Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224637/Gau-51606.inp" -scrdir="/scratch/7224637/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51617. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r003.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 -0.11908 2.89506 -0.16881 6 -0.87692 2.26343 0.3038 1 -0.73396 2.29772 1.39002 1 -1.86285 2.67743 0.07485 6 -0.80702 0.82665 -0.21865 1 -0.92362 0.8051 -1.30817 6 0.50394 0.12 0.18351 1 0.55191 0.02488 1.27297 6 1.77678 0.73899 -0.39687 1 1.82115 1.78515 -0.0735 1 1.69911 0.75113 -1.4926 6 3.05948 0.01724 0.036 1 3.06913 -1.02305 -0.30385 1 3.16398 0.0166 1.128 1 3.93867 0.51792 -0.38434 8 -1.94445 0.16646 0.35851 8 -2.40685 -0.87281 -0.5445 1 -2.02845 -1.67054 -0.12704 8 0.45753 -1.26193 -0.3294 8 0.07956 -2.14113 0.58361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0936 estimate D2E/DX2 ! ! R4 R(2,5) 1.5304 estimate D2E/DX2 ! ! R5 R(5,6) 1.096 estimate D2E/DX2 ! ! R6 R(5,7) 1.5426 estimate D2E/DX2 ! ! R7 R(5,16) 1.4362 estimate D2E/DX2 ! ! R8 R(7,8) 1.0947 estimate D2E/DX2 ! ! R9 R(7,9) 1.5297 estimate D2E/DX2 ! ! R10 R(7,19) 1.4748 estimate D2E/DX2 ! ! R11 R(9,10) 1.0959 estimate D2E/DX2 ! ! R12 R(9,11) 1.0985 estimate D2E/DX2 ! ! R13 R(9,12) 1.5341 estimate D2E/DX2 ! ! R14 R(12,13) 1.0944 estimate D2E/DX2 ! ! R15 R(12,14) 1.097 estimate D2E/DX2 ! ! R16 R(12,15) 1.0956 estimate D2E/DX2 ! ! R17 R(16,17) 1.4523 estimate D2E/DX2 ! ! R18 R(17,18) 0.9766 estimate D2E/DX2 ! ! R19 R(19,20) 1.3227 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6459 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3941 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.2812 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2533 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2046 estimate D2E/DX2 ! ! A6 A(4,2,5) 108.9732 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6692 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3259 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.9627 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.9118 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.8306 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.959 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.6639 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.0137 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.1697 estimate D2E/DX2 ! ! A16 A(8,7,9) 112.1047 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.4319 estimate D2E/DX2 ! ! A18 A(9,7,19) 105.8667 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.9392 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.9093 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.4698 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6566 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.39 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2275 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.527 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1493 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3468 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9212 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.9489 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8025 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.3429 estimate D2E/DX2 ! ! A32 A(16,17,18) 101.2661 estimate D2E/DX2 ! ! A33 A(7,19,20) 113.0662 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.1786 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.0803 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -173.2554 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.4537 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.1948 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 65.4695 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.2943 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -174.4468 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.7825 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 63.843 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -63.5803 estimate D2E/DX2 ! ! D12 D(2,5,7,19) 178.3421 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -172.4746 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 60.1021 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -57.9754 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -53.2984 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 179.2783 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 61.2007 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 149.3223 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 31.3038 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -89.1148 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 58.0528 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -57.3748 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 179.4522 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -68.1255 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 176.4469 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 53.2739 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 177.4169 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 61.9893 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -61.1837 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -97.8519 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 19.4066 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 138.373 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.6177 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -58.8644 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.4087 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.7988 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.7191 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.8252 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.8284 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.6894 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.1452 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 100.9441 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 -0.119076 2.895059 -0.168811 2 6 0 -0.876918 2.263432 0.303800 3 1 0 -0.733956 2.297718 1.390020 4 1 0 -1.862848 2.677433 0.074848 5 6 0 -0.807016 0.826646 -0.218648 6 1 0 -0.923616 0.805096 -1.308173 7 6 0 0.503943 0.119996 0.183512 8 1 0 0.551909 0.024879 1.272971 9 6 0 1.776780 0.738992 -0.396874 10 1 0 1.821147 1.785154 -0.073496 11 1 0 1.699109 0.751134 -1.492596 12 6 0 3.059478 0.017242 0.035998 13 1 0 3.069130 -1.023050 -0.303845 14 1 0 3.163981 0.016599 