Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224677/Gau-87370.inp" -scrdir="/scratch/7224677/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 87375. 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=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r067.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 1.09218 2.35196 -0.46611 6 0.05918 2.14483 -0.16822 1 -0.02219 2.23789 0.91879 1 -0.58791 2.89881 -0.62674 6 -0.38902 0.75844 -0.63546 1 -0.30459 0.68175 -1.7283 6 0.43961 -0.37924 -0.00682 1 0.31729 -0.3839 1.07965 6 1.92491 -0.37801 -0.40652 1 2.06592 0.19716 -1.3306 1 2.19994 -1.4122 -0.64549 6 2.85716 0.14803 0.69388 1 2.78243 -0.46733 1.59848 1 2.62448 1.18165 0.97244 1 3.89916 0.12074 0.35645 8 -1.79343 0.56833 -0.45753 8 -2.0977 0.5668 0.96576 1 -2.14518 -0.40117 1.11249 8 -0.09783 -1.67212 -0.47122 8 -1.1701 -2.05923 0.2002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.094 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5301 estimate D2E/DX2 ! ! R5 R(5,6) 1.0988 estimate D2E/DX2 ! ! R6 R(5,7) 1.5415 estimate D2E/DX2 ! ! R7 R(5,16) 1.4283 estimate D2E/DX2 ! ! R8 R(7,8) 1.0933 estimate D2E/DX2 ! ! R9 R(7,9) 1.5381 estimate D2E/DX2 ! ! R10 R(7,19) 1.4751 estimate D2E/DX2 ! ! R11 R(9,10) 1.0976 estimate D2E/DX2 ! ! R12 R(9,11) 1.0965 estimate D2E/DX2 ! ! R13 R(9,12) 1.5352 estimate D2E/DX2 ! ! R14 R(12,13) 1.0966 estimate D2E/DX2 ! ! R15 R(12,14) 1.0955 estimate D2E/DX2 ! ! R16 R(12,15) 1.0956 estimate D2E/DX2 ! ! R17 R(16,17) 1.4554 estimate D2E/DX2 ! ! R18 R(17,18) 0.9802 estimate D2E/DX2 ! ! R19 R(19,20) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9306 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2746 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.3888 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2843 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0203 estimate D2E/DX2 ! ! A6 A(4,2,5) 108.8521 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1483 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7505 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.7505 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.2274 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.9627 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.3037 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.381 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.3636 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.821 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.4857 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.5654 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.7066 estimate D2E/DX2 ! ! A19 A(7,9,10) 110.0765 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.3431 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.6038 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1733 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2378 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0924 estimate D2E/DX2 ! ! A25 A(9,12,13) 110.9544 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.1227 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3805 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.7721 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7515 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6873 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.118 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.0653 estimate D2E/DX2 ! ! A33 A(7,19,20) 113.076 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.5932 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.4141 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -169.9686 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.8216 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.171 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.4462 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.7202 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.2724 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -50.6551 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 62.3264 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -64.3411 estimate D2E/DX2 ! ! D12 D(2,5,7,19) 177.7341 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -175.5775 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 57.7549 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -60.1699 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -64.9988 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 168.3336 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 50.4088 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -65.9394 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 176.9938 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 61.9174 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -20.2569 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -135.3966 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 103.9115 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -146.3509 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 98.5094 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -22.1825 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 99.4283 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -15.7114 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -136.4032 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -80.8008 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 37.6812 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 155.9295 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.3131 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -60.2508 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 179.6901 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -175.6058 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 63.8303 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -56.2288 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.3893 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -179.9532 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.9876 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -99.0095 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 1.092181 2.351955 -0.466106 2 6 0 0.059182 2.144829 -0.168216 3 1 0 -0.022193 2.237894 0.918794 4 1 0 -0.587908 2.898810 -0.626735 5 6 0 -0.389023 0.758442 -0.635463 6 1 0 -0.304588 0.681745 -1.728297 7 6 0 0.439614 -0.379239 -0.006818 8 1 0 0.317289 -0.383904 1.079653 9 6 0 1.924909 -0.378008 -0.406520 10 1 0 2.065923 0.197157 -1.330599 11 1 0 2.199943 -1.412197 -0.645492 12 6 0 2.857159 0.148033 0.693884 13 1 0 2.782429 -0.467333 1.598483 14 1 0 2.624478 1.181645 0.972439 15 1 0 3.899159 0.120742 0.356454 16 8 0 -1.793433 0.568334 -0.457525 17 8 0 -2.097700 0.566799 0.965758 18 1 0 -2.145180 -0.401169 1.112491 19 8 0 -0.097834 -1.672117 -0.471222 20 8 0 -1.170105 -2.059226 0.200203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094864 0.000000 3 H 1.781232 1.094017 0.000000 4 H 1.774134 1.094282 1.773557 0.000000 5 C 2.182185 1.530123 2.176938 2.149606 0.000000 6 H 2.516683 2.169515 3.083575 2.491804 1.098771 7 C 2.845384 2.557674 2.814144 3.490803 1.541477 8 H 3.236472 2.831658 2.648575 3.808852 2.178406 9 C 2.854765 3.146813 3.520029 4.135248 2.588091 10 H 2.517673 3.028460 3.685730 3.851905 2.612473 11 H 3.927869 4.178885 4.550609 5.133931 3.378538 12 C 3.052539 3.543880 3.564936 4.602097 3.560542 13 H 3.881733 4.166616 3.955520 5.257536 4.068310 14 H 2.405612 2.968090 2.850159 3.978120 3.441749 15 H 3.678864 4.372371 4.491721 5.368249 4.447366 16 O 3.392366 2.449738 2.796243 2.629266 1.428345 17 O 3.925858 2.903139 2.665050 3.202153 2.349513 18 H 4.533450 3.602989 3.392528 4.042260 2.735713 19 O 4.196346 3.832172 4.150428 4.599753 2.453443 20 O 5.002042 4.395561 4.505476 5.060129 3.041000 6 7 8 9 10 6 H 0.000000 7 C 2.154765 0.000000 8 H 3.067071 1.093346 0.000000 9 C 2.800148 1.538137 2.189335 0.000000 10 H 2.452002 2.174744 3.033919 1.097553 0.000000 11 H 3.439438 2.138613 2.752798 1.096494 1.754239 12 C 4.018514 2.571677 2.623493 1.535154 2.174166 13 H 4.681615 2.841396 2.520528 2.182512 3.087790 14 H 4.015383 2.858135 2.790262 2.196234 2.566161 15 H 4.725717 3.514313 3.688831 2.174522 2.492537 16 O 1.960710 2.467292 2.779356 3.837217 3.974250 17 O 3.238270 2.877300 2.597880 4.353986 4.769240 18 H 3.553950 2.816823 2.462748 4.344371 4.905107 19 O 2.676500 1.475146 2.058405 2.402164 2.985726 20 O 3.461380 2.335896 2.406757 3.574034 4.231607 11 12 13 14 15 11 H 0.000000 12 C 2.158745 0.000000 13 H 2.503494 1.096613 0.000000 14 H 3.086413 1.095485 1.770878 0.000000 15 H 2.498226 1.095613 1.770750 1.769114 0.000000 16 O 4.461489 4.809408 5.122332 4.683896 5.767886 17 O 4.998228 4.979951 5.028462 4.762042 6.044215 18 H 4.795078 5.049777 4.951959 5.027380 6.113756 19 O 2.318988 3.660929 3.745811 4.199893 4.458177 20 O 3.534271 4.618936 4.484622 5.049599 5.520336 16 17 18 19 20 16 O 0.000000 17 O 1.455443 0.000000 18 H 1.878460 0.980177 0.000000 19 O 2.809780 3.328231 2.883588 0.000000 20 O 2.779427 2.888341 2.128895 1.323038 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 1.092181 2.351955 -0.466106 2 6 0 0.059182 2.144829 -0.168216 3 1 0 -0.022193 2.237894 0.918794 4 1 0 -0.587908 2.898810 -0.626735 5 6 0 -0.389023 0.758442 -0.635463 6 1 0 -0.304588 0.681745 -1.728297 7 6 0 0.439614 -0.379239 -0.006818 8 1 0 0.317289 -0.383904 1.079653 9 6 0 1.924909 -0.378008 -0.406520 10 1 0 2.065923 0.197157 -1.330599 11 1 0 2.199943 -1.412197 -0.645492 12 6 0 2.857159 0.148033 0.693884 13 1 0 2.782429 -0.467333 1.598483 14 1 0 2.624478 1.181645 0.972439 15 1 0 3.899159 0.120742 0.356454 16 8 0 -1.793433 0.568334 -0.457525 17 8 0 -2.097700 0.566799 0.965758 18 1 0 -2.145180 -0.401169 1.112491 19 8 0 -0.097834 -1.672117 -0.471222 20 8 0 -1.170105 -2.059226 0.200203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9439413 1.3187171 0.9239293 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.9668133417 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.9539843237 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.860805655 A.U. after 20 cycles NFock= 20 Conv=0.34D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 -- -19.38168 -19.33630 -19.31671 -19.30551 -10.36843 Alpha occ. eigenvalues -- -10.36403 -10.31375 -10.29790 -10.29277 -1.30207 Alpha occ. eigenvalues -- -1.22171 -1.02645 -0.99397 -0.89974 -0.85765 Alpha occ. eigenvalues -- -0.79180 -0.73179 -0.70053 -0.63584 -0.61995 Alpha occ. eigenvalues -- -0.60135 -0.58497 -0.56993 -0.55429 -0.53866 Alpha occ. eigenvalues -- -0.50783 -0.50147 -0.49112 -0.48850 -0.47148 Alpha occ. eigenvalues -- -0.45443 -0.44852 -0.43522 -0.39039 -0.38766 Alpha occ. eigenvalues -- -0.37680 -0.35714 Alpha virt. eigenvalues -- 0.02591 0.03456 0.03678 0.04230 0.05314 Alpha virt. eigenvalues -- 0.05498 0.05856 0.05985 0.06612 0.08257 Alpha virt. eigenvalues -- 0.08480 0.09035 0.09988 0.10750 0.10924 Alpha virt. eigenvalues -- 0.11300 0.11530 0.11947 0.12566 0.12835 Alpha virt. eigenvalues -- 0.13175 0.13646 0.14217 0.14910 0.15005 Alpha virt. eigenvalues -- 0.15106 0.15385 0.15945 0.16416 0.17054 Alpha virt. eigenvalues -- 0.17932 0.18555 0.18886 0.19858 0.20308 Alpha virt. eigenvalues -- 0.20466 0.20914 0.21842 0.22376 0.22627 Alpha virt. eigenvalues -- 0.23390 0.24372 0.24481 0.25190 0.25591 Alpha virt. eigenvalues -- 0.26032 0.26539 0.27013 0.27357 0.27804 Alpha virt. eigenvalues -- 0.28119 0.28426 0.29085 0.29693 0.30132 Alpha virt. eigenvalues -- 0.30283 0.31205 0.31976 0.32374 0.32925 Alpha virt. eigenvalues -- 0.33337 0.33490 0.34527 0.34637 0.35107 Alpha virt. eigenvalues -- 0.35652 0.36389 0.36446 0.37031 0.37522 Alpha virt. eigenvalues -- 0.37686 0.38390 0.38688 0.39179 0.39328 Alpha virt. eigenvalues -- 0.39608 0.40153 0.40900 0.42202 0.42642 Alpha virt. eigenvalues -- 0.43320 0.43442 0.44339 0.44605 0.45049 Alpha virt. eigenvalues -- 0.45514 0.45705 0.46414 0.46733 0.47125 Alpha virt. eigenvalues -- 0.47599 0.48670 0.49089 0.50175 0.50621 Alpha virt. eigenvalues -- 0.51009 0.51689 0.52293 0.52522 0.52737 Alpha virt. eigenvalues -- 0.54122 0.54826 0.55315 0.55534 0.55695 Alpha virt. eigenvalues -- 0.56212 0.56361 0.56644 0.57379 0.58200 Alpha virt. eigenvalues -- 0.58540 0.58976 0.59606 0.60558 0.61070 Alpha virt. eigenvalues -- 0.61794 0.62259 0.62372 0.63518 0.64748 Alpha virt. eigenvalues -- 0.66042 0.66665 0.67430 0.67634 0.68350 Alpha virt. eigenvalues -- 0.69641 0.70235 0.70678 0.71781 0.72315 Alpha virt. eigenvalues -- 0.74070 0.74195 0.74577 0.75798 0.76590 Alpha virt. eigenvalues -- 0.77792 0.78009 0.78549 0.79263 0.79653 Alpha virt. eigenvalues -- 0.80926 0.81237 0.81703 0.82566 0.82958 Alpha virt. eigenvalues -- 0.83372 0.83809 0.84284 0.84316 0.85614 Alpha virt. eigenvalues -- 0.86431 0.86718 0.86928 0.88030 0.88921 Alpha virt. eigenvalues -- 0.89291 0.90064 0.90176 0.91322 0.91928 Alpha virt. eigenvalues -- 0.92812 0.93007 0.93895 0.94589 0.95128 Alpha virt. eigenvalues -- 0.95312 0.96111 0.96339 0.96878 0.98285 Alpha virt. eigenvalues -- 0.98815 0.99929 1.00406 1.01328 1.01870 Alpha virt. eigenvalues -- 1.02298 1.02781 1.03516 1.04516 1.04924 Alpha virt. eigenvalues -- 1.06054 1.06901 1.07254 1.07899 1.08123 Alpha virt. eigenvalues -- 1.08698 1.09303 1.10001 1.10331 1.11585 Alpha virt. eigenvalues -- 1.12550 1.13084 1.14225 1.14666 1.14736 Alpha virt. eigenvalues -- 1.15947 1.16905 1.17722 1.18211 1.18336 Alpha virt. eigenvalues -- 1.19266 1.19981 1.20575 1.21514 1.22922 Alpha virt. eigenvalues -- 1.23563 1.24627 1.25204 1.25577 1.26531 Alpha virt. eigenvalues -- 1.27221 1.28295 1.28832 1.29982 1.30850 Alpha virt. eigenvalues -- 1.31143 1.31734 1.32745 1.33153 1.33457 Alpha virt. eigenvalues -- 1.34954 1.35512 1.36171 1.37334 1.39319 Alpha virt. eigenvalues -- 1.39603 1.40109 1.40506 1.41098 1.42123 Alpha virt. eigenvalues -- 1.43562 1.44516 1.44931 1.45732 1.47093 Alpha virt. eigenvalues -- 1.48055 1.48447 1.49141 1.49269 1.50965 Alpha virt. eigenvalues -- 1.52305 1.52905 1.53608 1.54432 1.54849 Alpha virt. eigenvalues -- 1.55203 1.55649 1.57093 1.57478 1.57770 Alpha virt. eigenvalues -- 1.58611 1.59829 1.60306 1.60975 1.61488 Alpha virt. eigenvalues -- 1.62854 1.63095 1.63957 1.64205 1.64667 Alpha virt. eigenvalues -- 1.65090 1.66860 1.67715 1.67915 1.69117 Alpha virt. eigenvalues -- 1.70915 1.71346 1.71561 1.72485 1.73075 Alpha virt. eigenvalues -- 1.73687 1.73856 1.75207 1.75542 1.75599 Alpha virt. eigenvalues -- 1.76858 1.77704 1.78815 1.79317 1.79946 Alpha virt. eigenvalues -- 1.82292 1.82885 1.82976 1.84076 1.84543 Alpha virt. eigenvalues -- 1.85650 1.86013 1.87672 1.88805 1.90296 Alpha virt. eigenvalues -- 1.92021 1.92786 1.93348 1.93683 1.94295 Alpha virt. eigenvalues -- 1.95630 1.96370 1.97437 1.98747 1.99558 Alpha virt. eigenvalues -- 1.99703 2.00696 2.02089 2.02862 2.04748 Alpha virt. eigenvalues -- 2.05764 2.05923 2.07959 2.08961 2.10156 Alpha virt. eigenvalues -- 2.10646 2.11400 2.12837 2.13837 2.14310 Alpha virt. eigenvalues -- 2.15986 2.16638 2.17595 2.18785 2.19393 Alpha virt. eigenvalues -- 2.20684 2.22773 2.22898 2.24287 2.25107 Alpha virt. eigenvalues -- 2.26009 2.26325 2.27464 2.28271 2.29044 Alpha virt. eigenvalues -- 2.29370 2.30433 2.31111 2.33627 2.34950 Alpha virt. eigenvalues -- 2.36671 2.37248 2.39437 2.39768 2.41214 Alpha virt. eigenvalues -- 2.42147 2.43370 2.44631 2.46743 2.48390 Alpha virt. eigenvalues -- 2.50761 2.51613 2.52550 2.55546 2.56302 Alpha virt. eigenvalues -- 2.57990 2.59219 2.63035 2.64639 2.65626 Alpha virt. eigenvalues -- 2.67707 2.68267 2.70860 2.73876 2.74476 Alpha virt. eigenvalues -- 2.76936 2.77787 2.80157 2.81440 2.83155 Alpha virt. eigenvalues -- 2.84591 2.85405 2.87566 2.89594 2.92458 Alpha virt. eigenvalues -- 2.92957 2.94080 2.96844 2.99089 3.01052 Alpha virt. eigenvalues -- 3.04766 3.05092 3.07567 3.08973 3.09189 Alpha virt. eigenvalues -- 3.11176 3.12810 3.15591 3.16154 3.17671 Alpha virt. eigenvalues -- 3.21181 3.22090 3.23598 3.26077 3.27445 Alpha virt. eigenvalues -- 3.30091 3.31660 3.32403 3.33687 3.35162 Alpha virt. eigenvalues -- 3.35866 3.38202 3.39485 3.40881 3.42316 Alpha virt. eigenvalues -- 3.43417 3.44772 3.45713 3.47472 3.48575 Alpha virt. eigenvalues -- 3.48984 3.49523 3.51471 3.52263 3.54006 Alpha virt. eigenvalues -- 3.54818 3.55520 3.56124 3.58259 3.59480 Alpha virt. eigenvalues -- 3.60630 3.62595 3.63856 3.65773 3.67070 Alpha virt. eigenvalues -- 3.69087 3.69221 3.70313 3.71122 3.72497 Alpha virt. eigenvalues -- 3.73395 3.73850 3.76690 3.78402 3.78655 Alpha virt. eigenvalues -- 3.80304 3.81528 3.83165 3.84648 3.86451 Alpha virt. eigenvalues -- 3.86750 3.88700 3.90510 3.90703 3.92869 Alpha virt. eigenvalues -- 3.94962 3.95882 3.96652 3.97639 3.98955 Alpha virt. eigenvalues -- 4.00099 4.02306 4.03471 4.04156 4.05126 Alpha virt. eigenvalues -- 4.06145 4.07585 4.08330 4.09738 4.10914 Alpha virt. eigenvalues -- 4.13863 4.14034 4.14785 4.15187 4.16356 Alpha virt. eigenvalues -- 4.17376 4.20915 4.21909 4.23657 4.26189 Alpha virt. eigenvalues -- 4.27098 4.28991 4.30919 4.32521 4.33804 Alpha virt. eigenvalues -- 4.36106 4.38444 4.39535 4.40947 4.41885 Alpha virt. eigenvalues -- 4.42443 4.44138 4.44695 4.46360 4.46724 Alpha virt. eigenvalues -- 4.50337 4.51685 4.52353 4.53869 4.57517 Alpha virt. eigenvalues -- 4.58209 4.59454 4.60366 4.63900 4.64406 Alpha virt. eigenvalues -- 4.64883 4.65396 4.65988 4.68596 4.68736 Alpha virt. eigenvalues -- 4.71576 4.73701 4.75879 4.76258 4.77975 Alpha virt. eigenvalues -- 4.79447 4.82890 4.83599 4.85489 4.87796 Alpha virt. eigenvalues -- 4.88816 4.90194 4.92613 4.93580 4.95061 Alpha virt. eigenvalues -- 4.96038 4.96211 5.00080 5.00183 5.01762 Alpha virt. eigenvalues -- 5.04378 5.05923 5.06776 5.09376 5.09773 Alpha virt. eigenvalues -- 5.12535 5.13193 5.14062 5.15235 5.17376 Alpha virt. eigenvalues -- 5.18539 5.20571 5.22768 5.24231 5.25785 Alpha virt. eigenvalues -- 5.27939 5.28273 5.31371 5.33578 5.34496 Alpha virt. eigenvalues -- 5.36775 5.37358 5.39209 5.39471 5.44633 Alpha virt. eigenvalues -- 5.48592 5.50353 5.52557 5.54850 5.58338 Alpha virt. eigenvalues -- 5.58705 5.60793 5.62171 5.69043 5.70052 Alpha virt. eigenvalues -- 5.74004 5.75541 5.79932 5.84928 5.86497 Alpha virt. eigenvalues -- 5.89132 5.92134 5.92749 5.94698 5.94931 Alpha virt. eigenvalues -- 5.98409 5.99549 6.03818 6.08395 6.10295 Alpha virt. eigenvalues -- 6.15028 6.19827 6.25396 6.26883 6.29396 Alpha virt. eigenvalues -- 6.31992 6.37479 6.38799 6.44511 6.45606 Alpha virt. eigenvalues -- 6.48124 6.49954 6.52635 6.53201 6.54550 Alpha virt. eigenvalues -- 6.56869 6.58768 6.62053 6.63010 6.65128 Alpha virt. eigenvalues -- 6.67092 6.68682 6.69822 6.71840 6.76945 Alpha virt. eigenvalues -- 6.79596 6.79851 6.84453 6.87520 6.92109 Alpha virt. eigenvalues -- 6.93241 6.94602 6.97817 7.00253 7.01811 Alpha virt. eigenvalues -- 7.03706 7.08228 7.10602 7.12300 7.15040 Alpha virt. eigenvalues -- 7.19707 7.21346 7.26139 7.29303 7.38802 Alpha virt. eigenvalues -- 7.41063 7.43631 7.48219 7.63040 7.69132 Alpha virt. eigenvalues -- 7.78329 7.84103 7.90055 8.18050 8.34509 Alpha virt. eigenvalues -- 8.34689 13.46520 14.98273 15.06920 15.38431 Alpha virt. eigenvalues -- 17.03132 17.26691 17.76587 18.40266 19.10403 Beta occ. eigenvalues -- -19.37276 -19.31949 -19.31654 -19.30553 -10.36874 Beta occ. eigenvalues -- -10.36375 -10.31369 -10.29791 -10.29269 -1.27377 Beta occ. eigenvalues -- -1.22110 -1.02294 -0.96997 -0.88776 -0.85710 Beta occ. eigenvalues -- -0.78469 -0.73079 -0.69782 -0.62706 -0.60522 Beta occ. eigenvalues -- -0.58995 -0.58012 -0.55946 -0.53956 -0.52007 Beta occ. eigenvalues -- -0.50240 -0.49434 -0.48963 -0.48251 -0.46260 Beta occ. eigenvalues -- -0.45073 -0.44724 -0.42683 -0.38685 -0.36652 Beta occ. eigenvalues -- -0.36082 Beta virt. eigenvalues -- -0.04555 0.02593 0.03480 0.03681 0.04257 Beta virt. eigenvalues -- 0.05331 0.05504 0.05875 0.06013 0.06627 Beta virt. eigenvalues -- 0.08335 0.08501 0.09054 0.10045 0.10843 Beta virt. eigenvalues -- 0.10943 0.11331 0.11600 0.11971 0.12643 Beta virt. eigenvalues -- 0.12932 0.13313 0.13726 0.14240 0.14970 Beta virt. eigenvalues -- 0.15039 0.15215 0.15445 0.16101 0.16471 Beta virt. eigenvalues -- 0.17178 0.17983 0.18564 0.18947 0.19977 Beta virt. eigenvalues -- 0.20393 0.20485 0.21232 0.21966 0.22518 Beta virt. eigenvalues -- 0.22702 0.23469 0.24556 0.24765 0.25303 Beta virt. eigenvalues -- 0.25774 0.26166 0.26608 0.27043 0.27428 Beta virt. eigenvalues -- 0.27843 0.28188 0.28656 0.29089 0.29727 Beta virt. eigenvalues -- 0.30182 0.30367 0.31236 0.31988 0.32382 Beta virt. eigenvalues -- 0.32975 0.33367 0.33522 0.34576 0.34691 Beta virt. eigenvalues -- 0.35136 0.35732 0.36414 0.36450 0.37092 Beta virt. eigenvalues -- 0.37520 0.37730 0.38430 0.38694 0.39199 Beta virt. eigenvalues -- 0.39360 0.39631 0.40169 0.40896 0.42245 Beta virt. eigenvalues -- 0.42676 0.43322 0.43509 0.44412 0.44614 Beta virt. eigenvalues -- 0.45072 0.45539 0.45724 0.46492 0.46748 Beta virt. eigenvalues -- 0.47166 0.47664 0.48716 0.49119 0.50195 Beta virt. eigenvalues -- 0.50644 0.51026 0.51709 0.52304 0.52553 Beta virt. eigenvalues -- 0.52757 0.54144 0.54842 0.55328 0.55548 Beta virt. eigenvalues -- 0.55740 0.56277 0.56368 0.56725 0.57392 Beta virt. eigenvalues -- 0.58211 0.58585 0.59007 0.59627 0.60627 Beta virt. eigenvalues -- 0.61106 0.62054 0.62280 0.62388 0.63562 Beta virt. eigenvalues -- 0.64772 0.66064 0.66704 0.67506 0.67672 Beta virt. eigenvalues -- 0.68465 0.69678 0.70364 0.70750 0.71854 Beta virt. eigenvalues -- 0.72413 0.74174 0.74334 0.74695 0.76037 Beta virt. eigenvalues -- 0.76651 0.77889 0.78251 0.78707 0.79340 Beta virt. eigenvalues -- 0.79695 0.80959 0.81316 0.81782 0.82706 Beta virt. eigenvalues -- 0.83072 0.83421 0.83879 0.84324 0.84397 Beta virt. eigenvalues -- 0.85659 0.86482 0.86811 0.86996 0.88076 Beta virt. eigenvalues -- 0.88977 0.89321 0.90085 0.90244 0.91340 Beta virt. eigenvalues -- 0.91992 0.92863 0.93041 0.93932 0.94605 Beta virt. eigenvalues -- 0.95231 0.95378 0.96141 0.96492 0.96899 Beta virt. eigenvalues -- 0.98367 0.98937 0.99969 1.00499 1.01359 Beta virt. eigenvalues -- 1.01998 1.02353 1.02875 1.03541 1.04559 Beta virt. eigenvalues -- 1.04963 1.06214 1.07097 1.07293 1.07918 Beta virt. eigenvalues -- 1.08187 1.08778 1.09321 1.10045 1.10363 Beta virt. eigenvalues -- 1.11619 1.12685 1.13121 1.14310 1.14715 Beta virt. eigenvalues -- 1.14843 1.15979 1.16928 1.17794 1.18225 Beta virt. eigenvalues -- 1.18461 1.19367 1.20072 1.20621 1.21547 Beta virt. eigenvalues -- 1.22952 1.23563 1.24647 1.25231 1.25624 Beta virt. eigenvalues -- 1.26697 1.27235 1.28314 1.28860 1.30009 Beta virt. eigenvalues -- 1.30999 1.31183 1.31769 1.32766 1.33197 Beta virt. eigenvalues -- 1.33577 1.34976 1.35712 1.36272 1.37365 Beta virt. eigenvalues -- 1.39342 1.39630 1.40297 1.40612 1.41158 Beta virt. eigenvalues -- 1.42181 1.43652 1.44618 1.45327 1.45756 Beta virt. eigenvalues -- 1.47301 1.48114 1.48544 1.49234 1.49366 Beta virt. eigenvalues -- 1.51028 1.52380 1.53017 1.53647 1.54487 Beta virt. eigenvalues -- 1.54986 1.55254 1.55747 1.57157 1.57566 Beta virt. eigenvalues -- 1.57821 1.58709 1.59884 1.60398 1.61065 Beta virt. eigenvalues -- 1.61591 1.62894 1.63197 1.63989 1.64282 Beta virt. eigenvalues -- 1.64761 1.65133 1.66915 1.67792 1.67990 Beta virt. eigenvalues -- 1.69209 1.70964 1.71414 1.71695 1.72526 Beta virt. eigenvalues -- 1.73130 1.73731 1.73965 1.75265 1.75580 Beta virt. eigenvalues -- 1.75711 1.76934 1.77771 1.78946 1.79407 Beta virt. eigenvalues -- 1.79996 1.82352 1.82994 1.83066 1.84184 Beta virt. eigenvalues -- 1.84584 1.85725 1.86186 1.87753 1.88903 Beta virt. eigenvalues -- 1.90374 1.92151 1.92837 1.93493 1.93736 Beta virt. eigenvalues -- 1.94356 1.95783 1.96416 1.97503 1.98862 Beta virt. eigenvalues -- 1.99752 1.99912 2.00804 2.02177 2.03012 Beta virt. eigenvalues -- 2.05078 2.06005 2.06180 2.08349 2.09126 Beta virt. eigenvalues -- 2.10257 2.10931 2.11732 2.13025 2.14289 Beta virt. eigenvalues -- 2.14773 2.16509 2.16822 2.17713 2.19438 Beta virt. eigenvalues -- 2.19548 2.21116 2.22884 2.23039 2.24803 Beta virt. eigenvalues -- 2.25262 2.26106 2.26532 2.27859 2.28712 Beta virt. eigenvalues -- 2.29227 2.29600 2.30728 2.31576 2.33781 Beta virt. eigenvalues -- 2.35112 2.37443 2.37502 2.39604 2.40061 Beta virt. eigenvalues -- 2.41511 2.42338 2.43577 2.44881 2.47020 Beta virt. eigenvalues -- 2.48572 2.51208 2.52024 2.52753 2.55792 Beta virt. eigenvalues -- 2.56402 2.58266 2.59564 2.63268 2.64759 Beta virt. eigenvalues -- 2.65925 2.67897 2.68494 2.71082 2.74208 Beta virt. eigenvalues -- 2.74635 2.77177 2.78110 2.80383 2.81787 Beta virt. eigenvalues -- 2.83374 2.84907 2.85603 2.87854 2.89728 Beta virt. eigenvalues -- 2.92745 2.93250 2.94352 2.96928 2.99206 Beta virt. eigenvalues -- 3.01176 3.04883 3.05517 3.07754 3.09269 Beta virt. eigenvalues -- 3.09620 3.11320 3.13161 3.15726 3.16434 Beta virt. eigenvalues -- 3.17728 3.21236 3.22221 3.23975 3.26222 Beta virt. eigenvalues -- 3.27878 3.30335 3.31930 3.32592 3.34163 Beta virt. eigenvalues -- 3.35210 3.35941 3.38320 3.39594 3.41115 Beta virt. eigenvalues -- 3.42504 3.43533 3.44880 3.45770 3.47653 Beta virt. eigenvalues -- 3.48623 3.49088 3.49564 3.51600 3.52416 Beta virt. eigenvalues -- 3.54055 3.54850 3.55565 3.56170 3.58369 Beta virt. eigenvalues -- 3.59522 3.60753 3.62670 3.63913 3.65807 Beta virt. eigenvalues -- 3.67141 3.69158 3.69314 3.70332 3.71194 Beta virt. eigenvalues -- 3.72517 3.73469 3.73890 3.76753 3.78446 Beta virt. eigenvalues -- 3.78712 3.80347 3.81584 3.83210 3.84721 Beta virt. eigenvalues -- 3.86500 3.86793 3.88803 3.90557 3.90827 Beta virt. eigenvalues -- 3.92927 3.95001 3.95925 3.96758 3.97737 Beta virt. eigenvalues -- 3.98989 4.00159 4.02370 4.03524 4.04231 Beta virt. eigenvalues -- 4.05154 4.06248 4.07801 4.08408 4.09825 Beta virt. eigenvalues -- 4.10961 4.14022 4.14102 4.14889 4.15354 Beta virt. eigenvalues -- 4.16418 4.17464 4.20971 4.21969 4.23861 Beta virt. eigenvalues -- 4.26325 4.27149 4.29044 4.31055 4.32844 Beta virt. eigenvalues -- 4.33907 4.36371 4.38579 4.39900 4.41544 Beta virt. eigenvalues -- 4.42081 4.43177 4.44221 4.45256 4.46506 Beta virt. eigenvalues -- 4.47448 4.50963 4.51814 4.53093 4.54017 Beta virt. eigenvalues -- 4.57575 4.58325 4.59478 4.60533 4.64059 Beta virt. eigenvalues -- 4.64529 4.64938 4.65456 4.66263 4.68694 Beta virt. eigenvalues -- 4.68935 4.71757 4.73787 4.76042 4.76521 Beta virt. eigenvalues -- 4.78090 4.80250 4.83052 4.84100 4.85766 Beta virt. eigenvalues -- 4.88003 4.88866 4.90359 4.93025 4.93707 Beta virt. eigenvalues -- 4.95250 4.96136 4.96269 5.00203 5.00235 Beta virt. eigenvalues -- 5.01806 5.04416 5.06063 5.06861 5.09463 Beta virt. eigenvalues -- 5.09799 5.12606 5.13323 5.14132 5.15295 Beta virt. eigenvalues -- 5.17481 5.18623 5.20594 5.22853 5.24259 Beta virt. eigenvalues -- 5.25861 5.28040 5.28320 5.31425 5.33607 Beta virt. eigenvalues -- 5.34616 5.36796 5.37405 5.39264 5.39510 Beta virt. eigenvalues -- 5.44687 5.48621 5.50409 5.52599 5.54903 Beta virt. eigenvalues -- 5.58451 5.58799 5.60858 5.62222 5.69229 Beta virt. eigenvalues -- 5.70252 5.74087 5.75592 5.80603 5.85231 Beta virt. eigenvalues -- 5.86839 5.89604 5.92452 5.92836 5.95127 Beta virt. eigenvalues -- 5.95668 5.98823 6.00034 6.04345 6.08621 Beta virt. eigenvalues -- 6.10902 6.15356 6.21548 6.27329 6.27955 Beta virt. eigenvalues -- 6.30454 6.32969 6.38429 6.41506 6.45670 Beta virt. eigenvalues -- 6.46554 6.49577 6.50469 6.52862 6.54068 Beta virt. eigenvalues -- 6.55568 6.57057 6.59148 6.63385 6.64878 Beta virt. eigenvalues -- 6.65523 6.67346 6.69278 6.70370 6.73169 Beta virt. eigenvalues -- 6.78601 6.80381 6.83147 6.87785 6.89563 Beta virt. eigenvalues -- 6.92506 6.94497 6.96154 6.98049 7.02266 Beta virt. eigenvalues -- 7.03281 7.05010 7.08619 7.11183 7.14562 Beta virt. eigenvalues -- 7.16934 7.20876 7.22341 7.27829 7.30418 Beta virt. eigenvalues -- 7.40431 7.41396 7.45198 7.49585 7.63136 Beta virt. eigenvalues -- 7.69207 7.78434 7.85016 7.91299 8.18085 Beta virt. eigenvalues -- 8.34588 8.35580 13.49390 14.99484 15.07111 Beta virt. eigenvalues -- 15.38469 17.03159 17.26723 17.76592 18.40285 Beta virt. eigenvalues -- 19.10401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395095 0.311988 -0.011699 -0.027651 0.008737 0.007489 2 C 0.311988 6.094613 0.365539 0.527971 -0.322699 -0.163050 3 H -0.011699 0.365539 0.458575 -0.052165 -0.012662 0.025369 4 H -0.027651 0.527971 -0.052165 0.501527 -0.103377 -0.080894 5 C 0.008737 -0.322699 -0.012662 -0.103377 6.383843 0.451064 6 H 0.007489 -0.163050 0.025369 -0.080894 0.451064 0.746960 7 C -0.042581 0.109047 -0.007841 0.023872 -0.204561 -0.145008 8 H 0.006876 -0.032538 -0.049480 0.008143 -0.147130 -0.036754 9 C 0.025482 0.025630 -0.005215 0.004473 -0.164682 -0.080298 10 H 0.006575 0.000680 -0.004319 0.002493 -0.038730 -0.051696 11 H 0.004515 0.017314 0.000356 0.001754 -0.059792 -0.019719 12 C -0.008718 -0.012711 -0.002466 0.002952 -0.010370 -0.005181 13 H -0.001823 -0.001033 0.002426 -0.000219 0.008412 0.001471 14 H -0.002404 -0.001258 -0.004499 0.002136 0.015834 -0.000967 15 H -0.002125 -0.003809 -0.000209 -0.000271 0.007371 0.002127 16 O -0.001468 0.090076 0.009200 0.006098 -0.396862 -0.043235 17 O 0.007272 0.012907 0.010794 -0.000423 -0.084404 -0.002335 18 H -0.000733 0.004874 0.001824 -0.000116 0.030774 0.004904 19 O 0.002985 0.009908 0.004619 -0.003312 0.113882 0.073569 20 O -0.000828 -0.006309 -0.002127 0.001338 0.041922 -0.010733 7 8 9 10 11 12 1 H -0.042581 0.006876 0.025482 0.006575 0.004515 -0.008718 2 C 0.109047 -0.032538 0.025630 0.000680 0.017314 -0.012711 3 H -0.007841 -0.049480 -0.005215 -0.004319 0.000356 -0.002466 4 H 0.023872 0.008143 0.004473 0.002493 0.001754 0.002952 5 C -0.204561 -0.147130 -0.164682 -0.038730 -0.059792 -0.010370 6 H -0.145008 -0.036754 -0.080298 -0.051696 -0.019719 -0.005181 7 C 6.342140 0.303012 -0.353942 -0.081334 -0.171798 0.018793 8 H 0.303012 0.708469 -0.073705 0.013745 -0.031218 0.011361 9 C -0.353942 -0.073705 6.073513 0.486918 0.518713 -0.010880 10 H -0.081334 0.013745 0.486918 0.484824 -0.012324 -0.005146 11 H -0.171798 -0.031218 0.518713 -0.012324 0.603099 -0.085760 12 C 0.018793 0.011361 -0.010880 -0.005146 -0.085760 5.836658 13 H 0.001622 -0.015113 0.014930 -0.000993 -0.013066 0.401806 14 H -0.030061 0.001158 0.020730 0.007433 0.003320 0.326697 15 H 0.018950 0.002974 -0.058551 -0.019801 -0.025670 0.450833 16 O 0.097206 0.037321 0.010809 0.000909 0.000766 0.000911 17 O -0.005557 -0.043162 0.001126 -0.001620 -0.000123 0.004144 18 H 0.002420 -0.009058 -0.003730 -0.000720 -0.000473 -0.001965 19 O -0.367786 -0.074357 0.070935 -0.008208 0.087759 0.009336 20 O -0.143898 0.053974 -0.002504 0.003252 -0.011232 0.001537 13 14 15 16 17 18 1 H -0.001823 -0.002404 -0.002125 -0.001468 0.007272 -0.000733 2 C -0.001033 -0.001258 -0.003809 0.090076 0.012907 0.004874 3 H 0.002426 -0.004499 -0.000209 0.009200 0.010794 0.001824 4 H -0.000219 0.002136 -0.000271 0.006098 -0.000423 -0.000116 5 C 0.008412 0.015834 0.007371 -0.396862 -0.084404 0.030774 6 H 0.001471 -0.000967 0.002127 -0.043235 -0.002335 0.004904 7 C 0.001622 -0.030061 0.018950 0.097206 -0.005557 0.002420 8 H -0.015113 0.001158 0.002974 0.037321 -0.043162 -0.009058 9 C 0.014930 0.020730 -0.058551 0.010809 0.001126 -0.003730 10 H -0.000993 0.007433 -0.019801 0.000909 -0.001620 -0.000720 11 H -0.013066 0.003320 -0.025670 0.000766 -0.000123 -0.000473 12 C 0.401806 0.326697 0.450833 0.000911 0.004144 -0.001965 13 H 0.371626 -0.000942 0.020586 -0.000259 0.000226 0.000077 14 H -0.000942 0.352971 -0.017941 -0.000399 -0.000135 -0.000577 15 H 0.020586 -0.017941 0.403206 -0.000170 0.000432 0.000042 16 O -0.000259 -0.000399 -0.000170 8.845819 -0.152866 0.019927 17 O 0.000226 -0.000135 0.000432 -0.152866 8.478499 0.180149 18 H 0.000077 -0.000577 0.000042 0.019927 0.180149 0.521741 19 O -0.001781 0.001459 -0.003543 -0.025370 0.009983 -0.001936 20 O -0.002270 0.000516 -0.000076 -0.007579 -0.003105 -0.012689 19 20 1 H 0.002985 -0.000828 2 C 0.009908 -0.006309 3 H 0.004619 -0.002127 4 H -0.003312 0.001338 5 C 0.113882 0.041922 6 H 0.073569 -0.010733 7 C -0.367786 -0.143898 8 H -0.074357 0.053974 9 C 0.070935 -0.002504 10 H -0.008208 0.003252 11 H 0.087759 -0.011232 12 C 0.009336 0.001537 13 H -0.001781 -0.002270 14 H 0.001459 0.000516 15 H -0.003543 -0.000076 16 O -0.025370 -0.007579 17 O 0.009983 -0.003105 18 H -0.001936 -0.012689 19 O 8.639155 -0.216530 20 O -0.216530 8.684799 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003478 -0.003445 0.003102 -0.005868 -0.002704 0.006779 2 C -0.003445 -0.004140 0.000124 -0.002506 0.032495 0.002043 3 H 0.003102 0.000124 0.004511 -0.006904 -0.008025 0.005264 4 H -0.005868 -0.002506 -0.006904 0.018462 0.014694 -0.014878 5 C -0.002704 0.032495 -0.008025 0.014694 -0.047942 -0.056035 6 H 0.006779 0.002043 0.005264 -0.014878 -0.056035 0.072988 7 C 0.001603 -0.006715 0.002570 -0.003540 0.044549 -0.011166 8 H 0.000977 -0.006307 0.001669 -0.001237 0.024064 0.009174 9 C -0.001027 -0.003238 -0.000933 0.000378 0.002372 -0.011683 10 H -0.000915 -0.002358 -0.000105 0.000584 0.012528 -0.003355 11 H -0.000975 -0.001726 -0.000408 0.000288 0.005498 -0.004380 12 C -0.000915 -0.000579 -0.000454 0.000613 0.002366 -0.002256 13 H -0.000546 -0.000867 -0.000233 0.000126 0.001327 -0.000622 14 H 0.000133 0.001017 -0.000104 0.000255 -0.000936 -0.000104 15 H -0.000124 0.000389 -0.000088 0.000063 -0.001551 -0.000450 16 O -0.000558 -0.000348 -0.001138 0.002477 0.002960 -0.001265 17 O 0.000219 0.000320 0.000495 -0.000880 -0.003978 0.002330 18 H 0.000062 0.000607 -0.000018 0.000076 -0.001090 -0.000473 19 O 0.000432 0.001300 0.000423 -0.000948 -0.022951 0.024929 20 O -0.000299 0.000194 -0.000338 0.000701 0.003716 -0.011041 7 8 9 10 11 12 1 H 0.001603 0.000977 -0.001027 -0.000915 -0.000975 -0.000915 2 C -0.006715 -0.006307 -0.003238 -0.002358 -0.001726 -0.000579 3 H 0.002570 0.001669 -0.000933 -0.000105 -0.000408 -0.000454 4 H -0.003540 -0.001237 0.000378 0.000584 0.000288 0.000613 5 C 0.044549 0.024064 0.002372 0.012528 0.005498 0.002366 6 H -0.011166 0.009174 -0.011683 -0.003355 -0.004380 -0.002256 7 C 0.056680 0.027134 -0.061048 0.001709 -0.024670 -0.013755 8 H 0.027134 0.008307 -0.029050 -0.005197 -0.006088 -0.003309 9 C -0.061048 -0.029050 0.060883 0.003449 0.014105 0.006156 10 H 0.001709 -0.005197 0.003449 -0.006471 -0.002485 0.000830 11 H -0.024670 -0.006088 0.014105 -0.002485 0.005563 0.007287 12 C -0.013755 -0.003309 0.006156 0.000830 0.007287 0.000743 13 H -0.013038 -0.004578 0.006120 0.000577 0.003370 0.000860 14 H 0.005380 0.001889 -0.002202 0.000410 -0.001966 -0.000980 15 H -0.004822 -0.000060 0.002376 0.001610 0.003631 0.000776 16 O -0.004907 -0.001032 0.000670 -0.000151 0.000047 0.000079 17 O 0.001044 0.000898 -0.000605 -0.000083 -0.000116 -0.000078 18 H 0.000696 0.000761 0.000099 0.000004 0.000085 0.000010 19 O -0.042964 -0.018729 0.028996 -0.000395 0.005032 0.002556 20 O 0.025912 0.004584 -0.008922 -0.000137 -0.001161 -0.000712 13 14 15 16 17 18 1 H -0.000546 0.000133 -0.000124 -0.000558 0.000219 0.000062 2 C -0.000867 0.001017 0.000389 -0.000348 0.000320 0.000607 3 H -0.000233 -0.000104 -0.000088 -0.001138 0.000495 -0.000018 4 H 0.000126 0.000255 0.000063 0.002477 -0.000880 0.000076 5 C 0.001327 -0.000936 -0.001551 0.002960 -0.003978 -0.001090 6 H -0.000622 -0.000104 -0.000450 -0.001265 0.002330 -0.000473 7 C -0.013038 0.005380 -0.004822 -0.004907 0.001044 0.000696 8 H -0.004578 0.001889 -0.000060 -0.001032 0.000898 0.000761 9 C 0.006120 -0.002202 0.002376 0.000670 -0.000605 0.000099 10 H 0.000577 0.000410 0.001610 -0.000151 -0.000083 0.000004 11 H 0.003370 -0.001966 0.003631 0.000047 -0.000116 0.000085 12 C 0.000860 -0.000980 0.000776 0.000079 -0.000078 0.000010 13 H 0.007452 -0.003683 0.001528 0.000089 -0.000069 -0.000047 14 H -0.003683 0.003088 -0.001633 -0.000039 0.000003 0.000037 15 H 0.001528 -0.001633 -0.002535 0.000021 -0.000002 -0.000016 16 O 0.000089 -0.000039 0.000021 0.008356 -0.000133 -0.000178 17 O -0.000069 0.000003 -0.000002 -0.000133 0.000121 -0.000402 18 H -0.000047 0.000037 -0.000016 -0.000178 -0.000402 0.000140 19 O 0.002617 -0.000429 0.000835 0.003373 0.001048 -0.000860 20 O -0.000638 0.000024 0.000056 -0.002623 -0.001972 -0.000961 19 20 1 H 0.000432 -0.000299 2 C 0.001300 0.000194 3 H 0.000423 -0.000338 4 H -0.000948 0.000701 5 C -0.022951 0.003716 6 H 0.024929 -0.011041 7 C -0.042964 0.025912 8 H -0.018729 0.004584 9 C 0.028996 -0.008922 10 H -0.000395 -0.000137 11 H 0.005032 -0.001161 12 C 0.002556 -0.000712 13 H 0.002617 -0.000638 14 H -0.000429 0.000024 15 H 0.000835 0.000056 16 O 0.003373 -0.002623 17 O 0.001048 -0.001972 18 H -0.000860 -0.000961 19 O 0.463509 -0.153039 20 O -0.153039 0.843786 Mulliken charges and