Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8108980/Gau-27170.inp" -scrdir="/scratch/8108980/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27175. 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 15-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-r02.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 -1.05482 -0.90053 2.44512 6 -1.40711 -1.09347 1.42482 1 -1.07416 -2.09065 1.11829 1 -2.50054 -1.08632 1.43385 6 -0.90059 -0.01323 0.47112 1 -1.23414 0.97408 0.81483 6 0.6302 0.03251 0.36289 1 1.03999 0.08049 1.37771 6 1.29108 -1.07522 -0.45513 1 0.98063 -0.9735 -1.50097 1 0.89039 -2.03457 -0.10668 6 2.8207 -1.0782 -0.34301 1 3.14343 -1.213 0.6973 1 3.25135 -0.14094 -0.71082 1 3.2464 -1.89745 -0.93305 8 -1.37961 -0.21616 -0.86752 8 -2.81035 0.05052 -0.86135 1 -2.83755 0.84317 -1.42851 8 1.02881 1.3005 -0.28219 8 0.85407 2.34076 0.51466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5353 estimate D2E/DX2 ! ! R7 R(5,16) 1.4362 estimate D2E/DX2 ! ! R8 R(7,8) 1.0955 estimate D2E/DX2 ! ! R9 R(7,9) 1.5274 estimate D2E/DX2 ! ! R10 R(7,19) 1.4774 estimate D2E/DX2 ! ! R11 R(9,10) 1.0957 estimate D2E/DX2 ! ! R12 R(9,11) 1.0965 estimate D2E/DX2 ! ! R13 R(9,12) 1.5337 estimate D2E/DX2 ! ! R14 R(12,13) 1.0975 estimate D2E/DX2 ! ! R15 R(12,14) 1.0951 estimate D2E/DX2 ! ! R16 R(12,15) 1.0957 estimate D2E/DX2 ! ! R17 R(16,17) 1.4554 estimate D2E/DX2 ! ! R18 R(17,18) 0.975 estimate D2E/DX2 ! ! R19 R(19,20) 1.322 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8448 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2058 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4871 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1975 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6173 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.3983 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.8736 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.3119 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8045 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.3581 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.5237 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.727 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.9971 estimate D2E/DX2 ! ! A14 A(5,7,9) 116.5876 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.9872 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.4708 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.424 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.7746 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.7396 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.8312 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.1903 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3209 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.6426 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.8475 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2716 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.4683 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4611 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9295 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7195 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8356 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.3403 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.016 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.1169 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.6736 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.4058 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.2349 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.9363 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -58.8569 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.5024 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.3494 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.5712 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.2119 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -51.3378 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 75.0294 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -165.3864 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 70.1638 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -163.469 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -43.8848 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -174.1259 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -47.7586 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 71.8255 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 69.5422 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -51.8029 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.7152 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 65.1234 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -49.7647 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -171.4869 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -170.2572 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 74.8548 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -46.8674 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -56.1724 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -171.0604 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 67.2174 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 71.8185 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -43.8958 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -162.0925 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 59.5429 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -60.9937 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 179.1374 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.1217 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.3417 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -58.5272 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.0412 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.4223 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.5534 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 114.1627 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 -1.054824 -0.900526 2.445121 2 6 0 -1.407114 -1.093470 1.424823 3 1 0 -1.074160 -2.090652 1.118294 4 1 0 -2.500544 -1.086322 1.433851 5 6 0 -0.900591 -0.013230 0.471124 6 1 0 -1.234137 0.974081 0.814832 7 6 0 0.630197 0.032510 0.362885 8 1 0 1.039986 0.080485 1.377707 9 6 0 1.291083 -1.075222 -0.455128 10 1 0 0.980633 -0.973500 -1.500966 11 1 0 0.890392 -2.034566 -0.106677 12 6 0 2.820703 -1.078203 -0.343013 13 1 0 3.143429 -1.212999 0.697295 14 1 0 3.251349 -0.140941 -0.710824 15 1 0 3.246404 -1.897453 -0.933051 16 8 0 -1.379607 -0.216163 -0.867517 17 8 0 -2.810347 0.050516 -0.861353 18 1 0 -2.837551 0.843172 -1.428512 19 8 0 1.028806 1.300501 -0.282191 20 8 0 0.854067 2.340759 0.514661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096514 0.000000 3 H 1.782482 1.095075 0.000000 4 H 1.774061 1.093491 1.772802 0.000000 5 C 2.169734 1.527425 2.182805 2.153653 0.000000 6 H 2.490812 2.162586 3.083873 2.496444 1.097347 7 C 2.836469 2.558550 2.825472 3.492892 1.535291 8 H 2.547545 2.714533 3.041504 3.728263 2.143948 9 C 3.734333 3.288589 3.016808 4.236130 2.605610 10 H 4.440722 3.778355 3.511513 4.554610 2.889682 11 H 3.403173 2.917137 2.315851 3.843285 2.761752 12 C 4.777549 4.582566 4.281405 5.610079 3.955378 13 H 4.558274 4.609883 4.328461 5.693241 4.224298 14 H 5.392595 5.212444 5.084985 6.211091 4.318787 15 H 5.559359 5.278370 4.786712 6.267980 4.766505 16 O 3.398148 2.454638 2.747809 2.703696 1.436175 17 O 3.862527 2.916225 3.393810 2.579988 2.329534 18 H 4.606911 3.733397 4.266508 3.468378 2.844970 19 O 4.077286 3.818206 4.228917 4.593260 2.452742 20 O 4.228057 4.211326 4.870301 4.882951 2.936322 6 7 8 9 10 6 H 0.000000 7 C 2.136950 0.000000 8 H 2.507385 1.095487 0.000000 9 C 3.491300 1.527411 2.181282 0.000000 10 H 3.749826 2.146812 3.066132 1.095675 0.000000 11 H 3.796677 2.135648 2.588284 1.096500 1.754436 12 C 4.689798 2.555444 2.733933 1.533726 2.176620 13 H 4.894918 2.824793 2.561354 2.185920 3.093121 14 H 4.867287 2.837847 3.049773 2.186528 2.544333 15 H 5.601433 3.499821 3.757675 2.174340 2.511958 16 O 2.065948 2.369607 3.314131 2.835601 2.558427 17 O 2.479316 3.651907 4.454139 4.272474 3.978598 18 H 2.760555 3.986421 4.846839 4.655462 4.228957 19 O 2.535926 1.477435 2.060055 2.396405 2.580468 20 O 2.513664 2.324041 2.426572 3.577765 3.881119 11 12 13 14 15 11 H 0.000000 12 C 2.167161 0.000000 13 H 2.529332 1.097526 0.000000 14 H 3.086248 1.095080 1.773064 0.000000 15 H 2.500497 1.095690 1.771189 1.770521 0.000000 16 O 3.006387 4.319817 4.888780 4.634217 4.922500 17 O 4.314229 5.766403 6.282778 6.066587 6.362700 18 H 4.891440 6.073370 6.672257 6.209530 6.691115 19 O 3.342549 2.978729 3.427638 2.683501 3.945665 20 O 4.419372 4.036405 4.231280 3.661640 5.077557 16 17 18 19 20 16 O 0.000000 17 O 1.455394 0.000000 18 H 1.887460 0.975045 0.000000 19 O 2.905741 4.078846 4.058561 0.000000 20 O 3.665729 4.535037 4.432463 1.321985 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 -1.054824 -0.900526 2.445121 2 6 0 -1.407114 -1.093470 1.424823 3 1 0 -1.074160 -2.090652 1.118294 4 1 0 -2.500544 -1.086322 1.433851 5 6 0 -0.900591 -0.013230 0.471124 6 1 0 -1.234137 0.974081 0.814832 7 6 0 0.630197 0.032510 0.362885 8 1 0 1.039986 0.080485 1.377707 9 6 0 1.291083 -1.075222 -0.455128 10 1 0 0.980633 -0.973500 -1.500966 11 1 0 0.890392 -2.034566 -0.106677 12 6 0 2.820703 -1.078203 -0.343013 13 1 0 3.143429 -1.212999 0.697295 14 1 0 3.251349 -0.140941 -0.710824 15 1 0 3.246404 -1.897453 -0.933051 16 8 0 -1.379607 -0.216163 -0.867517 17 8 0 -2.810347 0.050516 -0.861353 18 1 0 -2.837551 0.843172 -1.428512 19 8 0 1.028806 1.300501 -0.282191 20 8 0 0.854067 2.340759 0.514661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9837605 1.0712853 0.8911054 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 498.1514916342 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 = 498.1398751187 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-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) = -497.860536874 A.U. after 19 cycles NFock= 19 Conv=0.68D-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 -- -19.37366 -19.32712 -19.32202 -19.31958 -10.36639 Alpha occ. eigenvalues -- -10.35965 -10.30377 -10.29013 -10.28645 -1.29477 Alpha occ. eigenvalues -- -1.22983 -1.03399 -0.98604 -0.88660 -0.86078 Alpha occ. eigenvalues -- -0.78796 -0.72919 -0.68664 -0.62830 -0.62074 Alpha occ. eigenvalues -- -0.60303 -0.58594 -0.56864 -0.54957 -0.52848 Alpha occ. eigenvalues -- -0.50514 -0.50426 -0.49191 -0.48413 -0.46965 Alpha occ. eigenvalues -- -0.44977 -0.43780 -0.42719 -0.40336 -0.37291 Alpha occ. eigenvalues -- -0.36885 -0.36427 Alpha virt. eigenvalues -- 0.02963 0.03364 0.03753 0.04247 0.05332 Alpha virt. eigenvalues -- 0.05479 0.05683 0.06295 0.07133 0.07567 Alpha virt. eigenvalues -- 0.08346 0.08597 0.10379 0.10762 0.11083 Alpha virt. eigenvalues -- 0.11454 0.11758 0.12032 0.12473 0.13416 Alpha virt. eigenvalues -- 0.13736 0.14215 0.14523 0.14838 0.15363 Alpha virt. eigenvalues -- 0.15664 0.16083 0.16433 0.16786 0.17284 Alpha virt. eigenvalues -- 0.18269 0.18616 0.19489 0.20154 0.20742 Alpha virt. eigenvalues -- 0.20970 0.21220 0.21451 0.22462 0.22956 Alpha virt. eigenvalues -- 0.23255 0.23981 0.24617 0.24768 0.25067 Alpha virt. eigenvalues -- 0.25856 0.26411 0.26998 0.27205 0.27815 Alpha virt. eigenvalues -- 0.27952 0.28826 0.29007 0.30144 0.30461 Alpha virt. eigenvalues -- 0.31051 0.31624 0.32111 0.32755 0.33333 Alpha virt. eigenvalues -- 0.33949 0.34495 0.34708 0.34812 0.35723 Alpha virt. eigenvalues -- 0.36288 0.36393 0.37184 0.37640 0.38114 Alpha virt. eigenvalues -- 0.38432 0.39000 0.39460 0.39598 0.39929 Alpha virt. eigenvalues -- 0.40900 0.41072 0.41206 0.41685 0.42082 Alpha virt. eigenvalues -- 0.42138 0.42885 0.43334 0.43961 0.44379 Alpha virt. eigenvalues -- 0.44659 0.45309 0.45929 0.46164 0.46671 Alpha virt. eigenvalues -- 0.47421 0.47816 0.47985 0.48393 0.49995 Alpha virt. eigenvalues -- 0.50346 0.50951 0.51406 0.51913 0.52321 Alpha virt. eigenvalues -- 0.53099 0.53698 0.54221 0.54699 0.55520 Alpha virt. eigenvalues -- 0.55807 0.56345 0.57218 0.57660 0.57888 Alpha virt. eigenvalues -- 0.58845 0.59435 0.60664 0.61842 0.62144 Alpha virt. eigenvalues -- 0.62306 0.62682 0.62894 0.64758 0.65237 Alpha virt. eigenvalues -- 0.66905 0.67098 0.68039 0.68653 0.69677 Alpha virt. eigenvalues -- 0.70251 0.70698 0.71733 0.72093 0.73352 Alpha virt. eigenvalues -- 0.73530 0.74531 0.74931 0.75803 0.76265 Alpha virt. eigenvalues -- 0.77154 0.78117 0.78342 0.79038 0.79267 Alpha virt. eigenvalues -- 0.80080 0.81012 0.81729 0.82016 0.82835 Alpha virt. eigenvalues -- 0.82958 0.83520 0.84042 0.84886 0.85278 Alpha virt. eigenvalues -- 0.85667 0.86226 0.86912 0.87035 0.87882 Alpha virt. eigenvalues -- 0.89019 0.90174 0.90572 0.90934 0.91081 Alpha virt. eigenvalues -- 0.92217 0.92941 0.93121 0.93691 0.94282 Alpha virt. eigenvalues -- 0.95405 0.95887 0.96995 0.97310 0.97953 Alpha virt. eigenvalues -- 0.98360 0.99394 0.99477 0.99950 1.00613 Alpha virt. eigenvalues -- 1.01461 1.01883 1.02351 1.03542 1.03788 Alpha virt. eigenvalues -- 1.04517 1.05148 1.05472 1.05969 1.06707 Alpha virt. eigenvalues -- 1.07002 1.08140 1.08531 1.09279 1.10551 Alpha virt. eigenvalues -- 1.10906 1.11631 1.12178 1.13001 1.13900 Alpha virt. eigenvalues -- 1.14506 1.14939 1.15211 1.16396 1.17181 Alpha virt. eigenvalues -- 1.17641 1.18682 1.19963 1.20836 1.21056 Alpha virt. eigenvalues -- 1.22709 1.23030 1.23721 1.24172 1.25979 Alpha virt. eigenvalues -- 1.26172 1.26827 1.27639 1.28598 1.28847 Alpha virt. eigenvalues -- 1.29005 1.29846 1.31225 1.32460 1.32690 Alpha virt. eigenvalues -- 1.34971 1.35292 1.36292 1.36792 1.37737 Alpha virt. eigenvalues -- 1.38348 1.39413 1.40030 1.40384 1.42113 Alpha virt. eigenvalues -- 1.43438 1.43574 1.44168 1.44849 1.46365 Alpha virt. eigenvalues -- 1.46584 1.47446 1.48161 1.48857 1.49489 Alpha virt. eigenvalues -- 1.50459 1.51259 1.51304 1.52186 1.52495 Alpha virt. eigenvalues -- 1.53487 1.53564 1.54132 1.54839 1.56653 Alpha virt. eigenvalues -- 1.57361 1.58187 1.58538 1.59198 1.59982 Alpha virt. eigenvalues -- 1.60467 1.61027 1.61524 1.63412 1.63935 Alpha virt. eigenvalues -- 1.64104 1.64331 1.65700 1.65885 1.66985 Alpha virt. eigenvalues -- 1.67678 1.67983 1.69368 1.70978 1.71960 Alpha virt. eigenvalues -- 1.73682 1.74179 1.75066 1.75520 1.76609 Alpha virt. eigenvalues -- 1.77049 1.77465 1.78060 1.78817 1.80104 Alpha virt. eigenvalues -- 1.81079 1.81132 1.82096 1.82755 1.83385 Alpha virt. eigenvalues -- 1.83965 1.86346 1.86799 1.87551 1.88642 Alpha virt. eigenvalues -- 1.89785 1.89871 1.91662 1.93089 1.94013 Alpha virt. eigenvalues -- 1.95561 1.96386 1.96767 1.98915 1.99984 Alpha virt. eigenvalues -- 2.00607 2.01972 2.02178 2.04738 2.05684 Alpha virt. eigenvalues -- 2.07342 2.07759 2.08403 2.09781 2.09866 Alpha virt. eigenvalues -- 2.11160 2.11514 2.12350 2.13620 2.13755 Alpha virt. eigenvalues -- 2.14927 2.15564 2.15744 2.17845 2.18093 Alpha virt. eigenvalues -- 2.18931 2.20081 2.21075 2.22666 2.23229 Alpha virt. eigenvalues -- 2.23888 2.24598 2.24995 2.26969 2.28776 Alpha virt. eigenvalues -- 2.30178 2.30760 2.32177 2.32883 2.33475 Alpha virt. eigenvalues -- 2.34786 2.37226 2.38739 2.39570 2.41273 Alpha virt. eigenvalues -- 2.42326 2.43091 2.44017 2.45968 2.46376 Alpha virt. eigenvalues -- 2.48442 2.50153 2.52720 2.54061 2.55065 Alpha virt. eigenvalues -- 2.56590 2.57267 2.58558 2.61475 2.63154 Alpha virt. eigenvalues -- 2.65522 2.67347 2.68875 2.69409 2.70218 Alpha virt. eigenvalues -- 2.71497 2.73683 2.74042 2.77115 2.79509 Alpha virt. eigenvalues -- 2.82842 2.83282 2.85523 2.86558 2.87433 Alpha virt. eigenvalues -- 2.89213 2.89885 2.93296 2.94977 2.97337 Alpha virt. eigenvalues -- 2.98832 3.00378 3.03421 3.04672 3.05555 Alpha virt. eigenvalues -- 3.10190 3.10829 3.13397 3.17466 3.19558 Alpha virt. eigenvalues -- 3.21082 3.22091 3.22394 3.24470 3.27704 Alpha virt. eigenvalues -- 3.28838 3.29806 3.32104 3.34280 3.35338 Alpha virt. eigenvalues -- 3.36455 3.37155 3.39429 3.39639 3.41717 Alpha virt. eigenvalues -- 3.42966 3.43971 3.45805 3.46738 3.47946 Alpha virt. eigenvalues -- 3.48928 3.50565 3.50999 3.52260 3.52900 Alpha virt. eigenvalues -- 3.54213 3.55247 3.57534 3.58328 3.59854 Alpha virt. eigenvalues -- 3.60125 3.61398 3.62032 3.64873 3.66860 Alpha virt. eigenvalues -- 3.67907 3.68271 3.69298 3.70919 3.71806 Alpha virt. eigenvalues -- 3.73092 3.74386 3.75185 3.76826 3.77919 Alpha virt. eigenvalues -- 3.79451 3.80321 3.80788 3.82389 3.84032 Alpha virt. eigenvalues -- 3.85641 3.86400 3.89582 3.90932 3.93145 Alpha virt. eigenvalues -- 3.94793 3.95887 3.96412 3.99132 4.00515 Alpha virt. eigenvalues -- 4.00770 4.02448 4.03054 4.03776 4.05501 Alpha virt. eigenvalues -- 4.06722 4.07825 4.08955 4.09211 4.10843 Alpha virt. eigenvalues -- 4.12471 4.13298 4.14461 4.16480 4.16999 Alpha virt. eigenvalues -- 4.18447 4.19565 4.20349 4.22067 4.24148 Alpha virt. eigenvalues -- 4.25660 4.26927 4.29007 4.30466 4.32925 Alpha virt. eigenvalues -- 4.33719 4.35906 4.38588 4.39777 4.40820 Alpha virt. eigenvalues -- 4.43032 4.43446 4.44642 4.45275 4.46576 Alpha virt. eigenvalues -- 4.48214 4.51815 4.52268 4.52919 4.54989 Alpha virt. eigenvalues -- 4.56785 4.57007 4.59111 4.60669 4.61113 Alpha virt. eigenvalues -- 4.61805 4.63088 4.65303 4.66634 4.68853 Alpha virt. eigenvalues -- 4.70390 4.71555 4.73930 4.74266 4.78243 Alpha virt. eigenvalues -- 4.78830 4.79541 4.82439 4.83574 4.87015 Alpha virt. eigenvalues -- 4.89402 4.91841 4.94460 4.95021 4.96395 Alpha virt. eigenvalues -- 4.96842 4.98025 4.98575 5.02276 5.03133 Alpha virt. eigenvalues -- 5.05646 5.06101 5.07008 5.08593 5.10084 Alpha virt. eigenvalues -- 5.11761 5.13142 5.14668 5.15948 5.16356 Alpha virt. eigenvalues -- 5.17969 5.20037 5.20475 5.22153 5.23460 Alpha virt. eigenvalues -- 5.24512 5.26237 5.28611 5.32447 5.34983 Alpha virt. eigenvalues -- 5.36776 5.39527 5.40448 5.41332 5.43586 Alpha virt. eigenvalues -- 5.49457 5.50342 5.51974 5.53905 5.55489 Alpha virt. eigenvalues -- 5.58351 5.60225 5.63107 5.66333 5.68788 Alpha virt. eigenvalues -- 5.70539 5.74115 5.80486 5.84278 5.86357 Alpha virt. eigenvalues -- 5.89175 5.89982 5.93042 5.94585 5.95960 Alpha virt. eigenvalues -- 5.97621 5.99431 6.02038 6.05424 6.06935 Alpha virt. eigenvalues -- 6.13117 6.19543 6.22189 6.24003 6.26545 Alpha virt. eigenvalues -- 6.30774 6.32666 6.37581 6.40113 6.42694 Alpha virt. eigenvalues -- 6.45601 6.47243 6.48978 6.49818 6.51888 Alpha virt. eigenvalues -- 6.56245 6.56588 6.58439 6.60350 6.65289 Alpha virt. eigenvalues -- 6.65847 6.66624 6.67893 6.71370 6.75043 Alpha virt. eigenvalues -- 6.76815 6.77763 6.80268 6.86195 6.87527 Alpha virt. eigenvalues -- 6.91224 6.92273 6.96300 6.98663 6.99782 Alpha virt. eigenvalues -- 7.04514 7.08062 7.11668 7.14740 7.15749 Alpha virt. eigenvalues -- 7.18425 7.21227 7.23764 7.28840 7.33276 Alpha virt. eigenvalues -- 7.36954 7.43191 7.45880 7.58388 7.69376 Alpha virt. eigenvalues -- 7.77434 7.81800 7.93412 8.13627 8.30715 Alpha virt. eigenvalues -- 8.32002 13.32353 14.78921 15.07999 15.31397 Alpha virt. eigenvalues -- 17.13909 17.22453 17.78303 17.96325 18.72424 Beta occ. eigenvalues -- -19.36487 -19.32201 -19.31956 -19.31017 -10.36674 Beta occ. eigenvalues -- -10.35940 -10.30376 -10.29015 -10.28644 -1.26628 Beta occ. eigenvalues -- -1.22959 -1.03196 -0.96038 -0.87371 -0.86050 Beta occ. eigenvalues -- -0.78232 -0.72868 -0.68214 -0.62561 -0.60972 Beta occ. eigenvalues -- -0.59179 -0.56919 -0.56088 -0.53344 -0.51664 Beta occ. eigenvalues -- -0.50425 -0.49687 -0.48452 -0.47302 -0.46435 Beta occ. eigenvalues -- -0.44306 -0.43662 -0.41971 -0.40265 -0.36444 Beta occ. eigenvalues -- -0.35291 Beta virt. eigenvalues -- -0.03796 0.02973 0.03383 0.03765 0.04284 Beta virt. eigenvalues -- 0.05330 0.05492 0.05716 0.06342 0.07157 Beta virt. eigenvalues -- 0.07677 0.08355 0.08629 0.10388 0.10803 Beta virt. eigenvalues -- 0.11116 0.11478 0.11783 0.12076 0.12528 Beta virt. eigenvalues -- 0.13552 0.13935 0.14339 0.14618 0.14907 Beta virt. eigenvalues -- 0.15396 0.15700 0.16141 0.16503 0.16789 Beta virt. eigenvalues -- 0.17329 0.18408 0.18822 0.19574 0.20189 Beta virt. eigenvalues -- 0.20828 0.21030 0.21394 0.21844 0.22602 Beta virt. eigenvalues -- 0.23284 0.23469 0.24098 0.24765 0.24850 Beta virt. eigenvalues -- 0.25106 0.25900 0.26451 0.27027 0.27333 Beta virt. eigenvalues -- 0.27941 0.28135 0.29002 0.29106 0.30223 Beta virt. eigenvalues -- 0.30540 0.31075 0.31758 0.32176 0.32769 Beta virt. eigenvalues -- 0.33373 0.33986 0.34527 0.34729 0.34829 Beta virt. eigenvalues -- 0.35749 0.36318 0.36439 0.37243 0.37688 Beta virt. eigenvalues -- 0.38130 0.38467 0.39030 0.39488 0.39600 Beta virt. eigenvalues -- 0.39975 0.40913 0.41097 0.41226 0.41768 Beta virt. eigenvalues -- 0.42115 0.42176 0.42934 0.43367 0.44008 Beta virt. eigenvalues -- 0.44424 0.44697 0.45348 0.45958 0.46199 Beta virt. eigenvalues -- 0.46681 0.47498 0.47857 0.48031 0.48399 Beta virt. eigenvalues -- 0.50036 0.50377 0.50992 0.51435 0.51921 Beta virt. eigenvalues -- 0.52353 0.53113 0.53704 0.54265 0.54715 Beta virt. eigenvalues -- 0.55547 0.55829 0.56454 0.57281 0.57718 Beta virt. eigenvalues -- 0.57922 0.58876 0.59458 0.60708 0.61884 Beta virt. eigenvalues -- 0.62265 0.62414 0.62689 0.62935 0.64816 Beta virt. eigenvalues -- 0.65281 0.66923 0.67172 0.68119 0.68683 Beta virt. eigenvalues -- 0.69725 0.70290 0.70720 0.71854 0.72162 Beta virt. eigenvalues -- 0.73408 0.73588 0.74606 0.75036 0.75907 Beta virt. eigenvalues -- 0.76328 0.77205 0.78153 0.78412 0.79070 Beta virt. eigenvalues -- 0.79351 0.80138 0.81078 0.82028 0.82226 Beta virt. eigenvalues -- 0.82995 0.83110 0.83658 0.84225 0.85009 Beta virt. eigenvalues -- 0.85337 0.85739 0.86293 0.86967 0.87051 Beta virt. eigenvalues -- 0.87934 0.89152 0.90306 0.90635 0.90978 Beta virt. eigenvalues -- 0.91118 0.92325 0.93068 0.93197 0.93739 Beta virt. eigenvalues -- 0.94325 0.95452 0.95958 0.97134 0.97325 Beta virt. eigenvalues -- 0.98001 0.98395 0.99466 0.99561 1.00051 Beta virt. eigenvalues -- 1.00656 1.01567 1.02022 1.02391 1.03647 Beta virt. eigenvalues -- 1.03925 1.04630 1.05221 1.05669 1.06024 Beta virt. eigenvalues -- 1.06794 1.07080 1.08216 1.08586 1.09327 Beta virt. eigenvalues -- 1.10679 1.11013 1.11669 1.12203 1.13018 Beta virt. eigenvalues -- 1.13932 1.14531 1.15028 1.15256 1.16445 Beta virt. eigenvalues -- 1.17205 1.17674 1.18720 1.20055 1.20857 Beta virt. eigenvalues -- 1.21096 1.22736 1.23131 1.23744 1.24207 Beta virt. eigenvalues -- 1.25992 1.26195 1.26912 1.27675 1.28664 Beta virt. eigenvalues -- 1.28893 1.29035 1.29945 1.31279 1.32499 Beta virt. eigenvalues -- 1.32752 1.35024 1.35329 1.36468 1.36848 Beta virt. eigenvalues -- 1.37817 1.38405 1.39485 1.40088 1.40457 Beta virt. eigenvalues -- 1.42388 1.43505 1.43656 1.44277 1.45032 Beta virt. eigenvalues -- 1.46464 1.46654 1.47501 1.48268 1.48920 Beta virt. eigenvalues -- 1.49556 1.50753 1.51319 1.51353 1.52210 Beta virt. eigenvalues -- 1.52572 1.53533 1.53824 1.54293 1.54874 Beta virt. eigenvalues -- 1.56683 1.57395 1.58312 1.58592 1.59311 Beta virt. eigenvalues -- 1.60019 1.60525 1.61103 1.61571 1.63438 Beta virt. eigenvalues -- 1.63999 1.64151 1.64393 1.65751 1.65937 Beta virt. eigenvalues -- 1.67031 1.67754 1.68032 1.69452 1.71026 Beta virt. eigenvalues -- 1.72038 1.73739 1.74229 1.75168 1.75579 Beta virt. eigenvalues -- 1.76727 1.77122 1.77537 1.78131 1.78894 Beta virt. eigenvalues -- 1.80197 1.81146 1.81238 1.82151 1.82847 Beta virt. eigenvalues -- 1.83456 1.83995 1.86445 1.86906 1.87624 Beta virt. eigenvalues -- 1.88760 1.89865 1.90000 1.91809 1.93174 Beta virt. eigenvalues -- 1.94090 1.95721 1.96448 1.96911 1.98998 Beta virt. eigenvalues -- 2.00223 2.00850 2.02044 2.02388 2.04831 Beta virt. eigenvalues -- 2.05868 2.07457 2.08027 2.08627 2.09906 Beta virt. eigenvalues -- 2.10100 2.11541 2.12100 2.12676 2.13953 Beta virt. eigenvalues -- 2.14152 2.15020 2.15887 2.16702 2.17978 Beta virt. eigenvalues -- 2.18292 2.19474 2.20641 2.21463 2.22849 Beta virt. eigenvalues -- 2.23494 2.24200 2.24880 2.25271 2.27344 Beta virt. eigenvalues -- 2.29204 2.30689 2.30970 2.32501 2.33149 Beta virt. eigenvalues -- 2.33811 2.34959 2.37407 2.38933 2.39946 Beta virt. eigenvalues -- 2.41431 2.42563 2.43247 2.44152 2.46376 Beta virt. eigenvalues -- 2.46684 2.48656 2.50409 2.52906 2.54491 Beta virt. eigenvalues -- 2.55172 2.56682 2.57604 2.59004 2.61741 Beta virt. eigenvalues -- 2.63244 2.65660 2.67598 2.69061 2.69563 Beta virt. eigenvalues -- 2.70412 2.71835 2.73839 2.74325 2.77444 Beta virt. eigenvalues -- 2.79672 2.82981 2.83455 2.85851 2.86942 Beta virt. eigenvalues -- 2.87653 2.89324 2.90083 2.93495 2.95125 Beta virt. eigenvalues -- 2.97473 2.99145 3.00692 3.03717 3.04907 Beta virt. eigenvalues -- 3.05699 3.10355 3.11171 3.13571 3.17639 Beta virt. eigenvalues -- 3.19639 3.21196 3.22362 3.22694 3.24579 Beta virt. eigenvalues -- 3.28515 3.28902 3.30031 3.32162 3.34370 Beta virt. eigenvalues -- 3.35683 3.36655 3.37222 3.39682 3.39996 Beta virt. eigenvalues -- 3.41853 3.43130 3.44049 3.45871 3.46762 Beta virt. eigenvalues -- 3.47999 3.49005 3.50701 3.51156 3.52319 Beta virt. eigenvalues -- 3.52949 3.54273 3.55304 3.57649 3.58408 Beta virt. eigenvalues -- 3.59895 3.60180 3.61481 3.62167 3.64942 Beta virt. eigenvalues -- 3.66914 3.67937 3.68294 3.69328 3.70980 Beta virt. eigenvalues -- 3.71816 3.73130 3.74420 3.75231 3.76881 Beta virt. eigenvalues -- 3.78002 3.79481 3.80339 3.80888 3.82419 Beta virt. eigenvalues -- 3.84070 3.85688 3.86479 3.89632 3.90985 Beta virt. eigenvalues -- 3.93224 3.94904 3.95967 3.96467 3.99172 Beta virt. eigenvalues -- 4.00534 4.00845 4.02482 4.03141 4.03842 Beta virt. eigenvalues -- 4.05543 4.06745 4.07910 4.09025 4.09244 Beta virt. eigenvalues -- 4.10949 4.12749 4.13505 4.14503 4.16562 Beta virt. eigenvalues -- 4.17101 4.18630 4.19612 4.20423 4.22249 Beta virt. eigenvalues -- 4.24281 4.25910 4.27051 4.29088 4.30788 Beta virt. eigenvalues -- 4.32977 4.33985 4.36332 4.39064 4.39848 Beta virt. eigenvalues -- 4.40992 4.43138 4.43636 4.44803 4.45869 Beta virt. eigenvalues -- 4.46896 4.48288 4.51861 4.52851 4.54204 Beta virt. eigenvalues -- 4.55050 4.56840 4.57135 4.59142 4.60808 Beta virt. eigenvalues -- 4.61149 4.62089 4.63534 4.65912 4.66964 Beta virt. eigenvalues -- 4.69093 4.70643 4.71660 4.74097 4.74612 Beta virt. eigenvalues -- 4.78269 4.78975 4.79915 4.82623 4.83668 Beta virt. eigenvalues -- 4.87061 4.89789 4.92041 4.94594 4.95107 Beta virt. eigenvalues -- 4.96566 4.96960 4.98352 4.98831 5.02315 Beta virt. eigenvalues -- 5.03177 5.05694 5.06232 5.07070 5.08625 Beta virt. eigenvalues -- 5.10120 5.11837 5.13207 5.14687 5.15974 Beta virt. eigenvalues -- 5.16417 5.18010 5.20094 5.20523 5.22200 Beta virt. eigenvalues -- 5.23557 5.24545 5.26279 5.28736 5.32529 Beta virt. eigenvalues -- 5.35029 5.36829 5.39582 5.40520 5.41359 Beta virt. eigenvalues -- 5.43641 5.49495 5.50400 5.52049 5.53945 Beta virt. eigenvalues -- 5.55587 5.58401 5.60275 5.63185 5.66503 Beta virt. eigenvalues -- 5.68942 5.70642 5.74251 5.81329 5.84368 Beta virt. eigenvalues -- 5.86545 5.89518 5.90352 5.93850 5.94995 Beta virt. eigenvalues -- 5.96073 5.98085 6.00393 6.02170 6.05872 Beta virt. eigenvalues -- 6.07457 6.13257 6.20866 6.25120 6.25773 Beta virt. eigenvalues -- 6.29951 6.31034 6.33447 6.38849 6.40362 Beta virt. eigenvalues -- 6.42849 6.46085 6.48648 6.49607 6.50210 Beta virt. eigenvalues -- 6.54354 6.56425 6.56845 6.58592 6.62215 Beta virt. eigenvalues -- 6.65626 6.66812 6.67532 6.68438 6.72751 Beta virt. eigenvalues -- 6.75306 6.79068 6.82294 6.83882 6.86733 Beta virt. eigenvalues -- 6.88134 6.91890 6.93060 6.96972 7.00126 Beta virt. eigenvalues -- 7.02436 7.05873 7.08556 7.13486 7.16683 Beta virt. eigenvalues -- 7.17457 7.18912 7.22176 7.24397 7.30980 Beta virt. eigenvalues -- 7.33832 7.38119 7.44134 7.47920 7.58557 Beta virt. eigenvalues -- 7.69424 7.77752 7.82585 7.94583 8.13642 Beta virt. eigenvalues -- 8.31673 8.32031 13.35247 14.79015 15.09190 Beta virt. eigenvalues -- 15.31500 17.13913 17.22467 17.78318 17.96328 Beta virt. eigenvalues -- 18.72429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.382929 0.401733 -0.021558 -0.010607 -0.002443 0.008872 2 C 0.401733 6.174404 0.350711 0.441436 -0.263577 -0.141492 3 H -0.021558 0.350711 0.408623 -0.004997 0.004131 -0.002413 4 H -0.010607 0.441436 -0.004997 0.372740 -0.039406 -0.028290 5 C -0.002443 -0.263577 0.004131 -0.039406 6.282426 0.486911 6 H 0.008872 -0.141492 -0.002413 -0.028290 0.486911 0.578582 7 C 0.004693 0.092643 -0.049200 0.011719 -0.368459 -0.159892 8 H -0.010564 0.002077 0.000284 0.006578 -0.203152 -0.032075 9 C 0.002098 -0.052292 -0.011061 -0.004915 -0.014986 0.022564 10 H 0.000030 0.004249 -0.000635 0.000881 -0.081443 -0.004688 11 H 0.001345 -0.007553 0.003956 -0.003365 0.014991 0.005980 12 C 0.002489 0.003821 -0.001129 -0.002403 -0.059844 0.008534 13 H 0.000355 -0.001881 -0.000339 -0.000245 0.008872 0.000561 14 H -0.000027 -0.000001 -0.000135 -0.000061 0.003748 0.000878 15 H 0.000081 0.000342 0.000177 -0.000097 0.000087 0.000151 16 O -0.002532 0.090098 0.011412 0.011214 -0.216360 -0.042275 17 O 0.004104 0.007711 -0.000494 -0.024185 -0.138210 0.010247 18 H -0.000923 -0.005177 0.000388 0.000743 -0.015225 0.023923 19 O 0.001087 0.009489 0.007334 -0.001143 0.050654 0.003940 20 O -0.004325 -0.015059 -0.000700 0.000451 0.048167 -0.030053 7 8 9 10 11 12 1 H 0.004693 -0.010564 0.002098 0.000030 0.001345 0.002489 2 C 0.092643 0.002077 -0.052292 0.004249 -0.007553 0.003821 3 H -0.049200 0.000284 -0.011061 -0.000635 0.003956 -0.001129 4 H 0.011719 