1.128001 15 1 0 3.938666 0.517916 -0.384339 16 8 0 -1.944446 0.166462 0.358505 17 8 0 -2.406847 -0.872808 -0.544502 18 1 0 -2.028452 -1.670536 -0.127039 19 8 0 0.457533 -1.261932 -0.329395 20 8 0 0.079560 -2.141128 0.583608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093910 0.000000 3 H 1.779002 1.096124 0.000000 4 H 1.774111 1.093560 1.774333 0.000000 5 C 2.180385 1.530422 2.181101 2.150891 0.000000 6 H 2.512643 2.174254 3.089359 2.510090 1.095958 7 C 2.865878 2.552560 2.780383 3.486258 1.542628 8 H 3.281294 2.827005 2.613991 3.781877 2.171275 9 C 2.880088 3.139582 3.453464 4.150538 2.591418 10 H 2.237284 2.765982 2.988838 3.793414 2.801258 11 H 3.107188 3.485685 4.076911 4.342240 2.812349 12 C 4.292666 4.540077 4.628616 5.595303 3.958504 13 H 5.053164 5.171218 5.325424 6.177491 4.295712 14 H 4.554747 4.696427 4.523944 5.784305 4.270651 15 H 4.707710 5.168192 5.305605 6.207409 4.758599 16 O 3.324948 2.353697 2.659241 2.528259 1.436209 17 O 4.424010 3.591142 4.073472 3.644687 2.356647 18 H 4.948951 4.121621 4.441197 4.355803 2.781405 19 O 4.199862 3.822288 4.128818 4.589791 2.444076 20 O 5.095956 4.515893 4.584262 5.220183 3.199580 6 7 8 9 10 6 H 0.000000 7 C 2.175411 0.000000 8 H 3.073795 1.094655 0.000000 9 C 2.850785 1.529744 2.190582 0.000000 10 H 3.165227 2.138652 2.553920 1.095900 0.000000 11 H 2.629755 2.153159 3.080889 1.098539 1.760095 12 C 4.276979 2.561850 2.796080 1.534150 2.161242 13 H 4.504755 2.850308 3.149747 2.187148 3.081644 14 H 4.823393 2.824633 2.616105 2.184358 2.524794 15 H 4.957593 3.504014 3.802616 2.173196 2.487248 16 O 2.056152 2.455074 2.662345 3.840040 4.121466 17 O 2.366121 3.160437 3.586543 4.485803 5.016228 18 H 2.957109 3.116965 3.390092 4.512031 5.173400 19 O 2.671738 1.474772 2.057272 2.397637 3.348083 20 O 3.642174 2.335136 2.321620 3.483819 4.345181 11 12 13 14 15 11 H 0.000000 12 C 2.173891 0.000000 13 H 2.537285 1.094438 0.000000 14 H 3.090780 1.096992 1.772019 0.000000 15 H 2.509629 1.095595 1.771200 1.771617 0.000000 16 O 4.128427 5.016526 5.195151 5.168231 5.940231 17 O 4.516076 5.568651 5.483321 5.884083 6.498100 18 H 4.650155 5.363041 5.141580 5.602045 6.360977 19 O 2.635713 2.922313 2.622624 3.329190 3.910136 20 O 3.911361 3.719993 3.312884 3.803394 4.785409 16 17 18 19 20 16 O 0.000000 17 O 1.452349 0.000000 18 H 1.901939 0.976641 0.000000 19 O 2.878023 2.898683 2.527455 0.000000 20 O 3.077701 3.010563 2.273805 1.322658 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 -0.119076 2.895059 -0.168811 2 6 0 -0.876918 2.263432 0.303800 3 1 0 -0.733956 2.297718 1.390020 4 1 0 -1.862848 2.677433 0.074848 5 6 0 -0.807016 0.826646 -0.218648 6 1 0 -0.923616 0.805096 -1.308173 7 6 0 0.503943 0.119996 0.183512 8 1 0 0.551909 0.024879 1.272971 9 6 0 1.776780 0.738992 -0.396874 10 1 0 1.821147 1.785154 -0.073496 11 1 0 1.699109 0.751134 -1.492596 12 6 0 3.059478 0.017242 0.035998 13 1 0 3.069130 -1.023050 -0.303845 14 1 0 3.163981 0.016599 1.128001 15 1 0 3.938666 0.517916 -0.384339 16 8 0 -1.944446 0.166462 0.358505 17 8 0 -2.406847 -0.872808 -0.544502 18 1 0 -2.028452 -1.670536 -0.127039 19 8 0 0.457533 -1.261932 -0.329395 20 8 0 0.079560 -2.141128 0.583608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0720498 1.2500645 0.8508199 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 503.8601784069 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 = 503.8481749307 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-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) = -497.859542121 A.U. after 20 cycles NFock= 20 Conv=0.43D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.38203 -19.33272 -19.31719 -19.30829 -10.36676 Alpha occ. eigenvalues -- -10.36313 -10.31289 -10.29896 -10.29161 -1.30198 Alpha occ. eigenvalues -- -1.22193 -1.02862 -0.99384 -0.89474 -0.85952 Alpha occ. eigenvalues -- -0.79179 -0.72773 -0.69848 -0.63937 -0.62236 Alpha occ. eigenvalues -- -0.61467 -0.58402 -0.55442 -0.54494 -0.53589 Alpha occ. eigenvalues -- -0.53121 -0.49741 -0.49014 -0.48622 -0.46030 Alpha occ. eigenvalues -- -0.45649 -0.44692 -0.44099 -0.39238 -0.38712 Alpha occ. eigenvalues -- -0.37553 -0.35496 Alpha virt. eigenvalues -- 0.02587 0.03468 0.03625 0.04382 0.05307 Alpha virt. eigenvalues -- 0.05668 0.05748 0.06035 0.06652 0.07715 Alpha virt. eigenvalues -- 0.08010 0.09022 0.10270 0.10730 0.11113 Alpha virt. eigenvalues -- 0.11291 0.11525 0.12424 0.12669 0.12967 Alpha virt. eigenvalues -- 0.13303 0.13841 0.14171 0.14474 0.15196 Alpha virt. eigenvalues -- 0.15523 0.15984 0.16138 0.16503 0.16964 Alpha virt. eigenvalues -- 0.18069 0.18906 0.19487 0.19876 0.20260 Alpha virt. eigenvalues -- 0.20439 0.21071 0.21200 0.22044 0.22445 Alpha virt. eigenvalues -- 0.23261 0.23526 0.24385 0.24958 0.25617 Alpha virt. eigenvalues -- 0.25707 0.26353 0.26848 0.27058 0.27596 Alpha virt. eigenvalues -- 0.27826 0.28480 0.28734 0.29346 0.30106 Alpha virt. eigenvalues -- 0.30852 0.31005 0.31793 0.32206 0.33408 Alpha virt. eigenvalues -- 0.33648 0.34027 0.34344 0.35138 0.35878 Alpha virt. eigenvalues -- 0.36080 0.36637 0.37055 0.37542 0.37890 Alpha virt. eigenvalues -- 0.37950 0.38170 0.38753 0.39335 0.39466 Alpha virt. eigenvalues -- 0.40516 0.41135 0.41303 0.41888 0.42114 Alpha virt. eigenvalues -- 0.42844 0.43019 0.43815 0.43846 0.44394 Alpha virt. eigenvalues -- 0.44931 0.45016 0.45440 0.45749 0.46600 Alpha virt. eigenvalues -- 0.46796 0.47695 0.48317 0.48886 0.49930 Alpha virt. eigenvalues -- 0.50321 0.51099 0.51422 0.52239 0.52404 Alpha virt. eigenvalues -- 0.53001 0.53768 0.53967 0.54379 0.54629 Alpha virt. eigenvalues -- 0.55547 0.55979 0.56327 0.57357 0.57476 Alpha virt. eigenvalues -- 0.59144 0.59610 0.60561 0.60662 0.61515 Alpha virt. eigenvalues -- 0.61904 0.62231 0.63064 0.63548 0.64829 Alpha virt. eigenvalues -- 0.65797 0.66826 0.67617 0.67812 0.68535 Alpha virt. eigenvalues -- 0.69797 0.70722 0.71320 0.71873 0.72599 Alpha virt. eigenvalues -- 0.73561 0.73883 0.74574 0.75690 0.76099 Alpha virt. eigenvalues -- 0.76217 0.77717 0.78409 0.79011 0.79604 Alpha virt. eigenvalues -- 0.80653 0.81198 0.81572 0.82204 0.82995 Alpha virt. eigenvalues -- 0.84020 0.84232 0.84519 0.84881 0.85775 Alpha virt. eigenvalues -- 0.86208 0.86415 0.87237 0.87581 0.87823 Alpha virt. eigenvalues -- 0.88554 0.89835 0.90441 0.90754 0.91683 Alpha virt. eigenvalues -- 0.91910 0.93309 0.93362 0.93719 0.94147 Alpha virt. eigenvalues -- 0.95035 0.95552 0.96478 0.97647 0.97933 Alpha virt. eigenvalues -- 0.98609 0.99095 1.00177 1.00487 1.00993 Alpha virt. eigenvalues -- 1.01662 1.02500 1.02669 1.03153 1.04542 Alpha virt. eigenvalues -- 1.04752 1.05559 1.06382 1.07062 1.07915 Alpha virt. eigenvalues -- 1.08294 1.08735 1.09420 1.10962 1.11238 Alpha virt. eigenvalues -- 1.11667 1.12499 1.12669 1.13510 1.13652 Alpha virt. eigenvalues -- 1.14222 1.15257 1.15683 1.16154 1.17613 Alpha virt. eigenvalues -- 1.18682 1.18785 1.19203 1.20470 1.21261 Alpha virt. eigenvalues -- 1.22053 1.22772 1.23342 1.25051 1.25437 Alpha virt. eigenvalues -- 1.25859 1.26512 1.26951 1.27964 1.29651 Alpha virt. eigenvalues -- 1.30219 1.31117 1.31922 1.32675 1.34117 Alpha virt. eigenvalues -- 1.34628 1.35813 1.35942 1.36869 1.37449 Alpha virt. eigenvalues -- 1.38038 1.39892 1.40462 1.41228 1.41594 Alpha virt. eigenvalues -- 1.43109 1.44089 1.44865 1.45906 1.46064 Alpha virt. eigenvalues -- 1.47339 1.47843 1.48746 1.49786 1.50161 Alpha virt. eigenvalues -- 1.50868 1.51707 1.52458 1.52868 1.53869 Alpha virt. eigenvalues -- 1.54463 1.54822 1.55178 1.56438 1.56634 Alpha virt. eigenvalues -- 1.57356 1.58361 1.59159 1.59419 1.60113 Alpha virt. eigenvalues -- 1.61045 1.61159 1.61548 1.62689 1.63035 Alpha virt. eigenvalues -- 1.64013 1.64670 1.65940 1.66908 1.68029 Alpha virt. eigenvalues -- 1.68563 1.68902 1.69340 1.71456 1.71786 Alpha virt. eigenvalues -- 1.72438 1.73475 1.73980 1.74480 1.75684 Alpha virt. eigenvalues -- 1.76165 1.77564 1.78405 1.79117 1.79385 Alpha virt. eigenvalues -- 1.80377 1.80566 1.82292 1.82672 1.83005 Alpha virt. eigenvalues -- 1.84219 1.85134 1.86568 1.87119 1.88515 Alpha virt. eigenvalues -- 1.89430 1.90653 1.91519 1.92048 1.93687 Alpha virt. eigenvalues -- 1.94645 1.96178 1.97580 1.98891 1.99704 Alpha virt. eigenvalues -- 1.99886 2.00768 2.02471 2.04075 2.04728 Alpha virt. eigenvalues -- 2.06179 2.07091 2.07935 2.09639 2.09922 Alpha virt. eigenvalues -- 2.10787 2.11221 2.12141 2.12670 2.13885 Alpha virt. eigenvalues -- 2.15420 2.15958 2.16839 2.17652 2.18310 Alpha virt. eigenvalues -- 2.19667 2.20288 2.21836 2.22629 2.23277 Alpha virt. eigenvalues -- 2.24981 2.25763 2.26798 2.27834 2.28769 Alpha virt. eigenvalues -- 2.29624 2.30706 2.33567 2.34101 2.34941 Alpha virt. eigenvalues -- 2.36194 2.36613 2.39121 2.39785 2.41851 Alpha virt. eigenvalues -- 2.43004 2.43862 2.45474 2.46976 2.48318 Alpha virt. eigenvalues -- 2.48997 2.50437 2.51451 2.52722 2.53513 Alpha virt. eigenvalues -- 2.58740 2.60215 2.60766 2.62367 2.65662 Alpha virt. eigenvalues -- 2.66623 2.67065 2.68936 2.69761 2.71352 Alpha virt. eigenvalues -- 2.73424 2.74196 2.77260 2.79459 2.80344 Alpha virt. eigenvalues -- 2.82745 2.83257 2.86420 2.88627 2.90116 Alpha virt. eigenvalues -- 2.93733 2.94331 2.96115 2.97153 3.00524 Alpha virt. eigenvalues -- 3.01669 3.02927 3.04705 3.05886 3.07910 Alpha virt. eigenvalues -- 3.10025 3.13783 3.14308 3.18150 3.20040 Alpha virt. eigenvalues -- 3.21389 3.22116 3.23310 3.25380 3.26095 Alpha virt. eigenvalues -- 3.28228 3.28605 3.28946 3.30424 3.32935 Alpha virt. eigenvalues -- 3.34932 3.35634 3.36557 3.40141 3.40371 Alpha virt. eigenvalues -- 3.41890 3.43787 3.45443 3.45592 3.46991 Alpha virt. eigenvalues -- 3.47635 3.49522 3.50691 3.51349 3.52282 Alpha virt. eigenvalues -- 3.53856 3.55879 3.56168 3.58083 3.58353 Alpha virt. eigenvalues -- 3.60023 3.62154 3.62723 3.64017 3.65343 Alpha virt. eigenvalues -- 3.66835 3.69627 3.70041 3.70984 3.71592 Alpha virt. eigenvalues -- 3.72344 3.73712 3.74582 3.75326 3.77671 Alpha virt. eigenvalues -- 3.78407 3.79707 3.80094 3.82520 3.83335 Alpha virt. eigenvalues -- 3.84529 3.87550 3.89528 3.89761 3.93170 Alpha virt. eigenvalues -- 3.94659 3.95629 3.97131 3.97448 3.98338 Alpha virt. eigenvalues -- 4.00398 4.01554 4.02301 4.04040 4.04299 Alpha virt. eigenvalues -- 4.05456 4.07021 4.07741 4.10198 4.11136 Alpha virt. eigenvalues -- 4.12765 4.13857 4.15162 4.16603 4.17335 Alpha virt. eigenvalues -- 4.17953 4.20472 4.21173 4.22199 4.23529 Alpha virt. eigenvalues -- 4.25244 4.27132 4.27828 4.29442 4.31878 Alpha virt. eigenvalues -- 4.34002 4.34388 4.36745 4.38085 4.39949 Alpha virt. eigenvalues -- 4.40910 4.43840 4.46942 4.47807 4.48434 Alpha virt. eigenvalues -- 4.49408 4.50929 4.52399 4.52832 4.54246 Alpha virt. eigenvalues -- 4.55523 4.56032 4.59486 4.59981 4.60692 Alpha virt. eigenvalues -- 4.62730 4.63850 4.65501 4.66774 4.68234 Alpha virt. eigenvalues -- 4.69397 4.69955 4.72741 4.76912 4.77951 Alpha virt. eigenvalues -- 4.79902 4.81728 4.82265 4.84598 4.85753 Alpha virt. eigenvalues -- 4.86762 4.89356 4.90248 4.91553 4.95535 Alpha virt. eigenvalues -- 4.96620 4.98380 4.98534 4.99948 5.01532 Alpha virt. eigenvalues -- 5.03977 5.04982 5.06692 5.07996 5.08593 Alpha virt. eigenvalues -- 5.09885 5.10521 5.13398 5.15338 5.16463 Alpha virt. eigenvalues -- 5.17476 5.18951 5.19848 5.21111 5.24751 Alpha virt. eigenvalues -- 5.25294 5.27422 5.27701 5.30760 5.32405 Alpha virt. eigenvalues -- 5.35603 5.38009 5.39522 5.42098 5.43780 Alpha virt. eigenvalues -- 5.46768 5.47497 5.48748 5.52650 5.54568 Alpha virt. eigenvalues -- 5.56580 5.59065 5.62843 5.65557 5.69489 Alpha virt. eigenvalues -- 5.70864 5.74217 5.78233 5.81701 5.84598 Alpha virt. eigenvalues -- 5.89329 5.90615 5.91220 5.92197 5.94860 Alpha virt. eigenvalues -- 5.96989 5.99172 6.00450 6.02699 6.05939 Alpha virt. eigenvalues -- 6.14397 6.18890 6.23387 6.25432 6.28791 Alpha virt. eigenvalues -- 6.31371 6.32617 6.35821 6.40583 6.43543 Alpha virt. eigenvalues -- 6.47635 6.48428 6.50445 6.52487 6.53571 Alpha virt. eigenvalues -- 6.55002 6.57301 6.59307 6.62197 6.62798 Alpha virt. eigenvalues -- 6.64957 6.67592 6.68821 6.72411 6.78580 Alpha virt. eigenvalues -- 6.79444 6.80292 6.83725 6.87791 6.90603 Alpha virt. eigenvalues -- 6.92101 6.93037 6.97046 6.98960 7.03671 Alpha virt. eigenvalues -- 7.05171 7.06912 7.10755 7.14109 7.16122 Alpha virt. eigenvalues -- 7.18944 7.20225 7.24586 7.27190 7.31528 Alpha virt. eigenvalues -- 7.38649 7.43228 7.47859 7.59755 7.72231 Alpha virt. eigenvalues -- 7.78336 7.86187 7.87941 8.14553 8.30488 Alpha virt. eigenvalues -- 8.32681 13.48705 14.96623 15.29265 15.39191 Alpha virt. eigenvalues -- 17.05495 17.25039 17.36965 17.86982 18.74178 Beta occ. eigenvalues -- -19.37266 -19.31715 -19.31638 -19.30825 -10.36705 Beta occ. eigenvalues -- -10.36284 -10.31277 -10.29892 -10.29160 -1.27348 Beta occ. eigenvalues -- -1.22145 -1.02580 -0.96940 -0.88208 -0.85904 Beta occ. eigenvalues -- -0.78555 -0.72654 -0.69545 -0.63443 -0.61150 Beta occ. eigenvalues -- -0.59243 -0.57428 -0.54397 -0.54242 -0.52979 Beta occ. eigenvalues -- -0.50115 -0.49435 -0.48704 -0.47832 -0.45588 Beta occ. eigenvalues -- -0.45149 -0.44466 -0.43977 -0.39048 -0.36531 Beta occ. eigenvalues -- -0.35445 Beta virt. eigenvalues -- -0.04744 0.02597 0.03491 0.03628 0.04402 Beta virt. eigenvalues -- 0.05319 0.05674 0.05815 0.06059 0.06657 Beta virt. eigenvalues -- 0.07732 0.08029 0.09036 0.10297 0.10799 Beta virt. eigenvalues -- 0.11186 0.11361 0.11567 0.12558 0.12714 Beta virt. eigenvalues -- 0.13047 0.13366 0.13894 0.14204 0.14666 Beta virt. eigenvalues -- 0.15240 0.15621 0.16044 0.16246 0.16670 Beta virt. eigenvalues -- 0.17007 0.18179 0.19051 0.19556 0.19886 Beta virt. eigenvalues -- 0.20303 0.20595 0.21129 0.21668 0.22137 Beta virt. eigenvalues -- 0.22594 0.23292 0.23774 0.24443 0.25059 Beta virt. eigenvalues -- 0.25734 0.25756 0.26376 0.26964 0.27165 Beta virt. eigenvalues -- 0.27639 0.27871 0.28543 0.28765 0.29445 Beta virt. eigenvalues -- 0.30147 0.30932 0.31064 0.31928 0.32283 Beta virt. eigenvalues -- 0.33436 0.33691 0.34050 0.34454 0.35180 Beta virt. eigenvalues -- 0.35906 0.36129 0.36677 0.37123 0.37555 Beta virt. eigenvalues -- 0.37904 0.37967 0.38224 0.38854 0.39395 Beta virt. eigenvalues -- 0.39494 0.40525 0.41163 0.41359 0.41944 Beta virt. eigenvalues -- 0.42183 0.42877 0.43064 0.43843 0.43892 Beta virt. eigenvalues -- 0.44383 0.44971 0.45043 0.45492 0.45761 Beta virt. eigenvalues -- 0.46614 0.46834 0.47734 0.48365 0.48921 Beta virt. eigenvalues -- 0.49938 0.50335 0.51242 0.51466 0.52254 Beta virt. eigenvalues -- 0.52461 0.53007 0.53821 0.53998 0.54422 Beta virt. eigenvalues -- 0.54661 0.55575 0.55999 0.56390 0.57391 Beta virt. eigenvalues -- 0.57546 0.59176 0.59646 0.60610 0.60704 Beta virt. eigenvalues -- 0.61595 0.62011 0.62316 0.63096 0.63570 Beta virt. eigenvalues -- 0.64901 0.65808 0.66914 0.67632 0.67932 Beta virt. eigenvalues -- 0.68628 0.69947 0.70742 0.71344 0.72008 Beta virt. eigenvalues -- 0.72628 0.73614 0.73904 0.74605 0.75715 Beta virt. eigenvalues -- 0.76120 0.76368 0.77904 0.78539 0.79056 Beta virt. eigenvalues -- 0.79714 0.80782 0.81286 0.81667 0.82331 Beta virt. eigenvalues -- 0.83081 0.84070 0.84276 0.84569 0.84965 Beta virt. eigenvalues -- 0.85828 0.86247 0.86468 0.87325 0.87650 Beta virt. eigenvalues -- 0.87904 0.88607 0.89935 0.90519 0.90899 Beta virt. eigenvalues -- 0.91802 0.91965 0.93353 0.93404 0.93834 Beta virt. eigenvalues -- 0.94190 0.95043 0.95678 0.96522 0.97706 Beta virt. eigenvalues -- 0.97997 0.98653 0.99203 1.00259 1.00546 Beta virt. eigenvalues -- 1.01094 1.01691 1.02534 1.02712 1.03225 Beta virt. eigenvalues -- 1.04682 1.04828 1.05591 1.06468 1.07142 Beta virt. eigenvalues -- 1.08027 1.08313 1.08821 1.09473 1.11020 Beta virt. eigenvalues -- 1.11297 1.11697 1.12516 1.12739 1.13557 Beta virt. eigenvalues -- 1.13778 1.14271 1.15347 1.15803 1.16208 Beta virt. eigenvalues -- 1.17628 1.18728 1.18889 1.19340 1.20548 Beta virt. eigenvalues -- 1.21295 1.22088 1.22795 1.23397 1.25119 Beta virt. eigenvalues -- 1.25512 1.25881 1.26557 1.26986 1.28049 Beta virt. eigenvalues -- 1.29686 1.30232 1.31194 1.31987 1.32731 Beta virt. eigenvalues -- 1.34149 1.34685 1.35850 1.36145 1.36984 Beta virt. eigenvalues -- 1.37512 1.38081 1.39949 1.40550 1.41364 Beta virt. eigenvalues -- 1.41715 1.43166 1.44176 1.45049 1.45951 Beta virt. eigenvalues -- 1.46231 1.47438 1.47875 1.48811 1.49920 Beta virt. eigenvalues -- 1.50421 1.50929 1.51764 1.52503 1.52892 Beta virt. eigenvalues -- 1.53934 1.54527 1.54938 1.55257 1.56514 Beta virt. eigenvalues -- 1.56704 1.57399 1.58440 1.59198 1.59508 Beta virt. eigenvalues -- 1.60140 1.61094 1.61212 1.61605 1.62768 Beta virt. eigenvalues -- 1.63127 1.64105 1.64738 1.66059 1.66950 Beta virt. eigenvalues -- 1.68077 1.68625 1.68980 1.69399 1.71563 Beta virt. eigenvalues -- 1.71969 1.72484 1.73587 1.74050 1.74525 Beta virt. eigenvalues -- 1.75743 1.76251 1.77650 1.78482 1.79252 Beta virt. eigenvalues -- 1.79475 1.80459 1.80685 1.82335 1.82776 Beta virt. eigenvalues -- 1.83056 1.84332 1.85188 1.86608 1.87210 Beta virt. eigenvalues -- 1.88549 1.89505 1.90694 1.91604 1.92112 Beta virt. eigenvalues -- 1.93745 1.94715 1.96238 1.97675 1.99185 Beta virt. eigenvalues -- 1.99798 1.99948 2.00836 2.02564 2.04154 Beta virt. eigenvalues -- 2.04847 2.06489 2.07282 2.08071 2.09791 Beta virt. eigenvalues -- 2.10109 2.11034 2.11557 2.12493 2.12941 Beta virt. eigenvalues -- 2.14055 2.15853 2.16626 2.17506 2.18063 Beta virt. eigenvalues -- 2.18724 2.20089 2.20548 2.21989 2.22937 Beta virt. eigenvalues -- 2.23568 2.25407 2.25888 2.26863 2.28168 Beta virt. eigenvalues -- 2.28939 2.29835 2.31100 2.33810 2.34360 Beta virt. eigenvalues -- 2.35094 2.36642 2.37253 2.39457 2.40104 Beta virt. eigenvalues -- 2.42086 2.43445 2.44190 2.45759 2.47456 Beta virt. eigenvalues -- 2.48491 2.49359 2.50687 2.51560 2.53033 Beta virt. eigenvalues -- 2.53767 2.59039 2.60422 2.61025 2.62549 Beta virt. eigenvalues -- 2.65859 2.66840 2.67290 2.69277 2.70009 Beta virt. eigenvalues -- 2.71523 2.73753 2.74382 2.77703 2.79731 Beta virt. eigenvalues -- 2.80544 2.82980 2.83521 2.86720 2.88938 Beta virt. eigenvalues -- 2.90388 2.93972 2.94560 2.96451 2.97319 Beta virt. eigenvalues -- 3.00750 3.01848 3.03057 3.05018 3.06302 Beta virt. eigenvalues -- 3.08205 3.10464 3.13975 3.14378 3.18352 Beta virt. eigenvalues -- 3.20121 3.21509 3.22203 3.23524 3.25422 Beta virt. eigenvalues -- 3.26179 3.28538 3.28674 3.29142 3.30789 Beta virt. eigenvalues -- 3.33240 3.35139 3.35856 3.36884 3.40547 Beta virt. eigenvalues -- 3.40632 3.41923 3.43833 3.45481 3.45760 Beta virt. eigenvalues -- 3.47098 3.47670 3.49644 3.50747 3.51482 Beta virt. eigenvalues -- 3.52413 3.53936 3.55915 3.56283 3.58155 Beta virt. eigenvalues -- 3.58446 3.60144 3.62223 3.62786 3.64063 Beta virt. eigenvalues -- 3.65374 3.66878 3.69663 3.70085 3.71037 Beta virt. eigenvalues -- 3.71632 3.72385 3.73754 3.74628 3.75368 Beta virt. eigenvalues -- 3.77728 3.78504 3.79750 3.80154 3.82554 Beta virt. eigenvalues -- 3.83377 3.84590 3.87651 3.89575 3.89849 Beta virt. eigenvalues -- 3.93199 3.94723 3.95676 3.97176 3.97560 Beta virt. eigenvalues -- 3.98381 4.00438 4.01659 4.02379 4.04141 Beta virt. eigenvalues -- 4.04328 4.05534 4.07064 4.07838 4.10319 Beta virt. eigenvalues -- 4.11206 4.12832 4.14028 4.15234 4.16712 Beta virt. eigenvalues -- 4.17391 4.18069 4.20632 4.21358 4.22270 Beta virt. eigenvalues -- 4.23595 4.25323 4.27170 4.27929 4.29597 Beta virt. eigenvalues -- 4.32009 4.34105 4.34493 4.36986 4.38375 Beta virt. eigenvalues -- 4.39988 4.41026 4.43925 4.47072 4.47910 Beta