spin densities: 1 2 1 H 0.323015 -0.000593 2 C -1.027140 0.006261 3 H 0.273980 -0.000588 4 H 0.185669 0.001957 5 C 0.483429 0.001358 6 H 0.326918 0.005798 7 C 0.637305 -0.019349 8 H 0.365481 0.003867 9 C -0.499752 0.006899 10 H 0.218061 0.000049 11 H 0.193578 0.000932 12 C -0.921832 -0.000762 13 H 0.214317 -0.000256 14 H 0.326929 0.000160 15 H 0.225642 0.000004 16 O -0.490834 0.005702 17 O -0.411803 -0.001838 18 H 0.265263 -0.001466 19 O -0.320768 0.294735 20 O -0.367458 0.697130 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.244476 0.007037 5 C 0.810347 0.007156 7 C 1.002786 -0.015482 9 C -0.088114 0.007880 12 C -0.154943 -0.000853 16 O -0.490834 0.005702 17 O -0.146540 -0.003304 19 O -0.320768 0.294735 20 O -0.367458 0.697130 Electronic spatial extent (au): = 1334.7179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7280 Y= 1.1466 Z= 0.0711 Tot= 3.9009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.2897 YY= -58.2415 ZZ= -53.1814 XY= 0.9248 XZ= -0.9420 YZ= -2.8350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0522 YY= -2.0040 ZZ= 3.0561 XY= 0.9248 XZ= -0.9420 YZ= -2.8350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6674 YYY= 4.8571 ZZZ= 0.3395 XYY= -0.1449 XXY= -11.7578 XXZ= 1.7341 XZZ= -6.3422 YZZ= -4.2180 YYZ= 0.4010 XYZ= 3.2965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -918.3206 YYYY= -590.3976 ZZZZ= -178.5182 XXXY= 19.1524 XXXZ= -16.8908 YYYX= -15.9640 YYYZ= -3.1897 ZZZX= -7.7009 ZZZY= -3.9621 XXYY= -255.0157 XXZZ= -184.4756 YYZZ= -126.1937 XXYZ= -8.5980 YYXZ= -0.5382 ZZXY= 4.2647 N-N= 5.079539843237D+02 E-N=-2.182408906801D+03 KE= 4.946844680902D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.32641 -0.11647 -0.10888 2 C(13) 0.00261 2.93815 1.04841 0.98006 3 H(1) -0.00006 -0.28975 -0.10339 -0.09665 4 H(1) 0.00013 0.60264 0.21504 0.20102 5 C(13) 0.00936 10.52763 3.75652 3.51164 6 H(1) -0.00018 -0.78987 -0.28184 -0.26347 7 C(13) -0.00980 -11.01670 -3.93103 -3.67478 8 H(1) 0.00241 10.75719 3.83843 3.58821 9 C(13) 0.00210 2.35852 0.84158 0.78672 10 H(1) -0.00002 -0.08679 -0.03097 -0.02895 11 H(1) -0.00020 -0.87652 -0.31276 -0.29238 12 C(13) -0.00014 -0.15573 -0.05557 -0.05194 13 H(1) 0.00009 0.39648 0.14147 0.13225 14 H(1) 0.00000 0.00659 0.00235 0.00220 15 H(1) 0.00009 0.38840 0.13859 0.12956 16 O(17) 0.00044 -0.26561 -0.09478 -0.08860 17 O(17) 0.00012 -0.07446 -0.02657 -0.02484 18 H(1) 0.00018 0.81850 0.29206 0.27302 19 O(17) 0.04145 -25.12494 -8.96520 -8.38078 20 O(17) 0.04012 -24.32160 -8.67855 -8.11281 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000391 0.002140 -0.001750 2 Atom -0.004094 0.008066 -0.003972 3 Atom -0.001866 0.002841 -0.000976 4 Atom -0.001292 0.002720 -0.001429 5 Atom -0.008460 0.021887 -0.013427 6 Atom -0.005220 0.004833 0.000387 7 Atom 0.000505 0.010776 -0.011281 8 Atom -0.002720 0.005046 -0.002326 9 Atom 0.007030 -0.000641 -0.006389 10 Atom 0.002030 0.000004 -0.002034 11 Atom 0.011007 -0.005291 -0.005716 12 Atom 0.002142 -0.000282 -0.001860 13 Atom 0.002133 -0.001283 -0.000850 14 Atom 0.000731 0.000390 -0.001122 15 Atom 0.001655 -0.000565 -0.001090 16 Atom -0.019400 0.039983 -0.020583 17 Atom -0.000636 0.002043 -0.001407 18 Atom -0.003847 0.006121 -0.002273 19 Atom 0.001341 -0.222792 0.221450 20 Atom 0.063276 -0.443331 0.380055 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001815 -0.000205 -0.000208 2 Atom 0.002885 0.000522 0.002525 3 Atom 0.000867 0.000232 0.001389 4 Atom -0.000019 0.000197 -0.000463 5 Atom -0.011333 0.002616 -0.008978 6 Atom 0.000932 -0.000499 -0.006459 7 Atom 0.007912 0.001502 0.002078 8 Atom 0.009625 0.005824 0.010961 9 Atom 0.009220 -0.001346 -0.001063 10 Atom 0.003835 -0.002088 -0.001772 11 Atom 0.002559 -0.002884 -0.000638 12 Atom 0.002421 0.000591 0.000370 13 Atom 0.001720 0.002052 0.000848 14 Atom 0.001932 0.000713 0.000636 15 Atom 0.001206 0.000318 0.000130 16 Atom -0.014899 -0.000020 -0.004580 17 Atom -0.000071 0.000400 0.007115 18 Atom -0.011060 -0.007548 0.012016 19 Atom -0.669693 0.970706 -0.748932 20 Atom -1.295925 1.726706 -1.391314 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.951 -0.339 -0.317 0.1928 -0.0373 0.9805 1 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 0.8652 -0.4649 -0.1878 Bcc 0.0031 1.656 0.591 0.552 0.4628 0.8846 -0.0573 Baa -0.0048 -0.638 -0.228 -0.213 0.9563 -0.2463 0.1575 2 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 -0.1980 -0.1496 0.9687 Bcc 0.0092 1.237 0.441 0.413 0.2150 0.9576 0.1918 Baa -0.0020 -1.078 -0.385 -0.360 0.9830 -0.1821 0.0239 3 H(1) Bbb -0.0014 -0.760 -0.271 -0.253 -0.0777 -0.2944 0.9525 Bcc 0.0034 1.838 0.656 0.613 0.1665 0.9382 0.3035 Baa -0.0016 -0.854 -0.305 -0.285 -0.5313 0.0880 0.8426 4 H(1) Bbb -0.0012 -0.625 -0.223 -0.208 0.8471 0.0668 0.5272 Bcc 0.0028 1.479 0.528 0.493 -0.0099 0.9939 -0.1100 Baa -0.0156 -2.091 -0.746 -0.697 0.0262 0.2404 0.9703 5 C(13) Bbb -0.0122 -1.636 -0.584 -0.546 0.9518 0.2908 -0.0977 Bcc 0.0278 3.727 1.330 1.243 -0.3057 0.9261 -0.2212 Baa -0.0053 -2.834 -1.011 -0.945 0.9899 -0.1288 -0.0594 6 H(1) Bbb -0.0042 -2.243 -0.800 -0.748 0.1228 0.5687 0.8134 Bcc 0.0095 5.077 1.812 1.694 0.0710 0.8124 -0.5787 Baa -0.0115 -1.548 -0.552 -0.516 -0.0824 -0.0634 0.9946 7 C(13) Bbb -0.0038 -0.507 -0.181 -0.169 0.8753 -0.4818 0.0418 Bcc 0.0153 2.055 0.733 0.686 0.4765 0.8740 0.0952 Baa -0.0105 -5.617 -2.004 -1.874 -0.3372 0.6723 -0.6590 8 H(1) Bbb -0.0083 -4.404 -1.571 -1.469 0.8198 -0.1345 -0.5567 Bcc 0.0188 10.020 3.576 3.342 0.4629 0.7280 0.5058 Baa -0.0069 -0.919 -0.328 -0.307 -0.4806 0.7816 0.3975 9 C(13) Bbb -0.0065 -0.869 -0.310 -0.290 0.2875 -0.2878 0.9135 Bcc 0.0133 1.789 0.638 0.597 0.8284 0.5534 -0.0864 Baa -0.0031 -1.646 -0.587 -0.549 -0.2221 0.6777 0.7010 10 H(1) Bbb -0.0028 -1.515 -0.540 -0.505 0.6275 -0.4509 0.6348 Bcc 0.0059 3.161 1.128 1.054 0.7463 0.5808 -0.3251 Baa -0.0063 -3.346 -1.194 -1.116 0.1078 0.3290 0.9381 11 H(1) Bbb -0.0056 -2.999 -1.070 -1.000 -0.1962 0.9321 -0.3044 Bcc 0.0119 6.345 2.264 2.117 0.9746 0.1513 -0.1651 Baa -0.0019 -0.261 -0.093 -0.087 -0.0935 -0.0844 0.9920 12 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 -0.5278 0.8491 0.0225 Bcc 0.0037 0.500 0.178 0.167 0.8442 0.5215 0.1239 Baa -0.0020 -1.067 -0.381 -0.356 -0.4032 0.9140 0.0458 13 H(1) Bbb -0.0019 -1.008 -0.360 -0.336 -0.3718 -0.2093 0.9044 Bcc 0.0039 2.075 0.740 0.692 0.8361 0.3477 0.4243 Baa -0.0014 -0.739 -0.264 -0.246 0.6862 -0.5992 -0.4125 14 H(1) Bbb -0.0014 -0.722 -0.257 -0.241 0.1262 -0.4604 0.8787 Bcc 0.0027 1.460 0.521 0.487 0.7164 0.6550 0.2403 Baa -0.0011 -0.602 -0.215 -0.201 -0.1892 0.1818 0.9650 15 H(1) Bbb -0.0011 -0.583 -0.208 -0.194 -0.3666 0.8986 -0.2412 Bcc 0.0022 1.184 0.423 0.395 0.9110 0.3994 0.1034 Baa -0.0234 1.692 0.604 0.565 0.8882 0.2373 0.3935 16 O(17) Bbb -0.0204 1.478 0.527 0.493 -0.3985 -0.0288 0.9167 Bcc 0.0438 -3.171 -1.131 -1.058 -0.2288 0.9710 -0.0690 Baa -0.0070 0.508 0.181 0.170 -0.0561 -0.6167 0.7852 17 O(17) Bbb -0.0006 0.045 0.016 0.015 0.9982 -0.0529 0.0298 Bcc 0.0076 -0.553 -0.197 -0.184 0.0232 0.7854 0.6185 Baa -0.0111 -5.901 -2.106 -1.968 0.6719 0.6632 -0.3297 18 H(1) Bbb -0.0106 -5.664 -2.021 -1.889 0.5768 -0.1893 0.7946 Bcc 0.0217 11.564 4.126 3.857 -0.4645 0.7241 0.5098 Baa -0.8655 62.629 22.348 20.891 0.7476 0.0052 -0.6641 19 O(17) Bbb -0.7669 55.490 19.800 18.510 0.3129 0.8793 0.3591 Bcc 1.6324 -118.120 -42.148 -39.401 0.5858 -0.4762 0.6558 Baa -1.5220 110.130 39.297 36.735 0.8021 0.4327 -0.4117 20 O(17) Bbb -1.4822 107.250 38.269 35.775 -0.0805 0.7613 0.6434 Bcc 3.0042 -217.380 -77.567 -72.510 0.5918 -0.4829 0.6454 --------------------------------------------------------------------------------- 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 -0.003143451 -0.001363266 0.000867504 2 6 -0.000487268 -0.001256168 -0.000383620 3 1 0.000388856 -0.001125471 -0.003404987 4 1 0.002302317 -0.002987820 0.001547938 5 6 -0.004203019 -0.000825906 0.001612672 6 1 0.000509795 0.000207811 0.003452498 7 6 -0.002182434 -0.004215588 -0.002371817 8 1 0.000367888 0.000689614 -0.002615548 9 6 -0.000593304 0.000524397 0.000918006 10 1 -0.000886193 -0.001605041 0.003430457 11 1 -0.001313421 0.003795677 0.001191058 12 6 -0.000460178 -0.000248589 -0.000572195 13 1 -0.000215375 0.002106535 -0.003577674 14 1 0.000029795 -0.003444573 -0.001324988 15 1 -0.004106092 0.000057283 0.001025149 16 8 0.005094585 0.001286752 0.015102487 17 8 0.003287784 -0.010392029 -0.014695749 18 1 0.001542070 0.010912167 -0.001877884 19 8 -0.013609247 0.000830987 0.011745341 20 8 0.017676894 0.007053228 -0.010068649 ------------------------------------------------------------------- Cartesian Forces: Max 0.017676894 RMS 0.005321876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021500101 RMS 0.003949016 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 0.00261 0.00301 0.00367 0.00561 Eigenvalues --- 0.00698 0.01317 0.03348 0.03734 0.03757 Eigenvalues --- 0.04588 0.04760 0.04840 0.05362 0.05476 Eigenvalues --- 0.05539 0.05778 0.07654 0.07772 0.08466 Eigenvalues --- 0.12318 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16784 0.17508 Eigenvalues --- 0.19249 0.20461 0.21914 0.25000 0.25000 Eigenvalues --- 0.28388 0.28685 0.28953 0.29412 0.33818 Eigenvalues --- 0.33954 0.34060 0.34073 0.34172 0.34186 Eigenvalues --- 0.34257 0.34322 0.34352 0.34429 0.35131 Eigenvalues --- 0.37541 0.41228 0.51350 0.61181 RFO step: Lambda=-4.24451679D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07213879 RMS(Int)= 0.00241748 Iteration 2 RMS(Cart)= 0.00228290 RMS(Int)= 0.00003516 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00003473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06899 -0.00346 0.00000 -0.00997 -0.00997 2.05902 R2 2.06739 -0.00351 0.00000 -0.01008 -0.01008 2.05731 R3 2.06789 -0.00407 0.00000 -0.01171 -0.01171 2.05618 R4 2.89151 -0.00679 0.00000 -0.02276 -0.02276 2.86875 R5 2.07638 -0.00341 0.00000 -0.00996 -0.00996 2.06642 R6 2.91297 -0.00784 0.00000 -0.02722 -0.02722 2.88575 R7 2.69918 -0.01018 0.00000 -0.02445 -0.02445 2.67474 R8 2.06612 -0.00264 0.00000 -0.00759 -0.00759 2.05854 R9 2.90666 -0.00757 0.00000 -0.02600 -0.02600 2.88066 R10 2.78762 -0.00892 0.00000 -0.02509 -0.02509 2.76254 R11 2.07407 -0.00384 0.00000 -0.01118 -0.01118 2.06290 R12 2.07207 -0.00417 0.00000 -0.01208 -0.01208 2.05999 R13 2.90102 -0.00660 0.00000 -0.02247 -0.02247 2.87855 R14 2.07230 -0.00412 0.00000 -0.01194 -0.01194 2.06036 R15 2.07017 -0.00359 0.00000 -0.01039 -0.01039 2.05978 R16 2.07041 -0.00422 0.00000 -0.01220 -0.01220 2.05820 R17 2.75039 -0.01722 0.00000 -0.04535 -0.04535 2.70504 R18 1.85227 -0.01113 0.00000 -0.02150 -0.02150 1.83076 R19 2.50018 -0.02150 0.00000 -0.03490 -0.03490 2.46528 A1 1.90120 0.00059 0.00000 0.00082 0.00078 1.90198 A2 1.88975 0.00052 0.00000 0.00441 0.00442 1.89417 A3 1.94410 -0.00082 0.00000 -0.00588 -0.00590 1.93821 A4 1.88992 0.00062 0.00000 0.00549 0.00550 1.89541 A5 1.93767 -0.00090 0.00000 -0.00612 -0.00614 1.93153 A6 1.89983 0.00005 0.00000 0.00186 0.00187 1.90170 A7 1.92245 0.00054 0.00000 0.00319 0.00315 1.92560 A8 1.96787 -0.00242 0.00000 -0.01668 -0.01672 1.95115 A9 1.95041 0.00100 0.00000 0.00221 0.00212 1.95253 A10 1.88893 0.00060 0.00000 0.00240 0.00239 1.89132 A11 1.76213 0.00013 0.00000 0.01357 0.01355 1.77568 A12 1.96007 0.00047 0.00000 -0.00110 -0.00115 1.95892 A13 1.92651 0.00049 0.00000 -0.00329 -0.00344 1.92307 A14 1.99602 -0.00278 0.00000 -0.01710 -0.01717 1.97885 A15 1.89928 0.00109 0.00000 0.00824 0.00830 1.90758 A16 1.94579 0.00063 0.00000 -0.00232 -0.00248 1.94331 A17 1.84246 -0.00019 0.00000 0.01025 0.01025 1.85271 A18 1.84493 0.00100 0.00000 0.00741 0.00747 1.85239 A19 1.92120 0.00043 0.00000 -0.00348 -0.00355 1.91764 A20 1.87349 0.00051 0.00000 0.00386 0.00390 1.87739 A21 1.98276 -0.00215 0.00000 -0.01166 -0.01169 1.97107 A22 1.85307 -0.00009 0.00000 0.00632 0.00632 1.85939 A23 1.92401 0.00048 0.00000 -0.00204 -0.00213 1.92189 A24 1.90402 0.00095 0.00000 0.00857 0.00859 1.91261 A25 1.93652 -0.00053 0.00000 -0.00348 -0.00349 1.93303 A26 1.95691 -0.00104 0.00000 -0.00715 -0.00716 1.94975 A27 1.92650 -0.00002 0.00000 0.00088 0.00089 1.92739 A28 1.88098 0.00063 0.00000 0.00190 0.00187 1.88285 A29 1.88062 0.00047 0.00000 0.00442 0.00442 1.88504 A30 1.87950 0.00060 0.00000 0.00409 0.00410 1.88359 A31 1.90447 -0.00377 0.00000 -0.01482 -0.01482 1.88965 A32 1.72902 -0.00078 0.00000 -0.00476 -0.00476 1.72426 A33 1.97355 -0.00279 0.00000 -0.01095 -0.01095 1.96259 D1 -1.02264 0.00032 0.00000 0.00784 0.00786 -1.01479 D2 1.08933 -0.00017 0.00000 0.00183 0.00184 1.09117 D3 -2.96651 -0.00069 0.00000 -0.01161 -0.01159 -2.97811 D4 3.13848 0.00075 0.00000 0.01512 0.01511 -3.12959 D5 -1.03273 0.00026 0.00000 0.00911 0.00909 -1.02364 D6 1.19461 -0.00026 0.00000 -0.00433 -0.00434 1.19027 D7 1.05977 0.00050 0.00000 0.01089 0.01090 1.07067 D8 -3.11144 0.00001 0.00000 0.00489 0.00488 -3.10656 D9 -0.88410 -0.00052 0.00000 -0.00855 -0.00855 -0.89265 D10 1.08780 -0.00025 0.00000 0.01910 0.01915 1.10695 D11 -1.12296 0.00070 0.00000 0.03871 0.03869 -1.08428 D12 3.10205 0.00042 0.00000 0.03433 0.03436 3.13640 D13 -3.06441 -0.00073 0.00000 0.01395 0.01398 -3.05043 D14 1.00801 0.00023 0.00000 0.03355 0.03352 1.04153 D15 -1.05016 -0.00006 0.00000 0.02918 0.02919 -1.02097 D16 -1.13444 0.00000 0.00000 0.03094 0.03094 -1.10350 D17 2.93798 0.00096 0.00000 0.05054 0.05048 2.98846 D18 0.87980 0.00067 0.00000 0.04617 0.04615 0.92595 D19 -1.15086 0.00127 0.00000 0.02325 0.02329 -1.12757 D20 3.08912 0.00016 0.00000 0.01121 0.01120 3.10032 D21 1.08066 -0.00080 0.00000 0.00151 0.00148 1.08214 D22 -0.35355 -0.00036 0.00000 -0.03082 -0.03081 -0.38436 D23 -2.36312 -0.00076 0.00000 -0.03862 -0.03859 -2.40171 D24 1.81360 -0.00098 0.00000 -0.04481 -0.04476 1.76883 D25 -2.55431 0.00071 0.00000 -0.01038 -0.01041 -2.56472 D26 1.71931 0.00031 0.00000 -0.01818 -0.01820 1.70111 D27 -0.38716 0.00009 0.00000 -0.02437 -0.02437 -0.41153 D28 1.73535 0.00007 0.00000 -0.02547 -0.02550 1.70985 D29 -0.27422 -0.00034 0.00000 -0.03328 -0.03329 -0.30750 D30 -2.38069 -0.00055 0.00000 -0.03947 -0.03946 -2.42015 D31 -1.41024 -0.00130 0.00000 -0.02850 -0.02851 -1.43875 D32 0.65766 -0.00028 0.00000 -0.02268 -0.02268 0.63499 D33 2.72148 0.00082 0.00000 -0.01706 -0.01705 2.70443 D34 1.05266 0.00004 0.00000 0.00547 0.00546 1.05812 D35 -1.05157 0.00032 0.00000 0.01037 0.01034 -1.04123 D36 3.13618 0.00027 0.00000 0.00932 0.00930 -3.13770 D37 -3.06490 -0.00061 0.00000 -0.00934 -0.00933 -3.07423 D38 1.11405 -0.00033 0.00000 -0.00444 -0.00444 1.10961 D39 -0.98138 -0.00038 0.00000 -0.00549 -0.00548 -0.98686 D40 -1.03654 0.00011 0.00000 0.00211 0.00213 -1.03441 D41 -3.14078 0.00040 0.00000 0.00701 0.00702 -3.13376 D42 1.04698 0.00034 0.00000 0.00597 0.00598 1.05296 D43 -1.72804 0.00171 0.00000 0.17389 0.17389 -1.55415 Item Value Threshold Converged? Maximum Force 0.021500 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.397359 0.001800 NO RMS Displacement 0.072345 0.001200 NO Predicted change in Energy=-2.256740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.133695 2.269607 -0.470148 2 6 0 0.102835 2.097161 -0.162273 3 1 0 0.040607 2.168746 0.922269 4 1 0 -0.522595 2.873752 -0.597783 5 6 0 -0.389268 0.742475 -0.638954 6 1 0 -0.312978 0.672087 -1.727518 7 6 0 0.415491 -0.401096 -0.025306 8 1 0 0.284941 -0.414589 1.056090 9 6 0 1.891408 -0.374334 -0.405678 10 1 0 2.027239 0.197551 -1.325552 11 1 0 2.192101 -1.397960 -0.629486 12 6 0 2.778472 0.188869 0.697157 13 1 0 2.702197 -0.416011 1.601061 14 1 0 2.501931 1.211331 0.954394 15 1 0 3.820948 0.192885 0.381741 16 8 0 -1.781488 0.586320 -0.437153 17 8 0 -2.035226 0.601718 0.971538 18 1 0 -1.934906 -0.345120 1.150440 19 8 0 -0.106902 -1.676009 -0.513946 20 8 0 -1.154201 -2.074192 0.154274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089585 0.000000 3 H 1.773088 1.088682 0.000000 4 H 1.767648 1.088084 1.767707 0.000000 5 C 2.163341 1.518079 2.157883 2.135841 0.000000 6 H 2.495178 2.157250 3.063720 2.483459 1.093502 7 C 2.801135 2.521468 2.764511 3.454326 1.527074 8 H 3.202295 2.797581 2.598312 3.768368 2.160215 9 C 2.751129 3.060478 3.414112 4.051466 2.550130 10 H 2.413204 2.943648 3.589570 3.767407 2.570577 11 H 3.820557 4.098681 4.445026 5.061433 3.353359 12 C 2.897821 3.396944 3.386222 4.447754 3.482277 13 H 3.736663 4.022693 3.771709 5.104580 3.989601 14 H 2.240834 2.790573 2.641173 3.784264 3.334309 15 H 3.501402 4.212668 4.299671 5.197391 4.366896 16 O 3.366428 2.430817 2.769861 2.615905 1.415409 17 O 3.860360 2.844852 2.601362 3.148486 2.307093 18 H 4.345045 3.440980 3.205345 3.925818 2.602651 19 O 4.136289 3.795323 4.106898 4.569481 2.438119 20 O 4.949036 4.368126 4.474360 5.044469 3.024557 6 7 8 9 10 6 H 0.000000 7 C 2.140074 0.000000 8 H 3.047433 1.089332 0.000000 9 C 2.775171 1.524378 2.172354 0.000000 10 H 2.421441 2.155632 3.013725 1.091637 0.000000 11 H 3.430188 2.124879 2.728634 1.090099 1.748526 12 C 3.958487 2.540411 2.590500 1.523262 2.157725 13 H 4.621112 2.806121 2.477927 2.164745 3.065468 14 H 3.925194 2.812999 2.751182 2.176435 2.539928 15 H 4.665614 3.480752 3.650632 2.159836 2.476340 16 O 1.956762 2.443630 2.738927 3.796578 3.930241 17 O 3.202499 2.829373 2.534404 4.274091 4.684400 18 H 3.456589 2.628665 2.222938 4.130743 4.703576 19 O 2.651185 1.461871 2.051764 2.387325 2.953556 20 O 3.433780 2.301181 2.374591 3.532534 4.179984 11 12 13 14 15 11 H 0.000000 12 C 2.149846 0.000000 13 H 2.489932 1.090293 0.000000 14 H 3.068072 1.089989 1.762534 0.000000 15 H 2.491287 1.089155 1.763264 1.762092 0.000000 16 O 4.445646 4.715704 5.026173 4.546946 5.675620 17 O 4.942902 4.839155 4.886231 4.577960 5.899981 18 H 4.616145 4.765139 4.659487 4.706007 5.831827 19 O 2.318637 3.642791 3.735223 4.159179 4.441061 20 O 3.502757 4.569692 4.440109 4.980176 5.472064 16 17 18 19 20 16 O 0.000000 17 O 1.431444 0.000000 18 H 1.847043 0.968799 0.000000 19 O 2.815718 3.333637 2.807676 0.000000 20 O 2.796712 2.933362 2.142787 1.304570 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 1.179028 2.231862 -0.523864 2 6 0 0.145480 2.089368 -0.209744 3 1 0 0.087371 2.190195 0.872699 4 1 0 -0.464377 2.867597 -0.664015 5 6 0 -0.376379 0.733613 -0.650377 6 1 0 -0.304196 0.633580 -1.736899 7 6 0 0.405408 -0.410610 -0.008881 8 1 0 0.277182 -0.393442 1.072741 9 6 0 1.880648 -0.425052 -0.392528 10 1 0 2.026383 0.119912 -1.327113 11 1 0 2.159030 -1.460269 -0.590379 12 6 0 2.782087 0.147407 0.693762 13 1 0 2.695157 -0.432210 1.613125 14 1 0 2.527907 1.181810 0.925016 15 1 0 3.823657 0.121124 0.376433 16 8 0 -1.771112 0.612350 -0.442053 17 8 0 -2.021105 0.669450 0.966235 18 1 0 -1.940462 -0.274379 1.169344 19 8 0 -0.145071 -1.686301 -0.463473 20 8 0 -1.198982 -2.044766 0.216731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9492074 1.3723840 0.9516801 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 513.8039411159 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 = 513.7908427332 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.009661 -0.001260 0.011806 Ang= 1.75 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) = -497.862047964 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -0.000916437 0.000683380 -0.000163834 2 6 0.000513802 0.001404275 -0.000621565 3 1 0.000155273 0.000244651 -0.000198805 4 1 0.000104967 0.000147952 0.000240052 5 6 -0.002080960 0.000532204 -0.001602632 6 1 0.000631438 -0.000121614 0.000043771 7 6 0.001171501 -0.003606917 -0.003526086 8 1 0.000764749 -0.000711048 0.000166438 9 6 0.000677682 0.000439782 0.000421322 10 1 0.000130508 -0.000549447 -0.000353364 11 1 0.000244875 0.000143481 0.000255436 12 6 0.001064055 0.000085898 0.000071884 13 1 0.000135669 0.000056973 0.000081905 14 1 0.000530815 -0.000655713 0.000317065 15 1 0.000062855 0.000132164 0.000357327 16 8 0.000670097 0.001734055 0.004849191 17 8 0.000738788 -0.003125962 -0.005316795 18 1 -0.003977120 -0.000469016 0.002555322 19 8 -0.003525963 0.001768809 0.003783182 20 8 0.002903404 0.001866093 -0.001359815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316795 RMS 0.001707892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012107074 RMS 0.001926114 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= -1.24D-03 DEPred=-2.26D-03 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5796D-01 Trust test= 5.50D-01 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00268 0.00301 0.00367 0.00689 Eigenvalues --- 0.00867 0.01366 0.03456 0.03857 0.03991 Eigenvalues --- 0.04672 0.04773 0.05014 0.05420 0.05548 Eigenvalues --- 0.05566 0.05782 0.07513 0.07584 0.08346 Eigenvalues --- 0.12227 0.15466 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16171 0.16551 0.17259 Eigenvalues --- 0.19558 0.20392 0.21660 0.22086 0.25188 Eigenvalues --- 0.28497 0.28824 0.29241 0.30869 0.33112 Eigenvalues --- 0.33843 0.33981 0.34067 0.34127 0.34203 Eigenvalues --- 0.34246 0.34304 0.34343 0.34417 0.35051 Eigenvalues --- 0.36823 0.42709 0.50743 0.57305 RFO step: Lambda=-3.32768692D-03 EMin= 2.40629472D-03 Quartic linear search produced a step of -0.29504. Iteration 1 RMS(Cart)= 0.08320852 RMS(Int)= 0.02037694 Iteration 2 RMS(Cart)= 0.03421538 RMS(Int)= 0.00338882 Iteration 3 RMS(Cart)= 0.00319667 RMS(Int)= 0.00001713 Iteration 4 RMS(Cart)= 0.00001313 RMS(Int)= 0.00001504 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00071 0.00294 -0.01371 -0.01077 2.04825 R2 2.05731 -0.00019 0.00297 -0.01273 -0.00976 2.04755 R3 2.05618 -0.00005 0.00346 -0.01443 -0.01097 2.04521 R4 2.86875 0.00194 0.00672 -0.02299 -0.01628 2.85248 R5 2.06642 0.00001 0.00294 -0.01215 -0.00922 2.05720 R6 2.88575 0.00305 0.00803 -0.02539 -0.01736 2.86839 R7 2.67474 0.00303 0.00721 -0.02451 -0.01730 2.65743 R8 2.05854 0.00008 0.00224 -0.00910 -0.00686 2.05168 R9 2.88066 0.00246 0.00767 -0.02549 -0.01782 2.86283 R10 2.76254 -0.00376 0.00740 -0.03850 -0.03110 2.73144 R11 2.06290 0.00003 0.00330 -0.01361 -0.01031 2.05258 R12 2.05999 -0.00012 0.00357 -0.01503 -0.01146 2.04853 R13 2.87855 0.00150 0.00663 -0.02367 -0.01703 2.86151 R14 2.06036 0.00003 0.00352 -0.01454 -0.01101 2.04934 R15 2.05978 -0.00068 0.00306 -0.01415 -0.01108 2.04870 R16 2.05820 -0.00004 0.00360 -0.01501 -0.01141 2.04679 R17 2.70504 -0.00218 0.01338 -0.05972 -0.04634 2.65870 R18 1.83076 0.00052 0.00634 -0.02558 -0.01923 1.81153 R19 2.46528 -0.00360 0.01030 -0.04705 -0.03676 2.42852 A1 1.90198 -0.00027 -0.00023 0.00144 0.00122 1.90319 A2 1.89417 -0.00059 -0.00130 0.00154 0.00023 1.89440 A3 1.93821 0.00071 0.00174 -0.00365 -0.00190 1.93630 A4 1.89541 -0.00030 -0.00162 0.00466 0.00304 1.89845 A5 1.93153 0.00031 0.00181 -0.00549 -0.00367 1.92785 A6 1.90170 0.00011 -0.00055 0.00181 0.00126 1.90296 A7 1.92560 -0.00052 -0.00093 -0.00338 -0.00433 1.92128 A8 1.95115 0.00144 0.00493 -0.00992 -0.00501 1.94614 A9 1.95253 -0.00059 -0.00063 0.00577 0.00517 1.95771 A10 1.89132 -0.00064 -0.00071 -0.00310 -0.00383 1.88748 A11 1.77568 -0.00047 -0.00400 0.00450 0.00052 1.77620 A12 1.95892 0.00055 0.00034 0.00702 0.00738 1.96630 A13 1.92307 0.00010 0.00101 -0.00258 -0.00154 1.92153 A14 1.97885 0.00293 0.00507 -0.00482 0.00024 1.97909 A15 1.90758 -0.00268 -0.00245 0.00028 -0.00223 1.90535 A16 1.94331 -0.00155 0.00073 -0.00718 -0.00639 1.93692 A17 1.85271 -0.00029 -0.00302 -0.00182 -0.00483 1.84788 A18 1.85239 0.00126 -0.00220 0.01719 0.01497 1.86736 A19 1.91764 -0.00054 0.00105 -0.00169 -0.00062 1.91703 A20 1.87739 -0.00039 -0.00115 0.00084 -0.00033 1.87706 A21 1.97107 0.00183 0.00345 -0.00701 -0.00355 1.96752 A22 1.85939 0.00015 -0.00186 0.00436 0.00249 1.86188 A23 1.92189 -0.00004 0.00063 0.00249 0.00314 1.92503 A24 1.91261 -0.00112 -0.00253 0.00165 -0.00089 1.91172 A25 1.93303 -0.00003 0.00103 -0.00481 -0.00379 1.92924 A26 1.94975 0.00075 0.00211 -0.00500 -0.00288 1.94686 A27 1.92739 0.00039 -0.00026 0.00288 0.00262 1.93001 A28 1.88285 -0.00040 -0.00055 0.00035 -0.00021 1.88264 A29 1.88504 -0.00028 -0.00130 0.00342 0.00212 1.88716 A30 1.88359 -0.00048 -0.00121 0.00358 0.00237 1.88597 A31 1.88965 0.01211 0.00437 0.01724 0.02161 1.91126 A32 1.72426 0.00581 0.00140 0.02049 0.02190 1.74616 A33 1.96259 -0.00223 0.00323 -0.01989 -0.01666 1.94594 D1 -1.01479 0.00004 -0.00232 0.02742 0.02509 -0.98970 D2 1.09117 -0.00017 -0.00054 0.01456 0.01403 1.10520 D3 -2.97811 0.00125 0.00342 0.02066 0.02408 -2.95403 D4 -3.12959 -0.00030 -0.00446 0.03177 0.02731 -3.10229 D5 -1.02364 -0.00051 -0.00268 0.01891 0.01625 -1.00739 D6 1.19027 0.00091 0.00128 0.02501 0.02629 1.21657 D7 1.07067 -0.00018 -0.00322 0.02824 0.02502 1.09568 D8 -3.10656 -0.00039 -0.00144 0.01538 0.01396 -3.09261 D9 -0.89265 0.00103 0.00252 0.02148 0.02400 -0.86865 D10 1.10695 0.00029 -0.00565 -0.06325 -0.06893 1.03802 D11 -1.08428 0.00004 -0.01141 -0.04799 -0.05942 -1.14369 D12 3.13640 -0.00157 -0.01014 -0.06677 -0.07692 3.05949 D13 -3.05043 0.00013 -0.00412 -0.07591 -0.08004 -3.13046 D14 1.04153 -0.00012 -0.00989 -0.06065 -0.07053 0.97101 D15 -1.02097 -0.00173 -0.00861 -0.07943 -0.08803 -1.10900 D16 -1.10350 -0.00052 -0.00913 -0.06865 -0.07778 -1.18129 D17 2.98846 -0.00077 -0.01489 -0.05339 -0.06827 2.92019 D18 0.92595 -0.00238 -0.01362 -0.07217 -0.08577 0.84018 D19 -1.12757 -0.00250 -0.00687 -0.05156 -0.05847 -1.18603 D20 3.10032 -0.00137 -0.00330 -0.05273 -0.05603 3.04429 D21 1.08214 -0.00059 -0.00044 -0.05461 -0.05502 1.02712 D22 -0.38436 0.00041 0.00909 -0.01414 -0.00507 -0.38942 D23 -2.40171 0.00074 0.01139 -0.01888 -0.00752 -2.40922 D24 1.76883 0.00126 0.01321 -0.01715 -0.00397 1.76487 D25 -2.56472 -0.00077 0.00307 -0.00118 0.00189 -2.56283 D26 1.70111 -0.00044 0.00537 -0.00593 -0.00056 1.70055 D27 -0.41153 0.00008 0.00719 -0.00419 0.00299 -0.40854 D28 1.70985 -0.00035 0.00752 -0.00516 0.00239 1.71224 D29 -0.30750 -0.00003 0.00982 -0.00990 -0.00006 -0.30756 D30 -2.42015 0.00050 0.01164 -0.00817 0.00349 -2.41665 D31 -1.43875 0.00145 0.00841 -0.01849 -0.01007 -1.44882 D32 0.63499 0.00000 0.00669 -0.02241 -0.01571 0.61927 D33 2.70443 -0.00131 0.00503 -0.02317 -0.01815 2.68628 D34 1.05812 -0.00016 -0.00161 0.00346 0.00186 1.05998 D35 -1.04123 -0.00013 -0.00305 0.00966 0.00661 -1.03462 D36 -3.13770 -0.00028 -0.00274 0.00649 0.00376 -3.13394 D37 -3.07423 0.00042 0.00275 -0.00189 0.00086 -3.07337 D38 1.10961 0.00045 0.00131 0.00431 0.00561 1.11522 D39 -0.98686 0.00030 0.00162 0.00114 0.00276 -0.98410 D40 -1.03441 -0.00008 -0.00063 0.00583 0.00520 -1.02920 D41 -3.13376 -0.00005 -0.00207 0.01203 0.00996 -3.12380 D42 1.05296 -0.00021 -0.00176 0.00887 0.00710 1.06006 D43 -1.55415 -0.00633 -0.05130 -0.33919 -0.39049 -1.94465 Item Value Threshold Converged? Maximum Force 0.012107 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.732763 0.001800 NO RMS Displacement 0.105731 0.001200 NO Predicted change in Energy=-2.360817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.137442 2.282465 -0.416300 2 6 0 0.112161 2.095289 -0.118694 3 1 0 0.043070 2.143880 0.961527 4 1 0 -0.515861 2.867879 -0.542981 5 6 0 -0.357391 0.750193 -0.617417 6 1 0 -0.248114 0.693637 -1.699066 7 6 0 0.443877 -0.382325 -0.001502 8 1 0 0.347618 -0.362371 1.079739 9 6 0 1.900913 -0.383242 -0.416358 10 1 0 2.018583 0.158661 -1.350319 11 1 0 2.183502 -1.410746 -0.615116 12 6 0 2.811946 0.196077 0.645412 13 1 0 2.748479 -0.384461 1.559201 14 1 0 2.546112 1.219971 0.882690 15 1 0 3.841895 0.185625 0.310396 16 8 0 -1.744475 0.580575 -0.460005 17 8 0 -2.055434 0.499627 0.909733 18 1 0 -2.322668 -0.419238 0.966546 19 8 0 -0.116731 -1.645448 -0.425129 20 8 0 -1.120622 -1.982855 0.302808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083885 0.000000 3 H 1.765011 1.083519 0.000000 4 H 1.758457 1.082278 1.760716 0.000000 5 C 2.150078 1.509465 2.143781 2.124911 0.000000 6 H 2.467718 2.142895 3.044133 2.477004 1.088625 7 C 2.784636 2.502467 2.733091 3.431927 1.517886 8 H 3.139604 2.744408 2.527453 3.716629 2.148296 9 C 2.772883 3.071051 3.425857 4.052976 2.534766 10 H 2.481803 2.983601 3.631581 3.796718 2.555838 11 H 3.843642 4.102338 4.438764 5.059486 3.335537 12 C 2.878230 3.388171 3.400079 4.430022 3.456368 13 H 3.689246 3.989319 3.750862 5.064859 3.958729 14 H 2.191032 2.773639 2.669278 3.758167 3.301718 15 H 3.498413 4.212108 4.323171 5.187753 4.337463 16 O 3.347206 2.420319 2.767669 2.597718 1.406254 17 O 3.889902 2.881365 2.666453 3.176363 2.297459 18 H 4.602589 3.664558 3.488025 4.043311 2.781873 19 O 4.123292 3.760240 4.038238 4.532474 2.415365 20 O 4.879440 4.281200 4.337976 4.960919 2.983100 6 7 8 9 10 6 H 0.000000 7 C 2.125622 0.000000 8 H 3.031799 1.085701 0.000000 9 C 2.724578 1.514946 2.156726 0.000000 10 H 2.354939 2.142819 2.994793 1.086181 0.000000 11 H 3.393543 2.111982 2.709630 1.084033 1.740908 12 C 3.886914 2.522062 2.563867 1.514247 2.147968 13 H 4.556113 2.783342 2.448368 2.149698 3.048449 14 H 3.840598 2.787211 2.715881 2.161966 2.528043 15 H 4.585214 3.459245 3.619691 2.149231 2.466409 16 O 1.946061 2.434396 2.763479 3.770902 3.889894 17 O 3.179603 2.802631 2.558632 4.265050 4.671371 18 H 3.556368 2.931254 2.673289 4.444362 4.954623 19 O 2.666739 1.445413 2.031388 2.379943 2.944546 20 O 3.454328 2.258751 2.320630 3.493656 4.144095 11 12 13 14 15 11 H 0.000000 12 C 2.136762 0.000000 13 H 2.469841 1.084465 0.000000 14 H 3.048866 1.084125 1.752947 0.000000 15 H 2.480976 1.083116 1.755013 1.753980 0.000000 16 O 4.406634 4.704334 5.019475 4.541013 5.653055 17 O 4.893186 4.883993 4.927575 4.657666 5.936016 18 H 4.877531 5.181312 5.105779 5.138001 6.228822 19 O 2.319968 3.621384 3.706357 4.124531 4.423183 20 O 3.476655 4.508903 4.370736 4.902989 5.415620 16 17 18 19 20 16 O 0.000000 17 O 1.406922 0.000000 18 H 1.835479 0.958621 0.000000 19 O 2.757888 3.184615 2.882101 0.000000 20 O 2.746316 2.721204 2.080952 1.285119 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 1.209999 2.243790 -0.375895 2 6 0 0.175845 2.088838 -0.090725 3 1 0 0.098296 2.121300 0.989527 4 1 0 -0.419802 2.890895 -0.506942 5 6 0 -0.337228 0.770450 -0.617122 6 1 0 -0.219794 0.728597 -1.698585 7 6 0 0.416723 -0.400830 -0.014094 8 1 0 0.310981 -0.396014 1.066435 9 6 0 1.876651 -0.447465 -0.415962 10 1 0 2.022684 0.105811 -1.339189 11 1 0 2.123816 -1.480971 -0.630207 12 6 0 2.797887 0.080054 0.663850 13 1 0 2.704814 -0.513445 1.566712 14 1 0 2.566968 1.108682 0.916693 15 1 0 3.829922 0.038011 0.337852 16 8 0 -1.730966 0.648583 -0.475021 17 8 0 -2.057643 0.555399 0.890274 18 1 0 -2.358420 -0.354008 0.928580 19 8 0 -0.185094 -1.635301 -0.464778 20 8 0 -1.207387 -1.948547 0.248192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0544084 1.3729187 0.9630963 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.4727105307 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.4597309621 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.013091 0.004175 0.005821 Ang= -1.71 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) = -497.859011958 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 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 0.002759619 0.001508739 -0.000917866 2 6 -0.000108989 0.001877999 0.000040663 3 1 0.000039205 0.001013568 0.003784736 4 1 -0.002014941 0.003218726 -0.001169723 5 6 -0.000065146 -0.000619967 -0.001430266 6 1 -0.000069390 0.000033343 -0.003371111 7 6 0.002490027 0.000040482 0.001527701 8 1 -0.001178179 -0.000232666 0.002391973 9 6 0.000764744 0.000635535 -0.000838640 10 1 0.001168407 0.001238150 -0.003700103 11 1 0.001508957 -0.003744504 -0.001006324 12 6 0.001394860 0.000225214 0.000311267 13 1 0.000281194 -0.001812251 0.003557593 14 1 0.000142557 0.003026635 0.001477564 15 1 0.004032379 0.000236068 -0.000696201 16 8 -0.003156725 0.000330944 -0.011125313 17 8 -0.005528253 0.011496380 0.010320312 18 1 0.002422813 -0.006183395 0.002837418 19 8 0.007408790 0.000993848 -0.006216338 20 8 -0.012291929 -0.013282849 0.004222660 ------------------------------------------------------------------- Cartesian Forces: Max 0.013282849 RMS 0.004187096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024703923 RMS 0.004878401 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= 3.04D-03 DEPred=-2.36D-03 R=-1.29D+00 Trust test=-1.29D+00 RLast= 4.78D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73748. Iteration 1 RMS(Cart)= 0.06357778 RMS(Int)= 0.01067381 Iteration 2 RMS(Cart)= 0.01844525 RMS(Int)= 0.00089917 Iteration 3 RMS(Cart)= 0.00086943 RMS(Int)= 0.00000236 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000219 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04825 0.00312 0.00794 0.00000 0.00794 2.05619 R2 2.04755 0.00382 0.00720 0.00000 0.00720 2.05475 R3 2.04521 0.00393 0.00809 0.00000 0.00809 2.05330 R4 2.85248 0.00757 0.01200 0.00000 0.01200 2.86448 R5 2.05720 0.00334 0.00680 0.00000 0.00680 2.06400 R6 2.86839 0.01290 0.01280 0.00000 0.01280 2.88119 R7 2.65743 0.00572 0.01276 0.00000 0.01276 2.67019 R8 2.05168 0.00248 0.00506 0.00000 0.00506 2.05674 R9 2.86283 0.00918 0.01314 0.00000 0.01314 2.87598 R10 2.73144 0.01322 0.02294 0.00000 0.02294 2.75437 R11 2.05258 0.00393 0.00760 0.00000 0.00760 2.06019 R12 2.04853 0.00413 0.00845 0.00000 0.00845 2.05698 R13 2.86151 0.00742 0.01256 0.00000 0.01256 2.87408 R14 2.04934 0.00395 0.00812 0.00000 0.00812 2.05746 R15 2.04870 0.00315 0.00817 0.00000 0.00817 2.05687 R16 2.04679 0.00405 0.00842 0.00000 0.00842 2.05521 R17 2.65870 0.01319 0.03417 0.00000 0.03417 2.69287 R18 1.81153 0.00542 0.01418 0.00000 0.01418 1.82572 R19 2.42852 0.01548 0.02711 0.00000 0.02711 2.45563 A1 1.90319 -0.00076 -0.00090 0.00000 -0.00090 1.90230 A2 1.89440 -0.00084 -0.00017 0.00000 -0.00017 1.89423 A3 1.93630 0.00090 0.00140 0.00000 0.00141 1.93771 A4 1.89845 -0.00079 -0.00224 0.00000 -0.00224 1.89621 A5 1.92785 0.00102 0.00271 0.00000 0.00271 1.93056 A6 1.90296 0.00041 -0.00093 0.00000 -0.00093 1.90203 A7 1.92128 -0.00013 0.00319 0.00000 0.00320 1.92447 A8 1.94614 0.00514 0.00369 0.00000 0.00370 1.94984 A9 1.95771 -0.00662 -0.00382 0.00000 -0.00382 1.95389 A10 1.88748 -0.00377 0.00283 0.00000 0.00283 1.89032 A11 1.77620 0.00202 -0.00039 0.00000 -0.00039 1.77581 A12 1.96630 0.00297 -0.00545 0.00000 -0.00545 1.96085 A13 1.92153 -0.00013 0.00114 0.00000 0.00114 1.92267 A14 1.97909 0.00004 -0.00017 0.00000 -0.00017 1.97892 A15 1.90535 0.00359 0.00164 0.00000 0.00165 1.90700 A16 1.93692 0.00021 0.00471 0.00000 0.00471 1.94163 A17 1.84788 0.00162 0.00356 0.00000 0.00356 1.85144 A18 1.86736 -0.00527 -0.01104 0.00000 -0.01104 1.85632 A19 1.91703 -0.00054 0.00045 0.00000 0.00045 1.91748 A20 1.87706 -0.00072 0.00024 0.00000 0.00025 1.87731 A21 1.96752 0.00312 0.00262 0.00000 0.00262 1.97014 A22 1.86188 0.00013 -0.00184 0.00000 -0.00184 1.86005 A23 1.92503 -0.00065 -0.00232 0.00000 -0.00232 1.92271 A24 1.91172 -0.00151 0.00066 0.00000 0.00066 1.91238 A25 1.92924 0.00046 0.00279 0.00000 0.00279 1.93204 A26 1.94686 0.00149 0.00213 0.00000 0.00213 1.94899 A27 1.93001 0.00046 -0.00193 0.00000 -0.00193 1.92808 A28 1.88264 -0.00091 0.00016 0.00000 0.00016 1.88280 A29 1.88716 -0.00066 -0.00156 0.00000 -0.00157 1.88559 A30 1.88597 -0.00097 -0.00175 0.00000 -0.00175 1.88422 A31 1.91126 -0.00385 -0.01594 0.00000 -0.01594 1.89532 A32 1.74616 0.00301 -0.01615 0.00000 -0.01615 1.73001 A33 1.94594 0.02470 0.01229 0.00000 0.01229 1.95822 D1 -0.98970 0.00035 -0.01851 0.00000 -0.01850 -1.00820 D2 1.10520 -0.00113 -0.01035 0.00000 -0.01035 1.09485 D3 -2.95403 0.00171 -0.01776 0.00000 -0.01776 -2.97179 D4 -3.10229 0.00003 -0.02014 0.00000 -0.02014 -3.12242 D5 -1.00739 -0.00145 -0.01198 0.00000 -0.01198 -1.01938 D6 1.21657 0.00139 -0.01939 0.00000 -0.01939 1.19718 D7 1.09568 0.00012 -0.01845 0.00000 -0.01845 1.07724 D8 -3.09261 -0.00137 -0.01029 0.00000 -0.01029 -3.10290 D9 -0.86865 0.00148 -0.01770 0.00000 -0.01770 -0.88635 D10 1.03802 0.00007 0.05083 0.00000 0.05083 1.08885 D11 -1.14369 -0.00014 0.04382 0.00000 0.04382 -1.09987 D12 3.05949 0.00401 0.05672 0.00000 0.05672 3.11621 D13 -3.13046 0.00061 0.05903 0.00000 0.05903 -3.07144 D14 0.97101 0.00041 0.05201 0.00000 0.05201 1.02302 D15 -1.10900 0.00456 0.06492 0.00000 0.06491 -1.04408 D16 -1.18129 0.00239 0.05736 0.00000 0.05737 -1.12392 D17 2.92019 0.00218 0.05035 0.00000 0.05035 2.97054 D18 0.84018 0.00634 0.06326 0.00000 0.06326 0.90344 D19 -1.18603 0.00469 0.04312 0.00000 0.04312 -1.14291 D20 3.04429 0.00667 0.04132 0.00000 0.04132 3.08561 D21 1.02712 0.00865 0.04058 0.00000 0.04057 1.06769 D22 -0.38942 -0.00050 0.00374 0.00000 0.00374 -0.38569 D23 -2.40922 0.00002 0.00554 0.00000 0.00554 -2.40368 D24 1.76487 0.00047 0.00293 0.00000 0.00293 1.76779 D25 -2.56283 -0.00052 -0.00139 0.00000 -0.00139 -2.56422 D26 1.70055 0.00000 0.00041 0.00000 0.00042 1.70097 D27 -0.40854 0.00045 -0.00220 0.00000 -0.00220 -0.41074 D28 1.71224 0.00042 -0.00176 0.00000 -0.00177 1.71047 D29 -0.30756 0.00094 0.00004 0.00000 0.00004 -0.30752 D30 -2.41665 0.00139 -0.00258 0.00000 -0.00258 -2.41923 D31 -1.44882 -0.00233 0.00742 0.00000 0.00742 -1.44139 D32 0.61927 0.00025 0.01159 0.00000 0.01159 0.63086 D33 2.68628 -0.00127 0.01339 0.00000 0.01339 2.69967 D34 1.05998 -0.00018 -0.00137 0.00000 -0.00137 1.05860 D35 -1.03462 -0.00033 -0.00488 0.00000 -0.00488 -1.03950 D36 -3.13394 -0.00040 -0.00277 0.00000 -0.00277 -3.13671 D37 -3.07337 0.00088 -0.00063 0.00000 -0.00063 -3.07400 D38 1.11522 0.00073 -0.00414 0.00000 -0.00414 1.11108 D39 -0.98410 0.00065 -0.00203 0.00000 -0.00203 -0.98613 D40 -1.02920 -0.00025 -0.00384 0.00000 -0.00384 -1.03304 D41 -3.12380 -0.00040 -0.00734 0.00000 -0.00734 -3.13114 D42 1.06006 -0.00048 -0.00524 0.00000 -0.00524 1.05483 D43 -1.94465 0.00798 0.28798 0.00000 0.28798 -1.65666 Item Value Threshold Converged? Maximum Force 0.024704 0.000450 NO RMS Force 0.004878 0.000300 NO Maximum Displacement 0.534383 0.001800 NO RMS Displacement 0.077430 0.001200 NO Predicted change in Energy=-1.673655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.135581 2.273458 -0.456696 2 6 0 0.105982 2.097523 -0.151882 3 1 0 0.041463 2.163500 0.931521 4 1 0 -0.519723 2.873091 -0.585008 5 6 0 -0.380362 0.745242 -0.634076 6 1 0 -0.294913 0.678000 -1.720872 7 6 0 0.422945 -0.395382 -0.019039 8 1 0 0.300912 -0.399586 1.062468 9 6 0 1.894182 -0.376349 -0.407990 10 1 0 2.025836 0.187278 -1.331862 11 1 0 2.189890 -1.401251 -0.624737 12 6 0 2.787307 0.191423 0.684295 13 1 0 2.713826 -0.406693 1.591083 14 1 0 2.513768 1.214485 0.935776 15 1 0 3.826677 0.191282 0.364112 16 8 0 -1.771498 0.585915 -0.444494 17 8 0 -2.041234 0.576290 0.954717 18 1 0 -2.039884 -0.378169 1.104404 19 8 0 -0.109879 -1.667544 -0.490373 20 8 0 -1.146573 -2.049321 0.193818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088089 0.000000 3 H 1.770969 1.087326 0.000000 4 H 1.765235 1.086560 1.765874 0.000000 5 C 2.159858 1.515818 2.154179 2.132972 0.000000 6 H 2.487959 2.153484 3.058603 2.481764 1.092222 7 C 2.796802 2.516483 2.756261 3.448458 1.524662 8 H 3.185859 2.783558 2.579510 3.754735 2.157088 9 C 2.756687 3.063215 3.417264 4.051806 2.546101 10 H 2.431176 2.954188 3.600846 3.775083 2.566713 11 H 3.826655 4.099717 4.443549 5.060986 3.348688 12 C 2.892219 3.394394 3.389671 4.442851 3.475477 13 H 3.723904 4.013710 3.765958 5.093937 3.981492 14 H 2.227062 2.785712 2.648196 3.777013 3.325750 15 H 3.500169 4.212312 4.305746 5.194624 4.359177 16 O 3.361407 2.428067 2.769299 2.611103 1.413006 17 O 3.868413 2.854689 2.618663 3.156112 2.304627 18 H 4.421735 3.508853 3.289678 3.966825 2.652995 19 O 4.133256 3.786410 4.089204 4.560077 2.432149 20 O 4.931310 4.345655 4.438863 5.022913 3.013648 6 7 8 9 10 6 H 0.000000 7 C 2.136283 0.000000 8 H 3.043548 1.088379 0.000000 9 C 2.761783 1.521902 2.168248 0.000000 10 H 2.403749 2.152267 3.008752 1.090205 0.000000 11 H 3.420386 2.121494 2.723643 1.088506 1.746528 12 C 3.939754 2.535592 2.583499 1.520895 2.155167 13 H 4.604141 2.800135 2.470149 2.160793 3.061002 14 H 3.903113 2.806223 2.741899 2.172636 2.536812 15 H 4.644519 3.475108 3.642506 2.157054 2.473737 16 O 1.953950 2.441215 2.745365 3.790052 3.919958 17 O 3.196680 2.822149 2.539604 4.272235 4.681969 18 H 3.484624 2.707018 2.341270 4.214762 4.773385 19 O 2.655173 1.457551 2.046407 2.385421 2.951228 20 O 3.439425 2.290024 2.360379 3.522386 4.170642 11 12 13 14 15 11 H 0.000000 12 C 2.146411 0.000000 13 H 2.484655 1.088763 0.000000 14 H 3.063033 1.088449 1.760019 0.000000 15 H 2.488585 1.087569 1.761099 1.759964 0.000000 16 O 4.435528 4.713013 5.024636 4.545740 5.670021 17 O 4.930289 4.851397 4.897122 4.599532 5.910112 18 H 4.682693 4.878801 4.778643 4.827084 5.940442 19 O 2.319031 3.637209 3.727668 4.150123 4.436423 20 O 3.496000 4.553780 4.421907 4.959943 5.457337 16 17 18 19 20 16 O 0.000000 17 O 1.425007 0.000000 18 H 1.844065 0.966127 0.000000 19 O 2.800207 3.294421 2.816154 0.000000 20 O 2.782524 2.876321 2.102361 1.299464 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 1.189651 2.235370 -0.483690 2 6 0 0.155658 2.090169 -0.177565 3 1 0 0.092136 2.172506 0.904777 4 1 0 -0.449567 2.875636 -0.621813 5 6 0 -0.365045 0.744433 -0.641859 6 1 0 -0.280631 0.660247 -1.727555 7 6 0 0.408195 -0.408036 -0.010583 8 1 0 0.285371 -0.394396 1.070757 9 6 0 1.879694 -0.432188 -0.398258 10 1 0 2.026443 0.115252 -1.329559 11 1 0 2.149041 -1.467217 -0.600776 12 6 0 2.786421 0.127187 0.687130 13 1 0 2.696948 -0.456457 1.601876 14 1 0 2.539165 1.160279 0.924427 15 1 0 3.825656 0.095927 0.368037 16 8 0 -1.759950 0.623578 -0.451549 17 8 0 -2.030780 0.639922 0.947389 18 1 0 -2.054123 -0.312133 1.110016 19 8 0 -0.156915 -1.672343 -0.465152 20 8 0 -1.203559 -2.017959 0.223101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9764868 1.3723678 0.9547266 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.0237223609 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.0106355140 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 Lowest energy guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003770 0.001254 0.001893 Ang= -0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009337 -0.002930 -0.003939 Ang= 1.21 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) = -497.862585346 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0056 = 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 0.000051737 0.000893220 -0.000357017 2 6 0.000345555 0.001475820 -0.000443186 3 1 0.000119760 0.000432492 0.000845431 4 1 -0.000438498 0.000939806 -0.000144696 5 6 -0.001532380 0.000189923 -0.001516673 6 1 0.000440811 -0.000075120 -0.000868523 7 6 0.001485694 -0.002459922 -0.002065336 8 1 0.000027188 -0.000531473 0.000685303 9 6 0.000679912 0.000456034 0.000041167 10 1 0.000419271 -0.000066044 -0.001214591 11 1 0.000613930 -0.000856065 -0.000094710 12 6 0.001123131 0.000112228 0.000143470 13 1 0.000161595 -0.000439212 0.000976961 14 1 0.000410962 0.000291722 0.000627154 15 1 0.001093729 0.000165967 0.000095286 16 8 -0.000381067 0.001227323 0.001175063 17 8 -0.001390023 0.000648643 -0.001786804 18 1 -0.001123568 -0.002248147 0.002537936 19 8 -0.000781961 0.001588684 0.001726911 20 8 -0.001325778 -0.001745878 -0.000363146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537936 RMS 0.001037106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006551297 RMS 0.001508481 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00269 0.00301 0.00365 0.00705 Eigenvalues --- 0.01120 0.03037 0.03450 0.03910 0.04046 Eigenvalues --- 0.04668 0.04790 0.05361 0.05426 0.05549 Eigenvalues --- 0.05582 0.05782 0.07500 0.07585 0.08337 Eigenvalues --- 0.12211 0.15554 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16061 0.16793 0.17241 Eigenvalues --- 0.19505 0.20503 0.21946 0.23882 0.28463 Eigenvalues --- 0.28788 0.29204 0.30291 0.31495 0.33832 Eigenvalues --- 0.33956 0.34063 0.34075 0.34150 0.34227 Eigenvalues --- 0.34267 0.34341 0.34416 0.34711 0.36050 Eigenvalues --- 0.37082 0.42324 0.51704 0.57833 RFO step: Lambda=-8.88011000D-04 EMin= 2.56877041D-03 Quartic linear search produced a step of 0.03650. Iteration 1 RMS(Cart)= 0.05039804 RMS(Int)= 0.00084544 Iteration 2 RMS(Cart)= 0.00106232 RMS(Int)= 0.00002214 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05619 0.00029 -0.00010 -0.00035 -0.00045 2.05574 R2 2.05475 0.00086 -0.00009 0.00109 0.00099 2.05574 R3 2.05330 0.00098 -0.00011 0.00118 0.00108 2.05438 R4 2.86448 0.00333 -0.00016 0.00730 0.00714 2.87162 R5 2.06400 0.00090 -0.00009 0.00121 0.00112 2.06512 R6 2.88119 0.00489 -0.00017 0.01235 0.01218 2.89337 R7 2.67019 0.00315 -0.00017 0.00372 0.00355 2.67375 R8 2.05674 0.00068 -0.00007 0.00087 0.00081 2.05754 R9 2.87598 0.00420 -0.00017 0.00983 0.00966 2.88564 R10 2.75437 0.00047 -0.00030 -0.00118 -0.00148 2.75289 R11 2.06019 0.00105 -0.00010 0.00144 0.00134 2.06153 R12 2.05698 0.00099 -0.00011 0.00120 0.00109 2.05807 R13 2.87408 0.00301 -0.00016 0.00652 0.00636 2.88044 R14 2.05746 0.00104 -0.00011 0.00133 0.00123 2.05869 R15 2.05687 0.00031 -0.00011 -0.00035 -0.00045 2.05642 R16 2.05521 0.00102 -0.00011 0.00123 0.00112 2.05633 R17 2.69287 0.00123 -0.00044 -0.00220 -0.00264 2.69023 R18 1.82572 0.00261 -0.00018 0.00170 0.00152 1.82723 R19 2.45563 0.00138 -0.00035 -0.00199 -0.00235 2.45328 A1 1.90230 -0.00039 0.00001 -0.00010 -0.00010 1.90219 A2 1.89423 -0.00065 0.00000 -0.00439 -0.00439 1.88984 A3 1.93771 0.00077 -0.00002 0.00382 0.00380 1.94151 A4 1.89621 -0.00040 0.00003 -0.00225 -0.00222 1.89399 A5 1.93056 0.00045 -0.00004 0.00246 0.00242 1.93298 A6 1.90203 0.00018 0.00001 0.00020 0.00021 1.90224 A7 1.92447 -0.00073 -0.00004 -0.00630 -0.00632 1.91815 A8 1.94984 0.00277 -0.00005 0.01366 0.01359 1.96344 A9 1.95389 -0.00129 0.00005 -0.00230 -0.00235 1.95154 A10 1.89032 -0.00104 -0.00004 -0.00790 -0.00790 1.88242 A11 1.77581 0.00036 0.00000 -0.00368 -0.00369 1.77213 A12 1.96085 -0.00036 0.00007 0.00415 0.00417 1.96502 A13 1.92267 -0.00028 -0.00001 0.00141 0.00136 1.92403 A14 1.97892 0.00280 0.00000 0.01268 0.01267 1.99159 A15 1.90700 -0.00181 -0.00002 -0.00694 -0.00697 1.90003 A16 1.94163 -0.00110 -0.00006 -0.00315 -0.00325 1.93838 A17 1.85144 0.00021 -0.00005 -0.00591 -0.00597 1.84547 A18 1.85632 -0.00003 0.00014 0.00043 0.00060 1.85692 A19 1.91748 -0.00052 -0.00001 0.00370 0.00361 1.92109 A20 1.87731 -0.00044 0.00000 -0.00419 -0.00416 1.87315 A21 1.97014 0.00211 -0.00003 0.00880 0.00872 1.97886 A22 1.86005 0.00013 0.00002 -0.00440 -0.00436 1.85569 A23 1.92271 -0.00018 0.00003 0.00517 0.00513 1.92784 A24 1.91238 -0.00122 -0.00001 -0.01019 -0.01017 1.90221 A25 1.93204 0.00010 -0.00004 -0.00029 -0.00032 1.93171 A26 1.94899 0.00092 -0.00003 0.00465 0.00461 1.95360 A27 1.92808 0.00040 0.00003 0.00225 0.00228 1.93035 A28 1.88280 -0.00053 0.00000 -0.00260 -0.00261 1.88019 A29 1.88559 -0.00038 0.00002 -0.00243 -0.00241 1.88319 A30 1.88422 -0.00059 0.00002 -0.00194 -0.00193 1.88229 A31 1.89532 0.00655 0.00021 0.02016 0.02037 1.91569 A32 1.73001 0.00427 0.00021 0.02265 0.02286 1.75287 A33 1.95822 0.00425 -0.00016 0.01563 0.01547 1.97369 D1 -1.00820 0.00010 0.00024 0.03115 0.03141 -0.97679 D2 1.09485 0.00012 0.00013 0.02593 0.02607 1.12092 D3 -2.97179 0.00083 0.00023 0.04066 0.04089 -2.93090 D4 -3.12242 -0.00023 0.00026 0.02706 0.02732 -3.09510 D5 -1.01938 -0.00021 0.00016 0.02184 0.02198 -0.99739 D6 1.19718 0.00050 0.00025 0.03656 0.03680 1.23398 D7 1.07724 -0.00012 0.00024 0.02820 0.02845 1.10569 D8 -3.10290 -0.00010 0.00013 0.02298 0.02311 -3.07979 D9 -0.88635 0.00061 0.00023 0.03771 0.03793 -0.84841 D10 1.08885 0.00040 -0.00066 0.03844 0.03782 1.12668 D11 -1.09987 -0.00005 -0.00057 0.03191 0.03135 -1.06853 D12 3.11621 -0.00055 -0.00074 0.02808 0.02738 -3.13959 D13 -3.07144 0.00054 -0.00077 0.03392 0.03316 -3.03828 D14 1.02302 0.00010 -0.00068 0.02738 0.02668 1.04970 D15 -1.04408 -0.00041 -0.00084 0.02355 0.02272 -1.02137 D16 -1.12392 0.00019 -0.00075 0.02712 0.02636 -1.09756 D17 2.97054 -0.00026 -0.00065 0.02059 0.01988 2.99042 D18 0.90344 -0.00076 -0.00082 0.01676 0.01592 0.91935 D19 -1.14291 -0.00110 -0.00056 0.01531 0.01478 -1.12814 D20 3.08561 0.00013 -0.00054 0.02578 0.02524 3.11085 D21 1.06769 0.00129 -0.00053 0.03524 0.03470 1.10239 D22 -0.38569 0.00028 -0.00005 0.03030 0.03023 -0.35546 D23 -2.40368 0.00065 -0.00007 0.03589 0.03580 -2.36788 D24 1.76779 0.00116 -0.00004 0.04601 0.04598 1.81377 D25 -2.56422 -0.00064 0.00002 0.02112 0.02113 -2.54310 D26 1.70097 -0.00027 -0.00001 0.02670 0.02670 1.72767 D27 -0.41074 0.00024 0.00003 0.03683 0.03688 -0.37387 D28 1.71047 -0.00032 0.00002 0.02947 0.02949 1.73996 D29 -0.30752 0.00005 0.00000 0.03506 0.03507 -0.27245 D30 -2.41923 0.00055 0.00003 0.04519 0.04524 -2.37399 D31 -1.44139 0.00129 -0.00010 0.00852 0.00840 -1.43299 D32 0.63086 0.00014 -0.00015 0.00328 0.00315 0.63401 D33 2.69967 -0.00103 -0.00017 -0.00303 -0.00321 2.69646 D34 1.05860 -0.00016 0.00002 -0.00043 -0.00044 1.05817 D35 -1.03950 -0.00017 0.00006 -0.00004 0.00000 -1.03950 D36 -3.13671 -0.00031 0.00004 -0.00219 -0.00218 -3.13889 D37 -3.07400 0.00054 0.00001 0.01452 0.01454 -3.05946 D38 1.11108 0.00052 0.00005 0.01491 0.01498 1.12606 D39 -0.98613 0.00039 0.00003 0.01276 0.01280 -0.97333 D40 -1.03304 -0.00013 0.00005 0.00617 0.00622 -1.02682 D41 -3.13114 -0.00015 0.00010 0.00656 0.00666 -3.12449 D42 1.05483 -0.00028 0.00007 0.00441 0.00448 1.05931 D43 -1.65666 -0.00125 -0.00374 -0.05210 -0.05584 -1.71251 Item Value Threshold Converged? Maximum Force 0.006551 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.163202 0.001800 NO RMS Displacement 0.050511 0.001200 NO Predicted change in Energy=-4.604888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.090337 2.316015 -0.543059 2 6 0 0.081459 2.114694 -0.189433 3 1 0 0.063684 2.196378 0.895202 4 1 0 -0.582032 2.869814 -0.603468 5 6 0 -0.393886 0.741470 -0.633820 6 1 0 -0.325770 0.658158 -1.721324 7 6 0 0.435568 -0.391496 -0.023342 8 1 0 0.310891 -0.409045 1.058159 9 6 0 1.913774 -0.357810 -0.404845 10 1 0 2.053414 0.235014 -1.309919 11 1 0 2.206760 -1.375854 -0.657519 12 6 0 2.815232 0.154938 0.712220 13 1 0 2.740327 -0.484435 1.591090 14 1 0 2.551997 1.166495 1.014972 15 1 0 3.855157 0.162653 0.391918 16 8 0 -1.782803 0.572364 -0.423542 17 8 0 -2.066710 0.611024 0.970933 18 1 0 -2.110946 -0.334809 1.166884 19 8 0 -0.083566 -1.665813 -0.501662 20 8 0 -1.118586 -2.076564 0.165720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087850 0.000000 3 H 1.771137 1.087852 0.000000 4 H 1.762714 1.087130 1.765356 0.000000 5 C 2.165722 1.519598 2.159638 2.136860 0.000000 6 H 2.478338 2.152677 3.060066 2.491324 1.092815 7 C 2.833628 2.536527 2.771121 3.465285 1.531107 8 H 3.255364 2.824603 2.622193 3.782755 2.164068 9 C 2.801159 3.084973 3.411280 4.084857 2.566348 10 H 2.417883 2.945725 3.559288 3.792996 2.588993 11 H 3.858678 4.113385 4.445735 5.079958 3.353652 12 C 3.036650 3.482404 3.431031 4.543456 3.529062 13 H 3.888390 4.122537 3.851679 5.206259 4.034397 14 H 2.425965 2.907444 2.695682 3.916986 3.402556 15 H 3.627035 4.288267 4.331813 5.292274 4.409256 16 O 3.362966 2.430855 2.790344 2.598558 1.414886 17 O 3.894369 2.867420 2.656626 3.128121 2.321763 18 H 4.494329 3.556164 3.348094 3.967536 2.710942 19 O 4.151472 3.796966 4.109676 4.564072 2.430797 20 O 4.967541 4.374115 4.493099 5.034501 3.017576 6 7 8 9 10 6 H 0.000000 7 C 2.136481 0.000000 8 H 3.044632 1.088805 0.000000 9 C 2.789420 1.527014 2.170770 0.000000 10 H 2.451289 2.159912 3.009816 1.090916 0.000000 11 H 3.417981 2.123267 2.733603 1.089082 1.744716 12 C 4.005154 2.549989 2.590265 1.524261 2.162365 13 H 4.656023 2.815482 2.488344 2.164020 3.066807 14 H 4.003406 2.825722 2.739844 2.178696 2.553696 15 H 4.710782 3.488999 3.651375 2.162101 2.479468 16 O 1.953086 2.451603 2.746299 3.811857 3.951712 17 O 3.206452 2.873155 2.588655 4.321534 4.724308 18 H 3.537596 2.811510 2.425413 4.320791 4.878642 19 O 2.635731 1.456769 2.041594 2.389480 2.972054 20 O 3.415874 2.300129 2.370753 3.531978 4.193147 11 12 13 14 15 11 H 0.000000 12 C 2.142369 0.000000 13 H 2.477007 1.089413 0.000000 14 H 3.062671 1.088209 1.758678 0.000000 15 H 2.487073 1.088162 1.760564 1.759012 0.000000 16 O 4.445999 4.754590 5.063029 4.605736 5.711342 17 O 4.986189 4.910020 4.969127 4.652197 5.966976 18 H 4.801542 4.971298 4.872083 4.901023 6.036757 19 O 2.313862 3.632035 3.708050 4.155519 4.433431 20 O 3.496661 4.555567 4.411095 4.971100 5.459247 16 17 18 19 20 16 O 0.000000 17 O 1.423607 0.000000 18 H 1.860133 0.966930 0.000000 19 O 2.811218 3.359372 2.943788 0.000000 20 O 2.793785 2.961492 2.240718 1.298222 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 1.057953 2.318194 -0.572498 2 6 0 0.051517 2.111213 -0.215196 3 1 0 0.033715 2.207738 0.868219 4 1 0 -0.620191 2.853511 -0.639052 5 6 0 -0.409707 0.727043 -0.640077 6 1 0 -0.341551 0.629379 -1.726384 7 6 0 0.432078 -0.388576 -0.014713 8 1 0 0.308420 -0.392435 1.067040 9 6 0 1.909556 -0.344664 -0.397993 10 1 0 2.042264 0.236985 -1.311322 11 1 0 2.213033 -1.362982 -0.636801 12 6 0 2.806429 0.192962 0.711037 13 1 0 2.738921 -0.434914 1.598751 14 1 0 2.532807 1.205800 0.999982 15 1 0 3.845970 0.207153 0.389711 16 8 0 -1.796608 0.546295 -0.426211 17 8 0 -2.079838 0.601305 0.967852 18 1 0 -2.113980 -0.342132 1.176932 19 8 0 -0.073998 -1.674785 -0.474855 20 8 0 -1.104132 -2.087086 0.199098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9474653 1.3484989 0.9404226 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 512.2005720465 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 = 512.1875642305 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.000730 -0.000511 -0.019434 Ang= -2.23 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) = -497.862719727 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0057 = 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 0.000973917 -0.000039587 0.000007522 2 6 0.000181781 -0.000482874 0.000665193 3 1 0.000086721 0.000335505 0.000637116 4 1 -0.000491782 0.000326707 -0.000153974 5 6 0.000417037 0.000409283 0.000144110 6 1 -0.000086672 -0.000116792 -0.000546254 7 6 -0.000604780 -0.000512974 0.000343313 8 1 -0.000246610 0.000468980 0.000873902 9 6 -0.000092828 -0.000045323 0.000047731 10 1 0.000147775 0.000256500 -0.000330581 11 1 0.000015869 -0.000695706 -0.000409113 12 6 -0.000534950 0.000156187 -0.000341001 13 1 -0.000064545 -0.000394332 0.000498657 14 1 -0.000439701 0.001132179 0.000066524 15 1 0.000540448 0.000024612 -0.000251331 16 8 -0.000808884 -0.000824013 -0.000507664 17 8 0.001192779 0.000167327 -0.000177006 18 1 0.000197009 -0.000745665 -0.000481564 19 8 0.001114670 0.000220049 -0.001698723 20 8 -0.001497254 0.000359936 0.001613143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698723 RMS 0.000600169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002940301 RMS 0.000774518 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.34D-04 DEPred=-4.60D-04 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.87D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00299 0.00325 0.00414 0.00688 Eigenvalues --- 0.01096 0.03248 0.03450 0.03769 0.04055 Eigenvalues --- 0.04662 0.04778 0.05394 0.05462 0.05535 Eigenvalues --- 0.05588 0.05776 0.07581 0.07833 0.08431 Eigenvalues --- 0.12336 0.15254 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16078 0.17053 0.17868 Eigenvalues --- 0.19731 0.20948 0.22174 0.26464 0.28626 Eigenvalues --- 0.28814 0.29300 0.29666 0.31908 0.33832 Eigenvalues --- 0.33965 0.34066 0.34097 0.34183 0.34229 Eigenvalues --- 0.34285 0.34339 0.34408 0.35053 0.37285 Eigenvalues --- 0.39265 0.42700 0.51154 0.59266 RFO step: Lambda=-3.00400699D-04 EMin= 2.69066370D-03 Quartic linear search produced a step of -0.41742. Iteration 1 RMS(Cart)= 0.06129506 RMS(Int)= 0.00145435 Iteration 2 RMS(Cart)= 0.00192620 RMS(Int)= 0.00000914 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00089 0.00019 0.00138 0.00157 2.05731 R2 2.05574 0.00066 -0.00041 0.00208 0.00166 2.05740 R3 2.05438 0.00059 -0.00045 0.00204 0.00159 2.05596 R4 2.87162 0.00070 -0.00298 0.00688 0.00389 2.87552 R5 2.06512 0.00055 -0.00047 0.00197 0.00150 2.06662 R6 2.89337 -0.00145 -0.00508 0.00706 0.00197 2.89535 R7 2.67375 -0.00058 -0.00148 0.00195 0.00047 2.67422 R8 2.05754 0.00089 -0.00034 0.00207 0.00174 2.05928 R9 2.88564 -0.00023 -0.00403 0.00731 0.00328 2.88892 R10 2.75289 -0.00034 0.00062 0.00026 0.00087 2.75377 R11 2.06153 0.00043 -0.00056 0.00201 0.00145 2.06298 R12 2.05807 0.00075 -0.00045 0.00232 0.00186 2.05993 R13 2.88044 -0.00001 -0.00265 0.00524 0.00259 2.88302 R14 2.05869 0.00064 -0.00051 0.00222 0.00171 2.06040 R15 2.05642 0.00118 0.00019 0.00178 0.00196 2.05838 R16 2.05633 0.00059 -0.00047 0.00209 0.00162 2.05795 R17 2.69023 -0.00094 0.00110 -0.00162 -0.00051 2.68971 R18 1.82723 0.00062 -0.00063 0.00231 0.00167 1.82891 R19 2.45328 0.00191 0.00098 0.00113 0.00211 2.45540 A1 1.90219 -0.00024 0.00004 -0.00125 -0.00120 1.90099 A2 1.88984 0.00023 0.00183 -0.00203 -0.00020 1.88964 A3 1.94151 -0.00013 -0.00159 0.00234 0.00076 1.94226 A4 1.89399 -0.00014 0.00093 -0.00210 -0.00118 1.89282 A5 1.93298 0.00043 -0.00101 0.00290 0.00189 1.93487 A6 1.90224 -0.00016 -0.00009 -0.00008 -0.00017 1.90207 A7 1.91815 0.00019 0.00264 -0.00031 0.00232 1.92047 A8 1.96344 -0.00124 -0.00567 0.00607 0.00040 1.96383 A9 1.95154 0.00190 0.00098 0.00052 0.00154 1.95308 A10 1.88242 0.00097 0.00330 -0.00128 0.00200 1.88442 A11 1.77213 -0.00035 0.00154 -0.00131 0.00023 1.77236 A12 1.96502 -0.00135 -0.00174 -0.00452 -0.00624 1.95879 A13 1.92403 -0.00012 -0.00057 -0.00296 -0.00352 1.92052 A14 1.99159 -0.00103 -0.00529 0.00598 0.00070 1.99228 A15 1.90003 -0.00016 0.00291 -0.00442 -0.00150 1.89853 A16 1.93838 0.00051 0.00136 -0.00013 0.00124 1.93962 A17 1.84547 -0.00031 0.00249 -0.00296 -0.00047 1.84500 A18 1.85692 0.00119 -0.00025 0.00391 0.00366 1.86058 A19 1.92109 0.00044 -0.00151 0.00161 0.00013 1.92122 A20 1.87315 0.00014 0.00174 -0.00107 0.00065 1.87380 A21 1.97886 -0.00104 -0.00364 0.00385 0.00022 1.97908 A22 1.85569 -0.00021 0.00182 -0.00306 -0.00125 1.85444 A23 1.92784 -0.00013 -0.00214 0.00043 -0.00168 1.92616 A24 1.90221 0.00086 0.00425 -0.00231 0.00192 1.90413 A25 1.93171 0.00007 0.00013 0.00031 0.00045 1.93216 A26 1.95360 -0.00042 -0.00193 0.00197 0.00005 1.95365 A27 1.93035 -0.00003 -0.00095 0.00145 0.00050 1.93085 A28 1.88019 0.00019 0.00109 -0.00126 -0.00017 1.88001 A29 1.88319 0.00005 0.00100 -0.00129 -0.00029 1.88290 A30 1.88229 0.00015 0.00081 -0.00141 -0.00060 1.88169 A31 1.91569 -0.00294 -0.00850 0.00556 -0.00294 1.91275 A32 1.75287 -0.00119 -0.00954 0.01102 0.00148 1.75435 A33 1.97369 -0.00283 -0.00646 0.00899 0.00253 1.97623 D1 -0.97679 -0.00006 -0.01311 0.00672 -0.00640 -0.98319 D2 1.12092 0.00049 -0.01088 0.00889 -0.00198 1.11893 D3 -2.93090 -0.00079 -0.01707 0.00820 -0.00887 -2.93977 D4 -3.09510 0.00004 -0.01141 0.00472 -0.00668 -3.10178 D5 -0.99739 0.00058 -0.00918 0.00690 -0.00227 -0.99967 D6 1.23398 -0.00070 -0.01536 0.00620 -0.00916 1.22482 D7 1.10569 0.00005 -0.01188 0.00560 -0.00628 1.09941 D8 -3.07979 0.00059 -0.00965 0.00777 -0.00187 -3.08166 D9 -0.84841 -0.00068 -0.01583 0.00708 -0.00876 -0.85717 D10 1.12668 -0.00023 -0.01579 -0.05198 -0.06779 1.05889 D11 -1.06853 -0.00002 -0.01309 -0.05403 -0.06712 -1.13565 D12 -3.13959 -0.00077 -0.01143 -0.05970 -0.07114 3.07245 D13 -3.03828 -0.00011 -0.01384 -0.04941 -0.06326 -3.10154 D14 1.04970 0.00010 -0.01114 -0.05147 -0.06259 0.98711 D15 -1.02137 -0.00065 -0.00948 -0.05713 -0.06661 -1.08798 D16 -1.09756 -0.00066 -0.01100 -0.05400 -0.06500 -1.16256 D17 2.99042 -0.00044 -0.00830 -0.05605 -0.06434 2.92608 D18 0.91935 -0.00119 -0.00664 -0.06172 -0.06836 0.85099 D19 -1.12814 -0.00026 -0.00617 -0.00641 -0.01259 -1.14072 D20 3.11085 -0.00111 -0.01053 -0.00555 -0.01608 3.09477 D21 1.10239 -0.00148 -0.01448 -0.00144 -0.01592 1.08647 D22 -0.35546 -0.00023 -0.01262 -0.03320 -0.04581 -0.40126 D23 -2.36788 -0.00029 -0.01495 -0.02981 -0.04476 -2.41263 D24 1.81377 -0.00082 -0.01919 -0.02856 -0.04775 1.76602 D25 -2.54310 0.00033 -0.00882 -0.03382 -0.04263 -2.58573 D26 1.72767 0.00027 -0.01115 -0.03043 -0.04158 1.68609 D27 -0.37387 -0.00026 -0.01539 -0.02917 -0.04457 -0.41844 D28 1.73996 -0.00022 -0.01231 -0.03244 -0.04475 1.69522 D29 -0.27245 -0.00028 -0.01464 -0.02906 -0.04370 -0.31615 D30 -2.37399 -0.00081 -0.01888 -0.02780 -0.04669 -2.42068 D31 -1.43299 -0.00003 -0.00351 0.01033 0.00683 -1.42617 D32 0.63401 -0.00043 -0.00131 0.00303 0.00170 0.63571 D33 2.69646 0.00057 0.00134 0.00331 0.00465 2.70111 D34 1.05817 0.00010 0.00018 -0.00068 -0.00049 1.05768 D35 -1.03950 0.00008 0.00000 -0.00062 -0.00061 -1.04011 D36 -3.13889 0.00019 0.00091 -0.00115 -0.00023 -3.13913 D37 -3.05946 -0.00019 -0.00607 0.00463 -0.00145 -3.06091 D38 1.12606 -0.00020 -0.00625 0.00469 -0.00157 1.12449 D39 -0.97333 -0.00010 -0.00534 0.00415 -0.00119 -0.97453 D40 -1.02682 -0.00001 -0.00260 -0.00019 -0.00279 -1.02961 D41 -3.12449 -0.00003 -0.00278 -0.00013 -0.00291 -3.12740 D42 1.05931 0.00008 -0.00187 -0.00066 -0.00254 1.05677 D43 -1.71251 0.00018 0.02331 0.07471 0.09802 -1.61448 Item Value Threshold Converged? Maximum Force 0.002940 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.190014 0.001800 NO RMS Displacement 0.061183 0.001200 NO Predicted change in Energy=-2.291105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096493 2.336036 -0.442508 2 6 0 0.073257 2.122814 -0.137953 3 1 0 0.008017 2.183420 0.947130 4 1 0 -0.575468 2.884700 -0.564992 5 6 0 -0.376702 0.755852 -0.632316 6 1 0 -0.267589 0.695810 -1.718810 7 6 0 0.432300 -0.387967 -0.012089 8 1 0 0.314055 -0.384339 1.071194 9 6 0 1.909620 -0.394046 -0.405238 10 1 0 2.049587 0.143737 -1.344901 11 1 0 2.189726 -1.429074 -0.601462 12 6 0 2.825900 0.175102 0.673673 13 1 0 2.750503 -0.409274 1.591065 14 1 0 2.576294 1.207157 0.916619 15 1 0 3.864396 0.151643 0.346651 16 8 0 -1.771085 0.571016 -0.476971 17 8 0 -2.099388 0.557472 0.907918 18 1 0 -2.052998 -0.391701 1.091182 19 8 0 -0.124483 -1.655989 -0.465560 20 8 0 -1.168132 -2.029178 0.212534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088682 0.000000 3 H 1.771769 1.088731 0.000000 4 H 1.763941 1.087969 1.766002 0.000000 5 C 2.168711 1.521658 2.163472 2.139167 0.000000 6 H 2.485963 2.156764 3.065320 2.493457 1.093609 7 C 2.836654 2.539444 2.777076 3.468667 1.532151 8 H 3.209976 2.793893 2.588907 3.762310 2.163129 9 C 2.848844 3.127020 3.476827 4.117203 2.569260 10 H 2.555167 3.046203 3.685339 3.874539 2.601796 11 H 3.923835 4.160552 4.495343 5.124088 3.370669 12 C 2.984350 3.468337 3.471108 4.521672 3.507070 13 H 3.795773 4.070457 3.828569 5.153729 4.010031 14 H 2.304649 2.866312 2.747739 3.865608 3.364975 15 H 3.613258 4.300359 4.400040 5.292739 4.394355 16 O 3.367416 2.434053 2.791615 2.605836 1.415134 17 O 3.898794 2.874810 2.662030 3.147664 2.319338 18 H 4.439825 3.514900 3.301482 3.957374 2.664075 19 O 4.174635 3.798129 4.093203 4.564113 2.430720 20 O 4.961119 4.347750 4.434968 5.010189 3.016045 6 7 8 9 10 6 H 0.000000 7 C 2.139466 0.000000 8 H 3.047812 1.089724 0.000000 9 C 2.766496 1.528751 2.173884 0.000000 10 H 2.411203 2.162109 3.021333 1.091682 0.000000 11 H 3.435403 2.125985 2.721653 1.090067 1.745301 12 C 3.945224 2.552772 2.603914 1.525630 2.162935 13 H 4.613606 2.818621 2.491418 2.166228 3.068713 14 H 3.910836 2.829069 2.770285 2.180737 2.553969 15 H 4.651403 3.492730 3.662945 2.164316 2.480916 16 O 1.954032 2.447584 2.767188 3.805796 3.941245 17 O 3.205359 2.854770 2.595838 4.324571 4.739237 18 H 3.502345 2.719178 2.367149 4.235755 4.801292 19 O 2.668721 1.457231 2.042308 2.394518 2.956153 20 O 3.459281 2.303348 2.374799 3.539471 4.183406 11 12 13 14 15 11 H 0.000000 12 C 2.145709 0.000000 13 H 2.482265 1.090316 0.000000 14 H 3.066548 1.089249 1.760135 0.000000 15 H 2.490403 1.089021 1.761804 1.760165 0.000000 16 O 4.438906 4.755314 5.067790 4.609390 5.710769 17 O 4.961965 4.945659 4.992267 4.720611 6.003869 18 H 4.684218 4.929425 4.829473 4.900731 5.988749 19 O 2.329276 3.654519 3.748273 4.171597 4.454030 20 O 3.506840 4.585172 4.458715 4.999033 5.486375 16 17 18 19 20 16 O 0.000000 17 O 1.423335 0.000000 18 H 1.861559 0.967816 0.000000 19 O 2.769653 3.268960 2.782273 0.000000 20 O 2.756805 2.835763 2.058238 1.299340 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 1.129226 2.317492 -0.446332 2 6 0 0.104156 2.119011 -0.138004 3 1 0 0.043271 2.182948 0.947141 4 1 0 -0.535445 2.888761 -0.564705 5 6 0 -0.366101 0.757241 -0.627783 6 1 0 -0.261345 0.693263 -1.714481 7 6 0 0.429150 -0.396169 -0.007535 8 1 0 0.314479 -0.388483 1.076112 9 6 0 1.904966 -0.423396 -0.405409 10 1 0 2.049246 0.110302 -1.346748 11 1 0 2.170220 -1.462607 -0.600157 12 6 0 2.832456 0.135557 0.669245 13 1 0 2.752029 -0.445664 1.588213 14 1 0 2.597810 1.171483 0.910624 15 1 0 3.869467 0.097121 0.338945 16 8 0 -1.762377 0.591898 -0.467538 17 8 0 -2.086343 0.585974 0.918426 18 1 0 -2.052375 -0.363331 1.103717 19 8 0 -0.146431 -1.657452 -0.456305 20 8 0 -1.192894 -2.014764 0.225991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9923382 1.3458386 0.9403350 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 513.2770454247 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 = 513.2640848693 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.002904 0.000861 0.013379 Ang= -1.57 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) = -497.862750288 A.U. after 17 cycles NFock= 17 Conv=0.24D-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 0.000439123 -0.000260644 -0.000203706 2 6 0.000200536 -0.000855010 0.000167324 3 1 0.000054045 -0.000082370 0.000019642 4 1 -0.000181123 -0.000138058 -0.000074508 5 6 -0.000488012 0.001001044 -0.000522925 6 1 -0.000016737 0.000068557 0.000043935 7 6 -0.000207751 0.000282147 0.000794049 8 1 0.000368649 0.000149653 0.000406036 9 6 -0.000570753 -0.000017382 0.000334334 10 1 -0.000297267 0.000301549 0.000068113 11 1 -0.000110846 -0.000180748 0.000020307 12 6 -0.000648021 0.000007599 0.000044917 13 1 0.000002788 -0.000049031 0.000027459 14 1 -0.000075018 0.000166056 -0.000003697 15 1 -0.000105447 -0.000080715 -0.000214119 16 8 -0.000195003 -0.000745444 0.000458617 17 8 0.000749382 0.002751785 0.000455731 18 1 -0.000667355 -0.001404423 -0.000811220 19 8 0.001272482 -0.000908029 -0.001293883 20 8 0.000476329 -0.000006537 0.000283593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751785 RMS 0.000600025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101611 RMS 0.000669667 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -3.06D-05 DEPred=-2.29D-04 R= 1.33D-01 Trust test= 1.33D-01 RLast= 2.62D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00241 0.00301 0.00382 0.00499 0.00751 Eigenvalues --- 0.01602 0.03117 0.03475 0.03761 0.04090 Eigenvalues --- 0.04639 0.04795 0.05390 0.05446 0.05532 Eigenvalues --- 0.05555 0.05771 0.07615 0.08300 0.08455 Eigenvalues --- 0.12347 0.14847 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16023 0.16109 0.17193 0.19100 Eigenvalues --- 0.19933 0.21820 0.23584 0.25086 0.27796 Eigenvalues --- 0.28917 0.29347 0.30206 0.31098 0.33834 Eigenvalues --- 0.33956 0.34063 0.34085 0.34170 0.34244 Eigenvalues --- 0.34286 0.34338 0.34430 0.35140 0.37465 Eigenvalues --- 0.39526 0.42571 0.51668 0.59168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.03276365D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49793 0.50207 Iteration 1 RMS(Cart)= 0.02983625 RMS(Int)= 0.00077429 Iteration 2 RMS(Cart)= 0.00080653 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05731 0.00042 -0.00079 0.00139 0.00060 2.05791 R2 2.05740 0.00001 -0.00083 0.00100 0.00017 2.05757 R3 2.05596 0.00004 -0.00080 0.00095 0.00015 2.05612 R4 2.87552 -0.00107 -0.00195 0.00102 -0.00094 2.87458 R5 2.06662 -0.00005 -0.00075 0.00083 0.00008 2.06670 R6 2.89535 0.00049 -0.00099 0.00049 -0.00050 2.89484 R7 2.67422 0.00004 -0.00023 -0.00007 -0.00030 2.67391 R8 2.05928 0.00036 -0.00087 0.00141 0.00054 2.05982 R9 2.88892 -0.00181 -0.00165 -0.00046 -0.00211 2.88681 R10 2.75377 0.00044 -0.00044 0.00058 0.00014 2.75391 R11 2.06298 0.00005 -0.00073 0.00083 0.00011 2.06309 R12 2.05993 0.00014 -0.00093 0.00122 0.00029 2.06022 R13 2.88302 -0.00059 -0.00130 0.00051 -0.00079 2.88223 R14 2.06040 0.00005 -0.00086 0.00103 0.00018 2.06058 R15 2.05838 0.00017 -0.00099 0.00150 0.00051 2.05890 R16 2.05795 -0.00003 -0.00081 0.00091 0.00010 2.05805 R17 2.68971 -0.00038 0.00026 -0.00093 -0.00067 2.68905 R18 1.82891 0.00119 -0.00084 0.00138 0.00054 1.82944 R19 2.45540 -0.00023 -0.00106 0.00122 0.00016 2.45556 A1 1.90099 0.00017 0.00060 -0.00068 -0.00008 1.90091 A2 1.88964 0.00034 0.00010 0.00082 0.00092 1.89056 A3 1.94226 -0.00045 -0.00038 -0.00063 -0.00101 1.94126 A4 1.89282 0.00014 0.00059 -0.00029 0.00030 1.89312 A5 1.93487 0.00004 -0.00095 0.00123 0.00028 1.93515 A6 1.90207 -0.00021 0.00008 -0.00045 -0.00037 1.90170 A7 1.92047 0.00049 -0.00116 0.00119 0.00003 1.92050 A8 1.96383 -0.00196 -0.00020 -0.00391 -0.00411 1.95973 A9 1.95308 -0.00032 -0.00077 0.00130 0.00054 1.95361 A10 1.88442 0.00017 -0.00101 0.00165 0.00064 1.88506 A11 1.77236 -0.00028 -0.00012 0.00113 0.00101 1.77337 A12 1.95879 0.00210 0.00313 -0.00071 0.00242 1.96121 A13 1.92052 0.00044 0.00176 -0.00132 0.00043 1.92095 A14 1.99228 -0.00166 -0.00035 -0.00392 -0.00428 1.98801 A15 1.89853 0.00197 0.00076 0.00290 0.00365 1.90218 A16 1.93962 0.00028 -0.00062 -0.00046 -0.00109 1.93854 A17 1.84500 0.00009 0.00024 0.00263 0.00287 1.84787 A18 1.86058 -0.00098 -0.00184 0.00089 -0.00094 1.85964 A19 1.92122 -0.00003 -0.00007 -0.00097 -0.00104 1.92019 A20 1.87380 0.00015 -0.00033 0.00117 0.00085 1.87465 A21 1.97908 -0.00062 -0.00011 -0.00172 -0.00184 1.97724 A22 1.85444 0.00002 0.00063 0.00024 0.00086 1.85530 A23 1.92616 0.00023 0.00084 -0.00169 -0.00085 1.92532 A24 1.90413 0.00029 -0.00097 0.00325 0.00228 1.90641 A25 1.93216 0.00006 -0.00022 0.00046 0.00023 1.93239 A26 1.95365 -0.00001 -0.00003 -0.00045 -0.00048 1.95318 A27 1.93085 -0.00036 -0.00025 -0.00049 -0.00074 1.93011 A28 1.88001 0.00004 0.00009 0.00035 0.00044 1.88045 A29 1.88290 0.00014 0.00014 0.00022 0.00036 1.88326 A30 1.88169 0.00016 0.00030 -0.00006 0.00024 1.88193 A31 1.91275 -0.00010 0.00148 -0.00336 -0.00188 1.91087 A32 1.75435 -0.00156 -0.00074 -0.00304 -0.00378 1.75057 A33 1.97623 -0.00046 -0.00127 -0.00093 -0.00220 1.97403 D1 -0.98319 0.00016 0.00321 0.00285 0.00606 -0.97713 D2 1.11893 -0.00058 0.00100 0.00317 0.00416 1.12309 D3 -2.93977 0.00039 0.00445 0.00006 0.00452 -2.93525 D4 -3.10178 0.00023 0.00336 0.00330 0.00666 -3.09513 D5 -0.99967 -0.00052 0.00114 0.00362 0.00476 -0.99491 D6 1.22482 0.00046 0.00460 0.00051 0.00511 1.22993 D7 1.09941 0.00016 0.00315 0.00319 0.00635 1.10576 D8 -3.08166 -0.00058 0.00094 0.00351 0.00445 -3.07721 D9 -0.85717 0.00039 0.00440 0.00040 0.00480 -0.85237 D10 1.05889 -0.00018 0.03403 -0.00073 0.03331 1.09220 D11 -1.13565 0.00037 0.03370 0.00400 0.03770 -1.09795 D12 3.07245 0.00128 0.03572 0.00334 0.03906 3.11151 D13 -3.10154 -0.00069 0.03176 -0.00058 0.03117 -3.07036 D14 0.98711 -0.00015 0.03143 0.00414 0.03556 1.02267 D15 -1.08798 0.00077 0.03344 0.00348 0.03693 -1.05106 D16 -1.16256 0.00013 0.03263 0.00133 0.03397 -1.12859 D17 2.92608 0.00068 0.03230 0.00606 0.03836 2.96444 D18 0.85099 0.00160 0.03432 0.00540 0.03972 0.89072 D19 -1.14072 0.00094 0.00632 -0.00193 0.00439 -1.13633 D20 3.09477 0.00066 0.00807 -0.00452 0.00355 3.09832 D21 1.08647 -0.00026 0.00799 -0.00675 0.00124 1.08771 D22 -0.40126 -0.00034 0.02300 -0.02742 -0.00442 -0.40568 D23 -2.41263 -0.00044 0.02247 -0.02784 -0.00537 -2.41800 D24 1.76602 -0.00052 0.02397 -0.03165 -0.00767 1.75835 D25 -2.58573 0.00015 0.02140 -0.02216 -0.00076 -2.58648 D26 1.68609 0.00005 0.02088 -0.02258 -0.00171 1.68438 D27 -0.41844 -0.00003 0.02238 -0.02639 -0.00401 -0.42245 D28 1.69522 0.00045 0.02247 -0.02554 -0.00308 1.69214 D29 -0.31615 0.00035 0.02194 -0.02597 -0.00403 -0.32018 D30 -2.42068 0.00027 0.02344 -0.02978 -0.00633 -2.42701 D31 -1.42617 -0.00135 -0.00343 -0.01319 -0.01662 -1.44279 D32 0.63571 0.00020 -0.00086 -0.01187 -0.01272 0.62299 D33 2.70111 0.00010 -0.00234 -0.01068 -0.01302 2.68809 D34 1.05768 0.00015 0.00025 0.00330 0.00355 1.06123 D35 -1.04011 0.00007 0.00031 0.00285 0.00315 -1.03696 D36 -3.13913 0.00012 0.00012 0.00355 0.00367 -3.13545 D37 -3.06091 -0.00017 0.00073 -0.00055 0.00018 -3.06073 D38 1.12449 -0.00025 0.00079 -0.00101 -0.00022 1.12427 D39 -0.97453 -0.00020 0.00060 -0.00030 0.00030 -0.97423 D40 -1.02961 0.00015 0.00140 0.00068 0.00208 -1.02753 D41 -3.12740 0.00007 0.00146 0.00022 0.00168 -3.12572 D42 1.05677 0.00013 0.00127 0.00093 0.00220 1.05897 D43 -1.61448 -0.00173 -0.04921 -0.03266 -0.08188 -1.69636 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.105627 0.001800 NO RMS Displacement 0.030040 0.001200 NO Predicted change in Energy=-1.860275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.113695 2.311628 -0.481486 2 6 0 0.095513 2.111338 -0.151172 3 1 0 0.057908 2.175022 0.935134 4 1 0 -0.555342 2.879237 -0.564177 5 6 0 -0.381208 0.748867 -0.631115 6 1 0 -0.293329 0.683075 -1.719242 7 6 0 0.429475 -0.398484 -0.020339 8 1 0 0.306463 -0.408114 1.062663 9 6 0 1.907815 -0.385210 -0.405054 10 1 0 2.046182 0.163962 -1.338411 11 1 0 2.200876 -1.415171 -0.609687 12 6 0 2.809268 0.186566 0.684315 13 1 0 2.737192 -0.407494 1.595848 14 1 0 2.543164 1.212921 0.934998 15 1 0 3.849683 0.180997 0.362468 16 8 0 -1.774173 0.581426 -0.447367 17 8 0 -2.072944 0.582734 0.943895 18 1 0 -2.108894 -0.369605 1.114116 19 8 0 -0.111414 -1.665992 -0.494260 20 8 0 -1.145630 -2.064510 0.184038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088999 0.000000 3 H 1.772050 1.088821 0.000000 4 H 1.764852 1.088051 1.766332 0.000000 5 C 2.167797 1.521163 2.163302 2.138523 0.000000 6 H 2.482729 2.156381 3.065124 2.495186 1.093651 7 C 2.832935 2.535322 2.770185 3.465412 1.531885 8 H 3.230018 2.804556 2.598199 