0.006578 -0.004915 0.000881 -0.003365 -0.002403 5 C -0.368459 -0.203152 -0.014986 -0.081443 0.014991 -0.059844 6 H -0.159892 -0.032075 0.022564 -0.004688 0.005980 0.008534 7 C 5.928292 0.258419 -0.081116 -0.034125 -0.011293 0.008848 8 H 0.258419 0.665673 -0.037689 0.024610 -0.012075 -0.024114 9 C -0.081116 -0.037689 5.767203 0.479547 0.345891 -0.016768 10 H -0.034125 0.024610 0.479547 0.545603 -0.076655 -0.018299 11 H -0.011293 -0.012075 0.345891 -0.076655 0.430409 -0.034381 12 C 0.008848 -0.024114 -0.016768 -0.018299 -0.034381 5.958217 13 H -0.004200 -0.014499 0.027720 -0.007410 0.004036 0.367447 14 H -0.019940 -0.001048 0.009993 -0.018839 0.009183 0.386281 15 H -0.001710 -0.004189 -0.029330 0.006197 -0.012489 0.421314 16 O 0.052763 0.006897 0.034388 -0.016042 0.016452 0.001025 17 O 0.017308 0.001458 -0.014372 -0.000441 -0.002331 -0.001513 18 H 0.002731 0.000332 0.002132 0.000594 -0.000093 -0.000095 19 O -0.093862 -0.065313 0.035533 0.004381 -0.003446 0.006826 20 O -0.143895 0.092979 -0.012499 -0.003155 -0.001853 0.000611 13 14 15 16 17 18 1 H 0.000355 -0.000027 0.000081 -0.002532 0.004104 -0.000923 2 C -0.001881 -0.000001 0.000342 0.090098 0.007711 -0.005177 3 H -0.000339 -0.000135 0.000177 0.011412 -0.000494 0.000388 4 H -0.000245 -0.000061 -0.000097 0.011214 -0.024185 0.000743 5 C 0.008872 0.003748 0.000087 -0.216360 -0.138210 -0.015225 6 H 0.000561 0.000878 0.000151 -0.042275 0.010247 0.023923 7 C -0.004200 -0.019940 -0.001710 0.052763 0.017308 0.002731 8 H -0.014499 -0.001048 -0.004189 0.006897 0.001458 0.000332 9 C 0.027720 0.009993 -0.029330 0.034388 -0.014372 0.002132 10 H -0.007410 -0.018839 0.006197 -0.016042 -0.000441 0.000594 11 H 0.004036 0.009183 -0.012489 0.016452 -0.002331 -0.000093 12 C 0.367447 0.386281 0.421314 0.001025 -0.001513 -0.000095 13 H 0.358672 0.004794 0.005323 -0.000255 -0.000121 -0.000005 14 H 0.004794 0.352688 -0.007538 0.001017 -0.000061 -0.000041 15 H 0.005323 -0.007538 0.366122 -0.000991 -0.000227 0.000007 16 O -0.000255 0.001017 -0.000991 8.716997 -0.199116 0.034202 17 O -0.000121 -0.000061 -0.000227 -0.199116 8.507288 0.170385 18 H -0.000005 -0.000041 0.000007 0.034202 0.170385 0.602934 19 O -0.001978 -0.015005 0.005097 -0.006579 0.004288 -0.001925 20 O -0.002537 0.003309 -0.000867 0.004513 -0.001229 -0.000741 19 20 1 H 0.001087 -0.004325 2 C 0.009489 -0.015059 3 H 0.007334 -0.000700 4 H -0.001143 0.000451 5 C 0.050654 0.048167 6 H 0.003940 -0.030053 7 C -0.093862 -0.143895 8 H -0.065313 0.092979 9 C 0.035533 -0.012499 10 H 0.004381 -0.003155 11 H -0.003446 -0.001853 12 C 0.006826 0.000611 13 H -0.001978 -0.002537 14 H -0.015005 0.003309 15 H 0.005097 -0.000867 16 O -0.006579 0.004513 17 O 0.004288 -0.001229 18 H -0.001925 -0.000741 19 O 8.596647 -0.246022 20 O -0.246022 8.700429 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000153 -0.001816 0.000036 -0.000591 0.001676 0.000355 2 C -0.001816 0.014922 -0.003762 0.005559 0.032197 -0.003183 3 H 0.000036 -0.003762 0.003492 -0.001918 -0.008889 0.000791 4 H -0.000591 0.005559 -0.001918 0.002661 0.003990 -0.000998 5 C 0.001676 0.032197 -0.008889 0.003990 0.028246 -0.031384 6 H 0.000355 -0.003183 0.000791 -0.000998 -0.031384 -0.002932 7 C -0.000169 -0.022956 0.006722 -0.005049 0.035780 0.021624 8 H 0.000347 -0.009919 0.002013 -0.001120 -0.014299 0.008933 9 C -0.000067 -0.003493 -0.000755 -0.000370 -0.012349 0.002638 10 H -0.000039 -0.001142 0.000109 -0.000082 0.007727 0.001334 11 H 0.000059 -0.001262 0.000890 -0.000269 -0.007619 -0.000257 12 C -0.000030 -0.000788 0.000301 -0.000147 -0.005278 0.000463 13 H -0.000048 0.000131 0.000070 -0.000027 0.000072 -0.000057 14 H 0.000008 0.000120 0.000037 -0.000004 -0.001410 0.000000 15 H -0.000031 -0.000316 -0.000097 0.000024 0.003126 -0.000004 16 O 0.000002 -0.004868 0.001491 -0.000931 -0.007085 0.001919 17 O 0.000048 -0.000131 0.000029 -0.000261 -0.003761 0.000508 18 H 0.000004 -0.000571 0.000030 -0.000148 0.000523 0.000678 19 O -0.000096 -0.001527 0.000199 -0.000288 -0.031035 -0.000514 20 O 0.000316 0.003130 -0.000248 0.000340 0.018650 -0.005645 7 8 9 10 11 12 1 H -0.000169 0.000347 -0.000067 -0.000039 0.000059 -0.000030 2 C -0.022956 -0.009919 -0.003493 -0.001142 -0.001262 -0.000788 3 H 0.006722 0.002013 -0.000755 0.000109 0.000890 0.000301 4 H -0.005049 -0.001120 -0.000370 -0.000082 -0.000269 -0.000147 5 C 0.035780 -0.014299 -0.012349 0.007727 -0.007619 -0.005278 6 H 0.021624 0.008933 0.002638 0.001334 -0.000257 0.000463 7 C -0.043489 0.002185 -0.013820 -0.002556 -0.000193 0.006920 8 H 0.002185 0.024028 -0.001496 -0.001330 0.002702 0.003188 9 C -0.013820 -0.001496 0.023870 0.000414 -0.001757 -0.008570 10 H -0.002556 -0.001330 0.000414 -0.007398 0.005361 0.000202 11 H -0.000193 0.002702 -0.001757 0.005361 -0.001423 0.000705 12 C 0.006920 0.003188 -0.008570 0.000202 0.000705 0.013403 13 H -0.002742 -0.000664 0.001563 0.000524 0.000011 -0.002917 14 H 0.001828 0.001535 -0.004360 0.001475 -0.000582 0.004999 15 H -0.005887 -0.001485 0.006851 -0.002681 0.000384 -0.010482 16 O -0.002711 0.002405 0.003033 -0.000210 0.001443 0.001294 17 O 0.000527 0.000364 0.000719 0.000082 0.000112 0.000112 18 H -0.001368 -0.000065 0.000405 -0.000031 0.000053 0.000007 19 O 0.022670 -0.015708 0.019643 -0.003538 0.002204 -0.006148 20 O -0.011698 0.004230 -0.004677 0.000382 -0.000244 0.000450 13 14 15 16 17 18 1 H -0.000048 0.000008 -0.000031 0.000002 0.000048 0.000004 2 C 0.000131 0.000120 -0.000316 -0.004868 -0.000131 -0.000571 3 H 0.000070 0.000037 -0.000097 0.001491 0.000029 0.000030 4 H -0.000027 -0.000004 0.000024 -0.000931 -0.000261 -0.000148 5 C 0.000072 -0.001410 0.003126 -0.007085 -0.003761 0.000523 6 H -0.000057 0.000000 -0.000004 0.001919 0.000508 0.000678 7 C -0.002742 0.001828 -0.005887 -0.002711 0.000527 -0.001368 8 H -0.000664 0.001535 -0.001485 0.002405 0.000364 -0.000065 9 C 0.001563 -0.004360 0.006851 0.003033 0.000719 0.000405 10 H 0.000524 0.001475 -0.002681 -0.000210 0.000082 -0.000031 11 H 0.000011 -0.000582 0.000384 0.001443 0.000112 0.000053 12 C -0.002917 0.004999 -0.010482 0.001294 0.000112 0.000007 13 H 0.000437 -0.002215 0.003593 -0.000148 0.000000 0.000001 14 H -0.002215 0.002515 -0.003215 0.000157 -0.000003 -0.000003 15 H 0.003593 -0.003215 0.010142 -0.000432 -0.000006 -0.000001 16 O -0.000148 0.000157 -0.000432 0.004392 0.000301 -0.000079 17 O 0.000000 -0.000003 -0.000006 0.000301 0.001278 0.000371 18 H 0.000001 -0.000003 -0.000001 -0.000079 0.000371 -0.000055 19 O 0.003457 -0.001063 0.001569 0.004053 0.000462 0.000612 20 O -0.000343 0.000842 -0.000535 -0.001778 -0.000518 -0.000137 19 20 1 H -0.000096 0.000316 2 C -0.001527 0.003130 3 H 0.000199 -0.000248 4 H -0.000288 0.000340 5 C -0.031035 0.018650 6 H -0.000514 -0.005645 7 C 0.022670 -0.011698 8 H -0.015708 0.004230 9 C 0.019643 -0.004677 10 H -0.003538 0.000382 11 H 0.002204 -0.000244 12 C -0.006148 0.000450 13 H 0.003457 -0.000343 14 H -0.001063 0.000842 15 H 0.001569 -0.000535 16 O 0.004053 -0.001778 17 O 0.000462 -0.000518 18 H 0.000612 -0.000137 19 O 0.439870 -0.151376 20 O -0.151376 0.861140 Mulliken charges and spin densities: 1 2 1 H 0.243163 -0.000190 2 C -1.091679 0.000327 3 H 0.305646 0.000543 4 H 0.273954 0.000368 5 C 0.503120 0.008877 6 H 0.290037 -0.005732 7 C 0.590277 -0.014383 8 H 0.345409 0.005843 9 C -0.452038 0.007423 10 H 0.195641 -0.001395 11 H 0.333290 0.000320 12 C -1.006868 -0.002320 13 H 0.255689 0.000700 14 H 0.290805 0.000661 15 H 0.252540 0.000516 16 O -0.496828 0.002250 17 O -0.340489 0.000235 18 H 0.185857 0.000227 19 O -0.290002 0.283447 20 O -0.387524 0.712282 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.268915 0.001048 5 C 0.793157 0.003146 7 C 0.935686 -0.008540 9 C 0.076892 0.006348 12 C -0.207834 -0.000443 16 O -0.496828 0.002250 17 O -0.154632 0.000463 19 O -0.290002 0.283447 20 O -0.387524 0.712282 Electronic spatial extent (au): = 1435.4254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= -1.5980 Z= 0.7224 Tot= 1.7540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1926 YY= -58.4862 ZZ= -52.6490 XY= -7.2458 XZ= 0.4513 YZ= -3.0946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9167 YY= -3.3769 ZZ= 2.4603 XY= -7.2458 XZ= 0.4513 YZ= -3.0946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0300 YYY= -2.5193 ZZZ= -7.4510 XYY= -12.0200 XXY= 13.0470 XXZ= -6.9038 XZZ= -7.3067 YZZ= 6.4315 YYZ= -6.1278 XYZ= 8.1524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.1279 YYYY= -503.9724 ZZZZ= -262.4836 XXXY= -24.2265 XXXZ= 30.1556 YYYX= -10.8032 YYYZ= -1.8329 ZZZX= 25.9166 ZZZY= -3.3320 XXYY= -245.8651 XXZZ= -201.5229 YYZZ= -124.9290 XXYZ= -19.2008 YYXZ= 6.7350 ZZXY= -9.8699 N-N= 4.981398751187D+02 E-N=-2.162990362358D+03 KE= 4.946830817477D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01529 -0.00545 -0.00510 2 C(13) -0.00090 -1.01116 -0.36081 -0.33729 3 H(1) 0.00012 0.55163 0.19684 0.18400 4 H(1) 0.00032 1.42061 0.50691 0.47386 5 C(13) 0.00315 3.54313 1.26428 1.18186 6 H(1) -0.00033 -1.46908 -0.52420 -0.49003 7 C(13) -0.00998 -11.21842 -4.00301 -3.74206 8 H(1) 0.00283 12.63605 4.50886 4.21493 9 C(13) 0.00006 0.06754 0.02410 0.02253 10 H(1) -0.00015 -0.68417 -0.24413 -0.22821 11 H(1) -0.00038 -1.71853 -0.61322 -0.57324 12 C(13) 0.00007 0.08165 0.02913 0.02723 13 H(1) 0.00007 0.31520 0.11247 0.10514 14 H(1) 0.00014 0.63112 0.22520 0.21052 15 H(1) 0.00000 -0.01591 -0.00568 -0.00531 16 O(17) 0.00001 -0.00358 -0.00128 -0.00119 17 O(17) 0.00105 -0.63662 -0.22716 -0.21235 18 H(1) 0.00004 0.17483 0.06239 0.05832 19 O(17) 0.04006 -24.28529 -8.66559 -8.10070 20 O(17) 0.03809 -23.09239 -8.23994 -7.70279 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000636 0.000792 -0.000156 2 Atom 0.000195 0.000982 -0.001176 3 Atom -0.000737 0.002041 -0.001305 4 Atom 0.000744 0.000279 -0.001023 5 Atom 0.022568 -0.006892 -0.015676 6 Atom 0.008580 -0.000860 -0.007720 7 Atom -0.007225 0.014634 -0.007409 8 Atom -0.010238 0.011218 -0.000980 9 Atom -0.005558 0.009116 -0.003558 10 Atom -0.004076 0.005546 -0.001470 11 Atom -0.002331 0.004624 -0.002293 12 Atom -0.001321 0.004372 -0.003051 13 Atom -0.000164 0.002296 -0.002132 14 Atom 0.003074 0.000780 -0.003854 15 Atom -0.000395 0.001654 -0.001259 16 Atom 0.000814 0.006606 -0.007420 17 Atom 0.003181 -0.001465 -0.001716 18 Atom 0.002495 -0.001441 -0.001054 19 Atom 1.271776 -0.751200 -0.520576 20 Atom 2.439255 -1.466250 -0.973005 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001884 -0.001451 -0.002193 2 Atom 0.002624 -0.001573 -0.001323 3 Atom 0.001652 -0.000360 -0.000934 4 Atom 0.001865 -0.000761 -0.000752 5 Atom 0.000213 -0.008148 -0.000518 6 Atom 0.010045 -0.005507 -0.001351 7 Atom 0.005352 -0.004079 -0.004568 8 Atom -0.000573 -0.000765 -0.012328 9 Atom -0.000709 -0.000007 0.003627 10 Atom -0.000234 0.000044 0.005394 11 Atom 0.000076 0.000045 0.000300 12 Atom -0.004389 -0.000674 0.000095 13 Atom -0.003417 0.000727 -0.000849 14 Atom -0.006129 -0.002601 0.002245 15 Atom -0.001954 -0.000563 0.000922 16 Atom 0.009565 0.001370 0.000102 17 Atom 0.000900 0.002331 0.000165 18 Atom 0.001219 0.001928 0.000518 19 Atom -0.255504 0.799033 -0.146558 20 Atom -0.476823 1.452474 -0.193167 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.047 -0.374 -0.349 -0.5453 0.7177 0.4331 1 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.6940 0.0967 0.7134 Bcc 0.0038 2.042 0.729 0.681 0.4701 0.6896 -0.5508 Baa -0.0023 -0.312 -0.111 -0.104 0.7222 -0.3295 0.6082 2 C(13) Bbb -0.0017 -0.229 -0.082 -0.076 -0.3015 0.6414 0.7055 Bcc 0.0040 0.541 0.193 0.181 0.6225 0.6928 -0.3639 Baa -0.0016 -0.847 -0.302 -0.283 -0.4983 0.4218 0.7575 3 H(1) Bbb -0.0015 -0.775 -0.277 -0.258 0.7648 -0.1977 0.6132 Bcc 0.0030 1.622 0.579 0.541 0.4084 0.8849 -0.2241 Baa -0.0014 -0.752 -0.268 -0.251 -0.4205 0.7139 0.5599 4 H(1) Bbb -0.0013 -0.687 -0.245 -0.229 0.5549 -0.2858 0.7812 Bcc 0.0027 1.439 0.514 0.480 0.7178 0.6392 -0.2760 Baa -0.0174 -2.330 -0.831 -0.777 0.1995 0.0444 0.9789 5 C(13) Bbb -0.0069 -0.923 -0.329 -0.308 -0.0187 0.9990 -0.0415 Bcc 0.0242 3.252 1.160 1.085 0.9797 0.0100 -0.2001 Baa -0.0100 -5.359 -1.912 -1.788 0.4362 -0.3555 0.8267 6 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 -0.3418 0.7843 0.5176 Bcc 0.0162 8.630 3.079 2.879 0.8324 0.5084 -0.2206 Baa -0.0114 -1.531 -0.546 -0.511 0.7133 -0.0237 0.7004 7 C(13) Bbb -0.0057 -0.760 -0.271 -0.253 -0.6567 0.3262 0.6799 Bcc 0.0171 2.290 0.817 0.764 0.2446 0.9450 -0.2171 Baa -0.0107 -5.699 -2.034 -1.901 0.9066 0.2247 0.3571 8 H(1) Bbb -0.0082 -4.371 -1.560 -1.458 -0.4219 0.4772 0.7709 Bcc 0.0189 10.070 3.593 3.359 -0.0029 0.8496 -0.5274 Baa -0.0056 -0.754 -0.269 -0.251 0.9864 0.0824 -0.1421 9 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 0.1583 -0.2466 0.9561 Bcc 0.0101 1.357 0.484 0.453 -0.0438 0.9656 0.2563 Baa -0.0045 -2.378 -0.848 -0.793 -0.3699 -0.4477 0.8141 10 H(1) Bbb -0.0040 -2.144 -0.765 -0.715 0.9289 -0.1644 0.3317 Bcc 0.0085 4.522 1.613 1.508 -0.0147 0.8790 0.4767 Baa -0.0024 -1.260 -0.450 -0.420 0.8056 0.0167 -0.5922 11 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.5923 -0.0415 0.8046 Bcc 0.0046 2.474 0.883 0.825 0.0111 0.9990 0.0433 Baa -0.0040 -0.539 -0.192 -0.180 0.7709 0.3977 0.4975 12 C(13) Bbb -0.0028 -0.370 -0.132 -0.123 -0.4199 -0.2701 0.8665 Bcc 0.0068 0.909 0.324 0.303 -0.4789 0.8769 0.0413 Baa -0.0026 -1.389 -0.496 -0.463 0.7995 0.4997 -0.3334 13 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.1905 0.3154 0.9297 Bcc 0.0049 2.601 0.928 0.868 -0.5697 0.8067 -0.1569 Baa -0.0048 -2.548 -0.909 -0.850 0.1093 -0.2665 0.9576 14 H(1) Bbb -0.0043 -2.294 -0.819 -0.765 0.6606 0.7394 0.1304 Bcc 0.0091 4.842 1.728 1.615 0.7428 -0.6183 -0.2568 Baa -0.0016 -0.842 -0.300 -0.281 0.8629 0.4993 0.0785 15 H(1) Bbb -0.0015 -0.814 -0.291 -0.272 0.0548 -0.2469 0.9675 Bcc 0.0031 1.656 0.591 0.552 -0.5025 0.8305 0.2404 Baa -0.0081 0.584 0.208 0.195 -0.4259 0.2717 0.8630 16 O(17) Bbb -0.0057 0.411 0.147 0.137 0.6797 -0.5334 0.5034 Bcc 0.0137 -0.994 -0.355 -0.332 0.5971 0.8010 0.0425 Baa -0.0027 0.194 0.069 0.065 -0.3863 0.1628 0.9079 17 O(17) Bbb -0.0016 0.114 0.041 0.038 -0.0817 0.9744 -0.2095 Bcc 0.0043 -0.308 -0.110 -0.103 0.9188 0.1551 0.3631 Baa -0.0019 -1.015 -0.362 -0.338 -0.4265 0.1203 0.8965 18 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 -0.1776 0.9607 -0.2134 Bcc 0.0037 1.965 0.701 0.656 0.8869 0.2502 0.3883 Baa -0.8555 61.902 22.088 20.648 -0.2347 0.5506 0.8010 19 O(17) Bbb -0.7566 54.748 19.535 18.262 0.2937 0.8257 -0.4815 Bcc 1.6121 -116.650 -41.624 -38.910 0.9266 -0.1222 0.3556 Baa -1.5349 111.068 39.632 37.048 -0.0870 0.8513 0.5174 20 O(17) Bbb -1.4976 108.366 38.668 36.147 -0.3512 -0.5122 0.7838 Bcc 3.0326 -219.434 -78.299 -73.195 0.9323 -0.1136 0.3435 --------------------------------------------------------------------------------- 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 -0.000925618 -0.000339578 -0.004028118 2 6 0.000655482 0.000757402 -0.000425417 3 1 -0.000672922 0.003575305 0.000552701 4 1 0.003892598 0.000261622 -0.000192900 5 6 -0.000673749 -0.001665853 -0.005164145 6 1 0.001255024 -0.002862504 -0.000793127 7 6 0.000660039 0.005163774 -0.002144016 8 1 -0.001262674 -0.000768446 -0.002700491 9 6 -0.000403161 0.000479529 0.000905014 10 1 0.001023534 0.000014624 0.003659743 11 1 0.001196968 0.003523001 -0.000885878 12 6 -0.000651234 -0.000041397 0.000138238 13 1 -0.001712256 0.000596201 -0.003730215 14 1 -0.002076280 -0.003116809 0.001335698 15 1 -0.001960171 0.003117941 0.002190983 16 8 -0.012917391 0.003623553 0.007720513 17 8 0.016299772 0.006343218 -0.006494178 18 1 0.000734923 -0.009498928 0.007284394 19 8 -0.004659968 0.008366055 0.014490554 20 8 0.002197082 -0.017528710 -0.011719353 ------------------------------------------------------------------- Cartesian Forces: Max 0.017528710 RMS 0.005312537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021147440 RMS 0.003904945 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 --- 0.00299 0.00320 0.00403 0.00403 0.00562 Eigenvalues --- 0.00667 0.01213 0.03469 0.03698 0.04204 Eigenvalues --- 0.04746 0.04766 0.04804 0.05422 0.05514 Eigenvalues --- 0.05537 0.05759 0.07507 0.07987 0.08440 Eigenvalues --- 0.12275 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16796 0.17367 Eigenvalues --- 0.19404 0.19790 0.21909 0.25000 0.25000 Eigenvalues --- 0.28940 0.29082 0.29663 0.29664 0.33957 Eigenvalues --- 0.33977 0.34071 0.34072 0.34163 0.34165 Eigenvalues --- 0.34186 0.34232 0.34233 0.34412 0.34865 Eigenvalues --- 0.37547 0.40115 0.52359 0.61440 RFO step: Lambda=-3.62309356D-03 EMin= 2.99109671D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03218714 RMS(Int)= 0.00066802 Iteration 2 RMS(Cart)= 0.00060136 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07211 -0.00411 0.00000 -0.01192 -0.01192 2.06019 R2 2.06939 -0.00361 0.00000 -0.01045 -0.01045 2.05894 R3 2.06640 -0.00389 0.00000 -0.01119 -0.01119 2.05521 R4 2.88641 -0.00654 0.00000 -0.02179 -0.02179 2.86462 R5 2.07369 -0.00321 0.00000 -0.00933 -0.00933 2.06435 R6 2.90128 -0.00774 0.00000 -0.02641 -0.02641 2.87487 R7 2.71398 -0.00937 0.00000 -0.02316 -0.02316 2.69082 R8 2.07017 -0.00301 0.00000 -0.00871 -0.00871 2.06147 R9 2.88639 -0.00723 0.00000 -0.02409 -0.02409 2.86230 R10 2.79195 -0.00974 0.00000 -0.02765 -0.02765 2.76430 R11 2.07053 -0.00378 0.00000 -0.01095 -0.01095 2.05957 R12 2.07208 -0.00380 0.00000 -0.01104 -0.01104 2.06105 R13 2.89832 -0.00639 0.00000 -0.02170 -0.02170 2.87662 R14 2.07402 -0.00411 0.00000 -0.01198 -0.01198 2.06204 R15 2.06940 -0.00393 0.00000 -0.01137 -0.01137 2.05803 R16 2.07055 -0.00427 0.00000 -0.01237 -0.01237 2.05818 R17 2.75030 -0.01732 0.00000 -0.04569 -0.04569 2.70461 R18 1.84257 -0.01198 0.00000 -0.02272 -0.02272 1.81985 R19 2.49819 -0.02115 0.00000 -0.03422 -0.03422 2.46397 A1 1.89970 0.00059 0.00000 0.00222 0.00220 1.90190 A2 1.88855 0.00046 0.00000 0.00358 0.00358 1.89213 A3 1.92836 -0.00062 0.00000 -0.00420 -0.00421 1.92416 A4 1.88840 0.00056 0.00000 0.00417 0.00417 1.89257 A5 1.94809 -0.00080 0.00000 -0.00526 -0.00527 1.94282 A6 1.90936 -0.00013 0.00000 -0.00006 -0.00006 1.90930 A7 1.91766 0.00050 0.00000 0.00413 0.00413 1.92178 A8 1.97767 -0.00156 0.00000 -0.01047 -0.01048 1.96719 A9 1.95136 0.00036 0.00000 0.00013 0.00009 1.95145 A10 1.87375 0.00036 0.00000 0.00151 0.00152 1.87527 A11 1.89410 -0.00004 0.00000 0.00581 0.00580 1.89990 A12 1.84528 0.00042 0.00000 -0.00065 -0.00067 1.84461 A13 1.88490 0.00041 0.00000 0.00119 0.00116 1.88606 A14 2.03484 -0.00145 0.00000 -0.00986 -0.00987 2.02496 A15 1.90219 0.00040 0.00000 0.00150 0.00149 1.90367 A16 1.94553 0.00028 0.00000 -0.00023 -0.00025 1.94528 A17 1.84000 0.00008 0.00000 0.00789 0.00788 1.84788 A18 1.84611 0.00042 0.00000 0.00138 0.00137 1.84749 A19 1.89786 0.00029 0.00000 -0.00073 -0.00073 1.89713 A20 1.88201 0.00021 0.00000 -0.00090 -0.00090 1.88111 A21 1.97554 -0.00146 0.00000 -0.00784 -0.00784 1.96770 A22 1.85565 -0.00008 0.00000 0.00387 0.00386 1.85951 A23 1.93108 0.00052 0.00000 0.00256 0.00254 1.93362 A24 1.91720 0.00059 0.00000 0.00365 0.00364 1.92084 A25 1.94206 -0.00057 0.00000 -0.00378 -0.00379 1.93827 A26 1.94549 -0.00064 0.00000 -0.00431 -0.00432 1.94117 A27 1.92791 -0.00017 0.00000 -0.00039 -0.00039 1.92752 A28 1.88373 0.00051 0.00000 0.00189 0.00188 1.88560 A29 1.88006 0.00047 0.00000 0.00358 0.00359 1.88365 A30 1.88209 0.00049 0.00000 0.00353 0.00353 1.88562 A31 1.87344 -0.00220 0.00000 -0.00866 -0.00866 1.86478 A32 1.74561 -0.00065 0.00000 -0.00399 -0.00399 1.74162 A33 1.95681 -0.00370 0.00000 -0.01459 -0.01459 1.94222 D1 -1.00659 0.00012 0.00000 -0.00042 -0.00041 -1.00700 D2 1.08919 -0.00011 0.00000 -0.00255 -0.00255 1.08664 D3 -3.11079 -0.00040 0.00000 -0.01064 -0.01063 -3.12142 D4 -3.12303 0.00033 0.00000 0.00323 0.00323 -3.11980 D5 -1.02725 0.00011 0.00000 0.00110 0.00108 -1.02616 D6 1.05597 -0.00018 0.00000 -0.00699 -0.00699 1.04897 D7 1.07075 0.00023 0.00000 0.00139 0.00139 1.07214 D8 -3.11666 0.00000 0.00000 -0.00074 -0.00075 -3.11740 D9 -1.03344 -0.00029 0.00000 -0.00883 -0.00883 -1.04227 D10 -0.89601 0.00023 0.00000 -0.00043 -0.00043 -0.89644 D11 1.30951 -0.00015 0.00000 -0.00733 -0.00733 1.30218 D12 -2.88654 -0.00028 0.00000 -0.01108 -0.01107 -2.89761 D13 1.22459 0.00013 0.00000 -0.00078 -0.00078 1.22381 D14 -2.85307 -0.00026 0.00000 -0.00768 -0.00768 -2.86075 D15 -0.76594 -0.00038 0.00000 -0.01142 -0.01142 -0.77736 D16 -3.03907 0.00045 0.00000 0.00627 0.00626 -3.03281 D17 -0.83355 0.00007 0.00000 -0.00063 -0.00064 -0.83418 D18 1.25359 -0.00006 0.00000 -0.00438 -0.00438 1.24921 D19 1.21374 0.00074 0.00000 0.00669 0.00670 1.22044 D20 -0.90413 -0.00008 0.00000 -0.00247 -0.00247 -0.90661 D21 -2.90973 -0.00069 0.00000 -0.00660 -0.00661 -2.91634 D22 1.13662 0.00021 0.00000 0.00510 0.00509 1.14171 D23 -0.86856 0.00004 0.00000 0.00140 0.00141 -0.86715 D24 -2.99301 0.00008 0.00000 0.00246 0.00246 -2.99055 D25 -2.97155 -0.00017 0.00000 -0.00158 -0.00158 -2.97312 D26 1.30646 -0.00034 0.00000 -0.00527 -0.00526 1.30120 D27 -0.81799 -0.00030 0.00000 -0.00421 -0.00421 -0.82220 D28 -0.98039 0.00030 0.00000 0.00839 0.00838 -0.97201 D29 -2.98557 0.00013 0.00000 0.00469 0.00470 -2.98087 D30 1.17316 0.00017 0.00000 0.00575 0.00575 1.17891 D31 1.25347 0.00058 0.00000 -0.00154 -0.00153 1.25194 D32 -0.76613 -0.00012 0.00000 -0.00769 -0.00769 -0.77381 D33 -2.82905 -0.00068 0.00000 -0.01177 -0.01178 -2.84083 D34 1.03922 -0.00009 0.00000 0.00032 0.00033 1.03955 D35 -1.06454 0.00010 0.00000 0.00346 0.00346 -1.06108 D36 3.12654 0.00002 0.00000 0.00210 0.00210 3.12864 D37 -3.10881 -0.00037 0.00000 -0.00434 -0.00434 -3.11315 D38 1.07061 -0.00019 0.00000 -0.00120 -0.00121 1.06940 D39 -1.02149 -0.00026 0.00000 -0.00256 -0.00257 -1.02406 D40 -1.06537 0.00020 0.00000 0.00415 0.00416 -1.06120 D41 3.11406 0.00038 0.00000 0.00729 0.00729 3.12135 D42 1.02195 0.00031 0.00000 0.00593 0.00594 1.02789 D43 1.99251 -0.00080 0.00000 -0.08631 -0.08631 1.90621 Item Value Threshold Converged? Maximum Force 0.021147 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.144442 0.001800 NO RMS Displacement 0.032172 0.001200 NO Predicted change in Energy=-1.844425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.026353 -0.895076 2.415497 2 6 0 -1.382006 -1.090792 1.403690 3 1 0 -1.038317 -2.076587 1.091928 4 1 0 -2.469495 -1.093822 1.416429 5 6 0 -0.892658 -0.012022 0.457791 6 1 0 -1.229418 0.969042 0.800516 7 6 0 0.624509 0.036306 0.356486 8 1 0 1.029728 0.083703 1.368203 9 6 0 1.272353 -1.071152 -0.448522 10 1 0 0.966322 -0.971156 -1.489763 11 1 0 0.867177 -2.020246 -0.095549 12 6 0 2.789924 -1.074810 -0.329395 13 1 0 3.101365 -1.203543 0.708447 14 1 0 3.216382 -0.142275 -0.696239 15 1 0 3.215094 -1.891803 -0.910756 16 8 0 -1.360794 -0.221078 -0.870628 17 8 0 -2.769465 0.031660 -0.858520 18 1 0 -2.791727 0.858289 -1.352077 19 8 0 1.020682 1.286124 -0.292206 20 8 0 0.834869 2.308013 0.496028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090205 0.000000 3 H 1.774245 1.089546 0.000000 4 H 1.766435 1.087568 1.766182 0.000000 5 C 2.151806 1.515892 2.164665 2.139086 0.000000 6 H 2.474739 2.151747 3.065502 2.484461 1.092408 7 C 2.798632 2.528455 2.787505 3.460278 1.521313 8 H 2.506452 2.682752 3.003330 3.692350 2.129221 9 C 3.676637 3.236772 2.953486 4.180907 2.574963 10 H 4.384928 3.728408 3.450461 4.501759 2.858095 11 H 3.340182 2.858396 2.245926 3.778587 2.726934 12 C 4.704328 4.517614 4.204657 5.541637 3.912875 13 H 4.477413 4.538357 4.248085 5.616738 4.175496 14 H 5.315112 5.143399 5.004155 6.139870 4.270007 15 H 5.481541 5.208801 4.704932 6.194119 4.720183 16 O 3.371163 2.435030 2.720025 2.687290 1.423921 17 O 3.823148 2.881412 3.353481 2.555794 2.292812 18 H 4.515024 3.657934 4.202512 3.402821 2.763969 19 O 4.034803 3.781362 4.178891 4.556853 2.430751 20 O 4.172324 4.158155 4.805064 4.830987 2.892814 6 7 8 9 10 6 H 0.000000 7 C 2.122311 0.000000 8 H 2.491954 1.090881 0.000000 9 C 3.461408 1.514663 2.166344 0.000000 10 H 3.719008 2.130833 3.047083 1.089879 0.000000 11 H 3.759586 2.119582 2.568188 1.090658 1.747641 12 C 4.648563 2.528642 2.705971 1.522244 2.163959 13 H 4.846058 2.792117 2.526649 2.168268 3.073196 14 H 4.820834 2.803200 3.015700 2.168738 2.525766 15 H 5.555769 3.469097 3.724527 2.159021 2.497962 16 O 2.055813 2.348081 3.289354 2.798975 2.522184 17 O 2.450068 3.604903 4.403961 4.209583 3.919211 18 H 2.662092 3.907111 4.754306 4.588671 4.181957 19 O 2.521414 1.462806 2.050087 2.375821 2.555858 20 O 2.479281 2.285689 2.397127 3.535863 3.835830 11 12 13 14 15 11 H 0.000000 12 C 2.155339 0.000000 13 H 2.510977 1.091184 0.000000 14 H 3.066980 1.089064 1.764274 0.000000 15 H 2.488729 1.089142 1.763082 1.762631 0.000000 16 O 2.966750 4.272031 4.834209 4.581175 4.871517 17 O 4.244716 5.693071 6.200626 5.990573 6.286286 18 H 4.822075 5.994796 6.574606 6.126062 6.621153 19 O 3.315768 2.950527 3.395436 2.650409 3.911173 20 O 4.368619 3.993376 4.184871 3.618981 5.028217 16 17 18 19 20 16 O 0.000000 17 O 1.431216 0.000000 18 H 1.855909 0.963021 0.000000 19 O 2.877092 4.032321 3.980054 0.000000 20 O 3.617317 4.473009 4.320809 1.303877 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 -1.023278 -0.904612 2.415987 2 6 0 -1.380927 -1.093863 1.403653 3 1 0 -1.037932 -2.077681 1.084956 4 1 0 -2.468389 -1.096895 1.418502 5 6 0 -0.893339 -0.009135 0.463678 6 1 0 -1.229344 0.969755 0.813295 7 6 0 0.623631 0.039727 0.359713 8 1 0 1.030833 0.080658 1.370916 9 6 0 1.269804 -1.062636 -0.453588 10 1 0 0.961744 -0.955997 -1.493571 11 1 0 0.865239 -2.013926 -0.105867 12 6 0 2.787605 -1.067161 -0.337458 13 1 0 3.101065 -1.202516 0.698933 14 1 0 3.213423 -0.132344 -0.699198 15 1 0 3.211566 -1.880472 -0.924835 16 8 0 -1.364092 -0.209703 -0.865124 17 8 0 -2.772716 0.043055 -0.848651 18 1 0 -2.795873 0.872808 -1.336896 19 8 0 1.018640 1.293617 -0.281791 20 8 0 0.834457 2.310485 0.513289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0258126 1.0997966 0.9131229 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 503.7153712222 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 = 503.7036475018 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001617 -0.000329 -0.000683 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862357103 A.U. after 17 cycles NFock= 17 Conv=0.74D-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 -0.000099796 -0.000177882 0.000056852 2 6 -0.000542382 0.000118048 0.000807318 3 1 -0.000158319 0.000080969 0.000094963 4 1 0.000061377 -0.000277606 0.000289110 5 6 0.001554152 -0.001682504 -0.002631732 6 1 -0.000221848 0.000206022 0.000216242 7 6 0.001264926 0.002098596 -0.001786140 8 1 0.000341148 -0.000065802 -0.000033694 9 6 -0.000122274 -0.001198827 0.000532319 10 1 -0.000012421 -0.000138152 0.000003487 11 1 0.000307568 -0.000077974 -0.000429230 12 6 0.000224418 -0.000542064 -0.000319452 13 1 0.000094810 0.000005138 -0.000014580 14 1 0.000159079 -0.000009237 0.000020837 15 1 0.000367793 0.000160654 0.000076806 16 8 -0.005526488 0.000672577 0.003576154 17 8 0.005087219 0.000595945 -0.003183959 18 1 -0.002260949 -0.000224468 0.000391688 19 8 -0.001632943 0.001920282 0.005736848 20 8 0.001114930 -0.001463714 -0.003403839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736848 RMS 0.001659484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005456637 RMS 0.001045764 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= -1.82D-03 DEPred=-1.84D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0432D-01 Trust test= 9.87D-01 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00320 0.00403 0.00403 0.00569 Eigenvalues --- 0.00667 0.01213 0.03516 0.03758 0.04280 Eigenvalues --- 0.04778 0.04810 0.04882 0.05465 0.05552 Eigenvalues --- 0.05564 0.05776 0.07434 0.07890 0.08369 Eigenvalues --- 0.12214 0.15694 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16131 0.16650 0.17251 Eigenvalues --- 0.19369 0.19680 0.21910 0.24036 0.25049 Eigenvalues --- 0.28991 0.29307 0.29656 0.31115 0.33958 Eigenvalues --- 0.33982 0.34069 0.34105 0.34164 0.34179 Eigenvalues --- 0.34207 0.34229 0.34366 0.34544 0.35949 Eigenvalues --- 0.37037 0.40805 0.52362 0.58641 RFO step: Lambda=-4.56311411D-04 EMin= 2.99214807D-03 Quartic linear search produced a step of -0.01193. Iteration 1 RMS(Cart)= 0.00955989 RMS(Int)= 0.00008238 Iteration 2 RMS(Cart)= 0.00008944 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06019 -0.00001 0.00014 -0.00169 -0.00155 2.05864 R2 2.05894 -0.00015 0.00012 -0.00189 -0.00176 2.05718 R3 2.05521 -0.00006 0.00013 -0.00172 -0.00158 2.05362 R4 2.86462 0.00120 0.00026 0.00096 0.00122 2.86584 R5 2.06435 0.00032 0.00011 -0.00036 -0.00025 2.06410 R6 2.87487 0.00210 0.00032 0.00348 0.00379 2.87866 R7 2.69082 0.00000 0.00028 -0.00321 -0.00293 2.68789 R8 2.06147 0.00009 0.00010 -0.00094 -0.00084 2.06063 R9 2.86230 0.00182 0.00029 0.00272 0.00301 2.86531 R10 2.76430 -0.00078 0.00033 -0.00606 -0.00573 2.75857 R11 2.05957 -0.00001 0.00013 -0.00156 -0.00143 2.05815 R12 2.06105 -0.00018 0.00013 -0.00207 -0.00194 2.05911 R13 2.87662 0.00082 0.00026 -0.00022 0.00004 2.87667 R14 2.06204 0.00001 0.00014 -0.00163 -0.00149 2.06055 R15 2.05803 0.00005 0.00014 -0.00144 -0.00131 2.05673 R16 2.05818 -0.00002 0.00015 -0.00177 -0.00162 2.05656 R17 2.70461 -0.00274 0.00055 -0.01354 -0.01300 2.69161 R18 1.81985 -0.00034 0.00027 -0.00379 -0.00352 1.81632 R19 2.46397 -0.00336 0.00041 -0.01015 -0.00974 2.45423 A1 1.90190 -0.00015 -0.00003 -0.00090 -0.00092 1.90097 A2 1.89213 -0.00032 -0.00004 -0.00120 -0.00125 1.89088 A3 1.92416 0.00019 0.00005 0.00060 0.00065 1.92480 A4 1.89257 -0.00028 -0.00005 -0.00111 -0.00116 1.89141 A5 1.94282 0.00002 0.00006 -0.00076 -0.00069 1.94212 A6 1.90930 0.00051 0.00000 0.00331 0.00331 1.91261 A7 1.92178 -0.00016 -0.00005 -0.00615 -0.00621 1.91558 A8 1.96719 -0.00015 0.00013 0.00042 0.00050 1.96769 A9 1.95145 -0.00001 0.00000 0.00383 0.00379 1.95524 A10 1.87527 -0.00017 -0.00002 -0.00392 -0.00394 1.87134 A11 1.89990 -0.00029 -0.00007 -0.00351 -0.00356 1.89634 A12 1.84461 0.00080 0.00001 0.00945 0.00944 1.85405 A13 1.88606 0.00012 -0.00001 -0.00105 -0.00106 1.88500 A14 2.02496 0.00007 0.00012 0.00078 0.00087 2.02584 A15 1.90367 -0.00006 -0.00002 0.00308 0.00304 1.90672 A16 1.94528 -0.00036 0.00000 -0.00550 -0.00549 1.93979 A17 1.84788 -0.00023 -0.00009 -0.00280 -0.00289 1.84499 A18 1.84749 0.00043 -0.00002 0.00548 0.00545 1.85294 A19 1.89713 -0.00015 0.00001 -0.00094 -0.00093 1.89620 A20 1.88111 0.00027 0.00001 0.00409 0.00410 1.88521 A21 1.96770 0.00033 0.00009 0.00107 0.00116 1.96886 A22 1.85951 -0.00005 -0.00005 -0.00187 -0.00191 1.85759 A23 1.93362 -0.00008 -0.00003 -0.00105 -0.00108 1.93254 A24 1.92084 -0.00033 -0.00004 -0.00133 -0.00138 1.91946 A25 1.93827 0.00001 0.00005 -0.00061 -0.00057 1.93770 A26 1.94117 0.00009 0.00005 -0.00025 -0.00019 1.94097 A27 1.92752 0.00054 0.00000 0.00360 0.00361 1.93112 A28 1.88560 -0.00012 -0.00002 -0.00110 -0.00113 1.88448 A29 1.88365 -0.00024 -0.00004 -0.00060 -0.00064 1.88301 A30 1.88562 -0.00031 -0.00004 -0.00117 -0.00121 1.88441 A31 1.86478 0.00546 0.00010 0.02032 0.02042 1.88520 A32 1.74162 0.00415 0.00005 0.02499 0.02504 1.76666 A33 1.94222 0.00471 0.00017 0.01656 0.01673 1.95895 D1 -1.00700 -0.00007 0.00000 -0.00531 -0.00531 -1.01231 D2 1.08664 -0.00050 0.00003 -0.01428 -0.01424 1.07239 D3 -3.12142 0.00042 0.00013 0.00082 0.00095 -3.12047 D4 -3.11980 -0.00003 -0.00004 -0.00407 -0.00412 -3.12392 D5 -1.02616 -0.00046 -0.00001 -0.01304 -0.01305 -1.03922 D6 1.04897 0.00046 0.00008 0.00205 0.00214 1.05111 D7 1.07214 -0.00003 -0.00002 -0.00437 -0.00439 1.06775 D8 -3.11740 -0.00046 0.00001 -0.01334 -0.01333 -3.13073 D9 -1.04227 0.00046 0.00011 0.00175 0.00186 -1.04041 D10 -0.89644 0.00032 0.00001 0.00930 0.00931 -0.88713 D11 1.30218 -0.00001 0.00009 0.00160 0.00169 1.30388 D12 -2.89761 0.00055 0.00013 0.01156 0.01170 -2.88591 D13 1.22381 -0.00010 0.00001 -0.00081 -0.00080 1.22301 D14 -2.86075 -0.00042 0.00009 -0.00851 -0.00842 -2.86916 D15 -0.77736 0.00014 0.00014 0.00145 0.00159 -0.77576 D16 -3.03281 -0.00012 -0.00007 -0.00206 -0.00215 -3.03496 D17 -0.83418 -0.00045 0.00001 -0.00976 -0.00976 -0.84395 D18 1.24921 0.00012 0.00005 0.00020 0.00024 1.24945 D19 1.22044 -0.00026 -0.00008 -0.00674 -0.00684 1.21360 D20 -0.90661 0.00015 0.00003 0.00091 0.00094 -0.90566 D21 -2.91634 0.00007 0.00008 0.00229 0.00239 -2.91395 D22 1.14171 0.00012 -0.00006 0.00574 0.00568 1.14739 D23 -0.86715 0.00012 -0.00002 0.00627 0.00626 -0.86089 D24 -2.99055 0.00014 -0.00003 0.00444 0.00441 -2.98615 D25 -2.97312 0.00004 0.00002 0.00021 0.00023 -2.97289 D26 1.30120 0.00004 0.00006 0.00074 0.00081 1.30201 D27 -0.82220 0.00005 0.00005 -0.00109 -0.00104 -0.82324 D28 -0.97201 -0.00017 -0.00010 -0.00274 -0.00284 -0.97486 D29 -2.98087 -0.00017 -0.00006 -0.00221 -0.00227 -2.98314 D30 1.17891 -0.00015 -0.00007 -0.00404 -0.00411 1.17480 D31 1.25194 -0.00013 0.00002 -0.00648 -0.00647 1.24547 D32 -0.77381 -0.00012 0.00009 -0.00528 -0.00519 -0.77900 D33 -2.84083 0.00019 0.00014 -0.00027 -0.00012 -2.84094 D34 1.03955 0.00009 0.00000 0.00477 0.00476 1.04431 D35 -1.06108 0.00017 -0.00004 0.00675 0.00670 -1.05438 D36 3.12864 0.00014 -0.00003 0.00599 0.00596 3.13460 D37 -3.11315 0.00006 0.00005 0.00354 0.00359 -3.10956 D38 1.06940 0.00015 0.00001 0.00551 0.00553 1.07493 D39 -1.02406 0.00012 0.00003 0.00475 0.00478 -1.01927 D40 -1.06120 -0.00025 -0.00005 -0.00023 -0.00027 -1.06148 D41 3.12135 -0.00017 -0.00009 0.00175 0.00167 3.12301 D42 1.02789 -0.00020 -0.00007 0.00099 0.00092 1.02881 D43 1.90621 0.00001 0.00103 -0.01220 -0.01117 1.89504 Item Value Threshold Converged? Maximum Force 0.005457 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.051329 0.001800 NO RMS Displacement 0.009524 0.001200 NO Predicted change in Energy=-2.292140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.015604 -0.897707 2.413207 2 6 0 -1.381872 -1.090404 1.405497 3 1 0 -1.047132 -2.077386 1.091018 4 1 0 -2.468313 -1.089083 1.430478 5 6 0 -0.893965 -0.014862 0.454157 6 1 0 -1.228036 0.965097 0.802212 7 6 0 0.625097 0.036437 0.352540 8 1 0 1.029269 0.079937 1.364374 9 6 0 1.277158 -1.072807 -0.449597 10 1 0 0.975618 -0.972681 -1.491346 11 1 0 0.872697 -2.022859 -0.101581 12 6 0 2.794387 -1.076946 -0.325930 13 1 0 3.101894 -1.209396 0.711792 14 1 0 3.221352 -0.142853 -0.686105 15 1 0 3.224626 -1.889366 -0.908365 16 8 0 -1.374372 -0.215549 -0.869500 17 8 0 -2.776885 0.032838 -0.871462 18 1 0 -2.818889 0.864523 -1.351418 19 8 0 1.022680 1.287475 -0.286031 20 8 0 0.838463 2.314370 0.487421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089387 0.000000 3 H 1.772236 1.088614 0.000000 4 H 1.764297 1.086729 1.764010 0.000000 5 C 2.152229 1.516539 2.164037 2.141431 0.000000 6 H 2.471937 2.147720 3.061509 2.480456 1.092275 7 C 2.794794 2.531089 2.794628 3.463803 1.523321 8 H 2.497468 2.680483 3.006694 3.688368 2.129862 9 C 3.671930 3.242240 2.963950 4.190883 2.578720 10 H 4.383620 3.736752 3.461286 4.517883 2.863170 11 H 3.340031 2.867723 2.260755 3.792294 2.731665 12 C 4.695853 4.520969 4.214961 5.548074 3.916695 13 H 4.466067 4.538671 4.255777 5.617667 4.178537 14 H 5.303521 5.144154 5.012040 6.143905 4.272285 15 H 5.476840 5.216523 4.720255 6.206464 4.725783 16 O 3.371976 2.437425 2.723446 2.692521 1.422369 17 O 3.841494 2.896943 3.361015 2.579312 2.303243 18 H 4.530971 3.672511 4.214196 3.417371 2.781861 19 O 4.026848 3.781196 4.183620 4.558669 2.432589 20 O 4.178954 4.167162 4.817398 4.838142 2.903057 6 7 8 9 10 6 H 0.000000 7 C 2.121018 0.000000 8 H 2.488967 1.090437 0.000000 9 C 3.463535 1.516255 2.163506 0.000000 10 H 3.724444 2.130986 3.044013 1.089125 0.000000 11 H 3.762685 2.123259 2.568129 1.089634 1.744968 12 C 4.650003 2.530961 2.703913 1.522266 2.162634 13 H 4.846121 2.795654 2.526661 2.167288 3.070976 14 H 4.820757 2.802047 3.009872 2.168096 2.525935 15 H 5.558797 3.472196 3.723317 2.160987 2.497641 16 O 2.051819 2.356853 3.294692 2.818124 2.546055 17 O 2.463580 3.615477 4.414520 4.223232 3.934031 18 H 2.679375 3.930680 4.774874 4.619972 4.218197 19 O 2.520699 1.459775 2.045001 2.379589 2.561894 20 O 2.487981 2.291877 2.407934 3.541670 3.839145 11 12 13 14 15 11 H 0.000000 12 C 2.153596 0.000000 13 H 2.508508 1.090399 0.000000 14 H 3.064681 1.088372 1.762356 0.000000 15 H 2.490038 1.088284 1.761343 1.760601 0.000000 16 O 2.984190 4.291390 4.850275 4.599956 4.894278 17 O 4.258880 5.706864 6.213684 6.003672 6.301933 18 H 4.850452 6.027421 6.604063 6.159705 6.656146 19 O 3.318859 2.954831 3.398992 2.653311 3.915122 20 O 4.377174 3.998525 4.194090 3.618462 5.031241 16 17 18 19 20 16 O 0.000000 17 O 1.424339 0.000000 18 H 1.866931 0.961157 0.000000 19 O 2.888836 4.043950 4.008939 0.000000 20 O 3.624688 4.485833 4.342765 1.298722 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 -1.004029 -0.917971 2.414736 2 6 0 -1.374903 -1.100936 1.406896 3 1 0 -1.040788 -2.084415 1.080990 4 1 0 -2.461215 -1.100877 1.437034 5 6 0 -0.892468 -0.015492 0.464050 6 1 0 -1.225750 0.960631 0.823457 7 6 0 0.626049 0.038235 0.355759 8 1 0 1.034979 0.072004 1.366051 9 6 0 1.275278 -1.062334 -0.460501 10 1 0 0.968710 -0.952090 -1.499758 11 1 0 0.873313 -2.016191 -0.120084 12 6 0 2.793080 -1.066294 -0.344068 13 1 0 3.105623 -1.208816 0.690810 14 1 0 3.217505 -0.128253 -0.696910 15 1 0 3.221268 -1.872455 -0.936623 16 8 0 -1.378972 -0.203396 -0.859256 17 8 0 -2.781697 0.043691 -0.852094 18 1 0 -2.826714 0.880089 -1.323512 19 8 0 1.019491 1.295958 -0.272157 20 8 0 0.838038 2.314905 0.512381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0205499 1.0944283 0.9085969 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 503.2214877564 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 = 503.2097681266 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001484 -0.001106 -0.000329 Ang= -0.22 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) = -497.862553587 A.U. after 15 cycles NFock= 15 Conv=0.59D-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 0.000155140 0.000039753 0.000476373 2 6 0.000017454 -0.000074827 0.000076039 3 1 0.000085816 -0.000602092 -0.000098291 4 1 -0.000533941 -0.000037483 0.000010350 5 6 -0.000809182 0.000364450 -0.000288444 6 1 -0.000138450 0.000681657 0.000432623 7 6 -0.000055226 0.000744248 -0.000339061 8 1 -0.000106572 -0.000153938 0.000679983 9 6 0.000047602 0.000132812 -0.000210473 10 1 -0.000204108 -0.000001718 -0.000596866 11 1 -0.000309540 -0.000285656 0.000221053 12 6 -0.000044118 0.000029413 -0.000005805 13 1 0.000241489 -0.000080198 0.000524382 14 1 0.000306832 0.000440298 -0.000176550 15 1 0.000236842 -0.000362698 -0.000273890 16 8 -0.000569386 0.000009281 -0.000574863 17 8 0.001188142 -0.001922835 0.001236057 18 1 0.000392243 0.001482934 -0.000669046 19 8 0.000275201 -0.000601526 -0.000857447 20 8 -0.000176235 0.000198125 0.000433874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922835 RMS 0.000528801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633604 RMS 0.000393016 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-04 DEPred=-2.29D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 6.7999D-01 1.7907D-01 Trust test= 8.57D-01 RLast= 5.97D-02 DXMaxT set to 4.04D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00320 0.00402 0.00403 0.00551 Eigenvalues --- 0.00667 0.01213 0.03512 0.03734 0.04314 Eigenvalues --- 0.04749 0.04809 0.04970 0.05470 0.05530 Eigenvalues --- 0.05566 0.05754 0.07418 0.07900 0.08396 Eigenvalues --- 0.12242 0.15922 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16179 0.16935 0.17572 Eigenvalues --- 0.19467 0.20014 0.21923 0.24673 0.25130 Eigenvalues --- 0.29010 0.29254 0.29670 0.30052 0.33967 Eigenvalues --- 0.34011 0.34069 0.34104 0.34166 0.34181 Eigenvalues --- 0.34208 0.34228 0.34384 0.35069 0.36191 Eigenvalues --- 0.37559 0.40901 0.53815 0.59135 RFO step: Lambda=-5.23946186D-05 EMin= 2.99216805D-03 Quartic linear search produced a step of -0.12242. Iteration 1 RMS(Cart)= 0.00913045 RMS(Int)= 0.00026400 Iteration 2 RMS(Cart)= 0.00025235 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00050 0.00019 0.00098 0.00117 2.05981 R2 2.05718 0.00060 0.00022 0.00117 0.00139 2.05857 R3 2.05362 0.00053 0.00019 0.00104 0.00124 2.05486 R4 2.86584 0.00086 -0.00015 0.00292 0.00277 2.86861 R5 2.06410 0.00079 0.00003 0.00202 0.00205 2.06615 R6 2.87866 0.00025 -0.00046 0.00179 0.00132 2.87998 R7 2.68789 -0.00027 0.00036 -0.00116 -0.00080 2.68709 R8 2.06063 0.00059 0.00010 0.00134 0.00145 2.06207 R9 2.86531 0.00049 -0.00037 0.00226 0.00190 2.86720 R10 2.75857 -0.00013 0.00070 -0.00152 -0.00082 2.75775 R11 2.05815 0.00063 0.00017 0.00133 0.00150 2.05965 R12 2.05911 0.00043 0.00024 0.00072 0.00096 2.06007 R13 2.87667 0.00074 -0.00001 0.00235 0.00235 2.87901 R14 2.06055 0.00058 0.00018 0.00120 0.00138 2.06193 R15 2.05673 0.00056 0.00016 0.00117 0.00133 2.05806 R16 2.05656 0.00051 0.00020 0.00099 0.00119 2.05775 R17 2.69161 -0.00163 0.00159 -0.00657 -0.00498 2.68663 R18 1.81632 0.00160 0.00043 0.00196 0.00240 1.81872 R19 2.45423 0.00044 0.00119 -0.00146 -0.00027 2.45396 A1 1.90097 -0.00009 0.00011 -0.00048 -0.00037 1.90060 A2 1.89088 -0.00003 0.00015 -0.00052 -0.00036 1.89052 A3 1.92480 0.00004 -0.00008 0.00050 0.00042 1.92522 A4 1.89141 -0.00010 0.00014 -0.00099 -0.00084 1.89057 A5 1.94212 0.00017 0.00008 0.00082 0.00090 1.94303 A6 1.91261 -0.00001 -0.00040 0.00061 0.00020 1.91281 A7 1.91558 -0.00017 0.00076 -0.00097 -0.00021 1.91536 A8 1.96769 0.00038 -0.00006 0.00079 0.00073 1.96842 A9 1.95524 0.00011 -0.00046 0.00061 0.00015 1.95539 A10 1.87134 0.00001 0.00048 -0.00042 0.00006 1.87140 A11 1.89634 0.00026 0.00044 0.00206 0.00249 1.89883 A12 1.85405 -0.00061 -0.00116 -0.00204 -0.00319 1.85086 A13 1.88500 -0.00025 0.00013 -0.00212 -0.00199 1.88301 A14 2.02584 0.00004 -0.00011 -0.00036 -0.00047 2.02537 A15 1.90672 0.00022 -0.00037 0.00134 0.00097 1.90768 A16 1.93979 0.00018 0.00067 -0.00008 0.00059 1.94038 A17 1.84499 0.00019 0.00035 0.00222 0.00257 1.84756 A18 1.85294 -0.00034 -0.00067 -0.00061 -0.00127 1.85166 A19 1.89620 0.00001 0.00011 0.00019 0.00031 1.89651 A20 1.88521 -0.00019 -0.00050 -0.00082 -0.00132 1.88389 A21 1.96886 0.00012 -0.00014 0.00084 0.00070 1.96956 A22 1.85759 0.00001 0.00023 -0.00071 -0.00048 1.85712 A23 1.93254 -0.00004 0.00013 0.00015 0.00028 1.93282 A24 1.91946 0.00009 0.00017 0.00024 0.00041 1.91987 A25 1.93770 0.00009 0.00007 0.00045 0.00052 1.93821 A26 1.94097 0.00011 0.00002 0.00063 0.00065 1.94162 A27 1.93112 0.00000 -0.00044 0.00077 0.00032 1.93145 A28 1.88448 -0.00009 0.00014 -0.00056 -0.00042 1.88406 A29 1.88301 -0.00006 0.00008 -0.00057 -0.00049 1.88252 A30 1.88441 -0.00007 0.00015 -0.00082 -0.00067 1.88374 A31 1.88520 -0.00121 -0.00250 0.00059 -0.00191 1.88329 A32 1.76666 -0.00081 -0.00307 0.00144 -0.00163 1.76504 A33 1.95895 -0.00062 -0.00205 0.00181 -0.00024 1.95871 D1 -1.01231 0.00006 0.00065 -0.00181 -0.00116 -1.01347 D2 1.07239 0.00020 0.00174 -0.00250 -0.00075 1.07164 D3 -3.12047 -0.00024 -0.00012 -0.00415 -0.00426 -3.12473 D4 -3.12392 0.00002 0.00050 -0.00208 -0.00158 -3.12549 D5 -1.03922 0.00017 0.00160 -0.00277 -0.00117 -1.04038 D6 1.05111 -0.00027 -0.00026 -0.00442 -0.00468 1.04643 D7 1.06775 0.00005 0.00054 -0.00176 -0.00123 1.06652 D8 -3.13073 0.00019 0.00163 -0.00245 -0.00082 -3.13155 D9 -1.04041 -0.00025 -0.00023 -0.00410 -0.00433 -1.04474 D10 -0.88713 0.00002 -0.00114 0.00249 0.00135 -0.88578 D11 1.30388 0.00008 -0.00021 0.00034 0.00013 1.30401 D12 -2.88591 -0.00017 -0.00143 0.00032 -0.00112 -2.88702 D13 1.22301 0.00006 0.00010 0.00148 0.00157 1.22458 D14 -2.86916 0.00011 0.00103 -0.00068 0.00035 -2.86881 D15 -0.77576 -0.00014 -0.00019 -0.00070 -0.00089 -0.77666 D16 -3.03496 0.00007 0.00026 0.00265 0.00291 -3.03205 D17 -0.84395 0.00012 0.00120 0.00050 0.00169 -0.84225 D18 1.24945 -0.00013 -0.00003 0.00048 0.00045 1.24990 D19 1.21360 -0.00004 0.00084 -0.00123 -0.00039 1.21322 D20 -0.90566 -0.00009 -0.00012 -0.00179 -0.00191 -0.90758 D21 -2.91395 0.00008 -0.00029 -0.00125 -0.00155 -2.91550 D22 1.14739 0.00003 -0.00070 0.00081 0.00011 1.14750 D23 -0.86089 0.00012 -0.00077 0.00198 0.00121 -0.85968 D24 -2.98615 0.00007 -0.00054 0.00171 0.00117 -2.98498 D25 -2.97289 -0.00014 -0.00003 -0.00245 -0.00248 -2.97537 D26 1.30201 -0.00005 -0.00010 -0.00129 -0.00139 1.30063 D27 -0.82324 -0.00010 0.00013 -0.00155 -0.00143 -0.82467 D28 -0.97486 -0.00002 0.00035 -0.00022 0.00013 -0.97472 D29 -2.98314 0.00007 0.00028 0.00095 0.00123 -2.98191 D30 1.17480 0.00002 0.00050 0.00068 0.00119 1.17598 D31 1.24547 -0.00004 0.00079 -0.00363 -0.00284 1.24263 D32 -0.77900 0.00005 0.00064 -0.00297 -0.00234 -0.78134 D33 -2.84094 -0.00008 0.00001 -0.00365 -0.00364 -2.84458 D34 1.04431 -0.00004 -0.00058 0.00127 0.00069 1.04500 D35 -1.05438 -0.00007 -0.00082 0.00126 0.00043 -1.05395 D36 3.13460 -0.00005 -0.00073 0.00136 0.00063 3.13523 D37 -3.10956 0.00003 -0.00044 0.00223 0.00179 -3.10777 D38 1.07493 0.00000 -0.00068 0.00221 0.00153 1.07646 D39 -1.01927 0.00001 -0.00059 0.00232 0.00173 -1.01754 D40 -1.06148 0.00006 0.00003 0.00159 0.00162 -1.05986 D41 3.12301 0.00004 -0.00020 0.00157 0.00137 3.12438 D42 1.02881 0.00005 -0.00011 0.00168 0.00157 1.03038 D43 1.89504 -0.00036 0.00137 -0.05774 -0.05637 1.83867 Item Value Threshold Converged? Maximum Force 0.001634 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.068732 0.001800 NO RMS Displacement 0.009173 0.001200 NO Predicted change in Energy=-3.019539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.019240 -0.896951 2.412662 2 6 0 -1.384665 -1.090857 1.404208 3 1 0 -1.049951 -2.079267 1.091648 4 1 0 -2.471775 -1.089966 1.428559 5 6 0 -0.895894 -0.015403 0.450876 6 1 0 -1.231981 0.965677 0.797238 7 6 0 0.623879 0.037801 0.350385 8 1 0 1.025474 0.082014 1.364036 9 6 0 1.277870 -1.072741 -0.450282 10 1 0 0.976875 -0.974560 -1.493204 11 1 0 0.872179 -2.022322 -0.100834 12 6 0 2.796211 -1.077113 -0.325009 13 1 0 3.103414 -1.209437 0.713585 14 1 0 3.224639 -0.142913 -0.685298 15 1 0 3.227457 -1.890152 -0.907015 16 8 0 -1.370429 -0.220887 -0.873709 17 8 0 -2.771057 0.022941 -0.878959 18 1 0 -2.808774 0.880067 -1.315046 19 8 0 1.021483 1.286943 -0.290890 20 8 0 0.832460 2.315902 0.478410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090007 0.000000 3 H 1.773103 1.089349 0.000000 4 H 1.765098 1.087384 1.764598 0.000000 5 C 2.154285 1.518005 2.166531 2.143351 0.000000 6 H 2.474720 2.149664 3.064554 2.482202 1.093361 7 C 2.797605 2.533508 2.798778 3.466612 1.524021 8 H 2.497768 2.680673 3.008774 3.688964 2.129555 9 C 3.674788 3.244773 2.968062 4.194064 2.579786 10 H 4.387059 3.739704 3.465524 4.521416 2.864733 11 H 3.340896 2.868121 2.262706 3.793462 2.730969 12 C 4.699465 4.524390 4.219502 5.552193 3.919294 13 H 4.469987 4.542452 4.260279 5.622116 4.182009 14 H 5.308148 5.148816 5.017880 6.149344 4.276206 15 H 5.480980 5.220372 4.725107 6.210994 4.728697 16 O 3.373519 2.438433 2.723767 2.696053 1.421947 17 O 3.840551 2.894042 3.356303 2.579297 2.299167 18 H 4.500671 3.647872 4.200392 3.394403 2.753082 19 O 4.030278 3.783759 4.187316 4.561694 2.433650 20 O 4.182410 4.168783 4.820482 4.839494 2.902232 6 7 8 9 10 6 H 0.000000 7 C 2.122463 0.000000 8 H 2.489624 1.091202 0.000000 9 C 3.465661 1.517259 2.165390 0.000000 10 H 3.726888 2.132674 3.046725 1.089919 0.000000 11 H 3.763265 2.123526 2.568575 1.090140 1.745698 12 C 4.653898 2.533420 2.707759 1.523507 2.164528 13 H 4.851162 2.799216 2.531554 2.169305 3.073638 14 H 4.825800 2.805217 3.014413 2.170189 2.529188 15 H 5.562987 3.475151 3.727712 2.162789 2.499409 16 O 2.054061 2.354271 3.292355 2.813970 2.541974 17 O 2.463157 3.610692 4.410007 4.216407 3.926741 18 H 2.637300 3.907196 4.745085 4.611066 4.219303 19 O 2.522961 1.459341 2.047108 2.378918 2.561630 20 O 2.487304 2.291209 2.410777 3.541717 3.838653 11 12 13 14 15 11 H 0.000000 12 C 2.155360 0.000000 13 H 2.510472 1.091128 0.000000 14 H 3.067221 1.089077 1.763248 0.000000 15 H 2.492936 1.088915 1.762130 1.761252 0.000000 16 O 2.978556 4.288949 4.848918 4.599589 4.891636 17 O 4.249911 5.701882 6.210021 6.001115 6.296259 18 H 4.842271 6.018853 6.590549 6.151841 6.654073 19 O 3.318080 2.956280 3.402253 2.655926 3.916614 20 O 4.376905 4.001794 4.200066 3.622500 5.034511 16 17 18 19 20 16 O 0.000000 17 O 1.421703 0.000000 18 H 1.864327 0.962424 0.000000 19 O 2.886948 4.040654 3.985638 0.000000 20 O 3.621636 4.481681 4.305426 1.298579 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 -1.010177 -0.919110 2.414858 2 6 0 -1.379788 -1.101059 1.405701 3 1 0 -1.046574 -2.085772 1.080141 4 1 0 -2.466789 -1.100278 1.434536 5 6 0 -0.894715 -0.014527 0.463104 6 1 0 -1.229166 0.962459 0.822382 7 6 0 0.624643 0.039609 0.356991 8 1 0 1.030414 0.071808 1.369432 9 6 0 1.275097 -1.061529 -0.459391 10 1 0 0.969836 -0.951016 -1.499835 11 1 0 0.870646 -2.015096 -0.119488 12 6 0 2.793941 -1.067627 -0.340429 13 1 0 3.105385 -1.212230 0.695261 14 1 0 3.221081 -0.129316 -0.691445 15 1 0 3.222615 -1.873822 -0.933744 16 8 0 -1.374739 -0.204310 -0.861846 17 8 0 -2.775325 0.039792 -0.858457 18 1 0 -2.814654 0.902004 -1.284256 19 8 0 1.019870 1.296155 -0.271151 20 8 0 0.834233 2.316009 0.510990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0191579 1.0957696 0.9092783 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 503.2857648500 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 = 503.2740323829 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000756 -0.000035 Ang= 0.09 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) = -497.862579555 A.U. after 15 cycles NFock= 15 Conv=0.32D-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 0.000050808 0.000026809 0.000079893 2 6 0.000069842 0.000067269 0.000018629 3 1 0.000050428 -0.000077020 -0.000056169 4 1 -0.000085325 0.000034989 -0.000058657 5 6 0.000122596 -0.000269404 -0.000002147 6 1 0.000017779 0.000142507 0.000106991 7 6 0.000132065 0.000139855 0.000175815 8 1 0.000047616 -0.000009242 0.000100747 9 6 0.000064393 0.000038121 -0.000121275 10 1 -0.000008070 0.000030300 -0.000054869 11 1 -0.000062476 -0.000073713 0.000086469 12 6 -0.000128690 0.000091017 0.000068581 13 1 0.000021489 -0.000014352 0.000091635 14 1 0.000026071 0.000085270 -0.000037698 15 1 -0.000019493 -0.000085839 -0.000071040 16 8 -0.000082805 -0.000049192 0.000096262 17 8 0.000047925 -0.000324087 0.000000889 18 1 -0.000246961 0.000432662 -0.000287791 19 8 0.000170613 -0.000645049 -0.000645211 20 8 -0.000187804 0.000459100 0.000508946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645211 RMS 0.000190107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692348 RMS 0.000137523 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-05 DEPred=-3.02D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 6.7999D-01 1.7599D-01 Trust test= 8.60D-01 RLast= 5.87D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00299 0.00320 0.00403 0.00403 0.00636 Eigenvalues --- 0.00695 0.01213 0.03504 0.03768 0.04305 Eigenvalues --- 0.04739 0.04806 0.04865 0.05464 0.05526 Eigenvalues --- 0.05557 0.05751 0.07420 0.07879 0.08385 Eigenvalues --- 0.12225 0.15583 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16172 0.16935 0.17630 Eigenvalues --- 0.19465 0.19984 0.21946 0.23906 0.25912 Eigenvalues --- 0.28995 0.29289 0.29700 0.31596 0.33863 Eigenvalues --- 0.33970 0.34050 0.34074 0.34150 0.34179 Eigenvalues --- 0.34207 0.34229 0.34259 0.34417 0.35751 Eigenvalues --- 0.38321 0.42085 0.51699 0.59773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.11365739D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87742 0.12258 Iteration 1 RMS(Cart)= 0.00292779 RMS(Int)= 0.00001487 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05981 0.00010 -0.00014 0.00049 0.00035 2.06016 R2 2.05857 0.00010 -0.00017 0.00056 0.00039 2.05896 R3 2.05486 0.00008 -0.00015 0.00048 0.00033 2.05518 R4 2.86861 -0.00008 -0.00034 0.00033 -0.00001 2.86860 R5 2.06615 0.00016 -0.00025 0.00083 0.00057 2.06673 R6 2.87998 0.00005 -0.00016 0.00031 0.00015 2.88013 R7 2.68709 0.00026 0.00010 0.00037 0.00047 2.68756 R8 2.06207 0.00011 -0.00018 0.00059 0.00041 2.06248 R9 2.86720 -0.00007 -0.00023 0.00010 -0.00013 2.86707 R10 2.75775 -0.00010 0.00010 -0.00041 -0.00031 2.75745 R11 2.05965 0.00006 -0.00018 0.00047 0.00029 2.05994 R12 2.06007 0.00012 -0.00012 0.00050 0.00039 2.06045 R13 2.87901 -0.00010 -0.00029 0.00018 -0.00010 2.87891 R14 2.06193 0.00009 -0.00017 0.00054 0.00037 2.06230 R15 2.05806 0.00010 -0.00016 0.00052 0.00036 2.05842 R16 2.05775 0.00009 -0.00015 0.00050 0.00035 2.05810 R17 2.68663 0.00022 0.00061 -0.00052 0.00009 2.68672 R18 1.81872 0.00053 -0.00029 0.00138 0.00109 1.81981 R19 2.45396 0.00069 0.00003 0.00097 0.00100 2.45496 A1 1.90060 0.00002 0.00005 0.00010 0.00014 1.90075 A2 1.89052 0.00005 0.00004 0.00030 0.00035 1.89086 A3 1.92522 0.00000 -0.00005 0.00012 0.00007 1.92529 A4 1.89057 0.00005 0.00010 -0.00001 0.00010 1.89067 A5 1.94303 -0.00004 -0.00011 -0.00003 -0.00015 1.94288 A6 1.91281 -0.00008 -0.00002 -0.00047 -0.00049 1.91232 A7 1.91536 0.00001 0.00003 0.00004 0.00007 1.91543 A8 1.96842 -0.00004 -0.00009 -0.00016 -0.00025 1.96817 A9 1.95539 0.00002 -0.00002 0.00015 0.00013 1.95552 A10 1.87140 -0.00002 -0.00001 -0.00037 -0.00038 1.87102 A11 1.89883 0.00002 -0.00031 0.00111 0.00080 1.89963 A12 1.85086 0.00002 0.00039 -0.00076 -0.00037 1.85049 A13 1.88301 0.00003 0.00024 -0.00002 0.00023 1.88324 A14 2.02537 -0.00005 0.00006 -0.00061 -0.00056 2.02481 A15 1.90768 -0.00001 -0.00012 -0.00019 -0.00031 1.90737 A16 1.94038 0.00002 -0.00007 0.00055 0.00048 1.94086 A17 1.84756 0.00002 -0.00031 0.00117 0.00086 1.84842 A18 1.85166 -0.00001 0.00016 -0.00075 -0.00059 1.85107 A19 1.89651 0.00003 -0.00004 0.00014 0.00010 1.89661 A20 1.88389 -0.00001 0.00016 -0.00068 -0.00052 1.88337 A21 1.96956 -0.00008 -0.00009 -0.00028 -0.00037 1.96920 A22 1.85712 0.00001 0.00006 0.00030 0.00035 1.85747 A23 1.93282 0.00002 -0.00003 0.00022 0.00018 1.93300 A24 1.91987 0.00004 -0.00005 0.00032 0.00027 1.92014 A25 1.93821 0.00001 -0.00006 0.00022 0.00016 1.93837 A26 1.94162 0.00000 -0.00008 0.00015 0.00007 1.94170 A27 1.93145 -0.00009 -0.00004 -0.00053 -0.00057 1.93088 A28 1.88406 0.00001 0.00005 0.00010 0.00015 1.88421 A29 1.88252 0.00004 0.00006 0.00006 0.00012 1.88264 A30 1.88374 0.00004 0.00008 0.00000 0.00008 1.88382 A31 1.88329 0.00063 0.00023 0.00135 0.00159 1.88488 A32 1.76504 0.00040 0.00020 0.00136 0.00156 1.76660 A33 1.95871 -0.00038 0.00003 -0.00164 -0.00161 1.95710 D1 -1.01347 0.00003 0.00014 0.00083 0.00097 -1.01249 D2 1.07164 -0.00002 0.00009 0.00029 0.00038 1.07202 D3 -3.12473 -0.00001 0.00052 -0.00070 -0.00018 -3.12491 D4 -3.12549 0.00002 0.00019 0.00065 0.00084 -3.12465 D5 -1.04038 -0.00002 0.00014 0.00011 0.00025 -1.04013 D6 1.04643 -0.00002 0.00057 -0.00088 -0.00031 1.04612 D7 1.06652 0.00004 0.00015 0.00099 0.00114 1.06766 D8 -3.13155 0.00000 0.00010 0.00045 0.00055 -3.13101 D9 -1.04474 0.00000 0.00053 -0.00054 -0.00001 -1.04475 D10 -0.88578 0.00001 -0.00017 -0.00179 -0.00196 -0.88774 D11 1.30401 0.00002 -0.00002 -0.00152 -0.00154 1.30247 D12 -2.88702 -0.00003 0.00014 -0.00306 -0.00292 -2.88995 D13 1.22458 -0.00001 -0.00019 -0.00208 -0.00228 1.22231 D14 -2.86881 0.00000 -0.00004 -0.00181 -0.00186 -2.87066 D15 -0.77666 -0.00005 0.00011 -0.00335 -0.00325 -0.77990 D16 -3.03205 0.00000 -0.00036 -0.00135 -0.00171 -3.03376 D17 -0.84225 0.00002 -0.00021 -0.00108 -0.00129 -0.84355 D18 1.24990 -0.00003 -0.00005 -0.00263 -0.00268 1.24722 D19 1.21322 0.00002 0.00005 0.00035 0.00040 1.21361 D20 -0.90758 -0.00001 0.00023 -0.00056 -0.00032 -0.90790 D21 -2.91550 0.00000 0.00019 -0.00027 -0.00008 -2.91558 D22 1.14750 -0.00002 -0.00001 -0.00047 -0.00048 1.14702 D23 -0.85968 -0.00003 -0.00015 -0.00053 -0.00068 -0.86036 D24 -2.98498 -0.00002 -0.00014 -0.00028 -0.00042 -2.98540 D25 -2.97537 0.00000 0.00030 -0.00051 -0.00020 -2.97558 D26 1.30063 -0.00001 0.00017 -0.00057 -0.00040 1.30022 D27 -0.82467 -0.00001 0.00017 -0.00032 -0.00014 -0.82481 D28 -0.97472 0.00004 -0.00002 0.00073 0.00072 -0.97401 D29 -2.98191 0.00002 -0.00015 0.00067 0.00052 -2.98139 D30 1.17598 0.00003 -0.00015 0.00092 0.00078 1.17676 D31 1.24263 0.00001 0.00035 -0.00330 -0.00295 1.23967 D32 -0.78134 -0.00003 0.00029 -0.00381 -0.00352 -0.78486 D33 -2.84458 -0.00006 0.00045 -0.00465 -0.00420 -2.84878 D34 1.04500 0.00000 -0.00008 0.00023 0.00015 1.04515 D35 -1.05395 -0.00002 -0.00005 -0.00015 -0.00020 -1.05415 D36 3.13523 -0.00001 -0.00008 0.00010 0.00002 3.13526 D37 -3.10777 -0.00001 -0.00022 0.00037 0.00015 -3.10762 D38 1.07646 -0.00003 -0.00019 -0.00001 -0.00020 1.07627 D39 -1.01754 -0.00001 -0.00021 0.00024 0.00003 -1.01751 D40 -1.05986 0.00004 -0.00020 0.00106 0.00087 -1.05899 D41 3.12438 0.00002 -0.00017 0.00068 0.00052 3.12490 D42 1.03038 0.00003 -0.00019 0.00094 0.00074 1.03112 D43 1.83867 0.00014 0.00691 0.00717 0.01408 1.85275 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.020708 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-3.598782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.017723 -0.899408 2.413533 2 6 0 -1.383523 -1.091651 1.404696 3 1 0 -1.048848 -2.079668 1.090142 4 1 0 -2.470809 -1.090557 1.428958 5 6 0 -0.895143 -0.014618 0.452957 6 1 0 -1.230373 0.966278 0.801622 7 6 0 0.624684 0.038187 0.351847 8 1 0 1.027004 0.082511 1.365439 9 6 0 1.277246 -1.072642 -0.449456 10 1 0 0.975201 -0.974419 -1.492229 11 1 0 0.871218 -2.021932 -0.098970 12 6 0 2.795634 -1.077357 -0.325413 13 1 0 3.103867 -1.209889 0.713053 14 1 0 3.224144 -0.143206 -0.686306 15 1 0 3.225730 -1.890803 -0.908045 16 8 0 -1.369943 -0.217965 -0.872128 17 8 0 -2.770634 0.025748 -0.879067 18 1 0 -2.810337 0.877829 -1.326004 19 8 0 1.021804 1.286490 -0.290990 20 8 0 0.828975 2.315850 0.477723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090192 0.000000 3 H 1.773513 1.089555 0.000000 4 H 1.765611 1.087557 1.764967 0.000000 5 C 2.154469 1.517999 2.166578 2.143116 0.000000 6 H 2.474724 2.149935 3.064961 2.482499 1.093665 7 C 2.797702 2.533361 2.798411 3.466455 1.524101 8 H 2.498715 2.681574 3.009979 3.689826 2.129954 9 C 3.673364 3.243137 2.965667 4.192455 2.579349 10 H 4.385470 3.737579 3.462223 4.519049 2.864115 11 H 3.337788 2.865361 2.259198 3.790932 2.730195 12 C 4.698423 4.523144 4.217637 5.550983 3.918814 13 H 4.469400 4.541918 4.259549 5.621723 4.181913 14 H 5.307945 5.148051 5.016385 6.148520 4.275860 15 H 5.479292 5.218489 4.722334 6.209069 4.728001 16 O 3.374017 2.438737 2.723884 2.695982 1.422194 17 O 3.843153 2.896244 3.357843 2.581281 2.300736 18 H 4.511781 3.656688 4.205638 3.402887 2.762089 19 O 4.031410 3.783715 4.186424 4.561460 2.433315 20 O 4.182767 4.167192 4.818907 4.837048 2.899013 6 7 8 9 10 6 H 0.000000 7 C 2.122472 0.000000 8 H 2.488912 1.091419 0.000000 9 C 3.465624 1.517190 2.165836 0.000000 10 H 3.727280 2.132803 3.047303 1.090071 0.000000 11 H 3.762599 2.123230 2.568549 1.090344 1.746215 12 C 4.653534 2.533010 2.707827 1.523453 2.164725 13 H 4.850689 2.799020 2.531653 2.169518 3.074075 14 H 4.825723 2.804970 3.014636 2.170336 2.529461 15 H 5.562619 3.474733 3.727881 2.162471 2.499183 16 O 2.055079 2.354201 3.292772 2.813669 2.540954 17 O 2.466113 3.611577 4.411699 4.216203 3.925249 18 H 2.651585 3.914020 4.754112 4.613134 4.217670 19 O 2.523616 1.459179 2.047767 2.378207 2.560636 20 O 2.483379 2.290268 2.411443 3.541538 3.837703 11 12 13 14 15 11 H 0.000000 12 C 2.155660 0.000000 13 H 2.510680 1.091322 0.000000 14 H 3.067708 1.089268 1.763657 0.000000 15 H 2.493095 1.089100 1.762513 