virt. eigenvalues -- 4.48510 4.49934 4.51353 4.52544 4.53209 Beta virt. eigenvalues -- 4.54400 4.55577 4.56614 4.59715 4.60017 Beta virt. eigenvalues -- 4.61180 4.62828 4.63947 4.65781 4.66865 Beta virt. eigenvalues -- 4.68324 4.69706 4.71060 4.73311 4.77033 Beta virt. eigenvalues -- 4.78515 4.79978 4.81830 4.82901 4.84730 Beta virt. eigenvalues -- 4.86016 4.86865 4.89390 4.90431 4.91628 Beta virt. eigenvalues -- 4.95649 4.96807 4.98467 4.98567 5.00515 Beta virt. eigenvalues -- 5.01678 5.04179 5.05097 5.06739 5.08010 Beta virt. eigenvalues -- 5.08698 5.09969 5.10582 5.13489 5.15388 Beta virt. eigenvalues -- 5.16529 5.17535 5.19043 5.19873 5.21155 Beta virt. eigenvalues -- 5.24839 5.25341 5.27505 5.27749 5.30898 Beta virt. eigenvalues -- 5.32454 5.35652 5.38040 5.39550 5.42198 Beta virt. eigenvalues -- 5.43822 5.46852 5.47580 5.48782 5.52687 Beta virt. eigenvalues -- 5.54599 5.56659 5.59104 5.62934 5.65600 Beta virt. eigenvalues -- 5.69774 5.70916 5.74316 5.78634 5.82187 Beta virt. eigenvalues -- 5.84670 5.89466 5.90644 5.91911 5.92377 Beta virt. eigenvalues -- 5.95004 5.97590 5.99931 6.00537 6.03223 Beta virt. eigenvalues -- 6.06934 6.14549 6.20193 6.24127 6.27208 Beta virt. eigenvalues -- 6.29863 6.33292 6.35267 6.36848 6.41324 Beta virt. eigenvalues -- 6.44779 6.48044 6.49505 6.51066 6.52718 Beta virt. eigenvalues -- 6.54413 6.56073 6.57847 6.59861 6.62993 Beta virt. eigenvalues -- 6.63708 6.66019 6.68837 6.70273 6.73314 Beta virt. eigenvalues -- 6.79092 6.80824 6.83695 6.88038 6.88390 Beta virt. eigenvalues -- 6.92165 6.93261 6.93830 6.97946 6.99776 Beta virt. eigenvalues -- 7.03970 7.05775 7.09094 7.11280 7.17757 Beta virt. eigenvalues -- 7.18327 7.20147 7.20728 7.26416 7.28457 Beta virt. eigenvalues -- 7.32046 7.39709 7.44021 7.50134 7.60267 Beta virt. eigenvalues -- 7.72339 7.78656 7.86963 7.89188 8.14580 Beta virt. eigenvalues -- 8.31257 8.32939 13.51397 14.96644 15.29730 Beta virt. eigenvalues -- 15.40103 17.05514 17.25063 17.36985 17.86993 Beta virt. eigenvalues -- 18.74198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375009 0.331400 -0.026193 -0.028895 0.013721 0.008717 2 C 0.331400 6.120358 0.368544 0.496337 -0.254164 -0.151588 3 H -0.026193 0.368544 0.390053 0.021266 0.002629 -0.001999 4 H -0.028895 0.496337 0.021266 0.421724 -0.081388 -0.047288 5 C 0.013721 -0.254164 0.002629 -0.081388 5.801644 0.451886 6 H 0.008717 -0.151588 -0.001999 -0.047288 0.451886 0.640710 7 C -0.006668 0.093552 -0.005800 0.019896 -0.123391 -0.141788 8 H 0.012584 -0.022058 -0.024147 -0.004421 -0.075615 -0.002620 9 C -0.004305 -0.008246 0.004725 -0.001892 0.021454 -0.003538 10 H -0.007848 -0.002827 0.000554 -0.000527 -0.014080 0.008676 11 H 0.001707 0.013484 0.001127 0.002152 -0.045298 -0.038736 12 C -0.002724 0.004971 0.001987 0.000241 -0.013865 0.004645 13 H -0.000495 -0.000016 -0.000028 0.000131 0.005991 0.001197 14 H 0.000063 0.000609 0.000420 -0.000081 -0.001559 0.000302 15 H -0.000463 -0.000394 0.000079 0.000021 0.002960 -0.000136 16 O -0.012987 0.033828 0.011546 0.050159 -0.097472 -0.097021 17 O 0.002178 -0.011756 -0.003798 -0.004595 -0.049567 -0.032516 18 H 0.000277 0.004429 -0.000272 -0.000561 -0.015133 0.005397 19 O 0.003502 0.013775 0.001436 -0.001986 -0.003775 0.028451 20 O -0.000204 -0.007609 -0.001906 -0.000219 0.028322 0.001237 7 8 9 10 11 12 1 H -0.006668 0.012584 -0.004305 -0.007848 0.001707 -0.002724 2 C 0.093552 -0.022058 -0.008246 -0.002827 0.013484 0.004971 3 H -0.005800 -0.024147 0.004725 0.000554 0.001127 0.001987 4 H 0.019896 -0.004421 -0.001892 -0.000527 0.002152 0.000241 5 C -0.123391 -0.075615 0.021454 -0.014080 -0.045298 -0.013865 6 H -0.141788 -0.002620 -0.003538 0.008676 -0.038736 0.004645 7 C 5.669385 0.194180 -0.115713 -0.038773 -0.052614 0.032245 8 H 0.194180 0.645191 -0.061041 0.004232 0.008023 -0.027800 9 C -0.115713 -0.061041 5.836695 0.378328 0.502295 0.001783 10 H -0.038773 0.004232 0.378328 0.403469 -0.046112 -0.010432 11 H -0.052614 0.008023 0.502295 -0.046112 0.538830 -0.056277 12 C 0.032245 -0.027800 0.001783 -0.010432 -0.056277 5.853673 13 H -0.016056 -0.001778 0.004469 0.002945 -0.009318 0.377976 14 H 0.002237 -0.014386 0.010062 -0.000519 -0.001845 0.384444 15 H 0.002194 -0.004259 -0.048463 -0.002720 -0.005899 0.438762 16 O 0.025473 0.031672 -0.005942 0.005154 0.000157 -0.001851 17 O 0.023738 -0.006448 -0.004462 -0.001714 0.001493 0.001360 18 H 0.021079 -0.004101 -0.003497 -0.000317 -0.000235 0.000910 19 O -0.010115 -0.074729 0.029826 -0.000568 0.000306 0.006818 20 O -0.108667 0.015364 -0.012205 -0.002137 0.001929 0.010803 13 14 15 16 17 18 1 H -0.000495 0.000063 -0.000463 -0.012987 0.002178 0.000277 2 C -0.000016 0.000609 -0.000394 0.033828 -0.011756 0.004429 3 H -0.000028 0.000420 0.000079 0.011546 -0.003798 -0.000272 4 H 0.000131 -0.000081 0.000021 0.050159 -0.004595 -0.000561 5 C 0.005991 -0.001559 0.002960 -0.097472 -0.049567 -0.015133 6 H 0.001197 0.000302 -0.000136 -0.097021 -0.032516 0.005397 7 C -0.016056 0.002237 0.002194 0.025473 0.023738 0.021079 8 H -0.001778 -0.014386 -0.004259 0.031672 -0.006448 -0.004101 9 C 0.004469 0.010062 -0.048463 -0.005942 -0.004462 -0.003497 10 H 0.002945 -0.000519 -0.002720 0.005154 -0.001714 -0.000317 11 H -0.009318 -0.001845 -0.005899 0.000157 0.001493 -0.000235 12 C 0.377976 0.384444 0.438762 -0.001851 0.001360 0.000910 13 H 0.345625 0.009891 -0.007990 -0.000368 0.000157 0.000247 14 H 0.009891 0.363907 -0.003709 -0.000059 0.000195 0.000033 15 H -0.007990 -0.003709 0.381946 -0.000265 0.000148 0.000016 16 O -0.000368 -0.000059 -0.000265 8.678754 -0.146208 0.019643 17 O 0.000157 0.000195 0.000148 -0.146208 8.427024 0.195249 18 H 0.000247 0.000033 0.000016 0.019643 0.195249 0.523724 19 O -0.014804 0.000175 0.003941 0.010316 -0.017302 0.001408 20 O 0.003337 0.001021 -0.001781 -0.002218 -0.007319 -0.004349 19 20 1 H 0.003502 -0.000204 2 C 0.013775 -0.007609 3 H 0.001436 -0.001906 4 H -0.001986 -0.000219 5 C -0.003775 0.028322 6 H 0.028451 0.001237 7 C -0.010115 -0.108667 8 H -0.074729 0.015364 9 C 0.029826 -0.012205 10 H -0.000568 -0.002137 11 H 0.000306 0.001929 12 C 0.006818 0.010803 13 H -0.014804 0.003337 14 H 0.000175 0.001021 15 H 0.003941 -0.001781 16 O 0.010316 -0.002218 17 O -0.017302 -0.007319 18 H 0.001408 -0.004349 19 O 8.537525 -0.258214 20 O -0.258214 8.751627 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004060 -0.000667 -0.001199 -0.000850 -0.005799 0.001705 2 C -0.000667 -0.007465 0.001731 -0.001961 0.025293 0.007368 3 H -0.001199 0.001731 0.000934 0.000547 -0.003772 -0.000362 4 H -0.000850 -0.001961 0.000547 -0.001136 0.009469 0.000904 5 C -0.005799 0.025293 -0.003772 0.009469 -0.005186 -0.033219 6 H 0.001705 0.007368 -0.000362 0.000904 -0.033219 -0.001126 7 C -0.000401 -0.014598 0.002753 -0.005093 0.039019 0.013325 8 H 0.000040 -0.002242 0.000069 -0.000196 0.008535 0.001225 9 C 0.000132 -0.004018 -0.000380 -0.000324 0.001325 0.003457 10 H 0.001392 0.002422 -0.000145 0.000087 -0.012208 -0.000162 11 H -0.000137 -0.002404 0.000029 -0.000227 0.011336 0.002582 12 C 0.000192 0.000110 -0.000029 -0.000027 -0.002474 0.000356 13 H -0.000012 0.000258 0.000025 0.000019 -0.000798 -0.000174 14 H 0.000040 0.000017 -0.000034 -0.000014 -0.000140 0.000011 15 H -0.000025 -0.000396 -0.000046 -0.000010 0.002001 0.000201 16 O 0.000681 -0.000649 -0.000072 -0.000666 -0.006761 0.000923 17 O 0.000033 -0.000888 0.000045 -0.000214 0.003706 0.001603 18 H 0.000056 0.000004 0.000022 -0.000031 -0.001895 0.000136 19 O 0.000443 0.002423 0.000093 0.000099 -0.033300 0.003299 20 O -0.000141 0.000515 -0.000067 0.000082 0.013391 -0.001716 7 8 9 10 11 12 1 H -0.000401 0.000040 0.000132 0.001392 -0.000137 0.000192 2 C -0.014598 -0.002242 -0.004018 0.002422 -0.002404 0.000110 3 H 0.002753 0.000069 -0.000380 -0.000145 0.000029 -0.000029 4 H -0.005093 -0.000196 -0.000324 0.000087 -0.000227 -0.000027 5 C 0.039019 0.008535 0.001325 -0.012208 0.011336 -0.002474 6 H 0.013325 0.001225 0.003457 -0.000162 0.002582 0.000356 7 C -0.043261 -0.001570 -0.012344 0.005440 -0.000466 -0.003100 8 H -0.001570 0.001462 -0.001225 0.000574 -0.000230 0.001224 9 C -0.012344 -0.001225 0.018676 -0.001997 -0.005053 0.002744 10 H 0.005440 0.000574 -0.001997 0.003055 0.002612 0.000166 11 H -0.000466 -0.000230 -0.005053 0.002612 -0.005998 0.000843 12 C -0.003100 0.001224 0.002744 0.000166 0.000843 0.002939 13 H 0.000004 0.000650 0.001209 0.000411 0.001059 0.000690 14 H -0.000104 0.000440 -0.000852 -0.000580 0.000963 -0.000914 15 H -0.003350 -0.000897 -0.001614 -0.001411 -0.002434 -0.001378 16 O 0.002558 0.000309 0.000586 0.000428 0.000009 0.000194 17 O -0.004423 -0.000941 -0.000077 0.000087 -0.000294 0.000051 18 H 0.000446 -0.000030 0.000366 0.000074 0.000001 0.000165 19 O 0.014502 -0.008250 0.008143 0.000039 -0.003741 -0.005389 20 O -0.009681 0.002994 -0.001798 0.000297 0.000192 0.004148 13 14 15 16 17 18 1 H -0.000012 0.000040 -0.000025 0.000681 0.000033 0.000056 2 C 0.000258 0.000017 -0.000396 -0.000649 -0.000888 0.000004 3 H 0.000025 -0.000034 -0.000046 -0.000072 0.000045 0.000022 4 H 0.000019 -0.000014 -0.000010 -0.000666 -0.000214 -0.000031 5 C -0.000798 -0.000140 0.002001 -0.006761 0.003706 -0.001895 6 H -0.000174 0.000011 0.000201 0.000923 0.001603 0.000136 7 C 0.000004 -0.000104 -0.003350 0.002558 -0.004423 0.000446 8 H 0.000650 0.000440 -0.000897 0.000309 -0.000941 -0.000030 9 C 0.001209 -0.000852 -0.001614 0.000586 -0.000077 0.000366 10 H 0.000411 -0.000580 -0.001411 0.000428 0.000087 0.000074 11 H 0.001059 0.000963 -0.002434 0.000009 -0.000294 0.000001 12 C 0.000690 -0.000914 -0.001378 0.000194 0.000051 0.000165 13 H 0.002811 -0.000206 -0.004244 -0.000009 0.000009 0.000008 14 H -0.000206 0.001647 -0.001429 -0.000010 0.000013 0.000015 15 H -0.004244 -0.001429 0.013359 -0.000020 0.000003 -0.000018 16 O -0.000009 -0.000010 -0.000020 0.003081 0.000383 -0.000300 17 O 0.000009 0.000013 0.000003 0.000383 -0.000488 0.002241 18 H 0.000008 0.000015 -0.000018 -0.000300 0.002241 -0.002254 19 O -0.003215 0.000471 0.003554 0.002134 0.002352 0.002273 20 O 0.000985 0.000419 -0.001053 -0.001915 0.001203 -0.003164 19 20 1 H 0.000443 -0.000141 2 C 0.002423 0.000515 3 H 0.000093 -0.000067 4 H 0.000099 0.000082 5 C -0.033300 0.013391 6 H 0.003299 -0.001716 7 C 0.014502 -0.009681 8 H -0.008250 0.002994 9 C 0.008143 -0.001798 10 H 0.000039 0.000297 11 H -0.003741 0.000192 12 C -0.005389 0.004148 13 H -0.003215 0.000985 14 H 0.000471 0.000419 15 H 0.003554 -0.001053 16 O 0.002134 -0.001915 17 O 0.002352 0.001203 18 H 0.002273 -0.003164 19 O 0.488228 -0.163568 20 O -0.163568 0.842720 Mulliken charges and spin densities: 1 2 1 H 0.341623 -0.000458 2 C -1.022628 0.004853 3 H 0.259779 0.000142 4 H 0.159925 0.000458 5 C 0.446701 0.008522 6 H 0.366013 0.000336 7 C 0.535605 -0.020344 8 H 0.412154 0.001940 9 C -0.520332 0.006956 10 H 0.325216 0.000583 11 H 0.184830 -0.001356 12 C -1.007668 0.000511 13 H 0.298888 -0.000520 14 H 0.248797 -0.000250 15 H 0.246012 0.000793 16 O -0.502312 0.000882 17 O -0.365857 0.004405 18 H 0.256055 -0.001885 19 O -0.255986 0.310590 20 O -0.406813 0.683842 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.261301 0.004995 5 C 0.812714 0.008858 7 C 0.947759 -0.018404 9 C -0.010286 0.006182 12 C -0.213972 0.000533 16 O -0.502312 0.000882 17 O -0.109803 0.002520 19 O -0.255986 0.310590 20 O -0.406813 0.683842 Electronic spatial extent (au): = 1393.1407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6297 Y= 2.7345 Z= -0.1417 Tot= 3.7964 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4887 YY= -54.1134 ZZ= -54.9987 XY= 1.4878 XZ= -0.2791 YZ= -0.1017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6218 YY= 1.7535 ZZ= 0.8683 XY= 1.4878 XZ= -0.2791 YZ= -0.1017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0333 YYY= -5.6481 ZZZ= 0.4771 XYY= -13.5247 XXY= -4.6891 XXZ= 0.4934 XZZ= -1.6618 YZZ= -1.8975 YYZ= -1.5627 XYZ= 1.2716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.1932 YYYY= -605.7984 ZZZZ= -127.4384 XXXY= 5.8003 XXXZ= -9.2763 YYYX= 17.3630 YYYZ= 2.6598 ZZZX= 2.5503 ZZZY= -0.1758 XXYY= -250.3692 XXZZ= -197.4896 YYZZ= -123.8846 XXYZ= -6.7390 YYXZ= -0.6074 ZZXY= 0.3982 N-N= 5.038481749307D+02 E-N=-2.174213972796D+03 KE= 4.946804981182D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.11936 -0.04259 -0.03982 2 C(13) 0.00128 1.43967 0.51371 0.48022 3 H(1) -0.00003 -0.15222 -0.05431 -0.05077 4 H(1) 0.00029 1.31316 0.46857 0.43802 5 C(13) 0.00986 11.07976 3.95353 3.69581 6 H(1) -0.00025 -1.10584 -0.39459 -0.36887 7 C(13) -0.01006 -11.30641 -4.03441 -3.77141 8 H(1) 0.00069 3.07095 1.09579 1.02436 9 C(13) 0.00477 5.36277 1.91357 1.78883 10 H(1) 0.00001 0.05309 0.01894 0.01771 11 H(1) -0.00016 -0.71462 -0.25499 -0.23837 12 C(13) -0.00031 -0.34405 -0.12277 -0.11476 13 H(1) 0.00005 0.21996 0.07849 0.07337 14 H(1) 0.00011 0.49189 0.17552 0.16408 15 H(1) -0.00003 -0.11946 -0.04263 -0.03985 16 O(17) 0.00014 -0.08382 -0.02991 -0.02796 17 O(17) -0.00097 0.58972 0.21043 0.19671 18 H(1) -0.00007 -0.33346 -0.11899 -0.11123 19 O(17) 0.04388 -26.60184 -9.49220 -8.87342 20 