -- 6.31735 6.33424 6.35195 6.38430 6.41418 Beta virt. eigenvalues -- 6.47763 6.48357 6.51425 6.52210 6.54598 Beta virt. eigenvalues -- 6.56886 6.59367 6.61218 6.62192 6.65195 Beta virt. eigenvalues -- 6.67361 6.67840 6.71215 6.73901 6.74457 Beta virt. eigenvalues -- 6.81028 6.82229 6.82952 6.85760 6.92707 Beta virt. eigenvalues -- 6.96120 6.99703 7.02512 7.04500 7.05951 Beta virt. eigenvalues -- 7.07623 7.08426 7.12843 7.13341 7.20757 Beta virt. eigenvalues -- 7.23310 7.24487 7.27094 7.29494 7.35457 Beta virt. eigenvalues -- 7.39645 7.42224 7.47283 7.48843 7.67122 Beta virt. eigenvalues -- 7.77381 7.80441 7.87018 7.97105 8.24232 Beta virt. eigenvalues -- 8.33221 8.40488 13.53021 15.22067 15.50869 Beta virt. eigenvalues -- 15.99845 17.51451 17.55893 17.81608 18.19904 Beta virt. eigenvalues -- 19.06131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.352712 0.374841 -0.002864 -0.006187 0.011739 0.003299 2 C 0.374841 6.506001 0.436411 0.461694 -0.484466 -0.163309 3 H -0.002864 0.436411 0.393573 0.002520 -0.050029 -0.012342 4 H -0.006187 0.461694 0.002520 0.375622 -0.073514 -0.025441 5 C 0.011739 -0.484466 -0.050029 -0.073514 5.642555 0.429026 6 H 0.003299 -0.163309 -0.012342 -0.025441 0.429026 0.596117 7 C 0.008340 0.093808 -0.011008 0.006195 -0.049995 -0.059730 8 H 0.004403 -0.100236 -0.036524 -0.004348 -0.043084 0.034285 9 H -0.020690 0.034054 0.006148 0.002858 0.043845 -0.021016 10 C 0.005441 -0.031578 0.000337 -0.002409 0.046830 0.020243 11 H 0.001473 0.003288 -0.000075 0.000016 -0.043988 -0.003868 12 C 0.001808 -0.007532 0.000014 -0.000461 -0.070363 0.004536 13 H 0.000320 0.001292 -0.000215 0.000131 -0.007772 -0.003567 14 H 0.001117 -0.002529 -0.000507 -0.000601 -0.011301 -0.012850 15 H -0.000458 -0.000958 0.000229 0.000065 0.013412 0.005724 16 O -0.010601 0.097923 0.026656 0.030542 -0.246649 -0.099291 17 O 0.000789 -0.009812 -0.002763 -0.004526 0.002121 -0.027573 18 H 0.000069 0.004770 -0.000489 -0.000406 -0.018066 0.007631 19 O -0.000363 0.005559 -0.000338 0.000286 0.019734 -0.011365 20 O 0.000019 0.004284 0.000259 0.000095 0.005286 -0.002508 7 8 9 10 11 12 1 H 0.008340 0.004403 -0.020690 0.005441 0.001473 0.001808 2 C 0.093808 -0.100236 0.034054 -0.031578 0.003288 -0.007532 3 H -0.011008 -0.036524 0.006148 0.000337 -0.000075 0.000014 4 H 0.006195 -0.004348 0.002858 -0.002409 0.000016 -0.000461 5 C -0.049995 -0.043084 0.043845 0.046830 -0.043988 -0.070363 6 H -0.059730 0.034285 -0.021016 0.020243 -0.003868 0.004536 7 C 6.174161 0.371604 0.355657 -0.232106 -0.222076 0.078918 8 H 0.371604 0.664555 -0.075431 -0.023264 -0.015635 0.019089 9 H 0.355657 -0.075431 0.575622 -0.094708 -0.119755 0.004032 10 C -0.232106 -0.023264 -0.094708 5.860988 0.318620 -0.241217 11 H -0.222076 -0.015635 -0.119755 0.318620 0.995824 -0.106900 12 C 0.078918 0.019089 0.004032 -0.241217 -0.106900 6.115515 13 H 0.027036 0.001418 -0.002391 -0.013236 -0.001990 0.367687 14 H -0.050521 0.009668 -0.014276 0.049970 0.009929 0.300057 15 H 0.010314 -0.003609 0.012409 -0.064333 -0.065528 0.493403 16 O 0.113400 0.007302 -0.011710 0.014206 0.007635 0.011383 17 O -0.026324 -0.003148 0.002845 -0.010813 0.002352 -0.007250 18 H 0.008318 0.003691 -0.000212 -0.023808 0.004635 0.017978 19 O 0.074877 -0.043369 0.030299 0.029631 -0.222626 0.031000 20 O 0.033573 -0.038261 0.012432 -0.071469 -0.000183 -0.007555 13 14 15 16 17 18 1 H 0.000320 0.001117 -0.000458 -0.010601 0.000789 0.000069 2 C 0.001292 -0.002529 -0.000958 0.097923 -0.009812 0.004770 3 H -0.000215 -0.000507 0.000229 0.026656 -0.002763 -0.000489 4 H 0.000131 -0.000601 0.000065 0.030542 -0.004526 -0.000406 5 C -0.007772 -0.011301 0.013412 -0.246649 0.002121 -0.018066 6 H -0.003567 -0.012850 0.005724 -0.099291 -0.027573 0.007631 7 C 0.027036 -0.050521 0.010314 0.113400 -0.026324 0.008318 8 H 0.001418 0.009668 -0.003609 0.007302 -0.003148 0.003691 9 H -0.002391 -0.014276 0.012409 -0.011710 0.002845 -0.000212 10 C -0.013236 0.049970 -0.064333 0.014206 -0.010813 -0.023808 11 H -0.001990 0.009929 -0.065528 0.007635 0.002352 0.004635 12 C 0.367687 0.300057 0.493403 0.011383 -0.007250 0.017978 13 H 0.350781 -0.014210 -0.000722 0.001025 0.001999 0.000038 14 H -0.014210 0.462049 -0.052363 0.004248 -0.025428 0.003730 15 H -0.000722 -0.052363 0.492679 -0.002679 0.003123 -0.001810 16 O 0.001025 0.004248 -0.002679 8.778282 -0.214673 0.026122 17 O 0.001999 -0.025428 0.003123 -0.214673 8.550266 0.172469 18 H 0.000038 0.003730 -0.001810 0.026122 0.172469 0.566376 19 O -0.001257 -0.000088 0.023545 0.001591 -0.015898 -0.024523 20 O 0.000373 -0.001320 -0.004871 -0.001407 0.006739 0.007385 19 20 1 H -0.000363 0.000019 2 C 0.005559 0.004284 3 H -0.000338 0.000259 4 H 0.000286 0.000095 5 C 0.019734 0.005286 6 H -0.011365 -0.002508 7 C 0.074877 0.033573 8 H -0.043369 -0.038261 9 H 0.030299 0.012432 10 C 0.029631 -0.071469 11 H -0.222626 -0.000183 12 C 0.031000 -0.007555 13 H -0.001257 0.000373 14 H -0.000088 -0.001320 15 H 0.023545 -0.004871 16 O 0.001591 -0.001407 17 O -0.015898 0.006739 18 H -0.024523 0.007385 19 O 8.649077 -0.321931 20 O -0.321931 8.785110 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000073 -0.000776 -0.000075 0.000643 0.000681 0.000539 2 C -0.000776 0.004639 -0.001531 -0.000766 -0.007191 -0.002486 3 H -0.000075 -0.001531 -0.000449 0.000573 0.000946 0.000265 4 H 0.000643 -0.000766 0.000573 0.000368 -0.000031 0.000977 5 C 0.000681 -0.007191 0.000946 -0.000031 0.011476 0.001200 6 H 0.000539 -0.002486 0.000265 0.000977 0.001200 0.003985 7 C 0.000718 0.001418 -0.000993 -0.000721 -0.004846 -0.003180 8 H 0.000594 -0.001829 0.000480 0.000310 0.006543 0.000702 9 H -0.002520 0.006510 -0.000096 -0.000795 -0.010466 -0.003333 10 C 0.000202 -0.000021 0.000672 0.000015 0.002543 0.002348 11 H 0.000102 0.000092 -0.000028 0.000037 0.000782 0.000229 12 C -0.000018 0.001115 0.000087 0.000006 -0.000160 -0.000979 13 H 0.000083 -0.000094 -0.000029 -0.000001 0.001396 -0.000449 14 H -0.000053 0.000083 -0.000037 -0.000020 0.000141 0.000030 15 H -0.000010 0.000119 0.000049 -0.000011 -0.000602 0.000216 16 O -0.000059 0.001609 -0.000024 -0.000514 -0.000416 -0.000434 17 O 0.000000 0.000339 0.000023 0.000112 -0.000177 -0.000055 18 H 0.000005 0.000181 0.000050 -0.000059 0.000153 0.000037 19 O 0.000153 -0.002225 -0.000099 0.000262 -0.002119 0.000357 20 O -0.000070 0.000395 -0.000009 -0.000113 0.000416 -0.000173 7 8 9 10 11 12 1 H 0.000718 0.000594 -0.002520 0.000202 0.000102 -0.000018 2 C 0.001418 -0.001829 0.006510 -0.000021 0.000092 0.001115 3 H -0.000993 0.000480 -0.000096 0.000672 -0.000028 0.000087 4 H -0.000721 0.000310 -0.000795 0.000015 0.000037 0.000006 5 C -0.004846 0.006543 -0.010466 0.002543 0.000782 -0.000160 6 H -0.003180 0.000702 -0.003333 0.002348 0.000229 -0.000979 7 C 0.020606 -0.003632 0.003865 -0.001326 -0.002925 0.010649 8 H -0.003632 -0.003154 -0.009887 0.009152 0.000192 -0.004476 9 H 0.003865 -0.009887 0.036883 -0.019270 -0.008914 0.008358 10 C -0.001326 0.009152 -0.019270 0.020350 0.018351 -0.026502 11 H -0.002925 0.000192 -0.008914 0.018351 0.026825 -0.016683 12 C 0.010649 -0.004476 0.008358 -0.026502 -0.016683 0.017042 13 H -0.005458 0.000445 -0.002278 0.010755 0.002686 -0.004991 14 H 0.003017 -0.000181 -0.000695 0.005299 0.000452 -0.006039 15 H 0.001550 -0.000876 0.003408 -0.033587 -0.008878 0.019147 16 O 0.001486 -0.001443 0.001283 -0.001502 -0.000311 0.000096 17 O 0.001249 -0.000296 0.000125 -0.001642 -0.000303 0.000277 18 H 0.000509 -0.000398 0.000236 -0.000163 -0.000675 -0.000262 19 O -0.004809 0.005551 -0.008694 -0.004097 -0.007624 0.008347 20 O -0.000273 0.001317 0.004024 0.003711 0.001974 -0.004098 13 14 15 16 17 18 1 H 0.000083 -0.000053 -0.000010 -0.000059 0.000000 0.000005 2 C -0.000094 0.000083 0.000119 0.001609 0.000339 0.000181 3 H -0.000029 -0.000037 0.000049 -0.000024 0.000023 0.000050 4 H -0.000001 -0.000020 -0.000011 -0.000514 0.000112 -0.000059 5 C 0.001396 0.000141 -0.000602 -0.000416 -0.000177 0.000153 6 H -0.000449 0.000030 0.000216 -0.000434 -0.000055 0.000037 7 C -0.005458 0.003017 0.001550 0.001486 0.001249 0.000509 8 H 0.000445 -0.000181 -0.000876 -0.001443 -0.000296 -0.000398 9 H -0.002278 -0.000695 0.003408 0.001283 0.000125 0.000236 10 C 0.010755 0.005299 -0.033587 -0.001502 -0.001642 -0.000163 11 H 0.002686 0.000452 -0.008878 -0.000311 -0.000303 -0.000675 12 C -0.004991 -0.006039 0.019147 0.000096 0.000277 -0.000262 13 H -0.000378 0.004862 -0.006814 -0.000004 -0.000058 0.000032 14 H 0.004862 -0.003414 -0.003391 -0.000069 -0.000055 -0.000192 15 H -0.006814 -0.003391 0.023926 0.000135 0.000345 0.000368 16 O -0.000004 -0.000069 0.000135 -0.000632 0.000187 0.000006 17 O -0.000058 -0.000055 0.000345 0.000187 0.003815 -0.000246 18 H 0.000032 -0.000192 0.000368 0.000006 -0.000246 -0.001149 19 O -0.000118 -0.000924 0.010020 -0.000894 -0.000278 0.000966 20 O 0.000067 -0.000006 -0.002101 0.001060 0.000804 0.000665 19 20 1 H 0.000153 -0.000070 2 C -0.002225 0.000395 3 H -0.000099 -0.000009 4 H 0.000262 -0.000113 5 C -0.002119 0.000416 6 H 0.000357 -0.000173 7 C -0.004809 -0.000273 8 H 0.005551 0.001317 9 H -0.008694 0.004024 10 C -0.004097 0.003711 11 H -0.007624 0.001974 12 C 0.008347 -0.004098 13 H -0.000118 0.000067 14 H -0.000924 -0.000006 15 H 0.010020 -0.002101 16 O -0.000894 0.001060 17 O -0.000278 0.000804 18 H 0.000966 0.000665 19 O 0.440472 -0.166795 20 O -0.166795 0.881235 Mulliken charges and spin densities: 1 2 1 H 0.274793 0.000210 2 C -1.223503 -0.000418 3 H 0.251007 -0.000226 4 H 0.237869 0.000272 5 C 0.884679 0.000266 6 H 0.341998 -0.000205 7 C -0.704439 0.016905 8 H 0.270894 -0.000885 9 H 0.279990 -0.002256 10 C 0.462675 -0.014710 11 H 0.458852 0.005381 12 C -1.004140 0.000918 13 H 0.293260 -0.000345 14 H 0.345225 -0.001190 15 H 0.142430 0.003011 16 O -0.533304 -0.000438 17 O -0.394495 0.004165 18 H 0.246102 0.000064 19 O -0.223842 0.267451 20 O -0.406048 0.722031 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.459836 -0.000163 5 C 1.226677 0.000062 7 C -0.153555 0.013764 10 C 0.921527 -0.009329 12 C -0.223226 0.002394 16 O -0.533304 -0.000438 17 O -0.148393 0.004228 19 O -0.223842 0.267451 20 O -0.406048 0.722031 APT charges: 1 1 H -0.001929 2 C 0.016952 3 H 0.004080 4 H -0.001145 5 C 0.441569 6 H -0.033973 7 C -0.043977 8 H 0.002081 9 H -0.003712 10 C 0.437133 11 H -0.037543 12 C -0.022056 13 H 0.010990 14 H 0.034905 15 H 0.004825 16 O -0.310462 17 O -0.337446 18 H 0.287216 19 O -0.363218 20 O -0.084292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.017958 5 C 0.407596 7 C -0.045607 10 C 0.399590 12 C 0.028664 16 O -0.310462 17 O -0.050230 19 O -0.363218 20 O -0.084292 Electronic spatial extent (au): = 1294.0482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0549 Y= -3.8802 Z= 0.6205 Tot= 3.9298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3469 YY= -55.1640 ZZ= -56.6913 XY= 1.0120 XZ= 4.2675 YZ= -0.4218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3871 YY= 0.5701 ZZ= -0.9572 XY= 1.0120 XZ= 4.2675 YZ= -0.4218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0717 YYY= 5.9385 ZZZ= -0.7297 XYY= 8.6191 XXY= -5.9836 XXZ= 6.0569 XZZ= -0.1606 YZZ= 0.1038 YYZ= -0.9994 XYZ= 4.2762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.0674 YYYY= -388.8659 ZZZZ= -334.8862 XXXY= -12.1498 XXXZ= -2.4176 YYYX= 12.1735 YYYZ= -0.5572 ZZZX= -2.8085 ZZZY= -1.8425 XXYY= -222.3142 XXZZ= -210.2387 YYZZ= -127.5531 XXYZ= 5.3017 YYXZ= 2.1272 ZZXY= -1.5188 N-N= 5.119086612517D+02 E-N=-2.190593087225D+03 KE= 4.950186923343D+02 Exact polarizability: 87.529 4.339 78.957 1.024 -1.400 80.931 Approx polarizability: 84.821 4.393 85.955 -0.152 -0.957 91.471 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03840 0.01370 0.01281 2 C(13) 0.00045 0.50857 0.18147 0.16964 3 H(1) -0.00001 -0.02405 -0.00858 -0.00802 4 H(1) 0.00005 0.20359 0.07265 0.06791 5 C(13) -0.00054 -0.60524 -0.21597 -0.20189 6 H(1) 0.00014 0.63848 0.22783 0.21298 7 C(13) 0.00537 6.03446 2.15324 2.01288 8 H(1) -0.00033 -1.49514 -0.53350 -0.49873 9 H(1) -0.00003 -0.11620 -0.04146 -0.03876 10 C(13) -0.00979 -11.00344 -3.92630 -3.67035 11 H(1) 0.00256 11.42397 4.07636 3.81063 12 C(13) 0.00086 0.96650 0.34487 0.32239 13 H(1) -0.00026 -1.15113 -0.41075 -0.38397 14 H(1) -0.00014 -0.63561 -0.22680 -0.21202 15 H(1) -0.00008 -0.33877 -0.12088 -0.11300 16 O(17) -0.00006 0.03938 0.01405 0.01314 17 O(17) 0.00020 -0.12174 -0.04344 -0.04061 18 H(1) -0.00029 -1.31053 -0.46763 -0.43715 19 O(17) 0.04014 -24.33257 -8.68247 -8.11647 20 O(17) 0.03922 -23.77284 -8.48274 -7.92977 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001375 -0.000395 -0.000980 2 Atom 0.002663 -0.001227 -0.001435 3 Atom 0.002468 -0.001232 -0.001235 4 Atom 0.001579 -0.000815 -0.000763 5 Atom 0.004611 -0.002401 -0.002210 6 Atom 0.002028 -0.001522 -0.000506 7 Atom 0.011738 -0.009288 -0.002450 8 Atom 0.006600 -0.001531 -0.005070 9 Atom -0.000037 0.003274 -0.003237 10 Atom -0.005179 0.008905 -0.003726 11 Atom -0.010822 0.018718 -0.007896 12 Atom -0.004291 0.000121 0.004170 13 Atom -0.001934 0.001517 0.000417 14 Atom -0.002523 -0.002659 0.005182 15 Atom -0.004032 -0.000048 0.004080 16 Atom 0.006332 -0.003065 -0.003266 17 Atom 0.008607 -0.005324 -0.003284 18 Atom 0.001535 -0.001974 0.000439 19 Atom 1.240212 -0.500244 -0.739968 20 Atom 2.443324 -1.068184 -1.375141 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001206 -0.000200 -0.000088 2 Atom 0.000911 -0.000205 -0.000097 3 Atom 0.000753 0.000527 0.000055 4 Atom 0.000332 -0.000414 -0.000045 5 Atom 0.002323 -0.001985 -0.000643 6 Atom 0.001565 -0.002609 -0.000878 7 Atom 0.011349 0.014666 0.001828 8 Atom 0.010708 0.003159 0.001427 9 Atom 0.004394 0.000082 -0.000617 10 Atom 0.011517 -0.001515 -0.007555 11 Atom 0.002307 -0.000210 -0.004088 12 Atom 0.002395 -0.003754 -0.007413 13 