1.761610 0.000000 16 O 2.979072 4.288295 4.848885 4.598451 4.890796 17 O 4.250251 5.701466 6.210589 6.000256 6.295268 18 H 4.844385 6.020867 6.595007 6.153591 6.653880 19 O 3.317409 2.955576 3.402205 2.655298 3.915768 20 O 4.376153 4.003327 4.202541 3.624742 5.035943 16 17 18 19 20 16 O 0.000000 17 O 1.421753 0.000000 18 H 1.865878 0.963001 0.000000 19 O 2.884711 4.039541 3.990433 0.000000 20 O 3.616290 4.476900 4.308820 1.299109 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 -1.007366 -0.927018 2.413921 2 6 0 -1.377137 -1.106231 1.404133 3 1 0 -1.042738 -2.089612 1.075089 4 1 0 -2.464313 -1.106652 1.432892 5 6 0 -0.893820 -0.016105 0.464798 6 1 0 -1.228626 0.959700 0.827857 7 6 0 0.625519 0.039706 0.358132 8 1 0 1.031983 0.070990 1.370557 9 6 0 1.275917 -1.059656 -0.460558 10 1 0 0.969456 -0.947908 -1.500678 11 1 0 0.872331 -2.013966 -0.121057 12 6 0 2.794808 -1.064355 -0.342851 13 1 0 3.107474 -1.210344 0.692481 14 1 0 3.220848 -0.125019 -0.693052 15 1 0 3.223337 -1.869511 -0.938019 16 8 0 -1.373887 -0.202336 -0.860905 17 8 0 -2.774849 0.039912 -0.858826 18 1 0 -2.817287 0.897815 -1.294224 19 8 0 1.018676 1.296880 -0.269677 20 8 0 0.827958 2.315716 0.513447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0187174 1.0963529 0.9097483 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 503.3004990060 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 = 503.2887695868 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000821 -0.000046 -0.000577 Ang= -0.12 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) = -497.862582452 A.U. after 15 cycles NFock= 15 Conv=0.14D-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 -0.000009019 0.000003137 -0.000033047 2 6 -0.000009211 0.000006879 -0.000012536 3 1 -0.000020727 0.000037895 0.000008685 4 1 0.000017148 0.000004110 -0.000007753 5 6 -0.000066279 -0.000030200 0.000033599 6 1 -0.000006729 -0.000060033 -0.000050784 7 6 0.000017354 0.000029504 -0.000093519 8 1 0.000010375 0.000005364 -0.000057533 9 6 0.000023002 -0.000071550 -0.000004822 10 1 0.000020073 0.000012897 0.000059704 11 1 0.000045789 0.000003352 -0.000014576 12 6 -0.000008307 -0.000001575 0.000005200 13 1 -0.000017385 0.000003832 -0.000034390 14 1 -0.000021913 -0.000026995 0.000009222 15 1 -0.000005387 0.000014274 0.000009715 16 8 0.000045558 0.000030540 0.000021409 17 8 -0.000077123 0.000050279 0.000002990 18 1 0.000053441 -0.000078261 0.000053942 19 8 0.000023381 -0.000227885 -0.000025775 20 8 -0.000014041 0.000294436 0.000130269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294436 RMS 0.000061373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312228 RMS 0.000048621 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.90D-06 DEPred=-3.60D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 6.7999D-01 5.2524D-02 Trust test= 8.05D-01 RLast= 1.75D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00304 0.00319 0.00403 0.00403 0.00633 Eigenvalues --- 0.00718 0.01212 0.03515 0.03774 0.04326 Eigenvalues --- 0.04761 0.04812 0.05175 0.05462 0.05529 Eigenvalues --- 0.05554 0.05753 0.07436 0.07900 0.08434 Eigenvalues --- 0.12297 0.15939 0.15978 0.16000 0.16000 Eigenvalues --- 0.16003 0.16053 0.16352 0.16900 0.17628 Eigenvalues --- 0.19438 0.19915 0.21945 0.24678 0.27269 Eigenvalues --- 0.29112 0.29295 0.29857 0.32279 0.33961 Eigenvalues --- 0.33992 0.34033 0.34074 0.34133 0.34191 Eigenvalues --- 0.34211 0.34231 0.34392 0.35105 0.36056 Eigenvalues --- 0.38453 0.42654 0.49885 0.58109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.67634290D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80580 0.17266 0.02154 Iteration 1 RMS(Cart)= 0.00085014 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00003 -0.00009 0.00003 -0.00006 2.06010 R2 2.05896 -0.00004 -0.00011 0.00002 -0.00009 2.05888 R3 2.05518 -0.00002 -0.00009 0.00006 -0.00003 2.05516 R4 2.86860 -0.00006 -0.00006 -0.00014 -0.00020 2.86840 R5 2.06673 -0.00007 -0.00016 0.00001 -0.00014 2.06658 R6 2.88013 0.00007 -0.00006 0.00025 0.00019 2.88033 R7 2.68756 -0.00008 -0.00007 -0.00003 -0.00010 2.68745 R8 2.06248 -0.00005 -0.00011 0.00001 -0.00010 2.06238 R9 2.86707 0.00005 -0.00002 0.00011 0.00009 2.86717 R10 2.75745 0.00001 0.00008 -0.00003 0.00004 2.75749 R11 2.05994 -0.00006 -0.00009 -0.00005 -0.00014 2.05980 R12 2.06045 -0.00002 -0.00010 0.00006 -0.00003 2.06042 R13 2.87891 -0.00005 -0.00003 -0.00016 -0.00019 2.87872 R14 2.06230 -0.00004 -0.00010 0.00002 -0.00008 2.06222 R15 2.05842 -0.00004 -0.00010 0.00003 -0.00007 2.05835 R16 2.05810 -0.00002 -0.00009 0.00007 -0.00002 2.05808 R17 2.68672 0.00002 0.00009 0.00008 0.00017 2.68689 R18 1.81981 -0.00010 -0.00026 0.00018 -0.00008 1.81972 R19 2.45496 0.00031 -0.00019 0.00071 0.00052 2.45548 A1 1.90075 0.00001 -0.00002 0.00011 0.00009 1.90083 A2 1.89086 0.00001 -0.00006 0.00012 0.00006 1.89093 A3 1.92529 -0.00001 -0.00002 -0.00003 -0.00005 1.92524 A4 1.89067 0.00000 0.00000 0.00001 0.00001 1.89067 A5 1.94288 0.00001 0.00001 0.00001 0.00002 1.94290 A6 1.91232 -0.00001 0.00009 -0.00022 -0.00013 1.91219 A7 1.91543 -0.00001 -0.00001 -0.00010 -0.00011 1.91532 A8 1.96817 0.00004 0.00003 0.00023 0.00026 1.96843 A9 1.95552 -0.00003 -0.00003 -0.00008 -0.00011 1.95541 A10 1.87102 -0.00001 0.00007 -0.00003 0.00005 1.87107 A11 1.89963 -0.00001 -0.00021 -0.00010 -0.00031 1.89932 A12 1.85049 0.00002 0.00014 0.00008 0.00023 1.85071 A13 1.88324 0.00001 0.00000 0.00005 0.00005 1.88329 A14 2.02481 0.00000 0.00012 0.00000 0.00012 2.02493 A15 1.90737 0.00001 0.00004 0.00014 0.00018 1.90755 A16 1.94086 -0.00002 -0.00011 -0.00013 -0.00023 1.94063 A17 1.84842 -0.00003 -0.00022 -0.00014 -0.00036 1.84805 A18 1.85107 0.00002 0.00014 0.00006 0.00020 1.85127 A19 1.89661 -0.00002 -0.00003 -0.00012 -0.00014 1.89647 A20 1.88337 0.00003 0.00013 0.00014 0.00027 1.88364 A21 1.96920 0.00001 0.00006 -0.00009 -0.00003 1.96917 A22 1.85747 0.00001 -0.00006 0.00018 0.00013 1.85760 A23 1.93300 0.00000 -0.00004 -0.00003 -0.00008 1.93292 A24 1.92014 -0.00003 -0.00006 -0.00007 -0.00013 1.92001 A25 1.93837 -0.00001 -0.00004 0.00001 -0.00003 1.93834 A26 1.94170 -0.00001 -0.00003 -0.00004 -0.00007 1.94163 A27 1.93088 0.00001 0.00010 -0.00013 -0.00003 1.93085 A28 1.88421 0.00001 -0.00002 0.00008 0.00006 1.88427 A29 1.88264 0.00000 -0.00001 0.00005 0.00004 1.88268 A30 1.88382 0.00000 0.00000 0.00004 0.00004 1.88386 A31 1.88488 -0.00012 -0.00027 -0.00001 -0.00028 1.88460 A32 1.76660 -0.00009 -0.00027 -0.00010 -0.00037 1.76623 A33 1.95710 0.00019 0.00032 0.00014 0.00045 1.95756 D1 -1.01249 -0.00002 -0.00016 -0.00010 -0.00027 -1.01276 D2 1.07202 -0.00001 -0.00006 -0.00006 -0.00012 1.07190 D3 -3.12491 0.00003 0.00013 0.00015 0.00028 -3.12463 D4 -3.12465 -0.00002 -0.00013 -0.00023 -0.00036 -3.12501 D5 -1.04013 -0.00001 -0.00002 -0.00019 -0.00021 -1.04034 D6 1.04612 0.00002 0.00016 0.00002 0.00018 1.04631 D7 1.06766 -0.00002 -0.00019 -0.00011 -0.00030 1.06736 D8 -3.13101 -0.00001 -0.00009 -0.00006 -0.00015 -3.13116 D9 -1.04475 0.00002 0.00010 0.00015 0.00024 -1.04451 D10 -0.88774 0.00000 0.00035 0.00063 0.00098 -0.88676 D11 1.30247 -0.00002 0.00030 0.00051 0.00080 1.30328 D12 -2.88995 0.00002 0.00059 0.00070 0.00129 -2.88866 D13 1.22231 0.00001 0.00041 0.00062 0.00103 1.22334 D14 -2.87066 -0.00001 0.00035 0.00050 0.00085 -2.86981 D15 -0.77990 0.00003 0.00065 0.00069 0.00134 -0.77856 D16 -3.03376 0.00000 0.00027 0.00054 0.00080 -3.03295 D17 -0.84355 -0.00001 0.00021 0.00041 0.00063 -0.84292 D18 1.24722 0.00002 0.00051 0.00060 0.00111 1.24833 D19 1.21361 -0.00004 -0.00007 -0.00090 -0.00097 1.21264 D20 -0.90790 0.00000 0.00010 -0.00064 -0.00054 -0.90844 D21 -2.91558 0.00000 0.00005 -0.00061 -0.00056 -2.91614 D22 1.14702 0.00001 0.00009 -0.00017 -0.00008 1.14694 D23 -0.86036 0.00000 0.00011 -0.00041 -0.00030 -0.86066 D24 -2.98540 0.00001 0.00006 -0.00036 -0.00030 -2.98570 D25 -2.97558 0.00002 0.00009 -0.00020 -0.00011 -2.97569 D26 1.30022 0.00000 0.00011 -0.00043 -0.00033 1.29990 D27 -0.82481 0.00001 0.00006 -0.00039 -0.00033 -0.82514 D28 -0.97401 -0.00002 -0.00014 -0.00040 -0.00054 -0.97455 D29 -2.98139 -0.00003 -0.00013 -0.00063 -0.00076 -2.98215 D30 1.17676 -0.00002 -0.00018 -0.00059 -0.00076 1.17600 D31 1.23967 0.00000 0.00063 -0.00049 0.00014 1.23982 D32 -0.78486 -0.00001 0.00073 -0.00055 0.00018 -0.78468 D33 -2.84878 0.00002 0.00089 -0.00037 0.00053 -2.84825 D34 1.04515 0.00001 -0.00004 0.00023 0.00019 1.04534 D35 -1.05415 0.00001 0.00003 0.00016 0.00019 -1.05396 D36 3.13526 0.00001 -0.00002 0.00022 0.00020 3.13546 D37 -3.10762 0.00000 -0.00007 0.00000 -0.00007 -3.10769 D38 1.07627 0.00000 0.00000 -0.00008 -0.00007 1.07619 D39 -1.01751 0.00000 -0.00004 -0.00002 -0.00006 -1.01757 D40 -1.05899 -0.00001 -0.00020 0.00016 -0.00004 -1.05903 D41 3.12490 -0.00001 -0.00013 0.00008 -0.00005 3.12485 D42 1.03112 -0.00001 -0.00018 0.00015 -0.00003 1.03109 D43 1.85275 -0.00003 -0.00152 -0.00066 -0.00218 1.85057 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003428 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-3.689954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.018545 -0.898294 2.413464 2 6 0 -1.384124 -1.091065 1.404682 3 1 0 -1.049749 -2.079344 1.090787 4 1 0 -2.471403 -1.089514 1.428565 5 6 0 -0.895191 -0.014812 0.452513 6 1 0 -1.230501 0.966240 0.800425 7 6 0 0.624758 0.037905 0.351670 8 1 0 1.026946 0.081835 1.365274 9 6 0 1.277569 -1.072791 -0.449710 10 1 0 0.975640 -0.974312 -1.492417 11 1 0 0.871887 -2.022305 -0.099490 12 6 0 2.795853 -1.077189 -0.325616 13 1 0 3.104028 -1.209904 0.712801 14 1 0 3.224085 -0.142860 -0.686270 15 1 0 3.226126 -1.890387 -0.908441 16 8 0 -1.370021 -0.218728 -0.872416 17 8 0 -2.770902 0.024436 -0.878879 18 1 0 -2.810601 0.877317 -1.324190 19 8 0 1.022367 1.286542 -0.290267 20 8 0 0.829953 2.316005 0.478878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090160 0.000000 3 H 1.773506 1.089510 0.000000 4 H 1.765612 1.087543 1.764925 0.000000 5 C 2.154318 1.517894 2.166466 2.142920 0.000000 6 H 2.474531 2.149704 3.064728 2.482039 1.093589 7 C 2.797840 2.533578 2.798752 3.466554 1.524203 8 H 2.498677 2.681512 3.009767 3.689785 2.130043 9 C 3.674283 3.244028 2.966933 4.193208 2.579576 10 H 4.386167 3.738356 3.463559 4.519681 2.864159 11 H 3.339471 2.866937 2.261127 3.792445 2.730806 12 C 4.699382 4.523973 4.218905 5.551693 3.918920 13 H 4.470455 4.542723 4.260594 5.622477 4.182075 14 H 5.308384 5.148472 5.017325 6.148761 4.275705 15 H 5.480559 5.219565 4.723951 6.210059 4.728131 16 O 3.373774 2.438512 2.723716 2.695519 1.422140 17 O 3.842097 2.895193 3.356761 2.579706 2.300530 18 H 4.509359 3.654601 4.204113 3.400168 2.760682 19 O 4.031004 3.783790 4.186903 4.561410 2.433572 20 O 4.182259 4.167418 4.819419 4.837191 2.899918 6 7 8 9 10 6 H 0.000000 7 C 2.122540 0.000000 8 H 2.489436 1.091365 0.000000 9 C 3.465674 1.517240 2.165673 0.000000 10 H 3.726920 2.132689 3.047045 1.089998 0.000000 11 H 3.763148 2.123460 2.568459 1.090326 1.746225 12 C 4.653504 2.532943 2.707670 1.523353 2.164528 13 H 4.850920 2.798968 2.531518 2.169375 3.073846 14 H 4.825319 2.804727 3.014422 2.170174 2.529168 15 H 5.562559 3.474665 3.727711 2.162353 2.498981 16 O 2.054753 2.354441 3.292878 2.813865 2.541149 17 O 2.465744 3.611778 4.411708 4.216421 3.925622 18 H 2.649267 3.913415 4.753186 4.613109 4.218111 19 O 2.523414 1.459201 2.047475 2.378445 2.561018 20 O 2.484096 2.290857 2.411642 3.542114 3.838414 11 12 13 14 15 11 H 0.000000 12 C 2.155464 0.000000 13 H 2.510432 1.091282 0.000000 14 H 3.067485 1.089231 1.763632 0.000000 15 H 2.492839 1.089087 1.762495 1.761594 0.000000 16 O 2.979338 4.288409 4.848965 4.598502 4.890839 17 O 4.250471 5.701617 6.210624 6.000412 6.295376 18 H 4.844422 6.020762 6.594594 6.153466 6.653954 19 O 3.317757 2.955287 3.401720 2.654725 3.915554 20 O 4.376895 4.003216 4.202163 3.624287 5.035874 16 17 18 19 20 16 O 0.000000 17 O 1.421842 0.000000 18 H 1.865660 0.962956 0.000000 19 O 2.885872 4.040825 3.991004 0.000000 20 O 3.618115 4.478945 4.309816 1.299385 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 -1.008795 -0.922398 2.414848 2 6 0 -1.378418 -1.103143 1.405314 3 1 0 -1.044796 -2.087344 1.078087 4 1 0 -2.465590 -1.102531 1.433682 5 6 0 -0.893998 -0.015134 0.464263 6 1 0 -1.228410 0.961427 0.825420 7 6 0 0.625494 0.039709 0.357821 8 1 0 1.031827 0.071588 1.370222 9 6 0 1.275608 -1.060800 -0.459644 10 1 0 0.969336 -0.949869 -1.499830 11 1 0 0.871891 -2.014733 -0.119298 12 6 0 2.794392 -1.065796 -0.341853 13 1 0 3.106913 -1.210905 0.693604 14 1 0 3.220625 -0.126907 -0.692908 15 1 0 3.222707 -1.871611 -0.936258 16 8 0 -1.374167 -0.203257 -0.861078 17 8 0 -2.775195 0.039130 -0.858835 18 1 0 -2.817194 0.897324 -1.293605 19 8 0 1.019774 1.296273 -0.270557 20 8 0 0.829964 2.316222 0.511798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0187870 1.0960070 0.9095261 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 503.2720378779 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 = 503.2603084544 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000545 0.000025 0.000231 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) = -497.862582785 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000005263 -0.000003041 -0.000012465 2 6 0.000003362 -0.000003912 0.000010011 3 1 -0.000000894 0.000007085 0.000002186 4 1 0.000012932 -0.000001980 -0.000000399 5 6 -0.000011859 -0.000009050 0.000007890 6 1 0.000006951 -0.000005337 -0.000005760 7 6 -0.000008699 0.000065814 -0.000000531 8 1 -0.000005914 -0.000010203 -0.000006455 9 6 -0.000008136 -0.000007627 -0.000010855 10 1 0.000001859 -0.000002034 0.000008900 11 1 0.000001074 0.000013765 0.000001446 12 6 0.000015876 -0.000002117 -0.000000061 13 1 -0.000001640 0.000001828 -0.000011385 14 1 -0.000002434 -0.000011775 0.000004629 15 1 0.000001734 0.000008613 0.000007394 16 8 0.000002999 0.000005049 0.000000701 17 8 0.000007314 0.000039271 -0.000022926 18 1 -0.000001127 -0.000039876 0.000020534 19 8 -0.000004466 -0.000047617 -0.000005157 20 8 -0.000003671 0.000003144 0.000012304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065814 RMS 0.000014944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044257 RMS 0.000008789 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 2 3 4 5 6 DE= -3.33D-07 DEPred=-3.69D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 4.46D-03 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00310 0.00320 0.00403 0.00405 0.00635 Eigenvalues --- 0.00713 0.01209 0.03534 0.03733 0.04321 Eigenvalues --- 0.04759 0.04817 0.05252 0.05462 0.05530 Eigenvalues --- 0.05557 0.05754 0.07485 0.07858 0.08466 Eigenvalues --- 0.12331 0.15921 0.15990 0.16000 0.16001 Eigenvalues --- 0.16005 0.16111 0.16521 0.16963 0.17622 Eigenvalues --- 0.19367 0.20030 0.21960 0.24586 0.27359 Eigenvalues --- 0.29287 0.29468 0.30271 0.31786 0.33970 Eigenvalues --- 0.34016 0.34037 0.34075 0.34113 0.34182 Eigenvalues --- 0.34211 0.34232 0.34389 0.34740 0.36543 Eigenvalues --- 0.38546 0.42599 0.51930 0.54023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.34563662D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91990 0.06004 0.01766 0.00240 Iteration 1 RMS(Cart)= 0.00025342 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00001 0.00000 -0.00003 -0.00004 2.06007 R2 2.05888 -0.00001 0.00000 -0.00002 -0.00002 2.05885 R3 2.05516 -0.00001 -0.00001 -0.00003 -0.00003 2.05512 R4 2.86840 0.00000 0.00001 -0.00002 -0.00001 2.86839 R5 2.06658 -0.00001 0.00000 -0.00002 -0.00003 2.06656 R6 2.88033 -0.00001 -0.00002 -0.00001 -0.00003 2.88030 R7 2.68745 0.00000 0.00000 -0.00002 -0.00001 2.68744 R8 2.06238 -0.00001 0.00000 -0.00002 -0.00003 2.06236 R9 2.86717 0.00001 -0.00001 0.00004 0.00003 2.86720 R10 2.75749 -0.00004 0.00000 -0.00012 -0.00012 2.75737 R11 2.05980 -0.00001 0.00000 -0.00003 -0.00003 2.05977 R12 2.06042 -0.00001 -0.00001 -0.00003 -0.00003 2.06039 R13 2.87872 0.00001 0.00001 0.00002 0.00003 2.87875 R14 2.06222 -0.00001 0.00000 -0.00003 -0.00003 2.06219 R15 2.05835 -0.00001 0.00000 -0.00003 -0.00004 2.05831 R16 2.05808 -0.00001 -0.00001 -0.00002 -0.00002 2.05805 R17 2.68689 -0.00001 0.00000 -0.00002 -0.00002 2.68687 R18 1.81972 -0.00004 -0.00002 -0.00006 -0.00008 1.81965 R19 2.45548 0.00001 -0.00006 0.00010 0.00004 2.45552 A1 1.90083 0.00000 -0.00001 0.00001 0.00000 1.90083 A2 1.89093 0.00000 -0.00001 0.00001 0.00000 1.89093 A3 1.92524 0.00000 0.00000 0.00000 0.00000 1.92525 A4 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A5 1.94290 0.00000 0.00000 -0.00001 -0.00001 1.94289 A6 1.91219 0.00000 0.00002 -0.00001 0.00001 1.91220 A7 1.91532 0.00000 0.00001 0.00005 0.00006 1.91538 A8 1.96843 -0.00001 -0.00002 -0.00002 -0.00004 1.96839 A9 1.95541 0.00001 0.00001 0.00005 0.00006 1.95547 A10 1.87107 0.00000 0.00000 -0.00002 -0.00002 1.87105 A11 1.89932 0.00000 0.00000 -0.00002 -0.00002 1.89931 A12 1.85071 -0.00001 0.00000 -0.00004 -0.00004 1.85067 A13 1.88329 0.00000 0.00000 -0.00002 -0.00002 1.88327 A14 2.02493 -0.00001 0.00000 -0.00006 -0.00006 2.02487 A15 1.90755 0.00001 -0.00001 0.00010 0.00009 1.90764 A16 1.94063 0.00000 0.00001 -0.00009 -0.00008 1.94055 A17 1.84805 0.00000 0.00001 0.00008 0.00008 1.84813 A18 1.85127 0.00000 0.00000 0.00002 0.00002 1.85129 A19 1.89647 0.00000 0.00001 0.00001 0.00002 1.89648 A20 1.88364 -0.00001 -0.00001 -0.00007 -0.00008 1.88356 A21 1.96917 0.00001 0.00001 0.00005 0.00005 1.96922 A22 1.85760 0.00000 -0.00002 0.00002 0.00000 1.85760 A23 1.93292 0.00000 0.00000 0.00002 0.00002 1.93295 A24 1.92001 0.00000 0.00000 -0.00003 -0.00002 1.91998 A25 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A26 1.94163 0.00000 0.00000 0.00001 0.00001 1.94164 A27 1.93085 0.00001 0.00001 0.00003 0.00004 1.93089 A28 1.88427 0.00000 -0.00001 0.00000 -0.00001 1.88426 A29 1.88268 0.00000 0.00000 -0.00002 -0.00002 1.88265 A30 1.88386 0.00000 0.00000 -0.00002 -0.00002 1.88384 A31 1.88460 0.00000 0.00000 0.00002 0.00001 1.88461 A32 1.76623 0.00001 0.00000 0.00004 0.00004 1.76627 A33 1.95756 -0.00002 0.00000 -0.00003 -0.00003 1.95752 D1 -1.01276 0.00000 0.00000 0.00010 0.00010 -1.01266 D2 1.07190 0.00000 0.00000 0.00009 0.00009 1.07200 D3 -3.12463 0.00000 -0.00001 0.00006 0.00005 -3.12458 D4 -3.12501 0.00000 0.00002 0.00009 0.00011 -3.12490 D5 -1.04034 0.00000 0.00001 0.00008 0.00010 -1.04025 D6 1.04631 0.00000 0.00000 0.00005 0.00006 1.04636 D7 1.06736 0.00000 0.00000 0.00011 0.00011 1.06747 D8 -3.13116 0.00000 0.00000 0.00010 0.00010 -3.13106 D9 -1.04451 0.00000 -0.00001 0.00007 0.00006 -1.04445 D10 -0.88676 0.00001 -0.00004 -0.00016 -0.00021 -0.88697 D11 1.30328 0.00000 -0.00003 -0.00034 -0.00038 1.30290 D12 -2.88866 0.00000 -0.00004 -0.00029 -0.00033 -2.88899 D13 1.22334 0.00001 -0.00004 -0.00013 -0.00017 1.22316 D14 -2.86981 0.00000 -0.00003 -0.00031 -0.00035 -2.87016 D15 -0.77856 0.00000 -0.00004 -0.00026 -0.00030 -0.77886 D16 -3.03295 0.00000 -0.00004 -0.00019 -0.00022 -3.03318 D17 -0.84292 -0.00001 -0.00003 -0.00037 -0.00040 -0.84331 D18 1.24833 -0.00001 -0.00004 -0.00031 -0.00035 1.24798 D19 1.21264 0.00001 0.00007 -0.00003 0.00004 1.21268 D20 -0.90844 0.00000 0.00005 -0.00011 -0.00006 -0.90850 D21 -2.91614 0.00000 0.00005 -0.00006 -0.00001 -2.91615 D22 1.14694 0.00000 0.00002 0.00007 0.00009 1.14702 D23 -0.86066 0.00001 0.00003 0.00008 0.00012 -0.86054 D24 -2.98570 0.00001 0.00003 0.00014 0.00017 -2.98554 D25 -2.97569 0.00000 0.00002 -0.00008 -0.00006 -2.97575 D26 1.29990 0.00000 0.00004 -0.00007 -0.00003 1.29987 D27 -0.82514 0.00000 0.00003 -0.00002 0.00002 -0.82513 D28 -0.97455 0.00000 0.00003 -0.00002 0.00000 -0.97454 D29 -2.98215 0.00000 0.00005 -0.00001 0.00003 -2.98211 D30 1.17600 0.00000 0.00004 0.00004 0.00008 1.17608 D31 1.23982 0.00001 0.00005 0.00013 0.00019 1.24001 D32 -0.78468 0.00000 0.00006 0.00007 0.00013 -0.78455 D33 -2.84825 0.00000 0.00005 0.00013 0.00018 -2.84808 D34 1.04534 0.00000 -0.00002 -0.00009 -0.00011 1.04523 D35 -1.05396 0.00000 -0.00001 -0.00009 -0.00010 -1.05406 D36 3.13546 0.00000 -0.00002 -0.00009 -0.00011 3.13535 D37 -3.10769 0.00000 0.00000 -0.00003 -0.00003 -3.10772 D38 1.07619 0.00000 0.00001 -0.00003 -0.00003 1.07617 D39 -1.01757 0.00000 0.00000 -0.00004 -0.00004 -1.01761 D40 -1.05903 0.00000 -0.00002 -0.00001 -0.00003 -1.05906 D41 3.12485 0.00000 -0.00001 -0.00001 -0.00002 3.12483 D42 1.03109 0.00000 -0.00002 -0.00002 -0.00003 1.03106 D43 1.85057 0.00000 0.00003 -0.00024 -0.00021 1.85036 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.552402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5242 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4221 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5172 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4592 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5234 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4218 -DE/DX = 0.0 ! ! R18 R(17,18) 0.963 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9098 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3421 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3084 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3277 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3201 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5604 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7397 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.7829 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0367 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2043 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8232 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.0379 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9047 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.0202 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.2946 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.1897 -DE/DX = 0.0 ! ! A17 A(8,7,19) 105.8857 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0702 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.6597 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.9245 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.825 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4325 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.7484 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0083 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0587 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2472 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6295 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9606 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8695 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9372 -DE/DX = 0.0 ! ! A31 A(5,16,17) 107.9794 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1975 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.1598 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.027 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.4156 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.0281 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.05 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.6074 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.9489 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.1552 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.4022 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.8459 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -50.8076 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 74.6723 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -165.5081 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 70.0921 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -164.4281 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -44.6084 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -173.7754 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -48.2956 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 71.524 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 69.4794 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -52.0497 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.0825 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 65.7146 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -49.3123 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -171.0681 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.4944 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.4787 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -47.2771 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -55.8376 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -170.8645 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 67.3797 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 71.0362 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -44.9589 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -163.1929 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8935 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.3876 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.6486 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.0575 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.6614 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.3024 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.678 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.0409 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.0771 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 106.0301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.018545 -0.898294 2.413464 2 6 0 -1.384124 -1.091065 1.404682 3 1 0 -1.049749 -2.079344 1.090787 4 1 0 -2.471403 -1.089514 1.428565 5 6 0 -0.895191 -0.014812 0.452513 6 1 0 -1.230501 0.966240 0.800425 7 6 0 0.624758 0.037905 0.351670 8 1 0 1.026946 0.081835 1.365274 9 6 0 1.277569 -1.072791 -0.449710 10 1 0 0.975640 -0.974312 -1.492417 11 1 0 0.871887 -2.022305 -0.099490 12 6 0 2.795853 -1.077189 -0.325616 13 1 0 3.104028 -1.209904 0.712801 14 1 0 3.224085 -0.142860 -0.686270 15 1 0 3.226126 -1.890387 -0.908441 16 8 0 -1.370021 -0.218728 -0.872416 17 8 0 -2.770902 0.024436 -0.878879 18 1 0 -2.810601 0.877317 -1.324190 19 8 0 1.022367 1.286542 -0.290267 20 8 0 0.829953 2.316005 0.478878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090160 0.000000 3 H 1.773506 1.089510 0.000000 4 H 1.765612 1.087543 1.764925 0.000000 5 C 2.154318 1.517894 2.166466 2.142920 0.000000 6 H 2.474531 2.149704 3.064728 2.482039 1.093589 7 C 2.797840 2.533578 2.798752 3.466554 1.524203 8 H 2.498677 2.681512 3.009767 3.689785 2.130043 9 C 3.674283 3.244028 2.966933 4.193208 2.579576 10 H 4.386167 3.738356 3.463559 4.519681 2.864159 11 H 3.339471 2.866937 2.261127 3.792445 2.730806 12 C 4.699382 4.523973 4.218905 5.551693 3.918920 13 H 4.470455 4.542723 4.260594 5.622477 4.182075 14 H 5.308384 5.148472 5.017325 6.148761 4.275705 15 H 5.480559 5.219565 4.723951 6.210059 4.728131 16 O 3.373774 2.438512 2.723716 2.695519 1.422140 17 O 3.842097 2.895193 3.356761 2.579706 2.300530 18 H 4.509359 3.654601 4.204113 3.400168 2.760682 19 O 4.031004 3.783790 4.186903 4.561410 2.433572 20 O 4.182259 4.167418 4.819419 4.837191 2.899918 6 7 8 9 10 6 H 0.000000 7 C 2.122540 0.000000 8 H 2.489436 1.091365 0.000000 9 C 3.465674 1.517240 2.165673 0.000000 10 H 3.726920 2.132689 3.047045 1.089998 0.000000 11 H 3.763148 2.123460 2.568459 1.090326 1.746225 12 C 4.653504 2.532943 2.707670 1.523353 2.164528 13 H 4.850920 2.798968 2.531518 2.169375 3.073846 14 H 4.825319 2.804727 3.014422 2.170174 2.529168 15 H 5.562559 3.474665 3.727711 2.162353 2.498981 16 O 2.054753 2.354441 3.292878 2.813865 2.541149 17 O 2.465744 3.611778 4.411708 4.216421 3.925622 18 H 2.649267 3.913415 4.753186 4.613109 4.218111 19 O 2.523414 1.459201 2.047475 2.378445 2.561018 20 O 2.484096 2.290857 2.411642 3.542114 3.838414 11 12 13 14 15 11 H 0.000000 12 C 2.155464 0.000000 13 H 2.510432 1.091282 0.000000 14 H 3.067485 1.089231 1.763632 0.000000 15 H 2.492839 1.089087 1.762495 1.761594 0.000000 16 O 2.979338 4.288409 4.848965 4.598502 4.890839 17 O 4.250471 5.701617 6.210624 6.000412 6.295376 18 H 4.844422 6.020762 6.594594 6.153466 6.653954 19 O 3.317757 2.955287 3.401720 2.654725 3.915554 20 O 4.376895 4.003216 4.202163 3.624287 5.035874 16 17 18 19 20 16 O 0.000000 17 O 1.421842 0.000000 18 H 1.865660 0.962956 0.000000 19 O 2.885872 4.040825 3.991004 0.000000 20 O 3.618115 4.478945 4.309816 1.299385 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 -1.008795 -0.922398 2.414848 2 6 0 -1.378418 -1.103143 1.405314 3 1 0 -1.044796 -2.087344 1.078087 4 1 0 -2.465590 -1.102531 1.433682 5 6 0 -0.893998 -0.015134 0.464263 6 1 0 -1.228410 0.961427 0.825420 7 6 0 0.625494 0.039709 0.357821 8 1 0 1.031827 0.071588 1.370222 9 6 0 1.275608 -1.060800 -0.459644 10 1 0 0.969336 -0.949869 -1.499830 11 1 0 0.871891 -2.014733 -0.119298 12 6 0 2.794392 -1.065796 -0.341853 13 1 0 3.106913 -1.210905 0.693604 14 1 0 3.220625 -0.126907 -0.692908 15 1 0 3.222707 -1.871611 -0.936258 16 8 0 -1.374167 -0.203257 -0.861078 17 8 0 -2.775195 0.039130 -0.858835 18 1 0 -2.817194 0.897324 -1.293605 19 8 0 1.019774 1.296273 -0.270557 20 8 0 0.829964 2.316222 0.511798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0187870 1.0960070 0.9095261 ********************************************************************** 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 -- -19.37539 -19.32449 -19.32109 -19.31846 -10.36202 Alpha occ. eigenvalues -- -10.35584 -10.29959 -10.28686 -10.28305 -1.31154 Alpha occ. eigenvalues -- -1.24691 -1.03661 -0.98845 -0.88828 -0.86364 Alpha occ. eigenvalues -- -0.78913 -0.73165 -0.69270 -0.63414 -0.62510 Alpha occ. eigenvalues -- -0.61155 -0.59225 -0.57526 -0.55464 -0.53089 Alpha occ. eigenvalues -- -0.50852 -0.50417 -0.49355 -0.48533 -0.47197 Alpha occ. eigenvalues -- -0.45053 -0.43770 -0.42709 -0.39678 -0.37079 Alpha occ. eigenvalues -- -0.36618 -0.36507 Alpha virt. eigenvalues -- 0.02978 0.03368 0.03793 0.04236 0.05374 Alpha virt. eigenvalues -- 0.05555 0.05690 0.06315 0.07165 0.07634 Alpha virt. eigenvalues -- 0.08426 0.09786 0.10427 0.10720 0.11069 Alpha virt. eigenvalues -- 0.11427 0.11807 0.12062 0.12550 0.13609 Alpha virt. eigenvalues -- 0.14001 0.14297 0.14576 0.14915 0.15473 Alpha virt. eigenvalues -- 0.15730 0.16310 0.16522 0.16993 0.17338 Alpha virt. eigenvalues -- 0.18519 0.18918 0.19630 0.20320 0.20826 Alpha virt. eigenvalues -- 0.21218 0.21651 0.21923 0.22742 0.23302 Alpha virt. eigenvalues -- 0.23493 0.24167 0.24760 0.24997 0.25227 Alpha virt. eigenvalues -- 0.26024 0.26572 0.27166 0.27473 0.27846 Alpha virt. eigenvalues -- 0.28207 0.29009 0.29276 0.29964 0.30792 Alpha virt. eigenvalues -- 0.31268 0.31784 0.32175 0.32796 0.33637 Alpha virt. eigenvalues -- 0.34087 0.34665 0.34793 0.34982 0.35880 Alpha virt. eigenvalues -- 0.36475 0.36591 0.37460 0.37707 0.38266 Alpha virt. eigenvalues -- 0.38570 0.39114 0.39687 0.39829 0.40177 Alpha virt. eigenvalues -- 0.40912 0.41412 0.41659 0.42051 0.42223 Alpha virt. eigenvalues -- 0.42323 0.43395 0.43640 0.44225 0.44601 Alpha virt. eigenvalues -- 0.44972 0.45573 0.46083 0.46421 0.46988 Alpha virt. eigenvalues -- 0.47690 0.47960 0.48242 0.48666 0.50293 Alpha virt. eigenvalues -- 0.50464 0.51097 0.51586 0.52079 0.52585 Alpha virt. eigenvalues -- 0.53347 0.53901 0.54562 0.54922 0.55723 Alpha virt. eigenvalues -- 0.56016 0.56655 0.57184 0.57866 0.58070 Alpha virt. eigenvalues -- 0.58982 0.59722 0.60766 0.62108 0.62355 Alpha virt. eigenvalues -- 0.62517 0.62868 0.63096 0.64950 0.65505 Alpha virt. eigenvalues -- 0.66718 0.67263 0.68103 0.68880 0.69736 Alpha virt. eigenvalues -- 0.70646 0.71171 0.71867 0.72245 0.73673 Alpha virt. eigenvalues -- 0.73898 0.74544 0.75309 0.76187 0.76449 Alpha virt. eigenvalues -- 0.77379 0.78552 0.78669 0.79244 0.79824 Alpha virt. eigenvalues -- 0.80441 0.81418 0.81986 0.82557 0.83045 Alpha virt. eigenvalues -- 0.83252 0.84043 0.84355 0.85062 0.85640 Alpha virt. eigenvalues -- 0.86141 0.86399 0.87101 0.87419 0.88119 Alpha virt. eigenvalues -- 0.89275 0.90519 0.91001 0.91244 0.91290 Alpha virt. eigenvalues -- 0.92306 0.93037 0.93667 0.94236 0.94770 Alpha virt. eigenvalues -- 0.95726 0.96222 0.97372 0.97443 0.98562 Alpha virt. eigenvalues -- 0.98727 0.99656 0.99805 1.00395 1.01086 Alpha virt. eigenvalues -- 1.01794 1.02310 1.02575 1.03808 1.04261 Alpha virt. eigenvalues -- 1.04810 1.05682 1.05855 1.06709 1.07289 Alpha virt. eigenvalues -- 1.07470 1.08588 1.09146 1.09590 1.11026 Alpha virt. eigenvalues -- 1.11262 1.12441 1.12685 1.13394 1.14210 Alpha virt. eigenvalues -- 1.15151 1.15753 1.16167 1.16957 1.17702 Alpha virt. eigenvalues -- 1.18868 1.19111 1.20454 1.21346 1.21679 Alpha virt. eigenvalues -- 1.22805 1.23699 1.24082 1.24683 1.26415 Alpha virt. eigenvalues -- 1.26724 1.27444 1.28544 1.29059 1.29219 Alpha virt. eigenvalues -- 1.30022 1.30436 1.31775 1.32915 1.33619 Alpha virt. eigenvalues -- 1.35001 1.35775 1.36321 1.37212 1.38463 Alpha virt. eigenvalues -- 1.38684 1.39745 1.40467 1.40894 1.42408 Alpha virt. eigenvalues -- 1.43625 1.43961 1.45468 1.45688 1.46989 Alpha virt. eigenvalues -- 1.47442 1.48138 1.48421 1.49300 1.50116 Alpha virt. eigenvalues -- 1.50952 1.51869 1.52545 1.52652 1.52924 Alpha virt. eigenvalues -- 1.53902 1.54380 1.54744 1.55745 1.56846 Alpha virt. eigenvalues -- 1.57888 1.58606 1.58995 1.59500 1.60638 Alpha virt. eigenvalues -- 1.61014 1.61633 1.62120 1.63603 1.64568 Alpha virt. eigenvalues -- 1.64665 1.65585 1.66058 1.66641 1.67665 Alpha virt. eigenvalues -- 1.68243 1.68848 1.70028 1.71836 1.72615 Alpha virt. eigenvalues -- 1.74463 1.74728 1.75821 1.76326 1.77144 Alpha virt. eigenvalues -- 1.77832 1.78333 1.78870 1.79321 1.80873 Alpha virt. eigenvalues -- 1.81651 1.82252 1.83101 1.83764 1.84396 Alpha virt. eigenvalues -- 1.85288 1.87065 1.87389 1.88844 1.89314 Alpha virt. eigenvalues -- 1.90528 1.90803 1.92496 1.94133 1.94840 Alpha virt. eigenvalues -- 1.96458 1.97462 1.98097 1.99876 2.00743 Alpha virt. eigenvalues -- 2.01624 2.03193 2.04449 2.04852 2.06220 Alpha virt. eigenvalues -- 2.08046 2.08608 2.09579 2.10552 2.11246 Alpha virt. eigenvalues -- 2.12055 2.12161 2.12927 2.14466 2.14738 Alpha virt. eigenvalues -- 2.15774 2.16501 2.16807 2.18400 2.19008 Alpha virt. eigenvalues -- 2.20396 2.21110 2.22070 2.23530 2.24208 Alpha virt. eigenvalues -- 2.25209 2.25747 2.26910 2.28263 2.30159 Alpha virt. eigenvalues -- 2.31512 2.32200 2.33458 2.33872 2.34456 Alpha virt. eigenvalues -- 2.35697 2.38575 2.39549 2.40050 2.42116 Alpha virt. eigenvalues -- 2.43972 2.45095 2.45472 2.47125 2.48040 Alpha virt. eigenvalues -- 2.49315 2.51536 2.53395 2.55670 2.56588 Alpha virt. eigenvalues -- 2.57591 2.58281 2.60306 2.62796 2.64771 Alpha virt. eigenvalues -- 2.66836 2.69054 2.69753 2.70768 2.71781 Alpha virt. eigenvalues -- 2.73157 2.75204 2.75842 2.78107 2.80911 Alpha virt. eigenvalues -- 2.84409 2.84802 2.87117 2.87650 2.89405 Alpha virt. eigenvalues -- 2.91118 2.91548 2.94996 2.97081 2.98446 Alpha virt. eigenvalues -- 2.99904 3.02003 3.03922 3.06482 3.06895 Alpha virt. eigenvalues -- 3.11517 3.12201 3.14308 3.18658 3.20414 Alpha virt. eigenvalues -- 3.22133 3.23122 3.23924 3.25241 3.28768 Alpha virt. eigenvalues -- 3.29218 3.30203 3.32856 3.35805 3.36741 Alpha virt. eigenvalues -- 3.37801 3.38228 3.40536 3.41233 3.43264 Alpha virt. eigenvalues -- 3.43943 3.45269 3.46815 3.47729 3.48619 Alpha virt. eigenvalues -- 3.49740 3.51596 3.52291 3.53619 3.53836 Alpha virt. eigenvalues -- 3.55277 3.56602 3.58310 3.59423 3.60390 Alpha virt. eigenvalues -- 3.60966 3.62563 3.63451 3.65989 3.68218 Alpha virt. eigenvalues -- 3.68882 3.69815 3.70148 3.72023 3.73026 Alpha virt. eigenvalues -- 3.74096 3.75215 3.76427 3.78372 3.79165 Alpha virt. eigenvalues -- 3.80510 3.81380 3.82039 3.83482 3.85650 Alpha virt. eigenvalues -- 3.86932 3.88270 3.90469 3.92578 3.94784 Alpha virt. eigenvalues -- 3.96358 3.97599 3.98117 4.00562 4.01879 Alpha virt. eigenvalues -- 4.02681 4.03675 4.04290 4.05498 4.06883 Alpha virt. eigenvalues -- 4.08512 4.10325 4.10802 4.11132 4.12488 Alpha virt. eigenvalues -- 4.14114 4.15096 4.15666 4.18410 4.18971 Alpha virt. eigenvalues -- 4.19937 4.20815 4.21632 4.24273 4.26618 Alpha virt. eigenvalues -- 4.27737 4.28758 4.31042 4.32053 4.34564 Alpha virt. eigenvalues -- 4.35864 4.37945 4.39963 4.42129 4.43433 Alpha virt. eigenvalues -- 4.45814 4.46287 4.46772 4.47118 4.48625 Alpha virt. eigenvalues -- 4.50296 4.54344 4.55033 4.55524 4.56866 Alpha virt. eigenvalues -- 4.58934 4.59160 4.60281 4.62480 4.62790 Alpha virt. eigenvalues -- 4.63587 4.65589 4.67777 4.68941 4.70110 Alpha virt. eigenvalues -- 4.72767 4.73807 4.75967 4.76554 4.80338 Alpha virt. eigenvalues -- 4.81082 4.81265 4.84379 4.85126 4.89514 Alpha virt. eigenvalues -- 4.91679 4.93697 4.96132 4.96871 4.98562 Alpha virt. eigenvalues -- 4.99588 4.99994 5.01793 5.05077 5.05458 Alpha virt. eigenvalues -- 5.07122 5.08567 5.09492 5.10872 5.12577 Alpha virt. eigenvalues -- 5.14170 5.16075 5.16677 5.18923 5.19745 Alpha virt. eigenvalues -- 5.20711 5.21533 5.23584 5.24341 5.25695 Alpha virt. eigenvalues -- 5.26307 5.28454 5.30917 5.34782 5.37522 Alpha virt. eigenvalues -- 5.39404 5.42049 5.43151 5.43963 5.46490 Alpha virt. eigenvalues -- 5.52002 5.53412 5.55162 5.56695 5.58705 Alpha virt. eigenvalues -- 5.61080 5.63536 5.66257 5.69492 5.72555 Alpha virt. eigenvalues -- 5.73649 5.77289 5.83056 5.86992 5.89671 Alpha virt. eigenvalues -- 5.90880 5.92295 5.95650 5.97540 5.98866 Alpha virt. eigenvalues -- 6.00266 6.02559 6.05208 6.07561 6.09557 Alpha virt. eigenvalues -- 6.15061 6.21035 6.23011 6.24609 6.27246 Alpha virt. eigenvalues -- 6.30320 6.33833 6.38744 6.41121 6.43427 Alpha virt. eigenvalues -- 6.45737 6.48194 6.49940 6.50820 6.52477 Alpha virt. eigenvalues -- 6.57291 6.57397 6.59959 6.62070 6.66180 Alpha virt. eigenvalues -- 6.67355 6.67864 6.69151 6.72639 6.76582 Alpha virt. eigenvalues -- 6.78348 6.79430 6.81800 6.90423 6.91138 Alpha virt. eigenvalues -- 6.94029 6.94886 6.99958 7.01476 7.03727 Alpha virt. eigenvalues -- 7.07179 7.10099 7.15391 7.18224 7.19823 Alpha virt. eigenvalues -- 7.22473 7.26502 7.27570 7.32813 7.36158 Alpha virt. eigenvalues -- 7.40189 7.45767 7.48714 7.64636 7.74654 Alpha virt. eigenvalues -- 7.79908 7.84272 7.97992 8.22374 8.34476 Alpha virt. eigenvalues -- 8.37304 13.54484 15.05593 15.39388 15.51469 Alpha virt. eigenvalues -- 17.37248 17.47876 18.05586 18.20047 18.93268 Beta occ. eigenvalues -- -19.36642 -19.32107 -19.31844 -19.30775 -10.36238 Beta occ. eigenvalues -- -10.35556 -10.29957 -10.28688 -10.28304 -1.28328 Beta occ. eigenvalues -- -1.24667 -1.03431 -0.96456 -0.87531 -0.86330 Beta occ. eigenvalues -- -0.78301 -0.73107 -0.68796 -0.63063 -0.61449 Beta occ. eigenvalues -- -0.59645 -0.57800 -0.56728 -0.53647 -0.51848 Beta occ. eigenvalues -- -0.50840 -0.49812 -0.48555 -0.47493 -0.46786 Beta occ. eigenvalues -- -0.44413 -0.43689 -0.41992 -0.39598 -0.36641 Beta occ. eigenvalues -- -0.35080 Beta virt. eigenvalues -- -0.03464 0.02990 0.03389 0.03809 0.04277 Beta virt. eigenvalues -- 0.05372 0.05568 0.05723 0.06368 0.07206 Beta virt. eigenvalues -- 0.07737 0.08451 0.09808 0.10434 0.10761 Beta virt. eigenvalues -- 0.11103 0.11453 0.11829 0.12103 0.12586 Beta virt. eigenvalues -- 0.13650 0.14131 0.14438 0.14695 0.14995 Beta virt. eigenvalues -- 0.15507 0.15770 0.16380 0.16588 0.17006 Beta virt. eigenvalues -- 0.17384 0.18661 0.19090 0.19707 0.20365 Beta virt. eigenvalues -- 0.20902 0.21291 0.21801 0.22079 0.22869 Beta virt. eigenvalues -- 0.23439 0.23965 0.24426 0.24898 0.25105 Beta virt. eigenvalues -- 0.25326 0.26070 0.26606 0.27222 0.27586 Beta virt. eigenvalues -- 0.27956 0.28473 0.29251 0.29364 0.30048 Beta virt. eigenvalues -- 0.30870 0.31305 0.31940 0.32225 0.32817 Beta virt. eigenvalues -- 0.33688 0.34128 0.34684 0.34841 0.35019 Beta virt. eigenvalues -- 0.35911 0.36505 0.36650 0.37511 0.37770 Beta virt. eigenvalues -- 0.38295 0.38608 0.39144 0.39734 0.39833 Beta virt. eigenvalues -- 0.40229 0.40912 0.41466 0.41687 0.42109 Beta virt. eigenvalues -- 0.42258 0.42356 0.43445 0.43683 0.44290 Beta virt. eigenvalues -- 0.44623 0.45035 0.45618 0.46134 0.46451 Beta virt. eigenvalues -- 0.46996 0.47750 0.48013 0.48284 0.48678 Beta virt. eigenvalues -- 0.50323 0.50505 0.51131 0.51625 0.52088 Beta virt. eigenvalues -- 0.52619 0.53363 0.53909 0.54606 0.54939 Beta virt. eigenvalues -- 0.55750 0.56039 0.56770 0.57249 0.57914 Beta virt. eigenvalues -- 0.58104 0.59013 0.59747 0.60813 0.62176 Beta virt. eigenvalues -- 0.62382 0.62703 0.62883 0.63141 0.65014 Beta virt. eigenvalues -- 0.65551 0.66740 0.67334 0.68176 0.68914 Beta virt. eigenvalues -- 0.69796 0.70672 0.71195 0.72025 0.72297 Beta virt. eigenvalues -- 0.73721 0.73960 0.74628 0.75404 0.76338 Beta virt. eigenvalues -- 0.76477 0.77435 0.78591 0.78744 0.79275 Beta virt. eigenvalues -- 0.79889 0.80503 0.81465 0.82307 0.82745 Beta virt. eigenvalues -- 0.83168 0.83410 0.84174 0.84529 0.85179 Beta virt. eigenvalues -- 0.85699 0.86248 0.86455 0.87163 0.87442 Beta virt. eigenvalues -- 0.88163 0.89402 0.90623 0.91044 0.91272 Beta virt. eigenvalues -- 0.91367 0.92416 0.93161 0.93734 0.94328 Beta virt. eigenvalues -- 0.94808 0.95770 0.96284 0.97396 0.97579 Beta virt. eigenvalues -- 0.98591 0.98790 0.99720 0.99895 1.00496 Beta virt. eigenvalues -- 1.01146 1.01906 1.02423 1.02629 1.03945 Beta virt. eigenvalues -- 1.04347 1.04948 1.05739 1.06006 1.06778 Beta virt. eigenvalues -- 1.07400 1.07519 1.08648 1.09186 1.09637 Beta virt. eigenvalues -- 1.11158 1.11384 1.12474 1.12718 1.13401 Beta virt. eigenvalues -- 1.14262 1.15183 1.15814 1.16239 1.17017 Beta virt. eigenvalues -- 1.17715 1.18878 1.19170 1.20523 1.21371 Beta virt. eigenvalues -- 1.21726 1.22837 1.23747 1.24122 1.24717 Beta virt. eigenvalues -- 1.26448 1.26744 1.27552 1.28569 1.29094 Beta virt. eigenvalues -- 1.29345 1.30060 1.30524 1.31830 1.32955 Beta virt. eigenvalues -- 1.33667 1.35030 1.35839 1.36516 1.37263 Beta virt. eigenvalues -- 1.38555 1.38723 1.39785 1.40586 1.40943 Beta virt. eigenvalues -- 1.42559 1.43828 1.44043 1.45625 1.45846 Beta virt. eigenvalues -- 1.47034 1.47512 1.48184 1.48534 1.49397 Beta virt. eigenvalues -- 1.50174 1.51229 1.51933 1.52597 1.52690 Beta virt. eigenvalues -- 1.52962 1.53953 1.54644 1.54894 1.55789 Beta virt. eigenvalues -- 1.56887 1.57931 1.58658 1.59145 1.59600 Beta virt. eigenvalues -- 1.60689 1.61052 1.61707 1.62162 1.63633 Beta virt. eigenvalues -- 1.64617 1.64699 1.65673 1.66085 1.66724 Beta virt. eigenvalues -- 1.67698 1.68317 1.68896 1.70113 1.71884 Beta virt. eigenvalues -- 1.72696 1.74540 1.74802 1.75925 1.76381 Beta virt. eigenvalues -- 1.77261 1.77929 1.78378 1.78926 1.79372 Beta virt. eigenvalues -- 1.80976 1.81811 1.82307 1.83182 1.83837 Beta virt. eigenvalues -- 1.84479 1.85323 1.87172 1.87519 1.88896 Beta virt. eigenvalues -- 1.89470 1.90652 1.90906 1.92615 1.94241 Beta virt. eigenvalues -- 1.94924 1.96632 1.97552 1.98195 1.99977 Beta virt. eigenvalues -- 2.00999 2.01819 2.03349 2.04614 2.04944 Beta virt. eigenvalues -- 2.06394 2.08160 2.08848 2.09908 2.10623 Beta virt. eigenvalues -- 2.11420 2.12250 2.12645 2.13495 2.14697 Beta virt. eigenvalues -- 2.15035 2.15990 2.16710 2.17903 2.18495 Beta virt. eigenvalues -- 2.19221 2.20962 2.21678 2.22461 2.23636 Beta virt. eigenvalues -- 2.24709 2.25530 2.25953 2.27087 2.28626 Beta virt. eigenvalues -- 2.30465 2.31953 2.32419 2.33753 2.34115 Beta virt. eigenvalues -- 2.34775 2.35919 2.38744 2.39682 2.40633 Beta virt. eigenvalues -- 2.42230 2.44266 2.45183 2.45598 2.47587 Beta virt. eigenvalues -- 2.48308 2.49489 2.51740 2.53664 2.55945 Beta virt. eigenvalues -- 2.56835 2.57726 2.58611 2.60719 2.63080 Beta virt. eigenvalues -- 2.64858 2.67017 2.69306 2.69919 2.70925 Beta virt. eigenvalues -- 2.71933 2.73515 2.75381 2.76101 2.78473 Beta virt. eigenvalues -- 2.81079 2.84500 2.85050 2.87461 2.87950 Beta virt. eigenvalues -- 2.89665 2.91257 2.91743 2.95240 2.97232 Beta virt. eigenvalues -- 2.98637 3.00170 3.02320 3.04453 3.06593 Beta virt. eigenvalues -- 3.06964 3.11748 3.12514 3.14458 3.18759 Beta virt. eigenvalues -- 3.20485 3.22232 3.23375 3.24079 3.25471 Beta virt. eigenvalues -- 3.29267 3.29620 3.30337 3.32928 3.35901 Beta virt. eigenvalues -- 3.36913 3.37933 3.38466 3.40782 3.41573 Beta virt. eigenvalues -- 3.43391 3.44118 3.45434 3.46903 3.47771 Beta virt. eigenvalues -- 3.48664 3.49804 3.51814 3.52460 3.53662 Beta virt. eigenvalues -- 3.53909 3.55356 3.56669 3.58361 3.59608 Beta virt. eigenvalues -- 3.60457 3.61062 3.62626 3.63582 3.66062 Beta virt. eigenvalues -- 3.68291 3.68925 3.69850 3.70167 3.72076 Beta virt. eigenvalues -- 3.73033 3.74129 3.75250 3.76471 3.78474 Beta virt. eigenvalues -- 3.79240 3.80548 3.81409 3.82116 3.83507 Beta virt. eigenvalues -- 3.85686 3.86987 3.88349 3.90522 3.92621 Beta virt. eigenvalues -- 3.94860 3.96483 3.97681 3.98172 4.00618 Beta virt. eigenvalues -- 4.01913 4.02740 4.03732 4.04350 4.05549 Beta virt. eigenvalues -- 4.06939 4.08538 4.10430 4.10845 4.11214 Beta virt. eigenvalues -- 4.12596 4.14252 4.15404 4.15723 4.18535 Beta virt. eigenvalues -- 4.19040 4.20068 4.20952 4.21706 4.24403 Beta virt. eigenvalues -- 4.26701 4.27967 4.28923 4.31212 4.32323 Beta virt. eigenvalues -- 4.34734 4.36347 4.38076 4.40360 4.42167 Beta virt. eigenvalues -- 4.43713 4.45917 4.46419 4.47044 4.47253 Beta virt. eigenvalues -- 4.48963 4.50388 4.54525 4.55348 4.56724 Beta virt. eigenvalues -- 4.57172 4.58989 4.59279 4.60321 4.62648 Beta virt. eigenvalues -- 4.62840 4.63759 4.65848 4.68651 4.69129 Beta virt. eigenvalues -- 4.70372 4.73118 4.73995 4.76112 4.77030 Beta virt. eigenvalues -- 4.80409 4.81249 4.81591 4.84597 4.85226 Beta virt. eigenvalues -- 4.89569 4.92094 4.93807 4.96361 4.96935 Beta virt. eigenvalues -- 4.98625 4.99616 5.00668 5.01911 5.05139 Beta virt. eigenvalues -- 5.05549 5.07182 5.08697 5.09558 5.10916 Beta virt. eigenvalues -- 5.12624 5.14227 5.16148 5.16718 5.18992 Beta virt. eigenvalues -- 5.19763 5.20741 5.21586 5.23630 5.24377 Beta virt. eigenvalues -- 5.25820 5.26344 5.28505 5.31063 5.34870 Beta virt. eigenvalues -- 5.37573 5.39450 5.42116 5.43216 5.44000 Beta virt. eigenvalues -- 5.46548 5.52034 5.53478 5.55242 5.56740 Beta virt. eigenvalues -- 5.58801 5.61128 5.63590 5.66364 5.69720 Beta virt. eigenvalues -- 5.72630 5.73777 5.77463 5.83842 5.87072 Beta virt. eigenvalues -- 5.89848 5.91788 5.92525 5.96552 5.97745 Beta virt. eigenvalues -- 5.99005 6.00589 6.03530 6.05370 6.08200 Beta virt. eigenvalues -- 6.09780 6.15311 6.22406 6.25437 6.26650 Beta virt. eigenvalues -- 6.29919 6.31258 6.34537 6.39790 6.41438 Beta virt. eigenvalues -- 6.43604 6.46502 6.49050 6.50759 6.51170 Beta virt. eigenvalues -- 6.55054 6.57419 6.57636 6.60129 6.63868 Beta virt. eigenvalues -- 6.66429 6.68092 6.68875 6.69868 6.74338 Beta virt. eigenvalues -- 6.76889 6.80501 6.84281 6.85150 6.90547 Beta virt. eigenvalues -- 6.92103 6.94779 6.95482 7.01103 7.03971 Beta virt. eigenvalues -- 7.05208 7.08439 7.10376 7.16265 7.20491 Beta virt. eigenvalues -- 7.21633 7.23329 7.27447 7.28419 7.34844 Beta virt. eigenvalues -- 7.36583 7.41256 7.46672 7.50872 7.64734 Beta virt. eigenvalues -- 7.74701 7.80144 7.85105 7.99182 8.22406 Beta virt. eigenvalues -- 8.35459 8.37330 13.57317 15.05714 15.40336 Beta virt. eigenvalues -- 15.51809 17.37252 17.47892 18.05597 18.20051 Beta virt. eigenvalues -- 18.93276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387647 0.403367 -0.022171 -0.010931 -0.003241 0.006456 2 C 0.403367 6.230614 0.342563 0.448736 -0.331484 -0.150347 3 H -0.022171 0.342563 0.417507 -0.010006 0.011922 -0.001799 4 H -0.010931 0.448736 -0.010006 0.380123 -0.042959 -0.028816 5 C -0.003241 -0.331484 0.011922 -0.042959 6.441382 0.512886 6 H 0.006456 -0.150347 -0.001799 -0.028816 0.512886 0.571771 7 C 0.007762 0.111599 -0.051547 0.012431 -0.442227 -0.171369 8 H -0.010559 0.000211 -0.001583 0.006814 -0.229833 -0.032387 9 C 0.002034 -0.055060 -0.014414 -0.004688 0.009304 0.024014 10 H -0.000161 0.002651 -0.001424 0.001149 -0.086647 -0.005325 11 H 0.001377 -0.007339 0.003660 -0.003620 0.022564 0.005826 12 C 0.002804 0.006093 -0.001166 -0.002613 -0.069828 0.008545 13 H 0.000329 -0.002473 -0.000268 -0.000288 0.011562 0.000733 14 H 0.000007 0.000166 -0.000150 -0.000064 0.004396 0.000910 15 H 0.000061 0.000403 0.000212 -0.000107 -0.000680 0.000112 16 O -0.003352 0.094988 0.010368 0.011683 -0.238669 -0.043977 17 O 0.005311 0.016242 -0.000450 -0.019999 -0.151727 -0.011450 18 H -0.001080 -0.006277 0.000527 -0.000780 -0.014354 0.030593 19 O 0.001534 0.010566 0.008393 -0.001611 0.046635 0.005569 20 O -0.005257 -0.015970 -0.000752 0.000739 0.049909 -0.032995 7 8 9 10 11 12 1 H 0.007762 -0.010559 0.002034 -0.000161 0.001377 0.002804 2 C 0.111599 0.000211 -0.055060 0.002651 -0.007339 0.006093 3 H -0.051547 -0.001583 -0.014414 -0.001424 0.003660 -0.001166 4 H 0.012431 0.006814 -0.004688 0.001149 -0.003620 -0.002613 5 C -0.442227 -0.229833 0.009304 -0.086647 0.022564 -0.069828 6 H -0.171369 -0.032387 0.024014 -0.005325 0.005826 0.008545 7 C 5.983269 0.259260 -0.116777 -0.014633 -0.018686 0.012188 8 H 0.259260 0.691286 -0.043591 0.028464 -0.009646 -0.024625 9 C -0.116777 -0.043591 5.815917 0.471323 0.348987 -0.050819 10 H -0.014633 0.028464 0.471323 0.552643 -0.079076 -0.020396 11 H -0.018686 -0.009646 0.348987 -0.079076 0.434536 -0.042724 12 C 0.012188 -0.024625 -0.050819 -0.020396 -0.042724 6.008299 13 H -0.006363 -0.017286 0.034089 -0.007456 0.004070 0.362559 14 H -0.023531 -0.001617 0.014036 -0.020693 0.009609 0.387403 15 H -0.000242 -0.004716 -0.032826 0.007536 -0.015456 0.428934 16 O 0.065218 0.006717 0.036807 -0.019071 0.017927 0.000806 17 O 0.023171 0.002631 -0.014087 0.000913 -0.002361 -0.001678 18 H 0.001389 0.000450 0.001965 0.000832 -0.000153 -0.000021 19 O -0.092885 -0.066609 0.030807 0.003696 -0.004255 0.009475 20 O -0.151340 0.101058 -0.013446 -0.003929 -0.002149 0.000484 13 14 15 16 17 18 1 H 0.000329 0.000007 0.000061 -0.003352 0.005311 -0.001080 2 C -0.002473 0.000166 0.000403 0.094988 0.016242 -0.006277 3 H -0.000268 -0.000150 0.000212 0.010368 -0.000450 0.000527 4 H -0.000288 -0.000064 -0.000107 0.011683 -0.019999 -0.000780 5 C 0.011562 0.004396 -0.000680 -0.238669 -0.151727 -0.014354 6 H 0.000733 0.000910 0.000112 -0.043977 -0.011450 0.030593 7 C -0.006363 -0.023531 -0.000242 0.065218 0.023171 0.001389 8 H -0.017286 -0.001617 -0.004716 0.006717 0.002631 0.000450 9 C 0.034089 0.014036 -0.032826 0.036807 -0.014087 0.001965 10 H -0.007456 -0.020693 0.007536 -0.019071 0.000913 0.000832 11 H 0.004070 0.009609 -0.015456 0.017927 -0.002361 -0.000153 12 C 0.362559 0.387403 0.428934 0.000806 -0.001678 -0.000021 13 H 0.363153 0.004250 0.005410 -0.000311 -0.000175 -0.000004 14 H 0.004250 0.356135 -0.008575 0.001183 -0.000032 -0.000053 15 H 0.005410 -0.008575 0.368274 -0.001275 -0.000229 0.000012 16 O -0.000311 0.001183 -0.001275 8.771262 -0.254745 0.035599 17 O -0.000175 -0.000032 -0.000229 -0.254745 8.578212 0.167474 18 H -0.000004 -0.000053 0.000012 0.035599 0.167474 0.614763 19 O -0.001979 -0.016219 0.005791 -0.008082 0.004481 -0.002137 20 O -0.002989 0.003613 -0.000937 0.004811 -0.001029 -0.001116 19 20 1 H 0.001534 -0.005257 2 C 0.010566 -0.015970 3 H 0.008393 -0.000752 4 H -0.001611 0.000739 5 C 0.046635 0.049909 6 H 0.005569 -0.032995 7 C -0.092885 -0.151340 8 H -0.066609 0.101058 9 C 0.030807 -0.013446 10 H 0.003696 -0.003929 11 H -0.004255 -0.002149 12 C 0.009475 0.000484 13 H -0.001979 -0.002989 14 H -0.016219 0.003613 15 H 0.005791 -0.000937 16 O -0.008082 0.004811 17 O 0.004481 -0.001029 18 H -0.002137 -0.001116 19 O 8.651140 -0.300787 20 O -0.300787 8.777951 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000202 -0.002537 0.000320 -0.000783 0.001572 0.000451 2 C -0.002537 0.014451 -0.003794 0.007016 0.036969 -0.002643 3 H 0.000320 -0.003794 0.003999 -0.002750 -0.010540 0.000902 4 H -0.000783 0.007016 -0.002750 0.003999 0.004365 -0.001254 5 C 0.001572 0.036969 -0.010540 0.004365 0.027393 -0.033919 6 H 0.000451 -0.002643 0.000902 -0.001254 -0.033919 -0.004044 7 C 0.000091 -0.026199 0.007864 -0.005890 0.038517 0.023367 8 H 0.000563 -0.011863 0.002547 -0.001479 -0.014811 0.010361 9 C -0.000010 -0.002495 -0.001281 -0.000287 -0.012828 0.001964 10 H -0.000021 -0.001215 0.000094 -0.000088 0.007804 0.001402 11 H 0.000072 -0.001290 0.001093 -0.000364 -0.008512 -0.000362 12 C -0.000024 -0.000833 0.000369 -0.000187 -0.006008 0.000454 13 H -0.000054 0.000187 0.000056 -0.000032 0.000118 -0.000075 14 H 0.000009 0.000162 0.000053 -0.000006 -0.001525 -0.000014 15 H -0.000038 -0.000424 -0.000133 0.000027 0.003499 0.000013 16 O 0.000076 -0.006069 0.001848 -0.001413 -0.008188 0.002441 17 O 0.000055 0.000197 -0.000042 -0.000198 -0.003384 0.000334 18 H 0.000010 -0.000812 0.000062 -0.000229 0.000546 0.000934 19 O -0.000112 -0.001557 0.000249 -0.000366 -0.030871 -0.000698 20 O 0.000348 0.003262 -0.000299 0.000401 0.019233 -0.005327 7 8 9 10 11 12 1 H 0.000091 0.000563 -0.000010 -0.000021 0.000072 -0.000024 2 C -0.026199 -0.011863 -0.002495 -0.001215 -0.001290 -0.000833 3 H 0.007864 0.002547 -0.001281 0.000094 0.001093 0.000369 4 H -0.005890 -0.001479 -0.000287 -0.000088 -0.000364 -0.000187 5 C 0.038517 -0.014811 -0.012828 0.007804 -0.008512 -0.006008 6 H 0.023367 0.010361 0.001964 0.001402 -0.000362 0.000454 7 C -0.042777 0.002792 -0.015330 -0.002171 0.000101 0.008468 8 H 0.002792 0.026314 -0.002392 -0.001732 0.003345 0.003528 9 C -0.015330 -0.002392 0.027137 0.000366 -0.002489 -0.010483 10 H -0.002171 -0.001732 0.000366 -0.007638 0.005913 0.000368 11 H 0.000101 0.003345 -0.002489 0.005913 -0.001591 0.000350 12 C 0.008468 0.003528 -0.010483 0.000368 0.000350 0.015000 13 H -0.003460 -0.000722 0.001978 0.000414 0.000070 -0.003399 14 H 0.002032 0.001776 -0.004938 0.001659 -0.000821 0.005263 15 H -0.006765 -0.001767 0.007968 -0.002900 0.000788 -0.010477 16 O -0.002776 0.002773 0.003376 -0.000333 0.001621 0.001465 17 O 0.000317 0.000357 0.000544 0.000050 0.000085 0.000108 18 H -0.001670 -0.000096 0.000549 -0.000043 0.000070 0.000016 19 O 0.020483 -0.017814 0.022340 -0.003943 0.002636 -0.006736 20 O -0.012208 0.005042 -0.005587 0.000477 -0.000344 0.000585 13 14 15 16 17 18 1 H -0.000054 0.000009 -0.000038 0.000076 0.000055 0.000010 2 C 0.000187 0.000162 -0.000424 -0.006069 0.000197 -0.000812 3 H 0.000056 0.000053 -0.000133 0.001848 -0.000042 0.000062 4 H -0.000032 -0.000006 0.000027 -0.001413 -0.000198 -0.000229 5 C 0.000118 -0.001525 0.003499 -0.008188 -0.003384 0.000546 6 H -0.000075 -0.000014 0.000013 0.002441 0.000334 0.000934 7 C -0.003460 0.002032 -0.006765 -0.002776 0.000317 -0.001670 8 H -0.000722 0.001776 -0.001767 0.002773 0.000357 -0.000096 9 C 0.001978 -0.004938 0.007968 0.003376 0.000544 0.000549 10 H 0.000414 0.001659 -0.002900 -0.000333 0.000050 -0.000043 11 H 0.000070 -0.000821 0.000788 0.001621 0.000085 0.000070 12 C -0.003399 0.005263 -0.010477 0.001465 0.000108 0.000016 13 H 0.000640 -0.002652 0.004360 -0.000168 -0.000003 0.000004 14 H -0.002652 0.002175 -0.002729 0.000156 -0.000004 -0.000004 15 H 0.004360 -0.002729 0.008604 -0.000432 -0.000002 0.000000 16 O -0.000168 0.000156 -0.000432 0.005274 0.000376 -0.000047 17 O -0.000003 -0.000004 -0.000002 0.000376 0.001116 0.000406 18 H 0.000004 -0.000004 0.000000 -0.000047 0.000406 0.000010 19 O 0.003931 -0.000615 0.001421 0.004711 0.000255 0.000872 20 O -0.000434 0.000794 -0.000555 -0.002141 -0.000378 -0.000242 19 20 1 H -0.000112 0.000348 2 C -0.001557 0.003262 3 H 0.000249 -0.000299 4 H -0.000366 0.000401 5 C -0.030871 0.019233 6 H -0.000698 -0.005327 7 C 0.020483 -0.012208 8 H -0.017814 0.005042 9 C 0.022340 -0.005587 10 H -0.003943 0.000477 11 H 0.002636 -0.000344 12 C -0.006736 0.000585 13 H 0.003931 -0.000434 14 H -0.000615 0.000794 15 H 0.001421 -0.000555 16 O 0.004711 -0.002141 17 O 0.000255 -0.000378 18 H 0.000872 -0.000242 19 O 0.455592 -0.161401 20 O -0.161401 0.863943 Mulliken charges and spin densities: 1 2 1 H 0.238062 -0.000216 2 C -1.099249 0.000514 3 H 0.310578 0.000617 4 H 0.264807 0.000482 5 C 0.501088 0.009431 6 H 0.311050 -0.005714 7 C 0.613312 -0.015212 8 H 0.345562 0.006723 9 C -0.443579 0.008103 10 H 0.189603 -0.001535 11 H 0.336907 0.000371 12 C -1.013720 -0.002176 13 H 0.253435 0.000760 14 H 0.289227 0.000772 15 H 0.248298 0.000460 16 O -0.487885 0.002550 17 O -0.340474 0.000190 18 H 0.172370 0.000335 19 O -0.283523 0.288376 20 O -0.405869 0.705168 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.285802 0.001397 5 C 0.812138 0.003717 7 C 0.958874 -0.008489 9 C 0.082931 0.006940 12 C -0.222759 -0.000184 16 O -0.487885 0.002550 17 O -0.168104 0.000525 19 O -0.283523 0.288376 20 O -0.405869 0.705168 Electronic spatial extent (au): = 1408.5948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0197 Y= -1.4825 Z= 0.8425 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0831 YY= -58.1678 ZZ= -53.2846 XY= -7.3816 XZ= -0.0660 YZ= -3.0434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0954 YY= -2.9893 ZZ= 1.8939 XY= -7.3816 XZ= -0.0660 YZ= -3.0434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4739 YYY= -2.3119 ZZZ= -5.9780 XYY= -12.6129 XXY= 14.0703 XXZ= -5.2227 XZZ= -5.2585 YZZ= 5.8915 YYZ= -6.4443 XYZ= 7.6624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.2578 YYYY= -497.4455 ZZZZ= -260.3269 XXXY= -26.1683 XXXZ= 24.7231 YYYX= -11.4275 YYYZ= -2.3410 ZZZX= 21.1540 ZZZY= -2.1644 XXYY= -238.4281 XXZZ= -202.5609 YYZZ= -123.1122 XXYZ= -17.9333 YYXZ= 7.0068 ZZXY= -8.5267 N-N= 5.032603084544D+02 E-N=-2.173380316088D+03 KE= 4.950160139891D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01894 -0.00676 -0.00632 2 C(13) -0.00094 -1.05708 -0.37719 -0.35260 3 H(1) 0.00014 0.62367 0.22254 0.20804 4 H(1) 0.00034 1.51671 0.54120 0.50592 5 C(13) 0.00348 3.91349 1.39643 1.30540 6 H(1) -0.00034 -1.53511 -0.54777 -0.51206 7 C(13) -0.01043 -11.72285 -4.18300 -3.91032 8 H(1) 0.00317 14.16822 5.05557 4.72601 9 C(13) 0.00002 0.02123 0.00757 0.00708 10 H(1) -0.00016 -0.71037 -0.25348 -0.23695 11 H(1) -0.00038 -1.71059 -0.61038 -0.57059 12 C(13) 0.00007 0.07640 0.02726 0.02548 13 H(1) 0.00008 0.35187 0.12556 0.11737 14 H(1) 0.00016 0.70422 0.25128 0.23490 15 H(1) 0.00000 -0.01966 -0.00702 -0.00656 16 O(17) -0.00004 0.02556 0.00912 0.00852 17 O(17) 0.00118 -0.71643 -0.25564 -0.23898 18 H(1) 0.00004 0.19118 0.06822 0.06377 19 O(17) 0.04012 -24.32224 -8.67878 -8.11302 20 O(17) 0.03946 -23.92299 -8.53632 -7.97985 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000699 0.000858 -0.000159 2 Atom 0.000132 0.001031 -0.001163 3 Atom -0.000783 0.002160 -0.001378 4 Atom 0.000746 0.000302 -0.001048 5 Atom 0.024435 -0.007680 -0.016756 6 Atom 0.008633 -0.000734 -0.007898 7 Atom -0.008097 0.016117 -0.008019 8 Atom -0.010442 0.011412 -0.000970 9 Atom -0.005772 0.009382 -0.003610 10 Atom -0.004235 0.005661 -0.001426 11 Atom -0.002409 0.004782 -0.002373 12 Atom -0.001395 0.004557 -0.003162 13 Atom -0.000170 0.002351 -0.002181 14 Atom 0.003271 0.000770 -0.004041 15 Atom -0.000394 0.001684 -0.001290 16 Atom 0.000783 0.006958 -0.007741 17 Atom 0.003032 -0.001590 -0.001442 18 Atom 0.002808 -0.001553 -0.001255 19 Atom 1.275858 -0.768165 -0.507693 20 Atom 2.386442 -1.460441 -0.926001 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001930 -0.001474 -0.002298 2 Atom 0.002709 -0.001635 -0.001398 3 Atom 0.001701 -0.000353 -0.000955 4 Atom 0.001922 -0.000787 -0.000794 5 Atom -0.000045 -0.008836 -0.000467 6 Atom 0.010292 -0.005782 -0.001406 7 Atom 0.005980 -0.004519 -0.005491 8 Atom -0.000651 -0.000716 -0.012543 9 Atom -0.000789 -0.000002 0.003815 10 Atom -0.000271 0.000031 0.005645 11 Atom 0.000081 0.000040 0.000351 12 Atom -0.004500 -0.000737 0.000042 13 Atom -0.003514 0.000746 -0.000875 14 Atom -0.006368 -0.002708 0.002305 15 Atom -0.002022 -0.000600 0.000963 16 Atom 0.009517 0.001486 0.000196 17 Atom 0.001076 0.002728 0.000062 18 Atom 0.001267 0.002000 0.000513 19 Atom -0.246823 0.836759 -0.139866 20 Atom -0.441247 1.482529 -0.190222 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.088 -0.388 -0.363 -0.5007 0.7175 0.4843 1 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.7323 0.0527 0.6790 Bcc 0.0040 2.116 0.755 0.706 0.4616 0.6945 -0.5518 Baa -0.0024 -0.324 -0.116 -0.108 0.7390 -0.3463 0.5778 2 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 -0.2734 0.6297 0.7271 Bcc 0.0042 0.560 0.200 0.187 0.6157 0.6953 -0.3707 Baa -0.0017 -0.886 -0.316 -0.295 -0.4724 0.4059 0.7824 3 H(1) Bbb -0.0015 -0.803 -0.287 -0.268 0.7841 -0.2120 0.5834 Bcc 0.0032 1.689 0.603 0.563 0.4026 0.8890 -0.2181 Baa -0.0015 -0.779 -0.278 -0.260 -0.4076 0.7055 0.5797 4 H(1) Bbb -0.0013 -0.706 -0.252 -0.236 0.5696 -0.2997 0.7653 Bcc 0.0028 1.486 0.530 0.496 0.7137 0.6422 -0.2797 Baa -0.0186 -2.495 -0.890 -0.832 0.2010 0.0427 0.9787 5 C(13) Bbb -0.0077 -1.028 -0.367 -0.343 -0.0100 0.9991 -0.0415 Bcc 0.0263 3.523 1.257 1.175 0.9795 0.0015 -0.2013 Baa -0.0104 -5.541 -1.977 -1.848 0.4405 -0.3493 0.8270 6 H(1) Bbb -0.0062 -3.294 -1.175 -1.099 -0.3445 0.7849 0.5150 Bcc 0.0166 8.834 3.152 2.947 0.8290 0.5117 -0.2254 Baa -0.0126 -1.689 -0.603 -0.563 0.7211 -0.0177 0.6926 7 C(13) Bbb -0.0065 -0.866 -0.309 -0.289 -0.6476 0.3378 0.6830 Bcc 0.0190 2.554 0.911 0.852 0.2461 0.9411 -0.2321 Baa -0.0109 -5.801 -2.070 -1.935 0.9112 0.2220 0.3471 8 H(1) Bbb -0.0083 -4.448 -1.587 -1.484 -0.4120 0.4788 0.7753 Bcc 0.0192 10.249 3.657 3.419 -0.0059 0.8494 -0.5277 Baa -0.0058 -0.784 -0.280 -0.262 0.9846 0.0888 -0.1507 9 C(13) Bbb -0.0046 -0.619 -0.221 -0.206 0.1684 -0.2504 0.9534 Bcc 0.0105 1.403 0.501 0.468 -0.0469 0.9641 0.2615 Baa -0.0046 -2.462 -0.878 -0.821 -0.3882 -0.4516 0.8033 10 H(1) Bbb -0.0042 -2.226 -0.794 -0.743 0.9214 -0.1741 0.3474 Bcc 0.0088 4.688 1.673 1.564 -0.0171 0.8751 0.4837 Baa -0.0024 -1.300 -0.464 -0.434 0.7997 0.0202 -0.6001 11 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.6003 -0.0461 0.7984 Bcc 0.0048 2.561 0.914 0.854 0.0116 0.9987 0.0490 Baa -0.0042 -0.564 -0.201 -0.188 0.7590 0.3875 0.5232 12 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 -0.4452 -0.2776 0.8513 Bcc 0.0070 0.938 0.335 0.313 -0.4751 0.8791 0.0382 Baa -0.0027 -1.429 -0.510 -0.477 0.8033 0.5070 -0.3125 13 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 0.1723 0.3045 0.9368 Bcc 0.0050 2.671 0.953 0.891 -0.5701 0.8064 -0.1573 Baa -0.0050 -2.660 -0.949 -0.887 0.1243 -0.2474 0.9609 14 H(1) Bbb -0.0045 -2.381 -0.849 -0.794 0.6542 0.7486 0.1080 Bcc 0.0094 5.041 1.799 1.681 0.7460 -0.6152 -0.2549 Baa -0.0016 -0.870 -0.310 -0.290 0.8622 0.4740 0.1788 15 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 -0.0319 -0.3015 0.9529 Bcc 0.0032 1.710 0.610 0.570 -0.5056 0.8273 0.2448 Baa -0.0083 0.603 0.215 0.201 -0.3832 0.2271 0.8953 16 O(17) Bbb -0.0056 0.405 0.145 0.135 0.7112 -0.5460 0.4429 Bcc 0.0139 -1.008 -0.360 -0.336 0.5894 0.8065 0.0477 Baa -0.0029 0.208 0.074 0.069 -0.4447 0.3319 0.8319 17 O(17) Bbb -0.0016 0.117 0.042 0.039 0.0020 0.9291 -0.3697 Bcc 0.0045 -0.325 -0.116 -0.108 0.8957 0.1628 0.4138 Baa -0.0021 -1.107 -0.395 -0.369 -0.3851 0.0277 0.9225 18 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.2116 0.9703 -0.1175 Bcc 0.0040 2.116 0.755 0.706 0.8983 0.2405 0.3678 Baa -0.8632 62.461 22.288 20.835 -0.2561 0.5272 0.8102 19 O(17) Bbb -0.7765 56.191 20.050 18.743 0.2875 0.8418 -0.4569 Bcc 1.6398 -118.651 -42.338 -39.578 0.9229 -0.1159 0.3672 Baa -1.5246 110.320 39.365 36.799 -0.1051 0.8427 0.5281 20 O(17) Bbb -1.4801 107.096 38.214 35.723 -0.3559 -0.5277 0.7712 Bcc 3.0047 -217.416 -77.579 -72.522 0.9286 -0.1069 0.3554 --------------------------------------------------------------------------------- 1\1\GINC-NODE370\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.018545 2634,-0.8982944947,2.4134635048\C,-1.3841241971,-1.0910647066,1.404681 701\H,-1.0497485088,-2.0793436507,1.090786948\H,-2.4714034796,-1.08951 38515,1.4285647599\C,-0.8951909108,-0.0148117931,0.4525129443\H,-1.230 5012707,0.9662395885,0.8004250746\C,0.6247583091,0.0379052051,0.351669 7679\H,1.0269457037,0.0818353285,1.3652739956\C,1.2775690354,-1.072790 5337,-0.4497104817\H,0.975640484,-0.9743124566,-1.4924174773\H,0.87188 68049,-2.0223051528,-0.099489803\C,2.7958527579,-1.0771888773,-0.32561 63509\H,3.1040284472,-1.209903817,0.7128011709\H,3.2240847186,-0.14285 97552,-0.6862702966\H,3.2261256917,-1.8903866459,-0.9084407885\O,-1.37 00214656,-0.2187279339,-0.8724156138\O,-2.7709017664,0.0244359204,-0.8 788793539\H,-2.8106013373,0.8773174312,-1.3241903713\O,1.0223673018,1. 2865418845,-0.2902667761\O,0.8299529456,2.3160053109,0.4788784462\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8625828\S2=0.754616\S2-1=0.\S2 A=0.750014\RMSD=2.904e-09\RMSF=1.494e-05\Dipole=0.0060514,-0.579203,0. 3385269\Quadrupole=0.8082571,-2.2707603,1.4625032,-5.4807598,0.0135727 ,-2.2405921\PG=C01 [X(C5H11O4)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 1 days 17 hours 47 minutes 49.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:02:37 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-rs-avtz-r02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.0185452634,-0.8982944947,2.4134635048 C,0,-1.3841241971,-1.0910647066,1.404681701 H,0,-1.0497485088,-2.0793436507,1.090786948 H,0,-2.4714034796,-1.0895138515,1.4285647599 C,0,-0.8951909108,-0.0148117931,0.4525129443 H,0,-1.2305012707,0.9662395885,0.8004250746 C,0,0.6247583091,0.0379052051,0.3516697679 H,0,1.0269457037,0.0818353285,1.3652739956 C,0,1.2775690354,-1.0727905337,-0.4497104817 H,0,0.975640484,-0.9743124566,-1.4924174773 H,0,0.8718868049,-2.0223051528,-0.099489803 C,0,2.7958527579,-1.0771888773,-0.3256163509 H,0,3.1040284472,-1.209903817,0.7128011709 H,0,3.2240847186,-0.1428597552,-0.6862702966 H,0,3.2261256917,-1.8903866459,-0.9084407885 O,0,-1.3700214656,-0.2187279339,-0.8724156138 O,0,-2.7709017664,0.0244359204,-0.8788793539 H,0,-2.8106013373,0.8773174312,-1.3241903713 O,0,1.0223673018,1.2865418845,-0.2902667761 O,0,0.8299529456,2.3160053109,0.4788784462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5179 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5242 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4221 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5172 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4592 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5234 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0913 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4218 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.963 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9098 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3421 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3084 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.3277 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3201 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5604 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.7397 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.7829 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.0367 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.2043 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8232 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.0379 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9047 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.0202 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.2946 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.1897 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 105.8857 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.0702 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.6597 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.9245 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.825 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4325 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.7484 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0083 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0587 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.2472 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6295 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9606 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8695 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9372 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 107.9794 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1975 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.1598 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.027 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.4156 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.0281 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -179.05 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.6074 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 59.9489 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.1552 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.4022 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.8459 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -50.8076 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 74.6723 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -165.5081 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 70.0921 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -164.4281 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -44.6084 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -173.7754 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -48.2956 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 71.524 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 69.4794 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -52.0497 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -167.0825 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 65.7146 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -49.3123 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -171.0681 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -170.4944 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 74.4787 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -47.2771 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -55.8376 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -170.8645 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 67.3797 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 71.0362 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -44.9589 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -163.1929 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.8935 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.3876 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.6486 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.0575 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.6614 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.3024 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.678 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.0409 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.0771 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 106.0301 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 -1.018545 -0.898294 2.413464 2 6 0 -1.384124 -1.091065 1.404682 3 1 0 -1.049749 -2.079344 1.090787 4 1 0 -2.471403 -1.089514 1.428565 5 6 0 -0.895191 -0.014812 0.452513 6 1 0 -1.230501 0.966240 0.800425 7 6 0 0.624758 0.037905 0.351670 8 1 0 1.026946 0.081835 1.365274 9 6 0 1.277569 -1.072791 -0.449710 10 1 0 0.975640 -0.974312 -1.492417 11 1 0 0.871887 -2.022305 -0.099490 12 6 0 2.795853 -1.077189 -0.325616 13 1 0 3.104028 -1.209904 0.712801 14 1 0 3.224085 -0.142860 -0.686270 15 1 0 3.226126 -1.890387 -0.908441 16 8 0 -1.370021 -0.218728 -0.872416 17 8 0 -2.770902 0.024436 -0.878879 18 1 0 -2.810601 0.877317 -1.324190 19 8 0 1.022367 1.286542 -0.290267 20 8 0 0.829953 2.316005 0.478878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090160 0.000000 3 H 1.773506 1.089510 0.000000 4 H 1.765612 1.087543 1.764925 0.000000 5 C 2.154318 1.517894 2.166466 2.142920 0.000000 6 H 2.474531 2.149704 3.064728 2.482039 1.093589 7 C 2.797840 2.533578 2.798752 3.466554 1.524203 8 H 2.498677 2.681512 3.009767 3.689785 2.130043 9 C 3.674283 3.244028 2.966933 4.193208 2.579576 10 H 4.386167 3.738356 3.463559 4.519681 2.864159 11 H 3.339471 2.866937 2.261127 3.792445 2.730806 12 C 4.699382 4.523973 4.218905 5.551693 3.918920 13 H 4.470455 4.542723 4.260594 5.622477 4.182075 14 H 5.308384 5.148472 5.017325 6.148761 4.275705 15 H 5.480559 5.219565 4.723951 6.210059 4.728131 16 O 3.373774 2.438512 2.723716 2.695519 1.422140 17 O 3.842097 2.895193 3.356761 2.579706 2.300530 18 H 4.509359 3.654601 4.204113 3.400168 2.760682 19 O 4.031004 3.783790 4.186903 4.561410 2.433572 20 O 4.182259 4.167418 4.819419 4.837191 2.899918 6 7 8 9 10 6 H 0.000000 7 C 2.122540 0.000000 8 H 2.489436 1.091365 0.000000 9 C 3.465674 1.517240 2.165673 0.000000 10 H 3.726920 2.132689 3.047045 1.089998 0.000000 11 H 3.763148 2.123460 2.568459 1.090326 1.746225 12 C 4.653504 2.532943 2.707670 1.523353 2.164528 13 H 4.850920 2.798968 2.531518 2.169375 3.073846 14 H 4.825319 2.804727 3.014422 2.170174 2.529168 15 H 5.562559 3.474665 3.727711 2.162353 2.498981 16 O 2.054753 2.354441 3.292878 2.813865 2.541149 17 O 2.465744 3.611778 4.411708 4.216421 3.925622 18 H 2.649267 3.913415 4.753186 4.613109 4.218111 19 O 2.523414 1.459201 2.047475 2.378445 2.561018 20 O 2.484096 2.290857 2.411642 3.542114 3.838414 11 12 13 14 15 11 H 0.000000 12 C 2.155464 0.000000 13 H 2.510432 1.091282 0.000000 14 H 3.067485 1.089231 1.763632 0.000000 15 H 2.492839 1.089087 1.762495 1.761594 0.000000 16 O 2.979338 4.288409 4.848965 4.598502 4.890839 17 O 4.250471 5.701617 6.210624 6.000412 6.295376 18 H 4.844422 6.020762 6.594594 6.153466 6.653954 19 O 3.317757 2.955287 3.401720 2.654725 3.915554 20 O 4.376895 4.003216 4.202163 3.624287 5.035874 16 17 18 19 20 16 O 0.000000 17 O 1.421842 0.000000 18 H 1.865660 0.962956 0.000000 19 O 2.885872 4.040825 3.991004 0.000000 20 O 3.618115 4.478945 4.309816 1.299385 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 -1.008795 -0.922398 2.414848 2 6 0 -1.378418 -1.103143 1.405314 3 1 0 -1.044796 -2.087344 1.078087 4 1 0 -2.465590 -1.102531 1.433682 5 6 0 -0.893998 -0.015134 0.464263 6 1 0 -1.228410 0.961427 0.825420 7 6 0 0.625494 0.039709 0.357821 8 1 0 1.031827 0.071588 1.370222 9 6 0 1.275608 -1.060800 -0.459644 10 1 0 0.969336 -0.949869 -1.499830 11 1 0 0.871891 -2.014733 -0.119298 12 6 0 2.794392 -1.065796 -0.341853 13 1 0 3.106913 -1.210905 0.693604 14 1 0 3.220625 -0.126907 -0.692908 15 1 0 3.222707 -1.871611 -0.936258 16 8 0 -1.374167 -0.203257 -0.861078 17 8 0 -2.775195 0.039130 -0.858835 18 1 0 -2.817194 0.897324 -1.293605 19 8 0 1.019774 1.296273 -0.270557 20 8 0 0.829964 2.316222 0.511798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0187870 1.0960070 0.9095261 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 503.2720378779 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 = 503.2603084544 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-r02.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) = -497.862582785 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 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 0.92142639D+02 **** Warning!!: The largest beta MO coefficient is 0.92989046D+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= 6.24D+01 1.47D+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= 7.26D+00 2.77D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.37D-01 1.35D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-02 1.62D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-04 9.53D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-06 9.18D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-08 9.18D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-12 7.58D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.11D-14 8.14D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 83.54 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 -- -19.37539 -19.32449 -19.32109 -19.31846 -10.36202 Alpha occ. eigenvalues -- -10.35584 -10.29959 -10.28686 -10.28305 -1.31154 Alpha occ. eigenvalues -- -1.24691 -1.03661 -0.98845 -0.88828 -0.86364 Alpha occ. eigenvalues -- -0.78913 -0.73165 -0.69270 -0.63414 -0.62510 Alpha occ. eigenvalues -- -0.61155 -0.59225 -0.57526 -0.55464 -0.53089 Alpha occ. eigenvalues -- -0.50852 -0.50417 -0.49355 -0.48533 -0.47197 Alpha occ. eigenvalues -- -0.45053 -0.43770 -0.42709 -0.39678 -0.37079 Alpha occ. eigenvalues -- -0.36618 -0.36507 Alpha virt. eigenvalues -- 0.02978 0.03368 0.03793 0.04236 0.05374 Alpha virt. eigenvalues -- 0.05555 0.05690 0.06315 0.07165 0.07634 Alpha virt. eigenvalues -- 0.08426 0.09786 0.10427 0.10720 0.11069 Alpha virt. eigenvalues -- 0.11427 0.11807 0.12062 0.12550 0.13609 Alpha virt. eigenvalues -- 0.14001 0.14297 0.14576 0.14915 0.15473 Alpha virt. eigenvalues -- 0.15730 0.16310 0.16522 0.16993 0.17338 Alpha virt. eigenvalues -- 0.18519 0.18918 0.19630 0.20320 0.20826 Alpha virt. eigenvalues -- 0.21218 0.21651 0.21923 0.22742 0.23302 Alpha virt. eigenvalues -- 0.23493 0.24167 0.24760 0.24997 0.25227 Alpha virt. eigenvalues -- 0.26024 0.26572 0.27166 0.27473 0.27846 Alpha virt. eigenvalues -- 0.28207 0.29009 0.29276 0.29964 0.30792 Alpha virt. eigenvalues -- 0.31268 0.31784 0.32175 0.32796 0.33637 Alpha virt. eigenvalues -- 0.34087 0.34665 0.34793 0.34982 0.35880 Alpha virt. eigenvalues -- 0.36475 0.36591 0.37460 0.37707 0.38266 Alpha virt. eigenvalues -- 0.38570 0.39114 0.39687 0.39829 0.40177 Alpha virt. eigenvalues -- 0.40912 0.41412 0.41659 0.42051 0.42223 Alpha virt. eigenvalues -- 0.42323 0.43395 0.43640 0.44225 0.44601 Alpha virt. eigenvalues -- 0.44972 0.45573 0.46083 0.46421 0.46988 Alpha virt. eigenvalues -- 0.47690 0.47960 0.48242 0.48666 0.50293 Alpha virt. eigenvalues -- 0.50464 0.51097 0.51586 0.52079 0.52585 Alpha virt. eigenvalues -- 0.53347 0.53901 0.54562 0.54922 0.55723 Alpha virt. eigenvalues -- 0.56016 0.56655 0.57184 0.57866 0.58070 Alpha virt. eigenvalues -- 0.58982 0.59722 0.60766 0.62108 0.62355 Alpha virt. eigenvalues -- 0.62517 0.62868 0.63096 0.64950 0.65505 Alpha virt. eigenvalues -- 0.66718 0.67263 0.68103 0.68880 0.69736 Alpha virt. eigenvalues -- 0.70646 0.71171 0.71867 0.72245 0.73673 Alpha virt. eigenvalues -- 0.73898 0.74544 0.75309 0.76187 0.76449 Alpha virt. eigenvalues -- 0.77379 0.78552 0.78669 0.79244 0.79824 Alpha virt. eigenvalues -- 0.80441 0.81418 0.81986 0.82557 0.83045 Alpha virt. eigenvalues -- 0.83252 0.84043 0.84355 0.85062 0.85640 Alpha virt. eigenvalues -- 0.86141 0.86399 0.87101 0.87419 0.88119 Alpha virt. eigenvalues -- 0.89275 0.90519 0.91001 0.91244 0.91290 Alpha virt. eigenvalues -- 0.92306 0.93037 0.93667 0.94236 0.94770 Alpha virt. eigenvalues -- 0.95726 0.96222 0.97372 0.97443 0.98562 Alpha virt. eigenvalues -- 0.98727 0.99656 0.99805 1.00395 1.01086 Alpha virt. eigenvalues -- 1.01794 1.02310 1.02575 1.03808 1.04261 Alpha virt. eigenvalues -- 1.04810 1.05682 1.05855 1.06709 1.07289 Alpha virt. eigenvalues -- 1.07470 1.08588 1.09146 1.09590 1.11026 Alpha virt. eigenvalues -- 1.11262 1.12441 1.12685 1.13394 1.14210 Alpha virt. eigenvalues -- 1.15151 1.15753 1.16167 1.16957 1.17702 Alpha virt. eigenvalues -- 1.18868 1.19111 1.20454 1.21346 1.21679 Alpha virt. eigenvalues -- 1.22805 1.23699 1.24082 1.24683 1.26415 Alpha virt. eigenvalues -- 1.26724 1.27444 1.28544 1.29059 1.29219 Alpha virt. eigenvalues -- 1.30022 1.30436 1.31775 1.32915 1.33619 Alpha virt. eigenvalues -- 1.35001 1.35775 1.36321 1.37212 1.38463 Alpha virt. eigenvalues -- 1.38684 1.39745 1.40467 1.40894 1.42408 Alpha virt. eigenvalues -- 1.43625 1.43961 1.45468 1.45688 1.46989 Alpha virt. eigenvalues -- 1.47442 1.48138 1.48421 1.49300 1.50116 Alpha virt. eigenvalues -- 1.50952 1.51869 1.52545 1.52652 1.52924 Alpha virt. eigenvalues -- 1.53902 1.54380 1.54744 1.55745 1.56846 Alpha virt. eigenvalues -- 1.57888 1.58606 1.58995 1.59500 1.60638 Alpha virt. eigenvalues -- 1.61014 1.61633 1.62120 1.63603 1.64568 Alpha virt. eigenvalues -- 1.64665 1.65585 1.66058 1.66641 1.67665 Alpha virt. eigenvalues -- 1.68243 1.68848 1.70028 1.71836 1.72615 Alpha virt. eigenvalues -- 1.74463 1.74728 1.75821 1.76326 1.77144 Alpha virt. eigenvalues -- 1.77832 1.78333 1.78870 1.79321 1.80873 Alpha virt. eigenvalues -- 1.81651 1.82252 1.83101 1.83764 1.84396 Alpha virt. eigenvalues -- 1.85288 1.87065 1.87389 1.88844 1.89314 Alpha virt. eigenvalues -- 1.90528 1.90803 1.92496 1.94133 1.94840 Alpha virt. eigenvalues -- 1.96458 1.97462 1.98097 1.99876 2.00743 Alpha virt. eigenvalues -- 2.01624 2.03193 2.04449 2.04852 2.06220 Alpha virt. eigenvalues -- 2.08046 2.08608 2.09579 2.10552 2.11246 Alpha virt. eigenvalues -- 2.12055 2.12161 2.12927 2.14466 2.14738 Alpha virt. eigenvalues -- 2.15774 2.16501 2.16807 2.18400 2.19008 Alpha virt. eigenvalues -- 2.20396 2.21110 2.22070 2.23530 2.24208 Alpha virt. eigenvalues -- 2.25209 2.25747 2.26910 2.28263 2.30159 Alpha virt. eigenvalues -- 2.31512 2.32200 2.33458 2.33872 2.34456 Alpha virt. eigenvalues -- 2.35697 2.38575 2.39549 2.40050 2.42116 Alpha virt. eigenvalues -- 2.43972 2.45095 2.45472 2.47125 2.48040 Alpha virt. eigenvalues -- 2.49315 2.51536 2.53395 2.55670 2.56588 Alpha virt. eigenvalues -- 2.57591 2.58281 2.60306 2.62796 2.64771 Alpha virt. eigenvalues -- 2.66836 2.69054 2.69753 2.70768 2.71781 Alpha virt. eigenvalues -- 2.73157 2.75204 2.75842 2.78107 2.80911 Alpha virt. eigenvalues -- 2.84409 2.84802 2.87117 2.87650 2.89405 Alpha virt. eigenvalues -- 2.91118 2.91548 2.94996 2.97081 2.98446 Alpha virt. eigenvalues -- 2.99904 3.02003 3.03922 3.06482 3.06895 Alpha virt. eigenvalues -- 3.11517 3.12201 3.14308 3.18658 3.20414 Alpha virt. eigenvalues -- 3.22133 3.23122 3.23924 3.25241 3.28768 Alpha virt. eigenvalues -- 3.29218 3.30203 3.32856 3.35805 3.36741 Alpha virt. eigenvalues -- 3.37801 3.38228 3.40536 3.41233 3.43264 Alpha virt. eigenvalues -- 3.43943 3.45269 3.46815 3.47729 3.48619 Alpha virt. eigenvalues -- 3.49740 3.51596 3.52291 3.53619 3.53836 Alpha virt. eigenvalues -- 3.55277 3.56602 3.58310 3.59423 3.60390 Alpha virt. eigenvalues -- 3.60966 3.62563 3.63451 3.65989 3.68218 Alpha virt. eigenvalues -- 3.68882 3.69815 3.70148 3.72023 3.73026 Alpha virt. eigenvalues -- 3.74096 3.75215 3.76427 3.78372 3.79165 Alpha virt. eigenvalues -- 3.80510 3.81380 3.82039 3.83482 3.85650 Alpha virt. eigenvalues -- 3.86932 3.88270 3.90469 3.92578 3.94784 Alpha virt. eigenvalues -- 3.96358 3.97599 3.98117 4.00562 4.01879 Alpha virt. eigenvalues -- 4.02681 4.03675 4.04290 4.05498 4.06883 Alpha virt. eigenvalues -- 4.08512 4.10325 4.10802 4.11132 4.12488 Alpha virt. eigenvalues -- 4.14114 4.15096 4.15666 4.18410 4.18971 Alpha virt. eigenvalues -- 4.19937 4.20815 4.21632 4.24273 4.26618 Alpha virt. eigenvalues -- 4.27737 4.28758 4.31042 4.32053 4.34564 Alpha virt. eigenvalues -- 4.35864 4.37945 4.39963 4.42129 4.43433 Alpha virt. eigenvalues -- 4.45814 4.46287 4.46772 4.47118 4.48625 Alpha virt. eigenvalues -- 4.50296 4.54344 4.55033 4.55524 4.56866 Alpha virt. eigenvalues -- 4.58934 4.59160 4.60281 4.62480 4.62790 Alpha virt. eigenvalues -- 4.63587 4.65589 4.67777 4.68941 4.70110 Alpha virt. eigenvalues -- 4.72767 4.73807 4.75967 4.76554 4.80338 Alpha virt. eigenvalues -- 4.81082 4.81265 4.84379 4.85126 4.89514 Alpha virt. eigenvalues -- 4.91679 4.93697 4.96132 4.96871 4.98562 Alpha virt. eigenvalues -- 4.99588 4.99994 5.01793 5.05077 5.05458 Alpha virt. eigenvalues -- 5.07122 5.08567 5.09492 5.10872 5.12577 Alpha virt. eigenvalues -- 5.14170 5.16075 5.16677 5.18923 5.19745 Alpha virt. eigenvalues -- 5.20711 5.21533 5.23584 5.24341 5.25695 Alpha virt. eigenvalues -- 5.26307 5.28454 5.30917 5.34782 5.37522 Alpha virt. eigenvalues -- 5.39404 5.42049 5.43151 5.43963 5.46490 Alpha virt. eigenvalues -- 5.52002 5.53412 5.55162 5.56695 5.58705 Alpha virt. eigenvalues -- 5.61080 5.63536 5.66257 5.69492 5.72555 Alpha virt. eigenvalues -- 5.73649 5.77289 5.83056 5.86992 5.89671 Alpha virt. eigenvalues -- 5.90880 5.92295 5.95650 5.97540 5.98866 Alpha virt. eigenvalues -- 6.00266 6.02559 6.05208 6.07561 6.09557 Alpha virt. eigenvalues -- 6.15061 6.21035 6.23011 6.24609 6.27246 Alpha virt. eigenvalues -- 6.30320 6.33833 6.38744 6.41121 6.43427 Alpha virt. eigenvalues -- 6.45737 6.48194 6.49940 6.50820 6.52477 Alpha virt. eigenvalues -- 6.57291 6.57397 6.59959 6.62070 6.66180 Alpha virt. eigenvalues -- 6.67355 6.67864 6.69151 6.72639 6.76582 Alpha virt. eigenvalues -- 6.78348 6.79430 6.81800 6.90423 6.91138 Alpha virt. eigenvalues -- 6.94029 6.94886 6.99958 7.01476 7.03727 Alpha virt. eigenvalues -- 7.07179 7.10099 7.15391 7.18224 7.19823 Alpha virt. eigenvalues -- 7.22473 7.26502 7.27570 7.32813 7.36158 Alpha virt. eigenvalues -- 7.40189 7.45767 7.48714 7.64636 7.74654 Alpha virt. eigenvalues -- 7.79908 7.84272 7.97992 8.22374 8.34476 Alpha virt. eigenvalues -- 8.37304 13.54484 15.05593 15.39388 15.51469 Alpha virt. eigenvalues -- 17.37248 17.47876 18.05586 18.20047 18.93268 Beta occ. eigenvalues -- -19.36642 -19.32107 -19.31844 -19.30775 -10.36238 Beta occ. eigenvalues -- -10.35556 -10.29957 -10.28688 -10.28304 -1.28328 Beta occ. eigenvalues -- -1.24667 -1.03431 -0.96456 -0.87531 -0.86330 Beta occ. eigenvalues -- -0.78301 -0.73107 -0.68796 -0.63063 -0.61449 Beta occ. eigenvalues -- -0.59645 -0.57800 -0.56728 -0.53647 -0.51848 Beta occ. eigenvalues -- -0.50840 -0.49812 -0.48555 -0.47493 -0.46786 Beta occ. eigenvalues -- -0.44413 -0.43689 -0.41992 -0.39598 -0.36641 Beta occ. eigenvalues -- -0.35080 Beta virt. eigenvalues -- -0.03464 0.02990 0.03389 0.03809 0.04277 Beta virt. eigenvalues -- 0.05372 0.05568 0.05723 0.06368 0.07206 Beta virt. eigenvalues -- 0.07737 0.08451 0.09808 0.10434 0.10761 Beta virt. eigenvalues -- 0.11103 0.11453 0.11829 0.12103 0.12586 Beta virt. eigenvalues -- 0.13650 0.14131 0.14438 0.14695 0.14995 Beta virt. eigenvalues -- 0.15507 0.15770 0.16380 0.16588 0.17006 Beta virt. eigenvalues -- 0.17384 0.18661 0.19090 0.19707 0.20365 Beta virt. eigenvalues -- 0.20902 0.21291 0.21801 0.22079 0.22869 Beta virt. eigenvalues -- 0.23439 0.23965 0.24426 0.24898 0.25105 Beta virt. eigenvalues -- 0.25326 0.26070 0.26606 0.27222 0.27586 Beta virt. eigenvalues -- 0.27956 0.28473 0.29251 0.29364 0.30048 Beta virt. eigenvalues -- 0.30870 0.31305 0.31940 0.32225 0.32817 Beta virt. eigenvalues -- 0.33688 0.34128 0.34684 0.34841 0.35019 Beta virt. eigenvalues -- 0.35911 0.36505 0.36650 0.37511 0.37770 Beta virt. eigenvalues -- 0.38295 0.38608 0.39144 0.39734 0.39833 Beta virt. eigenvalues -- 0.40229 0.40912 0.41466 0.41687 0.42109 Beta virt. eigenvalues -- 0.42258 0.42356 0.43445 0.43683 0.44290 Beta virt. eigenvalues -- 0.44623 0.45035 0.45618 0.46134 0.46451 Beta virt. eigenvalues -- 0.46996 0.47750 0.48013 0.48284 0.48678 Beta virt. eigenvalues -- 0.50323 0.50505 0.51131 0.51625 0.52088 Beta virt. eigenvalues -- 0.52619 0.53363 0.53909 0.54606 0.54939 Beta virt. eigenvalues -- 0.55750 0.56039 0.56770 0.57249 0.57914 Beta virt. eigenvalues -- 0.58104 0.59013 0.59747 0.60813 0.62176 Beta virt. eigenvalues -- 0.62382 0.62703 0.62883 0.63141 0.65014 Beta virt. eigenvalues -- 0.65551 0.66740 0.67334 0.68176 0.68914 Beta virt. eigenvalues -- 0.69796 0.70672 0.71195 0.72025 0.72297 Beta virt. eigenvalues -- 0.73721 0.73960 0.74628 0.75404 0.76338 Beta virt. eigenvalues -- 0.76477 0.77435 0.78591 0.78744 0.79275 Beta virt. eigenvalues -- 0.79889 0.80503 0.81465 0.82307 0.82745 Beta virt. eigenvalues -- 0.83168 0.83410 0.84174 0.84529 0.85179 Beta virt. eigenvalues -- 0.85699 0.86248 0.86455 0.87163 0.87442 Beta virt. eigenvalues -- 0.88163 0.89402 0.90623 0.91044 0.91272 Beta virt. eigenvalues -- 0.91367 0.92416 0.93161 0.93734 0.94328 Beta virt. eigenvalues -- 0.94808 0.95770 0.96284 0.97396 0.97579 Beta virt. eigenvalues -- 0.98591 0.98790 0.99720 0.99895 1.00496 Beta virt. eigenvalues -- 1.01146 1.01906 1.02423 1.02629 1.03945 Beta virt. eigenvalues -- 1.04347 1.04948 1.05739 1.06006 1.06778 Beta virt. eigenvalues -- 1.07400 1.07519 1.08648 1.09186 1.09637 Beta virt. eigenvalues -- 1.11158 1.11384 1.12474 1.12718 1.13401 Beta virt. eigenvalues -- 1.14262 1.15183 1.15814 1.16239 1.17017 Beta virt. eigenvalues -- 1.17715 1.18878 1.19170 1.20523 1.21371 Beta virt. eigenvalues -- 1.21726 1.22837 1.23747 1.24122 1.24717 Beta virt. eigenvalues -- 1.26448 1.26744 1.27552 1.28569 1.29094 Beta virt. eigenvalues -- 1.29345 1.30060 1.30524 1.31830 1.32955 Beta virt. eigenvalues -- 1.33667 1.35030 1.35839 1.36516 1.37263 Beta virt. eigenvalues -- 1.38555 1.38723 1.39785 1.40586 1.40943 Beta virt. eigenvalues -- 1.42559 1.43828 1.44043 1.45625 1.45846 Beta virt. eigenvalues -- 1.47034 1.47512 1.48184 1.48534 1.49397 Beta virt. eigenvalues -- 1.50174 1.51229 1.51933 1.52597 1.52690 Beta virt. eigenvalues -- 1.52962 1.53953 1.54644 1.54894 1.55789 Beta virt. eigenvalues -- 1.56887 1.57931 1.58658 1.59145 1.59600 Beta virt. eigenvalues -- 1.60689 1.61052 1.61707 1.62162 1.63633 Beta virt. eigenvalues -- 1.64617 1.64699 1.65673 1.66085 1.66724 Beta virt. eigenvalues -- 1.67698 1.68317 