3.767758 2.163419 9 C 2.812366 3.095424 3.431187 4.092564 2.564539 10 H 2.493255 3.001153 3.628581 3.839281 2.595111 11 H 3.884254 4.132682 4.457384 5.103014 3.369077 12 C 2.958031 3.430343 3.403946 4.486626 3.496524 13 H 3.787437 4.046611 3.779483 5.129238 4.002618 14 H 2.292807 2.824521 2.664984 3.824249 3.349628 15 H 3.568960 4.252509 4.322226 5.248182 4.382935 16 O 3.366681 2.433944 2.794168 2.603676 1.414974 17 O 3.895569 2.870193 2.660073 3.138682 2.317376 18 H 4.485536 3.551822 3.346967 3.973055 2.698464 19 O 4.162033 3.798520 4.101857 4.567392 2.433735 20 O 4.969714 4.369269 4.470602 5.034769 3.027195 6 7 8 9 10 6 H 0.000000 7 C 2.139740 0.000000 8 H 3.047858 1.090008 0.000000 9 C 2.777293 1.527636 2.172336 0.000000 10 H 2.426483 2.160417 3.019776 1.091738 0.000000 11 H 3.443081 2.125757 2.720242 1.090220 1.746033 12 C 3.955972 2.549948 2.600159 1.525212 2.161997 13 H 4.622036 2.817392 2.488519 2.166095 3.068213 14 H 3.920640 2.824354 2.765300 2.180236 2.552585 15 H 4.663705 3.490009 3.659471 2.163454 2.479092 16 O 1.954712 2.449212 2.754710 3.806995 3.945041 17 O 3.204590 2.855632 2.580206 4.313122 4.727736 18 H 3.525951 2.780492 2.416212 4.294423 4.854301 19 O 2.655521 1.457306 2.044722 2.392832 2.952380 20 O 3.449364 2.301818 2.371540 3.534205 4.179905 11 12 13 14 15 11 H 0.000000 12 C 2.147125 0.000000 13 H 2.483432 1.090410 0.000000 14 H 3.067585 1.089521 1.760714 0.000000 15 H 2.492269 1.089073 1.762153 1.760581 0.000000 16 O 4.451265 4.737568 5.050257 4.577020 5.695957 17 O 4.966968 4.905132 4.954089 4.658934 5.964642 18 H 4.758027 4.968136 4.870117 4.917125 6.030984 19 O 2.328716 3.653957 3.750590 4.168658 4.453723 20 O 3.500106 4.578082 4.451428 4.991262 5.479716 16 17 18 19 20 16 O 0.000000 17 O 1.422981 0.000000 18 H 1.858690 0.968099 0.000000 19 O 2.796043 3.312500 2.873572 0.000000 20 O 2.791902 2.906062 2.160006 1.299426 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 1.148547 2.284566 -0.512105 2 6 0 0.127289 2.106279 -0.178694 3 1 0 0.091083 2.187258 0.906507 4 1 0 -0.510880 2.878425 -0.603413 5 6 0 -0.372096 0.744684 -0.637618 6 1 0 -0.285659 0.660735 -1.724610 7 6 0 0.419652 -0.406428 -0.009329 8 1 0 0.296835 -0.397379 1.073699 9 6 0 1.897888 -0.423572 -0.394288 10 1 0 2.045046 0.108828 -1.335981 11 1 0 2.173776 -1.461271 -0.583087 12 6 0 2.809034 0.149853 0.686114 13 1 0 2.727406 -0.428857 1.606672 14 1 0 2.560054 1.184207 0.921011 15 1 0 3.849113 0.122095 0.364331 16 8 0 -1.767587 0.603198 -0.451238 17 8 0 -2.065861 0.630831 0.939857 18 1 0 -2.117536 -0.318053 1.124693 19 8 0 -0.142317 -1.671928 -0.463687 20 8 0 -1.182783 -2.042781 0.220714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9629412 1.3545991 0.9417688 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 512.8193671975 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 = 512.8063263453 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004021 0.000043 0.001104 Ang= 0.48 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) = -497.862904658 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 -0.000027027 -0.000112998 -0.000139324 2 6 -0.000108386 -0.000202977 0.000014948 3 1 0.000022761 -0.000014419 -0.000024618 4 1 -0.000098203 -0.000060669 -0.000012287 5 6 0.000248828 0.000077397 0.000063256 6 1 -0.000050215 0.000051349 0.000088605 7 6 -0.000145742 0.000131712 0.000564846 8 1 -0.000035724 -0.000005762 0.000014527 9 6 -0.000237035 -0.000043161 0.000046032 10 1 -0.000109964 0.000085631 -0.000050498 11 1 -0.000012802 -0.000009275 0.000123435 12 6 -0.000246663 0.000021586 0.000081033 13 1 0.000001256 -0.000004379 -0.000024758 14 1 0.000112942 -0.000157009 0.000028389 15 1 -0.000058106 -0.000057611 -0.000092923 16 8 -0.000082185 -0.000315373 -0.000438091 17 8 0.000126028 0.000061178 0.000456141 18 1 0.000271267 -0.000025500 -0.000266432 19 8 0.000734919 0.000063270 -0.000832839 20 8 -0.000305947 0.000517010 0.000400558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832839 RMS 0.000230751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001561270 RMS 0.000296759 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 4 5 6 7 DE= -1.54D-04 DEPred=-1.86D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.2426D-01 4.2223D-01 Trust test= 8.30D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 0 0 -1 1 0 Eigenvalues --- 0.00284 0.00302 0.00375 0.00530 0.00771 Eigenvalues --- 0.01717 0.03051 0.03515 0.04119 0.04239 Eigenvalues --- 0.04686 0.04786 0.05393 0.05480 0.05552 Eigenvalues --- 0.05581 0.05779 0.07578 0.08267 0.08421 Eigenvalues --- 0.12393 0.15668 0.15980 0.16000 0.16000 Eigenvalues --- 0.16004 0.16083 0.16160 0.17241 0.19201 Eigenvalues --- 0.19972 0.21840 0.25385 0.27026 0.28826 Eigenvalues --- 0.29119 0.29456 0.30442 0.31488 0.33752 Eigenvalues --- 0.33859 0.34019 0.34069 0.34155 0.34251 Eigenvalues --- 0.34284 0.34339 0.34429 0.34704 0.36862 Eigenvalues --- 0.38696 0.42800 0.51891 0.59240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.64891409D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77528 0.11666 0.10805 Iteration 1 RMS(Cart)= 0.01201494 RMS(Int)= 0.00004753 Iteration 2 RMS(Cart)= 0.00006335 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00000 -0.00030 0.00070 0.00039 2.05830 R2 2.05757 -0.00003 -0.00022 0.00038 0.00017 2.05774 R3 2.05612 0.00002 -0.00021 0.00049 0.00029 2.05641 R4 2.87458 -0.00047 -0.00021 -0.00088 -0.00110 2.87349 R5 2.06670 -0.00009 -0.00018 0.00018 0.00000 2.06670 R6 2.89484 -0.00046 -0.00010 -0.00085 -0.00095 2.89390 R7 2.67391 -0.00031 0.00002 -0.00024 -0.00022 2.67369 R8 2.05982 0.00002 -0.00031 0.00068 0.00037 2.06019 R9 2.88681 -0.00057 0.00012 -0.00189 -0.00177 2.88505 R10 2.75391 -0.00053 -0.00013 -0.00047 -0.00060 2.75331 R11 2.06309 0.00007 -0.00018 0.00054 0.00036 2.06344 R12 2.06022 -0.00002 -0.00027 0.00054 0.00027 2.06049 R13 2.88223 -0.00019 -0.00010 -0.00032 -0.00042 2.88181 R14 2.06058 -0.00002 -0.00022 0.00045 0.00023 2.06080 R15 2.05890 -0.00017 -0.00033 0.00036 0.00003 2.05893 R16 2.05805 -0.00003 -0.00020 0.00038 0.00018 2.05823 R17 2.68905 0.00010 0.00021 0.00046 0.00067 2.68971 R18 1.82944 -0.00004 -0.00030 0.00086 0.00056 1.83000 R19 2.45556 0.00030 -0.00026 0.00125 0.00098 2.45654 A1 1.90091 0.00010 0.00015 0.00038 0.00053 1.90144 A2 1.89056 0.00013 -0.00019 0.00078 0.00060 1.89116 A3 1.94126 -0.00022 0.00014 -0.00143 -0.00129 1.93997 A4 1.89312 0.00004 0.00006 0.00027 0.00033 1.89344 A5 1.93515 0.00007 -0.00027 0.00090 0.00063 1.93578 A6 1.90170 -0.00012 0.00010 -0.00086 -0.00076 1.90094 A7 1.92050 -0.00024 -0.00026 0.00042 0.00016 1.92066 A8 1.95973 0.00036 0.00088 -0.00133 -0.00045 1.95928 A9 1.95361 0.00034 -0.00029 0.00126 0.00097 1.95458 A10 1.88506 0.00017 -0.00036 0.00239 0.00203 1.88709 A11 1.77337 0.00011 -0.00025 0.00069 0.00044 1.77381 A12 1.96121 -0.00078 0.00013 -0.00308 -0.00295 1.95826 A13 1.92095 -0.00006 0.00028 0.00039 0.00068 1.92163 A14 1.98801 0.00054 0.00089 -0.00035 0.00053 1.98854 A15 1.90218 -0.00058 -0.00066 -0.00142 -0.00208 1.90010 A16 1.93854 -0.00013 0.00011 0.00065 0.00076 1.93929 A17 1.84787 0.00017 -0.00059 0.00153 0.00094 1.84881 A18 1.85964 0.00001 -0.00018 -0.00075 -0.00093 1.85870 A19 1.92019 -0.00010 0.00022 -0.00066 -0.00044 1.91974 A20 1.87465 -0.00001 -0.00026 -0.00016 -0.00042 1.87423 A21 1.97724 0.00007 0.00039 -0.00086 -0.00047 1.97677 A22 1.85530 0.00007 -0.00006 0.00098 0.00092 1.85623 A23 1.92532 0.00011 0.00037 0.00053 0.00091 1.92622 A24 1.90641 -0.00013 -0.00072 0.00028 -0.00044 1.90597 A25 1.93239 -0.00002 -0.00010 0.00017 0.00007 1.93246 A26 1.95318 0.00019 0.00010 0.00075 0.00085 1.95403 A27 1.93011 -0.00021 0.00011 -0.00144 -0.00133 1.92879 A28 1.88045 -0.00005 -0.00008 0.00031 0.00022 1.88068 A29 1.88326 0.00007 -0.00005 0.00012 0.00006 1.88333 A30 1.88193 0.00002 0.00001 0.00012 0.00013 1.88206 A31 1.91087 -0.00115 0.00074 -0.00434 -0.00360 1.90726 A32 1.75057 -0.00058 0.00069 -0.00465 -0.00396 1.74661 A33 1.97403 -0.00156 0.00022 -0.00544 -0.00522 1.96881 D1 -0.97713 0.00002 -0.00067 0.00815 0.00748 -0.96964 D2 1.12309 0.00031 -0.00072 0.01060 0.00988 1.13297 D3 -2.93525 -0.00016 -0.00006 0.00637 0.00631 -2.92894 D4 -3.09513 0.00000 -0.00077 0.00803 0.00725 -3.08787 D5 -0.99491 0.00029 -0.00082 0.01047 0.00965 -0.98526 D6 1.22993 -0.00019 -0.00016 0.00624 0.00608 1.23602 D7 1.10576 -0.00003 -0.00075 0.00770 0.00695 1.11270 D8 -3.07721 0.00026 -0.00080 0.01014 0.00934 -3.06787 D9 -0.85237 -0.00021 -0.00013 0.00591 0.00578 -0.84659 D10 1.09220 0.00015 -0.00016 0.00757 0.00741 1.09960 D11 -1.09795 -0.00004 -0.00122 0.00666 0.00544 -1.09251 D12 3.11151 0.00000 -0.00109 0.00881 0.00772 3.11923 D13 -3.07036 0.00019 -0.00017 0.00888 0.00871 -3.06165 D14 1.02267 0.00000 -0.00123 0.00797 0.00675 1.02942 D15 -1.05106 0.00004 -0.00110 0.01013 0.00903 -1.04203 D16 -1.12859 0.00003 -0.00061 0.00950 0.00889 -1.11970 D17 2.96444 -0.00017 -0.00167 0.00859 0.00692 2.97137 D18 0.89072 -0.00013 -0.00154 0.01075 0.00921 0.89992 D19 -1.13633 -0.00022 0.00037 -0.00873 -0.00836 -1.14469 D20 3.09832 -0.00015 0.00094 -0.01016 -0.00922 3.08909 D21 1.08771 -0.00008 0.00144 -0.01203 -0.01059 1.07713 D22 -0.40568 0.00022 0.00594 0.00692 0.01287 -0.39282 D23 -2.41800 0.00021 0.00604 0.00619 0.01224 -2.40576 D24 1.75835 0.00034 0.00688 0.00649 0.01337 1.77172 D25 -2.58648 -0.00002 0.00478 0.00615 0.01092 -2.57556 D26 1.68438 -0.00003 0.00488 0.00542 0.01029 1.69468 D27 -0.42245 0.00010 0.00572 0.00571 0.01143 -0.41102 D28 1.69214 -0.00016 0.00553 0.00443 0.00995 1.70209 D29 -0.32018 -0.00018 0.00563 0.00370 0.00932 -0.31086 D30 -2.42701 -0.00005 0.00647 0.00399 0.01046 -2.41656 D31 -1.44279 0.00034 0.00300 0.00626 0.00926 -1.43353 D32 0.62299 0.00007 0.00267 0.00683 0.00951 0.63250 D33 2.68809 0.00001 0.00242 0.00796 0.01039 2.69848 D34 1.06123 0.00002 -0.00074 0.00141 0.00066 1.06189 D35 -1.03696 -0.00004 -0.00064 0.00040 -0.00025 -1.03720 D36 -3.13545 -0.00004 -0.00080 0.00073 -0.00007 -3.13552 D37 -3.06073 0.00001 0.00012 0.00031 0.00043 -3.06030 D38 1.12427 -0.00004 0.00022 -0.00070 -0.00048 1.12379 D39 -0.97423 -0.00004 0.00006 -0.00037 -0.00031 -0.97453 D40 -1.02753 0.00008 -0.00017 0.00197 0.00180 -1.02573 D41 -3.12572 0.00003 -0.00006 0.00096 0.00090 -3.12482 D42 1.05897 0.00002 -0.00022 0.00129 0.00107 1.06004 D43 -1.69636 0.00038 0.00781 -0.00741 0.00040 -1.69596 Item Value Threshold Converged? Maximum Force 0.001561 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.047182 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-2.272563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.107956 2.314724 -0.506454 2 6 0 0.094326 2.113223 -0.162469 3 1 0 0.069983 2.179692 0.924137 4 1 0 -0.564147 2.877883 -0.569772 5 6 0 -0.383951 0.748880 -0.633627 6 1 0 -0.302252 0.678271 -1.721935 7 6 0 0.428947 -0.394572 -0.019745 8 1 0 0.304181 -0.403635 1.063258 9 6 0 1.906688 -0.379274 -0.402970 10 1 0 2.045962 0.179095 -1.330942 11 1 0 2.198463 -1.407875 -0.616841 12 6 0 2.807357 0.180031 0.693190 13 1 0 2.734077 -0.423806 1.598323 14 1 0 2.542947 1.204141 0.954686 15 1 0 3.847851 0.175991 0.371258 16 8 0 -1.775275 0.579453 -0.440420 17 8 0 -2.058910 0.574990 0.954360 18 1 0 -2.091191 -0.379003 1.117591 19 8 0 -0.108536 -1.662740 -0.494799 20 8 0 -1.150175 -2.052277 0.178335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089207 0.000000 3 H 1.772628 1.088909 0.000000 4 H 1.765526 1.088203 1.766736 0.000000 5 C 2.166524 1.520583 2.163310 2.137569 0.000000 6 H 2.478720 2.155990 3.065048 2.496869 1.093651 7 C 2.835176 2.534043 2.765248 3.463773 1.531383 8 H 3.240297 2.807316 2.597649 3.766847 2.163616 9 C 2.811816 3.091123 3.418041 4.091689 2.563778 10 H 2.473974 2.985810 3.604478 3.830862 2.591405 11 H 3.880610 4.126982 4.446985 5.099210 3.364630 12 C 2.980608 3.439466 3.397822 4.498946 3.502639 13 H 3.817578 4.062659 3.785515 5.145879 4.009850 14 H 2.329705 2.840812 2.658605 3.844401 3.361062 15 H 3.584910 4.257544 4.311934 5.258467 4.387043 16 O 3.365790 2.434156 2.797813 2.601219 1.414856 17 O 3.897395 2.872263 2.666115 3.140161 2.314612 18 H 4.486449 3.553341 3.354850 3.973206 2.693243 19 O 4.159352 3.795984 4.099942 4.564039 2.431262 20 O 4.963747 4.360771 4.467053 5.020913 3.015437 6 7 8 9 10 6 H 0.000000 7 C 2.140816 0.000000 8 H 3.048865 1.090203 0.000000 9 C 2.781633 1.526701 2.172199 0.000000 10 H 2.432316 2.159415 3.017544 1.091928 0.000000 11 H 3.439013 2.124734 2.723883 1.090364 1.746903 12 C 3.968720 2.548584 2.596827 1.524990 2.162599 13 H 4.632276 2.816492 2.488192 2.166040 3.068809 14 H 3.941573 2.823898 2.758407 2.180656 2.553784 15 H 4.675157 3.488171 3.656834 2.162374 2.478770 16 O 1.954954 2.446280 2.748026 3.804919 3.944004 17 O 3.202978 2.842245 2.560031 4.298712 4.714797 18 H 3.518670 2.764936 2.396115 4.277282 4.839713 19 O 2.650230 1.456988 2.045292 2.390993 2.955225 20 O 3.433058 2.298009 2.369865 3.532883 4.179980 11 12 13 14 15 11 H 0.000000 12 C 2.146714 0.000000 13 H 2.482384 1.090530 0.000000 14 H 3.067735 1.089539 1.760969 0.000000 15 H 2.491075 1.089167 1.762368 1.760754 0.000000 16 O 4.446481 4.737629 5.049481 4.580786 5.695713 17 O 4.952337 4.889249 4.938117 4.644666 5.948868 18 H 4.740038 4.948577 4.849364 4.899809 6.011428 19 O 2.324241 3.648226 3.741199 4.165379 4.447920 20 O 3.501562 4.572782 4.444738 4.984590 5.475643 16 17 18 19 20 16 O 0.000000 17 O 1.423334 0.000000 18 H 1.856297 0.968395 0.000000 19 O 2.794352 3.303248 2.859843 0.000000 20 O 2.774817 2.886268 2.137184 1.299946 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 1.143370 2.286689 -0.534692 2 6 0 0.126872 2.107375 -0.186913 3 1 0 0.105134 2.188809 0.898729 4 1 0 -0.518836 2.877781 -0.603714 5 6 0 -0.375535 0.745315 -0.639190 6 1 0 -0.296523 0.658728 -1.726541 7 6 0 0.418306 -0.403694 -0.010915 8 1 0 0.294850 -0.396086 1.072249 9 6 0 1.895577 -0.419091 -0.395944 10 1 0 2.043236 0.124302 -1.331480 11 1 0 2.169251 -1.455357 -0.596314 12 6 0 2.807240 0.139193 0.691615 13 1 0 2.724749 -0.451103 1.604851 14 1 0 2.560913 1.171135 0.939635 15 1 0 3.847077 0.112847 0.368615 16 8 0 -1.769319 0.602579 -0.442187 17 8 0 -2.051123 0.621712 0.952840 18 1 0 -2.099664 -0.329308 1.128894 19 8 0 -0.141642 -1.668629 -0.468311 20 8 0 -1.188954 -2.031040 0.211140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9682311 1.3563702 0.9455708 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 513.2979487892 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 = 513.2849158278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001366 -0.000810 0.000451 Ang= -0.19 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) = -497.862914974 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0057 = 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 -0.000041969 -0.000068497 0.000040073 2 6 -0.000058774 0.000052002 0.000051795 3 1 -0.000013739 0.000024138 -0.000082052 4 1 0.000054480 -0.000049375 0.000046852 5 6 0.000076574 -0.000088524 0.000097892 6 1 0.000130530 -0.000023831 0.000104931 7 6 0.000222130 -0.000016304 -0.000176974 8 1 0.000007729 0.000032813 -0.000271597 9 6 0.000028026 -0.000010678 -0.000042709 10 1 0.000039752 -0.000063896 0.000083904 11 1 0.000030802 0.000116186 0.000038864 12 6 0.000034320 0.000021178 -0.000045850 13 1 -0.000015663 0.000046120 -0.000095676 14 1 -0.000024984 -0.000067326 -0.000070500 15 1 -0.000053402 0.000011332 0.000044084 16 8 0.000018960 0.000202942 -0.000064981 17 8 -0.000433788 -0.000064076 0.000149804 18 1 0.000178379 0.000172158 0.000017525 19 8 -0.000027402 0.000192470 0.000216748 20 8 -0.000151961 -0.000418833 -0.000042134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433788 RMS 0.000123068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916454 RMS 0.000158629 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 4 5 6 7 8 DE= -1.03D-05 DEPred=-2.27D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 5.39D-02 DXMaxT set to 4.22D-01 ITU= 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00270 0.00302 0.00382 0.00667 0.00791 Eigenvalues --- 0.01754 0.03405 0.03533 0.04169 0.04207 Eigenvalues --- 0.04695 0.04780 0.05392 0.05486 0.05558 Eigenvalues --- 0.05618 0.05781 0.07592 0.08295 0.08455 Eigenvalues --- 0.12404 0.15632 0.15729 0.16000 0.16001 Eigenvalues --- 0.16008 0.16026 0.16144 0.17244 0.19310 Eigenvalues --- 0.20073 0.21836 0.25005 0.28271 0.28883 Eigenvalues --- 0.28955 0.29596 0.30168 0.32273 0.33836 Eigenvalues --- 0.33973 0.34067 0.34104 0.34176 0.34231 Eigenvalues --- 0.34331 0.34361 0.34435 0.35109 0.37843 Eigenvalues --- 0.41559 0.44559 0.51624 0.58889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.53497631D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61459 0.31041 0.06418 0.01083 Iteration 1 RMS(Cart)= 0.00571117 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05830 -0.00006 -0.00021 0.00001 -0.00020 2.05810 R2 2.05774 -0.00008 -0.00010 -0.00013 -0.00022 2.05752 R3 2.05641 -0.00009 -0.00014 -0.00007 -0.00021 2.05620 R4 2.87349 -0.00004 0.00045 -0.00070 -0.00025 2.87324 R5 2.06670 -0.00009 -0.00002 -0.00021 -0.00024 2.06646 R6 2.89390 0.00003 0.00038 -0.00032 0.00006 2.89396 R7 2.67369 0.00021 0.00010 0.00027 0.00037 2.67407 R8 2.06019 -0.00027 -0.00020 -0.00031 -0.00051 2.05967 R9 2.88505 0.00006 0.00080 -0.00082 -0.00002 2.88503 R10 2.75331 0.00020 0.00021 -0.00018 0.00003 2.75334 R11 2.06344 -0.00010 -0.00016 -0.00005 -0.00021 2.06323 R12 2.06049 -0.00011 -0.00015 -0.00012 -0.00027 2.06022 R13 2.88181 -0.00016 0.00019 -0.00055 -0.00036 2.88145 R14 2.06080 -0.00010 -0.00012 -0.00013 -0.00025 2.06056 R15 2.05893 -0.00008 -0.00007 -0.00021 -0.00028 2.05865 R16 2.05823 -0.00006 -0.00009 -0.00009 -0.00018 2.05805 R17 2.68971 0.00022 -0.00020 0.00051 0.00031 2.69002 R18 1.83000 -0.00018 -0.00027 0.00010 -0.00017 1.82983 R19 2.45654 0.00023 -0.00041 0.00049 0.00007 2.45662 A1 1.90144 0.00001 -0.00019 0.00027 0.00008 1.90152 A2 1.89116 0.00003 -0.00030 0.00039 0.00009 1.89125 A3 1.93997 -0.00007 0.00056 -0.00089 -0.00032 1.93965 A4 1.89344 -0.00003 -0.00014 0.00010 -0.00003 1.89341 A5 1.93578 0.00004 -0.00029 0.00038 0.00010 1.93588 A6 1.90094 0.00003 0.00032 -0.00023 0.00009 1.90103 A7 1.92066 0.00011 -0.00009 -0.00046 -0.00055 1.92011 A8 1.95928 -0.00009 0.00048 -0.00030 0.00017 1.95945 A9 1.95458 -0.00024 -0.00043 0.00027 -0.00016 1.95442 A10 1.88709 -0.00018 -0.00085 -0.00056 -0.00141 1.88568 A11 1.77381 0.00000 -0.00025 0.00023 -0.00002 1.77379 A12 1.95826 0.00041 0.00102 0.00081 0.00183 1.96009 A13 1.92163 -0.00002 -0.00026 0.00013 -0.00012 1.92151 A14 1.98854 -0.00025 0.00011 -0.00029 -0.00019 1.98835 A15 1.90010 0.00030 0.00054 0.00018 0.00072 1.90082 A16 1.93929 0.00011 -0.00022 0.00006 -0.00016 1.93913 A17 1.84881 -0.00005 -0.00057 0.00050 -0.00008 1.84873 A18 1.85870 -0.00008 0.00039 -0.00053 -0.00014 1.85857 A19 1.91974 0.00006 0.00025 -0.00009 0.00016 1.91990 A20 1.87423 0.00004 0.00009 0.00012 0.00021 1.87444 A21 1.97677 -0.00005 0.00032 -0.00027 0.00005 1.97682 A22 1.85623 -0.00001 -0.00041 0.00043 0.00003 1.85625 A23 1.92622 -0.00005 -0.00027 0.00012 -0.00015 1.92607 A24 1.90597 0.00002 -0.00002 -0.00026 -0.00028 1.90569 A25 1.93246 -0.00003 -0.00005 -0.00008 -0.00013 1.93233 A26 1.95403 -0.00010 -0.00029 0.00008 -0.00021 1.95382 A27 1.92879 0.00006 0.00056 -0.00038 0.00018 1.92897 A28 1.88068 0.00005 -0.00012 0.00018 0.00006 1.88074 A29 1.88333 0.00000 -0.00005 0.00010 0.00005 1.88338 A30 1.88206 0.00002 -0.00006 0.00012 0.00006 1.88212 A31 1.90726 0.00048 0.00156 0.00024 0.00181 1.90907 A32 1.74661 0.00002 0.00179 -0.00149 0.00030 1.74691 A33 1.96881 0.00092 0.00215 -0.00081 0.00134 1.97014 D1 -0.96964 0.00003 -0.00327 0.00227 -0.00100 -0.97064 D2 1.13297 -0.00019 -0.00410 0.00104 -0.00306 1.12992 D3 -2.92894 0.00009 -0.00268 0.00211 -0.00056 -2.92950 D4 -3.08787 0.00004 -0.00322 0.00228 -0.00095 -3.08882 D5 -0.98526 -0.00017 -0.00405 0.00105 -0.00300 -0.98826 D6 1.23602 0.00011 -0.00263 0.00212 -0.00051 1.23551 D7 1.11270 0.00004 -0.00309 0.00206 -0.00102 1.11168 D8 -3.06787 -0.00018 -0.00391 0.00083 -0.00308 -3.07095 D9 -0.84659 0.00010 -0.00249 0.00191 -0.00059 -0.84718 D10 1.09960 -0.00006 -0.00462 0.00019 -0.00443 1.09518 D11 -1.09251 -0.00001 -0.00420 0.00023 -0.00397 -1.09648 D12 3.11923 0.00004 -0.00514 0.00096 -0.00418 3.11505 D13 -3.06165 -0.00010 -0.00501 -0.00096 -0.00597 -3.06762 D14 1.02942 -0.00005 -0.00459 -0.00092 -0.00551 1.02391 D15 -1.04203 0.00000 -0.00553 -0.00019 -0.00572 -1.04774 D16 -1.11970 0.00000 -0.00527 -0.00059 -0.00586 -1.12556 D17 2.97137 0.00006 -0.00485 -0.00055 -0.00540 2.96596 D18 0.89992 0.00010 -0.00579 0.00018 -0.00561 0.89432 D19 -1.14469 0.00017 0.00303 -0.00003 0.00300 -1.14170 D20 3.08909 0.00014 0.00346 0.00026 0.00372 3.09282 D21 1.07713 0.00018 0.00416 0.00044 0.00460 1.08173 D22 -0.39282 -0.00011 -0.00413 -0.00161 -0.00574 -0.39856 D23 -2.40576 -0.00015 -0.00383 -0.00214 -0.00597 -2.41173 D24 1.77172 -0.00017 -0.00406 -0.00173 -0.00579 1.76593 D25 -2.57556 0.00002 -0.00369 -0.00161 -0.00530 -2.58086 D26 1.69468 -0.00002 -0.00339 -0.00214 -0.00553 1.68915 D27 -0.41102 -0.00004 -0.00362 -0.00173 -0.00535 -0.41637 D28 1.70209 0.00006 -0.00312 -0.00193 -0.00505 1.69704 D29 -0.31086 0.00003 -0.00282 -0.00246 -0.00528 -0.31613 D30 -2.41656 0.00000 -0.00305 -0.00205 -0.00510 -2.42166 D31 -1.43353 -0.00016 -0.00240 -0.00092 -0.00332 -1.43685 D32 0.63250 -0.00005 -0.00273 -0.00041 -0.00314 0.62936 D33 2.69848 0.00001 -0.00308 -0.00035 -0.00343 2.69505 D34 1.06189 -0.00001 -0.00052 -0.00053 -0.00105 1.06084 D35 -1.03720 0.00001 -0.00013 -0.00076 -0.00089 -1.03810 D36 -3.13552 0.00001 -0.00025 -0.00070 -0.00095 -3.13648 D37 -3.06030 -0.00001 -0.00016 -0.00076 -0.00092 -3.06123 D38 1.12379 0.00001 0.00022 -0.00099 -0.00077 1.12302 D39 -0.97453 0.00001 0.00011 -0.00094 -0.00083 -0.97536 D40 -1.02573 -0.00004 -0.00082 -0.00032 -0.00115 -1.02687 D41 -3.12482 -0.00002 -0.00044 -0.00055 -0.00099 -3.12581 D42 1.06004 -0.00002 -0.00055 -0.00050 -0.00105 1.05899 D43 -1.69596 0.00032 0.00493 0.00595 0.01088 -1.68508 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.021160 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-6.634606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.109604 2.313384 -0.495256 2 6 0 0.094217 2.112383 -0.156546 3 1 0 0.064545 2.177317 0.929901 4 1 0 -0.561557 2.878089 -0.565943 5 6 0 -0.382550 0.749186 -0.632105 6 1 0 -0.296173 0.681085 -1.720085 7 6 0 0.429139 -0.395743 -0.019294 8 1 0 0.305423 -0.404733 1.063556 9 6 0 1.906585 -0.382164 -0.403681 10 1 0 2.045241 0.171437 -1.334468 11 1 0 2.198594 -1.411616 -0.612354 12 6 0 2.807916 0.182794 0.688765 13 1 0 2.734547 -0.415817 1.597200 14 1 0 2.544000 1.208348 0.944411 15 1 0 3.848229 0.176447 0.366613 16 8 0 -1.775026 0.580319 -0.445359 17 8 0 -2.067911 0.577420 0.947681 18 1 0 -2.091371 -0.376182 1.114126 19 8 0 -0.109958 -1.663454 -0.493786 20 8 0 -1.149192 -2.055309 0.181792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089099 0.000000 3 H 1.772494 1.088790 0.000000 4 H 1.765408 1.088094 1.766531 0.000000 5 C 2.166095 1.520451 2.163172 2.137439 0.000000 6 H 2.478068 2.155383 3.064515 2.495856 1.093526 7 C 2.833539 2.534109 2.766683 3.463853 1.531417 8 H 3.234929 2.805197 2.596703 3.766144 2.163354 9 C 2.812391 3.093302 3.423813 4.092346 2.563644 10 H 2.483472 2.993538 3.615810 3.835622 2.592543 11 H 3.882685 4.129738 4.451197 5.101191 3.366268 12 C 2.970788 3.435408 3.400346 4.493579 3.499224 13 H 3.803598 4.054475 3.781342 5.137442 4.005413 14 H 2.313274 2.833870 2.662106 3.835842 3.355730 15 H 3.579020 4.256073 4.317064 5.254973 4.384628 16 O 3.365575 2.434072 2.797456 2.601306 1.415054 17 O 3.897722 2.872320 2.665961 3.138986 2.316391 18 H 4.479968 3.547444 3.346978 3.969034 2.689952 19 O 4.159637 3.796362 4.099860 4.564510 2.431927 20 O 4.964477 4.362362 4.466312 5.024225 3.019165 6 7 8 9 10 6 H 0.000000 7 C 2.139702 0.000000 8 H 3.047880 1.089932 0.000000 9 C 2.777690 1.526691 2.171869 0.000000 10 H 2.427069 2.159435 3.018188 1.091816 0.000000 11 H 3.439524 2.124780 2.721504 1.090223 1.746717 12 C 3.960584 2.548457 2.597716 1.524800 2.162238 13 H 4.625239 2.815735 2.487075 2.165682 3.068336 14 H 3.929902 2.823910 2.761784 2.180224 2.552887 15 H 4.667445 3.488051 3.657182 2.162263 2.478804 16 O 1.955015 2.447973 2.752348 3.805571 3.943620 17 O 3.204181 2.849096 2.571141 4.306228 4.721339 18 H 3.517570 2.763692 2.397498 4.276380 4.838084 19 O 2.652422 1.457004 2.045051 2.390873 2.952703 20 O 3.439858 2.299071 2.370193 3.532700 4.178737 11 12 13 14 15 11 H 0.000000 12 C 2.146236 0.000000 13 H 2.482134 1.090400 0.000000 14 H 3.067089 1.089389 1.760783 0.000000 15 H 2.490305 1.089071 1.762217 1.760592 0.000000 16 O 4.448072 4.737892 5.049810 4.580378 5.695912 17 O 4.959137 4.898617 4.946919 4.654868 5.958115 18 H 4.738846 4.949384 4.850198 4.901653 6.011907 19 O 2.325273 3.649801 3.744333 4.166431 4.448907 20 O 3.500383 4.574367 4.446880 4.987255 5.476232 16 17 18 19 20 16 O 0.000000 17 O 1.423499 0.000000 18 H 1.856599 0.968303 0.000000 19 O 2.794514 3.306497 2.858049 0.000000 20 O 2.780561 2.891694 2.139256 1.299985 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 1.144431 2.286128 -0.523739 2 6 0 0.126205 2.106777 -0.181415 3 1 0 0.098786 2.187244 0.904051 4 1 0 -0.517176 2.877551 -0.600840 5 6 0 -0.373692 0.745250 -0.637614 6 1 0 -0.289631 0.660650 -1.724617 7 6 0 0.419492 -0.404436 -0.009665 8 1 0 0.296808 -0.396359 1.073310 9 6 0 1.896545 -0.420792 -0.395452 10 1 0 2.043393 0.117472 -1.333946 11 1 0 2.171158 -1.457757 -0.590070 12 6 0 2.808327 0.144161 0.688290 13 1 0 2.725985 -0.440501 1.605003 14 1 0 2.561788 1.177412 0.929907 15 1 0 3.848043 0.116026 0.365378 16 8 0 -1.768583 0.602200 -0.447367 17 8 0 -2.059977 0.623483 0.945826 18 1 0 -2.099123 -0.327198 1.125504 19 8 0 -0.141137 -1.669446 -0.466068 20 8 0 -1.186019 -2.034541 0.215758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680694 1.3553849 0.9440418 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 513.1601168342 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 = 513.1470785225 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000478 0.000398 -0.000348 Ang= 0.08 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) = -497.862921781 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0057 = 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 -0.000017920 -0.000006279 -0.000004462 2 6 -0.000024770 0.000008634 0.000034736 3 1 0.000004899 0.000018153 -0.000006135 4 1 0.000005905 -0.000010534 0.000016337 5 6 -0.000026991 0.000008563 -0.000000322 6 1 -0.000009250 -0.000008286 0.000002378 7 6 -0.000030019 -0.000027076 -0.000040469 8 1 -0.000012038 -0.000023822 -0.000015521 9 6 0.000002333 0.000021583 -0.000002910 10 1 0.000004318 -0.000008157 0.000006084 11 1 0.000006446 0.000022200 0.000014474 12 6 0.000028292 0.000028006 0.000003810 13 1 0.000001389 0.000006055 -0.000015807 14 1 0.000016582 -0.000021455 0.000001049 15 1 -0.000004945 0.000003154 0.000011693 16 8 0.000059288 0.000010023 -0.000101221 17 8 0.000037314 -0.000064832 0.000016593 18 1 0.000017689 0.000035897 0.000044345 19 8 0.000005131 0.000059056 0.000046144 20 8 -0.000063655 -0.000050883 -0.000010796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101221 RMS 0.000028316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188371 RMS 0.000034631 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 4 5 6 7 8 9 DE= -6.81D-06 DEPred=-6.63D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 7.1010D-01 8.2887D-02 Trust test= 1.03D+00 RLast= 2.76D-02 DXMaxT set to 4.22D-01 ITU= 1 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00252 0.00301 0.00378 0.00662 0.00809 Eigenvalues --- 0.01744 0.03379 0.03515 0.04195 0.04250 Eigenvalues --- 0.04691 0.04791 0.05393 0.05485 0.05552 Eigenvalues --- 0.05646 0.05776 0.07580 0.08278 0.08426 Eigenvalues --- 0.12398 0.15505 0.15990 0.16000 0.16000 Eigenvalues --- 0.16009 0.16128 0.16224 0.17307 0.19518 Eigenvalues --- 0.20089 0.21856 0.25376 0.27934 0.28838 Eigenvalues --- 0.29110 0.29588 0.30921 0.32879 0.33839 Eigenvalues --- 0.33999 0.34068 0.34124 0.34175 0.34252 Eigenvalues --- 0.34332 0.34422 0.34507 0.36021 0.37531 Eigenvalues --- 0.41067 0.45259 0.51378 0.58344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.21184148D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89180 0.06326 0.02549 0.01884 0.00061 Iteration 1 RMS(Cart)= 0.00135011 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 -0.00001 -0.00001 -0.00003 -0.00004 2.05806 R2 2.05752 -0.00001 0.00001 -0.00005 -0.00003 2.05748 R3 2.05620 -0.00002 0.00001 -0.00006 -0.00006 2.05614 R4 2.87324 0.00001 0.00009 -0.00007 0.00002 2.87325 R5 2.06646 0.00000 0.00002 -0.00005 -0.00002 2.06644 R6 2.89396 -0.00003 0.00004 -0.00007 -0.00002 2.89393 R7 2.67407 -0.00012 -0.00002 -0.00018 -0.00020 2.67386 R8 2.05967 -0.00001 0.00003 -0.00008 -0.00005 2.05962 R9 2.88503 0.00005 0.00012 -0.00001 0.00011 2.88514 R10 2.75334 0.00000 0.00002 -0.00008 -0.00006 2.75327 R11 2.06323 -0.00001 0.00000 -0.00004 -0.00004 2.06320 R12 2.06022 -0.00002 0.00001 -0.00008 -0.00007 2.06016 R13 2.88145 0.00003 0.00007 -0.00001 0.00006 2.88151 R14 2.06056 -0.00002 0.00001 -0.00007 -0.00005 2.06050 R15 2.05865 -0.00003 0.00002 -0.00010 -0.00009 2.05856 R16 2.05805 -0.00001 0.00001 -0.00004 -0.00003 2.05801 R17 2.69002 0.00005 -0.00005 0.00011 0.00006 2.69008 R18 1.82983 -0.00003 -0.00002 -0.00001 -0.00003 1.82980 R19 2.45662 0.00006 -0.00006 0.00012 0.00007 2.45668 A1 1.90152 0.00000 -0.00003 0.00005 0.00002 1.90154 A2 1.89125 0.00000 -0.00005 0.00003 -0.00002 1.89123 A3 1.93965 -0.00002 0.00011 -0.00028 -0.00017 1.93948 A4 1.89341 -0.00002 -0.00002 -0.00006 -0.00007 1.89334 A5 1.93588 0.00003 -0.00005 0.00031 0.00026 1.93614 A6 1.90103 0.00000 0.00003 -0.00005 -0.00002 1.90101 A7 1.92011 -0.00001 0.00005 0.00010 0.00015 1.92026 A8 1.95945 0.00005 0.00008 0.00001 0.00009 1.95954 A9 1.95442 0.00001 -0.00004 -0.00003 -0.00007 1.95435 A10 1.88568 0.00000 0.00005 0.00001 0.00006 1.88574 A11 1.77379 0.00002 -0.00004 0.00014 0.00011 1.77389 A12 1.96009 -0.00008 -0.00011 -0.00021 -0.00032 1.95978 A13 1.92151 0.00000 -0.00002 -0.00005 -0.00007 1.92144 A14 1.98835 0.00001 0.00008 -0.00002 0.00006 1.98841 A15 1.90082 -0.00003 -0.00005 0.00000 -0.00006 1.90076 A16 1.93913 0.00000 0.00000 -0.00004 -0.00004 1.93909 A17 1.84873 -0.00001 -0.00009 -0.00010 -0.00019 1.84854 A18 1.85857 0.00004 0.00007 0.00022 0.00029 1.85885 A19 1.91990 -0.00001 0.00002 0.00001 0.00003 1.91993 A20 1.87444 -0.00001 -0.00002 -0.00002 -0.00004 1.87440 A21 1.97682 0.00005 0.00005 0.00019 0.00025 1.97706 A22 1.85625 0.00001 -0.00006 0.00004 -0.00002 1.85623 A23 1.92607 -0.00002 -0.00001 -0.00002 -0.00003 1.92605 A24 1.90569 -0.00002 0.00000 -0.00022 -0.00021 1.90548 A25 1.93233 -0.00001 0.00001 -0.00008 -0.00008 1.93226 A26 1.95382 0.00002 -0.00001 0.00013 0.00013 1.95395 A27 1.92897 0.00001 0.00005 -0.00001 0.00004 1.92901 A28 1.88074 0.00000 -0.00003 0.00002 0.00000 1.88074 A29 1.88338 0.00000 -0.00002 -0.00004 -0.00006 1.88332 A30 1.88212 -0.00001 -0.00002 -0.00002 -0.00004 1.88208 A31 1.90907 -0.00019 0.00000 -0.00034 -0.00034 1.90873 A32 1.74691 0.00009 0.00022 0.00034 0.00056 1.74747 A33 1.97014 0.00012 0.00013 0.00030 0.00043 1.97058 D1 -0.97064 0.00000 -0.00034 0.00128 0.00094 -0.96970 D2 1.12992 0.00004 -0.00019 0.00137 0.00117 1.13109 D3 -2.92950 -0.00002 -0.00031 0.00106 0.00076 -2.92874 D4 -3.08882 0.00000 -0.00035 0.00120 0.00085 -3.08797 D5 -0.98826 0.00003 -0.00020 0.00129 0.00109 -0.98717 D6 1.23551 -0.00002 -0.00031 0.00098 0.00067 1.23618 D7 1.11168 0.00000 -0.00032 0.00112 0.00080 1.11247 D8 -3.07095 0.00003 -0.00017 0.00120 0.00103 -3.06991 D9 -0.84718 -0.00003 -0.00028 0.00090 0.00062 -0.84656 D10 1.09518 0.00000 -0.00046 0.00094 0.00048 1.09566 D11 -1.09648 0.00000 -0.00051 0.00105 0.00054 -1.09594 D12 3.11505 -0.00002 -0.00061 0.00079 0.00018 3.11524 D13 -3.06762 0.00003 -0.00031 0.00108 0.00077 -3.06685 D14 1.02391 0.00003 -0.00036 0.00119 0.00083 1.02474 D15 -1.04774 0.00000 -0.00046 0.00093 0.00047 -1.04728 D16 -1.12556 0.00001 -0.00039 0.00115 0.00077 -1.12480 D17 2.96596 0.00001 -0.00043 0.00126 0.00083 2.96679 D18 0.89432 -0.00002 -0.00054 0.00100 0.00047 0.89478 D19 -1.14170 0.00000 -0.00003 0.00025 0.00022 -1.14147 D20 3.09282 0.00000 -0.00005 0.00007 0.00002 3.09284 D21 1.08173 0.00002 -0.00004 0.00006 0.00003 1.08175 D22 -0.39856 0.00000 0.00016 -0.00218 -0.00202 -0.40058 D23 -2.41173 0.00000 0.00023 -0.00222 -0.00199 -2.41372 D24 1.76593 0.00001 0.00020 -0.00205 -0.00185 1.76408 D25 -2.58086 -0.00001 0.00012 -0.00207 -0.00194 -2.58281 D26 1.68915 0.00000 0.00019 -0.00210 -0.00191 1.68724 D27 -0.41637 0.00000 0.00017 -0.00194 -0.00177 -0.41814 D28 1.69704 -0.00001 0.00019 -0.00205 -0.00186 1.69518 D29 -0.31613 -0.00001 0.00026 -0.00209 -0.00183 -0.31796 D30 -2.42166 -0.00001 0.00023 -0.00192 -0.00169 -2.42335 D31 -1.43685 0.00003 0.00026 0.00133 0.00160 -1.43525 D32 0.62936 0.00001 0.00016 0.00122 0.00138 0.63074 D33 2.69505 0.00002 0.00015 0.00123 0.00138 2.69644 D34 1.06084 0.00000 0.00001 -0.00041 -0.00040 1.06045 D35 -1.03810 0.00000 0.00005 -0.00047 -0.00042 -1.03852 D36 -3.13648 -0.00001 0.00003 -0.00053 -0.00049 -3.13697 D37 -3.06123 0.00001 0.00008 -0.00027 -0.00019 -3.06142 D38 1.12302 0.00001 0.00011 -0.00033 -0.00022 1.12280 D39 -0.97536 0.00000 0.00010 -0.00038 -0.00028 -0.97564 D40 -1.02687 0.00000 0.00000 -0.00036 -0.00036 -1.02723 D41 -3.12581 -0.00001 0.00004 -0.00042 -0.00038 -3.12620 D42 1.05899 -0.00001 0.00002 -0.00048 -0.00045 1.05854 D43 -1.68508 0.00005 0.00034 0.00021 0.00055 -1.68453 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005504 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-3.000382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.109607 2.313259 -0.495877 2 6 0 0.094608 2.112066 -0.156191 3 1 0 0.066042 2.176604 0.930292 4 1 0 -0.561599 2.877908 -0.564557 5 6 0 -0.382447 0.749093 -0.632136 6 1 0 -0.296325 0.681196 -1.720137 7 6 0 0.428879 -0.396260 -0.019670 8 1 0 0.304687 -0.405804 1.063092 9 6 0 1.906566 -0.382629 -0.403354 10 1 0 2.045506 0.169745 -1.334804 11 1 0 2.199019 -1.412226 -0.610503 12 6 0 2.807478 0.183895 0.688670 13 1 0 2.733655 -0.413431 1.597879 14 1 0 2.543618 1.209796 0.942782 15 1 0 3.847933 0.176976 0.367047 16 8 0 -1.774778 0.580384 -0.444973 17 8 0 -2.066746 0.577355 0.948291 18 1 0 -2.089826 -0.376150 1.115260 19 8 0 -0.110458 -1.663583 -0.494823 20 8 0 -1.151117 -2.055002 0.178879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089077 0.000000 3 H 1.772473 1.088773 0.000000 4 H 1.765354 1.088065 1.766446 0.000000 5 C 2.165965 1.520460 2.163357 2.137409 0.000000 6 H 2.477718 2.155491 3.064691 2.496253 1.093514 7 C 2.834019 2.534181 2.766534 3.463832 1.531404 8 H 3.235983 2.805433 2.596810 3.765961 2.163271 9 C 2.812743 3.093184 3.422838 4.092546 2.563731 10 H 2.484826 2.994619 3.616133 3.837242 2.593133 11 H 3.883195 4.129840 4.450095 5.101802 3.366858 12 C 2.969868 3.433846 3.397756 4.492100 3.498513 13 H 3.802130 4.052095 3.777581 5.134954 4.004313 14 H 2.311658 2.831870 2.659560 3.833673 3.354768 15 H 3.578656 4.255091 4.314911 5.254227 4.384267 16 O 3.365281 2.433936 2.797836 2.600907 1.414948 17 O 3.897204 2.871701 2.665841 3.137949 2.316055 18 H 4.479403 3.546767 3.346421 3.968143 2.689742 19 O 4.159788 3.796346 4.099895 4.564376 2.431838 20 O 4.964663 4.362173 4.466832 5.023329 3.018534 6 7 8 9 10 6 H 0.000000 7 C 2.139725 0.000000 8 H 3.047811 1.089903 0.000000 9 C 2.778196 1.526748 2.171870 0.000000 10 H 2.427805 2.159496 3.018545 1.091796 0.000000 11 H 3.440995 2.124774 2.720717 1.090188 1.746657 12 C 3.960209 2.548736 2.598441 1.524831 2.162232 13 H 4.624740 2.815804 2.487155 2.165632 3.068269 14 H 3.928846 2.824509 2.763594 2.180306 2.552884 15 H 4.667489 3.488278 3.657691 2.162310 2.478930 16 O 1.955001 2.447615 2.751546 3.805446 3.943982 17 O 3.204010 2.848336 2.569723 4.305313 4.721153 18 H 3.517684 2.762670 2.395265 4.275206 4.837539 19 O 2.652156 1.456970 2.044860 2.391150 2.952091 20 O 3.438562 2.299398 2.370876 3.533448 4.178413 11 12 13 14 15 11 H 0.000000 12 C 2.146084 0.000000 13 H 2.482011 1.090371 0.000000 14 H 3.066993 1.089343 1.760720 0.000000 15 H 2.489998 1.089053 1.762142 1.760518 0.000000 16 O 4.448478 4.737026 5.048454 4.579363 5.695348 17 O 4.958328 4.896965 4.944439 4.653544 5.956641 18 H 4.737711 4.947648 4.847709 4.900386 6.010221 19 O 2.325994 3.650778 3.745833 4.167390 4.449645 20 O 3.501385 4.576354 4.449693 4.989341 5.477923 16 17 18 19 20 16 O 0.000000 17 O 1.423531 0.000000 18 H 1.857024 0.968288 0.000000 19 O 2.794250 3.306273 2.857927 0.000000 20 O 2.779102 2.891310 2.139282 1.300020 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 