Atom 0.001192 -0.001102 -0.003296 14 Atom 0.001346 -0.003571 -0.003783 15 Atom -0.001199 0.001694 -0.006181 16 Atom -0.001692 -0.002837 0.000177 17 Atom -0.014141 -0.014512 0.009583 18 Atom -0.008699 -0.011124 0.008302 19 Atom -0.698534 0.429921 -0.158284 20 Atom -1.328749 0.829390 -0.263739 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.541 -0.193 -0.180 -0.4100 0.7187 -0.5616 1 H(1) Bbb -0.0010 -0.527 -0.188 -0.176 -0.2005 0.5297 0.8242 Bcc 0.0020 1.068 0.381 0.356 0.8898 0.4505 -0.0731 Baa -0.0015 -0.200 -0.071 -0.067 -0.1033 0.6418 0.7599 2 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 -0.1983 0.7354 -0.6480 Bcc 0.0029 0.386 0.138 0.129 0.9747 0.2176 -0.0513 Baa -0.0014 -0.748 -0.267 -0.250 -0.2286 0.8725 0.4319 3 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 -0.0348 -0.4507 0.8920 Bcc 0.0027 1.433 0.511 0.478 0.9729 0.1888 0.1334 Baa -0.0009 -0.461 -0.165 -0.154 -0.1822 0.9248 -0.3341 4 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 0.1104 0.3569 0.9276 Bcc 0.0017 0.904 0.323 0.302 0.9770 0.1321 -0.1672 Baa -0.0031 -0.417 -0.149 -0.139 -0.2599 0.9591 0.1122 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.2717 -0.0388 0.9616 Bcc 0.0059 0.785 0.280 0.262 0.9266 0.2804 -0.2505 Baa -0.0022 -1.173 -0.418 -0.391 0.5762 -0.5533 0.6015 6 H(1) Bbb -0.0020 -1.079 -0.385 -0.360 0.0991 0.7778 0.6206 Bcc 0.0042 2.252 0.804 0.751 0.8112 0.2980 -0.5031 Baa -0.0165 -2.209 -0.788 -0.737 -0.5264 0.7166 0.4576 7 C(13) Bbb -0.0079 -1.056 -0.377 -0.352 -0.1998 -0.6274 0.7526 Bcc 0.0243 3.264 1.165 1.089 0.8264 0.3048 0.4734 Baa -0.0090 -4.818 -1.719 -1.607 -0.5803 0.7950 0.1764 8 H(1) Bbb -0.0056 -2.962 -1.057 -0.988 -0.0380 -0.2428 0.9693 Bcc 0.0146 7.780 2.776 2.595 0.8135 0.5558 0.1711 Baa -0.0036 -1.919 -0.685 -0.640 -0.4956 0.3869 0.7776 9 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.6583 -0.4167 0.6269 Bcc 0.0063 3.381 1.206 1.128 0.5665 0.8226 -0.0482 Baa -0.0125 -1.673 -0.597 -0.558 0.7782 -0.5354 -0.3281 10 C(13) Bbb -0.0054 -0.726 -0.259 -0.242 0.4482 0.1077 0.8874 Bcc 0.0179 2.398 0.856 0.800 0.4398 0.8377 -0.3239 Baa -0.0110 -5.872 -2.095 -1.959 0.9957 -0.0831 -0.0421 11 H(1) Bbb -0.0085 -4.537 -1.619 -1.513 0.0537 0.1439 0.9881 Bcc 0.0195 10.409 3.714 3.472 0.0760 0.9861 -0.1477 Baa -0.0059 -0.794 -0.283 -0.265 0.6945 0.4315 0.5758 12 C(13) Bbb -0.0052 -0.697 -0.249 -0.233 -0.6641 0.6925 0.2819 Bcc 0.0111 1.491 0.532 0.497 -0.2770 -0.5781 0.7675 Baa -0.0024 -1.293 -0.461 -0.431 0.5729 0.4168 0.7057 13 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 0.7845 -0.5282 -0.3249 Bcc 0.0047 2.510 0.896 0.837 0.2373 0.7397 -0.6296 Baa -0.0042 -2.246 -0.801 -0.749 0.2437 0.8639 0.4407 14 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 0.9088 -0.3621 0.2071 Bcc 0.0081 4.312 1.539 1.438 -0.3385 -0.3501 0.8734 Baa -0.0045 -2.402 -0.857 -0.801 -0.1246 0.7933 0.5959 15 H(1) Bbb -0.0044 -2.328 -0.831 -0.777 0.9794 0.1945 -0.0541 Bcc 0.0089 4.730 1.688 1.578 0.1589 -0.5769 0.8012 Baa -0.0041 0.299 0.107 0.100 0.2956 0.3185 0.9007 16 O(17) Bbb -0.0032 0.235 0.084 0.078 0.0613 0.9345 -0.3506 Bcc 0.0074 -0.534 -0.190 -0.178 0.9533 -0.1588 -0.2567 Baa -0.0143 1.033 0.369 0.345 0.3538 0.8845 -0.3041 17 O(17) Bbb -0.0130 0.942 0.336 0.314 0.5783 0.0486 0.8144 Bcc 0.0273 -1.975 -0.705 -0.659 0.7351 -0.4640 -0.4943 Baa -0.0102 -5.416 -1.933 -1.807 0.6858 -0.0094 0.7278 18 H(1) Bbb -0.0089 -4.729 -1.687 -1.577 0.3674 0.8676 -0.3350 Bcc 0.0190 10.145 3.620 3.384 0.6283 -0.4971 -0.5984 Baa -0.8311 60.135 21.458 20.059 -0.1570 0.1365 0.9781 19 O(17) Bbb -0.7454 53.938 19.246 17.992 0.3454 0.9355 -0.0752 Bcc 1.5765 -114.073 -40.704 -38.051 0.9252 -0.3260 0.1940 Baa -1.5510 112.228 40.046 37.435 -0.2821 -0.2743 0.9193 20 O(17) Bbb -1.5092 109.204 38.967 36.427 0.2338 0.9097 0.3431 Bcc 3.0602 -221.432 -79.013 -73.862 0.9304 -0.3118 0.1925 --------------------------------------------------------------------------------- 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 --- -4.7410 0.0011 0.0012 0.0013 6.2450 15.0121 Low frequencies --- 69.6099 90.2443 132.9071 Diagonal vibrational polarizability: 15.0803864 32.1077610 10.7738341 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 -- 69.5894 90.1017 132.8841 Red. masses -- 6.2920 5.3072 4.4414 Frc consts -- 0.0180 0.0254 0.0462 IR Inten -- 1.6523 3.0946 2.0935 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.15 -0.22 0.00 -0.09 0.40 -0.14 0.09 0.11 2 6 0.08 0.13 -0.18 -0.01 -0.09 0.20 -0.04 0.07 0.05 3 1 0.22 0.16 -0.17 -0.13 -0.26 0.14 -0.04 0.02 0.03 4 1 0.07 0.19 -0.25 0.05 -0.01 0.22 0.02 0.18 0.05 5 6 0.05 0.01 -0.05 0.06 0.03 0.01 0.00 0.00 0.00 6 1 -0.08 0.04 -0.04 0.18 0.16 0.04 -0.01 0.12 0.03 7 6 0.04 -0.13 0.08 0.01 0.00 -0.04 -0.06 -0.17 0.06 8 1 0.07 -0.28 0.03 0.01 0.04 -0.03 -0.13 -0.37 -0.02 9 1 0.02 -0.13 0.23 -0.02 0.01 -0.08 -0.05 -0.18 0.30 10 6 0.03 -0.05 0.08 0.01 -0.07 -0.04 -0.03 0.00 -0.05 11 1 0.06 -0.05 0.11 0.01 -0.01 -0.10 0.03 0.13 -0.11 12 6 0.05 0.02 0.09 -0.01 -0.23 -0.07 0.12 -0.03 -0.06 13 1 0.18 -0.02 0.12 -0.10 -0.21 -0.16 0.36 -0.13 -0.09 14 1 -0.05 -0.03 0.06 0.04 -0.23 -0.01 -0.01 -0.19 0.00 15 1 0.05 0.17 0.11 -0.02 -0.34 -0.05 0.13 0.20 -0.12 16 8 0.20 0.00 -0.07 0.05 0.03 -0.17 0.18 -0.01 -0.14 17 8 0.04 -0.05 0.07 0.00 0.17 -0.20 -0.10 0.02 0.07 18 1 0.11 -0.07 0.21 0.05 0.01 -0.15 0.03 -0.08 0.28 19 8 -0.02 -0.03 0.03 0.03 -0.06 0.15 -0.26 0.09 -0.03 20 8 -0.45 0.08 -0.06 -0.13 0.18 0.15 0.17 0.01 0.07 4 5 6 A A A Frequencies -- 174.2644 191.1064 218.5687 Red. masses -- 3.9154 4.1152 1.0792 Frc consts -- 0.0701 0.0886 0.0304 IR Inten -- 4.9634 0.2644 0.2238 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.04 -0.19 -0.06 -0.01 0.08 0.22 0.00 -0.53 2 6 -0.04 0.04 -0.11 -0.04 -0.01 0.11 0.00 0.03 0.01 3 1 0.09 0.10 -0.09 -0.19 0.04 0.13 -0.18 0.56 0.19 4 1 -0.09 0.02 -0.18 0.04 -0.03 0.26 -0.04 -0.40 0.34 5 6 -0.10 -0.01 0.04 0.05 -0.07 -0.04 0.01 -0.02 0.01 6 1 -0.19 -0.05 0.04 0.12 -0.09 -0.05 0.03 -0.02 0.01 7 6 -0.06 -0.02 0.11 0.00 -0.05 -0.11 0.01 -0.02 0.00 8 1 -0.09 -0.10 0.08 0.01 -0.01 -0.10 0.00 -0.04 -0.01 9 1 -0.03 -0.03 0.19 0.06 -0.06 -0.13 0.01 -0.02 0.03 10 6 -0.03 0.03 0.03 -0.05 0.05 0.00 0.01 -0.01 0.00 11 1 -0.04 0.09 -0.05 0.06 0.06 0.11 0.01 -0.01 0.00 12 6 0.12 -0.05 0.00 -0.25 0.14 0.04 0.01 -0.01 0.00 13 1 0.40 -0.17 -0.06 -0.45 0.23 0.08 -0.02 0.01 0.01 14 1 -0.02 -0.23 0.09 -0.18 0.28 -0.07 0.03 0.01 0.00 15 1 0.14 0.20 -0.06 -0.28 -0.02 0.15 0.01 -0.03 0.00 16 8 -0.12 -0.02 0.07 0.14 -0.08 -0.02 0.00 -0.02 -0.01 17 8 0.25 -0.06 -0.20 0.21 -0.14 -0.04 -0.02 0.04 -0.02 18 1 0.14 -0.17 -0.45 0.19 -0.16 -0.08 -0.01 0.02 -0.02 19 8 -0.08 0.05 0.04 -0.10 0.08 0.00 0.00 -0.01 0.00 20 8 0.02 0.06 0.07 0.01 0.08 0.03 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 238.2761 272.6471 324.2138 Red. masses -- 1.1208 4.6983 3.7193 Frc consts -- 0.0375 0.2058 