O(17) 0.03774 -22.87585 -8.16267 -7.63056 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001383 0.003008 -0.001624 2 Atom -0.002974 0.005909 -0.002935 3 Atom -0.001638 0.002574 -0.000936 4 Atom -0.000390 0.001769 -0.001379 5 Atom 0.008570 0.006304 -0.014874 6 Atom -0.002771 0.003552 -0.000781 7 Atom -0.003107 0.014033 -0.010925 8 Atom -0.009376 0.011707 -0.002331 9 Atom 0.000375 0.006451 -0.006826 10 Atom -0.001328 0.003909 -0.002581 11 Atom -0.001824 0.002757 -0.000933 12 Atom 0.003871 -0.000456 -0.003414 13 Atom 0.009923 -0.004558 -0.005365 14 Atom 0.002836 -0.000720 -0.002117 15 Atom 0.002041 -0.000321 -0.001720 16 Atom 0.006346 0.000266 -0.006612 17 Atom -0.007913 -0.000988 0.008900 18 Atom 0.020389 -0.010452 -0.009937 19 Atom 1.482802 -0.770449 -0.712353 20 Atom 2.568015 -1.359429 -1.208586 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000067 -0.000076 -0.000262 2 Atom -0.002443 -0.000607 0.002010 3 Atom -0.001001 -0.000268 0.001537 4 Atom -0.001490 0.000120 0.000038 5 Atom -0.020023 0.003978 -0.003707 6 Atom -0.004529 0.002944 -0.004892 7 Atom -0.000227 -0.001146 0.003622 8 Atom 0.003544 0.001327 0.012248 9 Atom 0.011345 -0.004262 -0.004783 10 Atom 0.002645 -0.000152 0.000042 11 Atom 0.004209 -0.002672 -0.004698 12 Atom 0.005331 -0.000046 0.000915 13 Atom 0.003394 -0.001909 -0.000825 14 Atom 0.003755 0.002164 0.001039 15 Atom 0.002284 -0.000502 -0.000312 16 Atom -0.012074 0.006413 -0.003107 17 Atom 0.002658 0.000541 -0.014915 18 Atom -0.005739 0.008796 -0.003035 19 Atom -0.343325 0.640958 -0.057280 20 Atom -0.673887 1.016083 -0.149889 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.887 -0.316 -0.296 0.2756 0.0579 0.9595 1 H(1) Bbb -0.0014 -0.726 -0.259 -0.242 0.9612 -0.0017 -0.2760 Bcc 0.0030 1.613 0.576 0.538 -0.0143 0.9983 -0.0561 Baa -0.0036 -0.487 -0.174 -0.163 0.9326 0.1720 0.3172 2 C(13) Bbb -0.0033 -0.449 -0.160 -0.150 -0.2648 -0.2708 0.9255 Bcc 0.0070 0.937 0.334 0.312 -0.2451 0.9471 0.2070 Baa -0.0019 -1.002 -0.358 -0.334 0.9450 0.2741 -0.1784 3 H(1) Bbb -0.0015 -0.793 -0.283 -0.265 0.2572 -0.2859 0.9231 Bcc 0.0034 1.795 0.641 0.599 -0.2020 0.9182 0.3407 Baa -0.0014 -0.765 -0.273 -0.255 -0.3606 -0.1787 0.9154 4 H(1) Bbb -0.0011 -0.585 -0.209 -0.195 0.8143 0.4182 0.4024 Bcc 0.0025 1.350 0.482 0.450 -0.4548 0.8906 -0.0053 Baa -0.0156 -2.088 -0.745 -0.697 -0.0999 0.0767 0.9920 5 C(13) Bbb -0.0126 -1.693 -0.604 -0.565 0.6855 0.7279 0.0127 Bcc 0.0282 3.781 1.349 1.261 0.7212 -0.6813 0.1253 Baa -0.0052 -2.781 -0.992 -0.928 0.9112 0.3464 -0.2229 6 H(1) Bbb -0.0040 -2.115 -0.755 -0.706 -0.0019 0.5447 0.8386 Bcc 0.0092 4.897 1.747 1.633 -0.4119 0.7638 -0.4970 Baa -0.0116 -1.554 -0.555 -0.519 0.1291 -0.1377 0.9820 7 C(13) Bbb -0.0030 -0.399 -0.142 -0.133 0.9914 0.0398 -0.1248 Bcc 0.0146 1.953 0.697 0.652 -0.0219 0.9897 0.1417 Baa -0.0103 -5.498 -1.962 -1.834 0.8083 -0.3802 0.4495 8 H(1) Bbb -0.0090 -4.794 -1.711 -1.599 -0.5744 -0.3419 0.7438 Bcc 0.0193 10.292 3.673 3.433 0.1291 0.8594 0.4947 Baa -0.0089 -1.195 -0.426 -0.399 0.6141 -0.2173 0.7587 9 C(13) Bbb -0.0080 -1.070 -0.382 -0.357 -0.5223 0.6088 0.5971 Bcc 0.0169 2.265 0.808 0.756 0.5917 0.7630 -0.2603 Baa -0.0027 -1.430 -0.510 -0.477 0.4938 -0.2036 0.8454 10 H(1) Bbb -0.0023 -1.245 -0.444 -0.415 0.7797 -0.3268 -0.5341 Bcc 0.0050 2.674 0.954 0.892 0.3851 0.9229 -0.0026 Baa -0.0044 -2.323 -0.829 -0.775 0.7468 -0.6128 -0.2583 11 H(1) Bbb -0.0040 -2.154 -0.769 -0.719 0.5000 0.2612 0.8257 Bcc 0.0084 4.477 1.598 1.493 0.4385 0.7458 -0.5015 Baa -0.0046 -0.615 -0.219 -0.205 -0.4427 0.6971 -0.5639 12 C(13) Bbb -0.0029 -0.389 -0.139 -0.130 -0.3465 0.4471 0.8247 Bcc 0.0075 1.004 0.358 0.335 0.8270 0.5605 0.0436 Baa -0.0059 -3.139 -1.120 -1.047 -0.0233 0.5704 0.8210 13 H(1) Bbb -0.0051 -2.695 -0.962 -0.899 -0.2505 0.7917 -0.5572 Bcc 0.0109 5.834 2.082 1.946 0.9678 0.2186 -0.1244 Baa -0.0033 -1.740 -0.621 -0.580 -0.5756 0.6447 0.5031 14 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.0707 -0.5737 0.8160 Bcc 0.0059 3.159 1.127 1.054 0.8147 0.5052 0.2846 Baa -0.0018 -0.954 -0.340 -0.318 0.0620 0.1140 0.9915 15 H(1) Bbb -0.0017 -0.913 -0.326 -0.304 -0.5252 0.8485 -0.0647 Bcc 0.0035 1.867 0.666 0.623 0.8487 0.5168 -0.1125 Baa -0.0103 0.748 0.267 0.250 -0.6033 -0.5064 0.6161 16 O(17) Bbb -0.0074 0.537 0.192 0.179 0.2169 0.6392 0.7378 Bcc 0.0178 -1.285 -0.458 -0.429 0.7674 -0.5788 0.2758 Baa -0.0130 0.939 0.335 0.313 -0.4415 0.7362 0.5129 17 O(17) Bbb -0.0067 0.488 0.174 0.163 0.8964 0.3359 0.2893 Bcc 0.0197 -1.427 -0.509 -0.476 -0.0407 -0.5875 0.8082 Baa -0.0134 -7.160 -2.555 -2.388 -0.1013 0.6089 0.7867 18 H(1) Bbb -0.0105 -5.605 -2.000 -1.870 0.3025 0.7722 -0.5587 Bcc 0.0239 12.764 4.555 4.258 0.9477 -0.1814 0.2625 Baa -0.9001 65.130 23.240 21.725 -0.2910 -0.3834 0.8766 19 O(17) Bbb -0.8046 58.223 20.775 19.421 0.0230 0.9131 0.4070 Bcc 1.7047 -123.353 -44.015 -41.146 0.9564 -0.1386 0.2569 Baa -1.4867 107.579 38.387 35.885 0.2756 0.7482 -0.6035 20 O(17) Bbb -1.4482 104.790 37.392 34.954 -0.0842 0.6442 0.7602 Bcc 2.9349 -212.369 -75.779 -70.839 0.9576 -0.1587 0.2406 --------------------------------------------------------------------------------- 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 -0.002344379 -0.002647394 0.001424829 2 6 0.000252153 -0.001144372 -0.000603984 3 1 -0.000187260 -0.000820827 -0.003750185 4 1 0.003570254 -0.001747480 0.000608076 5 6 -0.003397281 -0.001930573 0.003308247 6 1 0.000978387 0.000138966 0.003000725 7 6 -0.000506260 -0.004964991 -0.002439019 8 1 -0.000095113 0.000765618 -0.002724380 9 6 -0.000811300 -0.000190702 0.000639898 10 1 -0.000448645 -0.003703372 -0.000849139 11 1 -0.000102226 -0.000288287 0.003924110 12 6 -0.000739412 0.000498266 0.000023157 13 1 -0.000520377 0.003666457 0.001089847 14 1 -0.000929523 0.000162170 -0.004005218 15 1 -0.003595721 -0.001782936 0.001479272 16 8 0.002016847 -0.007696379 -0.012781051 17 8 0.009775900 0.003084177 0.014668310 18 1 -0.003985822 0.009547484 -0.004686240 19 8 -0.004903254 -0.006216435 0.015510910 20 8 0.005973033 0.015270611 -0.013838163 ------------------------------------------------------------------- Cartesian Forces: Max 0.015510910 RMS 0.005234468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021409839 RMS 0.003882037 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00314 0.00364 0.00372 0.00602 Eigenvalues --- 0.00703 0.01213 0.03442 0.03735 0.04128 Eigenvalues --- 0.04803 0.04872 0.04924 0.05425 0.05475 Eigenvalues --- 0.05548 0.05750 0.07497 0.07880 0.08458 Eigenvalues --- 0.12295 