1.146795 2.284345 -0.526375 2 6 0 0.128812 2.106162 -0.182789 3 1 0 0.102699 2.187268 0.902645 4 1 0 -0.514267 2.877350 -0.601840 5 6 0 -0.372796 0.744935 -0.638034 6 1 0 -0.289196 0.659433 -1.724990 7 6 0 0.418925 -0.405382 -0.009427 8 1 0 0.295888 -0.396705 1.073474 9 6 0 1.896159 -0.423537 -0.394665 10 1 0 2.043705 0.112450 -1.334328 11 1 0 2.170145 -1.461093 -0.586809 12 6 0 2.808244 0.143083 0.687995 13 1 0 2.724985 -0.439325 1.606025 14 1 0 2.562838 1.177133 0.927125 15 1 0 3.848027 0.113025 0.365530 16 8 0 -1.767662 0.603638 -0.447079 17 8 0 -2.057960 0.626386 0.946351 18 1 0 -2.097665 -0.323986 1.127453 19 8 0 -0.143268 -1.669873 -0.465240 20 8 0 -1.189861 -2.032833 0.215169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9681669 1.3556354 0.9441798 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 513.1832929314 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 = 513.1702535882 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000035 0.000566 Ang= 0.07 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) = -497.862921706 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0057 = 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 -0.000006044 0.000006896 -0.000005952 2 6 -0.000000769 0.000007503 -0.000000744 3 1 0.000000276 -0.000000306 -0.000000835 4 1 -0.000007430 0.000001052 0.000002383 5 6 -0.000002650 0.000006279 0.000031375 6 1 0.000000908 0.000002628 -0.000003800 7 6 -0.000022539 -0.000014401 0.000007927 8 1 0.000009199 0.000000765 0.000013171 9 6 -0.000023853 -0.000012346 -0.000001776 10 1 -0.000007913 0.000001894 -0.000006214 11 1 0.000004843 -0.000006727 0.000003834 12 6 -0.000005525 0.000012484 0.000009984 13 1 0.000001981 -0.000002665 0.000003973 14 1 0.000011502 -0.000005413 0.000007088 15 1 -0.000000565 -0.000002375 -0.000005725 16 8 -0.000012101 -0.000018861 -0.000011822 17 8 -0.000001730 0.000016767 0.000026903 18 1 0.000007072 -0.000002135 -0.000042417 19 8 0.000049831 0.000002209 -0.000059122 20 8 0.000005507 0.000006753 0.000031766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059122 RMS 0.000015480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074686 RMS 0.000015455 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 4 5 6 7 8 9 10 DE= 7.49D-08 DEPred=-3.00D-07 R=-2.49D-01 Trust test=-2.49D-01 RLast= 7.19D-03 DXMaxT set to 2.11D-01 ITU= -1 1 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00221 0.00299 0.00412 0.00656 0.00908 Eigenvalues --- 0.01719 0.03415 0.03488 0.04204 0.04388 Eigenvalues --- 0.04783 0.04820 0.05396 0.05481 0.05542 Eigenvalues --- 0.05670 0.05768 0.07563 0.08345 0.08513 Eigenvalues --- 0.12387 0.15272 0.15977 0.15999 0.16000 Eigenvalues --- 0.16072 0.16137 0.16690 0.17895 0.19906 Eigenvalues --- 0.20839 0.21670 0.25047 0.28500 0.29104 Eigenvalues --- 0.29308 0.29639 0.32112 0.33185 0.33845 Eigenvalues --- 0.34010 0.34078 0.34134 0.34171 0.34247 Eigenvalues --- 0.34331 0.34451 0.34544 0.35552 0.37674 Eigenvalues --- 0.41856 0.44912 0.51322 0.58248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.10967235D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73035 0.29983 -0.01250 -0.02108 0.00341 Iteration 1 RMS(Cart)= 0.00058152 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00000 0.00001 -0.00001 0.00000 2.05806 R2 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05748 R3 2.05614 0.00000 0.00001 -0.00001 0.00000 2.05615 R4 2.87325 0.00001 -0.00003 0.00005 0.00002 2.87328 R5 2.06644 0.00000 0.00000 0.00001 0.00001 2.06645 R6 2.89393 0.00003 -0.00001 0.00009 0.00008 2.89402 R7 2.67386 0.00000 0.00006 -0.00011 -0.00005 2.67382 R8 2.05962 0.00001 0.00000 0.00001 0.00002 2.05964 R9 2.88514 -0.00002 -0.00005 0.00001 -0.00005 2.88509 R10 2.75327 -0.00002 0.00001 -0.00006 -0.00005 2.75323 R11 2.06320 0.00000 0.00001 0.00000 0.00000 2.06320 R12 2.06016 0.00001 0.00001 0.00000 0.00001 2.06017 R13 2.88151 0.00001 -0.00003 0.00008 0.00005 2.88156 R14 2.06050 0.00001 0.00001 -0.00001 0.00000 2.06051 R15 2.05856 -0.00001 0.00001 -0.00004 -0.00003 2.05853 R16 2.05801 0.00000 0.00001 -0.00001 0.00000 2.05801 R17 2.69008 -0.00002 0.00001 -0.00001 -0.00001 2.69008 R18 1.82980 -0.00001 0.00001 -0.00002 -0.00001 1.82979 R19 2.45668 0.00001 0.00000 0.00005 0.00005 2.45674 A1 1.90154 0.00000 0.00001 0.00002 0.00003 1.90157 A2 1.89123 0.00000 0.00002 -0.00004 -0.00002 1.89121 A3 1.93948 0.00000 0.00002 -0.00007 -0.00005 1.93943 A4 1.89334 0.00000 0.00002 -0.00005 -0.00003 1.89331 A5 1.93614 0.00000 -0.00006 0.00017 0.00011 1.93626 A6 1.90101 0.00000 0.00000 -0.00004 -0.00005 1.90096 A7 1.92026 -0.00001 -0.00005 0.00000 -0.00006 1.92021 A8 1.95954 0.00003 -0.00001 0.00016 0.00014 1.95968 A9 1.95435 -0.00001 0.00003 -0.00002 0.00001 1.95436 A10 1.88574 -0.00001 -0.00002 -0.00001 -0.00004 1.88570 A11 1.77389 0.00000 -0.00003 -0.00006 -0.00008 1.77381 A12 1.95978 0.00000 0.00008 -0.00008 0.00000 1.95977 A13 1.92144 0.00000 0.00003 0.00007 0.00010 1.92153 A14 1.98841 0.00002 0.00000 0.00004 0.00005 1.98846 A15 1.90076 0.00001 -0.00001 0.00005 0.00004 1.90081 A16 1.93909 -0.00001 0.00002 -0.00006 -0.00004 1.93905 A17 1.84854 0.00001 0.00006 -0.00002 0.00003 1.84857 A18 1.85885 -0.00004 -0.00010 -0.00009 -0.00019 1.85867 A19 1.91993 -0.00001 -0.00001 0.00000 -0.00001 1.91992 A20 1.87440 -0.00001 0.00001 -0.00008 -0.00008 1.87432 A21 1.97706 0.00002 -0.00007 0.00020 0.00013 1.97719 A22 1.85623 0.00001 0.00002 -0.00002 0.00000 1.85623 A23 1.92605 0.00000 0.00002 0.00006 0.00009 1.92613 A24 1.90548 -0.00001 0.00003 -0.00019 -0.00015 1.90532 A25 1.93226 0.00000 0.00002 -0.00004 -0.00002 1.93223 A26 1.95395 0.00002 -0.00002 0.00017 0.00015 1.95410 A27 1.92901 -0.00002 -0.00003 -0.00006 -0.00008 1.92893 A28 1.88074 -0.00001 0.00001 0.00000 0.00000 1.88074 A29 1.88332 0.00000 0.00002 -0.00005 -0.00004 1.88328 A30 1.88208 0.00000 0.00001 -0.00003 -0.00002 1.88207 A31 1.90873 0.00000 0.00009 -0.00023 -0.00014 1.90859 A32 1.74747 -0.00007 -0.00020 -0.00004 -0.00024 1.74723 A33 1.97058 -0.00007 -0.00016 0.00009 -0.00007 1.97051 D1 -0.96970 0.00000 -0.00017 0.00112 0.00094 -0.96876 D2 1.13109 0.00000 -0.00025 0.00120 0.00095 1.13205 D3 -2.92874 0.00002 -0.00013 0.00120 0.00107 -2.92767 D4 -3.08797 0.00000 -0.00015 0.00101 0.00086 -3.08711 D5 -0.98717 0.00000 -0.00023 0.00110 0.00087 -0.98630 D6 1.23618 0.00001 -0.00011 0.00110 0.00099 1.23717 D7 1.11247 0.00000 -0.00014 0.00100 0.00086 1.11333 D8 -3.06991 0.00000 -0.00022 0.00109 0.00086 -3.06905 D9 -0.84656 0.00001 -0.00010 0.00108 0.00098 -0.84558 D10 1.09566 0.00000 -0.00025 -0.00007 -0.00032 1.09534 D11 -1.09594 -0.00001 -0.00030 -0.00008 -0.00038 -1.09632 D12 3.11524 0.00002 -0.00017 -0.00003 -0.00020 3.11503 D13 -3.06685 0.00000 -0.00034 0.00001 -0.00032 -3.06718 D14 1.02474 -0.00001 -0.00039 0.00001 -0.00038 1.02435 D15 -1.04728 0.00001 -0.00026 0.00006 -0.00021 -1.04748 D16 -1.12480 -0.00001 -0.00034 -0.00010 -0.00045 -1.12524 D17 2.96679 -0.00002 -0.00039 -0.00011 -0.00051 2.96629 D18 0.89478 0.00001 -0.00027 -0.00006 -0.00033 0.89445 D19 -1.14147 -0.00002 -0.00013 -0.00010 -0.00024 -1.14171 D20 3.09284 0.00000 -0.00007 -0.00006 -0.00013 3.09271 D21 1.08175 0.00001 -0.00006 0.00002 -0.00004 1.08172 D22 -0.40058 0.00000 0.00061 -0.00069 -0.00008 -0.40066 D23 -2.41372 0.00000 0.00059 -0.00063 -0.00003 -2.41376 D24 1.76408 0.00001 0.00059 -0.00046 0.00013 1.76421 D25 -2.58281 -0.00001 0.00056 -0.00077 -0.00021 -2.58302 D26 1.68724 -0.00001 0.00054 -0.00071 -0.00017 1.68707 D27 -0.41814 0.00000 0.00053 -0.00054 -0.00001 -0.41815 D28 1.69518 0.00000 0.00054 -0.00066 -0.00012 1.69506 D29 -0.31796 0.00001 0.00051 -0.00059 -0.00008 -0.31804 D30 -2.42335 0.00002 0.00051 -0.00043 0.00008 -2.42326 D31 -1.43525 -0.00001 -0.00031 -0.00105 -0.00136 -1.43661 D32 0.63074 0.00000 -0.00026 -0.00095 -0.00120 0.62954 D33 2.69644 -0.00003 -0.00025 -0.00108 -0.00132 2.69511 D34 1.06045 0.00000 0.00007 -0.00032 -0.00025 1.06020 D35 -1.03852 0.00000 0.00007 -0.00041 -0.00034 -1.03885 D36 -3.13697 -0.00001 0.00009 -0.00045 -0.00036 -3.13732 D37 -3.06142 0.00000 0.00003 -0.00012 -0.00009 -3.06151 D38 1.12280 0.00000 0.00003 -0.00021 -0.00018 1.12262 D39 -0.97564 0.00000 0.00005 -0.00025 -0.00020 -0.97585 D40 -1.02723 0.00000 0.00009 -0.00021 -0.00013 -1.02736 D41 -3.12620 0.00000 0.00008 -0.00030 -0.00022 -3.12642 D42 1.05854 0.00000 0.00010 -0.00034 -0.00024 1.05830 D43 -1.68453 0.00000 0.00047 0.00002 0.00049 -1.68405 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-9.085384D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.109007 2.314105 -0.496329 2 6 0 0.094300 2.112407 -0.156068 3 1 0 0.066325 2.176747 0.930438 4 1 0 -0.562464 2.878056 -0.563901 5 6 0 -0.382443 0.749358 -0.632147 6 1 0 -0.296023 0.681541 -1.720133 7 6 0 0.428793 -0.396063 -0.019576 8 1 0 0.304656 -0.405603 1.063202 9 6 0 1.906454 -0.382705 -0.403274 10 1 0 2.045451 0.169480 -1.334829 11 1 0 2.198676 -1.412405 -0.610260 12 6 0 2.807660 0.183616 0.688646 13 1 0 2.733614 -0.413560 1.597938 14 1 0 2.544417 1.209683 0.942660 15 1 0 3.848087 0.176077 0.366944 16 8 0 -1.774799 0.580502 -0.445488 17 8 0 -2.067038 0.577191 0.947715 18 1 0 -2.089574 -0.376377 1.114370 19 8 0 -0.110510 -1.663371 -0.494727 20 8 0 -1.150288 -2.055485 0.179986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089077 0.000000 3 H 1.772489 1.088769 0.000000 4 H 1.765339 1.088065 1.766426 0.000000 5 C 2.165941 1.520473 2.163447 2.137387 0.000000 6 H 2.477311 2.155465 3.064713 2.496506 1.093517 7 C 2.834606 2.534351 2.766452 3.463919 1.531449 8 H 3.236653 2.805574 2.596720 3.765870 2.163388 9 C 2.813781 3.093638 3.422814 4.093155 2.563785 10 H 2.485845 2.995235 3.616282 3.838220 2.593200 11 H 3.884229 4.130253 4.450021 5.102363 3.366879 12 C 2.971291 3.434545 3.397934 4.492953 3.498759 13 H 3.803348 4.052533 3.777523 5.135408 4.004431 14 H 2.313188 2.832876 2.660133 3.834829 3.355358 15 H 3.580358 4.256035 4.315313 5.255486 4.384543 16 O 3.365160 2.433933 2.798376 2.600487 1.414924 17 O 3.897357 2.871691 2.666480 3.137309 2.315916 18 H 4.479281 3.546458 3.346665 3.967366 2.689219 19 O 4.160233 3.796464 4.099863 4.564385 2.431891 20 O 4.965393 4.362712 4.467114 5.023817 3.019319 6 7 8 9 10 6 H 0.000000 7 C 2.139739 0.000000 8 H 3.047893 1.089912 0.000000 9 C 2.778064 1.526723 2.171826 0.000000 10 H 2.427584 2.159470 3.018549 1.091799 0.000000 11 H 3.440923 2.124699 2.720558 1.090193 1.746666 12 C 3.960176 2.548846 2.598557 1.524855 2.162318 13 H 4.624666 2.815822 2.487135 2.165640 3.068327 14 H 3.929058 2.824922 2.764093 2.180421 2.553027 15 H 4.667444 3.488311 3.657736 2.162271 2.479027 16 O 1.954919 2.447631 2.751850 3.805413 3.943878 17 O 3.203872 2.848166 2.569855 4.305253 4.721102 18 H 3.517161 2.761955 2.394955 4.274520 4.836834 19 O 2.652291 1.456945 2.044869 2.390944 2.951827 20 O 3.439699 2.299348 2.370452 3.532995 4.178263 11 12 13 14 15 11 H 0.000000 12 C 2.145997 0.000000 13 H 2.481932 1.090373 0.000000 14 H 3.066992 1.089327 1.760711 0.000000 15 H 2.489731 1.089053 1.762121 1.760495 0.000000 16 O 4.448296 4.737374 5.048716 4.580224 5.695652 17 O 4.958034 4.897418 4.944758 4.654631 5.957088 18 H 4.736749 4.947498 4.847511 4.900913 6.009964 19 O 2.325655 3.650678 3.745706 4.167632 4.449330 20 O 3.500514 4.575769 4.448730 4.989372 5.477095 16 17 18 19 20 16 O 0.000000 17 O 1.423527 0.000000 18 H 1.856840 0.968283 0.000000 19 O 2.794145 3.305867 2.856964 0.000000 20 O 2.780226 2.891509 2.138864 1.300049 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 1.145401 2.285751 -0.526157 2 6 0 0.127785 2.106616 -0.181981 3 1 0 0.102305 2.187129 0.903508 4 1 0 -0.516136 2.877561 -0.600186 5 6 0 -0.373098 0.745297 -0.637795 6 1 0 -0.289245 0.660272 -1.724773 7 6 0 0.418952 -0.405041 -0.009533 8 1 0 0.296041 -0.396775 1.073395 9 6 0 1.896135 -0.422852 -0.394886 10 1 0 2.043494 0.113317 -1.334478 11 1 0 2.170216 -1.460348 -0.587243 12 6 0 2.808398 0.143484 0.687805 13 1 0 2.725172 -0.439112 1.605721 14 1 0 2.563289 1.177525 0.927207 15 1 0 3.848130 0.113259 0.365188 16 8 0 -1.767933 0.603321 -0.447296 17 8 0 -2.058419 0.625217 0.946106 18 1 0 -2.097257 -0.325308 1.126569 19 8 0 -0.142823 -1.669545 -0.465742 20 8 0 -1.188380 -2.033780 0.215632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678839 1.3556651 0.9441093 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 513.1738815468 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 = 513.1608428150 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000021 -0.000190 Ang= -0.03 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) = -497.862921854 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0057 = 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 0.000004016 0.000004073 0.000002544 2 6 0.000011651 -0.000008034 0.000001459 3 1 -0.000000610 -0.000003699 0.000001947 4 1 -0.000006171 -0.000000826 -0.000001296 5 6 -0.000002061 -0.000004510 -0.000003313 6 1 0.000009143 0.000003709 -0.000004609 7 6 0.000001334 0.000011692 0.000008905 8 1 0.000001814 0.000001935 0.000001727 9 6 0.000005422 0.000001009 0.000002689 10 1 -0.000000734 0.000006152 -0.000000782 11 1 0.000003066 -0.000002244 -0.000002443 12 6 -0.000007560 0.000003429 -0.000002069 13 1 0.000000007 -0.000002057 0.000003284 14 1 -0.000003378 0.000007709 0.000001193 15 1 0.000000700 0.000000611 -0.000004377 16 8 -0.000002414 -0.000017619 -0.000006925 17 8 -0.000013693 -0.000004546 0.000024041 18 1 -0.000008232 -0.000005256 0.000002155 19 8 -0.000003580 -0.000014548 -0.000019175 20 8 0.000011279 0.000023019 -0.000004956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024041 RMS 0.000007620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048323 RMS 0.000009947 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 4 5 6 7 8 9 10 11 DE= -1.49D-07 DEPred=-9.09D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 3.91D-03 DXMaxT set to 2.11D-01 ITU= 0 -1 1 0 1 0 0 0 -1 1 0 Eigenvalues --- 0.00177 0.00297 0.00430 0.00651 0.01070 Eigenvalues --- 0.01812 0.03373 0.03530 0.04210 0.04383 Eigenvalues --- 0.04785 0.04863 0.05383 0.05446 0.05530 Eigenvalues --- 0.05765 0.05936 0.07566 0.08349 0.08506 Eigenvalues --- 0.12409 0.15291 0.15988 0.16000 0.16059 Eigenvalues --- 0.16123 0.16126 0.16614 0.17738 0.19985 Eigenvalues --- 0.21153 0.21606 0.25751 0.28661 0.28856 Eigenvalues --- 0.29611 0.31406 0.32939 0.33694 0.33835 Eigenvalues --- 0.33991 0.34076 0.34129 0.34167 0.34250 Eigenvalues --- 0.34332 0.34485 0.34893 0.35538 0.37810 Eigenvalues --- 0.42955 0.47007 0.51142 0.59299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.60094204D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68484 0.24538 0.08386 -0.00288 -0.01120 Iteration 1 RMS(Cart)= 0.00030800 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00001 0.00000 0.00001 0.00001 2.05807 R2 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R3 2.05615 0.00000 0.00000 0.00001 0.00001 2.05616 R4 2.87328 0.00000 -0.00002 0.00003 0.00001 2.87328 R5 2.06645 0.00001 0.00000 0.00002 0.00001 2.06646 R6 2.89402 -0.00002 -0.00003 0.00000 -0.00003 2.89399 R7 2.67382 0.00003 0.00003 0.00001 0.00004 2.67386 R8 2.05964 0.00000 0.00000 0.00001 0.00001 2.05965 R9 2.88509 0.00000 -0.00001 0.00000 -0.00001 2.88507 R10 2.75323 0.00000 0.00001 -0.00003 -0.00002 2.75321 R11 2.06320 0.00000 0.00000 0.00001 0.00001 2.06321 R12 2.06017 0.00000 0.00000 0.00001 0.00001 2.06018 R13 2.88156 -0.00001 -0.00003 0.00003 0.00000 2.88156 R14 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R15 2.05853 0.00001 0.00001 0.00000 0.00001 2.05854 R16 2.05801 0.00000 0.00000 0.00001 0.00001 2.05802 R17 2.69008 0.00003 0.00001 0.00005 0.00005 2.69013 R18 1.82979 0.00000 0.00001 -0.00001 0.00000 1.82979 R19 2.45674 -0.00002 -0.00001 0.00001 0.00000 2.45674 A1 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A2 1.89121 0.00000 0.00002 -0.00002 0.00000 1.89121 A3 1.93943 0.00001 0.00001 0.00000 0.00001 1.93944 A4 1.89331 0.00000 0.00002 -0.00001 0.00001 1.89332 A5 1.93626 0.00000 -0.00005 0.00006 0.00002 1.93628 A6 1.90096 -0.00001 0.00001 -0.00004 -0.00003 1.90093 A7 1.92021 0.00000 0.00000 -0.00005 -0.00005 1.92016 A8 1.95968 -0.00001 -0.00005 0.00005 -0.00001 1.95968 A9 1.95436 0.00002 0.00001 0.00006 0.00008 1.95443 A10 1.88570 0.00000 0.00001 -0.00005 -0.00004 1.88566 A11 1.77381 0.00000 0.00002 0.00001 0.00003 1.77384 A12 1.95977 0.00000 0.00002 -0.00003 -0.00002 1.95976 A13 1.92153 0.00000 -0.00002 0.00001 -0.00001 1.92153 A14 1.98846 0.00000 -0.00002 0.00003 0.00002 1.98848 A15 1.90081 -0.00002 -0.00002 -0.00007 -0.00009 1.90072 A16 1.93905 0.00000 0.00002 -0.00001 0.00002 1.93907 A17 1.84857 0.00001 0.00001 0.00005 0.00006 1.84864 A18 1.85867 0.00001 0.00003 -0.00003 0.00000 1.85867 A19 1.91992 0.00000 0.00000 -0.00001 -0.00002 1.91991 A20 1.87432 0.00000 0.00003 -0.00002 0.00001 1.87433 A21 1.97719 -0.00001 -0.00006 0.00007 0.00000 1.97720 A22 1.85623 0.00000 0.00001 0.00000 0.00001 1.85624 A23 1.92613 0.00000 -0.00002 0.00001 -0.00001 1.92612 A24 1.90532 0.00000 0.00005 -0.00005 0.00000 1.90533 A25 1.93223 0.00000 0.00001 -0.00001 0.00000 1.93224 A26 1.95410 0.00000 -0.00005 0.00008 0.00003 1.95413 A27 1.92893 -0.00001 0.00001 -0.00006 -0.00005 1.92888 A28 1.88074 0.00000 0.00000 0.00001 0.00001 1.88075 A29 1.88328 0.00000 0.00002 -0.00002 0.00000 1.88328 A30 1.88207 0.00000 0.00001 -0.00001 0.00000 1.88207 A31 1.90859 0.00005 0.00005 0.00002 0.00008 1.90867 A32 1.74723 0.00001 0.00000 -0.00001 -0.00001 1.74721 A33 1.97051 -0.00005 -0.00005 -0.00007 -0.00012 1.97038 D1 -0.96876 0.00000 -0.00029 0.00058 0.00029 -0.96847 D2 1.13205 0.00000 -0.00031 0.00051 0.00020 1.13225 D3 -2.92767 0.00000 -0.00033 0.00056 0.00024 -2.92743 D4 -3.08711 0.00000 -0.00026 0.00053 0.00027 -3.08684 D5 -0.98630 0.00000 -0.00028 0.00047 0.00018 -0.98612 D6 1.23717 0.00000 -0.00030 0.00052 0.00022 1.23739 D7 1.11333 0.00000 -0.00026 0.00053 0.00027 1.11360 D8 -3.06905 0.00000 -0.00028 0.00047 0.00018 -3.06887 D9 -0.84558 0.00000 -0.00030 0.00052 0.00022 -0.84536 D10 1.09534 0.00001 0.00009 0.00011 0.00020 1.09554 D11 -1.09632 0.00001 0.00009 0.00008 0.00017 -1.09615 D12 3.11503 0.00000 0.00008 0.00014 0.00022 3.11525 D13 -3.06718 0.00000 0.00006 0.00004 0.00010 -3.06708 D14 1.02435 0.00000 0.00006 0.00001 0.00007 1.02442 D15 -1.04748 -0.00001 0.00005 0.00007 0.00012 -1.04736 D16 -1.12524 0.00000 0.00010 0.00001 0.00011 -1.12513 D17 2.96629 0.00000 0.00010 -0.00002 0.00008 2.96637 D18 0.89445 -0.00001 0.00010 0.00004 0.00013 0.89459 D19 -1.14171 0.00000 0.00001 0.00012 0.00012 -1.14158 D20 3.09271 0.00000 -0.00001 0.00014 0.00013 3.09284 D21 1.08172 0.00000 -0.00004 0.00021 0.00017 1.08188 D22 -0.40066 0.00000 0.00023 -0.00062 -0.00039 -0.40104 D23 -2.41376 0.00000 0.00020 -0.00060 -0.00040 -2.41416 D24 1.76421 0.00000 0.00016 -0.00056 -0.00041 1.76380 D25 -2.58302 0.00000 0.00025 -0.00066 -0.00041 -2.58342 D26 1.68707 0.00000 0.00022 -0.00064 -0.00042 1.68665 D27 -0.41815 0.00000 0.00018 -0.00060 -0.00043 -0.41858 D28 1.69506 -0.00001 0.00021 -0.00070 -0.00049 1.69457 D29 -0.31804 -0.00001 0.00018 -0.00068 -0.00050 -0.31854 D30 -2.42326 -0.00001 0.00014 -0.00065 -0.00051 -2.42377 D31 -1.43661 0.00001 0.00037 -0.00003 0.00034 -1.43626 D32 0.62954 0.00000 0.00034 -0.00002 0.00032 0.62987 D33 2.69511 0.00001 0.00039 -0.00002 0.00037 2.69549 D34 1.06020 0.00000 0.00010 -0.00017 -0.00007 1.06013 D35 -1.03885 0.00000 0.00012 -0.00023 -0.00011 -1.03896 D36 -3.13732 0.00000 0.00013 -0.00023 -0.00010 -3.13742 D37 -3.06151 0.00000 0.00003 -0.00013 -0.00009 -3.06160 D38 1.12262 0.00000 0.00006 -0.00019 -0.00013 1.12249 D39 -0.97585 0.00000 0.00007 -0.00019 -0.00012 -0.97597 D40 -1.02736 0.00000 0.00007 -0.00015 -0.00008 -1.02744 D41 -3.12642 0.00000 0.00009 -0.00021 -0.00012 -3.12653 D42 1.05830 0.00000 0.00010 -0.00021 -0.00011 1.05819 D43 -1.68405 -0.00001 -0.00003 -0.00028 -0.00032 -1.68436 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.027518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5314 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4149 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4569 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4235 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.952 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3584 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1209 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4787 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9394 -DE/DX = 0.0 ! ! A6 A(4,2,5) 108.9171 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0198 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2816 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9764 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.0426 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6318 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.2868 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.0958 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.9302 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.9081 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0995 -DE/DX = 0.0 ! ! A17 A(8,7,19) 105.9155 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.4938 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.0036 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3907 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.2848 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3541 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3592 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.167 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.7089 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9614 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5194 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7585 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9041 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8345 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3542 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.1087 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.9018 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.5058 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.8614 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -167.743 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.8782 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.5109 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.8847 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.7891 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.8436 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -48.448 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.7583 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.8144 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 178.4783 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.7364 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.6909 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -60.0164 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -64.4717 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 169.9557 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 51.2483 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.415 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.1992 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.9778 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -22.9559 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -138.2981 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 101.0817 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -147.9959 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 96.6619 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -23.9583 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 97.1195 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -18.2226 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -138.8428 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -82.3114 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 36.07 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 154.4186 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.7451 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.5219 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.7554 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -175.4115 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 64.3214 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -55.912 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -58.8635 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.1305 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.636 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -96.4888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.109007 2.314105 -0.496329 2 6 0 0.094300 2.112407 -0.156068 3 1 0 0.066325 2.176747 0.930438 4 1 0 -0.562464 2.878056 -0.563901 5 6 0 -0.382443 0.749358 -0.632147 6 1 0 -0.296023 0.681541 -1.720133 7 6 0 0.428793 -0.396063 -0.019576 8 1 0 0.304656 -0.405603 1.063202 9 6 0 1.906454 -0.382705 -0.403274 10 1 0 2.045451 0.169480 -1.334829 11 1 0 2.198676 -1.412405 -0.610260 12 6 0 2.807660 0.183616 0.688646 13 1 0 2.733614 -0.413560 1.597938 14 1 0 2.544417 1.209683 0.942660 15 1 0 3.848087 0.176077 0.366944 16 8 0 -1.774799 0.580502 -0.445488 17 8 0 -2.067038 0.577191 0.947715 18 1 0 -2.089574 -0.376377 1.114370 19 8 0 -0.110510 -1.663371 -0.494727 20 8 0 -1.150288 -2.055485 0.179986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089077 0.000000 3 H 1.772489 1.088769 0.000000 4 H 1.765339 1.088065 1.766426 0.000000 5 C 2.165941 1.520473 2.163447 2.137387 0.000000 6 H 2.477311 2.155465 3.064713 2.496506 1.093517 7 C 2.834606 2.534351 2.766452 3.463919 1.531449 8 H 3.236653 2.805574 2.596720 3.765870 2.163388 9 C 2.813781 3.093638 3.422814 4.093155 2.563785 10 H 2.485845 2.995235 3.616282 3.838220 2.593200 11 H 3.884229 4.130253 4.450021 5.102363 3.366879 12 C 2.971291 3.434545 3.397934 4.492953 3.498759 13 H 3.803348 4.052533 3.777523 5.135408 4.004431 14 H 2.313188 2.832876 2.660133 3.834829 3.355358 15 H 3.580358 4.256035 4.315313 5.255486 4.384543 16 O 3.365160 2.433933 2.798376 2.600487 1.414924 17 O 3.897357 2.871691 2.666480 3.137309 2.315916 18 H 4.479281 3.546458 3.346665 3.967366 2.689219 19 O 4.160233 3.796464 4.099863 4.564385 2.431891 20 O 4.965393 4.362712 4.467114 5.023817 3.019319 6 7 8 9 10 6 H 0.000000 7 C 2.139739 0.000000 8 H 3.047893 1.089912 0.000000 9 C 2.778064 1.526723 2.171826 0.000000 10 H 2.427584 2.159470 3.018549 1.091799 0.000000 11 H 3.440923 2.124699 2.720558 1.090193 1.746666 12 C 3.960176 2.548846 2.598557 1.524855 2.162318 13 H 4.624666 2.815822 2.487135 2.165640 3.068327 14 H 3.929058 2.824922 2.764093 2.180421 2.553027 15 H 4.667444 3.488311 3.657736 2.162271 2.479027 16 O 1.954919 2.447631 2.751850 3.805413 3.943878 17 O 3.203872 2.848166 2.569855 4.305253 4.721102 18 H 3.517161 2.761955 2.394955 4.274520 4.836834 19 O 2.652291 1.456945 2.044869 2.390944 2.951827 20 O 3.439699 2.299348 2.370452 3.532995 4.178263 11 12 13 14 15 11 H 0.000000 12 C 2.145997 0.000000 13 H 2.481932 1.090373 0.000000 14 H 3.066992 1.089327 1.760711 0.000000 15 H 2.489731 1.089053 1.762121 1.760495 0.000000 16 O 4.448296 4.737374 5.048716 4.580224 5.695652 17 O 4.958034 4.897418 4.944758 4.654631 5.957088 18 H 4.736749 4.947498 4.847511 4.900913 6.009964 19 O 2.325655 3.650678 3.745706 4.167632 4.449330 20 O 3.500514 4.575769 4.448730 4.989372 5.477095 16 17 18 19 20 16 O 0.000000 17 O 1.423527 0.000000 18 H 1.856840 0.968283 0.000000 19 O 2.794145 3.305867 2.856964 0.000000 20 O 2.780226 2.891509 2.138864 1.300049 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 1.145401 2.285751 -0.526157 2 6 0 0.127785 2.106616 -0.181981 3 1 0 0.102305 2.187129 0.903508 4 1 0 -0.516136 2.877561 -0.600186 5 6 0 -0.373098 0.745297 -0.637795 6 1 0 -0.289245 0.660272 -1.724773 7 6 0 0.418952 -0.405041 -0.009533 8 1 0 0.296041 -0.396775 1.073395 9 6 0 1.896135 -0.422852 -0.394886 10 1 0 2.043494 0.113317 -1.334478 11 1 0 2.170216 -1.460348 -0.587243 12 6 0 2.808398 0.143484 0.687805 13 1 0 2.725172 -0.439112 1.605721 14 1 0 2.563289 1.177525 0.927207 15 1 0 3.848130 0.113259 0.365188 16 8 0 -1.767933 0.603321 -0.447296 17 8 0 -2.058419 0.625217 0.946106 18 1 0 -2.097257 -0.325308 1.126569 19 8 0 -0.142823 -1.669545 -0.465742 20 8 0 -1.188380 -2.033780 0.215632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678839 1.3556651 0.9441093 ********************************************************************** 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 -- -19.38324 -19.33347 -19.31553 -19.30448 -10.36428 Alpha occ. eigenvalues -- -10.36004 -10.31014 -10.29463 -10.28954 -1.31897 Alpha occ. eigenvalues -- -1.23815 -1.02911 -0.99583 -0.90261 -0.85979 Alpha occ. eigenvalues -- -0.79326 -0.73451 -0.70439 -0.64175 -0.62825 Alpha occ. eigenvalues -- -0.60830 -0.58970 -0.57686 -0.55951 -0.54168 Alpha occ. eigenvalues -- -0.50854 -0.50358 -0.49306 -0.48970 -0.47327 Alpha occ. eigenvalues -- -0.45537 -0.44911 -0.43517 -0.38767 -0.38486 Alpha occ. eigenvalues -- -0.37464 -0.35474 Alpha virt. eigenvalues -- 0.02601 0.03460 0.03678 0.04238 0.05383 Alpha virt. eigenvalues -- 0.05508 0.05887 0.06011 0.06607 0.08289 Alpha virt. eigenvalues -- 0.08653 0.09827 0.10155 0.10856 0.10967 Alpha virt. eigenvalues -- 0.11344 0.11531 0.12026 0.12676 0.12902 Alpha virt. eigenvalues -- 0.13418 0.13848 0.14242 0.14980 0.15122 Alpha virt. eigenvalues -- 0.15411 0.15601 0.16155 0.16521 0.17202 Alpha virt. eigenvalues -- 0.18096 0.18616 0.19110 0.20052 0.20495 Alpha virt. eigenvalues -- 0.20630 0.21233 0.22047 0.22503 0.22837 Alpha virt. eigenvalues -- 0.23935 0.24611 0.24942 0.25458 0.25863 Alpha virt. eigenvalues -- 0.26125 0.26692 0.27128 0.27475 0.27929 Alpha virt. eigenvalues -- 0.28286 0.28800 0.29163 0.29791 0.30160 Alpha virt. eigenvalues -- 0.30473 0.31267 0.32075 0.32507 0.33042 Alpha virt. eigenvalues -- 0.33491 0.33715 0.34655 0.34706 0.35167 Alpha virt. eigenvalues -- 0.35744 0.36537 0.36701 0.37456 0.37688 Alpha virt. eigenvalues -- 0.37924 0.38648 0.38933 0.39423 0.39727 Alpha virt. eigenvalues -- 0.39878 0.40528 0.41257 0.42439 0.42847 Alpha virt. eigenvalues -- 0.43645 0.43855 0.44446 0.44852 0.45274 Alpha virt. eigenvalues -- 0.45789 0.46187 0.46568 0.47034 0.47378 Alpha virt. eigenvalues -- 0.47895 0.49033 0.49421 0.50368 0.50835 Alpha virt. eigenvalues -- 0.51168 0.51947 0.52709 0.52847 0.53010 Alpha virt. eigenvalues -- 0.54577 0.54900 0.55576 0.55759 0.56112 Alpha virt. eigenvalues -- 0.56472 0.56630 0.56939 0.57635 0.58396 Alpha virt. eigenvalues -- 0.59007 0.59376 0.59923 0.60655 0.61344 Alpha virt. eigenvalues -- 0.62053 0.62255 0.62798 0.63812 0.65058 Alpha virt. eigenvalues -- 0.66533 0.67259 0.67638 0.67852 0.68429 Alpha virt. eigenvalues -- 0.69674 0.70361 0.70720 0.72269 0.72622 Alpha virt. eigenvalues -- 0.74207 0.74509 0.74925 0.76092 0.77214 Alpha virt. eigenvalues -- 0.77970 0.78366 0.79204 0.79600 0.80177 Alpha virt. eigenvalues -- 0.81292 0.81531 0.82134 0.82941 0.83334 Alpha virt. eigenvalues -- 0.83575 0.84239 0.84322 0.84399 0.86024 Alpha virt. eigenvalues -- 0.86480 0.87050 0.87273 0.88310 0.89267 Alpha virt. eigenvalues -- 0.89658 0.90264 0.90970 0.91529 0.92405 Alpha virt. eigenvalues -- 0.93145 0.93347 0.94353 0.95319 0.95567 Alpha virt. eigenvalues -- 0.95819 0.96449 0.96673 0.97443 0.98735 Alpha virt. eigenvalues -- 0.99119 1.00189 1.00723 1.01789 1.02472 Alpha virt. eigenvalues -- 1.03048 1.03339 1.03703 1.05169 1.05377 Alpha virt. eigenvalues -- 1.06498 1.07067 1.07548 1.08125 1.08608 Alpha virt. eigenvalues -- 1.09153 1.09827 1.10636 1.11176 1.12006 Alpha virt. eigenvalues -- 1.13020 1.13771 1.14694 1.15113 1.15274 Alpha virt. eigenvalues -- 1.16904 1.17502 1.18308 1.18491 1.18802 Alpha virt. eigenvalues -- 1.20093 1.21053 1.21503 1.22398 1.23830 Alpha virt. eigenvalues -- 1.24408 1.25135 1.25595 1.26342 1.27719 Alpha virt. eigenvalues -- 1.28039 1.28750 1.29529 1.30544 1.31192 Alpha virt. eigenvalues -- 1.31574 1.32139 1.33380 1.33613 1.34314 Alpha virt. eigenvalues -- 1.35585 1.36107 1.36938 1.38242 1.39897 Alpha virt. eigenvalues -- 1.40432 1.40702 1.41221 1.42251 1.42913 Alpha virt. eigenvalues -- 1.44435 1.44940 1.45519 1.46646 1.47894 Alpha virt. eigenvalues -- 1.48245 1.49256 1.49652 1.50030 1.51315 Alpha virt. eigenvalues -- 1.53014 1.53868 1.54601 1.55072 1.55535 Alpha virt. eigenvalues -- 1.55717 1.56631 1.57665 1.58383 1.58763 Alpha virt. eigenvalues -- 1.59507 1.60681 1.61340 1.61628 1.62183 Alpha virt. eigenvalues -- 1.63728 1.63938 1.64672 1.65231 1.66121 Alpha virt. eigenvalues -- 1.66257 1.67338 1.68263 1.68675 1.69582 Alpha virt. eigenvalues -- 1.71547 1.72017 1.72227 1.72745 1.73728 Alpha virt. eigenvalues -- 1.74279 1.74740 1.76011 1.76499 1.76895 Alpha virt. eigenvalues -- 1.77828 1.78570 1.79714 1.80211 1.80866 Alpha virt. eigenvalues -- 1.82881 1.82963 1.83804 1.84901 1.86022 Alpha virt. eigenvalues -- 1.86437 1.86907 1.88180 1.89845 1.91031 Alpha virt. eigenvalues -- 1.92871 1.93699 1.94457 1.95294 1.95616 Alpha virt. eigenvalues -- 1.96324 1.97098 1.98496 1.99631 2.00657 Alpha virt. eigenvalues -- 2.00923 2.01959 2.03394 2.04265 2.05795 Alpha virt. eigenvalues -- 2.06096 2.07506 2.08959 2.09968 2.11012 Alpha virt. eigenvalues -- 2.11612 2.11963 2.13884 2.15240 2.15824 Alpha virt. eigenvalues -- 2.16826 2.17908 2.19387 2.19605 2.20921 Alpha virt. eigenvalues -- 2.21583 2.23631 2.24316 2.25029 2.26030 Alpha virt. eigenvalues -- 2.26872 2.27406 2.28790 2.29166 2.30039 Alpha virt. eigenvalues -- 2.30418 2.31749 2.32678 2.34773 2.36165 Alpha virt. eigenvalues -- 2.37065 2.38172 2.40490 2.41367 2.42102 Alpha virt. eigenvalues -- 2.43918 2.44994 2.46758 2.48294 2.50086 Alpha virt. eigenvalues -- 2.51910 2.52517 2.54679 2.56399 2.57988 Alpha virt. eigenvalues -- 2.59442 2.61134 2.63619 2.65891 2.66904 Alpha virt. eigenvalues -- 2.67711 2.69115 2.72458 2.75437 2.75848 Alpha virt. eigenvalues -- 2.78158 2.79313 2.81310 2.83268 2.84305 Alpha virt. eigenvalues -- 2.85505 2.87835 2.88482 2.91430 2.93560 Alpha virt. eigenvalues -- 2.94221 2.95640 2.98844 3.00868 3.02776 Alpha virt. eigenvalues -- 3.05383 3.06843 3.08938 3.10814 3.11296 Alpha virt. eigenvalues -- 3.12004 3.14750 3.16551 3.17655 3.19196 Alpha virt. eigenvalues -- 3.21065 3.23340 3.25665 3.27051 3.28431 Alpha virt. eigenvalues -- 3.31123 3.32785 3.34140 3.36131 3.36347 Alpha virt. eigenvalues -- 3.36569 3.39953 3.41273 3.41957 3.43899 Alpha virt. eigenvalues -- 3.44029 3.45719 3.46473 3.48874 3.49683 Alpha virt. eigenvalues -- 3.50522 3.50903 3.52228 3.53010 3.55186 Alpha virt. eigenvalues -- 3.55707 3.56652 3.56928 3.59161 3.61214 Alpha virt. eigenvalues -- 3.62252 3.63481 3.64146 3.67017 3.68616 Alpha virt. eigenvalues -- 3.69875 3.70437 3.71475 3.72226 3.74225 Alpha virt. eigenvalues -- 3.74709 3.75307 3.78788 3.79304 3.80047 Alpha virt. eigenvalues -- 3.81041 3.82921 3.84526 3.86334 3.87831 Alpha virt. eigenvalues -- 3.88665 3.90248 3.91300 3.91854 3.94315 Alpha virt. eigenvalues -- 3.96294 3.97845 3.97958 3.99242 4.00395 Alpha virt. eigenvalues -- 4.01686 4.03900 4.05400 4.05789 4.07225 Alpha virt. eigenvalues -- 4.08008 4.09135 4.10037 4.11390 4.13064 Alpha virt. eigenvalues -- 4.15749 4.16059 4.16813 4.18083 4.18636 Alpha virt. eigenvalues -- 4.20369 4.23225 4.24201 4.25727 4.28171 Alpha virt. eigenvalues -- 4.28941 4.30357 4.32501 4.35098 4.36678 Alpha virt. eigenvalues -- 4.37828 4.40314 4.41975 4.43276 4.44081 Alpha virt. eigenvalues -- 4.45577 4.46045 4.47362 4.47794 4.48407 Alpha virt. eigenvalues -- 4.51927 4.53606 4.54500 4.56314 4.59049 Alpha virt. eigenvalues -- 4.60559 4.62004 4.62948 4.65441 4.66782 Alpha virt. eigenvalues -- 4.67750 4.68037 4.68619 4.70646 4.71023 Alpha virt. eigenvalues -- 4.73962 4.75739 4.77655 4.77965 4.80780 Alpha virt. eigenvalues -- 4.81347 4.85058 4.85703 4.87689 4.90738 Alpha virt. eigenvalues -- 4.91381 4.93168 4.94801 4.95215 4.97315 Alpha virt. eigenvalues -- 4.98424 4.99269 5.01812 5.02112 5.04665 Alpha virt. eigenvalues -- 5.06065 5.07750 5.09050 5.10677 5.11639 Alpha virt. eigenvalues -- 5.14779 5.15708 5.16437 5.18727 5.19689 Alpha virt. eigenvalues -- 5.20547 5.23328 5.25765 5.26802 5.28607 Alpha virt. eigenvalues -- 5.30352 5.30441 5.34101 5.36060 5.36718 Alpha virt. eigenvalues -- 5.39537 5.40755 5.41976 5.42523 5.48109 Alpha virt. eigenvalues -- 5.51311 5.53694 5.55515 5.57671 5.61786 Alpha virt. eigenvalues -- 5.62051 5.65253 5.67789 5.72362 5.73612 Alpha virt. eigenvalues -- 5.76587 5.79029 5.82544 5.87584 5.89173 Alpha virt. eigenvalues -- 5.92729 5.94704 5.95505 5.96503 5.98680 Alpha virt. eigenvalues -- 6.00272 6.03047 6.05966 6.11293 6.12842 Alpha