0.2303 IR Inten -- 0.0703 3.2751 1.9834 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.03 0.32 -0.10 -0.07 -0.25 0.15 0.01 2 6 0.01 0.01 -0.04 0.23 -0.08 -0.07 0.02 0.11 -0.02 3 1 0.08 -0.01 -0.05 0.38 -0.12 -0.08 0.22 0.07 -0.03 4 1 -0.01 0.05 -0.10 0.10 -0.14 -0.23 0.09 0.36 -0.13 5 6 -0.01 -0.01 0.02 0.12 0.00 0.07 0.03 -0.11 0.08 6 1 -0.03 0.00 0.02 0.10 -0.07 0.05 0.00 -0.20 0.05 7 6 -0.01 -0.03 0.04 0.06 0.00 -0.01 -0.02 -0.15 -0.01 8 1 -0.04 -0.08 0.02 0.03 0.05 0.01 -0.12 -0.21 -0.04 9 1 -0.01 -0.03 0.09 0.01 0.01 -0.04 -0.03 -0.15 0.08 10 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.12 -0.11 11 1 -0.01 0.01 -0.04 0.10 0.10 0.00 0.03 -0.17 -0.04 12 6 0.05 0.00 -0.01 -0.15 -0.13 -0.03 -0.08 0.12 -0.05 13 1 -0.47 0.23 0.12 -0.19 -0.15 -0.21 0.06 0.10 0.11 14 1 0.48 0.34 0.00 -0.24 -0.20 -0.01 -0.25 0.16 -0.26 15 1 0.09 -0.53 -0.14 -0.20 -0.17 0.13 -0.12 0.36 0.06 16 8 -0.01 -0.01 0.01 -0.01 0.02 0.14 -0.04 -0.11 0.11 17 8 0.00 0.01 -0.01 0.06 0.20 0.01 -0.04 0.16 -0.02 18 1 -0.01 0.00 -0.02 0.04 0.10 -0.07 -0.04 0.04 -0.05 19 8 -0.03 0.00 0.00 -0.25 0.08 -0.05 0.07 -0.12 -0.02 20 8 0.01 0.03 0.01 -0.03 -0.10 -0.03 0.06 0.16 0.03 10 11 12 A A A Frequencies -- 346.5709 362.8214 432.6383 Red. masses -- 2.4897 2.6660 2.0876 Frc consts -- 0.1762 0.2068 0.2302 IR Inten -- 4.5878 4.2905 21.6726 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.15 -0.09 -0.34 0.18 0.04 -0.05 -0.01 -0.13 2 6 0.03 -0.11 -0.03 -0.05 0.14 0.03 -0.01 -0.02 -0.04 3 1 0.06 -0.08 -0.03 0.01 0.15 0.04 0.18 0.05 -0.01 4 1 -0.13 -0.32 -0.10 0.09 0.36 0.06 -0.08 -0.01 -0.15 5 6 -0.06 0.06 0.07 0.01 -0.08 0.03 -0.06 -0.09 0.12 6 1 -0.14 0.16 0.09 -0.02 -0.09 0.03 -0.11 -0.06 0.13 7 6 -0.08 -0.04 0.15 0.07 -0.03 0.06 -0.07 0.09 0.02 8 1 -0.24 -0.33 0.04 0.02 -0.11 0.03 -0.09 0.48 0.16 9 1 -0.04 -0.07 0.48 0.19 -0.06 0.15 0.03 0.09 -0.38 10 6 -0.02 0.04 -0.04 0.08 0.12 0.06 -0.06 0.04 0.01 11 1 -0.08 -0.01 -0.05 0.11 0.15 0.05 -0.11 0.03 -0.02 12 6 -0.12 -0.03 -0.05 -0.07 -0.13 0.02 0.01 0.01 -0.01 13 1 -0.15 -0.05 -0.19 -0.19 -0.15 -0.29 0.03 -0.01 -0.03 14 1 -0.21 -0.09 -0.06 -0.10 -0.24 0.12 0.03 -0.03 0.06 15 1 -0.17 -0.05 0.09 -0.11 -0.32 0.18 0.03 0.00 -0.07 16 8 0.05 0.06 -0.03 -0.02 -0.10 -0.01 0.12 -0.11 -0.04 17 8 0.02 -0.03 0.04 -0.06 -0.01 -0.05 -0.02 0.08 -0.02 18 1 0.05 -0.06 0.09 -0.12 0.20 -0.09 0.20 -0.53 0.20 19 8 0.12 0.01 -0.04 0.08 0.13 -0.02 0.04 0.02 0.00 20 8 0.05 0.09 -0.05 0.00 -0.02 -0.09 0.00 -0.01 -0.02 13 14 15 A A A Frequencies -- 459.3544 511.7486 533.4064 Red. masses -- 1.2709 3.9768 3.7529 Frc consts -- 0.1580 0.6136 0.6291 IR Inten -- 137.6234 5.8373 4.8747 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.05 0.10 0.12 -0.05 -0.05 -0.07 0.00 2 6 -0.02 0.01 0.01 0.19 0.10 0.08 -0.13 -0.06 -0.05 3 1 -0.09 -0.01 0.01 0.37 0.21 0.11 -0.24 -0.10 -0.06 4 1 0.03 0.03 0.06 0.15 0.14 -0.02 -0.14 -0.13 0.00 5 6 0.01 0.03 -0.04 0.06 0.07 0.15 -0.06 -0.02 -0.05 6 1 0.03 0.01 -0.05 0.05 0.23 0.19 -0.11 -0.06 -0.07 7 6 0.05 -0.02 -0.01 0.02 0.09 0.10 0.01 -0.02 -0.01 8 1 0.08 -0.11 -0.04 0.02 0.41 0.21 0.20 0.24 0.09 9 1 0.01 -0.01 0.08 -0.13 0.14 -0.24 -0.07 0.01 -0.32 10 6 0.05 -0.03 0.01 0.03 -0.12 0.00 0.00 -0.12 0.12 11 1 0.08 -0.02 0.04 0.00 -0.16 0.00 0.00 -0.20 0.18 12 6 0.00 -0.02 0.04 -0.03 -0.02 0.05 0.03 -0.11 0.21 13 1 -0.05 0.00 0.01 -0.03 -0.01 0.09 0.02 -0.13 0.15 14 1 -0.02 -0.02 0.02 -0.11 0.02 -0.07 0.02 -0.14 0.25 15 1 -0.02 -0.06 0.10 -0.06 0.04 0.16 0.03 -0.16 0.22 16 8 -0.06 0.04 0.02 -0.07 0.00 -0.11 0.05 0.02 0.02 17 8 -0.02 0.02 -0.01 -0.08 -0.21 -0.08 0.04 0.08 0.05 18 1 0.25 -0.90 0.20 -0.12 0.01 -0.08 -0.06 0.41 -0.05 19 8 -0.01 0.01 -0.03 -0.10 -0.06 -0.09 -0.04 -0.02 -0.16 20 8 0.01 0.02 -0.03 0.04 0.10 -0.03 0.08 0.19 -0.10 16 17 18 A A A Frequencies -- 622.6897 793.3581 856.7551 Red. masses -- 2.8022 3.2378 2.1969 Frc consts -- 0.6402 1.2007 0.9501 IR Inten -- 2.8028 1.8938 3.1419 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.04 -0.03 -0.08 0.01 0.11 -0.16 -0.01 -0.21 2 6 -0.15 -0.03 -0.04 0.00 -0.01 -0.04 -0.04 -0.03 0.03 3 1 -0.19 -0.03 -0.04 -0.31 -0.04 -0.04 0.33 0.10 0.07 4 1 -0.16 -0.06 -0.02 0.20 0.06 0.23 -0.15 0.04 -0.22 5 6 -0.09 0.01 0.05 0.06 -0.02 -0.10 -0.03 -0.05 0.08 6 1 -0.26 0.07 0.06 -0.07 -0.18 -0.14 0.15 0.15 0.13 7 6 0.11 0.03 0.12 0.09 0.20 0.15 0.04 -0.10 -0.08 8 1 0.08 0.26 0.19 0.12 -0.10 0.05 0.00 0.04 -0.04 9 1 0.11 0.05 -0.14 0.16 0.18 0.44 0.19 -0.13 -0.20 10 6 0.25 -0.07 -0.07 -0.04 0.13 0.03 0.04 0.14 0.02 11 1 0.25 0.03 -0.18 -0.26 -0.15 0.06 0.10 -0.03 0.25 12 6 0.00 0.03 -0.10 -0.02 0.05 -0.05 0.01 0.08 0.00 13 1 -0.16 0.10 -0.07 -0.01 -0.01 -0.35 -0.01 -0.01 -0.48 14 1 -0.22 0.16 -0.45 0.01 -0.12 0.17 0.03 -0.19 0.32 15 1 -0.13 0.06 0.31 0.01 -0.09 -0.12 0.02 -0.19 -0.02 16 8 0.03 0.03 -0.02 0.04 -0.09 0.03 -0.04 0.11 -0.05 17 8 0.03 0.01 0.02 -0.01 0.02 -0.01 0.03 0.00 0.03 18 1 0.00 0.10 -0.01 0.01 0.00 0.01 0.02 0.00 0.02 19 8 -0.07 -0.01 0.02 -0.09 -0.21 -0.06 -0.03 -0.13 -0.02 20 8 -0.03 -0.05 0.04 0.01 0.04 0.03 0.00 0.01 0.02 19 20 21 A A A Frequencies -- 887.9976 911.5014 956.5336 Red. masses -- 2.3505 1.7524 2.0167 Frc consts -- 1.0920 0.8578 1.0872 IR Inten -- 8.8343 7.4525 1.7804 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.01 0.07 0.55 0.03 0.33 -0.17 0.01 0.04 2 6 0.06 -0.01 -0.02 0.05 0.11 0.00 0.11 -0.03 -0.02 3 1 -0.21 0.03 0.00 -0.20 -0.21 -0.10 -0.15 0.08 0.03 4 1 0.27 0.08 0.25 -0.11 -0.22 0.05 0.41 0.15 0.29 5 6 0.02 -0.06 -0.06 -0.05 0.09 -0.02 0.00 -0.09 -0.07 6 1 -0.19 0.06 -0.04 -0.26 -0.03 -0.06 -0.14 -0.07 -0.08 7 6 0.05 -0.14 0.15 -0.05 -0.10 -0.02 -0.16 -0.01 0.01 8 1 0.30 0.32 0.31 0.02 0.14 0.06 -0.32 0.13 0.05 9 1 0.06 -0.11 -0.43 -0.06 -0.08 -0.27 -0.17 0.00 -0.10 10 6 -0.12 -0.04 0.08 0.04 0.05 0.02 0.06 0.07 -0.06 11 1 -0.11 -0.04 0.08 0.08 0.02 0.09 -0.06 0.11 -0.23 12 6 -0.04 0.03 -0.14 0.03 0.05 -0.01 0.08 0.00 0.08 13 1 0.01 0.01 -0.16 -0.06 0.02 -0.33 -0.13 0.05 -0.07 14 1 0.03 0.00 -0.04 -0.05 -0.10 0.09 -0.15 -0.02 -0.10 15 1 0.01 0.02 -0.32 0.00 -0.13 0.13 -0.04 -0.08 0.51 16 8 -0.06 0.08 -0.03 0.03 -0.07 0.06 -0.04 0.03 -0.05 17 8 0.03 0.01 0.04 -0.04 -0.01 -0.05 0.04 0.02 0.05 18 1 0.02 -0.03 0.01 -0.03 0.00 -0.02 0.02 -0.01 0.01 19 8 0.03 0.05 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 20 8 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 1026.9079 1044.6027 1060.0263 Red. masses -- 2.0358 4.0428 1.3551 Frc consts -- 1.2649 2.5992 0.8971 IR Inten -- 0.3090 1.4460 1.1194 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 0.04 0.21 -0.19 -0.01 0.04 0.13 0.00 -0.08 2 6 0.05 0.09 0.02 0.02 -0.04 -0.06 -0.02 0.02 0.07 3 1 -0.04 -0.10 -0.03 -0.26 0.01 -0.03 0.30 -0.01 0.05 4 1 -0.04 -0.10 0.05 0.22 0.05 0.19 -0.22 -0.05 -0.20 5 6 -0.10 -0.04 0.02 -0.01 -0.07 0.05 -0.01 -0.02 -0.07 6 1 -0.31 -0.02 0.02 -0.19 -0.03 0.05 0.21 -0.04 -0.07 7 6 0.09 0.00 -0.02 