1.68896 1.70113 1.71884 Beta virt. eigenvalues -- 1.72696 1.74540 1.74802 1.75925 1.76381 Beta virt. eigenvalues -- 1.77261 1.77929 1.78378 1.78926 1.79372 Beta virt. eigenvalues -- 1.80976 1.81811 1.82307 1.83182 1.83837 Beta virt. eigenvalues -- 1.84479 1.85323 1.87172 1.87519 1.88896 Beta virt. eigenvalues -- 1.89470 1.90652 1.90906 1.92615 1.94241 Beta virt. eigenvalues -- 1.94924 1.96632 1.97552 1.98195 1.99977 Beta virt. eigenvalues -- 2.00999 2.01819 2.03349 2.04614 2.04944 Beta virt. eigenvalues -- 2.06394 2.08160 2.08848 2.09908 2.10623 Beta virt. eigenvalues -- 2.11420 2.12250 2.12645 2.13495 2.14697 Beta virt. eigenvalues -- 2.15035 2.15990 2.16710 2.17903 2.18495 Beta virt. eigenvalues -- 2.19221 2.20962 2.21678 2.22461 2.23636 Beta virt. eigenvalues -- 2.24709 2.25530 2.25953 2.27087 2.28626 Beta virt. eigenvalues -- 2.30465 2.31953 2.32419 2.33753 2.34115 Beta virt. eigenvalues -- 2.34775 2.35919 2.38744 2.39682 2.40633 Beta virt. eigenvalues -- 2.42230 2.44266 2.45183 2.45598 2.47587 Beta virt. eigenvalues -- 2.48308 2.49489 2.51740 2.53664 2.55945 Beta virt. eigenvalues -- 2.56835 2.57726 2.58611 2.60719 2.63080 Beta virt. eigenvalues -- 2.64858 2.67017 2.69306 2.69919 2.70925 Beta virt. eigenvalues -- 2.71933 2.73515 2.75381 2.76101 2.78473 Beta virt. eigenvalues -- 2.81079 2.84500 2.85050 2.87461 2.87950 Beta virt. eigenvalues -- 2.89665 2.91257 2.91743 2.95240 2.97232 Beta virt. eigenvalues -- 2.98637 3.00170 3.02320 3.04453 3.06593 Beta virt. eigenvalues -- 3.06964 3.11748 3.12514 3.14458 3.18759 Beta virt. eigenvalues -- 3.20485 3.22232 3.23375 3.24079 3.25471 Beta virt. eigenvalues -- 3.29267 3.29620 3.30337 3.32928 3.35901 Beta virt. eigenvalues -- 3.36913 3.37933 3.38466 3.40782 3.41573 Beta virt. eigenvalues -- 3.43391 3.44118 3.45434 3.46903 3.47771 Beta virt. eigenvalues -- 3.48664 3.49804 3.51814 3.52460 3.53662 Beta virt. eigenvalues -- 3.53909 3.55356 3.56669 3.58361 3.59608 Beta virt. eigenvalues -- 3.60457 3.61062 3.62626 3.63582 3.66062 Beta virt. eigenvalues -- 3.68291 3.68925 3.69850 3.70167 3.72076 Beta virt. eigenvalues -- 3.73033 3.74129 3.75250 3.76471 3.78474 Beta virt. eigenvalues -- 3.79240 3.80548 3.81409 3.82116 3.83507 Beta virt. eigenvalues -- 3.85686 3.86987 3.88349 3.90522 3.92621 Beta virt. eigenvalues -- 3.94860 3.96483 3.97681 3.98172 4.00618 Beta virt. eigenvalues -- 4.01913 4.02740 4.03732 4.04350 4.05549 Beta virt. eigenvalues -- 4.06939 4.08538 4.10430 4.10845 4.11214 Beta virt. eigenvalues -- 4.12596 4.14252 4.15404 4.15723 4.18535 Beta virt. eigenvalues -- 4.19040 4.20068 4.20952 4.21706 4.24403 Beta virt. eigenvalues -- 4.26701 4.27967 4.28923 4.31212 4.32323 Beta virt. eigenvalues -- 4.34734 4.36347 4.38076 4.40360 4.42167 Beta virt. eigenvalues -- 4.43713 4.45917 4.46419 4.47044 4.47253 Beta virt. eigenvalues -- 4.48963 4.50388 4.54525 4.55348 4.56724 Beta virt. eigenvalues -- 4.57172 4.58989 4.59279 4.60321 4.62648 Beta virt. eigenvalues -- 4.62840 4.63759 4.65848 4.68651 4.69129 Beta virt. eigenvalues -- 4.70372 4.73118 4.73995 4.76112 4.77030 Beta virt. eigenvalues -- 4.80409 4.81249 4.81591 4.84597 4.85226 Beta virt. eigenvalues -- 4.89569 4.92094 4.93807 4.96361 4.96935 Beta virt. eigenvalues -- 4.98625 4.99616 5.00668 5.01911 5.05139 Beta virt. eigenvalues -- 5.05549 5.07182 5.08697 5.09558 5.10916 Beta virt. eigenvalues -- 5.12624 5.14227 5.16148 5.16718 5.18992 Beta virt. eigenvalues -- 5.19763 5.20741 5.21586 5.23630 5.24377 Beta virt. eigenvalues -- 5.25820 5.26344 5.28505 5.31063 5.34870 Beta virt. eigenvalues -- 5.37573 5.39450 5.42116 5.43216 5.44000 Beta virt. eigenvalues -- 5.46548 5.52034 5.53478 5.55242 5.56740 Beta virt. eigenvalues -- 5.58801 5.61128 5.63590 5.66364 5.69720 Beta virt. eigenvalues -- 5.72630 5.73777 5.77463 5.83842 5.87072 Beta virt. eigenvalues -- 5.89848 5.91788 5.92525 5.96552 5.97745 Beta virt. eigenvalues -- 5.99005 6.00589 6.03530 6.05370 6.08200 Beta virt. eigenvalues -- 6.09780 6.15311 6.22406 6.25437 6.26650 Beta virt. eigenvalues -- 6.29919 6.31258 6.34537 6.39790 6.41438 Beta virt. eigenvalues -- 6.43604 6.46502 6.49050 6.50759 6.51170 Beta virt. eigenvalues -- 6.55054 6.57419 6.57636 6.60129 6.63868 Beta virt. eigenvalues -- 6.66429 6.68092 6.68875 6.69868 6.74338 Beta virt. eigenvalues -- 6.76889 6.80501 6.84281 6.85150 6.90547 Beta virt. eigenvalues -- 6.92103 6.94779 6.95482 7.01103 7.03971 Beta virt. eigenvalues -- 7.05208 7.08439 7.10376 7.16265 7.20491 Beta virt. eigenvalues -- 7.21633 7.23329 7.27447 7.28419 7.34844 Beta virt. eigenvalues -- 7.36583 7.41256 7.46672 7.50872 7.64734 Beta virt. eigenvalues -- 7.74701 7.80144 7.85105 7.99182 8.22406 Beta virt. eigenvalues -- 8.35459 8.37330 13.57317 15.05714 15.40336 Beta virt. eigenvalues -- 15.51809 17.37252 17.47892 18.05597 18.20051 Beta virt. eigenvalues -- 18.93276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387647 0.403367 -0.022171 -0.010931 -0.003241 0.006456 2 C 0.403367 6.230614 0.342563 0.448736 -0.331484 -0.150347 3 H -0.022171 0.342563 0.417507 -0.010006 0.011922 -0.001799 4 H -0.010931 0.448736 -0.010006 0.380123 -0.042959 -0.028816 5 C -0.003241 -0.331484 0.011922 -0.042959 6.441382 0.512886 6 H 0.006456 -0.150347 -0.001799 -0.028816 0.512886 0.571770 7 C 0.007762 0.111599 -0.051547 0.012431 -0.442227 -0.171369 8 H -0.010559 0.000211 -0.001583 0.006814 -0.229833 -0.032387 9 C 0.002034 -0.055060 -0.014414 -0.004688 0.009305 0.024014 10 H -0.000161 0.002651 -0.001424 0.001149 -0.086647 -0.005325 11 H 0.001377 -0.007339 0.003660 -0.003620 0.022564 0.005826 12 C 0.002804 0.006093 -0.001166 -0.002613 -0.069828 0.008545 13 H 0.000329 -0.002473 -0.000268 -0.000288 0.011562 0.000733 14 H 0.000007 0.000166 -0.000150 -0.000064 0.004396 0.000910 15 H 0.000061 0.000403 0.000212 -0.000107 -0.000680 0.000112 16 O -0.003352 0.094988 0.010368 0.011683 -0.238669 -0.043977 17 O 0.005311 0.016242 -0.000450 -0.019999 -0.151727 -0.011450 18 H -0.001080 -0.006277 0.000527 -0.000780 -0.014354 0.030593 19 O 0.001534 0.010566 0.008393 -0.001611 0.046635 0.005569 20 O -0.005257 -0.015970 -0.000752 0.000739 0.049909 -0.032995 7 8 9 10 11 12 1 H 0.007762 -0.010559 0.002034 -0.000161 0.001377 0.002804 2 C 0.111599 0.000211 -0.055060 0.002651 -0.007339 0.006093 3 H -0.051547 -0.001583 -0.014414 -0.001424 0.003660 -0.001166 4 H 0.012431 0.006814 -0.004688 0.001149 -0.003620 -0.002613 5 C -0.442227 -0.229833 0.009305 -0.086647 0.022564 -0.069828 6 H -0.171369 -0.032387 0.024014 -0.005325 0.005826 0.008545 7 C 5.983269 0.259260 -0.116777 -0.014633 -0.018686 0.012188 8 H 0.259260 0.691286 -0.043591 0.028464 -0.009646 -0.024625 9 C -0.116777 -0.043591 5.815917 0.471323 0.348987 -0.050819 10 H -0.014633 0.028464 0.471323 0.552643 -0.079076 -0.020396 11 H -0.018686 -0.009646 0.348987 -0.079076 0.434536 -0.042724 12 C 0.012188 -0.024625 -0.050819 -0.020396 -0.042724 6.008299 13 H -0.006363 -0.017286 0.034089 -0.007456 0.004070 0.362559 14 H -0.023531 -0.001617 0.014036 -0.020693 0.009609 0.387403 15 H -0.000242 -0.004716 -0.032826 0.007536 -0.015456 0.428934 16 O 0.065218 0.006717 0.036807 -0.019071 0.017927 0.000806 17 O 0.023171 0.002631 -0.014087 0.000913 -0.002361 -0.001678 18 H 0.001389 0.000450 0.001965 0.000832 -0.000153 -0.000021 19 O -0.092885 -0.066609 0.030807 0.003696 -0.004255 0.009475 20 O -0.151341 0.101058 -0.013446 -0.003929 -0.002149 0.000484 13 14 15 16 17 18 1 H 0.000329 0.000007 0.000061 -0.003352 0.005311 -0.001080 2 C -0.002473 0.000166 0.000403 0.094988 0.016242 -0.006277 3 H -0.000268 -0.000150 0.000212 0.010368 -0.000450 0.000527 4 H -0.000288 -0.000064 -0.000107 0.011683 -0.019999 -0.000780 5 C 0.011562 0.004396 -0.000680 -0.238669 -0.151727 -0.014354 6 H 0.000733 0.000910 0.000112 -0.043977 -0.011450 0.030593 7 C -0.006363 -0.023531 -0.000242 0.065218 0.023171 0.001389 8 H -0.017286 -0.001617 -0.004716 0.006717 0.002631 0.000450 9 C 0.034089 0.014036 -0.032826 0.036807 -0.014087 0.001965 10 H -0.007456 -0.020693 0.007536 -0.019071 0.000913 0.000832 11 H 0.004070 0.009609 -0.015456 0.017927 -0.002361 -0.000153 12 C 0.362559 0.387403 0.428934 0.000806 -0.001678 -0.000021 13 H 0.363153 0.004250 0.005410 -0.000311 -0.000175 -0.000004 14 H 0.004250 0.356135 -0.008575 0.001183 -0.000032 -0.000053 15 H 0.005410 -0.008575 0.368274 -0.001275 -0.000229 0.000012 16 O -0.000311 0.001183 -0.001275 8.771262 -0.254745 0.035599 17 O -0.000175 -0.000032 -0.000229 -0.254745 8.578212 0.167474 18 H -0.000004 -0.000053 0.000012 0.035599 0.167474 0.614763 19 O -0.001979 -0.016219 0.005791 -0.008082 0.004481 -0.002137 20 O -0.002989 0.003613 -0.000937 0.004811 -0.001029 -0.001116 19 20 1 H 0.001534 -0.005257 2 C 0.010566 -0.015970 3 H 0.008393 -0.000752 4 H -0.001611 0.000739 5 C 0.046635 0.049909 6 H 0.005569 -0.032995 7 C -0.092885 -0.151341 8 H -0.066609 0.101058 9 C 0.030807 -0.013446 10 H 0.003696 -0.003929 11 H -0.004255 -0.002149 12 C 0.009475 0.000484 13 H -0.001979 -0.002989 14 H -0.016219 0.003613 15 H 0.005791 -0.000937 16 O -0.008082 0.004811 17 O 0.004481 -0.001029 18 H -0.002137 -0.001116 19 O 8.651140 -0.300787 20 O -0.300787 8.777951 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000202 -0.002537 0.000320 -0.000783 0.001572 0.000451 2 C -0.002537 0.014451 -0.003794 0.007016 0.036969 -0.002643 3 H 0.000320 -0.003794 0.003999 -0.002750 -0.010540 0.000902 4 H -0.000783 0.007016 -0.002750 0.003999 0.004365 -0.001254 5 C 0.001572 0.036969 -0.010540 0.004365 0.027393 -0.033919 6 H 0.000451 -0.002643 0.000902 -0.001254 -0.033919 -0.004044 7 C 0.000091 -0.026199 0.007864 -0.005890 0.038517 0.023367 8 H 0.000563 -0.011863 0.002547 -0.001479 -0.014811 0.010361 9 C -0.000010 -0.002495 -0.001281 -0.000287 -0.012828 0.001964 10 H -0.000021 -0.001215 0.000094 -0.000088 0.007804 0.001402 11 H 0.000072 -0.001290 0.001093 -0.000364 -0.008512 -0.000362 12 C -0.000024 -0.000833 0.000369 -0.000187 -0.006008 0.000454 13 H -0.000054 0.000187 0.000056 -0.000032 0.000118 -0.000075 14 H 0.000009 0.000162 0.000053 -0.000006 -0.001525 -0.000014 15 H -0.000038 -0.000424 -0.000133 0.000027 0.003499 0.000013 16 O 0.000076 -0.006069 0.001848 -0.001413 -0.008188 0.002441 17 O 0.000055 0.000197 -0.000042 -0.000198 -0.003384 0.000334 18 H 0.000010 -0.000812 0.000062 -0.000229 0.000546 0.000934 19 O -0.000112 -0.001557 0.000249 -0.000366 -0.030871 -0.000698 20 O 0.000348 0.003262 -0.000299 0.000401 0.019233 -0.005327 7 8 9 10 11 12 1 H 0.000091 0.000563 -0.000010 -0.000021 0.000072 -0.000024 2 C -0.026199 -0.011863 -0.002495 -0.001215 -0.001290 -0.000833 3 H 0.007864 0.002547 -0.001281 0.000094 0.001093 0.000369 4 H -0.005890 -0.001479 -0.000287 -0.000088 -0.000364 -0.000187 5 C 0.038517 -0.014811 -0.012828 0.007804 -0.008512 -0.006008 6 H 0.023367 0.010361 0.001964 0.001402 -0.000362 0.000454 7 C -0.042777 0.002792 -0.015330 -0.002171 0.000101 0.008468 8 H 0.002792 0.026314 -0.002392 -0.001732 0.003345 0.003528 9 C -0.015330 -0.002392 0.027137 0.000366 -0.002489 -0.010483 10 H -0.002171 -0.001732 0.000366 -0.007638 0.005913 0.000368 11 H 0.000101 0.003345 -0.002489 0.005913 -0.001591 0.000350 12 C 0.008468 0.003528 -0.010483 0.000368 0.000350 0.015000 13 H -0.003460 -0.000722 0.001978 0.000414 0.000070 -0.003399 14 H 0.002032 0.001776 -0.004938 0.001659 -0.000821 0.005263 15 H -0.006765 -0.001767 0.007968 -0.002900 0.000788 -0.010477 16 O -0.002776 0.002773 0.003376 -0.000333 0.001621 0.001465 17 O 0.000317 0.000357 0.000544 0.000050 0.000085 0.000108 18 H -0.001670 -0.000096 0.000549 -0.000043 0.000070 0.000016 19 O 0.020483 -0.017814 0.022340 -0.003943 0.002636 -0.006736 20 O -0.012208 0.005042 -0.005587 0.000477 -0.000344 0.000585 13 14 15 16 17 18 1 H -0.000054 0.000009 -0.000038 0.000076 0.000055 0.000010 2 C 0.000187 0.000162 -0.000424 -0.006069 0.000197 -0.000812 3 H 0.000056 0.000053 -0.000133 0.001848 -0.000042 0.000062 4 H -0.000032 -0.000006 0.000027 -0.001413 -0.000198 -0.000229 5 C 0.000118 -0.001525 0.003499 -0.008188 -0.003384 0.000546 6 H -0.000075 -0.000014 0.000013 0.002441 0.000334 0.000934 7 C -0.003460 0.002032 -0.006765 -0.002776 0.000317 -0.001670 8 H -0.000722 0.001776 -0.001767 0.002773 0.000357 -0.000096 9 C 0.001978 -0.004938 0.007968 0.003376 0.000544 0.000549 10 H 0.000414 0.001659 -0.002900 -0.000333 0.000050 -0.000043 11 H 0.000070 -0.000821 0.000788 0.001621 0.000085 0.000070 12 C -0.003399 0.005263 -0.010477 0.001465 0.000108 0.000016 13 H 0.000640 -0.002652 0.004360 -0.000168 -0.000003 0.000004 14 H -0.002652 0.002175 -0.002729 0.000156 -0.000004 -0.000004 15 H 0.004360 -0.002729 0.008604 -0.000432 -0.000002 0.000000 16 O -0.000168 0.000156 -0.000432 0.005274 0.000376 -0.000047 17 O -0.000003 -0.000004 -0.000002 0.000376 0.001116 0.000406 18 H 0.000004 -0.000004 0.000000 -0.000047 0.000406 0.000010 19 O 0.003931 -0.000615 0.001421 0.004711 0.000255 0.000872 20 O -0.000434 0.000794 -0.000555 -0.002141 -0.000378 -0.000242 19 20 1 H -0.000112 0.000348 2 C -0.001557 0.003262 3 H 0.000249 -0.000299 4 H -0.000366 0.000401 5 C -0.030871 0.019233 6 H -0.000698 -0.005327 7 C 0.020483 -0.012208 8 H -0.017814 0.005042 9 C 0.022340 -0.005587 10 H -0.003943 0.000477 11 H 0.002636 -0.000344 12 C -0.006736 0.000585 13 H 0.003931 -0.000434 14 H -0.000615 0.000794 15 H 0.001421 -0.000555 16 O 0.004711 -0.002141 17 O 0.000255 -0.000378 18 H 0.000872 -0.000242 19 O 0.455592 -0.161401 20 O -0.161401 0.863942 Mulliken charges and spin densities: 1 2 1 H 0.238062 -0.000216 2 C -1.099249 0.000514 3 H 0.310578 0.000617 4 H 0.264807 0.000482 5 C 0.501088 0.009431 6 H 0.311050 -0.005714 7 C 0.613312 -0.015212 8 H 0.345562 0.006723 9 C -0.443579 0.008103 10 H 0.189603 -0.001535 11 H 0.336907 0.000371 12 C -1.013720 -0.002176 13 H 0.253435 0.000760 14 H 0.289227 0.000772 15 H 0.248298 0.000460 16 O -0.487885 0.002550 17 O -0.340474 0.000190 18 H 0.172370 0.000335 19 O -0.283523 0.288377 20 O -0.405869 0.705167 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.285802 0.001397 5 C 0.812138 0.003717 7 C 0.958874 -0.008489 9 C 0.082931 0.006940 12 C -0.222759 -0.000184 16 O -0.487885 0.002550 17 O -0.168104 0.000525 19 O -0.283523 0.288377 20 O -0.405869 0.705167 APT charges: 1 1 H 0.005013 2 C -0.022625 3 H 0.004329 4 H 0.016555 5 C 0.403206 6 H -0.035609 7 C 0.376856 8 H -0.026522 9 C 0.050115 10 H 0.006951 11 H -0.008304 12 C 0.062102 13 H -0.019193 14 H 0.000321 15 H -0.019663 16 O -0.322268 17 O -0.291557 18 H 0.243821 19 O -0.314261 20 O -0.109266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.003271 5 C 0.367597 7 C 0.350334 9 C 0.048762 12 C 0.023567 16 O -0.322268 17 O -0.047735 19 O -0.314261 20 O -0.109266 Electronic spatial extent (au): = 1408.5948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0197 Y= -1.4825 Z= 0.8425 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0831 YY= -58.1678 ZZ= -53.2846 XY= -7.3816 XZ= -0.0660 YZ= -3.0434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0954 YY= -2.9893 ZZ= 1.8939 XY= -7.3816 XZ= -0.0660 YZ= -3.0434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4739 YYY= -2.3119 ZZZ= -5.9780 XYY= -12.6129 XXY= 14.0703 XXZ= -5.2227 XZZ= -5.2585 YZZ= 5.8915 YYZ= -6.4443 XYZ= 7.6624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.2578 YYYY= -497.4455 ZZZZ= -260.3269 XXXY= -26.1683 XXXZ= 24.7231 YYYX= -11.4275 YYYZ= -2.3410 ZZZX= 21.1540 ZZZY= -2.1645 XXYY= -238.4282 XXZZ= -202.5609 YYZZ= -123.1122 XXYZ= -17.9333 YYXZ= 7.0068 ZZXY= -8.5267 N-N= 5.032603084544D+02 E-N=-2.173380313845D+03 KE= 4.950160125104D+02 Exact polarizability: 91.341 -1.986 84.546 0.029 1.200 74.735 Approx polarizability: 87.599 -1.716 90.060 0.475 3.163 83.995 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01894 -0.00676 -0.00632 2 C(13) -0.00094 -1.05708 -0.37719 -0.35260 3 H(1) 0.00014 0.62367 0.22254 0.20804 4 H(1) 0.00034 1.51671 0.54120 0.50592 5 C(13) 0.00348 3.91350 1.39643 1.30540 6 H(1) -0.00034 -1.53511 -0.54777 -0.51206 7 C(13) -0.01043 -11.72287 -4.18301 -3.91033 8 H(1) 0.00317 14.16826 5.05559 4.72602 9 C(13) 0.00002 0.02123 0.00757 0.00708 10 H(1) -0.00016 -0.71037 -0.25348 -0.23695 11 H(1) -0.00038 -1.71059 -0.61038 -0.57059 12 C(13) 0.00007 0.07640 0.02726 0.02548 13 H(1) 0.00008 0.35187 0.12556 0.11737 14 H(1) 0.00016 0.70422 0.25128 0.23490 15 H(1) 0.00000 -0.01966 -0.00702 -0.00656 16 O(17) -0.00004 0.02556 0.00912 0.00853 17 O(17) 0.00118 -0.71643 -0.25564 -0.23898 18 H(1) 0.00004 0.19118 0.06822 0.06377 19 O(17) 0.04012 -24.32226 -8.67879 -8.11303 20 O(17) 0.03946 -23.92299 -8.53632 -7.97985 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000699 0.000858 -0.000159 2 Atom 0.000132 0.001031 -0.001163 3 Atom -0.000783 0.002160 -0.001378 4 Atom 0.000746 0.000302 -0.001048 5 Atom 0.024435 -0.007680 -0.016756 6 Atom 0.008633 -0.000734 -0.007898 7 Atom -0.008097 0.016117 -0.008019 8 Atom -0.010442 0.011412 -0.000970 9 Atom -0.005772 0.009382 -0.003610 10 Atom -0.004235 0.005661 -0.001426 11 Atom -0.002409 0.004782 -0.002373 12 Atom -0.001395 0.004557 -0.003162 13 Atom -0.000170 0.002351 -0.002181 14 Atom 0.003271 0.000770 -0.004041 15 Atom -0.000394 0.001684 -0.001290 16 Atom 0.000783 0.006958 -0.007741 17 Atom 0.003032 -0.001590 -0.001442 18 Atom 0.002808 -0.001553 -0.001255 19 Atom 1.275858 -0.768165 -0.507693 20 Atom 2.386441 -1.460440 -0.926001 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001930 -0.001474 -0.002298 2 Atom 0.002709 -0.001635 -0.001398 3 Atom 0.001701 -0.000353 -0.000955 4 Atom 0.001922 -0.000787 -0.000794 5 Atom -0.000045 -0.008836 -0.000467 6 Atom 0.010292 -0.005782 -0.001406 7 Atom 0.005980 -0.004519 -0.005491 8 Atom -0.000651 -0.000716 -0.012543 9 Atom -0.000789 -0.000002 0.003815 10 Atom -0.000271 0.000031 0.005645 11 Atom 0.000081 0.000040 0.000351 12 Atom -0.004500 -0.000737 0.000042 13 Atom -0.003514 0.000746 -0.000875 14 Atom -0.006368 -0.002708 0.002305 15 Atom -0.002022 -0.000600 0.000963 16 Atom 0.009517 0.001486 0.000196 17 Atom 0.001076 0.002728 0.000062 18 Atom 0.001267 0.002000 0.000513 19 Atom -0.246823 0.836760 -0.139866 20 Atom -0.441247 1.482529 -0.190222 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0020 -1.088 -0.388 -0.363 -0.5007 0.7175 0.4843 1 H(1) Bbb -0.0019 -1.028 -0.367 -0.343 0.7323 0.0527 0.6790 Bcc 0.0040 2.116 0.755 0.706 0.4616 0.6945 -0.5518 Baa -0.0024 -0.324 -0.116 -0.108 0.7390 -0.3463 0.5778 2 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 -0.2734 0.6297 0.7271 Bcc 0.0042 0.560 0.200 0.187 0.6157 0.6953 -0.3707 Baa -0.0017 -0.886 -0.316 -0.295 -0.4724 0.4059 0.7824 3 H(1) Bbb -0.0015 -0.803 -0.287 -0.268 0.7841 -0.2120 0.5834 Bcc 0.0032 1.689 0.603 0.563 0.4026 0.8890 -0.2181 Baa -0.0015 -0.779 -0.278 -0.260 -0.4076 0.7055 0.5797 4 H(1) Bbb -0.0013 -0.706 -0.252 -0.236 0.5696 -0.2997 0.7653 Bcc 0.0028 1.486 0.530 0.496 0.7137 0.6422 -0.2797 Baa -0.0186 -2.495 -0.890 -0.832 0.2010 0.0427 0.9787 5 C(13) Bbb -0.0077 -1.028 -0.367 -0.343 -0.0100 0.9991 -0.0415 Bcc 0.0263 3.523 1.257 1.175 0.9795 0.0015 -0.2013 Baa -0.0104 -5.541 -1.977 -1.848 0.4405 -0.3493 0.8270 6 H(1) Bbb -0.0062 -3.294 -1.175 -1.099 -0.3445 0.7849 0.5150 Bcc 0.0166 8.834 3.152 2.947 0.8290 0.5117 -0.2254 Baa -0.0126 -1.689 -0.603 -0.563 0.7211 -0.0177 0.6926 7 C(13) Bbb -0.0065 -0.866 -0.309 -0.289 -0.6476 0.3378 0.6830 Bcc 0.0190 2.554 0.911 0.852 0.2461 0.9411 -0.2321 Baa -0.0109 -5.801 -2.070 -1.935 0.9112 0.2220 0.3471 8 H(1) Bbb -0.0083 -4.448 -1.587 -1.484 -0.4120 0.4788 0.7753 Bcc 0.0192 10.249 3.657 3.419 -0.0059 0.8494 -0.5277 Baa -0.0058 -0.784 -0.280 -0.262 0.9846 0.0888 -0.1507 9 C(13) Bbb -0.0046 -0.619 -0.221 -0.206 0.1684 -0.2504 0.9534 Bcc 0.0105 1.403 0.501 0.468 -0.0469 0.9641 0.2615 Baa -0.0046 -2.462 -0.878 -0.821 -0.3882 -0.4516 0.8033 10 H(1) Bbb -0.0042 -2.226 -0.794 -0.743 0.9214 -0.1740 0.3474 Bcc 0.0088 4.688 1.673 1.564 -0.0171 0.8751 0.4837 Baa -0.0024 -1.300 -0.464 -0.434 0.7997 0.0202 -0.6001 11 H(1) Bbb -0.0024 -1.261 -0.450 -0.421 0.6003 -0.0461 0.7984 Bcc 0.0048 2.561 0.914 0.854 0.0116 0.9987 0.0490 Baa -0.0042 -0.564 -0.201 -0.188 0.7590 0.3875 0.5232 12 C(13) Bbb -0.0028 -0.374 -0.134 -0.125 -0.4452 -0.2776 0.8513 Bcc 0.0070 0.938 0.335 0.313 -0.4751 0.8791 0.0382 Baa -0.0027 -1.429 -0.510 -0.477 0.8033 0.5070 -0.3125 13 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 0.1723 0.3045 0.9368 Bcc 0.0050 2.671 0.953 0.891 -0.5701 0.8064 -0.1573 Baa -0.0050 -2.660 -0.949 -0.887 0.1243 -0.2474 0.9609 14 H(1) Bbb -0.0045 -2.381 -0.849 -0.794 0.6542 0.7486 0.1080 Bcc 0.0094 5.041 1.799 1.681 0.7460 -0.6152 -0.2549 Baa -0.0016 -0.870 -0.310 -0.290 0.8622 0.4740 0.1788 15 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 -0.0319 -0.3015 0.9529 Bcc 0.0032 1.710 0.610 0.570 -0.5056 0.8273 0.2448 Baa -0.0083 0.603 0.215 0.201 -0.3832 0.2271 0.8953 16 O(17) Bbb -0.0056 0.405 0.145 0.135 0.7112 -0.5460 0.4429 Bcc 0.0139 -1.008 -0.360 -0.336 0.5894 0.8064 0.0477 Baa -0.0029 0.208 0.074 0.069 -0.4447 0.3319 0.8319 17 O(17) Bbb -0.0016 0.117 0.042 0.039 0.0020 0.9291 -0.3697 Bcc 0.0045 -0.325 -0.116 -0.108 0.8957 0.1628 0.4138 Baa -0.0021 -1.107 -0.395 -0.369 -0.3851 0.0277 0.9225 18 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.2116 0.9703 -0.1175 Bcc 0.0040 2.116 0.755 0.706 0.8983 0.2405 0.3678 Baa -0.8632 62.461 22.288 20.835 -0.2561 0.5272 0.8102 19 O(17) Bbb -0.7765 56.191 20.050 18.743 0.2875 0.8418 -0.4569 Bcc 1.6398 -118.651 -42.338 -39.578 0.9229 -0.1159 0.3672 Baa -1.5246 110.320 39.365 36.799 -0.1051 0.8427 0.5281 20 O(17) Bbb -1.4801 107.096 38.214 35.723 -0.3559 -0.5277 0.7712 Bcc 3.0047 -217.416 -77.579 -72.522 0.9286 -0.1069 0.3554 --------------------------------------------------------------------------------- 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 --- 0.0008 0.0011 0.0012 4.6152 6.5783 9.1897 Low frequencies --- 60.3787 83.7741 96.6569 Diagonal vibrational polarizability: 31.3551590 9.9092245 54.9401547 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 -- 60.3709 83.7704 96.6561 Red. masses -- 4.5390 2.2678 4.9100 Frc consts -- 0.0097 0.0094 0.0270 IR Inten -- 3.7397 0.2158 2.6274 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.36 -0.07 -0.11 0.07 0.04 -0.14 0.35 0.16 2 6 0.01 -0.18 -0.08 -0.08 0.04 0.03 -0.01 0.15 0.14 3 1 -0.07 -0.15 -0.24 -0.09 0.02 0.08 0.09 0.11 0.36 4 1 0.01 -0.11 -0.02 -0.08 0.06 0.00 -0.01 0.10 0.01 5 6 0.02 -0.07 0.05 -0.03 -0.01 0.01 0.05 0.01 0.02 6 1 0.03 -0.11 0.16 -0.03 0.01 -0.04 0.06 0.06 -0.11 7 6 0.02 -0.05 0.05 -0.02 -0.02 0.05 0.05 -0.03 0.03 8 1 0.02 0.04 0.04 -0.04 0.01 0.05 0.06 -0.14 0.03 9 6 0.06 -0.08 0.13 -0.02 -0.06 0.10 -0.03 0.00 -0.07 10 1 -0.02 -0.23 0.13 -0.20 -0.27 0.13 -0.08 0.09 -0.05 11 1 0.17 -0.08 0.27 0.17 -0.05 0.33 -0.06 -0.01 -0.12 12 6 0.07 0.06 0.03 0.01 0.16 -0.16 -0.02 -0.09 -0.18 13 1 0.15 0.24 0.03 0.21 0.46 -0.18 0.05 -0.18 -0.21 14 1 -0.03 0.04 -0.14 -0.17 0.13 -0.47 0.01 -0.09 -0.14 15 1 0.10 0.01 0.12 0.00 0.07 -0.03 -0.11 -0.07 -0.27 16 8 0.01 0.09 0.03 0.01 -0.05 0.00 0.08 -0.14 0.02 17 8 0.04 0.27 0.05 0.02 0.01 -0.07 0.12 0.09 -0.09 18 1 0.15 0.32 0.14 0.08 -0.01 -0.12 0.28 0.05 -0.19 19 8 -0.03 -0.08 -0.05 -0.02 -0.04 0.02 0.10 0.00 0.13 20 8 -0.20 -0.01 -0.19 0.11 -0.04 0.05 -0.33 0.00 0.02 4 5 6 A A A Frequencies -- 120.0529 176.2416 203.9947 Red. masses -- 4.5158 4.6385 1.3860 Frc consts -- 0.0383 0.0849 0.0340 IR Inten -- 4.6984 1.2764 1.7953 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.18 -0.11 -0.09 0.28 -0.03 -0.16 0.03 0.04 2 6 -0.06 0.02 -0.11 -0.05 0.16 -0.02 -0.08 0.01 0.01 3 1 -0.21 0.03 -0.29 -0.06 0.11 0.12 -0.05 0.01 0.05 4 1 -0.05 0.15 -0.03 -0.05 0.19 -0.06 -0.08 0.02 -0.08 5 6 0.02 0.10 0.02 0.01 0.03 -0.14 -0.01 0.00 0.04 6 1 0.06 0.08 0.12 0.12 0.08 -0.18 0.02 0.01 0.04 7 6 0.03 0.01 0.07 0.02 -0.10 -0.10 0.00 -0.04 0.04 8 1 0.00 -0.03 0.08 -0.08 -0.19 -0.06 0.01 -0.04 0.03 9 6 -0.05 -0.05 0.08 0.13 -0.05 -0.06 0.00 0.00 -0.01 10 1 -0.16 -0.14 0.11 0.20 -0.10 -0.09 0.00 0.07 0.00 11 1 -0.02 -0.01 0.21 0.20 -0.08 -0.07 0.04 -0.04 -0.08 12 6 -0.04 -0.07 -0.11 0.13 0.14 0.08 0.01 0.08 -0.01 13 1 0.10 0.11 -0.12 0.04 0.31 0.13 0.02 -0.43 -0.09 14 1 -0.05 -0.14 -0.33 0.05 0.15 0.01 -0.09 0.30 0.47 15 1 -0.14 -0.19 -0.02 0.30 0.11 0.23 0.09 0.43 -0.43 16 8 0.08 0.26 -0.02 -0.15 -0.01 -0.08 0.02 0.04 0.02 17 8 -0.01 -0.26 0.04 -0.15 0.02 0.16 0.02 -0.02 0.00 18 1 -0.33 -0.18 0.23 -0.21 -0.01 0.11 -0.01 0.01 0.07 19 8 0.15 -0.02 0.08 0.19 -0.08 0.06 0.01 -0.06 0.00 20 8 -0.12 0.04 -0.05 -0.09 -0.12 0.04 0.02 -0.02 -0.06 7 8 9 A A A Frequencies -- 219.3512 250.9712 270.3314 Red. masses -- 1.0574 2.1321 1.7831 Frc consts -- 0.0300 0.0791 0.0768 IR Inten -- 3.4876 33.8650 60.1770 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.27 0.10 0.06 -0.10 -0.05 0.25 -0.05 -0.02 2 6 0.01 -0.03 -0.02 0.07 -0.08 -0.05 0.10 -0.03 0.03 3 1 0.46 0.02 0.29 0.15 -0.03 -0.11 0.06 -0.01 -0.05 4 1 0.00 -0.38 -0.45 0.06 -0.18 -0.04 0.10 -0.04 0.20 5 6 0.00 -0.01 0.00 -0.03 0.00 -0.03 -0.03 -0.01 -0.02 6 1 -0.02 -0.02 0.02 -0.12 -0.03 -0.04 -0.07 -0.01 -0.02 7 6 0.00 0.00 0.01 -0.02 0.04 0.05 -0.03 0.01 0.01 8 1 -0.01 0.00 0.01 -0.09 0.00 0.08 -0.06 -0.04 0.03 9 6 -0.01 0.00 0.01 -0.04 0.02 0.06 -0.05 0.01 0.01 10 1 -0.01 0.01 0.01 -0.08 0.01 0.07 -0.06 0.02 0.01 11 1 -0.01 0.00 0.00 -0.03 0.02 0.08 -0.04 0.00 0.01 12 6 -0.01 -0.01 0.00 -0.04 0.01 -0.02 -0.06 0.04 0.02 13 1 0.00 0.07 0.01 0.01 -0.13 -0.06 -0.07 0.03 0.02 14 1 0.00 -0.04 -0.08 -0.06 0.06 0.08 -0.09 0.07 0.05 15 1 -0.03 -0.06 0.06 -0.08 0.09 -0.15 -0.03 0.07 0.00 16 8 0.00 0.03 0.00 -0.06 -0.07 -0.01 -0.05 -0.05 -0.01 17 8 -0.01 0.00 0.01 -0.06 0.04 0.04 -0.03 -0.01 -0.10 18 1 -0.02 0.08 0.18 -0.03 -0.36 -0.76 0.06 0.44 0.76 19 8 0.01 0.00 0.00 0.15 0.00 0.08 0.11 -0.02 0.05 20 8 0.01 0.01 -0.02 0.03 0.08 -0.06 0.02 0.03 -0.04 10 11 12 A A A Frequencies -- 280.6712 294.0444 357.3269 Red. masses -- 2.2045 2.6897 4.5585 Frc consts -- 0.1023 0.1370 0.3429 IR Inten -- 6.1432 2.3787 1.4846 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 -0.06 0.27 0.21 0.00 0.05 0.03 0.11 2 6 -0.01 0.03 -0.06 0.22 0.04 0.05 -0.01 -0.04 0.15 3 1 -0.03 0.01 -0.03 0.38 0.07 0.13 0.03 -0.04 0.18 4 1 -0.02 0.05 -0.09 0.22 -0.17 0.15 -0.01 -0.10 0.23 5 6 0.01 -0.01 -0.08 0.00 0.06 -0.03 -0.09 -0.02 0.09 6 1 -0.02 0.00 -0.13 0.01 0.04 0.03 -0.01 -0.03 0.20 7 6 0.03 0.06 0.00 -0.02 0.00 -0.06 0.00 -0.02 0.04 8 1 -0.05 0.15 0.03 -0.02 0.03 -0.06 -0.05 -0.01 0.06 9 6 0.07 -0.04 0.15 -0.04 -0.11 0.07 0.18 0.06 0.00 10 1 -0.04 -0.24 0.15 -0.10 -0.31 0.06 0.22 0.17 0.00 11 1 0.09 0.02 0.35 0.04 -0.07 0.26 0.16 0.01 -0.14 12 6 0.09 -0.11 -0.06 -0.04 0.02 0.03 0.23 -0.10 -0.07 13 1 0.25 -0.45 -0.16 -0.01 -0.15 -0.01 0.31 -0.12 -0.10 14 1 0.08 -0.03 0.14 -0.15 0.14 0.21 0.35 -0.19 -0.16 15 1 -0.06 0.04 -0.38 0.04 0.19 -0.15 0.03 -0.20 -0.08 16 8 -0.05 -0.07 -0.06 0.00 0.13 -0.03 -0.13 0.13 0.07 17 8 -0.04 0.01 0.05 -0.02 0.00 -0.07 -0.18 -0.01 -0.23 18 1 -0.01 0.17 0.36 -0.10 -0.12 -0.30 -0.16 -0.02 -0.25 19 8 -0.04 0.08 -0.01 -0.05 -0.01 -0.05 -0.01 -0.03 0.04 20 8 -0.01 0.05 0.06 -0.06 -0.12 0.09 0.03 0.04 -0.04 13 14 15 A A A Frequencies -- 458.0935 497.8306 573.9723 Red. masses -- 3.4634 3.4575 4.3165 Frc consts -- 0.4282 0.5049 0.8378 IR Inten -- 1.9850 11.2037 5.0055 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.30 0.10 -0.01 -0.20 -0.08 -0.08 0.06 0.10 2 6 -0.07 -0.05 -0.03 0.07 0.09 -0.15 -0.10 -0.12 0.13 3 1 -0.08 0.01 -0.20 0.20 0.24 -0.47 -0.23 -0.24 0.36 4 1 -0.08 0.00 -0.31 0.07 -0.07 -0.25 -0.10 0.05 0.16 5 6 0.04 0.06 0.14 -0.01 0.20 0.05 -0.03 -0.13 -0.02 6 1 0.10 0.07 0.18 -0.02 0.23 -0.05 -0.18 -0.20 0.04 7 6 0.07 0.05 -0.16 0.01 0.07 0.09 0.01 0.17 -0.06 8 1 0.20 0.03 -0.21 -0.01 0.16 0.10 -0.03 0.36 -0.05 9 6 -0.01 -0.11 -0.05 0.01 0.14 0.07 -0.02 0.21 0.10 10 1 -0.05 -0.42 -0.07 0.05 0.37 0.08 -0.03 0.20 0.10 11 1 0.04 -0.02 0.26 -0.03 0.08 -0.17 -0.09 0.24 0.11 12 6 -0.01 0.01 0.03 0.03 0.00 -0.02 -0.04 0.02 0.00 13 1 -0.10 -0.01 0.05 0.12 -0.03 -0.05 0.05 -0.08 -0.04 14 1 -0.09 0.08 0.13 0.14 -0.08 -0.09 0.12 -0.06 -0.03 15 1 0.15 0.10 0.03 -0.16 -0.08 -0.04 -0.27 -0.05 -0.07 16 8 -0.05 -0.05 0.19 -0.04 -0.10 0.10 0.03 0.05 -0.07 17 8 -0.05 -0.02 -0.10 -0.02 -0.01 -0.03 0.02 0.01 0.03 18 1 0.09 0.02 -0.04 0.08 0.05 0.07 -0.04 -0.02 -0.01 19 8 0.13 0.13 -0.09 -0.03 -0.12 -0.05 0.18 0.02 -0.16 20 8 -0.03 0.00 0.06 -0.03 -0.19 0.01 -0.04 -0.20 0.05 16 17 18 A A A Frequencies -- 654.5468 760.0878 841.6924 Red. masses -- 3.7127 1.4515 2.2582 Frc consts -- 0.9372 0.4941 0.9426 IR Inten -- 8.9900 0.5052 7.2302 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.05 0.03 -0.02 0.03 0.00 0.04 -0.23 0.09 2 6 0.05 0.02 -0.03 0.01 0.01 -0.01 -0.07 -0.04 0.09 3 1 -0.20 -0.12 0.16 -0.04 -0.02 0.02 0.17 0.12 -0.16 4 1 0.04 0.36 -0.24 0.01 0.09 -0.06 -0.07 -0.38 0.20 5 6 0.26 -0.12 0.00 0.03 -0.02 0.00 -0.06 0.11 0.05 6 1 0.33 -0.12 0.06 0.06 -0.03 0.03 -0.18 0.14 -0.18 7 6 0.26 -0.02 0.14 0.00 0.03 -0.04 0.13 0.04 0.13 8 1 0.30 0.07 0.12 0.02 -0.15 -0.04 0.31 0.09 0.06 9 6 -0.03 0.02 0.05 0.00 0.12 -0.06 -0.01 -0.04 -0.08 10 1 -0.12 0.28 0.10 -0.28 -0.39 -0.02 -0.27 -0.08 0.00 11 1 -0.17 0.04 -0.07 0.27 0.19 0.49 0.12 -0.04 0.09 12 6 -0.12 0.02 0.01 -0.01 0.03 -0.01 0.03 -0.01 -0.04 13 1 -0.13 0.10 0.03 -0.31 -0.16 0.06 -0.33 0.02 0.08 14 1 -0.22 0.07 0.00 0.37 -0.09 0.15 0.11 0.03 0.16 15 1 -0.01 0.06 0.05 -0.13 -0.12 0.10 0.30 -0.02 0.16 16 8 -0.07 0.00 -0.05 0.00 0.00 0.01 0.02 -0.03 -0.14 17 8 -0.16 0.01 -0.08 0.00 0.00 -0.01 -0.04 0.01 0.02 18 1 -0.11 0.01 -0.09 0.01 0.00 -0.01 -0.08 0.01 0.02 19 8 -0.05 0.00 -0.01 -0.04 -0.07 0.07 0.00 0.01 -0.03 20 8 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 19 20 21 A A A Frequencies -- 920.2636 927.8041 