virt. eigenvalues -- 6.17262 6.20501 6.26199 6.26673 6.29921 Alpha virt. eigenvalues -- 6.33442 6.38072 6.39646 6.44405 6.45310 Alpha virt. eigenvalues -- 6.48223 6.50623 6.52954 6.53878 6.54700 Alpha virt. eigenvalues -- 6.57707 6.60430 6.63227 6.64777 6.65646 Alpha virt. eigenvalues -- 6.68633 6.69502 6.71251 6.73320 6.78494 Alpha virt. eigenvalues -- 6.81192 6.82042 6.86037 6.92597 6.94819 Alpha virt. eigenvalues -- 6.96167 6.98609 7.00823 7.02789 7.04215 Alpha virt. eigenvalues -- 7.06377 7.11591 7.14047 7.15922 7.19203 Alpha virt. eigenvalues -- 7.24242 7.25910 7.29390 7.33017 7.42215 Alpha virt. eigenvalues -- 7.44089 7.47144 7.51215 7.67588 7.74309 Alpha virt. eigenvalues -- 7.80905 7.87433 7.94452 8.24768 8.37469 Alpha virt. eigenvalues -- 8.40142 13.68530 15.30941 15.38124 15.56912 Alpha virt. eigenvalues -- 17.28679 17.56568 17.99827 18.60539 19.29750 Beta occ. eigenvalues -- -19.37411 -19.31687 -19.31537 -19.30450 -10.36460 Beta occ. eigenvalues -- -10.35974 -10.31007 -10.29464 -10.28946 -1.29086 Beta occ. eigenvalues -- -1.23756 -1.02524 -0.97383 -0.89043 -0.85920 Beta occ. eigenvalues -- -0.78546 -0.73332 -0.70147 -0.63347 -0.61271 Beta occ. eigenvalues -- -0.59520 -0.58459 -0.56626 -0.54279 -0.52373 Beta occ. eigenvalues -- -0.50447 -0.49677 -0.49141 -0.48495 -0.46428 Beta occ. eigenvalues -- -0.45194 -0.44779 -0.42786 -0.38374 -0.36563 Beta occ. eigenvalues -- -0.35871 Beta virt. eigenvalues -- -0.04157 0.02603 0.03486 0.03682 0.04268 Beta virt. eigenvalues -- 0.05404 0.05514 0.05910 0.06042 0.06624 Beta virt. eigenvalues -- 0.08378 0.08673 0.09864 0.10189 0.10908 Beta virt. eigenvalues -- 0.10982 0.11367 0.11590 0.12053 0.12720 Beta virt. eigenvalues -- 0.12980 0.13461 0.13992 0.14259 0.15046 Beta virt. eigenvalues -- 0.15162 0.15486 0.15654 0.16282 0.16640 Beta virt. eigenvalues -- 0.17309 0.18172 0.18640 0.19161 0.20166 Beta virt. eigenvalues -- 0.20523 0.20655 0.21571 0.22155 0.22669 Beta virt. eigenvalues -- 0.22902 0.24001 0.24712 0.25242 0.25541 Beta virt. eigenvalues -- 0.26115 0.26287 0.26761 0.27181 0.27550 Beta virt. eigenvalues -- 0.27968 0.28345 0.29095 0.29195 0.29850 Beta virt. eigenvalues -- 0.30216 0.30634 0.31305 0.32096 0.32515 Beta virt. eigenvalues -- 0.33129 0.33497 0.33791 0.34725 0.34745 Beta virt. eigenvalues -- 0.35202 0.35824 0.36537 0.36734 0.37524 Beta virt. eigenvalues -- 0.37690 0.37967 0.38696 0.38939 0.39455 Beta virt. eigenvalues -- 0.39778 0.39904 0.40546 0.41257 0.42491 Beta virt. eigenvalues -- 0.42879 0.43655 0.43921 0.44526 0.44870 Beta virt. eigenvalues -- 0.45304 0.45822 0.46217 0.46629 0.47075 Beta virt. eigenvalues -- 0.47407 0.47949 0.49083 0.49457 0.50388 Beta virt. eigenvalues -- 0.50856 0.51197 0.51973 0.52728 0.52886 Beta virt. eigenvalues -- 0.53014 0.54613 0.54906 0.55586 0.55798 Beta virt. eigenvalues -- 0.56125 0.56505 0.56677 0.57042 0.57642 Beta virt. eigenvalues -- 0.58426 0.59047 0.59421 0.59947 0.60712 Beta virt. eigenvalues -- 0.61382 0.62203 0.62380 0.62810 0.63852 Beta virt. eigenvalues -- 0.65079 0.66571 0.67361 0.67646 0.67896 Beta virt. eigenvalues -- 0.68554 0.69732 0.70489 0.70797 0.72332 Beta virt. eigenvalues -- 0.72756 0.74328 0.74576 0.75105 0.76304 Beta virt. eigenvalues -- 0.77257 0.78089 0.78612 0.79285 0.79677 Beta virt. eigenvalues -- 0.80200 0.81325 0.81618 0.82237 0.83111 Beta virt. eigenvalues -- 0.83429 0.83608 0.84290 0.84360 0.84479 Beta virt. eigenvalues -- 0.86075 0.86542 0.87132 0.87339 0.88356 Beta virt. eigenvalues -- 0.89302 0.89704 0.90301 0.91030 0.91547 Beta virt. eigenvalues -- 0.92450 0.93208 0.93388 0.94400 0.95343 Beta virt. eigenvalues -- 0.95668 0.95882 0.96502 0.96829 0.97470 Beta virt. eigenvalues -- 0.98829 0.99184 1.00256 1.00815 1.01809 Beta virt. eigenvalues -- 1.02612 1.03117 1.03396 1.03745 1.05196 Beta virt. eigenvalues -- 1.05477 1.06612 1.07204 1.07637 1.08146 Beta virt. eigenvalues -- 1.08663 1.09248 1.09844 1.10685 1.11195 Beta virt. eigenvalues -- 1.12054 1.13141 1.13825 1.14799 1.15246 Beta virt. eigenvalues -- 1.15296 1.16936 1.17537 1.18358 1.18587 Beta virt. eigenvalues -- 1.18836 1.20196 1.21109 1.21561 1.22439 Beta virt. eigenvalues -- 1.23856 1.24421 1.25152 1.25617 1.26395 Beta virt. eigenvalues -- 1.27791 1.28111 1.28806 1.29569 1.30569 Beta virt. eigenvalues -- 1.31339 1.31600 1.32157 1.33411 1.33656 Beta virt. eigenvalues -- 1.34516 1.35619 1.36258 1.37030 1.38283 Beta virt. eigenvalues -- 1.39947 1.40487 1.40890 1.41324 1.42313 Beta virt. eigenvalues -- 1.42974 1.44555 1.45200 1.45655 1.46694 Beta virt. eigenvalues -- 1.48049 1.48395 1.49387 1.49685 1.50138 Beta virt. eigenvalues -- 1.51359 1.53143 1.53982 1.54660 1.55161 Beta virt. eigenvalues -- 1.55598 1.55834 1.56677 1.57742 1.58418 Beta virt. eigenvalues -- 1.58842 1.59602 1.60731 1.61399 1.61739 Beta virt. eigenvalues -- 1.62286 1.63818 1.63967 1.64802 1.65274 Beta virt. eigenvalues -- 1.66171 1.66285 1.67378 1.68363 1.68749 Beta virt. eigenvalues -- 1.69680 1.71697 1.72071 1.72281 1.72808 Beta virt. eigenvalues -- 1.73803 1.74340 1.74839 1.76099 1.76578 Beta virt. eigenvalues -- 1.76926 1.77914 1.78640 1.79799 1.80346 Beta virt. eigenvalues -- 1.80938 1.82956 1.83033 1.83901 1.84975 Beta virt. eigenvalues -- 1.86146 1.86491 1.86991 1.88321 1.89944 Beta virt. eigenvalues -- 1.91106 1.92989 1.93775 1.94572 1.95397 Beta virt. eigenvalues -- 1.95714 1.96395 1.97192 1.98550 1.99761 Beta virt. eigenvalues -- 2.00817 2.01140 2.02113 2.03551 2.04357 Beta virt. eigenvalues -- 2.06050 2.06448 2.07590 2.09364 2.10098 Beta virt. eigenvalues -- 2.11135 2.12061 2.12222 2.14121 2.15679 Beta virt. eigenvalues -- 2.16127 2.17379 2.18066 2.19505 2.19845 Beta virt. eigenvalues -- 2.21410 2.22026 2.23802 2.24559 2.25423 Beta virt. eigenvalues -- 2.26247 2.26971 2.27603 2.29105 2.29642 Beta virt. eigenvalues -- 2.30189 2.30677 2.31918 2.33218 2.34906 Beta virt. eigenvalues -- 2.36287 2.37840 2.38442 2.40699 2.41678 Beta virt. eigenvalues -- 2.42376 2.44153 2.45157 2.47024 2.48606 Beta virt. eigenvalues -- 2.50255 2.52250 2.52997 2.54854 2.56626 Beta virt. eigenvalues -- 2.58169 2.59668 2.61469 2.63881 2.66064 Beta virt. eigenvalues -- 2.67145 2.67897 2.69329 2.72670 2.75712 Beta virt. eigenvalues -- 2.76103 2.78383 2.79643 2.81505 2.83549 Beta virt. eigenvalues -- 2.84562 2.85866 2.88067 2.88771 2.91555 Beta virt. eigenvalues -- 2.93776 2.94635 2.95952 2.98964 3.01020 Beta virt. eigenvalues -- 3.02984 3.05575 3.07193 3.09231 3.11068 Beta virt. eigenvalues -- 3.11581 3.12211 3.15150 3.16649 3.17812 Beta virt. eigenvalues -- 3.19265 3.21091 3.23529 3.25889 3.27166 Beta virt. eigenvalues -- 3.28779 3.31444 3.33016 3.34377 3.36238 Beta virt. eigenvalues -- 3.36576 3.36768 3.40218 3.41414 3.42201 Beta virt. eigenvalues -- 3.44084 3.44127 3.45844 3.46539 3.48976 Beta virt. eigenvalues -- 3.49786 3.50669 3.50930 3.52334 3.53239 Beta virt. eigenvalues -- 3.55251 3.55748 3.56705 3.56953 3.59289 Beta virt. eigenvalues -- 3.61305 3.62317 3.63562 3.64206 3.67045 Beta virt. eigenvalues -- 3.68698 3.69943 3.70554 3.71508 3.72300 Beta virt. eigenvalues -- 3.74272 3.74742 3.75376 3.78853 3.79390 Beta virt. eigenvalues -- 3.80081 3.81064 3.82963 3.84618 3.86386 Beta virt. eigenvalues -- 3.87874 3.88712 3.90336 3.91412 3.91941 Beta virt. eigenvalues -- 3.94388 3.96343 3.97945 3.98003 3.99330 Beta virt. eigenvalues -- 4.00447 4.01750 4.03971 4.05441 4.05864 Beta virt. eigenvalues -- 4.07277 4.08146 4.09337 4.10103 4.11475 Beta virt. eigenvalues -- 4.13117 4.15844 4.16144 4.16986 4.18207 Beta virt. eigenvalues -- 4.18665 4.20474 4.23281 4.24275 4.25927 Beta virt. eigenvalues -- 4.28314 4.28987 4.30431 4.32687 4.35437 Beta virt. eigenvalues -- 4.36775 4.38343 4.40486 4.42042 4.43978 Beta virt. eigenvalues -- 4.44198 4.45624 4.46343 4.47546 4.48392 Beta virt. eigenvalues -- 4.48983 4.52831 4.53745 4.55224 4.56540 Beta virt. eigenvalues -- 4.59242 4.60585 4.62036 4.63120 4.65536 Beta virt. eigenvalues -- 4.66840 4.67788 4.68238 4.68712 4.70814 Beta virt. eigenvalues -- 4.71228 4.74147 4.75828 4.77791 4.78252 Beta virt. eigenvalues -- 4.80844 4.82214 4.85200 4.86167 4.88002 Beta virt. eigenvalues -- 4.90906 4.91423 4.93386 4.95261 4.95455 Beta virt. eigenvalues -- 4.97482 4.98467 4.99367 5.01913 5.02177 Beta virt. eigenvalues -- 5.04706 5.06131 5.07920 5.09154 5.10761 Beta virt. eigenvalues -- 5.11678 5.14882 5.15766 5.16517 5.18779 Beta virt. eigenvalues -- 5.19793 5.20644 5.23349 5.25853 5.26826 Beta virt. eigenvalues -- 5.28699 5.30436 5.30492 5.34186 5.36108 Beta virt. eigenvalues -- 5.36811 5.39575 5.40797 5.42020 5.42587 Beta virt. eigenvalues -- 5.48177 5.51343 5.53756 5.55559 5.57729 Beta virt. eigenvalues -- 5.61923 5.62111 5.65337 5.67853 5.72439 Beta virt. eigenvalues -- 5.73906 5.76674 5.79108 5.83140 5.87961 Beta virt. eigenvalues -- 5.89718 5.93118 5.95290 5.95922 5.97210 Beta virt. eigenvalues -- 5.99194 6.00756 6.03136 6.06299 6.11497 Beta virt. eigenvalues -- 6.13303 6.17616 6.22098 6.27713 6.28698 Beta virt. eigenvalues -- 6.30509 6.34273 6.39095 6.41867 6.45436 Beta virt. eigenvalues -- 6.46472 6.49685 6.51320 6.53258 6.54606 Beta virt. eigenvalues -- 6.55784 6.57838 6.60855 6.64456 6.66156 Beta virt. eigenvalues -- 6.66804 6.68734 6.70186 6.71717 6.74665 Beta virt. eigenvalues -- 6.80319 6.82713 6.84968 6.90077 6.93498 Beta virt. eigenvalues -- 6.95465 6.97286 6.99816 7.01337 7.04540 Beta virt. eigenvalues -- 7.05766 7.07875 7.11870 7.14555 7.17430 Beta virt. eigenvalues -- 7.21479 7.25648 7.26908 7.31777 7.33408 Beta virt. eigenvalues -- 7.43812 7.44722 7.48563 7.52420 7.67675 Beta virt. eigenvalues -- 7.74371 7.81014 7.88324 7.95722 8.24820 Beta virt. eigenvalues -- 8.38059 8.40537 13.71340 15.31499 15.38968 Beta virt. eigenvalues -- 15.56962 17.28709 17.56602 17.99832 18.60559 Beta virt. eigenvalues -- 19.29752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417470 0.291547 -0.010192 -0.038464 0.022470 0.013371 2 C 0.291547 6.150271 0.345703 0.548219 -0.350661 -0.172432 3 H -0.010192 0.345703 0.504068 -0.077070 -0.002385 0.034955 4 H -0.038464 0.548219 -0.077070 0.545958 -0.112155 -0.098170 5 C 0.022470 -0.350661 -0.002385 -0.112155 6.381148 0.428311 6 H 0.013371 -0.172432 0.034955 -0.098170 0.428311 0.797073 7 C -0.051177 0.129430 -0.009626 0.026807 -0.205281 -0.144757 8 H 0.006783 -0.041478 -0.062232 0.009354 -0.161019 -0.041291 9 C 0.026816 0.022443 -0.010200 0.007627 -0.129445 -0.092941 10 H 0.004184 -0.001664 -0.007191 0.004127 -0.037277 -0.064937 11 H 0.004879 0.017866 0.000607 0.001731 -0.052413 -0.017699 12 C -0.011447 -0.009605 -0.003498 0.003457 -0.013999 -0.006411 13 H -0.002438 -0.000801 0.002917 -0.000249 0.009082 0.001673 14 H -0.003549 0.001948 -0.008216 0.003339 0.015044 -0.002320 15 H -0.002139 -0.003635 0.000053 -0.000317 0.007301 0.002337 16 O -0.002618 0.094100 0.007668 0.004201 -0.417292 -0.033315 17 O 0.010406 0.004064 0.016346 -0.002507 -0.082610 -0.003681 18 H -0.001084 0.005422 0.002192 -0.000081 0.042683 0.005816 19 O 0.003453 0.010883 0.005334 -0.003935 0.104031 0.080946 20 O -0.000763 -0.006333 -0.002988 0.001804 0.038083 -0.014060 7 8 9 10 11 12 1 H -0.051177 0.006783 0.026816 0.004184 0.004879 -0.011447 2 C 0.129430 -0.041478 0.022443 -0.001664 0.017866 -0.009605 3 H -0.009626 -0.062232 -0.010200 -0.007191 0.000607 -0.003498 4 H 0.026807 0.009354 0.007627 0.004127 0.001731 0.003457 5 C -0.205281 -0.161019 -0.129445 -0.037277 -0.052413 -0.013999 6 H -0.144757 -0.041291 -0.092941 -0.064937 -0.017699 -0.006411 7 C 6.393078 0.285175 -0.400443 -0.081604 -0.183133 0.019019 8 H 0.285175 0.741871 -0.067734 0.017935 -0.037391 0.013394 9 C -0.400443 -0.067734 6.123189 0.485433 0.523427 -0.040105 10 H -0.081604 0.017935 0.485433 0.506073 -0.021978 -0.003192 11 H -0.183133 -0.037391 0.523427 -0.021978 0.625377 -0.093502 12 C 0.019019 0.013394 -0.040105 -0.003192 -0.093502 5.873079 13 H 0.005077 -0.015229 0.013216 -0.000847 -0.014775 0.404636 14 H -0.029580 0.003305 0.028734 0.011623 0.003469 0.317810 15 H 0.017857 0.002424 -0.064097 -0.023275 -0.024628 0.462371 16 O 0.084937 0.045741 0.007645 0.000572 0.000361 0.000578 17 O -0.007386 -0.048788 0.001510 -0.001996 -0.000128 0.005307 18 H -0.001598 -0.009092 -0.004861 -0.001014 -0.000403 -0.001951 19 O -0.371071 -0.077348 0.071789 -0.007791 0.087987 0.007755 20 O -0.141365 0.053941 -0.003242 0.003540 -0.011366 0.002251 13 14 15 16 17 18 1 H -0.002438 -0.003549 -0.002139 -0.002618 0.010406 -0.001084 2 C -0.000801 0.001948 -0.003635 0.094100 0.004064 0.005422 3 H 0.002917 -0.008216 0.000053 0.007668 0.016346 0.002192 4 H -0.000249 0.003339 -0.000317 0.004201 -0.002507 -0.000081 5 C 0.009082 0.015044 0.007301 -0.417292 -0.082610 0.042683 6 H 0.001673 -0.002320 0.002337 -0.033315 -0.003681 0.005816 7 C 0.005077 -0.029580 0.017857 0.084937 -0.007386 -0.001598 8 H -0.015229 0.003305 0.002424 0.045741 -0.048788 -0.009092 9 C 0.013216 0.028734 -0.064097 0.007645 0.001510 -0.004861 10 H -0.000847 0.011623 -0.023275 0.000572 -0.001996 -0.001014 11 H -0.014775 0.003469 -0.024628 0.000361 -0.000128 -0.000403 12 C 0.404636 0.317810 0.462371 0.000578 0.005307 -0.001951 13 H 0.378501 -0.001232 0.021677 -0.000223 0.000095 0.000090 14 H -0.001232 0.358987 -0.023269 -0.000366 -0.000385 -0.000688 15 H 0.021677 -0.023269 0.413611 -0.000190 0.000518 0.000052 16 O -0.000223 -0.000366 -0.000190 8.914869 -0.202556 0.020269 17 O 0.000095 -0.000385 0.000518 -0.202556 8.537728 0.165985 18 H 0.000090 -0.000688 0.000052 0.020269 0.165985 0.547980 19 O -0.002129 0.001199 -0.003461 -0.024064 0.011339 -0.001972 20 O -0.002517 0.000589 -0.000083 -0.008579 -0.000320 -0.012342 19 20 1 H 0.003453 -0.000763 2 C 0.010883 -0.006333 3 H 0.005334 -0.002988 4 H -0.003935 0.001804 5 C 0.104031 0.038083 6 H 0.080946 -0.014060 7 C -0.371071 -0.141365 8 H -0.077348 0.053941 9 C 0.071789 -0.003242 10 H -0.007791 0.003540 11 H 0.087987 -0.011366 12 C 0.007755 0.002251 13 H -0.002129 -0.002517 14 H 0.001199 0.000589 15 H -0.003461 -0.000083 16 O -0.024064 -0.008579 17 O 0.011339 -0.000320 18 H -0.001972 -0.012342 19 O 8.702990 -0.266803 20 O -0.266803 8.750076 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003019 -0.003277 0.003805 -0.006407 -0.003629 0.007340 2 C -0.003277 -0.003070 -0.000850 -0.002194 0.032099 0.001636 3 H 0.003805 -0.000850 0.006741 -0.008810 -0.009373 0.006770 4 H -0.006407 -0.002194 -0.008810 0.021215 0.016170 -0.016853 5 C -0.003629 0.032099 -0.009373 0.016170 -0.037279 -0.062694 6 H 0.007340 0.001636 0.006770 -0.016853 -0.062694 0.080816 7 C 0.002369 -0.004610 0.003146 -0.004024 0.038365 -0.008359 8 H 0.001178 -0.006756 0.002174 -0.001423 0.024755 0.010429 9 C -0.001640 -0.004034 -0.001644 0.000770 0.006316 -0.016090 10 H -0.000825 -0.002709 -0.000209 0.000711 0.014120 -0.004223 11 H -0.001109 -0.001838 -0.000583 0.000365 0.005790 -0.005319 12 C -0.000740 -0.000318 -0.000747 0.000725 0.001840 -0.002507 13 H -0.000523 -0.001000 -0.000389 0.000160 0.001519 -0.000728 14 H 0.000056 0.000965 0.000017 0.000274 -0.000482 -0.000014 15 H -0.000148 0.000405 -0.000202 0.000099 -0.001618 -0.000573 16 O -0.000626 -0.000094 -0.001434 0.002926 0.002090 -0.001519 17 O 0.000308 0.000346 0.000790 -0.001262 -0.005463 0.003140 18 H 0.000048 0.000579 -0.000096 0.000155 -0.000499 -0.000750 19 O 0.000480 0.000996 0.000598 -0.001179 -0.024639 0.027977 20 O -0.000323 0.000287 -0.000423 0.000821 0.005199 -0.012326 7 8 9 10 11 12 1 H 0.002369 0.001178 -0.001640 -0.000825 -0.001109 -0.000740 2 C -0.004610 -0.006756 -0.004034 -0.002709 -0.001838 -0.000318 3 H 0.003146 0.002174 -0.001644 -0.000209 -0.000583 -0.000747 4 H -0.004024 -0.001423 0.000770 0.000711 0.000365 0.000725 5 C 0.038365 0.024755 0.006316 0.014120 0.005790 0.001840 6 H -0.008359 0.010429 -0.016090 -0.004223 -0.005319 -0.002507 7 C 0.082548 0.032997 -0.078273 0.000272 -0.032642 -0.014016 8 H 0.032997 0.008022 -0.033990 -0.006163 -0.007400 -0.003167 9 C -0.078273 -0.033990 0.075021 0.005018 0.018822 0.007197 10 H 0.000272 -0.006163 0.005018 -0.007421 -0.002185 0.001367 11 H -0.032642 -0.007400 0.018822 -0.002185 0.008383 0.008130 12 C -0.014016 -0.003167 0.007197 0.001367 0.008130 0.000137 13 H -0.014352 -0.004913 0.007871 0.000791 0.004007 -0.000045 14 H 0.006104 0.001766 -0.003406 0.000117 -0.002424 -0.000532 15 H -0.005749 -0.000006 0.003628 0.002107 0.004040 0.000151 16 O -0.004818 -0.000811 0.000873 -0.000082 0.000098 0.000130 17 O 0.001893 0.001294 -0.000958 -0.000126 -0.000183 -0.000111 18 H 0.000390 0.000663 0.000226 0.000020 0.000098 0.000031 19 O -0.050448 -0.019277 0.031359 -0.000328 0.007020 0.002551 20 O 0.028701 0.004622 -0.010268 -0.000211 -0.001571 -0.000635 13 14 15 16 17 18 1 H -0.000523 0.000056 -0.000148 -0.000626 0.000308 0.000048 2 C -0.001000 0.000965 0.000405 -0.000094 0.000346 0.000579 3 H -0.000389 0.000017 -0.000202 -0.001434 0.000790 -0.000096 4 H 0.000160 0.000274 0.000099 0.002926 -0.001262 0.000155 5 C 0.001519 -0.000482 -0.001618 0.002090 -0.005463 -0.000499 6 H -0.000728 -0.000014 -0.000573 -0.001519 0.003140 -0.000750 7 C -0.014352 0.006104 -0.005749 -0.004818 0.001893 0.000390 8 H -0.004913 0.001766 -0.000006 -0.000811 0.001294 0.000663 9 C 0.007871 -0.003406 0.003628 0.000873 -0.000958 0.000226 10 H 0.000791 0.000117 0.002107 -0.000082 -0.000126 0.000020 11 H 0.004007 -0.002424 0.004040 0.000098 -0.000183 0.000098 12 C -0.000045 -0.000532 0.000151 0.000130 -0.000111 0.000031 13 H 0.007440 -0.003542 0.001461 0.000119 -0.000095 -0.000056 14 H -0.003542 0.003293 -0.001479 -0.000049 0.000003 0.000054 15 H 0.001461 -0.001479 -0.003075 0.000024 -0.000007 -0.000020 16 O 0.000119 -0.000049 0.000024 0.008456 -0.000413 -0.000118 17 O -0.000095 0.000003 -0.000007 -0.000413 0.000755 -0.000734 18 H -0.000056 0.000054 -0.000020 -0.000118 -0.000734 0.000349 19 O 0.002609 -0.000492 0.000862 0.003046 0.001439 -0.001163 20 O -0.000678 0.000029 0.000061 -0.002496 -0.002686 -0.000250 19 20 1 H 0.000480 -0.000323 2 C 0.000996 0.000287 3 H 0.000598 -0.000423 4 H -0.001179 0.000821 5 C -0.024639 0.005199 6 H 0.027977 -0.012326 7 C -0.050448 0.028701 8 H -0.019277 0.004622 9 C 0.031359 -0.010268 10 H -0.000328 -0.000211 11 H 0.007020 -0.001571 12 C 0.002551 -0.000635 13 H 0.002609 -0.000678 14 H -0.000492 0.000029 15 H 0.000862 0.000061 16 O 0.003046 -0.002496 17 O 0.001439 -0.002686 18 H -0.001163 -0.000250 19 O 0.483469 -0.162908 20 O -0.162908 0.843596 Mulliken charges and spin densities: 1 2 1 H 0.322494 -0.000644 2 C -1.035286 0.006562 3 H 0.273755 -0.000717 4 H 0.176324 0.002239 5 C 0.516386 0.002587 6 H 0.327533 0.006152 7 C 0.665642 -0.020505 8 H 0.381678 0.003998 9 C -0.498762 0.006799 10 H 0.219279 0.000039 11 H 0.191712 0.001501 12 C -0.925946 -0.000557 13 H 0.203476 -0.000343 14 H 0.323557 0.000258 15 H 0.216893 -0.000038 16 O -0.491738 0.005304 17 O -0.402942 -0.002070 18 H 0.244599 -0.001074 19 O -0.329129 0.301971 20 O -0.379525 0.688541 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262713 0.007439 5 C 0.843919 0.008739 7 C 1.047319 -0.016507 9 C -0.087772 0.008339 12 C -0.182019 -0.000680 16 O -0.491738 0.005304 17 O -0.158343 -0.003144 19 O -0.329129 0.301971 20 O -0.379525 0.688541 Electronic spatial extent (au): = 1308.2759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7356 Y= 1.0413 Z= 0.0652 Tot= 3.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3749 YY= -58.3405 ZZ= -53.0597 XY= 0.7627 XZ= -0.9692 YZ= -2.7203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1165 YY= -2.0821 ZZ= 3.1987 XY= 0.7627 XZ= -0.9692 YZ= -2.7203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3362 YYY= 4.5363 ZZZ= 0.5385 XYY= 0.7333 XXY= -11.0402 XXZ= 1.7343 XZZ= -6.4283 YZZ= -4.0940 YYZ= -0.0047 XYZ= 2.9635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.2878 YYYY= -581.4449 ZZZZ= -175.5699 XXXY= 16.8938 XXXZ= -16.6129 YYYX= -16.6128 YYYZ= -2.9191 ZZZX= -7.8692 ZZZY= -3.6957 XXYY= -251.1211 XXZZ= -179.4656 YYZZ= -125.2222 XXYZ= -7.9528 YYXZ= 0.2025 ZZXY= 4.2999 N-N= 5.131608428150D+02 E-N=-2.192969992159D+03 KE= 4.950173783019D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.32881 -0.11733 -0.10968 2 C(13) 0.00277 3.11245 1.11060 1.03820 3 H(1) -0.00007 -0.30744 -0.10970 -0.10255 4 H(1) 0.00016 0.69990 0.24974 0.23346 5 C(13) 0.01019 11.45831 4.08861 3.82208 6 H(1) -0.00017 -0.76187 -0.27185 -0.25413 7 C(13) -0.01030 -11.58170 -4.13264 -3.86324 8 H(1) 0.00239 10.67456 3.80895 3.56065 9 C(13) 0.00268 3.01572 1.07609 1.00594 10 H(1) -0.00003 -0.12934 -0.04615 -0.04314 11 H(1) -0.00018 -0.80967 -0.28891 -0.27008 12 C(13) -0.00004 -0.04260 -0.01520 -0.01421 13 H(1) 0.00010 0.46814 0.16704 0.15615 14 H(1) 0.00000 0.00610 0.00218 0.00203 15 H(1) 0.00011 0.49332 0.17603 0.16455 16 O(17) 0.00041 -0.24843 -0.08864 -0.08287 17 O(17) 0.00030 -0.18360 -0.06551 -0.06124 18 H(1) 0.00019 0.83632 0.29842 0.27897 19 O(17) 0.04177 -25.31888 -9.03441 -8.44547 20 O(17) 0.04130 -25.03797 -8.93417 -8.35177 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000315 0.002121 -0.001806 2 Atom -0.004079 0.008210 -0.004132 3 Atom -0.001869 0.002866 -0.000998 4 Atom -0.001309 0.002810 -0.001501 5 Atom -0.009566 0.023755 -0.014189 6 Atom -0.005437 0.004817 0.000620 7 Atom 0.000710 0.011690 -0.012400 8 Atom -0.002617 0.004986 -0.002369 9 Atom 0.008017 -0.001051 -0.006966 10 Atom 0.002278 -0.000239 -0.002039 11 Atom 0.011432 -0.005423 -0.006009 12 Atom 0.002267 -0.000326 -0.001941 13 Atom 0.002123 -0.001301 -0.000821 14 Atom 0.000763 0.000424 -0.001187 15 Atom 0.001712 -0.000592 -0.001120 16 Atom -0.019387 0.039606 -0.020218 17 Atom -0.000903 0.002600 -0.001697 18 Atom -0.004666 0.006956 -0.002290 19 Atom 0.024873 -0.194456 0.169583 20 Atom 0.086966 -0.371255 0.284289 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001942 -0.000272 -0.000280 2 Atom 0.003423 0.000658 0.002652 3 Atom 0.001073 0.000328 0.001423 4 Atom 0.000046 0.000199 -0.000452 5 Atom -0.011675 0.002611 -0.009612 6 Atom 0.001119 -0.000578 -0.006731 7 Atom 0.008995 0.001766 0.002794 8 Atom 0.010046 0.006141 0.011146 9 Atom 0.009861 -0.001631 -0.001196 10 Atom 0.003942 -0.002285 -0.001859 11 Atom 0.002196 -0.002636 -0.000497 12 Atom 0.002572 0.000687 0.000399 13 Atom 0.001759 0.002101 0.000865 14 Atom 0.002006 0.000726 0.000651 15 Atom 0.001221 0.000327 0.000141 16 Atom -0.013611 -0.000028 -0.004937 17 Atom -0.000204 0.000033 0.006988 18 Atom -0.010379 -0.006970 0.012190 19 Atom -0.714489 0.971089 -0.773854 20 Atom -1.334417 1.683209 -1.381962 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.991 -0.353 -0.330 0.2213 -0.0394 0.9744 1 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 0.8465 -0.4884 -0.2120 Bcc 0.0032 1.720 0.614 0.574 0.4842 0.8718 -0.0747 Baa -0.0050 -0.667 -0.238 -0.222 0.9585 -0.2683 0.0968 2 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.1441 -0.1627 0.9761 Bcc 0.0096 1.294 0.462 0.432 0.2462 0.9495 0.1946 Baa -0.0021 -1.121 -0.400 -0.374 0.9787 -0.2031 -0.0292 3 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 -0.0347 -0.3043 0.9520 Bcc 0.0036 1.903 0.679 0.635 0.2022 0.9307 0.3048 Baa -0.0017 -0.888 -0.317 -0.296 -0.4958 0.0924 0.8635 4 H(1) Bbb -0.0012 -0.637 -0.227 -0.212 0.8684 0.0459 0.4937 Bcc 0.0029 1.525 0.544 0.509 0.0060 0.9947 -0.1029 Baa -0.0165 -2.213 -0.790 -0.738 0.0485 0.2453 0.9682 5 C(13) Bbb -0.0132 -1.772 -0.632 -0.591 0.9554 0.2715 -0.1166 Bcc 0.0297 3.985 1.422 1.329 -0.2915 0.9307 -0.2212 Baa -0.0056 -2.972 -1.060 -0.991 0.9843 -0.1574 -0.0793 6 H(1) Bbb -0.0043 -2.295 -0.819 -0.765 0.1566 0.5741 0.8037 Bcc 0.0099 5.266 1.879 1.757 0.0810 0.8035 -0.5897 Baa -0.0128 -1.714 -0.612 -0.572 -0.0721 -0.0870 0.9936 7 C(13) Bbb -0.0043 -0.582 -0.208 -0.194 0.8703 -0.4920 0.0201 Bcc 0.0171 2.296 0.819 0.766 0.4872 0.8662 0.1112 Baa -0.0108 -5.750 -2.052 -1.918 -0.3525 0.6796 -0.6434 8 H(1) Bbb -0.0086 -4.564 -1.629 -1.522 0.8081 -0.1258 -0.5755 Bcc 0.0193 10.314 3.680 3.441 0.4720 0.7227 0.5048 Baa -0.0074 -0.997 -0.356 -0.332 -0.4574 0.7855 0.4168 9 C(13) Bbb -0.0071 -0.952 -0.340 -0.318 0.2976 -0.3065 0.9042 Bcc 0.0145 1.949 0.696 0.650 0.8380 0.5376 -0.0935 Baa -0.0032 -1.734 -0.619 -0.578 -0.2602 0.7307 0.6312 10 H(1) Bbb -0.0030 -1.578 -0.563 -0.526 0.5990 -0.3905 0.6990 Bcc 0.0062 3.312 1.182 1.105 0.7572 0.5600 -0.3361 Baa -0.0064 -3.435 -1.226 -1.146 0.1152 0.2241 0.9677 11 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.1557 0.9663 -0.2052 Bcc 0.0121 6.461 2.305 2.155 0.9811 0.1270 -0.1462 Baa -0.0021 -0.275 -0.098 -0.092 -0.1873 0.0524 0.9809 12 C(13) Bbb -0.0019 -0.256 -0.091 -0.085 -0.5024 0.8530 -0.1415 Bcc 0.0040 0.531 0.190 0.177 0.8441 0.5193 0.1334 Baa -0.0020 -1.092 -0.390 -0.364 -0.4354 0.8927 0.1167 13 H(1) Bbb -0.0019 -1.015 -0.362 -0.338 -0.3432 -0.2844 0.8952 Bcc 0.0039 2.106 0.752 0.703 0.8323 0.3497 0.4302 Baa -0.0014 -0.765 -0.273 -0.255 -0.5711 0.3578 0.7387 14 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 -0.4013 0.6633 -0.6316 Bcc 0.0028 1.517 0.541 0.506 0.7160 0.6572 0.2352 Baa -0.0012 -0.617 -0.220 -0.206 -0.0992 -0.0329 0.9945 15 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 -0.3952 0.9185 -0.0090 Bcc 0.0023 1.214 0.433 0.405 0.9132 0.3940 0.1041 Baa -0.0229 1.656 0.591 0.552 0.8770 0.2246 0.4248 16 O(17) Bbb -0.0201 1.453 0.518 0.485 -0.4309 -0.0236 0.9021 Bcc 0.0430 -3.109 -1.109 -1.037 -0.2126 0.9742 -0.0760 Baa -0.0069 0.497 0.177 0.166 -0.0248 -0.5942 0.8039 17 O(17) Bbb -0.0009 0.065 0.023 0.022 0.9996 -0.0013 0.0299 Bcc 0.0078 -0.562 -0.200 -0.187 -0.0167 0.8043 0.5940 Baa -0.0108 -5.779 -2.062 -1.928 0.5980 0.6603 -0.4543 18 H(1) Bbb -0.0105 -5.624 -2.007 -1.876 0.6746 -0.1085 0.7302 Bcc 0.0214 11.403 4.069 3.804 -0.4328 0.7431 0.5103 Baa -0.8766 63.432 22.634 21.159 0.7234 -0.0251 -0.6900 19 O(17) Bbb -0.7903 57.189 20.406 19.076 0.3558 0.8700 0.3414 Bcc 1.6670 -120.621 -43.041 -40.235 0.5917 -0.4925 0.6382 Baa -1.5109 109.331 39.012 36.469 0.8014 0.4087 -0.4367 20 O(17) Bbb -1.4637 105.910 37.791 35.328 -0.0397 0.7649 0.6430 Bcc 2.9746 -215.241 -76.803 -71.797 0.5968 -0.4979 0.6292 --------------------------------------------------------------------------------- 1\1\GINC-NODE134\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.1090068 829,2.3141047396,-0.4963285108\C,0.0943002947,2.1124071332,-0.15606809 75\H,0.0663247933,2.1767467044,0.9304380523\H,-0.5624642487,2.87805624 25,-0.5639012883\C,-0.3824427932,0.7493577492,-0.6321473364\H,-0.29602 29253,0.6815407915,-1.720132905\C,0.4287930502,-0.3960626832,-0.019576 031\H,0.3046562843,-0.4056028331,1.0632018486\C,1.9064535068,-0.382705 2621,-0.4032738372\H,2.0454506604,0.1694804033,-1.3348294575\H,2.19867 62774,-1.4124053902,-0.6102600114\C,2.8076603444,0.18361575,0.68864617 69\H,2.7336136242,-0.4135602735,1.5979381177\H,2.5444174707,1.20968261 67,0.9426595387\H,3.8480871871,0.1760772182,0.3669441642\O,-1.77479894 2,0.5805015214,-0.4454880739\O,-2.067037943,0.5771906267,0.9477153101\ H,-2.0895738541,-0.3763766148,1.11437008\O,-0.1105100441,-1.6633712934 ,-0.4947272759\O,-1.1502876258,-2.0554851464,0.1799855364\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8629219\S2=0.754611\S2-1=0.\S2A=0.7500 14\RMSD=9.838e-09\RMSF=7.620e-06\Dipole=1.4623658,0.434656,0.033419\Qu adrupole=-0.8485833,-1.4684463,2.3170295,0.5911639,-0.6801972,-2.08971 59\PG=C01 [X(C5H11O4)]\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 3 days 9 hours 16 minutes 56.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 00:44:13 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: "23-hp-ss-r067.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.1090068829,2.3141047396,-0.4963285108 C,0,0.0943002947,2.1124071332,-0.1560680975 H,0,0.0663247933,2.1767467044,0.9304380523 H,0,-0.5624642487,2.8780562425,-0.5639012883 C,0,-0.3824427932,0.7493577492,-0.6321473364 H,0,-0.2960229253,0.6815407915,-1.720132905 C,0,0.4287930502,-0.3960626832,-0.019576031 H,0,0.3046562843,-0.4056028331,1.0632018486 C,0,1.9064535068,-0.3827052621,-0.4032738372 H,0,2.0454506604,0.1694804033,-1.3348294575 H,0,2.1986762774,-1.4124053902,-0.6102600114 C,0,2.8076603444,0.18361575,0.6886461769 H,0,2.7336136242,-0.4135602735,1.5979381177 H,0,2.5444174707,1.2096826167,0.9426595387 H,0,3.8480871871,0.1760772182,0.3669441642 O,0,-1.774798942,0.5805015214,-0.4454880739 O,0,-2.067037943,0.5771906267,0.9477153101 H,0,-2.0895738541,-0.3763766148,1.11437008 O,0,-0.1105100441,-1.6633712934,-0.4947272759 O,0,-1.1502876258,-2.0554851464,0.1799855364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0935 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5314 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4149 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4569 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4235 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9683 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.952 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3584 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.1209 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4787 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9394 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 108.9171 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0198 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2816 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.9764 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.0426 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.6318 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.2868 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.0958 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.9302 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.9081 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0995 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 105.9155 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.4938 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.0036 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.3907 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.2848 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3541 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3592 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.167 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.7089 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.9614 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5194 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7585 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9041 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8345 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.3542 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.1087 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.9018 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -55.5058 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.8614 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -167.743 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.8782 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.5109 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 70.8847 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.7891 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.8436 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -48.448 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.7583 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -62.8144 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) 178.4783 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -175.7364 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 58.6909 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -60.0164 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -64.4717 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 169.9557 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 51.2483 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.415 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 177.1992 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 61.9778 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -22.9559 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -138.2981 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 101.0817 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -147.9959 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 96.6619 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -23.9583 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 97.1195 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -18.2226 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -138.8428 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -82.3114 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 36.07 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 154.4186 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.7451 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.5219 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.7554 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -175.4115 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 64.3214 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -55.912 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -58.8635 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.1305 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.636 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -96.4888 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.109007 2.314105 -0.496329 2 6 0 0.094300 2.112407 -0.156068 3 1 0 0.066325 2.176747 0.930438 4 1 0 -0.562464 2.878056 -0.563901 5 6 0 -0.382443 0.749358 -0.632147 6 1 0 -0.296023 0.681541 -1.720133 7 6 0 0.428793 -0.396063 -0.019576 8 1 0 0.304656 -0.405603 1.063202 9 6 0 1.906454 -0.382705 -0.403274 10 1 0 2.045451 0.169480 -1.334829 11 1 0 2.198676 -1.412405 -0.610260 12 6 0 2.807660 0.183616 0.688646 13 1 0 2.733614 -0.413560 1.597938 14 1 0 2.544417 1.209683 0.942660 15 1 0 3.848087 0.176077 0.366944 16 8 0 -1.774799 0.580502 -0.445488 17 8 0 -2.067038 0.577191 0.947715 18 1 0 -2.089574 -0.376377 1.114370 19 8 0 -0.110510 -1.663371 -0.494727 20 8 0 -1.150288 -2.055485 0.179986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089077 0.000000 3 H 1.772489 1.088769 0.000000 4 H 1.765339 1.088065 1.766426 0.000000 5 C 2.165941 1.520473 2.163447 2.137387 0.000000 6 H 2.477311 2.155465 3.064713 2.496506 1.093517 7 C 2.834606 2.534351 2.766452 3.463919 1.531449 8 H 3.236653 2.805574 2.596720 3.765870 2.163388 9 C 2.813781 3.093638 3.422814 4.093155 2.563785 10 H 2.485845 2.995235 3.616282 3.838220 2.593200 11 H 3.884229 4.130253 4.450021 5.102363 3.366879 12 C 2.971291 3.434545 3.397934 4.492953 3.498759 13 H 3.803348 4.052533 3.777523 5.135408 4.004431 14 H 2.313188 2.832876 2.660133 3.834829 3.355358 15 H 3.580358 4.256035 4.315313 5.255486 4.384543 16 O 3.365160 2.433933 2.798376 2.600487 1.414924 17 O 3.897357 2.871691 2.666480 3.137309 2.315916 18 H 4.479281 3.546458 3.346665 3.967366 2.689219 19 O 4.160233 3.796464 4.099863 4.564385 2.431891 20 O 4.965393 4.362712 4.467114 5.023817 3.019319 6 7 8 9 10 6 H 0.000000 7 C 2.139739 0.000000 8 H 3.047893 1.089912 0.000000 9 C 2.778064 1.526723 2.171826 0.000000 10 H 2.427584 2.159470 3.018549 1.091799 0.000000 11 H 3.440923 2.124699 2.720558 1.090193 1.746666 12 C 3.960176 2.548846 2.598557 1.524855 2.162318 13 H 4.624666 2.815822 2.487135 2.165640 3.068327 14 H 3.929058 2.824922 2.764093 2.180421 2.553027 15 H 4.667444 3.488311 3.657736 2.162271 2.479027 16 O 1.954919 2.447631 2.751850 3.805413 3.943878 17 O 3.203872 2.848166 2.569855 4.305253 4.721102 18 H 3.517161 2.761955 2.394955 4.274520 4.836834 19 O 2.652291 1.456945 2.044869 2.390944 2.951827 20 O 3.439699 2.299348 2.370452 3.532995 4.178263 11 12 13 14 15 11 H 0.000000 12 C 2.145997 0.000000 13 H 2.481932 1.090373 0.000000 14 H 3.066992 1.089327 1.760711 0.000000 15 H 2.489731 1.089053 1.762121 1.760495 0.000000 16 O 4.448296 4.737374 5.048716 4.580224 5.695652 17 O 4.958034 4.897418 4.944758 4.654631 5.957088 18 H 4.736749 4.947498 4.847511 4.900913 6.009964 19 O 2.325655 3.650678 3.745706 4.167632 4.449330 20 O 3.500514 4.575769 4.448730 4.989372 5.477095 16 17 18 19 20 16 O 0.000000 17 O 1.423527 0.000000 18 H 1.856840 0.968283 0.000000 19 O 2.794145 3.305867 2.856964 0.000000 20 O 2.780226 2.891509 2.138864 1.300049 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 1.145401 2.285751 -0.526157 2 6 0 0.127785 2.106616 -0.181981 3 1 0 0.102305 2.187129 0.903508 4 1 0 -0.516136 2.877561 -0.600186 5 6 0 -0.373098 0.745297 -0.637795 6 1 0 -0.289245 0.660272 -1.724773 7 6 0 0.418952 -0.405041 -0.009533 8 1 0 0.296041 -0.396775 1.073395 9 6 0 1.896135 -0.422852 -0.394886 10 1 0 2.043494 0.113317 -1.334478 11 1 0 2.170216 -1.460348 -0.587243 12 6 0 2.808398 0.143484 0.687805 13 1 0 2.725172 -0.439112 1.605721 14 1 0 2.563289 1.177525 0.927207 15 1 0 3.848130 0.113259 0.365188 16 8 0 -1.767933 0.603321 -0.447296 17 8 0 -2.058419 0.625217 0.946106 18 1 0 -2.097257 -0.325308 1.126569 19 8 0 -0.142823 -1.669545 -0.465742 20 8 0 -1.188380 -2.033780 0.215632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9678839 1.3556651 0.9441093 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 513.1738815468 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 = 513.1608428150 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r067.