0.05 -0.06 0.01 0.01 -0.02 0.03 8 1 -0.08 -0.01 -0.03 -0.21 0.11 0.05 0.36 -0.02 0.04 9 1 0.51 -0.09 0.00 0.37 -0.12 -0.13 0.18 -0.05 -0.06 10 6 -0.01 0.08 -0.06 -0.01 0.11 -0.09 -0.08 0.05 0.03 11 1 -0.02 0.12 -0.12 0.00 0.18 -0.16 -0.32 0.11 -0.30 12 6 -0.05 -0.08 0.05 -0.04 -0.07 0.07 0.07 -0.04 -0.02 13 1 0.10 -0.05 0.47 0.09 -0.05 0.43 -0.16 0.07 0.07 14 1 0.12 0.11 -0.01 0.11 0.08 0.04 -0.16 0.08 -0.35 15 1 0.02 0.17 -0.19 0.01 0.14 -0.13 -0.06 0.06 0.38 16 8 -0.07 -0.03 -0.10 0.15 0.21 0.19 0.01 0.02 0.02 17 8 0.06 0.03 0.08 -0.13 -0.09 -0.19 -0.01 0.00 -0.02 18 1 0.02 -0.02 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 19 8 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 0.00 -0.03 -0.01 20 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1105.4173 1174.2345 1181.1633 Red. masses -- 2.9135 2.2553 2.2144 Frc consts -- 2.0976 1.8322 1.8203 IR Inten -- 25.9503 16.7538 36.8124 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.02 -0.05 0.01 0.02 0.19 -0.39 -0.03 -0.09 2 6 -0.12 -0.01 -0.09 -0.02 0.03 -0.10 0.06 -0.11 -0.01 3 1 -0.30 -0.08 -0.12 -0.38 -0.11 -0.13 -0.03 0.26 0.11 4 1 -0.15 -0.07 -0.07 0.05 -0.10 0.15 0.34 0.24 0.14 5 6 0.25 0.14 0.04 0.04 -0.03 0.18 -0.11 0.20 0.05 6 1 0.36 0.37 0.11 -0.07 0.00 0.18 -0.33 0.32 0.08 7 6 0.00 -0.10 0.07 0.09 0.02 -0.08 0.05 -0.04 -0.09 8 1 -0.13 0.27 0.19 0.04 -0.16 -0.14 0.29 -0.11 -0.11 9 1 -0.12 -0.05 -0.24 0.30 -0.04 0.10 0.07 -0.04 -0.04 10 6 -0.03 0.12 -0.10 -0.15 -0.09 -0.04 -0.05 0.05 0.05 11 1 -0.05 0.24 -0.24 -0.26 -0.10 -0.16 0.03 0.12 0.08 12 6 -0.02 -0.04 0.06 0.09 0.06 0.03 0.04 -0.04 -0.03 13 1 0.02 -0.02 0.23 -0.14 0.07 -0.30 -0.09 0.04 0.09 14 1 0.05 0.02 0.07 -0.19 -0.14 0.00 -0.05 0.06 -0.22 15 1 -0.01 0.08 0.04 -0.02 -0.18 0.39 -0.01 0.08 0.12 16 8 -0.06 -0.09 -0.02 -0.02 0.04 -0.03 0.02 -0.10 0.02 17 8 0.02 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 18 1 0.00 -0.06 -0.02 0.01 0.01 0.02 -0.03 -0.01 -0.07 19 8 0.01 -0.04 0.01 0.02 0.05 -0.02 0.00 -0.03 0.00 20 8 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1198.9529 1273.9438 1282.8512 Red. masses -- 2.3486 9.9562 1.1790 Frc consts -- 1.9892 9.5202 1.1432 IR Inten -- 3.2883 15.5482 3.2893 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 0.14 0.00 -0.01 -0.04 -0.03 0.01 0.07 2 6 -0.01 0.04 -0.07 0.00 -0.01 0.00 0.01 0.01 -0.02 3 1 -0.26 -0.12 -0.12 0.01 0.01 0.01 -0.05 -0.01 -0.02 4 1 -0.02 -0.12 0.08 0.00 0.03 -0.02 0.01 -0.06 0.05 5 6 0.07 -0.07 0.10 0.02 0.02 -0.04 -0.03 -0.02 0.08 6 1 0.14 -0.10 0.09 0.05 0.21 0.01 0.00 -0.36 -0.01 7 6 -0.06 0.01 -0.07 -0.04 -0.01 0.00 0.01 -0.02 -0.01 8 1 -0.17 0.00 -0.07 -0.32 0.06 0.01 0.56 -0.10 -0.02 9 1 -0.15 0.02 0.11 0.15 -0.05 -0.05 -0.57 0.11 0.03 10 6 0.03 0.08 0.21 0.03 0.05 0.10 0.01 0.04 -0.02 11 1 0.14 -0.01 0.45 0.11 0.00 0.25 0.09 0.31 -0.22 12 6 0.04 -0.09 -0.12 -0.01 -0.08 -0.05 -0.03 0.00 0.01 13 1 -0.11 0.04 0.18 -0.02 -0.01 0.25 0.05 -0.02 0.05 14 1 -0.03 0.20 -0.51 0.04 0.09 -0.19 0.06 0.01 0.10 15 1 -0.02 0.23 0.04 -0.02 0.14 -0.01 -0.01 0.02 -0.06 16 8 -0.01 0.04 -0.03 -0.01 -0.02 0.02 0.00 0.02 -0.03 17 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 -0.01 0.04 0.04 0.01 0.08 0.02 0.01 0.04 19 8 -0.02 -0.05 0.02 0.13 0.09 -0.53 0.01 -0.02 -0.03 20 8 0.02 0.03 -0.05 -0.13 -0.08 0.49 -0.01 0.00 0.02 31 32 33 A A A Frequencies -- 1323.8657 1369.5395 1374.4224 Red. masses -- 1.3677 1.2576 1.5296 Frc consts -- 1.4123 1.3897 1.7024 IR Inten -- 1.6112 9.8543 5.1352 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 0.17 0.09 0.00 0.02 0.10 0.00 0.10 2 6 0.02 0.01 -0.07 0.00 0.02 -0.01 0.00 0.01 -0.02 3 1 -0.12 0.02 -0.06 0.04 -0.04 -0.02 0.07 0.02 -0.02 4 1 0.16 -0.01 0.17 0.02 -0.02 0.05 0.08 -0.01 0.11 5 6 -0.09 -0.01 0.02 -0.02 -0.07 -0.04 -0.08 -0.04 -0.03 6 1 0.68 0.25 0.12 0.05 0.50 0.12 0.38 0.16 0.04 7 6 -0.10 0.01 0.01 0.03 0.03 -0.01 0.06 0.01 0.06 8 1 0.34 -0.09 -0.02 -0.17 0.00 -0.02 0.03 0.00 0.05 9 1 0.32 -0.08 -0.05 -0.08 0.05 0.08 -0.22 0.08 -0.02 10 6 0.08 -0.01 0.02 -0.04 -0.06 0.07 -0.10 0.03 -0.13 11 1 -0.15 -0.09 -0.16 0.33 0.65 -0.26 0.42 -0.08 0.57 12 6 -0.04 0.01 -0.01 0.00 0.03 0.02 0.05 -0.02 -0.03 13 1 0.10 -0.04 0.00 -0.03 0.00 -0.17 -0.10 0.08 0.21 14 1 0.09 0.03 0.09 -0.08 0.01 -0.04 -0.01 -0.13 0.06 15 1 -0.02 0.01 -0.06 0.04 -0.03 -0.13 -0.05 0.02 0.30 16 8 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 0.01 0.02 0.02 19 8 -0.01 0.01 0.00 0.01 -0.04 -0.01 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1383.0976 1419.3582 1421.4091 Red. masses -- 1.2069 1.2963 1.3317 Frc consts -- 1.3603 1.5386 1.5853 IR Inten -- 11.6205 13.0118 11.8826 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.00 0.51 -0.12 0.25 -0.03 0.01 -0.13 2 6 0.01 0.02 0.00 -0.13 -0.04 -0.06 0.00 0.01 0.02 3 1 0.01 -0.08 -0.03 0.50 0.24 0.05 -0.01 -0.13 -0.03 4 1 -0.04 -0.09 0.03 0.30 0.27 0.32 -0.05 -0.02 -0.02 5 6 -0.01 -0.08 -0.02 0.05 0.00 0.02 0.08 -0.04 0.00 6 1 -0.20 0.59 0.16 -0.17 -0.01 0.01 -0.38 0.25 0.06 7 6 0.05 -0.01 -0.03 -0.02 0.00 -0.01 -0.10 0.03 -0.02 8 1 0.06 -0.08 -0.06 0.06 -0.03 -0.02 0.38 -0.02 -0.02 9 1 -0.45 0.10 -0.01 0.00 0.00 -0.01 0.21 -0.04 0.10 10 6 0.04 0.05 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 11 1 -0.41 -0.38 -0.06 -0.04 -0.03 -0.01 0.17 0.09 0.06 12 6 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 -0.09 13 1 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.14 0.06 0.40 14 1 0.05 0.05 -0.01 -0.01 0.02 -0.03 0.05 -0.23 0.28 15 1 0.00 0.06 -0.02 0.01 0.01 -0.04 -0.10 -0.20 0.28 16 8 0.00 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 0.01 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.02 0.01 0.03 0.06 0.05 0.13 0.08 0.07 0.17 19 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1436.2121 1442.8118 1465.0758 Red. masses -- 1.3881 1.1271 1.0913 Frc consts -- 1.6870 1.3823 1.3801 IR Inten -- 11.4601 36.4748 3.5943 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.02 -0.11 0.07 -0.01 -0.03 0.03 0.00 -0.10 2 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 3 1 -0.04 -0.12 -0.03 0.06 -0.05 -0.02 0.02 -0.10 -0.03 4 1 -0.05 -0.05 -0.02 0.02 0.02 0.05 0.05 0.03 0.06 5 6 0.05 -0.02 0.00 0.03 -0.02 0.01 -0.01 0.00 0.00 6 1 -0.19 0.13 0.04 -0.12 0.04 0.02 0.03 0.04 0.01 7 6 -0.09 0.04 0.03 -0.02 0.01 0.00 -0.01 -0.05 -0.06 8 1 0.40 -0.21 -0.04 0.11 -0.06 -0.02 0.18 0.64 0.20 9 1 0.20 -0.02 -0.13 0.02 0.01 -0.03 0.02 -0.07 0.66 10 6 -0.01 0.00 -0.08 0.00 0.01 -0.01 -0.01 0.00 -0.03 11 1 0.25 -0.04 0.26 0.05 0.00 0.06 0.00 -0.06 0.05 12 6 0.02 -0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.03 13 1 -0.16 -0.06 -0.39 0.01 -0.01 0.01 0.03 -0.04 -0.08 14 1 -0.06 0.23 -0.29 0.04 0.01 0.02 -0.04 0.07 -0.10 15 1 0.12 0.20 -0.29 -0.01 0.01 0.05 0.03 -0.03 -0.06 16 8 -0.01 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.02 0.00 0.05 0.00 0.00 0.00 18 1 0.07 0.04 0.13 -0.42 -0.34 -0.80 -0.01 -0.01 -0.03 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.4363 1495.6448 1508.4153 Red. masses -- 1.0476 1.0442 1.0548 Frc consts -- 1.3747 1.3763 1.4141 IR Inten -- 4.8110 6.7458 5.4716 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.05 0.59 0.08 -0.01 -0.12 -0.31 0.07 -0.16 2 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.02 0.04 -0.01 3 1 0.19 0.42 0.12 -0.06 -0.08 -0.02 0.45 -0.43 -0.16 4 1 -0.23 -0.42 -0.04 0.05 0.10 -0.01 0.09 -0.38 0.52 5 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.04 0.00 6 1 -0.09 0.05 -0.02 0.02 0.00 0.00 0.02 -0.08 -0.03 7 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 8 1 0.03 0.07 0.03 -0.03 -0.08 -0.02 -0.08 -0.04 -0.01 9 1 0.04 -0.01 0.08 -0.03 0.02 -0.09 0.03 -0.01 -0.07 10 6 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.01 11 1 0.04 0.00 0.04 0.03 0.01 0.08 -0.02 0.00 -0.02 12 6 0.00 0.01 0.01 -0.03 0.02 0.01 0.00 0.01 0.00 13 1 0.14 -0.05 0.00 0.61 -0.25 -0.08 0.02 0.00 0.03 14 1 -0.03 0.06 -0.09 0.09 0.37 -0.30 -0.05 -0.02 -0.02 15 1 0.00 -0.15 0.01 -0.06 -0.46 0.19 0.01 -0.06 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.03 0.02 0.00 0.03 0.01 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 -- 1519.5564 3052.8837 3059.5818 Red. masses -- 1.0515 1.0596 1.0402 Frc consts -- 1.4305 5.8184 5.7370 IR Inten -- 6.8023 4.7447 19.2975 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.01 0.02 -0.02 -0.19 0.00 0.07 0.52 -0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.03 3 1 0.07 0.00 0.00 0.00 0.06 -0.17 -0.01 -0.20 0.61 4 1 -0.01 -0.06 0.04 -0.10 0.06 0.07 0.34 -0.20 -0.22 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 6 1 -0.06 -0.01 -0.01 0.00 0.03 -0.09 0.00 0.05 -0.19 7 6 0.00 0.00 -0.01 -0.01 -0.04 -0.05 0.00 -0.01 -0.02 8 1 -0.04 0.05 0.01 -0.02 -0.20 0.54 -0.01 -0.06 0.18 9 1 0.04 -0.01 0.05 0.15 0.72 0.02 0.03 0.17 0.00 10 6 -0.02 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.03 0.06 -0.03 0.08 -0.08 -0.08 0.03 -0.03 -0.03 12 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.09 -0.32 -0.02 -0.06 0.01 -0.02 -0.04 0.01 14 1 0.60 0.26 0.22 -0.03 0.03 0.03 -0.02 0.03 0.02 15 1 -0.15 0.44 0.41 0.04 0.00 0.01 0.04 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.04 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 46 47 48 A A A Frequencies -- 3064.9218 3068.3704 3096.4918 Red. masses -- 1.0751 1.0440 1.0864 Frc consts -- 5.9505 5.7912 6.1373 IR Inten -- 5.1613 17.2512 13.2245 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.15 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 0.00 -0.01 4 1 0.10 -0.06 -0.07 -0.03 0.02 0.02 -0.01 0.00 0.00 5 6 0.00 0.02 -0.07 0.00 -0.01 0.03 0.00 0.00 0.00 6 1 -0.03 -0.23 0.83 0.01 0.10 -0.36 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 8 1 0.00 0.01 -0.02 0.00 -0.03 0.09 0.00 0.05 -0.14 9 1 0.05 0.24 0.01 -0.01 -0.04 0.00 -0.02 -0.08 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.04 11 1 0.03 -0.03 -0.02 0.03 -0.03 -0.03 0.60 -0.56 -0.52 12 6 0.00 -0.01 0.02 0.01 -0.02 0.04 0.01 -0.01 -0.01 13 1 0.09 0.22 -0.04 0.22 0.56 -0.10 0.00 0.00 0.00 14 1 0.11 -0.14 -0.12 0.23 -0.29 -0.23 -0.07 0.09 0.07 15 1 -0.21 -0.01 -0.06 -0.52 -0.02 -0.14 -0.02 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3103.2540 3135.1280 3142.5350 Red. masses -- 1.1010 1.1017 1.1018 Frc consts -- 6.2469 6.3801 6.4110 IR Inten -- 9.9540 22.2629 13.1484 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.09 0.00 0.09 0.68 0.01 0.00 0.01 0.00 2 6 0.00 -0.01 0.01 -0.02 -0.07 0.06 0.00 0.00 0.00 3 1 0.00 0.03 -0.10 0.00 0.21 -0.66 0.00 0.01 -0.02 4 1 0.01 -0.01 0.00 0.10 -0.08 -0.06 0.01 -0.01 -0.01 5 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 -0.05 0.18 0.00 0.04 -0.13 0.00 0.00 0.00 7 6 0.01 0.07 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.02 -0.25 0.73 0.00 0.02 -0.07 0.00 0.00 -0.01 9 1 -0.12 -0.57 -0.03 0.02 0.08 0.01 0.01 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.04 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 -0.01 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.25 0.66 -0.13 14 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.11 0.11 0.10 15 1 0.03 0.00 0.01 -0.02 0.00 -0.01 0.64 0.00 0.18 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 -- 3151.2658 3161.5539 3769.3896 Red. masses -- 1.1028 1.1023 1.0679 Frc consts -- 6.4525 6.4915 8.9396 IR Inten -- 15.2543 7.3203 91.4102 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.43 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.09 -0.23 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.65 -0.38 -0.41 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.08 0.07 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.07 -0.06 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.09 0.19 -0.04 0.00 0.00 0.00 14 1 -0.01 0.01 0.01 -0.43 0.55 0.47 0.00 0.00 0.00 15 1 -0.02 0.00 -0.01 -0.44 -0.02 -0.13 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 -0.06 -0.01 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.15 -0.46 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 864.864591573.066901681.97627 X 0.99878 0.00785 0.04874 Y -0.00589 0.99917 -0.04024 Z -0.04901 0.03990 0.99800 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10015 0.05506 0.05150 Rotational constants (GHZ): 2.08673 1.14728 1.07299 Zero-point vibrational energy 437787.5 (Joules/Mol) 104.63371 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.12 129.64 191.19 250.73 274.96 (Kelvin) 314.47 342.83 392.28 466.47 498.64 522.02 622.47 660.91 736.29 767.45 895.91 1141.46 1232.68 1277.63 1311.45 1376.24 1477.49 1502.95 1525.14 1590.45 1689.46 1699.43 1725.02 1832.92 1845.73 1904.75 1970.46 1977.48 1989.97 2042.14 2045.09 2066.39 2075.88 2107.91 2147.28 2151.90 2170.27 2186.30 4392.41 4402.05 4409.73 4414.70 4455.16 4464.88 4510.74 4521.40 4533.96 4548.77 5423.30 Zero-point correction= 0.166744 (Hartree/Particle) Thermal correction to Energy= 0.177246 Thermal correction to Enthalpy= 0.178190 Thermal correction to Gibbs Free Energy= 0.130586 Sum of electronic and zero-point Energies= -497.698585 Sum of electronic and thermal Energies= -497.688083 Sum of electronic and thermal Enthalpies= -497.687139 Sum of electronic and thermal Free Energies= -497.734744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.224 37.865 100.192 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.216 Vibrational 109.446 31.903 28.985 Vibration 1 0.598 1.969 4.165 Vibration 2 0.602 1.956 3.658 Vibration 3 0.613 1.920 2.904 Vibration 4 0.627 1.874 2.389 Vibration 5 0.634 1.852 2.217 Vibration 6 0.646 1.813 1.971 Vibration 7 0.656 1.782 1.816 Vibration 8 0.676 1.724 1.579 Vibration 9 0.709 1.627 1.289 Vibration 10 0.725 1.582 1.182 Vibration 11 0.737 1.549 1.110 Vibration 12 0.794 1.399 0.850 Vibration 13 0.817 1.340 0.768 Vibration 14 0.867 1.224 0.629 Vibration 15 0.888 