975.9239 Red. masses -- 2.1805 1.9745 1.7893 Frc consts -- 1.0880 1.0014 1.0041 IR Inten -- 7.0512 16.6755 9.6601 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.42 -0.27 0.04 0.29 -0.13 0.28 0.27 -0.24 2 6 -0.01 0.04 -0.12 0.02 0.00 -0.08 -0.10 0.00 -0.06 3 1 0.07 -0.01 0.13 -0.12 -0.14 0.21 0.22 0.07 0.04 4 1 0.00 0.00 0.18 0.02 0.20 0.01 -0.09 -0.38 0.39 5 6 -0.07 -0.08 -0.04 -0.05 -0.03 -0.01 -0.07 -0.01 -0.03 6 1 -0.02 -0.10 0.09 -0.31 -0.16 0.11 0.05 0.03 -0.03 7 6 -0.01 -0.12 0.13 0.04 0.20 0.01 0.16 0.01 -0.05 8 1 -0.04 0.12 0.13 0.01 0.19 0.03 0.28 -0.13 -0.09 9 6 0.00 -0.01 0.00 -0.05 -0.05 -0.05 0.08 0.04 0.01 10 1 -0.32 0.10 0.10 -0.09 -0.01 -0.04 0.23 -0.08 -0.05 11 1 0.27 -0.15 -0.05 -0.27 0.08 0.03 -0.07 0.14 0.11 12 6 0.01 0.02 -0.05 0.09 -0.07 -0.03 -0.10 0.00 0.04 13 1 -0.36 -0.06 0.06 -0.05 0.17 0.05 0.14 0.03 -0.04 14 1 0.28 -0.03 0.15 -0.21 0.11 0.08 -0.24 0.01 -0.10 15 1 0.06 -0.10 0.15 0.56 0.11 0.07 -0.20 0.05 -0.11 16 8 -0.02 0.01 0.10 -0.01 0.01 0.05 0.00 0.00 0.06 17 8 0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.06 -0.01 -0.01 0.04 0.00 0.00 0.04 0.00 0.00 19 8 0.05 0.09 -0.10 -0.02 -0.07 0.05 -0.02 -0.03 0.03 20 8 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 1022.0170 1052.6133 1059.1534 Red. masses -- 5.1069 1.8525 2.2360 Frc consts -- 3.1429 1.2093 1.4779 IR Inten -- 5.7884 0.1190 6.0667 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.31 -0.17 -0.10 0.08 0.02 -0.06 -0.18 0.10 2 6 0.02 0.03 -0.10 0.06 -0.01 -0.02 -0.01 -0.01 0.06 3 1 -0.02 -0.04 0.10 -0.16 -0.11 0.10 0.00 0.03 -0.08 4 1 0.03 0.19 0.01 0.05 0.30 -0.13 -0.02 -0.09 -0.03 5 6 -0.05 -0.03 0.13 -0.05 0.03 0.07 0.00 0.00 -0.12 6 1 -0.36 -0.15 0.15 -0.45 -0.12 0.11 0.17 0.07 -0.17 7 6 -0.07 0.02 0.02 0.02 0.07 0.05 -0.02 0.06 -0.03 8 1 0.20 -0.08 -0.09 0.15 0.11 0.00 -0.47 0.35 0.15 9 6 -0.02 -0.03 -0.04 0.13 -0.09 -0.04 0.17 -0.03 0.03 10 1 0.19 -0.17 -0.12 0.30 -0.10 -0.09 0.10 0.10 0.06 11 1 0.12 -0.10 -0.05 0.37 -0.23 -0.15 0.21 -0.09 -0.09 12 6 0.01 0.04 0.04 -0.12 0.04 0.00 -0.13 -0.04 -0.09 13 1 0.21 -0.10 -0.04 -0.09 -0.11 -0.03 -0.48 0.06 0.04 14 1 0.14 -0.07 -0.10 0.05 -0.06 -0.06 -0.17 0.06 0.12 15 1 -0.29 -0.04 -0.08 -0.36 -0.07 -0.03 0.16 -0.01 0.10 16 8 0.36 -0.07 -0.02 -0.08 0.00 -0.05 0.10 0.01 0.08 17 8 -0.32 0.05 0.01 0.07 -0.01 0.00 -0.07 0.01 0.00 18 1 0.10 0.09 0.04 -0.06 -0.01 0.00 0.08 0.02 0.01 19 8 0.02 0.01 -0.02 0.00 -0.02 0.01 -0.01 -0.03 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1122.4616 1147.0104 1167.9735 Red. masses -- 2.4980 2.1108 2.3135 Frc consts -- 1.8543 1.6362 1.8595 IR Inten -- 14.5697 3.9476 17.3396 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.11 0.03 -0.17 0.07 0.06 0.15 0.33 -0.21 2 6 0.04 0.15 -0.01 0.06 -0.10 0.00 -0.05 -0.08 -0.08 3 1 0.16 0.32 -0.38 -0.27 -0.29 0.27 0.06 -0.16 0.32 4 1 0.04 0.01 -0.20 0.05 0.27 -0.06 -0.04 0.00 0.30 5 6 -0.06 -0.17 0.16 -0.06 0.15 -0.07 0.11 0.12 0.17 6 1 -0.10 -0.18 0.13 -0.16 0.10 -0.03 0.38 0.15 0.38 7 6 -0.07 -0.05 0.01 0.00 -0.12 0.08 -0.10 -0.01 -0.08 8 1 0.07 -0.04 -0.04 -0.01 -0.37 0.09 -0.08 0.10 -0.08 9 6 0.10 0.10 0.00 0.07 0.11 -0.03 0.06 0.02 0.07 10 1 0.07 -0.10 -0.01 0.02 -0.15 -0.04 0.05 0.11 0.08 11 1 0.00 0.21 0.19 -0.02 0.24 0.26 0.01 -0.01 -0.06 12 6 -0.05 -0.10 -0.03 -0.03 -0.08 0.01 -0.02 -0.03 -0.06 13 1 -0.09 0.20 0.03 0.06 0.15 0.01 -0.26 0.06 0.02 14 1 -0.43 0.10 0.04 -0.37 0.07 -0.02 -0.05 0.05 0.11 15 1 0.32 0.11 -0.02 0.18 0.10 -0.07 0.19 -0.02 0.08 16 8 -0.01 0.01 -0.07 0.02 -0.01 0.02 -0.02 -0.06 -0.10 17 8 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.08 -0.01 -0.01 0.04 0.01 0.02 -0.06 0.00 0.00 19 8 0.03 0.03 -0.02 0.00 0.05 -0.04 0.00 0.00 0.02 20 8 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1202.0141 1277.6756 1303.9283 Red. masses -- 2.0733 9.8991 1.4158 Frc consts -- 1.7649 9.5211 1.4182 IR Inten -- 0.9209 13.3455 4.0439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.02 0.06 -0.02 0.05 -0.01 0.06 -0.05 -0.02 2 6 0.05 0.01 0.01 0.01 -0.02 -0.01 -0.03 0.01 0.00 3 1 -0.12 -0.03 -0.03 -0.01 -0.04 0.04 0.05 0.03 0.01 4 1 0.04 0.13 -0.14 0.01 0.06 0.02 -0.02 -0.10 0.04 5 6 -0.12 0.02 0.01 -0.01 0.01 0.03 0.08 -0.01 -0.03 6 1 -0.32 -0.04 -0.03 0.22 0.09 0.01 -0.07 -0.06 -0.04 7 6 0.09 -0.08 -0.15 -0.02 0.01 0.03 -0.06 0.07 0.08 8 1 0.31 -0.29 -0.23 -0.14 0.02 0.08 0.04 -0.60 0.07 9 6 0.00 0.00 0.17 0.01 0.06 -0.07 -0.02 -0.01 0.05 10 1 -0.04 0.38 0.22 -0.29 0.03 0.02 0.60 -0.21 -0.15 11 1 -0.24 0.01 -0.10 0.30 0.00 0.08 -0.18 0.04 -0.01 12 6 0.01 0.03 -0.09 -0.01 -0.05 0.06 0.00 0.02 -0.07 13 1 -0.34 -0.03 0.02 0.20 0.10 0.01 -0.19 -0.03 -0.02 14 1 0.19 0.04 0.17 -0.23 0.00 -0.08 0.15 0.03 0.13 15 1 0.09 -0.10 0.16 0.03 0.10 -0.12 0.10 -0.07 0.12 16 8 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 -0.01 -0.04 0.01 0.09 -0.43 -0.34 0.01 0.00 -0.06 20 8 0.00 0.05 0.02 -0.08 0.40 0.32 -0.01 0.01 0.02 31 32 33 A A A Frequencies -- 1329.1996 1343.2351 1376.8415 Red. masses -- 1.2755 1.1740 1.4043 Frc consts -- 1.3277 1.2480 1.5685 IR Inten -- 4.1706 5.9227 5.2390 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.01 -0.03 -0.05 0.08 0.00 -0.13 0.06 0.06 2 6 -0.03 -0.02 0.01 0.03 -0.03 0.00 0.04 0.00 0.01 3 1 0.07 0.02 0.00 -0.09 -0.06 -0.01 -0.10 0.01 -0.12 4 1 -0.02 0.02 0.00 0.03 0.10 -0.09 0.03 0.03 -0.03 5 6 0.07 0.00 -0.03 -0.07 -0.02 -0.01 -0.13 -0.02 -0.02 6 1 -0.17 -0.01 -0.24 0.42 0.24 -0.26 0.57 0.05 0.48 7 6 -0.06 0.04 -0.02 -0.05 -0.02 0.04 0.07 0.08 0.00 8 1 0.41 -0.20 -0.21 0.51 0.43 -0.20 -0.10 -0.35 0.09 9 6 -0.03 0.05 0.04 -0.03 0.02 0.01 -0.06 0.00 0.02 10 1 -0.15 0.11 0.08 0.30 -0.18 -0.11 0.07 0.04 -0.02 11 1 0.62 -0.30 -0.18 -0.07 0.03 0.00 0.34 -0.20 -0.09 12 6 -0.01 -0.06 0.01 0.00 0.00 -0.03 -0.02 -0.02 0.00 13 1 0.10 0.12 0.01 -0.04 0.00 -0.01 0.11 0.04 -0.02 14 1 -0.15 0.01 0.03 0.05 0.01 0.05 0.05 -0.03 0.03 15 1 0.15 0.06 -0.04 0.06 -0.02 0.05 0.11 0.04 0.01 16 8 -0.01 0.01 0.03 0.00 0.01 0.01 0.01 -0.02 -0.03 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.10 -0.01 -0.01 19 8 0.00 0.00 0.02 0.01 -0.01 0.02 -0.01 0.02 0.00 20 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 34 35 36 A A A Frequencies -- 1391.2996 1414.6877 1418.6913 Red. masses -- 1.2006 1.2676 1.3942 Frc consts -- 1.3693 1.4947 1.6533 IR Inten -- 10.7331 20.7403 10.7546 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.21 0.07 0.13 0.27 -0.08 0.25 0.36 -0.12 2 6 -0.01 0.05 0.01 -0.01 -0.06 0.04 -0.04 -0.07 0.07 3 1 -0.05 0.00 0.08 0.11 0.08 -0.23 0.21 0.16 -0.34 4 1 -0.01 -0.20 0.06 -0.02 0.21 -0.19 -0.05 0.29 -0.29 5 6 0.03 0.04 -0.08 0.00 -0.01 0.02 0.02 0.03 0.00 6 1 -0.14 -0.24 0.54 0.14 0.11 -0.14 -0.21 -0.07 0.07 7 6 -0.03 -0.04 0.01 -0.04 0.05 0.02 0.07 -0.07 -0.03 8 1 0.24 0.27 -0.11 0.10 -0.24 -0.02 -0.26 0.25 0.10 9 6 -0.01 0.02 0.00 0.07 -0.05 -0.02 -0.08 0.05 0.02 10 1 0.08 -0.06 -0.03 -0.26 0.11 0.09 0.31 -0.16 -0.12 11 1 0.00 0.01 0.00 -0.20 0.08 0.02 0.14 -0.05 -0.02 12 6 0.00 -0.01 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.02 13 1 -0.01 0.02 0.00 -0.09 -0.09 0.03 0.06 0.09 -0.02 14 1 -0.01 0.01 0.02 -0.10 0.02 -0.09 0.10 -0.01 0.10 15 1 0.02 0.00 0.00 -0.14 -0.04 -0.02 0.11 0.02 0.02 16 8 -0.02 0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.00 0.00 17 8 -0.02 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 0.59 -0.02 -0.02 0.65 -0.02 -0.02 0.09 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 20 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1425.1997 1428.3766 1484.8267 Red. masses -- 1.2595 1.3619 1.0750 Frc consts -- 1.5073 1.6371 1.3964 IR Inten -- 42.4988 8.3543 2.7588 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.11 0.04 -0.16 -0.08 0.05 -0.08 0.15 0.01 2 6 0.02 0.02 -0.05 0.02 0.01 -0.04 0.01 0.00 0.01 3 1 -0.03 -0.07 0.16 -0.03 -0.05 0.11 -0.15 -0.01 -0.13 4 1 0.03 -0.02 0.19 0.03 -0.01 0.19 0.01 -0.13 0.04 5 6 0.00 -0.02 0.08 -0.02 -0.02 0.06 0.02 0.00 0.01 6 1 -0.06 0.12 -0.39 -0.01 0.10 -0.28 -0.04 -0.01 -0.03 7 6 0.03 -0.01 -0.02 0.06 -0.01 -0.02 -0.02 -0.01 0.00 8 1 -0.20 0.02 0.07 -0.23 0.03 0.10 0.01 0.04 -0.02 9 6 -0.01 0.01 0.00 -0.08 0.03 0.02 -0.04 -0.05 -0.04 10 1 0.04 -0.02 -0.01 0.22 -0.11 -0.08 0.29 0.59 -0.05 11 1 0.03 -0.01 0.00 0.20 -0.11 -0.06 0.22 0.08 0.59 12 6 -0.09 0.00 -0.01 0.11 -0.02 0.00 0.00 0.01 0.00 13 1 0.35 0.03 -0.13 -0.39 0.08 0.15 -0.03 -0.17 -0.02 14 1 0.35 -0.16 0.09 -0.37 0.18 -0.02 -0.06 -0.01 -0.13 15 1 0.34 0.13 0.11 -0.34 -0.13 -0.16 0.08 -0.01 0.07 16 8 -0.02 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.46 -0.02 -0.01 0.31 -0.01 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.1413 1505.8442 1512.4411 Red. masses -- 1.0588 1.0455 1.0438 Frc consts -- 1.3889 1.3968 1.4067 IR Inten -- 5.7509 5.5846 3.4999 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.45 -0.10 0.11 0.06 -0.04 -0.21 -0.10 0.08 2 6 -0.04 0.02 0.00 0.01 0.01 0.01 -0.01 -0.02 -0.02 3 1 0.25 -0.05 0.49 -0.18 -0.05 0.00 0.36 0.11 -0.01 4 1 -0.03 0.19 -0.38 0.00 -0.17 -0.14 0.00 0.34 0.27 5 6 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 6 1 0.10 0.06 -0.01 0.01 0.02 -0.03 0.00 -0.04 0.06 7 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 -0.02 -0.02 0.01 0.02 -0.02 0.00 0.05 0.00 -0.02 9 6 -0.02 -0.01 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 10 1 0.09 0.16 -0.02 0.04 0.10 0.00 0.06 -0.01 0.00 11 1 0.09 0.01 0.16 -0.05 0.02 0.09 -0.03 0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.01 0.04 13 1 -0.01 -0.04 0.00 -0.18 0.56 0.14 -0.30 -0.14 0.09 14 1 -0.02 0.00 -0.03 0.35 -0.15 0.10 0.12 -0.23 -0.46 15 1 0.01 0.00 0.01 -0.14 0.28 -0.51 0.21 0.31 -0.24 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 0.04 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1514.5700 3052.1133 3054.6517 Red. masses -- 1.0623 1.0376 1.0839 Frc consts -- 1.4357 5.6947 5.9588 IR Inten -- 13.8720 24.1336 8.0628 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.39 0.13 -0.02 0.00 0.01 0.00 0.05 -0.13 -0.05 4 1 0.00 0.38 0.29 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.07 -0.02 6 1 0.02 -0.03 0.07 0.01 -0.04 -0.02 -0.31 0.87 0.31 7 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.06 0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.09 9 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.17 0.00 -0.01 0.00 -0.04 0.00 0.00 0.01 11 1 -0.02 0.05 0.18 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 -0.03 -0.05 0.00 -0.02 0.00 0.00 0.00 13 1 0.19 0.34 -0.02 0.19 -0.10 0.67 0.01 0.00 0.04 14 1 0.05 0.14 0.44 0.18 0.43 -0.17 0.01 0.02 -0.01 15 1 -0.24 -0.16 0.01 0.18 -0.37 -0.28 0.01 -0.02 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 3060.9207 3078.0137 3084.6259 Red. masses -- 1.0375 1.0640 1.0830 Frc consts -- 5.7271 5.9390 6.0714 IR Inten -- 10.7801 9.9360 9.8533 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.11 0.59 -0.03 -0.02 -0.09 -0.01 -0.01 -0.03 2 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 0.01 0.00 3 1 0.19 -0.53 -0.19 -0.02 0.05 0.02 0.02 -0.07 -0.02 4 1 -0.45 0.01 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.04 -0.10 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 7 6 0.00 0.00 0.01 0.01 0.00 0.03 -0.03 0.00 -0.07 8 1 -0.03 0.00 -0.07 -0.13 -0.01 -0.33 0.34 0.03 0.83 9 6 0.00 -0.01 0.00 -0.03 -0.04 -0.04 -0.01 -0.03 0.00 10 1 0.01 -0.01 0.05 0.18 -0.08 0.63 0.02 -0.01 0.11 11 1 0.03 0.08 -0.03 0.23 0.56 -0.21 0.14 0.34 -0.13 12 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.04 0.02 15 1 0.00 -0.01 -0.01 0.04 -0.08 -0.06 0.02 -0.04 -0.03 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 -- 3112.9195 3130.3918 3136.5176 Red. masses -- 1.1003 1.1014 1.1024 Frc consts -- 6.2822 6.3591 6.3896 IR Inten -- 1.7260 33.7726 9.9013 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 0.05 0.03 0.01 0.07 0.23 0.10 0.61 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.07 3 1 -0.01 0.02 0.01 -0.02 0.07 0.02 -0.21 0.57 0.19 4 1 -0.03 0.00 0.00 -0.03 0.00 0.00 0.09 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 0.08 0.03 7 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.06 0.01 0.14 0.04 0.01 0.10 0.02 0.00 0.04 9 6 0.00 0.04 -0.05 0.00 0.03 -0.05 0.00 0.00 0.00 10 1 0.14 -0.04 0.47 0.14 -0.05 0.48 0.01 0.00 0.02 11 1 -0.17 -0.41 0.14 -0.12 -0.28 0.09 0.00 -0.01 0.00 12 6 -0.01 -0.02 0.06 0.01 -0.03 -0.07 0.00 0.03 0.00 13 1 -0.13 0.06 -0.45 0.14 -0.07 0.45 0.01 0.00 0.03 14 1 0.17 0.39 -0.13 -0.01 -0.04 0.00 -0.11 -0.23 0.09 15 1 0.11 -0.22 -0.15 -0.24 0.46 0.33 0.09 -0.17 -0.13 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 -- 3139.8402 3154.6978 3823.8087 Red. masses -- 1.1025 1.1014 1.0685 Frc consts -- 6.4041 6.4582 9.2047 IR Inten -- 29.5958 9.9481 39.7908 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.04 0.22 0.07 0.05 0.23 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.02 -0.09 0.02 -0.01 0.00 0.00 0.00 3 1 -0.07 0.20 0.06 0.11 -0.35 -0.12 0.00 0.00 0.00 4 1 0.08 0.00 -0.01 0.88 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.03 0.01 0.02 -0.05 -0.01 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 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.02 -0.22 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.12 0.28 -0.10 -0.02 -0.04 0.01 0.00 0.00 0.00 12 6 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.01 -0.16 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.27 0.59 -0.23 -0.01 -0.02 0.01 0.00 0.00 0.00 15 1 -0.18 0.34 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.89 0.45 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 -- 893.973061646.651101984.26541 X 0.99834 -0.05271 -0.02338 Y 0.05181 0.99795 -0.03759 Z 0.02531 0.03632 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09689 0.05260 0.04365 Rotational constants (GHZ): 2.01879 1.09601 0.90953 Zero-point vibrational energy 435708.1 (Joules/Mol) 104.13673 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.86 120.53 139.07 172.73 253.57 (Kelvin) 293.50 315.60 361.09 388.95 403.82 423.06 514.11 659.09 716.27 825.82 941.75 1093.60 1211.01 1324.05 1334.90 1404.14 1470.45 1514.47 1523.88 1614.97 1650.29 1680.45 1729.43 1838.29 1876.06 1912.42 1932.61 1980.97 2001.77 2035.42 2041.18 2050.54 2055.11 2136.33 2146.86 2166.57 2176.06 2179.13 4391.30 4394.96 4403.98 4428.57 4438.08 4478.79 4503.93 4512.74 4517.52 4538.90 5501.60 Zero-point correction= 0.165952 (Hartree/Particle) Thermal correction to Energy= 0.177026 Thermal correction to Enthalpy= 0.177970 Thermal correction to Gibbs Free Energy= 0.128582 Sum of electronic and zero-point Energies= -497.696630 Sum of electronic and thermal Energies= -497.685557 Sum of electronic and thermal Enthalpies= -497.684613 Sum of electronic and thermal Free Energies= -497.734001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.085 38.473 103.946 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.459 Vibrational 109.308 32.512 32.496 Vibration 1 0.597 1.973 4.445 Vibration 2 0.601 1.960 3.801 Vibration 3 0.603 1.952 3.521 Vibration 4 0.609 1.933 3.100 Vibration 5 0.628 1.872 2.368 Vibration 6 0.640 1.834 2.097 Vibration 7 0.647 1.812 1.964 Vibration 8 0.663 1.761 1.724 Vibration 9 0.674 1.728 1.594 Vibration 10 0.680 1.709 1.530 Vibration 11 0.689 1.685 1.451 Vibration 12 0.732 1.560 1.134 Vibration 13 0.816 1.343 0.772 Vibration 14 0.853 1.255 0.664 Vibration 15 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.718884D-59 -59.143341 -136.182576 Total V=0 0.154639D+18 17.189318 39.579868 Vib (Bot) 0.952240D-73 -73.021254 -168.137650 Vib (Bot) 1 0.342042D+01 0.534079 1.229763 Vib (Bot) 2 0.245696D+01 0.390398 0.898925 Vib (Bot) 3 0.212463D+01 0.327283 0.753597 Vib (Bot) 4 0.170221D+01 0.231013 0.531926 Vib (Bot) 5 0.114110D+01 0.057323 0.131990 Vib (Bot) 6 0.975948D+00 -0.010573 -0.024346 Vib (Bot) 7 0.902013D+00 -0.044787 -0.103127 Vib (Bot) 8 0.777308D+00 -0.109407 -0.251919 Vib (Bot) 9 0.714785D+00 -0.145824 -0.335773 Vib (Bot) 10 0.684765D+00 -0.164459 -0.378680 Vib (Bot) 11 0.648913D+00 -0.187813 -0.432456 Vib (Bot) 12 0.513860D+00 -0.289155 -0.665804 Vib (Bot) 13 0.371880D+00 -0.429597 -0.989183 Vib (Bot) 14 0.330774D+00 -0.480469 -1.106321 Vib (Bot) 15 0.267088D+00 -0.573346 -1.320178 Vib (V=0) 0.204836D+04 3.311406 7.624794 Vib (V=0) 1 0.395677D+01 0.597341 1.375428 Vib (V=0) 2 0.300732D+01 0.478180 1.101050 Vib (V=0) 3 0.268267D+01 0.428567 0.986812 Vib (V=0) 4 0.227412D+01 0.356814 0.821594 Vib (V=0) 5 0.174583D+01 0.242003 0.557232 Vib (V=0) 6 0.159657D+01 0.203189 0.467860 Vib (V=0) 7 0.153132D+01 0.185067 0.426132 Vib (V=0) 8 0.142423D+01 0.153581 0.353634 Vib (V=0) 9 0.137231D+01 0.137451 0.316493 Vib (V=0) 10 0.134788D+01 0.129652 0.298534 Vib (V=0) 11 0.131920D+01 0.120311 0.277025 Vib (V=0) 12 0.121697D+01 0.085281 0.196368 Vib (V=0) 13 0.112313D+01 0.050431 0.116122 Vib (V=0) 14 0.109951D+01 0.041199 0.094864 Vib (V=0) 15 0.106686D+01 0.028109 0.064724 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.611800D+06 5.786609 13.324160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005256 -0.000003040 -0.000012447 2 6 0.000003357 -0.000003899 0.000009996 3 1 -0.000000889 0.000007070 0.000002182 4 1 0.000012925 -0.000001980 -0.000000400 5 6 -0.000011868 -0.000009061 0.000007883 6 1 0.000006948 -0.000005330 -0.000005751 7 6 -0.000008698 0.000065796 -0.000000553 8 1 -0.000005909 -0.000010198 -0.000006436 9 6 -0.000008113 -0.000007643 -0.000010856 10 1 0.000001854 -0.000002033 0.000008894 11 1 0.000001071 0.000013765 0.000001447 12 6 0.000015854 -0.000002112 -0.000000059 13 1 -0.000001650 0.000001830 -0.000011398 14 1 -0.000002442 -0.000011780 0.000004631 15 1 0.000001723 0.000008623 0.000007400 16 8 0.000002996 0.000005059 0.000000690 17 8 0.000007338 0.000039256 -0.000022913 18 1 -0.000001112 -0.000039879 0.000020539 19 8 -0.000004451 -0.000047595 -0.000005147 20 8 -0.000003679 0.000003152 0.000012298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065796 RMS 0.000014940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044262 RMS 0.000008787 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 --- 0.00167 0.00202 0.00280 0.00486 0.00546 Eigenvalues --- 0.00752 0.00887 0.03472 0.03768 0.03812 Eigenvalues --- 0.04166 0.04434 0.04548 0.04568 0.04590 Eigenvalues --- 0.05291 0.05716 0.06722 0.06985 0.07400 Eigenvalues --- 0.10655 0.12311 0.12365 0.12961 0.14016 Eigenvalues --- 0.14530 0.15987 0.16952 0.17768 0.18292 Eigenvalues --- 0.19151 0.19963 0.21392 0.24668 0.27097 Eigenvalues --- 0.28616 0.29852 0.30989 0.32093 0.32741 Eigenvalues --- 0.33717 0.33909 0.34066 0.34156 0.34224 Eigenvalues --- 0.34399 0.34523 0.34842 0.35074 0.35108 Eigenvalues --- 0.35351 0.43438 0.52422 0.54025 Angle between quadratic step and forces= 62.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017668 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00001 0.00000 -0.00004 -0.00004 2.06006 R2 2.05888 -0.00001 0.00000 -0.00003 -0.00003 2.05885 R3 2.05516 -0.00001 0.00000 -0.00004 -0.00004 2.05512 R4 2.86840 0.00000 0.00000 -0.00002 -0.00002 2.86839 R5 2.06658 -0.00001 0.00000 -0.00002 -0.00002 2.06656 R6 2.88033 -0.00001 0.00000 -0.00001 -0.00001 2.88032 R7 2.68745 0.00000 0.00000 -0.00002 -0.00002 2.68744 R8 2.06238 -0.00001 0.00000 -0.00002 -0.00002 2.06236 R9 2.86717 0.00001 0.00000 0.00006 0.00006 2.86723 R10 2.75749 -0.00004 0.00000 -0.00024 -0.00024 2.75725 R11 2.05980 -0.00001 0.00000 -0.00003 -0.00003 2.05977 R12 2.06042 -0.00001 0.00000 -0.00004 -0.00004 2.06038 R13 2.87872 0.00001 0.00000 0.00003 0.00003 2.87875 R14 2.06222 -0.00001 0.00000 -0.00003 -0.00003 2.06219 R15 2.05835 -0.00001 0.00000 -0.00004 -0.00004 2.05831 R16 2.05808 -0.00001 0.00000 -0.00003 -0.00003 2.05805 R17 2.68689 -0.00001 0.00000 -0.00002 -0.00002 2.68687 R18 1.81972 -0.00004 0.00000 -0.00008 -0.00008 1.81964 R19 2.45548 0.00001 0.00000 0.00005 0.00005 2.45553 A1 1.90083 0.00000 0.00000 0.00000 0.00000 1.90083 A2 1.89093 0.00000 0.00000 0.00000 0.00000 1.89092 A3 1.92524 0.00000 0.00000 -0.00001 -0.00001 1.92524 A4 1.89067 0.00000 0.00000 -0.00001 -0.00001 1.89067 A5 1.94290 0.00000 0.00000 0.00000 0.00000 1.94291 A6 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A7 1.91532 0.00000 0.00000 0.00005 0.00005 1.91537 A8 1.96843 -0.00001 0.00000 -0.00003 -0.00003 1.96840 A9 1.95541 0.00001 0.00000 0.00007 0.00007 1.95548 A10 1.87107 0.00000 0.00000 -0.00003 -0.00003 1.87103 A11 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931 A12 1.85071 -0.00001 0.00000 -0.00005 -0.00005 1.85066 A13 1.88329 0.00000 0.00000 -0.00004 -0.00004 1.88325 A14 2.02493 -0.00001 0.00000 -0.00008 -0.00008 2.02485 A15 1.90755 0.00001 0.00000 0.00009 0.00009 1.90764 A16 1.94063 0.00000 0.00000 -0.00010 -0.00010 1.94052 A17 1.84805 0.00000 0.00000 0.00013 0.00013 1.84819 A18 1.85127 0.00000 0.00000 0.00003 0.00003 1.85131 A19 1.89647 0.00000 0.00000 0.00003 0.00003 1.89650 A20 1.88364 -0.00001 0.00000 -0.00009 -0.00009 1.88355 A21 1.96917 0.00001 0.00000 0.00004 0.00004 1.96921 A22 1.85760 0.00000 0.00000 0.00002 0.00002 1.85761 A23 1.93292 0.00000 0.00000 0.00002 0.00002 1.93294 A24 1.92001 0.00000 0.00000 -0.00002 -0.00002 1.91998 A25 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A26 1.94163 0.00000 0.00000 0.00002 0.00002 1.94165 A27 1.93085 0.00001 0.00000 0.00003 0.00003 1.93088 A28 1.88427 0.00000 0.00000 -0.00001 -0.00001 1.88425 A29 1.88268 0.00000 0.00000 -0.00003 -0.00003 1.88265 A30 1.88386 0.00000 0.00000 -0.00002 -0.00002 1.88384 A31 1.88460 0.00000 0.00000 0.00001 0.00001 1.88461 A32 1.76623 0.00001 0.00000 0.00003 0.00003 1.76626 A33 1.95756 -0.00002 0.00000 -0.00005 -0.00005 1.95751 D1 -1.01276 0.00000 0.00000 0.00010 0.00010 -1.01266 D2 1.07190 0.00000 0.00000 0.00007 0.00007 1.07198 D3 -3.12463 0.00000 0.00000 0.00004 0.00004 -3.12459 D4 -3.12501 0.00000 0.00000 0.00011 0.00011 -3.12491 D5 -1.04034 0.00000 0.00000 0.00008 0.00008 -1.04027 D6 1.04631 0.00000 0.00000 0.00004 0.00004 1.04635 D7 1.06736 0.00000 0.00000 0.00010 0.00010 1.06746 D8 -3.13116 0.00000 0.00000 0.00007 0.00007 -3.13109 D9 -1.04451 0.00000 0.00000 0.00004 0.00004 -1.04447 D10 -0.88676 0.00001 0.00000 -0.00001 -0.00001 -0.88677 D11 1.30328 0.00000 0.00000 -0.00024 -0.00024 1.30303 D12 -2.88866 0.00000 0.00000 -0.00019 -0.00019 -2.88885 D13 1.22334 0.00001 0.00000 0.00001 0.00001 1.22335 D14 -2.86981 0.00000 0.00000 -0.00023 -0.00023 -2.87004 D15 -0.77856 0.00000 0.00000 -0.00017 -0.00017 -0.77874 D16 -3.03295 0.00000 0.00000 -0.00005 -0.00005 -3.03300 D17 -0.84292 -0.00001 0.00000 -0.00028 -0.00028 -0.84320 D18 1.24833 -0.00001 0.00000 -0.00023 -0.00023 1.24810 D19 1.21264 0.00001 0.00000 0.00001 0.00001 1.21265 D20 -0.90844 0.00000 0.00000 -0.00009 -0.00009 -0.90853 D21 -2.91614 0.00000 0.00000 -0.00002 -0.00002 -2.91616 D22 1.14694 0.00000 0.00000 -0.00001 -0.00001 1.14693 D23 -0.86066 0.00001 0.00000 0.00000 0.00000 -0.86066 D24 -2.98570 0.00001 0.00000 0.00007 0.00007 -2.98563 D25 -2.97569 0.00000 0.00000 -0.00021 -0.00021 -2.97590 D26 1.29990 0.00000 0.00000 -0.00020 -0.00020 1.29969 D27 -0.82514 0.00000 0.00000 -0.00014 -0.00014 -0.82528 D28 -0.97455 0.00000 0.00000 -0.00009 -0.00009 -0.97464 D29 -2.98215 0.00000 0.00000 -0.00008 -0.00008 -2.98223 D30 1.17600 0.00000 0.00000 -0.00002 -0.00002 1.17598 D31 1.23982 0.00001 0.00000 0.00021 0.00021 1.24003 D32 -0.78468 0.00000 0.00000 0.00015 0.00015 -0.78453 D33 -2.84825 0.00000 0.00000 0.00019 0.00019 -2.84807 D34 1.04534 0.00000 0.00000 -0.00015 -0.00015 1.04519 D35 -1.05396 0.00000 0.00000 -0.00015 -0.00015 -1.05411 D36 3.13546 0.00000 0.00000 -0.00016 -0.00016 3.13530 D37 -3.10769 0.00000 0.00000 -0.00007 -0.00007 -3.10776 D38 1.07619 0.00000 0.00000 -0.00006 -0.00006 1.07613 D39 -1.01757 0.00000 0.00000 -0.00008 -0.00008 -1.01765 D40 -1.05903 0.00000 0.00000 -0.00005 -0.00005 -1.05908 D41 3.12485 0.00000 0.00000 -0.00005 -0.00005 3.12480 D42 1.03109 0.00000 0.00000 -0.00006 -0.00006 1.03103 D43 1.85057 0.00000 0.00000 -0.00007 -0.00007 1.85050 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.812613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5242 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4221 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5172 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4592 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5234 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4218 -DE/DX = 0.0 ! ! R18 R(17,18) 0.963 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9098 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3421 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3084 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.3277 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3201 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5604 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.7397 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.7829 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0367 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2043 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8232 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.0379 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9047 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.0202 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.2946 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.1897 -DE/DX = 0.0 ! ! A17 A(8,7,19) 105.8857 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0702 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.6597 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.9245 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.825 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4325 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.7484 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0083 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0587 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2472 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6295 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9606 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8695 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9372 -DE/DX = 0.0 ! ! A31 A(5,16,17) 107.9794 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1975 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.1598 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.027 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.4156 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.0281 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -179.05 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.6074 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.9489 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.1552 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.4022 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.8459 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -50.8076 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 74.6723 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -165.5081 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 70.0921 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -164.4281 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -44.6084 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -173.7754 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -48.2956 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 71.524 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 69.4794 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -52.0497 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.0825 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 65.7146 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -49.3123 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -171.0681 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.4944 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.4787 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -47.2771 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -55.8376 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -170.8645 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 67.3797 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 71.0362 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -44.9589 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -163.1929 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8935 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.3876 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.6486 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.0575 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.6614 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.3024 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.678 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.0409 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.0771 -DE/DX = 0.0 ! ! 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9,-0.00000707,-0.00000218,-0.00001293,0.00000198,0.00000040,0.00001187 ,0.00000906,-0.00000788,-0.00000695,0.00000533,0.00000575,0.00000870,- 0.00006580,0.00000055,0.00000591,0.00001020,0.00000644,0.00000811,0.00 000764,0.00001086,-0.00000185,0.00000203,-0.00000889,-0.00000107,-0.00 001376,-0.00000145,-0.00001585,0.00000211,0.00000006,0.00000165,-0.000 00183,0.00001140,0.00000244,0.00001178,-0.00000463,-0.00000172,-0.0000 0862,-0.00000740,-0.00000300,-0.00000506,-0.00000069,-0.00000734,-0.00 003926,0.00002291,0.00000111,0.00003988,-0.00002054,0.00000445,0.00004 760,0.00000515,0.00000368,-0.00000315,-0.00001230\\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 2 days 14 hours 56 minutes 54.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:58:56 2017.