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 = 0.7546 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) = -497.862921854 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0057 = 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 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 0.82996640D+02 **** Warning!!: The largest beta MO coefficient is 0.82112814D+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= 6.23D+01 1.49D+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= 8.97D+00 3.73D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.88D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-02 1.39D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-04 1.18D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-06 1.06D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-08 1.06D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-10 7.94D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-12 8.90D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-14 9.30D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.82D-15 5.31D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.77D-15 3.50D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-15 4.65D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 479 with 63 vectors. Isotropic polarizability for W= 0.000000 82.26 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 -- -19.38324 -19.33347 -19.31553 -19.30448 -10.36428 Alpha occ. eigenvalues -- -10.36004 -10.31014 -10.29463 -10.28954 -1.31897 Alpha occ. eigenvalues -- -1.23815 -1.02911 -0.99583 -0.90261 -0.85979 Alpha occ. eigenvalues -- -0.79326 -0.73451 -0.70439 -0.64175 -0.62825 Alpha occ. eigenvalues -- -0.60830 -0.58970 -0.57686 -0.55951 -0.54168 Alpha occ. eigenvalues -- -0.50854 -0.50358 -0.49306 -0.48970 -0.47327 Alpha occ. eigenvalues -- -0.45537 -0.44911 -0.43517 -0.38767 -0.38486 Alpha occ. eigenvalues -- -0.37464 -0.35474 Alpha virt. eigenvalues -- 0.02601 0.03460 0.03678 0.04238 0.05383 Alpha virt. eigenvalues -- 0.05508 0.05887 0.06011 0.06607 0.08289 Alpha virt. eigenvalues -- 0.08653 0.09827 0.10155 0.10856 0.10967 Alpha virt. eigenvalues -- 0.11344 0.11531 0.12026 0.12676 0.12902 Alpha virt. eigenvalues -- 0.13418 0.13848 0.14242 0.14980 0.15122 Alpha virt. eigenvalues -- 0.15411 0.15601 0.16155 0.16521 0.17202 Alpha virt. eigenvalues -- 0.18096 0.18616 0.19110 0.20052 0.20495 Alpha virt. eigenvalues -- 0.20630 0.21233 0.22047 0.22503 0.22837 Alpha virt. eigenvalues -- 0.23935 0.24611 0.24942 0.25458 0.25863 Alpha virt. eigenvalues -- 0.26125 0.26692 0.27128 0.27475 0.27929 Alpha virt. eigenvalues -- 0.28286 0.28800 0.29163 0.29791 0.30160 Alpha virt. eigenvalues -- 0.30473 0.31267 0.32075 0.32507 0.33042 Alpha virt. eigenvalues -- 0.33491 0.33715 0.34655 0.34706 0.35167 Alpha virt. eigenvalues -- 0.35744 0.36537 0.36701 0.37456 0.37688 Alpha virt. eigenvalues -- 0.37924 0.38648 0.38933 0.39423 0.39727 Alpha virt. eigenvalues -- 0.39878 0.40528 0.41257 0.42439 0.42847 Alpha virt. eigenvalues -- 0.43645 0.43855 0.44446 0.44852 0.45274 Alpha virt. eigenvalues -- 0.45789 0.46187 0.46568 0.47034 0.47378 Alpha virt. eigenvalues -- 0.47895 0.49033 0.49421 0.50368 0.50835 Alpha virt. eigenvalues -- 0.51168 0.51947 0.52709 0.52847 0.53010 Alpha virt. eigenvalues -- 0.54577 0.54900 0.55576 0.55759 0.56112 Alpha virt. eigenvalues -- 0.56472 0.56630 0.56939 0.57635 0.58396 Alpha virt. eigenvalues -- 0.59007 0.59376 0.59923 0.60655 0.61344 Alpha virt. eigenvalues -- 0.62053 0.62255 0.62798 0.63812 0.65058 Alpha virt. eigenvalues -- 0.66533 0.67259 0.67638 0.67852 0.68429 Alpha virt. eigenvalues -- 0.69674 0.70361 0.70720 0.72269 0.72622 Alpha virt. eigenvalues -- 0.74207 0.74509 0.74925 0.76092 0.77214 Alpha virt. eigenvalues -- 0.77970 0.78366 0.79204 0.79600 0.80177 Alpha virt. eigenvalues -- 0.81292 0.81531 0.82134 0.82941 0.83334 Alpha virt. eigenvalues -- 0.83575 0.84239 0.84322 0.84399 0.86024 Alpha virt. eigenvalues -- 0.86480 0.87050 0.87273 0.88310 0.89267 Alpha virt. eigenvalues -- 0.89658 0.90264 0.90970 0.91529 0.92405 Alpha virt. eigenvalues -- 0.93145 0.93347 0.94353 0.95319 0.95567 Alpha virt. eigenvalues -- 0.95819 0.96449 0.96673 0.97443 0.98735 Alpha virt. eigenvalues -- 0.99119 1.00189 1.00723 1.01789 1.02472 Alpha virt. eigenvalues -- 1.03048 1.03339 1.03703 1.05169 1.05377 Alpha virt. eigenvalues -- 1.06498 1.07067 1.07548 1.08125 1.08608 Alpha virt. eigenvalues -- 1.09153 1.09827 1.10636 1.11176 1.12006 Alpha virt. eigenvalues -- 1.13020 1.13771 1.14694 1.15113 1.15274 Alpha virt. eigenvalues -- 1.16904 1.17502 1.18308 1.18491 1.18802 Alpha virt. eigenvalues -- 1.20093 1.21053 1.21503 1.22398 1.23830 Alpha virt. eigenvalues -- 1.24408 1.25135 1.25595 1.26342 1.27719 Alpha virt. eigenvalues -- 1.28039 1.28750 1.29529 1.30544 1.31192 Alpha virt. eigenvalues -- 1.31574 1.32139 1.33380 1.33613 1.34314 Alpha virt. eigenvalues -- 1.35585 1.36107 1.36938 1.38242 1.39897 Alpha virt. eigenvalues -- 1.40432 1.40702 1.41221 1.42251 1.42913 Alpha virt. eigenvalues -- 1.44435 1.44940 1.45519 1.46646 1.47894 Alpha virt. eigenvalues -- 1.48245 1.49256 1.49652 1.50030 1.51315 Alpha virt. eigenvalues -- 1.53014 1.53868 1.54601 1.55072 1.55535 Alpha virt. eigenvalues -- 1.55717 1.56631 1.57665 1.58383 1.58763 Alpha virt. eigenvalues -- 1.59507 1.60681 1.61340 1.61628 1.62183 Alpha virt. eigenvalues -- 1.63728 1.63938 1.64672 1.65231 1.66121 Alpha virt. eigenvalues -- 1.66257 1.67338 1.68263 1.68675 1.69582 Alpha virt. eigenvalues -- 1.71547 1.72017 1.72227 1.72745 1.73728 Alpha virt. eigenvalues -- 1.74279 1.74740 1.76011 1.76499 1.76895 Alpha virt. eigenvalues -- 1.77828 1.78570 1.79714 1.80211 1.80866 Alpha virt. eigenvalues -- 1.82881 1.82963 1.83804 1.84901 1.86022 Alpha virt. eigenvalues -- 1.86437 1.86907 1.88180 1.89845 1.91031 Alpha virt. eigenvalues -- 1.92871 1.93699 1.94457 1.95294 1.95616 Alpha virt. eigenvalues -- 1.96324 1.97098 1.98496 1.99631 2.00657 Alpha virt. eigenvalues -- 2.00923 2.01959 2.03394 2.04265 2.05795 Alpha virt. eigenvalues -- 2.06096 2.07506 2.08959 2.09968 2.11012 Alpha virt. eigenvalues -- 2.11612 2.11963 2.13884 2.15240 2.15824 Alpha virt. eigenvalues -- 2.16826 2.17908 2.19387 2.19605 2.20921 Alpha virt. eigenvalues -- 2.21583 2.23631 2.24316 2.25029 2.26030 Alpha virt. eigenvalues -- 2.26872 2.27406 2.28790 2.29166 2.30039 Alpha virt. eigenvalues -- 2.30418 2.31749 2.32678 2.34773 2.36165 Alpha virt. eigenvalues -- 2.37065 2.38172 2.40490 2.41367 2.42102 Alpha virt. eigenvalues -- 2.43918 2.44994 2.46758 2.48294 2.50086 Alpha virt. eigenvalues -- 2.51910 2.52517 2.54679 2.56399 2.57988 Alpha virt. eigenvalues -- 2.59442 2.61134 2.63619 2.65891 2.66904 Alpha virt. eigenvalues -- 2.67711 2.69115 2.72458 2.75437 2.75848 Alpha virt. eigenvalues -- 2.78158 2.79313 2.81310 2.83268 2.84305 Alpha virt. eigenvalues -- 2.85505 2.87835 2.88482 2.91430 2.93560 Alpha virt. eigenvalues -- 2.94221 2.95640 2.98844 3.00868 3.02776 Alpha virt. eigenvalues -- 3.05383 3.06843 3.08938 3.10814 3.11296 Alpha virt. eigenvalues -- 3.12004 3.14750 3.16551 3.17655 3.19196 Alpha virt. eigenvalues -- 3.21065 3.23340 3.25665 3.27051 3.28431 Alpha virt. eigenvalues -- 3.31123 3.32785 3.34140 3.36131 3.36347 Alpha virt. eigenvalues -- 3.36569 3.39953 3.41273 3.41957 3.43899 Alpha virt. eigenvalues -- 3.44029 3.45719 3.46473 3.48874 3.49683 Alpha virt. eigenvalues -- 3.50522 3.50903 3.52228 3.53010 3.55186 Alpha virt. eigenvalues -- 3.55707 3.56652 3.56928 3.59161 3.61214 Alpha virt. eigenvalues -- 3.62252 3.63481 3.64146 3.67017 3.68616 Alpha virt. eigenvalues -- 3.69875 3.70437 3.71475 3.72226 3.74225 Alpha virt. eigenvalues -- 3.74709 3.75307 3.78788 3.79304 3.80047 Alpha virt. eigenvalues -- 3.81041 3.82921 3.84526 3.86334 3.87831 Alpha virt. eigenvalues -- 3.88665 3.90248 3.91300 3.91854 3.94315 Alpha virt. eigenvalues -- 3.96294 3.97845 3.97958 3.99242 4.00395 Alpha virt. eigenvalues -- 4.01686 4.03900 4.05400 4.05789 4.07225 Alpha virt. eigenvalues -- 4.08008 4.09135 4.10037 4.11390 4.13064 Alpha virt. eigenvalues -- 4.15749 4.16059 4.16813 4.18083 4.18636 Alpha virt. eigenvalues -- 4.20369 4.23225 4.24201 4.25727 4.28171 Alpha virt. eigenvalues -- 4.28941 4.30357 4.32501 4.35098 4.36678 Alpha virt. eigenvalues -- 4.37828 4.40314 4.41975 4.43276 4.44081 Alpha virt. eigenvalues -- 4.45577 4.46045 4.47362 4.47794 4.48407 Alpha virt. eigenvalues -- 4.51927 4.53606 4.54500 4.56314 4.59049 Alpha virt. eigenvalues -- 4.60559 4.62004 4.62948 4.65441 4.66782 Alpha virt. eigenvalues -- 4.67750 4.68037 4.68619 4.70646 4.71023 Alpha virt. eigenvalues -- 4.73962 4.75739 4.77655 4.77965 4.80780 Alpha virt. eigenvalues -- 4.81347 4.85058 4.85703 4.87689 4.90738 Alpha virt. eigenvalues -- 4.91381 4.93168 4.94801 4.95215 4.97315 Alpha virt. eigenvalues -- 4.98424 4.99269 5.01812 5.02112 5.04665 Alpha virt. eigenvalues -- 5.06065 5.07750 5.09050 5.10677 5.11639 Alpha virt. eigenvalues -- 5.14779 5.15708 5.16437 5.18727 5.19689 Alpha virt. eigenvalues -- 5.20547 5.23328 5.25765 5.26802 5.28607 Alpha virt. eigenvalues -- 5.30352 5.30441 5.34101 5.36060 5.36718 Alpha virt. eigenvalues -- 5.39537 5.40755 5.41976 5.42523 5.48109 Alpha virt. eigenvalues -- 5.51311 5.53694 5.55515 5.57671 5.61786 Alpha virt. eigenvalues -- 5.62051 5.65253 5.67789 5.72362 5.73612 Alpha virt. eigenvalues -- 5.76587 5.79029 5.82544 5.87584 5.89173 Alpha virt. eigenvalues -- 5.92729 5.94704 5.95505 5.96503 5.98680 Alpha virt. eigenvalues -- 6.00272 6.03047 6.05966 6.11293 6.12842 Alpha virt. eigenvalues -- 6.17262 6.20501 6.26199 6.26673 6.29921 Alpha virt. eigenvalues -- 6.33442 6.38072 6.39646 6.44405 6.45310 Alpha virt. eigenvalues -- 6.48223 6.50623 6.52954 6.53878 6.54700 Alpha virt. eigenvalues -- 6.57707 6.60430 6.63227 6.64777 6.65646 Alpha virt. eigenvalues -- 6.68633 6.69502 6.71251 6.73320 6.78494 Alpha virt. eigenvalues -- 6.81191 6.82042 6.86037 6.92597 6.94819 Alpha virt. eigenvalues -- 6.96167 6.98609 7.00823 7.02789 7.04215 Alpha virt. eigenvalues -- 7.06377 7.11591 7.14047 7.15922 7.19203 Alpha virt. eigenvalues -- 7.24242 7.25910 7.29390 7.33017 7.42215 Alpha virt. eigenvalues -- 7.44089 7.47144 7.51215 7.67588 7.74309 Alpha virt. eigenvalues -- 7.80905 7.87433 7.94452 8.24768 8.37469 Alpha virt. eigenvalues -- 8.40142 13.68530 15.30941 15.38124 15.56912 Alpha virt. eigenvalues -- 17.28679 17.56568 17.99827 18.60539 19.29750 Beta occ. eigenvalues -- -19.37411 -19.31687 -19.31537 -19.30450 -10.36460 Beta occ. eigenvalues -- -10.35974 -10.31007 -10.29464 -10.28946 -1.29086 Beta occ. eigenvalues -- -1.23756 -1.02524 -0.97383 -0.89043 -0.85920 Beta occ. eigenvalues -- -0.78546 -0.73332 -0.70147 -0.63347 -0.61271 Beta occ. eigenvalues -- -0.59520 -0.58459 -0.56626 -0.54279 -0.52373 Beta occ. eigenvalues -- -0.50447 -0.49677 -0.49141 -0.48495 -0.46428 Beta occ. eigenvalues -- -0.45194 -0.44779 -0.42786 -0.38374 -0.36563 Beta occ. eigenvalues -- -0.35871 Beta virt. eigenvalues -- -0.04157 0.02603 0.03486 0.03682 0.04268 Beta virt. eigenvalues -- 0.05404 0.05514 0.05910 0.06042 0.06624 Beta virt. eigenvalues -- 0.08378 0.08673 0.09864 0.10189 0.10908 Beta virt. eigenvalues -- 0.10982 0.11367 0.11590 0.12053 0.12720 Beta virt. eigenvalues -- 0.12980 0.13461 0.13992 0.14259 0.15046 Beta virt. eigenvalues -- 0.15162 0.15486 0.15654 0.16282 0.16640 Beta virt. eigenvalues -- 0.17309 0.18172 0.18640 0.19161 0.20166 Beta virt. eigenvalues -- 0.20523 0.20655 0.21571 0.22155 0.22669 Beta virt. eigenvalues -- 0.22902 0.24001 0.24712 0.25242 0.25541 Beta virt. eigenvalues -- 0.26115 0.26287 0.26761 0.27181 0.27550 Beta virt. eigenvalues -- 0.27968 0.28345 0.29095 0.29195 0.29850 Beta virt. eigenvalues -- 0.30216 0.30634 0.31305 0.32096 0.32515 Beta virt. eigenvalues -- 0.33129 0.33497 0.33791 0.34725 0.34745 Beta virt. eigenvalues -- 0.35202 0.35824 0.36537 0.36734 0.37524 Beta virt. eigenvalues -- 0.37690 0.37967 0.38696 0.38939 0.39455 Beta virt. eigenvalues -- 0.39778 0.39904 0.40546 0.41257 0.42491 Beta virt. eigenvalues -- 0.42879 0.43655 0.43921 0.44526 0.44870 Beta virt. eigenvalues -- 0.45304 0.45822 0.46217 0.46629 0.47075 Beta virt. eigenvalues -- 0.47407 0.47949 0.49083 0.49457 0.50388 Beta virt. eigenvalues -- 0.50856 0.51197 0.51973 0.52728 0.52886 Beta virt. eigenvalues -- 0.53014 0.54613 0.54906 0.55586 0.55798 Beta virt. eigenvalues -- 0.56125 0.56505 0.56677 0.57042 0.57642 Beta virt. eigenvalues -- 0.58426 0.59047 0.59421 0.59947 0.60712 Beta virt. eigenvalues -- 0.61382 0.62203 0.62380 0.62810 0.63852 Beta virt. eigenvalues -- 0.65079 0.66571 0.67361 0.67646 0.67896 Beta virt. eigenvalues -- 0.68554 0.69732 0.70489 0.70797 0.72332 Beta virt. eigenvalues -- 0.72756 0.74328 0.74576 0.75105 0.76304 Beta virt. eigenvalues -- 0.77257 0.78089 0.78612 0.79285 0.79677 Beta virt. eigenvalues -- 0.80200 0.81325 0.81618 0.82237 0.83111 Beta virt. eigenvalues -- 0.83429 0.83608 0.84290 0.84360 0.84479 Beta virt. eigenvalues -- 0.86075 0.86542 0.87132 0.87339 0.88356 Beta virt. eigenvalues -- 0.89302 0.89704 0.90301 0.91030 0.91547 Beta virt. eigenvalues -- 0.92450 0.93208 0.93388 0.94400 0.95343 Beta virt. eigenvalues -- 0.95668 0.95882 0.96502 0.96829 0.97470 Beta virt. eigenvalues -- 0.98829 0.99184 1.00256 1.00815 1.01809 Beta virt. eigenvalues -- 1.02612 1.03116 1.03396 1.03745 1.05196 Beta virt. eigenvalues -- 1.05477 1.06612 1.07204 1.07637 1.08146 Beta virt. eigenvalues -- 1.08663 1.09248 1.09844 1.10685 1.11195 Beta virt. eigenvalues -- 1.12054 1.13141 1.13825 1.14799 1.15246 Beta virt. eigenvalues -- 1.15296 1.16936 1.17537 1.18358 1.18587 Beta virt. eigenvalues -- 1.18836 1.20196 1.21109 1.21561 1.22439 Beta virt. eigenvalues -- 1.23856 1.24421 1.25152 1.25617 1.26395 Beta virt. eigenvalues -- 1.27791 1.28111 1.28806 1.29569 1.30569 Beta virt. eigenvalues -- 1.31339 1.31600 1.32157 1.33411 1.33656 Beta virt. eigenvalues -- 1.34516 1.35619 1.36258 1.37030 1.38283 Beta virt. eigenvalues -- 1.39947 1.40487 1.40890 1.41324 1.42313 Beta virt. eigenvalues -- 1.42974 1.44555 1.45200 1.45655 1.46694 Beta virt. eigenvalues -- 1.48049 1.48395 1.49387 1.49685 1.50138 Beta virt. eigenvalues -- 1.51359 1.53143 1.53982 1.54660 1.55161 Beta virt. eigenvalues -- 1.55598 1.55834 1.56677 1.57742 1.58418 Beta virt. eigenvalues -- 1.58842 1.59602 1.60731 1.61399 1.61739 Beta virt. eigenvalues -- 1.62286 1.63818 1.63967 1.64802 1.65274 Beta virt. eigenvalues -- 1.66171 1.66285 1.67378 1.68363 1.68749 Beta virt. eigenvalues -- 1.69680 1.71697 1.72071 1.72281 1.72808 Beta virt. eigenvalues -- 1.73803 1.74340 1.74839 1.76099 1.76578 Beta virt. eigenvalues -- 1.76926 1.77914 1.78640 1.79799 1.80346 Beta virt. eigenvalues -- 1.80938 1.82956 1.83033 1.83901 1.84975 Beta virt. eigenvalues -- 1.86146 1.86491 1.86991 1.88321 1.89944 Beta virt. eigenvalues -- 1.91106 1.92989 1.93775 1.94572 1.95397 Beta virt. eigenvalues -- 1.95714 1.96395 1.97192 1.98550 1.99761 Beta virt. eigenvalues -- 2.00817 2.01140 2.02113 2.03551 2.04357 Beta virt. eigenvalues -- 2.06050 2.06448 2.07590 2.09364 2.10098 Beta virt. eigenvalues -- 2.11135 2.12061 2.12222 2.14121 2.15679 Beta virt. eigenvalues -- 2.16127 2.17379 2.18066 2.19505 2.19845 Beta virt. eigenvalues -- 2.21410 2.22026 2.23802 2.24559 2.25423 Beta virt. eigenvalues -- 2.26247 2.26971 2.27603 2.29105 2.29642 Beta virt. eigenvalues -- 2.30189 2.30677 2.31918 2.33218 2.34906 Beta virt. eigenvalues -- 2.36287 2.37840 2.38442 2.40699 2.41678 Beta virt. eigenvalues -- 2.42376 2.44153 2.45157 2.47024 2.48606 Beta virt. eigenvalues -- 2.50255 2.52250 2.52997 2.54854 2.56626 Beta virt. eigenvalues -- 2.58169 2.59668 2.61469 2.63881 2.66064 Beta virt. eigenvalues -- 2.67145 2.67897 2.69329 2.72670 2.75712 Beta virt. eigenvalues -- 2.76103 2.78383 2.79643 2.81505 2.83549 Beta virt. eigenvalues -- 2.84562 2.85866 2.88067 2.88771 2.91555 Beta virt. eigenvalues -- 2.93776 2.94635 2.95952 2.98964 3.01020 Beta virt. eigenvalues -- 3.02984 3.05575 3.07193 3.09231 3.11068 Beta virt. eigenvalues -- 3.11581 3.12211 3.15150 3.16649 3.17812 Beta virt. eigenvalues -- 3.19265 3.21091 3.23529 3.25889 3.27166 Beta virt. eigenvalues -- 3.28779 3.31444 3.33016 3.34377 3.36238 Beta virt. eigenvalues -- 3.36576 3.36768 3.40218 3.41414 3.42201 Beta virt. eigenvalues -- 3.44084 3.44127 3.45844 3.46539 3.48976 Beta virt. eigenvalues -- 3.49786 3.50669 3.50930 3.52334 3.53239 Beta virt. eigenvalues -- 3.55251 3.55748 3.56705 3.56953 3.59289 Beta virt. eigenvalues -- 3.61305 3.62317 3.63562 3.64206 3.67045 Beta virt. eigenvalues -- 3.68698 3.69943 3.70554 3.71508 3.72300 Beta virt. eigenvalues -- 3.74272 3.74742 3.75376 3.78853 3.79390 Beta virt. eigenvalues -- 3.80081 3.81064 3.82963 3.84618 3.86386 Beta virt. eigenvalues -- 3.87874 3.88712 3.90336 3.91412 3.91941 Beta virt. eigenvalues -- 3.94388 3.96343 3.97945 3.98003 3.99330 Beta virt. eigenvalues -- 4.00447 4.01750 4.03971 4.05441 4.05864 Beta virt. eigenvalues -- 4.07277 4.08146 4.09337 4.10103 4.11475 Beta virt. eigenvalues -- 4.13117 4.15844 4.16144 4.16986 4.18207 Beta virt. eigenvalues -- 4.18665 4.20474 4.23281 4.24275 4.25927 Beta virt. eigenvalues -- 4.28314 4.28987 4.30431 4.32687 4.35437 Beta virt. eigenvalues -- 4.36775 4.38343 4.40486 4.42042 4.43978 Beta virt. eigenvalues -- 4.44198 4.45624 4.46343 4.47546 4.48392 Beta virt. eigenvalues -- 4.48983 4.52831 4.53745 4.55224 4.56540 Beta virt. eigenvalues -- 4.59242 4.60585 4.62036 4.63120 4.65536 Beta virt. eigenvalues -- 4.66840 4.67788 4.68238 4.68712 4.70814 Beta virt. eigenvalues -- 4.71228 4.74147 4.75828 4.77791 4.78252 Beta virt. eigenvalues -- 4.80844 4.82214 4.85200 4.86167 4.88002 Beta virt. eigenvalues -- 4.90906 4.91423 4.93386 4.95261 4.95455 Beta virt. eigenvalues -- 4.97482 4.98467 4.99367 5.01913 5.02177 Beta virt. eigenvalues -- 5.04706 5.06131 5.07920 5.09154 5.10761 Beta virt. eigenvalues -- 5.11678 5.14882 5.15766 5.16517 5.18779 Beta virt. eigenvalues -- 5.19793 5.20644 5.23349 5.25853 5.26826 Beta virt. eigenvalues -- 5.28699 5.30436 5.30492 5.34186 5.36108 Beta virt. eigenvalues -- 5.36811 5.39575 5.40797 5.42020 5.42587 Beta virt. eigenvalues -- 5.48177 5.51343 5.53756 5.55559 5.57729 Beta virt. eigenvalues -- 5.61923 5.62111 5.65337 5.67853 5.72439 Beta virt. eigenvalues -- 5.73906 5.76674 5.79108 5.83140 5.87961 Beta virt. eigenvalues -- 5.89718 5.93118 5.95290 5.95922 5.97210 Beta virt. eigenvalues -- 5.99194 6.00756 6.03136 6.06299 6.11497 Beta virt. eigenvalues -- 6.13303 6.17616 6.22098 6.27713 6.28698 Beta virt. eigenvalues -- 6.30509 6.34273 6.39095 6.41867 6.45436 Beta virt. eigenvalues -- 6.46472 6.49685 6.51320 6.53258 6.54606 Beta virt. eigenvalues -- 6.55784 6.57838 6.60855 6.64456 6.66156 Beta virt. eigenvalues -- 6.66804 6.68734 6.70186 6.71717 6.74665 Beta virt. eigenvalues -- 6.80319 6.82713 6.84968 6.90077 6.93498 Beta virt. eigenvalues -- 6.95465 6.97286 6.99816 7.01337 7.04540 Beta virt. eigenvalues -- 7.05766 7.07875 7.11870 7.14555 7.17430 Beta virt. eigenvalues -- 7.21479 7.25648 7.26908 7.31777 7.33408 Beta virt. eigenvalues -- 7.43812 7.44722 7.48563 7.52420 7.67675 Beta virt. eigenvalues -- 7.74371 7.81014 7.88324 7.95722 8.24820 Beta virt. eigenvalues -- 8.38059 8.40537 13.71340 15.31499 15.38968 Beta virt. eigenvalues -- 15.56962 17.28709 17.56602 17.99832 18.60559 Beta virt. eigenvalues -- 19.29752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.417470 0.291547 -0.010192 -0.038464 0.022470 0.013371 2 C 0.291547 6.150271 0.345703 0.548219 -0.350661 -0.172432 3 H -0.010192 0.345703 0.504068 -0.077070 -0.002385 0.034955 4 H -0.038464 0.548219 -0.077070 0.545958 -0.112155 -0.098170 5 C 0.022470 -0.350661 -0.002385 -0.112155 6.381148 0.428311 6 H 0.013371 -0.172432 0.034955 -0.098170 0.428311 0.797073 7 C -0.051177 0.129430 -0.009626 0.026807 -0.205281 -0.144757 8 H 0.006783 -0.041478 -0.062232 0.009354 -0.161019 -0.041291 9 C 0.026816 0.022443 -0.010200 0.007627 -0.129445 -0.092941 10 H 0.004184 -0.001664 -0.007191 0.004127 -0.037277 -0.064937 11 H 0.004879 0.017866 0.000607 0.001731 -0.052413 -0.017699 12 C -0.011447 -0.009605 -0.003498 0.003457 -0.013999 -0.006411 13 H -0.002438 -0.000801 0.002917 -0.000249 0.009082 0.001673 14 H -0.003549 0.001948 -0.008216 0.003339 0.015044 -0.002320 15 H -0.002139 -0.003635 0.000053 -0.000317 0.007301 0.002337 16 O -0.002618 0.094100 0.007668 0.004201 -0.417292 -0.033315 17 O 0.010406 0.004064 0.016346 -0.002507 -0.082610 -0.003681 18 H -0.001084 0.005422 0.002192 -0.000081 0.042683 0.005816 19 O 0.003453 0.010883 0.005334 -0.003935 0.104031 0.080946 20 O -0.000763 -0.006333 -0.002988 0.001804 0.038083 -0.014060 7 8 9 10 11 12 1 H -0.051177 0.006783 0.026816 0.004184 0.004879 -0.011447 2 C 0.129430 -0.041478 0.022443 -0.001664 0.017866 -0.009605 3 H -0.009626 -0.062232 -0.010200 -0.007191 0.000607 -0.003498 4 H 0.026807 0.009354 0.007627 0.004127 0.001731 0.003457 5 C -0.205281 -0.161019 -0.129445 -0.037277 -0.052413 -0.013999 6 H -0.144757 -0.041291 -0.092941 -0.064937 -0.017699 -0.006411 7 C 6.393078 0.285175 -0.400443 -0.081604 -0.183133 0.019019 8 H 0.285175 0.741871 -0.067734 0.017935 -0.037391 0.013394 9 C -0.400443 -0.067734 6.123189 0.485433 0.523427 -0.040105 10 H -0.081604 0.017935 0.485433 0.506073 -0.021978 -0.003192 11 H -0.183133 -0.037391 0.523427 -0.021978 0.625377 -0.093502 12 C 0.019019 0.013394 -0.040105 -0.003192 -0.093502 5.873079 13 H 0.005077 -0.015229 0.013216 -0.000847 -0.014775 0.404636 14 H -0.029580 0.003305 0.028734 0.011623 0.003469 0.317810 15 H 0.017857 0.002424 -0.064097 -0.023275 -0.024628 0.462371 16 O 0.084937 0.045741 0.007645 0.000572 0.000361 0.000578 17 O -0.007386 -0.048788 0.001510 -0.001996 -0.000128 0.005307 18 H -0.001598 -0.009092 -0.004861 -0.001014 -0.000403 -0.001951 19 O -0.371071 -0.077348 0.071789 -0.007791 0.087987 0.007755 20 O -0.141365 0.053941 -0.003242 0.003540 -0.011366 0.002251 13 14 15 16 17 18 1 H -0.002438 -0.003549 -0.002139 -0.002618 0.010406 -0.001084 2 C -0.000801 0.001948 -0.003635 0.094100 0.004064 0.005422 3 H 0.002917 -0.008216 0.000053 0.007668 0.016346 0.002192 4 H -0.000249 0.003339 -0.000317 0.004201 -0.002507 -0.000081 5 C 0.009082 0.015044 0.007301 -0.417292 -0.082610 0.042683 6 H 0.001673 -0.002320 0.002337 -0.033315 -0.003681 0.005816 7 C 0.005077 -0.029580 0.017857 0.084937 -0.007386 -0.001598 8 H -0.015229 0.003305 0.002424 0.045741 -0.048788 -0.009092 9 C 0.013216 0.028734 -0.064097 0.007645 0.001510 -0.004861 10 H -0.000847 0.011623 -0.023275 0.000572 -0.001996 -0.001014 11 H -0.014775 0.003469 -0.024628 0.000361 -0.000128 -0.000403 12 C 0.404636 0.317810 0.462371 0.000578 0.005307 -0.001951 13 H 0.378501 -0.001232 0.021677 -0.000223 0.000095 0.000090 14 H -0.001232 0.358987 -0.023269 -0.000366 -0.000385 -0.000688 15 H 0.021677 -0.023269 0.413611 -0.000190 0.000518 0.000052 16 O -0.000223 -0.000366 -0.000190 8.914869 -0.202555 0.020269 17 O 0.000095 -0.000385 0.000518 -0.202555 8.537728 0.165985 18 H 0.000090 -0.000688 0.000052 0.020269 0.165985 0.547980 19 O -0.002129 0.001199 -0.003461 -0.024064 0.011339 -0.001972 20 O -0.002517 0.000589 -0.000083 -0.008579 -0.000320 -0.012342 19 20 1 H 0.003453 -0.000763 2 C 0.010883 -0.006333 3 H 0.005334 -0.002988 4 H -0.003935 0.001804 5 C 0.104031 0.038083 6 H 0.080946 -0.014060 7 C -0.371071 -0.141365 8 H -0.077348 0.053941 9 C 0.071789 -0.003242 10 H -0.007791 0.003540 11 H 0.087987 -0.011366 12 C 0.007755 0.002251 13 H -0.002129 -0.002517 14 H 0.001199 0.000589 15 H -0.003461 -0.000083 16 O -0.024064 -0.008579 17 O 0.011339 -0.000320 18 H -0.001972 -0.012342 19 O 8.702990 -0.266803 20 O -0.266803 8.750076 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003019 -0.003277 0.003805 -0.006407 -0.003629 0.007340 2 C -0.003277 -0.003070 -0.000850 -0.002194 0.032098 0.001636 3 H 0.003805 -0.000850 0.006741 -0.008810 -0.009373 0.006770 4 H -0.006407 -0.002194 -0.008810 0.021215 0.016170 -0.016853 5 C -0.003629 0.032098 -0.009373 0.016170 -0.037279 -0.062694 6 H 0.007340 0.001636 0.006770 -0.016853 -0.062694 0.080816 7 C 0.002369 -0.004610 0.003146 -0.004024 0.038365 -0.008359 8 H 0.001178 -0.006756 0.002174 -0.001423 0.024755 0.010429 9 C -0.001640 -0.004034 -0.001644 0.000770 0.006316 -0.016090 10 H -0.000825 -0.002709 -0.000209 0.000711 0.014120 -0.004223 11 H -0.001109 -0.001838 -0.000583 0.000365 0.005790 -0.005319 12 C -0.000740 -0.000318 -0.000747 0.000725 0.001840 -0.002507 13 H -0.000523 -0.001000 -0.000389 0.000160 0.001519 -0.000728 14 H 0.000056 0.000965 0.000017 0.000274 -0.000482 -0.000014 15 H -0.000148 0.000405 -0.000202 0.000099 -0.001618 -0.000573 16 O -0.000626 -0.000094 -0.001434 0.002926 0.002090 -0.001519 17 O 0.000308 0.000346 0.000790 -0.001262 -0.005463 0.003140 18 H 0.000048 0.000579 -0.000096 0.000155 -0.000499 -0.000750 19 O 0.000480 0.000996 0.000598 -0.001179 -0.024639 0.027977 20 O -0.000323 0.000287 -0.000423 0.000821 0.005199 -0.012326 7 8 9 10 11 12 1 H 0.002369 0.001178 -0.001640 -0.000825 -0.001109 -0.000740 2 C -0.004610 -0.006756 -0.004034 -0.002709 -0.001838 -0.000318 3 H 0.003146 0.002174 -0.001644 -0.000209 -0.000583 -0.000747 4 H -0.004024 -0.001423 0.000770 0.000711 0.000365 0.000725 5 C 0.038365 0.024755 0.006316 0.014120 0.005790 0.001840 6 H -0.008359 0.010429 -0.016090 -0.004223 -0.005319 -0.002507 7 C 0.082548 0.032997 -0.078273 0.000272 -0.032642 -0.014016 8 H 0.032997 0.008022 -0.033990 -0.006163 -0.007400 -0.003167 9 C -0.078273 -0.033990 0.075021 0.005018 0.018822 0.007197 10 H 0.000272 -0.006163 0.005018 -0.007421 -0.002185 0.001367 11 H -0.032642 -0.007400 0.018822 -0.002185 0.008383 0.008130 12 C -0.014016 -0.003167 0.007197 0.001367 0.008130 0.000137 13 H -0.014352 -0.004913 0.007871 0.000791 0.004007 -0.000045 14 H 0.006104 0.001766 -0.003406 0.000117 -0.002424 -0.000532 15 H -0.005749 -0.000006 0.003628 0.002107 0.004040 0.000151 16 O -0.004818 -0.000811 0.000873 -0.000082 0.000098 0.000130 17 O 0.001893 0.001294 -0.000958 -0.000126 -0.000183 -0.000111 18 H 0.000390 0.000663 0.000226 0.000019 0.000098 0.000031 19 O -0.050448 -0.019278 0.031359 -0.000328 0.007020 0.002551 20 O 0.028701 0.004622 -0.010268 -0.000211 -0.001571 -0.000635 13 14 15 16 17 18 1 H -0.000523 0.000056 -0.000148 -0.000626 0.000308 0.000048 2 C -0.001000 0.000965 0.000405 -0.000094 0.000346 0.000579 3 H -0.000389 0.000017 -0.000202 -0.001434 0.000790 -0.000096 4 H 0.000160 0.000274 0.000099 0.002926 -0.001262 0.000155 5 C 0.001519 -0.000482 -0.001618 0.002090 -0.005463 -0.000499 6 H -0.000728 -0.000014 -0.000573 -0.001519 0.003140 -0.000750 7 C -0.014352 0.006104 -0.005749 -0.004818 0.001893 0.000390 8 H -0.004913 0.001766 -0.000006 -0.000811 0.001294 0.000663 9 C 0.007871 -0.003406 0.003628 0.000873 -0.000958 0.000226 10 H 0.000791 0.000117 0.002107 -0.000082 -0.000126 0.000019 11 H 0.004007 -0.002424 0.004040 0.000098 -0.000183 0.000098 12 C -0.000045 -0.000532 0.000151 0.000130 -0.000111 0.000031 13 H 0.007440 -0.003542 0.001461 0.000119 -0.000095 -0.000056 14 H -0.003542 0.003293 -0.001479 -0.000049 0.000003 0.000054 15 H 0.001461 -0.001479 -0.003075 0.000024 -0.000007 -0.000020 16 O 0.000119 -0.000049 0.000024 0.008456 -0.000413 -0.000118 17 O -0.000095 0.000003 -0.000007 -0.000413 0.000755 -0.000734 18 H -0.000056 0.000054 -0.000020 -0.000118 -0.000734 0.000349 19 O 0.002609 -0.000492 0.000862 0.003046 0.001439 -0.001163 20 O -0.000678 0.000029 0.000061 -0.002496 -0.002686 -0.000250 19 20 1 H 0.000480 -0.000323 2 C 0.000996 0.000287 3 H 0.000598 -0.000423 4 H -0.001179 0.000821 5 C -0.024639 0.005199 6 H 0.027977 -0.012326 7 C -0.050448 0.028701 8 H -0.019278 0.004622 9 C 0.031359 -0.010268 10 H -0.000328 -0.000211 11 H 0.007020 -0.001571 12 C 0.002551 -0.000635 13 H 0.002609 -0.000678 14 H -0.000492 0.000029 15 H 0.000862 0.000061 16 O 0.003046 -0.002496 17 O 0.001439 -0.002686 18 H -0.001163 -0.000250 19 O 0.483468 -0.162908 20 O -0.162908 0.843596 Mulliken charges and spin densities: 1 2 1 H 0.322494 -0.000644 2 C -1.035286 0.006562 3 H 0.273755 -0.000717 4 H 0.176324 0.002239 5 C 0.516386 0.002587 6 H 0.327533 0.006152 7 C 0.665642 -0.020505 8 H 0.381678 0.003998 9 C -0.498762 0.006799 10 H 0.219279 0.000039 11 H 0.191712 0.001501 12 C -0.925946 -0.000557 13 H 0.203476 -0.000343 14 H 0.323557 0.000258 15 H 0.216893 -0.000038 16 O -0.491738 0.005304 17 O -0.402942 -0.002070 18 H 0.244599 -0.001074 19 O -0.329129 0.301971 20 O -0.379525 0.688541 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262713 0.007439 5 C 0.843919 0.008739 7 C 1.047320 -0.016507 9 C -0.087772 0.008339 12 C -0.182019 -0.000680 16 O -0.491738 0.005304 17 O -0.158343 -0.003144 19 O -0.329129 0.301971 20 O -0.379525 0.688541 APT charges: 1 1 H 0.006916 2 C -0.017508 3 H 0.016951 4 H 0.003425 5 C 0.411848 6 H -0.023433 7 C 0.293382 8 H -0.009433 9 C 0.071633 10 H -0.023257 11 H 0.000129 12 C 0.058364 13 H -0.011108 14 H -0.003947 15 H -0.014231 16 O -0.341001 17 O -0.300827 18 H 0.293786 19 O -0.282048 20 O -0.129642 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.009784 5 C 0.388415 7 C 0.283949 9 C 0.048505 12 C 0.029078 16 O -0.341001 17 O -0.007041 19 O -0.282048 20 O -0.129642 Electronic spatial extent (au): = 1308.2759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7356 Y= 1.0413 Z= 0.0652 Tot= 3.8786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3749 YY= -58.3405 ZZ= -53.0597 XY= 0.7627 XZ= -0.9692 YZ= -2.7203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1165 YY= -2.0821 ZZ= 3.1987 XY= 0.7627 XZ= -0.9692 YZ= -2.7203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3362 YYY= 4.5363 ZZZ= 0.5385 XYY= 0.7333 XXY= -11.0402 XXZ= 1.7343 XZZ= -6.4283 YZZ= -4.0940 YYZ= -0.0047 XYZ= 2.9635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.2878 YYYY= -581.4449 ZZZZ= -175.5699 XXXY= 16.8938 XXXZ= -16.6129 YYYX= -16.6128 YYYZ= -2.9191 ZZZX= -7.8692 ZZZY= -3.6957 XXYY= -251.1211 XXZZ= -179.4656 YYZZ= -125.2222 XXYZ= -7.9528 YYXZ= 0.2025 ZZXY= 4.2999 N-N= 5.131608428150D+02 E-N=-2.192969995410D+03 KE= 4.950173801929D+02 Exact polarizability: 90.789 4.797 82.634 -3.828 -1.619 73.358 Approx polarizability: 90.096 4.624 84.856 -6.748 -1.847 88.223 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.32882 -0.11733 -0.10968 2 C(13) 0.00277 3.11245 1.11060 1.03820 3 H(1) -0.00007 -0.30745 -0.10970 -0.10255 4 H(1) 0.00016 0.69990 0.24974 0.23346 5 C(13) 0.01019 11.45831 4.08861 3.82208 6 H(1) -0.00017 -0.76186 -0.27185 -0.25413 7 C(13) -0.01030 -11.58169 -4.13264 -3.86324 8 H(1) 0.00239 10.67459 3.80896 3.56066 9 C(13) 0.00268 3.01570 1.07608 1.00593 10 H(1) -0.00003 -0.12933 -0.04615 -0.04314 11 H(1) -0.00018 -0.80966 -0.28891 -0.27007 12 C(13) -0.00004 -0.04260 -0.01520 -0.01421 13 H(1) 0.00010 0.46814 0.16704 0.15615 14 H(1) 0.00000 0.00610 0.00218 0.00203 15 H(1) 0.00011 0.49332 0.17603 0.16455 16 O(17) 0.00041 -0.24840 -0.08863 -0.08286 17 O(17) 0.00030 -0.18361 -0.06552 -0.06125 18 H(1) 0.00019 0.83633 0.29842 0.27897 19 O(17) 0.04177 -25.31888 -9.03441 -8.44547 20 O(17) 0.04130 -25.03796 -8.93417 -8.35177 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000315 0.002121 -0.001806 2 Atom -0.004079 0.008210 -0.004132 3 Atom -0.001869 0.002866 -0.000998 4 Atom -0.001309 0.002810 -0.001501 5 Atom -0.009566 0.023755 -0.014189 6 Atom -0.005437 0.004817 0.000620 7 Atom 0.000710 0.011690 -0.012400 8 Atom -0.002617 0.004986 -0.002369 9 Atom 0.008017 -0.001051 -0.006966 10 Atom 0.002278 -0.000239 -0.002039 11 Atom 0.011432 -0.005423 -0.006009 12 Atom 0.002267 -0.000326 -0.001941 13 Atom 0.002123 -0.001301 -0.000821 14 Atom 0.000763 0.000424 -0.001187 15 Atom 0.001712 -0.000592 -0.001120 16 Atom -0.019387 0.039605 -0.020218 17 Atom -0.000903 0.002600 -0.001697 18 Atom -0.004666 0.006956 -0.002290 19 Atom 0.024872 -0.194456 0.169584 20 Atom 0.086966 -0.371254 0.284288 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001942 -0.000272 -0.000280 2 Atom 0.003423 0.000658 0.002652 3 Atom 0.001073 0.000328 0.001423 4 Atom 0.000046 0.000199 -0.000452 5 Atom -0.011675 0.002611 -0.009612 6 Atom 0.001119 -0.000578 -0.006731 7 Atom 0.008995 0.001766 0.002794 8 Atom 0.010046 0.006141 0.011146 9 Atom 0.009861 -0.001631 -0.001196 10 Atom 0.003942 -0.002285 -0.001859 11 Atom 0.002196 -0.002636 -0.000497 12 Atom 0.002572 0.000687 0.000399 13 Atom 0.001759 0.002101 0.000865 14 Atom 0.002006 0.000726 0.000651 15 Atom 0.001221 0.000327 0.000141 16 Atom -0.013611 -0.000028 -0.004937 17 Atom -0.000204 0.000033 0.006987 18 Atom -0.010379 -0.006970 0.012190 19 Atom -0.714489 0.971089 -0.773854 20 Atom -1.334418 1.683209 -1.381962 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.991 -0.353 -0.330 0.2213 -0.0394 0.9744 1 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 0.8465 -0.4884 -0.2120 Bcc 0.0032 1.720 0.614 0.574 0.4842 0.8718 -0.0747 Baa -0.0050 -0.667 -0.238 -0.222 0.9584 -0.2683 0.0968 2 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 -0.1441 -0.1627 0.9761 Bcc 0.0096 1.294 0.462 0.432 0.2462 0.9495 0.1946 Baa -0.0021 -1.121 -0.400 -0.374 0.9787 -0.2031 -0.0292 3 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 -0.0347 -0.3043 0.9520 Bcc 0.0036 1.903 0.679 0.635 0.2022 0.9307 0.3048 Baa -0.0017 -0.888 -0.317 -0.296 -0.4958 0.0924 0.8635 4 H(1) Bbb -0.0012 -0.637 -0.227 -0.212 0.8684 0.0459 0.4937 Bcc 0.0029 1.525 0.544 0.509 0.0060 0.9947 -0.1029 Baa -0.0165 -2.213 -0.790 -0.738 0.0485 0.2453 0.9682 5 C(13) Bbb -0.0132 -1.772 -0.632 -0.591 0.9554 0.2715 -0.1166 Bcc 0.0297 3.985 1.422 1.329 -0.2915 0.9307 -0.2212 Baa -0.0056 -2.972 -1.060 -0.991 0.9843 -0.1574 -0.0793 6 H(1) Bbb -0.0043 -2.295 -0.819 -0.765 0.1566 0.5741 0.8037 Bcc 0.0099 5.266 1.879 1.757 0.0810 0.8035 -0.5897 Baa -0.0128 -1.714 -0.612 -0.572 -0.0721 -0.0870 0.9936 7 C(13) Bbb -0.0043 -0.582 -0.208 -0.194 0.8703 -0.4920 0.0201 Bcc 0.0171 2.296 0.819 0.766 0.4872 0.8662 0.1112 Baa -0.0108 -5.750 -2.052 -1.918 -0.3525 0.6796 -0.6434 8 H(1) Bbb -0.0086 -4.564 -1.629 -1.522 0.8081 -0.1258 -0.5755 Bcc 0.0193 10.314 3.680 3.441 0.4720 0.7227 0.5048 Baa -0.0074 -0.997 -0.356 -0.332 -0.4575 0.7855 0.4168 9 C(13) Bbb -0.0071 -0.952 -0.340 -0.318 0.2976 -0.3065 0.9042 Bcc 0.0145 1.949 0.696 0.650 0.8380 0.5376 -0.0935 Baa -0.0032 -1.734 -0.619 -0.578 -0.2602 0.7307 0.6312 10 H(1) Bbb -0.0030 -1.578 -0.563 -0.526 0.5991 -0.3905 0.6990 Bcc 0.0062 3.312 1.182 1.105 0.7572 0.5600 -0.3361 Baa -0.0064 -3.435 -1.226 -1.146 0.1152 0.2241 0.9677 11 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.1557 0.9663 -0.2052 Bcc 0.0121 6.461 2.305 2.155 0.9811 0.1270 -0.1462 Baa -0.0021 -0.275 -0.098 -0.092 -0.1873 0.0524 0.9809 12 C(13) Bbb -0.0019 -0.256 -0.091 -0.085 -0.5024 0.8530 -0.1415 Bcc 0.0040 0.531 0.190 0.177 0.8441 0.5193 0.1334 Baa -0.0020 -1.092 -0.390 -0.364 -0.4354 0.8927 0.1167 13 H(1) Bbb -0.0019 -1.015 -0.362 -0.338 -0.3432 -0.2844 0.8952 Bcc 0.0039 2.106 0.752 0.703 0.8323 0.3497 0.4302 Baa -0.0014 -0.765 -0.273 -0.255 -0.5711 0.3578 0.7388 14 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 -0.4014 0.6633 -0.6316 Bcc 0.0028 1.517 0.541 0.506 0.7160 0.6572 0.2352 Baa -0.0012 -0.617 -0.220 -0.206 -0.0992 -0.0329 0.9945 15 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 -0.3952 0.9185 -0.0090 Bcc 0.0023 1.214 0.433 0.405 0.9132 0.3940 0.1041 Baa -0.0229 1.656 0.591 0.552 0.8770 0.2246 0.4247 16 O(17) Bbb -0.0201 1.453 0.518 0.485 -0.4308 -0.0236 0.9021 Bcc 0.0430 -3.109 -1.109 -1.037 -0.2126 0.9742 -0.0760 Baa -0.0069 0.497 0.177 0.166 -0.0248 -0.5942 0.8039 17 O(17) Bbb -0.0009 0.065 0.023 0.022 0.9996 -0.0013 0.0299 Bcc 0.0078 -0.562 -0.200 -0.187 -0.0167 0.8043 0.5940 Baa -0.0108 -5.779 -2.062 -1.928 0.5980 0.6603 -0.4543 18 H(1) Bbb -0.0105 -5.624 -2.007 -1.876 0.6746 -0.1085 0.7302 Bcc 0.0214 11.403 4.069 3.804 -0.4328 0.7431 0.5103 Baa -0.8766 63.432 22.634 21.159 0.7234 -0.0251 -0.6900 19 O(17) Bbb -0.7903 57.189 20.406 19.076 0.3558 0.8700 0.3414 Bcc 1.6670 -120.621 -43.041 -40.235 0.5917 -0.4925 0.6382 Baa -1.5109 109.331 39.012 36.469 0.8014 0.4087 -0.4367 20 O(17) Bbb -1.4637 105.910 37.791 35.328 -0.0397 0.7649 0.6430 Bcc 2.9746 -215.241 -76.803 -71.797 0.5968 -0.4979 0.6292 --------------------------------------------------------------------------------- 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 --- -10.9568 -4.9135 -0.0008 -0.0008 -0.0004 3.4089 Low frequencies --- 75.7851 93.8570 135.7477 Diagonal vibrational polarizability: 27.4329689 6.6595886 8.4169901 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 -- 75.7790 93.8508 135.7399 Red. masses -- 3.5325 2.5698 6.7986 Frc consts -- 0.0120 0.0133 0.0738 IR Inten -- 0.6035 1.1337 1.9293 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.05 0.29 -0.01 0.06 0.11 -0.01 0.07 0.00 2 6 -0.07 0.02 0.15 0.02 -0.02 0.16 0.04 0.00 0.13 3 1 -0.21 -0.05 0.15 0.09 -0.12 0.17 0.20 -0.15 0.14 4 1 -0.01 0.05 0.11 -0.05 -0.02 0.27 -0.04 0.04 0.32 5 6 0.00 0.05 0.00 0.05 0.00 0.06 0.02 0.05 0.00 6 1 0.09 0.12 0.01 0.13 0.06 0.06 0.03 0.15 -0.01 7 6 0.03 0.06 0.00 0.01 -0.04 0.05 -0.05 -0.04 -0.09 8 1 0.09 0.10 0.01 0.03 -0.05 0.06 -0.11 -0.15 -0.10 9 6 0.00 0.06 -0.11 0.01 -0.10 0.03 -0.03 -0.08 0.01 10 1 -0.04 0.26 0.00 -0.04 -0.33 -0.11 0.04 -0.19 -0.04 11 1 -0.06 0.09 -0.35 0.01 -0.15 0.27 -0.01 -0.10 0.16 12 6 0.10 -0.20 -0.06 0.06 0.16 -0.16 -0.12 0.04 0.02 13 1 0.17 -0.40 -0.18 0.08 0.41 0.00 -0.25 0.19 0.10 14 1 0.12 -0.25 0.19 0.13 0.23 -0.42 -0.08 0.09 -0.17 15 1 0.08 -0.13 -0.14 0.05 0.02 -0.20 -0.08 -0.07 0.14 16 8 0.00 -0.02 -0.11 0.04 -0.01 -0.06 0.01 0.05 -0.04 17 8 -0.13 -0.03 -0.14 -0.08 -0.03 -0.08 -0.03 0.20 -0.05 18 1 -0.02 -0.03 -0.12 -0.06 -0.03 -0.09 -0.14 0.23 0.07 19 8 0.01 0.03 0.09 -0.03 -0.01 0.04 -0.14 0.05 -0.23 20 8 0.06 0.04 0.17 -0.08 0.04 -0.02 0.29 -0.29 0.24 4 5 6 A A A Frequencies -- 159.2212 203.1163 219.1834 Red. masses -- 4.5209 1.5751 2.6484 Frc consts -- 0.0675 0.0383 0.0750 IR Inten -- 8.3324 1.2521 0.1200 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.05 0.00 0.07 -0.05 -0.05 0.23 -0.22 0.18 2 6 0.05 0.10 -0.06 0.10 -0.05 0.03 0.09 0.03 -0.09 3 1 -0.02 0.13 -0.07 0.20 -0.11 0.04 -0.21 0.27 -0.11 4 1 0.10 0.11 -0.13 0.08 -0.01 0.14 0.36 0.06 -0.45 5 6 0.03 0.10 -0.06 0.02 -0.01 -0.01 -0.01 0.02 0.06 6 1 0.02 0.10 -0.06 0.03 0.01 -0.01 0.00 -0.08 0.07 7 6 -0.03 0.08 -0.04 -0.01 -0.04 -0.02 -0.04 0.01 0.10 8 1 -0.05 0.10 -0.04 0.01 -0.02 -0.01 -0.06 -0.03 0.10 9 6 -0.02 -0.06 0.03 -0.02 0.04 -0.04 -0.05 0.01 0.05 10 1 0.07 -0.18 -0.02 -0.07 0.09 -0.01 -0.12 -0.02 0.03 11 1 -0.08 -0.11 0.17 0.06 0.07 -0.08 -0.08 0.01 0.04 12 6 -0.05 -0.01 0.03 -0.09 0.08 0.00 0.09 0.00 -0.07 13 1 -0.25 0.17 0.13 0.25 -0.21 -0.16 0.29 -0.05 -0.08 14 1 0.09 0.07 -0.18 -0.46 -0.09 0.33 0.10 -0.02 0.03 15 1 -0.02 -0.24 0.16 -0.12 0.57 -0.14 0.04 0.06 -0.26 16 8 0.03 0.09 -0.03 0.02 0.06 -0.02 -0.03 0.14 0.02 17 8 0.10 -0.36 0.00 0.03 -0.04 -0.02 -0.13 -0.03 0.00 18 1 0.27 -0.43 -0.28 0.04 -0.05 -0.08 -0.20 -0.06 -0.12 19 8 -0.13 0.10 -0.02 -0.02 -0.05 0.03 0.02 0.00 0.01 20 8 0.01 0.03 0.15 -0.03 0.00 0.04 0.05 -0.16 -0.05 7 8 9 A A A Frequencies -- 229.7728 269.6892 301.4531 Red. masses -- 1.7064 1.5052 4.6678 Frc consts -- 0.0531 0.0645 0.2499 IR Inten -- 0.9821 0.4519 7.1586 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.34 0.18 -0.22 0.52 0.26 -0.40 0.04 2 6 0.10 -0.06 0.00 0.00 -0.06 0.08 0.18 -0.11 -0.06 3 1 0.50 -0.20 0.02 -0.48 -0.01 0.06 0.07 0.04 -0.07 4 1 -0.05 0.00 0.34 0.31 0.02 -0.25 0.42 -0.01 -0.25 5 6 -0.04 0.00 -0.02 -0.01 -0.01 -0.03 0.00 -0.07 0.07 6 1 -0.07 0.01 -0.02 0.00 0.03 -0.03 -0.11 -0.09 0.06 7 6 -0.03 0.02 -0.01 -0.01 -0.02 -0.05 0.09 -0.05 -0.07 8 1 -0.02 0.07 -0.01 0.02 0.01 -0.04 0.14 -0.16 -0.06 9 6 -0.03 0.08 -0.03 -0.01 0.04 -0.06 0.10 0.03 -0.06 10 1 -0.03 0.16 0.01 -0.02 0.08 -0.03 0.12 0.08 -0.04 11 1 -0.03 0.10 -0.12 0.03 0.06 -0.08 0.17 0.05 -0.08 12 6 -0.01 -0.01 0.01 -0.07 0.04 -0.01 -0.02 0.05 0.04 13 1 -0.29 0.14 0.08 -0.28 0.16 0.05 -0.19 0.09 0.05 14 1 0.25 0.09 -0.18 0.05 0.10 -0.15 -0.02 0.07 -0.03 15 1 0.02 -0.35 0.14 -0.03 -0.15 0.14 0.03 0.00 0.21 16 8 -0.05 0.08 0.00 -0.01 0.04 -0.01 -0.01 -0.10 0.09 17 8 -0.05 -0.02 0.00 0.07 0.02 0.00 -0.28 -0.04 0.04 18 1 -0.04 -0.04 -0.07 0.05 0.02 -0.01 -0.04 -0.03 0.13 19 8 0.08 -0.06 0.07 0.03 -0.07 0.04 -0.06 0.07 -0.14 20 8 0.01 -0.03 -0.01 -0.01 0.00 0.01 0.04 0.21 0.08 10 11 12 A A A Frequencies -- 348.7725 363.7539 423.8915 Red. masses -- 3.5809 2.7902 3.7822 Frc consts -- 0.2566 0.2175 0.4004 IR Inten -- 1.5892 1.2436 6.6306 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.19 0.00 -0.04 0.25 -0.15 -0.20 0.31 -0.06 2 6 0.07 -0.10 0.00 0.01 0.14 -0.04 -0.14 0.01 -0.04 3 1 0.10 -0.11 0.01 0.06 0.35 -0.06 -0.16 0.04 -0.04 4 1 0.14 -0.03 0.02 -0.14 -0.04 -0.16 -0.39 -0.19 -0.04 5 6 0.01 -0.06 0.00 0.13 0.01 0.14 0.04 -0.06 0.02 6 1 0.10 -0.12 0.01 0.19 -0.04 0.15 0.02 -0.07 0.01 7 6 -0.07 0.00 0.10 0.05 -0.05 0.09 0.06 -0.15 -0.06 8 1 -0.14 -0.05 0.09 0.16 -0.13 0.11 0.06 -0.26 -0.06 9 6 -0.07 0.22 0.07 -0.04 0.04 -0.13 0.14 0.07 0.00 10 1 -0.21 0.44 0.17 -0.17 0.24 -0.03 0.10 0.25 0.10 11 1 0.01 0.29 -0.21 0.04 0.10 -0.33 0.29 0.14 -0.17 12 6 0.13 0.05 0.01 -0.15 -0.01 -0.04 0.15 0.05 0.07 13 1 0.13 0.08 0.03 -0.41 0.05 -0.02 0.11 0.08 0.09 14 1 0.40 0.12 0.02 -0.10 0.02 -0.14 0.20 0.07 0.03 15 1 0.08 -0.19 -0.14 -0.08 -0.13 0.19 0.15 -0.02 0.08 16 8 0.03 -0.14 -0.05 0.14 -0.05 0.02 0.00 0.22 0.01 17 8 0.13 0.00 -0.04 -0.03 0.00 -0.03 -0.03 -0.01 0.01 18 1 0.02 0.02 0.04 -0.09 0.01 0.00 -0.06 -0.04 -0.16 19 8 -0.17 0.08 -0.07 -0.03 -0.02 0.03 -0.10 -0.16 -0.08 20 8 -0.08 -0.05 0.02 -0.04 -0.07 -0.02 -0.07 0.00 0.08 13 14 15 A A A Frequencies -- 493.3489 521.8360 578.7325 Red. masses -- 4.6192 1.1250 3.6652 Frc consts -- 0.6624 0.1805 0.7233 IR Inten -- 17.0354 108.3779 23.3580 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.00 0.05 0.00 -0.01 0.03 -0.05 -0.07 0.05 2 6 0.10 0.17 0.03 0.00 -0.02 0.00 -0.05 -0.16 -0.02 3 1 0.10 0.13 0.03 -0.02 -0.07 0.00 -0.10 -0.31 -0.01 4 1 0.26 0.32 0.04 0.00 0.00 0.02 -0.08 -0.14 0.08 5 6 -0.03 0.18 -0.09 0.01 -0.01 -0.03 0.01 -0.07 -0.04 6 1 -0.16 0.36 -0.11 -0.03 0.01 -0.03 0.00 -0.21 -0.03 7 6 0.01 0.08 -0.19 0.02 0.03 -0.02 0.11 0.09 0.08 8 1 0.01 0.23 -0.19 -0.01 0.09 -0.02 0.29 0.23 0.10 9 6 0.13 0.02 -0.03 0.04 0.00 -0.02 0.16 -0.04 -0.12 10 1 0.28 -0.02 -0.03 0.06 -0.01 -0.03 0.15 -0.03 -0.11 11 1 0.13 0.01 0.05 0.02 -0.01 -0.01 0.10 -0.05 -0.09 12 6 0.10 0.05 0.06 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.10 0.02 0.04 -0.03 0.00 0.00 -0.19 0.00 -0.01 14 1 0.07 0.03 0.09 -0.03 0.00 0.00 -0.18 -0.03 -0.03 15 1 0.11 0.08 0.09 0.02 0.03 0.05 0.09 0.13 0.28 16 8 0.01 -0.16 0.04 0.02 -0.01 0.01 -0.02 0.08 0.01 17 8 -0.08 0.02 0.03 0.03 -0.01 0.03 -0.04 0.01 0.00 18 1 0.20 0.04 0.21 -0.96 -0.01 -0.21 0.46 0.00 0.07 19 8 -0.09 -0.13 0.08 -0.02 0.03 0.02 -0.08 0.21 0.10 20 8 -0.16 -0.18 -0.01 -0.01 -0.01 0.00 -0.06 -0.15 -0.06 16 17 18 A A A Frequencies -- 632.9106 771.7956 860.8735 Red. masses -- 3.3839 1.3075 2.0819 Frc consts -- 0.7986 0.4589 0.9090 IR Inten -- 1.6091 3.0513 6.4741 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.36 -0.23 -0.04 -0.07 -0.07 0.13 0.38 0.28 2 6 0.01 0.07 0.03 -0.02 -0.04 0.00 0.08 0.13 -0.02 3 1 0.28 0.38 0.01 0.02 0.08 -0.01 -0.12 -0.30 0.01 4 1 0.23 0.18 -0.10 -0.05 -0.11 -0.07 0.03 0.24 0.26 5 6 -0.18 0.03 0.18 0.00 -0.02 0.07 0.05 -0.03 -0.12 6 1 0.03 0.08 0.19 0.03 0.01 0.06 0.08 -0.32 -0.10 7 6 0.06 -0.06 0.08 0.01 0.05 -0.03 0.04 -0.06 0.13 8 1 0.25 -0.23 0.10 0.10 -0.02 -0.02 0.01 -0.12 0.12 9 6 0.12 -0.05 -0.07 -0.02 0.10 -0.04 0.01 0.03 -0.02 10 1 0.09 -0.04 -0.07 0.08 -0.41 -0.31 -0.16 -0.15 -0.15 11 1 0.14 -0.05 -0.06 -0.08 -0.02 0.54 0.11 0.01 0.17 12 6 0.03 0.01 0.02 0.00 0.03 0.00 0.00 0.02 -0.03 13 1 -0.09 0.01 0.01 -0.16 -0.29 -0.21 -0.20 -0.19 -0.17 14 1 -0.10 -0.01 -0.02 0.22 -0.01 0.36 0.08 -0.02 0.20 15 1 0.09 0.09 0.21 0.01 -0.16 0.05 0.05 -0.08 0.14 16 8 -0.21 -0.02 -0.11 0.03 0.01 0.01 -0.11 -0.03 -0.05 17 8 0.14 0.00 -0.07 0.01 0.00 -0.02 -0.02 0.00 0.07 18 1 -0.12 0.01 -0.09 0.01 0.00 -0.02 -0.02 -0.01 0.05 19 8 -0.01 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.03 20 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 931.2243 952.8280 964.5374 Red. masses -- 2.3585 3.2905 1.7135 Frc consts -- 1.2050 1.7601 0.9392 IR Inten -- 5.0908 17.4073 8.7017 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.33 0.08 0.00 0.10 -0.02 0.01 -0.09 0.03 2 6 -0.09 0.01 -0.07 0.04 -0.05 0.02 -0.02 0.02 -0.02 3 1 0.03 -0.45 -0.02 -0.03 0.09 0.00 0.03 -0.11 0.00 4 1 0.23 0.46 0.28 -0.09 -0.23 -0.10 0.08 0.16 0.09 5 6 -0.10 0.07 -0.01 0.09 -0.03 0.03 -0.01 0.00 0.00 6 1 -0.21 -0.22 0.00 0.30 -0.07 0.06 -0.03 -0.07 0.00 7 6 0.05 0.08 0.13 0.10 0.29 0.06 0.15 -0.01 -0.02 8 1 0.00 -0.11 0.12 0.05 0.12 0.05 0.31 -0.05 -0.01 9 6 0.01 0.00 0.00 0.00 0.05 0.03 0.02 0.04 0.09 10 1 -0.10 -0.01 -0.01 0.24 0.05 0.07 0.24 0.09 0.15 11 1 -0.11 -0.03 -0.04 -0.49 -0.07 -0.03 0.20 0.08 0.15 12 6 0.02 -0.01 -0.02 -0.02 -0.07 -0.03 -0.15 -0.04 -0.03 13 1 -0.12 0.01 -0.02 0.03 0.19 0.13 0.24 -0.02 0.01 14 1 -0.14 -0.04 -0.05 -0.30 -0.07 -0.33 0.21 0.05 -0.06 15 1 0.08 0.10 0.18 0.00 0.20 0.01 -0.33 -0.26 -0.57 16 8 0.11 0.02 0.10 -0.08 -0.01 -0.10 -0.02 0.01 0.00 17 8 0.01 0.00 -0.10 -0.01 0.01 0.10 0.00 0.00 -0.01 18 1 0.00 0.01 -0.06 0.00 -0.01 0.01 -0.02 0.00 -0.02 19 8 -0.01 -0.10 -0.07 -0.04 -0.16 -0.10 -0.01 0.01 0.01 20 8 0.00 0.02 0.01 -0.02 0.01 0.02 -0.02 -0.02 0.00 22 23 24 A A A Frequencies -- 983.4555 1045.3003 1094.8322 Red. masses -- 3.0169 2.0187 2.9259 Frc consts -- 1.7192 1.2996 2.0663 IR Inten -- 3.5622 2.3652 15.7828 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.60 0.22 -0.05 -0.02 -0.13 -0.05 -0.13 -0.12 2 6 0.14 0.06 0.02 0.00 -0.05 0.04 -0.03 -0.08 -0.01 3 1 -0.19 0.04 0.02 0.03 0.22 0.01 0.02 0.00 -0.02 4 1 -0.19 -0.21 0.02 -0.05 -0.20 -0.17 -0.03 -0.14 -0.12 5 6 -0.02 -0.13 0.04 0.04 0.04 -0.06 0.14 0.13 -0.06 6 1 -0.28 -0.30 0.04 -0.04 0.32 -0.08 0.12 0.40 -0.08 7 6 -0.01 0.06 -0.04 0.00 0.01 0.06 0.16 0.02 0.04 8 1 0.08 0.05 -0.03 -0.42 0.17 0.02 0.22 0.08 0.05 9 6 -0.01 0.02 -0.02 0.13 0.02 0.13 -0.15 -0.11 -0.06 10 1 0.17 0.00 0.00 -0.11 0.08 0.13 -0.50 0.00 -0.06 11 1 -0.20 -0.04 0.02 0.34 0.10 0.05 -0.01 -0.04 -0.25 12 6 0.01 -0.02 0.02 -0.05 -0.02 -0.16 0.02 0.09 0.11 13 1 0.10 0.10 0.11 -0.34 -0.21 -0.30 0.12 -0.04 0.04 14 1 -0.06 0.00 -0.12 -0.13 -0.09 0.03 0.29 0.12 0.28 15 1 -0.01 0.07 -0.04 0.03 -0.07 0.12 -0.03 -0.13 -0.04 16 8 -0.10 -0.01 0.19 -0.05 0.00 0.07 -0.12 -0.01 0.09 17 8 0.06 -0.01 -0.22 0.01 0.00 -0.06 0.01 0.00 -0.06 18 1 -0.05 0.05 0.04 0.00 0.02 0.04 -0.06 0.03 0.07 19 8 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.03 -0.02 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1131.1995 1153.2979 1160.5092 Red. masses -- 2.3262 2.2316 2.1388 Frc consts -- 1.7537 1.7488 1.6971 IR Inten -- 5.8625 4.0692 5.5696 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.30 0.19 -0.01 -0.23 -0.02 0.03 0.30 0.06 2 6 0.06 -0.11 -0.13 -0.07 -0.01 -0.04 0.07 -0.03 -0.02 3 1 -0.35 -0.49 -0.11 0.07 -0.21 -0.03 -0.19 -0.01 -0.02 4 1 -0.26 -0.25 0.10 0.11 0.18 0.05 -0.15 -0.20 -0.01 5 6 -0.01 0.22 0.13 0.16 0.07 0.00 -0.14 0.04 0.01 6 1 0.04 0.17 0.14 0.30 0.12 0.01 -0.38 0.27 -0.03 7 6 -0.11 0.01 0.03 -0.01 -0.12 -0.06 0.17 -0.06 -0.05 8 1 0.00 -0.27 0.05 0.13 -0.29 -0.05 0.37 -0.09 -0.03 9 6 0.07 -0.02 -0.03 -0.04 0.14 0.04 -0.09 0.03 0.12 10 1 0.19 0.04 0.02 0.18 -0.11 -0.06 -0.32 -0.01 0.06 11 1 0.21 0.01 0.01 -0.32 0.03 0.22 -0.20 0.02 0.03 12 6 -0.03 0.00 0.00 0.05 -0.08 -0.04 0.05 -0.02 -0.05 13 1 0.07 -0.01 0.00 -0.10 0.15 0.10 -0.22 0.00 -0.06 14 1 0.08 0.02 0.01 -0.32 -0.11 -0.26 -0.22 -0.08 -0.03 15 1 -0.06 -0.06 -0.10 0.11 0.25 0.16 0.13 0.10 0.23 16 8 -0.02 -0.04 -0.02 -0.08 0.00 0.06 0.05 0.00 -0.05 17 8 0.01 0.00 0.00 0.01 -0.01 -0.04 0.00 0.01 0.03 18 1 -0.02 0.00 0.01 -0.04 0.02 0.09 0.00 -0.02 -0.08 19 8 0.02 -0.01 0.00 0.02 0.05 0.03 0.00 0.03 0.01 20 8 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1191.1192 1277.9317 1280.6349 Red. masses -- 2.2983 9.4511 1.3503 Frc consts -- 1.9211 9.0939 1.3048 IR Inten -- 3.8376 6.6207 1.5163 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.10 -0.14 -0.05 0.01 -0.12 -0.05 0.00 -0.13 2 6 0.03 -0.03 0.06 0.01 -0.02 0.06 0.01 -0.01 0.05 3 1 -0.03 0.27 0.03 0.01 0.17 0.04 0.01 0.13 0.03 4 1 -0.05 -0.21 -0.17 -0.01 -0.12 -0.11 0.00 -0.10 -0.11 5 6 -0.08 0.06 -0.16 -0.02 0.05 -0.06 -0.02 0.04 -0.09 6 1 -0.17 0.32 -0.19 0.09 -0.44 -0.02 0.19 -0.25 -0.05 7 6 -0.01 -0.08 0.18 -0.03 0.05 0.01 -0.06 0.02 0.00 8 1 0.05 -0.15 0.19 0.09 -0.27 0.01 0.47 -0.46 0.06 9 6 0.03 0.09 -0.11 0.01 -0.05 -0.01 -0.01 -0.04 0.04 10 1 0.23 -0.16 -0.22 -0.11 0.02 0.01 0.39 0.17 0.22 11 1 -0.06 0.00 0.24 -0.12 -0.06 -0.13 -0.17 -0.06 -0.12 12 6 -0.03 -0.07 0.07 -0.01 0.03 0.01 0.01 0.06 -0.05 13 1 0.25 0.18 0.25 0.04 -0.05 -0.03 -0.10 -0.11 -0.16 14 1 -0.01 0.01 -0.26 0.08 0.04 0.08 0.03 0.01 0.19 15 1 -0.09 0.11 -0.18 -0.02 -0.07 -0.01 0.05 -0.10 0.12 16 8 0.05 -0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 -0.01 19 8 -0.01 -0.01 -0.02 0.44 0.15 -0.27 -0.02 -0.01 0.03 20 8 0.01 0.01 0.00 -0.41 -0.14 0.27 0.03 0.01 -0.02 31 32 33 A A A Frequencies -- 1321.0196 1340.7639 1368.8685 Red. masses -- 1.1941 1.2474 1.3100 Frc consts -- 1.2277 1.3212 1.4463 IR Inten -- 1.3588 7.1220 0.2181 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 -0.10 0.04 0.03 0.10 0.03 0.13 0.09 2 6 0.01 -0.01 0.04 0.00 0.01 -0.04 0.01 0.00 -0.03 3 1 -0.01 0.06 0.03 0.02 -0.04 -0.03 0.01 0.03 -0.03 4 1 -0.01 -0.09 -0.08 0.01 0.09 0.09 0.05 0.11 0.10 5 6 0.00 0.06 -0.01 -0.01 -0.06 0.01 -0.07 -0.09 -0.03 6 1 0.10 -0.48 0.03 0.16 0.41 -0.01 0.59 0.42 -0.01 7 6 -0.02 0.04 -0.03 -0.07 -0.02 0.04 -0.01 0.08 -0.03 8 1 0.25 0.07 -0.01 0.52 0.53 0.11 0.03 -0.47 -0.02 9 6 -0.05 0.01 0.01 -0.06 -0.02 0.00 0.03 0.00 0.01 10 1 -0.29 -0.07 -0.08 0.28 0.09 0.12 -0.35 -0.06 -0.08 11 1 0.64 0.16 0.19 0.24 0.05 0.08 0.15 0.03 0.01 12 6 0.03 -0.06 0.01 0.02 0.00 -0.03 -0.01 -0.02 0.02 13 1 0.00 0.12 0.12 -0.02 0.03 0.00 0.03 0.00 0.03 14 1 -0.11 -0.06 -0.13 -0.02 -0.03 0.06 -0.03 0.00 -0.08 15 1 0.04 0.12 0.03 0.06 0.02 0.12 -0.03 0.00 -0.05 16 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 0.00 -0.02 -0.02 0.01 0.04 0.00 -0.01 -0.05 19 8 -0.01 -0.01 0.00 0.02 -0.01 -0.05 0.00 0.01 0.02 20 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1396.3104 1401.2833 1415.5756 Red. masses -- 1.3643 1.4381 1.2859 Frc consts -- 1.5672 1.6637 1.5182 IR Inten -- 10.4409 4.4640 11.0215 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.20 -0.02 -0.01 -0.10 -0.08 -0.07 0.50 0.23 2 6 0.02 -0.06 -0.01 0.01 0.02 0.01 -0.06 -0.13 -0.03 3 1 -0.10 0.18 -0.03 -0.06 -0.09 0.02 0.25 0.46 -0.06 4 1 0.07 0.07 0.12 -0.05 -0.06 -0.05 0.37 0.34 0.16 5 6 -0.10 0.07 0.00 0.01 0.02 -0.01 0.05 0.02 0.01 6 1 0.67 -0.28 0.09 0.03 -0.07 0.00 -0.27 -0.05 -0.01 7 6 0.06 -0.08 -0.01 -0.09 -0.03 -0.01 -0.03 0.01 0.00 8 1 -0.24 0.44 -0.04 0.50 0.29 0.05 0.14 -0.05 0.02 9 6 -0.01 0.01 0.00 0.14 0.04 0.06 0.02 0.00 0.00 10 1 0.13 -0.03 -0.01 -0.50 -0.19 -0.18 -0.09 0.02 0.00 11 1 -0.19 -0.03 -0.06 -0.39 -0.06 -0.22 -0.02 -0.01 0.02 12 6 0.01 0.02 0.01 -0.04 0.01 0.02 0.00 0.01 0.01 13 1 -0.06 -0.06 -0.05 0.07 -0.11 -0.05 -0.01 -0.06 -0.03 14 1 -0.04 0.01 -0.02 0.03 0.05 -0.13 -0.04 0.01 -0.06 15 1 -0.02 -0.05 -0.07 -0.08 -0.07 -0.10 -0.02 -0.04 -0.04 16 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 -0.03 0.01 0.06 -0.01 0.01 0.04 19 8 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1428.8340 1441.5380 1492.9834 Red. masses -- 1.2391 1.1224 1.0442 Frc consts -- 1.4904 1.3741 1.3714 IR Inten -- 5.5772 70.7172 2.6150 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.05 -0.08 0.01 0.01 0.03 0.20 -0.26 0.46 2 6 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.04 3 1 -0.07 -0.09 0.01 0.05 -0.01 0.00 0.27 0.28 -0.04 4 1 0.00 -0.01 -0.03 0.01 0.00 -0.02 -0.36 -0.16 0.21 5 6 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.02 -0.02 6 1 -0.07 0.06 -0.01 -0.02 0.01 0.00 0.00 -0.06 -0.02 7 6 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 8 1 0.03 -0.03 0.02 0.03 0.05 0.01 0.02 -0.03 0.01 9 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 10 1 0.08 0.03 0.02 0.00 0.00 0.00 0.07 -0.19 -0.09 11 1 0.08 0.01 0.02 -0.03 0.00 -0.01 0.01 0.05 -0.23 12 6 0.09 0.05 0.09 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 -0.42 -0.31 -0.20 -0.01 -0.01 -0.01 -0.28 0.16 0.08 14 1 -0.44 0.01 -0.34 0.00 0.00 -0.01 0.03 -0.04 0.17 15 1 -0.12 -0.20 -0.50 0.00 0.00 -0.01 -0.06 0.12 -0.24 16 8 0.00 0.00 0.00 -0.02 -0.04 0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.22 -0.15 -0.95 -0.01 0.00 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 40 41 42 A A A Frequencies -- 1499.9384 1509.5921 1512.8020 Red. masses -- 1.0581 1.0454 1.0441 Frc consts -- 1.4026 1.4037 1.4078 IR Inten -- 1.3301 12.1286 5.1982 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.06 0.31 0.11 -0.29 0.12 -0.03 -0.13 -0.21 2 6 -0.03 0.02 0.00 0.02 0.00 -0.03 0.03 -0.01 -0.01 3 1 0.44 -0.18 0.02 -0.12 0.30 -0.04 -0.38 0.21 -0.03 4 1 -0.04 -0.17 -0.31 -0.27 -0.03 0.36 -0.04 0.12 0.32 5 6 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 6 1 0.09 -0.04 0.01 -0.01 -0.04 -0.01 -0.04 0.02 -0.01 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 0.05 0.00 0.01 -0.01 -0.01 0.03 -0.02 0.00 9 6 0.01 -0.02 -0.03 0.01 0.00 -0.03 0.00 -0.02 0.00 10 1 -0.13 0.35 0.17 -0.14 0.28 0.11 -0.02 0.13 0.08 11 1 -0.11 -0.12 0.36 -0.06 -0.08 0.33 -0.03 -0.04 0.10 12 6 -0.01 -0.01 0.02 -0.01 0.03 0.00 -0.01 -0.03 0.02 13 1 -0.08 -0.18 -0.11 0.32 -0.11 -0.05 -0.26 -0.13 -0.09 14 1 0.20 0.09 -0.20 -0.24 -0.01 -0.14 0.43 0.12 -0.15 15 1 0.00 0.24 0.00 0.05 -0.32 0.20 -0.02 0.51 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -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 -- 1516.0164 3056.8155 3060.7823 Red. masses -- 1.0752 1.0381 1.0618 Frc consts -- 1.4560 5.7149 5.8608 IR Inten -- 8.9037 15.2056 16.6458 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 -0.13 -0.03 -0.01 0.01 0.01 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 -0.03 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 4 1 0.07 0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.08 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 9 6 0.05 -0.01 -0.04 0.00 0.00 0.02 0.02 -0.01 -0.06 10 1 -0.21 0.30 0.11 0.02 0.09 -0.16 -0.11 -0.42 0.70 11 1 -0.15 -0.13 0.32 0.02 -0.09 -0.01 -0.12 0.48 0.07 12 6 0.03 -0.01 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 0.00 13 1 -0.27 0.42 0.23 -0.06 -0.36 0.55 -0.01 -0.05 0.07 14 1 -0.12 -0.15 0.47 -0.12 0.49 0.10 -0.03 0.10 0.02 15 1 -0.07 -0.07 -0.30 0.48 -0.02 -0.16 0.18 -0.01 -0.06 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 46 47 48 A A A Frequencies -- 3066.5256 3067.6082 3100.4857 Red. masses -- 1.0724 1.0463 1.0912 Frc consts -- 5.9413 5.8009 6.1801 IR Inten -- 9.9744 11.3528 4.4088 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.05 -0.10 0.47 0.08 -0.16 0.02 0.00 -0.01 2 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 3 1 -0.01 0.01 0.21 -0.02 0.03 0.56 0.00 0.00 -0.02 4 1 -0.18 0.20 -0.11 -0.28 0.32 -0.18 -0.01 0.01 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.01 6 1 -0.07 0.06 0.85 0.04 -0.03 -0.45 -0.01 0.01 0.11 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.06 8 1 0.02 0.00 -0.15 -0.01 0.00 0.07 -0.08 0.00 0.70 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 10 1 -0.01 -0.02 0.03 0.01 0.03 -0.04 0.03 0.13 -0.23 11 1 -0.01 0.02 0.00 0.01 -0.04 -0.01 -0.16 0.57 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.01 -0.06 0.11 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.18 -0.04 15 1 0.02 0.00 -0.01 0.02 0.00 -0.01 0.03 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 -- 3106.0487 3130.8231 3138.3213 Red. masses -- 1.0950 1.1023 1.1021 Frc consts -- 6.2239 6.3660 6.3954 IR Inten -- 6.1878 26.9467 29.6959 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 -0.01 0.04 0.01 -0.01 -0.10 -0.02 0.03 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 3 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 4 1 -0.01 0.01 0.00 0.02 -0.02 0.01 -0.07 0.08 -0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.08 0.00 0.67 -0.01 0.00 0.09 0.00 0.00 0.04 9 6 -0.01 0.06 -0.02 0.00 0.03 -0.01 0.00 -0.02 0.00 10 1 -0.06 -0.18 0.32 -0.03 -0.11 0.20 0.01 0.02 -0.04 11 1 0.14 -0.51 -0.10 0.06 -0.21 -0.04 -0.05 0.19 0.04 12 6 0.00 -0.03 0.01 0.04 0.06 -0.05 0.06 -0.06 -0.03 13 1 0.02 0.11 -0.17 -0.05 -0.37 0.58 0.02 0.01 -0.04 14 1 -0.05 0.20 0.05 0.09 -0.32 -0.09 -0.16 0.67 0.15 15 1 0.09 -0.01 -0.02 -0.50 0.03 0.15 -0.62 0.01 0.20 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.3885 3152.6286 3729.2570 Red. masses -- 1.1020 1.1033 1.0678 Frc consts -- 6.4315 6.4607 8.7492 IR Inten -- 11.9324 11.6703 73.1347 Atom AN X Y Z X Y Z X Y Z 1 1 0.74 0.13 -0.24 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.08 0.01 0.04 -0.04 0.04 -0.08 0.00 0.00 0.00 3 1 0.00 -0.03 -0.45 -0.02 0.05 0.65 0.00 0.00 0.00 4 1 0.21 -0.27 0.16 0.44 -0.52 0.28 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.06 -0.01 0.01 0.08 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 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.03 0.12 0.03 -0.01 0.05 0.01 0.00 0.00 0.00 15 1 -0.06 0.00 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.98 -0.19 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 917.097411331.258891911.58084 X 0.99986 0.01432 0.00889 Y -0.01423 0.99985 -0.01020 Z -0.00903 0.01007 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09444 0.06506 0.04531 Rotational constants (GHZ): 1.96788 1.35567 0.94411 Zero-point vibrational energy 438149.0 (Joules/Mol) 104.72014 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.03 135.03 195.30 229.08 292.24 (Kelvin) 315.36 330.59 388.02 433.72 501.81 523.36 609.88 709.82 750.80 832.67 910.62 1110.44 1238.60 1339.82 1370.91 1387.75 1414.97 1503.95 1575.22 1627.54 1659.34 1669.71 1713.75 1838.66 1842.55 1900.65 1929.06 1969.49 2008.98 2016.13 2036.70 2055.77 2074.05 2148.07 2158.07 2171.96 2176.58 2181.21 4398.07 4403.78 4412.04 4413.60 4460.90 4468.91 4504.55 4515.34 4528.38 4535.92 5365.56 Zero-point correction= 0.166882 (Hartree/Particle) Thermal correction to Energy= 0.177338 Thermal correction to Enthalpy= 0.178282 Thermal correction to Gibbs Free Energy= 0.130792 Sum of electronic and zero-point Energies= -497.696040 Sum of electronic and thermal Energies= -497.685584 Sum of electronic and thermal Enthalpies= -497.684640 Sum of electronic and thermal Free Energies= -497.732130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.281 37.660 99.951 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.236 Vibrational 109.504 31.699 28.724 Vibration 1 0.599 1.965 3.997 Vibration 2 0.603 1.954 3.578 Vibration 3 0.614 1.918 2.863 Vibration 4 0.621 1.892 2.559 Vibration 5 0.639 1.835 2.105 Vibration 6 0.647 1.812 1.966 Vibration 7 0.652 1.796 1.881 Vibration 8 0.674 1.729 1.598 Vibration 9 0.693 1.671 1.409 Vibration 10 0.726 1.578 1.172 Vibration 11 0.737 1.547 1.106 Vibration 12 0.786 1.418 0.879 Vibration 13 0.849 1.265 0.675 Vibration 14 0.877 1.202 0.606 Vibration 15 0.935 1.077 0.488 Q Log10(Q) Ln(Q) Total Bot 0.691764D-60 -60.160042 -138.523616 Total V=0 0.398345D+17 16.600259 38.223509 Vib (Bot) 0.102512D-73 -73.989227 -170.366491 Vib (Bot) 1 0.271942D+01 0.434476 1.000417 Vib (Bot) 2 0.218927D+01 0.340298 0.783566 Vib (Bot) 3 0.149968D+01 0.175998 0.405250 Vib (Bot) 4 0.127002D+01 0.103810 0.239032 Vib (Bot) 5 0.980503D+00 -0.008551 -0.019689 Vib (Bot) 6 0.902766D+00 -0.044425 -0.102292 Vib (Bot) 7 0.857273D+00 -0.066881 -0.153999 Vib (Bot) 8 0.716722D+00 -0.144649 -0.333067 Vib (Bot) 9 0.630350D+00 -0.200418 -0.461480 Vib (Bot) 10 0.529418D+00 -0.276201 -0.635977 Vib (Bot) 11 0.502623D+00 -0.298758 -0.687916 Vib (Bot) 12 0.412997D+00 -0.384053 -0.884315 Vib (Bot) 13 0.335099D+00 -0.474827 -1.093329 Vib (Bot) 14 0.308798D+00 -0.510325 -1.175068 Vib (Bot) 15 0.263637D+00 -0.578993 -1.333180 Vib (V=0) 0.590302D+03 2.771075 6.380635 Vib (V=0) 1 0.326500D+01 0.513883 1.183260 Vib (V=0) 2 0.274564D+01 0.438643 1.010013 Vib (V=0) 3 0.208083D+01 0.318237 0.732768 Vib (V=0) 4 0.186490D+01 0.270655 0.623207 Vib (V=0) 5 0.160063D+01 0.204291 0.470397 Vib (V=0) 6 0.153198D+01 0.185254 0.426562 Vib (V=0) 7 0.149243D+01 0.173894 0.400405 Vib (V=0) 8 0.137389D+01 0.137953 0.317649 Vib (V=0) 9 0.130458D+01 0.115469 0.265877 Vib (V=0) 10 0.122821D+01 0.089271 0.205554 Vib (V=0) 11 0.120896D+01 0.082413 0.189764 Vib (V=0) 12 0.114851D+01 0.060135 0.138466 Vib (V=0) 13 0.110191D+01 0.042145 0.097042 Vib (V=0) 14 0.108767D+01 0.036497 0.084038 Vib (V=0) 15 0.106525D+01 0.027451 0.063207 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.546867D+06 5.737882 13.211961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004030 0.000004078 0.000002541 2 6 0.000011630 -0.000008061 0.000001467 3 1 -0.000000610 -0.000003698 0.000001944 4 1 -0.000006175 -0.000000824 -0.000001297 5 6 -0.000002042 -0.000004503 -0.000003306 6 1 0.000009147 0.000003716 -0.000004609 7 6 0.000001318 0.000011685 0.000008928 8 1 0.000001808 0.000001926 0.000001701 9 6 0.000005411 0.000000999 0.000002682 10 1 -0.000000735 0.000006153 -0.000000783 11 1 0.000003070 -0.000002236 -0.000002442 12 6 -0.000007578 0.000003419 -0.000002066 13 1 0.000000006 -0.000002055 0.000003282 14 1 -0.000003378 0.000007715 0.000001195 15 1 0.000000713 0.000000611 -0.000004377 16 8 -0.000002416 -0.000017610 -0.000006923 17 8 -0.000013684 -0.000004551 0.000024032 18 1 -0.000008233 -0.000005257 0.000002161 19 8 -0.000003569 -0.000014552 -0.000019176 20 8 0.000011287 0.000023046 -0.000004951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024032 RMS 0.000007621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048385 RMS 0.000009950 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 --- 0.00160 0.00234 0.00309 0.00738 0.00901 Eigenvalues --- 0.01789 0.03471 0.03670 0.03939 0.03990 Eigenvalues --- 0.04353 0.04490 0.04573 0.04631 0.04750 Eigenvalues --- 0.05506 0.06171 0.06406 0.07163 0.07330 Eigenvalues --- 0.11210 0.12298 0.12374 0.12876 0.14056 Eigenvalues --- 0.14795 0.16125 0.16766 0.18305 0.19439 Eigenvalues --- 0.20605 0.20970 0.23759 0.25213 0.28585 Eigenvalues --- 0.29551 0.29965 0.31474 0.33022 0.33238 Eigenvalues --- 0.33562 0.33940 0.34162 0.34357 0.34392 Eigenvalues --- 0.34526 0.34843 0.35024 0.35500 0.36249 Eigenvalues --- 0.41822 0.46086 0.50328 0.54740 Angle between quadratic step and forces= 78.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039488 RMS(Int)= 0.00000006 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 2.05806 0.00001 0.00000 0.00001 0.00001 2.05807 R2 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 R3 2.05615 0.00000 0.00000 0.00001 0.00001 2.05616 R4 2.87328 0.00000 0.00000 -0.00001 -0.00001 2.87327 R5 2.06645 0.00001 0.00000 0.00002 0.00002 2.06646 R6 2.89402 -0.00002 0.00000 -0.00005 -0.00005 2.89397 R7 2.67382 0.00003 0.00000 0.00004 0.00004 2.67386 R8 2.05964 0.00000 0.00000 0.00001 0.00001 2.05964 R9 2.88509 0.00000 0.00000 -0.00002 -0.00002 2.88506 R10 2.75323 0.00000 0.00000 0.00002 0.00002 2.75324 R11 2.06320 0.00000 0.00000 0.00001 0.00001 2.06321 R12 2.06017 0.00000 0.00000 0.00001 0.00001 2.06018 R13 2.88156 -0.00001 0.00000 -0.00001 -0.00001 2.88155 R14 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R15 2.05853 0.00001 0.00000 0.00001 0.00001 2.05854 R16 2.05801 0.00000 0.00000 0.00001 0.00001 2.05802 R17 2.69008 0.00003 0.00000 0.00007 0.00007 2.69015 R18 1.82979 0.00000 0.00000 -0.00001 -0.00001 1.82978 R19 2.45674 -0.00002 0.00000 -0.00001 -0.00001 2.45673 A1 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A2 1.89121 0.00000 0.00000 0.00000 0.00000 1.89121 A3 1.93943 0.00001 0.00000 0.00001 0.00001 1.93944 A4 1.89331 0.00000 0.00000 0.00002 0.00002 1.89333 A5 1.93626 0.00000 0.00000 0.00002 0.00002 1.93628 A6 1.90096 -0.00001 0.00000 -0.00004 -0.00004 1.90092 A7 1.92021 0.00000 0.00000 -0.00007 -0.00007 1.92014 A8 1.95968 -0.00001 0.00000 0.00002 0.00002 1.95971 A9 1.95436 0.00002 0.00000 0.00006 0.00006 1.95442 A10 1.88570 0.00000 0.00000 -0.00003 -0.00003 1.88567 A11 1.77381 0.00000 0.00000 0.00003 0.00003 1.77384 A12 1.95977 0.00000 0.00000 -0.00002 -0.00002 1.95975 A13 1.92153 0.00000 0.00000 0.00001 0.00001 1.92155 A14 1.98846 0.00000 0.00000 0.00005 0.00005 1.98851 A15 1.90081 -0.00002 0.00000 -0.00012 -0.00012 1.90069 A16 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A17 1.84857 0.00001 0.00000 0.00005 0.00005 1.84862 A18 1.85867 0.00001 0.00000 0.00000 0.00000 1.85867 A19 1.91992 0.00000 0.00000 -0.00002 -0.00002 1.91991 A20 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A21 1.97719 -0.00001 0.00000 0.00002 0.00002 1.97721 A22 1.85623 0.00000 0.00000 0.00002 0.00002 1.85625 A23 1.92613 0.00000 0.00000 -0.00001 -0.00001 1.92613 A24 1.90532 0.00000 0.00000 -0.00001 -0.00001 1.90532 A25 1.93223 0.00000 0.00000 0.00001 0.00001 1.93224 A26 1.95410 0.00000 0.00000 0.00004 0.00004 1.95413 A27 1.92893 -0.00001 0.00000 -0.00007 -0.00007 1.92886 A28 1.88074 0.00000 0.00000 0.00001 0.00001 1.88075 A29 1.88328 0.00000 0.00000 0.00000 0.00000 1.88328 A30 1.88207 0.00000 0.00000 0.00001 0.00001 1.88207 A31 1.90859 0.00005 0.00000 0.00007 0.00007 1.90866 A32 1.74723 0.00001 0.00000 -0.00002 -0.00002 1.74720 A33 1.97051 -0.00005 0.00000 -0.00012 -0.00012 1.97039 D1 -0.96876 0.00000 0.00000 0.00031 0.00031 -0.96845 D2 1.13205 0.00000 0.00000 0.00024 0.00024 1.13229 D3 -2.92767 0.00000 0.00000 0.00028 0.00028 -2.92738 D4 -3.08711 0.00000 0.00000 0.00029 0.00029 -3.08682 D5 -0.98630 0.00000 0.00000 0.00022 0.00022 -0.98608 D6 1.23717 0.00000 0.00000 0.00026 0.00026 1.23743 D7 1.11333 0.00000 0.00000 0.00029 0.00029 1.11362 D8 -3.06905 0.00000 0.00000 0.00022 0.00022 -3.06883 D9 -0.84558 0.00000 0.00000 0.00026 0.00026 -0.84531 D10 1.09534 0.00001 0.00000 0.00029 0.00029 1.09562 D11 -1.09632 0.00001 0.00000 0.00023 0.00023 -1.09609 D12 3.11503 0.00000 0.00000 0.00028 0.00028 3.11531 D13 -3.06718 0.00000 0.00000 0.00020 0.00020 -3.06698 D14 1.02435 0.00000 0.00000 0.00014 0.00014 1.02449 D15 -1.04748 -0.00001 0.00000 0.00019 0.00019 -1.04729 D16 -1.12524 0.00000 0.00000 0.00020 0.00020 -1.12504 D17 2.96629 0.00000 0.00000 0.00015 0.00015 2.96643 D18 0.89445 -0.00001 0.00000 0.00020 0.00020 0.89465 D19 -1.14171 0.00000 0.00000 0.00009 0.00009 -1.14162 D20 3.09271 0.00000 0.00000 0.00012 0.00012 3.09283 D21 1.08172 0.00000 0.00000 0.00015 0.00015 1.08187 D22 -0.40066 0.00000 0.00000 -0.00055 -0.00055 -0.40121 D23 -2.41376 0.00000 0.00000 -0.00056 -0.00056 -2.41432 D24 1.76421 0.00000 0.00000 -0.00056 -0.00056 1.76365 D25 -2.58302 0.00000 0.00000 -0.00061 -0.00061 -2.58362 D26 1.68707 0.00000 0.00000 -0.00062 -0.00062 1.68645 D27 -0.41815 0.00000 0.00000 -0.00062 -0.00062 -0.41877 D28 1.69506 -0.00001 0.00000 -0.00066 -0.00066 1.69439 D29 -0.31804 -0.00001 0.00000 -0.00068 -0.00068 -0.31872 D30 -2.42326 -0.00001 0.00000 -0.00068 -0.00068 -2.42394 D31 -1.43661 0.00001 0.00000 0.00025 0.00025 -1.43635 D32 0.62954 0.00000 0.00000 0.00023 0.00023 0.62977 D33 2.69511 0.00001 0.00000 0.00026 0.00026 2.69538 D34 1.06020 0.00000 0.00000 -0.00014 -0.00014 1.06007 D35 -1.03885 0.00000 0.00000 -0.00019 -0.00019 -1.03904 D36 -3.13732 0.00000 0.00000 -0.00017 -0.00017 -3.13750 D37 -3.06151 0.00000 0.00000 -0.00015 -0.00015 -3.06166 D38 1.12262 0.00000 0.00000 -0.00020 -0.00020 1.12242 D39 -0.97585 0.00000 0.00000 -0.00019 -0.00019 -0.97604 D40 -1.02736 0.00000 0.00000 -0.00013 -0.00013 -1.02750 D41 -3.12642 0.00000 0.00000 -0.00018 -0.00018 -3.12660 D42 1.05830 0.00000 0.00000 -0.00017 -0.00017 1.05813 D43 -1.68405 -0.00001 0.00000 -0.00054 -0.00054 -1.68459 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.182298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0888 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5314 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4149 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5267 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4569 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4235 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.952 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3584 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.1209 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4787 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9394 -DE/DX = 0.0 ! ! A6 A(4,2,5) 108.9171 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0198 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2816 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.9764 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.0426 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.6318 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.2868 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.0958 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.9302 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.9081 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0995 -DE/DX = 0.0 ! ! A17 A(8,7,19) 105.9155 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.4938 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.0036 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3907 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.2848 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3541 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3592 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.167 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.7089 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.9614 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5194 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7585 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9041 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8345 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3542 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.1087 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.9018 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.5058 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.8614 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -167.743 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.8782 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.5109 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 70.8847 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.7891 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.8436 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -48.448 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.7583 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.8144 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) 178.4783 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.7364 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 58.6909 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -60.0164 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -64.4717 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 169.9557 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 51.2483 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.415 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.1992 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.9778 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -22.9559 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -138.2981 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 101.0817 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -147.9959 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 96.6619 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -23.9583 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 97.1195 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -18.2226 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -138.8428 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -82.3114 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 36.07 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 154.4186 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.7451 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.5219 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.7554 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -175.4115 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 64.3214 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -55.912 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -58.8635 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.1305 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.636 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 22 hours 14 minutes 19.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 09:30:57 2017.