1.176 0.580 Q Log10(Q) Ln(Q) Total Bot 0.860647D-60 -60.065175 -138.305176 Total V=0 0.428330D+17 16.631778 38.296085 Vib (Bot) 0.128801D-73 -73.890082 -170.138201 Vib (Bot) 1 0.296388D+01 0.471860 1.086498 Vib (Bot) 2 0.228188D+01 0.358293 0.825001 Vib (Bot) 3 0.153304D+01 0.185553 0.427252 Vib (Bot) 4 0.115481D+01 0.062511 0.143936 Vib (Bot) 5 0.104685D+01 0.019884 0.045785 Vib (Bot) 6 0.905537D+00 -0.043094 -0.099227 Vib (Bot) 7 0.823559D+00 -0.084305 -0.194120 Vib (Bot) 8 0.707874D+00 -0.150044 -0.345489 Vib (Bot) 9 0.578343D+00 -0.237814 -0.547588 Vib (Bot) 10 0.533538D+00 -0.272835 -0.628225 Vib (Bot) 11 0.504230D+00 -0.297371 -0.684723 Vib (Bot) 12 0.401905D+00 -0.395876 -0.911539 Vib (Bot) 13 0.370474D+00 -0.431242 -0.992972 Vib (Bot) 14 0.317796D+00 -0.497852 -1.146346 Vib (Bot) 15 0.298874D+00 -0.524513 -1.207735 Vib (V=0) 0.641020D+03 2.806871 6.463060 Vib (V=0) 1 0.350575D+01 0.544782 1.254406 Vib (V=0) 2 0.283602D+01 0.452709 1.042402 Vib (V=0) 3 0.211252D+01 0.324800 0.747879 Vib (V=0) 4 0.175841D+01 0.245119 0.564408 Vib (V=0) 5 0.166013D+01 0.220141 0.506894 Vib (V=0) 6 0.153441D+01 0.185941 0.428144 Vib (V=0) 7 0.146346D+01 0.165380 0.380801 Vib (V=0) 8 0.136665D+01 0.135658 0.312364 Vib (V=0) 9 0.126451D+01 0.101923 0.234687 Vib (V=0) 10 0.123121D+01 0.090331 0.207995 Vib (V=0) 11 0.121010D+01 0.082823 0.190706 Vib (V=0) 12 0.114150D+01 0.057478 0.132347 Vib (V=0) 13 0.112229D+01 0.050107 0.115376 Vib (V=0) 14 0.109245D+01 0.038401 0.088421 Vib (V=0) 15 0.108252D+01 0.034434 0.079288 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.541507D+06 5.733604 13.202111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002091 0.000002687 -0.000002173 2 6 -0.000004136 0.000002913 -0.000006342 3 1 0.000001612 -0.000000007 0.000001137 4 1 0.000000710 0.000001730 0.000000000 5 6 0.000015626 0.000000499 -0.000012394 6 1 0.000001289 -0.000002043 0.000003814 7 6 0.000004063 -0.000009034 0.000014278 8 1 0.000006603 0.000001459 -0.000002337 9 1 -0.000002486 -0.000000583 0.000000391 10 6 -0.000026859 0.000039407 0.000020283 11 1 -0.000000473 -0.000002725 -0.000000442 12 6 -0.000006170 -0.000007147 -0.000005104 13 1 0.000003030 0.000003839 0.000000835 14 1 -0.000002126 0.000000453 -0.000001780 15 1 0.000001293 -0.000000680 -0.000002339 16 8 -0.000007911 0.000005813 0.000011283 17 8 0.000003624 -0.000004912 -0.000002217 18 1 -0.000003597 0.000001771 -0.000000721 19 8 0.000018046 -0.000026948 -0.000025550 20 8 -0.000000049 -0.000006495 0.000009378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039407 RMS 0.000009861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038357 RMS 0.000005767 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00204 0.00235 0.00360 0.00482 0.00811 Eigenvalues --- 0.01533 0.02782 0.03473 0.03726 0.03867 Eigenvalues --- 0.04156 0.04426 0.04497 0.04540 0.04607 Eigenvalues --- 0.05610 0.06171 0.06895 0.07111 0.08122 Eigenvalues --- 0.10974 0.12446 0.12575 0.13094 0.13934 Eigenvalues --- 0.14748 0.15480 0.18143 0.18816 0.19094 Eigenvalues --- 0.20355 0.20982 0.24197 0.25593 0.28345 Eigenvalues --- 0.29007 0.30554 0.31047 0.32772 0.33462 Eigenvalues --- 0.33828 0.33939 0.34140 0.34330 0.34423 Eigenvalues --- 0.34486 0.34567 0.34738 0.35009 0.35222 Eigenvalues --- 0.41003 0.50954 0.52614 0.55324 Angle between quadratic step and forces= 72.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024499 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00000 0.00000 0.00000 0.00000 2.05874 R2 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R3 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 R4 2.87154 -0.00001 0.00000 -0.00003 -0.00003 2.87150 R5 2.06408 0.00000 0.00000 -0.00002 -0.00002 2.06406 R6 2.89205 0.00001 0.00000 0.00004 0.00004 2.89209 R7 2.69093 0.00000 0.00000 0.00003 0.00003 2.69096 R8 2.06371 0.00000 0.00000 -0.00001 -0.00001 2.06370 R9 2.06559 0.00000 0.00000 0.00000 0.00000 2.06558 R10 2.87658 0.00002 0.00000 0.00007 0.00007 2.87666 R11 2.05928 0.00000 0.00000 0.00000 0.00000 2.05929 R12 2.85806 0.00001 0.00000 0.00006 0.00006 2.85812 R13 2.77250 -0.00004 0.00000 -0.00021 -0.00021 2.77229 R14 2.05937 0.00000 0.00000 -0.00001 -0.00001 2.05936 R15 2.05626 0.00000 0.00000 0.00001 0.00001 2.05627 R16 2.05685 0.00000 0.00000 0.00000 0.00000 2.05684 R17 2.68518 0.00000 0.00000 0.00000 0.00000 2.68519 R18 1.82547 0.00000 0.00000 0.00000 0.00000 1.82547 R19 2.45778 0.00001 0.00000 0.00004 0.00004 2.45782 A1 1.89099 0.00000 0.00000 -0.00001 -0.00001 1.89098 A2 1.89972 0.00000 0.00000 0.00000 0.00000 1.89972 A3 1.92514 0.00000 0.00000 -0.00004 -0.00004 1.92510 A4 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A5 1.92864 0.00000 0.00000 0.00005 0.00005 1.92869 A6 1.92428 0.00000 0.00000 0.00000 0.00000 1.92428 A7 1.91281 0.00000 0.00000 -0.00002 -0.00002 1.91279 A8 1.92622 0.00000 0.00000 0.00003 0.00003 1.92625 A9 1.82995 0.00000 0.00000 0.00008 0.00008 1.83003 A10 1.93497 0.00000 0.00000 0.00003 0.00003 1.93500 A11 1.88049 0.00000 0.00000 0.00001 0.00001 1.88050 A12 1.97574 -0.00001 0.00000 -0.00013 -0.00013 1.97562 A13 1.89871 -0.00001 0.00000 -0.00008 -0.00008 1.89863 A14 1.87503 0.00001 0.00000 0.00010 0.00010 1.87512 A15 2.08157 -0.00001 0.00000 -0.00009 -0.00009 2.08148 A16 1.85963 0.00000 0.00000 0.00003 0.00003 1.85966 A17 1.88659 0.00001 0.00000 0.00006 0.00006 1.88665 A18 1.85053 0.00000 0.00000 0.00000 0.00000 1.85054 A19 1.89098 0.00000 0.00000 0.00000 0.00000 1.89099 A20 2.02524 0.00000 0.00000 -0.00009 -0.00009 2.02515 A21 1.92926 0.00000 0.00000 0.00005 0.00005 1.92931 A22 1.93239 0.00000 0.00000 -0.00001 -0.00001 1.93237 A23 1.82344 0.00000 0.00000 0.00009 0.00009 1.82353 A24 1.85199 0.00000 0.00000 -0.00001 -0.00001 1.85198 A25 1.90606 0.00000 0.00000 0.00001 0.00001 1.90606 A26 1.94119 0.00000 0.00000 -0.00003 -0.00003 1.94115 A27 1.93081 0.00000 0.00000 0.00005 0.00005 1.93086 A28 1.89253 0.00000 0.00000 -0.00004 -0.00004 1.89249 A29 1.89116 0.00000 0.00000 0.00004 0.00004 1.89120 A30 1.90103 0.00000 0.00000 -0.00003 -0.00003 1.90101 A31 1.91326 -0.00001 0.00000 -0.00004 -0.00004 1.91322 A32 1.78103 0.00000 0.00000 -0.00001 -0.00001 1.78102 A33 1.96069 -0.00002 0.00000 -0.00004 -0.00004 1.96066 D1 -1.10231 0.00000 0.00000 0.00015 0.00015 -1.10216 D2 1.03350 0.00000 0.00000 0.00019 0.00019 1.03369 D3 -3.11655 0.00000 0.00000 0.00011 0.00011 -3.11645 D4 3.09036 0.00000 0.00000 0.00016 0.00016 3.09052 D5 -1.05702 0.00000 0.00000 0.00020 0.00020 -1.05682 D6 1.07611 0.00000 0.00000 0.00011 0.00011 1.07622 D7 0.99627 0.00000 0.00000 0.00013 0.00013 0.99640 D8 3.13208 0.00000 0.00000 0.00017 0.00017 3.13225 D9 -1.01797 0.00000 0.00000 0.00009 0.00009 -1.01789 D10 1.06358 0.00000 0.00000 0.00005 0.00005 1.06363 D11 -0.94304 0.00000 0.00000 0.00000 0.00000 -0.94304 D12 -3.04633 0.00000 0.00000 -0.00002 -0.00002 -3.04635 D13 -3.09687 0.00000 0.00000 0.00006 0.00006 -3.09681 D14 1.17970 0.00000 0.00000 0.00001 0.00001 1.17971 D15 -0.92359 0.00000 0.00000 -0.00001 -0.00001 -0.92360 D16 -0.98128 0.00000 0.00000 0.00001 0.00001 -0.98127 D17 -2.98790 0.00000 0.00000 -0.00004 -0.00004 -2.98794 D18 1.19200 0.00000 0.00000 -0.00006 -0.00006 1.19194 D19 2.68556 -0.00001 0.00000 -0.00057 -0.00057 2.68498 D20 0.64896 0.00000 0.00000 -0.00059 -0.00059 0.64837 D21 -1.49707 0.00000 0.00000 -0.00055 -0.00055 -1.49762 D22 3.03932 0.00000 0.00000 0.00020 0.00020 3.03953 D23 0.85371 0.00000 0.00000 0.00029 0.00029 0.85401 D24 -1.25558 0.00001 0.00000 0.00033 0.00033 -1.25525 D25 -1.06475 0.00000 0.00000 0.00007 0.00007 -1.06467 D26 3.03283 0.00000 0.00000 0.00016 0.00016 3.03299 D27 0.92353 0.00000 0.00000 0.00020 0.00020 0.92374 D28 0.92372 0.00000 0.00000 0.00014 0.00014 0.92386 D29 -1.26189 0.00000 0.00000 0.00022 0.00022 -1.26167 D30 2.91200 0.00000 0.00000 0.00027 0.00027 2.91227 D31 0.97838 0.00000 0.00000 -0.00057 -0.00057 0.97781 D32 -1.10968 0.00000 0.00000 -0.00051 -0.00051 -1.11019 D33 3.05837 0.00000 0.00000 -0.00049 -0.00049 3.05788 D34 -1.18595 0.00000 0.00000 -0.00048 -0.00048 -1.18644 D35 3.00918 0.00000 0.00000 -0.00043 -0.00043 3.00875 D36 0.89404 0.00000 0.00000 -0.00040 -0.00040 0.89364 D37 3.12861 0.00000 0.00000 -0.00058 -0.00058 3.12803 D38 1.04055 0.00000 0.00000 -0.00052 -0.00052 1.04003 D39 -1.07459 0.00000 0.00000 -0.00049 -0.00049 -1.07508 D40 -1.27170 0.00000 0.00000 -0.00014 -0.00014 -1.27184 D41 0.75898 0.00000 0.00000 -0.00007 -0.00007 0.75892 D42 2.80200 0.00000 0.00000 -0.00005 -0.00005 2.80195 D43 1.71058 0.00000 0.00000 0.00023 0.00023 1.71081 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.691887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5196 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5304 -DE/DX = 0.0 ! ! R7 R(5,16) 1.424 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0931 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5222 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5124 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4671 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0881 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4209 -DE/DX = 0.0 ! ! R18 R(17,18) 0.966 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3458 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8457 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3022 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5354 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.503 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2529 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.596 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.3643 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.8485 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.8657 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.744 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.2018 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.788 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.4311 -DE/DX = 0.0 ! ! A15 A(5,7,10) 119.2653 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.5488 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.0939 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.0278 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.3454 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.0377 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.5387 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7176 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.4755 -DE/DX = 0.0 ! ! A24 A(12,10,19) 106.1111 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.2089 -DE/DX = 0.0 ! ! A26 A(10,12,14) 111.2217 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.6274 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.4338 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3556 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9212 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.6215 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.0457 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3394 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.1576 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.2152 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.5654 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.0645 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.5627 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.6567 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.0822 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.455 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.3257 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 60.9387 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.0322 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -174.5416 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.4375 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.5917 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -52.9177 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -56.2232 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -171.1941 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 68.2965 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 153.871 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 37.1828 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -85.7759 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 174.1404 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 48.9143 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -71.9395 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -61.0054 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 173.7684 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 52.9146 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 52.9252 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -72.301 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 166.8452 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 56.057 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -63.5799 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.2317 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -67.95 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 172.4131 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 51.2247 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 179.256 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 59.6191 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -61.5693 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -72.8632 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.4866 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 160.5428 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 14 hours 23 minutes 1.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 23:59:30 2017.