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16396 0.16921 Eigenvalues --- 0.19205 0.19487 0.21930 0.25000 0.25000 Eigenvalues --- 0.28287 0.29044 0.29384 0.29447 0.33844 Eigenvalues --- 0.34017 0.34114 0.34133 0.34140 0.34174 Eigenvalues --- 0.34280 0.34305 0.34365 0.34404 0.35175 Eigenvalues --- 0.37939 0.40110 0.52043 0.61274 RFO step: Lambda=-3.58139759D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03377830 RMS(Int)= 0.00030342 Iteration 2 RMS(Cart)= 0.00033665 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06719 -0.00377 0.00000 -0.01086 -0.01086 2.05633 R2 2.07137 -0.00377 0.00000 -0.01093 -0.01093 2.06045 R3 2.06653 -0.00401 0.00000 -0.01153 -0.01153 2.05500 R4 2.89208 -0.00683 0.00000 -0.02295 -0.02295 2.86913 R5 2.07106 -0.00309 0.00000 -0.00896 -0.00896 2.06210 R6 2.91514 -0.00746 0.00000 -0.02604 -0.02604 2.88910 R7 2.71404 -0.00958 0.00000 -0.02366 -0.02366 2.69038 R8 2.06860 -0.00278 0.00000 -0.00803 -0.00803 2.06057 R9 2.89080 -0.00748 0.00000 -0.02509 -0.02509 2.86570 R10 2.78692 -0.00910 0.00000 -0.02561 -0.02561 2.76131 R11 2.07095 -0.00380 0.00000 -0.01102 -0.01102 2.05993 R12 2.07594 -0.00391 0.00000 -0.01143 -0.01143 2.06450 R13 2.89912 -0.00643 0.00000 -0.02188 -0.02188 2.87724 R14 2.06819 -0.00383 0.00000 -0.01105 -0.01105 2.05714 R15 2.07301 -0.00407 0.00000 -0.01185 -0.01185 2.06116 R16 2.07038 -0.00427 0.00000 -0.01236 -0.01236 2.05802 R17 2.74454 -0.01709 0.00000 -0.04462 -0.04462 2.69993 R18 1.84558 -0.01134 0.00000 -0.02165 -0.02165 1.82394 R19 2.49946 -0.02141 0.00000 -0.03474 -0.03474 2.46472 A1 1.89623 0.00060 0.00000 0.00193 0.00191 1.89814 A2 1.89183 0.00044 0.00000 0.00341 0.00341 1.89524 A3 1.94222 -0.00062 0.00000 -0.00437 -0.00438 1.93784 A4 1.88938 0.00062 0.00000 0.00492 0.00492 1.89430 A5 1.94089 -0.00088 0.00000 -0.00576 -0.00577 1.93512 A6 1.90194 -0.00010 0.00000 0.00036 0.00036 1.90230 A7 1.93154 0.00040 0.00000 0.00064 0.00060 1.93214 A8 1.96046 -0.00168 0.00000 -0.01137 -0.01138 1.94908 A9 1.83194 0.00074 0.00000 0.00328 0.00327 1.83521 A10 1.91832 0.00033 0.00000 -0.00066 -0.00069 1.91763 A11 1.88200 0.00006 0.00000 0.00851 0.00850 1.89050 A12 1.93660 0.00024 0.00000 0.00057 0.00057 1.93717 A13 1.91400 0.00040 0.00000 0.00036 0.00030 1.91430 A14 2.00737 -0.00175 0.00000 -0.01134 -0.01136 1.99601 A15 1.88792 0.00089 0.00000 0.00540 0.00540 1.89331 A16 1.95660 0.00043 0.00000 -0.00094 -0.00097 1.95563 A17 1.84013 -0.00005 0.00000 0.00741 0.00740 1.84753 A18 1.84772 0.00025 0.00000 0.00117 0.00119 1.84891 A19 1.88389 0.00027 0.00000 -0.00090 -0.00090 1.88300 A20 1.90083 0.00022 0.00000 -0.00127 -0.00127 1.89956 A21 1.98042 -0.00157 0.00000 -0.00834 -0.00834 1.97208 A22 1.86151 -0.00010 0.00000 0.00382 0.00381 1.86532 A23 1.90922 0.00058 0.00000 0.00328 0.00326 1.91248 A24 1.92383 0.00068 0.00000 0.00403 0.00401 1.92785 A25 1.94651 -0.00052 0.00000 -0.00353 -0.00354 1.94297 A26 1.93992 -0.00064 0.00000 -0.00426 -0.00426 1.93566 A27 1.92591 -0.00013 0.00000 -0.00010 -0.00010 1.92582 A28 1.88358 0.00048 0.00000 0.00169 0.00167 1.88525 A29 1.88406 0.00041 0.00000 0.00313 0.00314 1.88720 A30 1.88151 0.00047 0.00000 0.00353 0.00353 1.88504 A31 1.90839 -0.00205 0.00000 -0.00806 -0.00806 1.90033 A32 1.76743 -0.00081 0.00000 -0.00497 -0.00497 1.76246 A33 1.97338 -0.00352 0.00000 -0.01389 -0.01389 1.95949 D1 -0.99796 0.00026 0.00000 0.00446 0.00446 -0.99349 D2 1.15332 -0.00023 0.00000 -0.00412 -0.00411 1.14921 D3 -3.02388 -0.00040 0.00000 -0.00763 -0.00763 -3.03151 D4 -3.11460 0.00053 0.00000 0.00899 0.00899 -3.10562 D5 -0.96333 0.00003 0.00000 0.00042 0.00042 -0.96292 D6 1.14266 -0.00014 0.00000 -0.00310 -0.00311 1.13955 D7 1.08724 0.00036 0.00000 0.00621 0.00621 1.09345 D8 -3.04467 -0.00013 0.00000 -0.00236 -0.00236 -3.04703 D9 -0.93868 -0.00030 0.00000 -0.00588 -0.00588 -0.94456 D10 1.11427 -0.00009 0.00000 0.01804 0.01804 1.13231 D11 -1.10969 0.00040 0.00000 0.02817 0.02815 -1.08153 D12 3.11266 0.00055 0.00000 0.02993 0.02993 -3.14060 D13 -3.01025 -0.00053 0.00000 0.01033 0.01034 -2.99991 D14 1.04898 -0.00004 0.00000 0.02045 0.02045 1.06943 D15 -1.01186 0.00011 0.00000 0.02221 0.02223 -0.98963 D16 -0.93023 -0.00009 0.00000 0.02082 0.02082 -0.90941 D17 3.12900 0.00039 0.00000 0.03095 0.03093 -3.12325 D18 1.06815 0.00054 0.00000 0.03271 0.03271 1.10087 D19 2.60617 0.00068 0.00000 0.00030 0.00032 2.60648 D20 0.54635 -0.00018 0.00000 -0.00613 -0.00614 0.54021 D21 -1.55535 -0.00076 0.00000 -0.01105 -0.01106 -1.56640 D22 1.01321 -0.00020 0.00000 -0.00282 -0.00282 1.01039 D23 -1.00138 -0.00034 0.00000 -0.00618 -0.00617 -1.00755 D24 3.13203 -0.00029 0.00000 -0.00467 -0.00466 3.12737 D25 -1.18901 0.00035 0.00000 0.00709 0.00707 -1.18194 D26 3.07958 0.00022 0.00000 0.00372 0.00372 3.08330 D27 0.92980 0.00026 0.00000 0.00524 0.00523 0.93503 D28 3.09651 0.00005 0.00000 -0.00192 -0.00193 3.09458 D29 1.08192 -0.00008 0.00000 -0.00529 -0.00528 1.07664 D30 -1.06786 -0.00004 0.00000 -0.00377 -0.00377 -1.07163 D31 -1.70784 -0.00075 0.00000 -0.00401 -0.00403 -1.71187 D32 0.33871 0.00011 0.00000 0.00278 0.00279 0.34149 D33 2.41506 0.00069 0.00000 0.00580 0.00581 2.42087 D34 1.07543 -0.00011 0.00000 -0.00254 -0.00253 1.07290 D35 -1.02738 0.00008 0.00000 0.00064 0.00064 -1.02674 D36 -3.11382 -0.00002 0.00000 -0.00097 -0.00097 -3.11479 D37 -3.10317 -0.00040 0.00000 -0.00690 -0.00690 -3.11007 D38 1.07720 -0.00022 0.00000 -0.00372 -0.00373 1.07347 D39 -1.00924 -0.00031 0.00000 -0.00533 -0.00534 -1.01458 D40 -1.06166 0.00022 0.00000 0.00204 0.00206 -1.05960 D41 3.11872 0.00040 0.00000 0.00522 0.00523 3.12395 D42 1.03228 0.00031 0.00000 0.00361 0.00362 1.03590 D43 1.76181 -0.00051 0.00000 -0.05312 -0.05312 1.70868 Item Value Threshold Converged? Maximum Force 0.021410 0.000450 NO RMS Force 0.003882 0.000300 NO Maximum Displacement 0.086633 0.001800 NO RMS Displacement 0.033737 0.001200 NO Predicted change in Energy=-1.823765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082716 2.849215 -0.191761 2 6 0 -0.844720 2.240172 0.290441 3 1 0 -0.689431 2.273578 1.369149 4 1 0 -1.820482 2.665752 0.068313 5 6 0 -0.801839 0.810298 -0.218267 6 1 0 -0.921214 0.782856 -1.302589 7 6 0 0.496670 0.108163 0.179545 8 1 0 0.543417 0.009696 1.264488 9 6 0 1.750843 0.743364 -0.388992 10 1 0 1.781107 1.780911 -0.056088 11 1 0 1.673946 0.762037 -1.478611 12 6 0 3.025894 0.031764 0.042387 13 1 0 3.039663 -1.000292 -0.303588 14 1 0 3.118945 0.024547 1.129106 15 1 0 3.898960 0.538030 -0.366875 16 8 0 -1.928737 0.171334 0.372250 17 8 0 -2.397824 -0.848430 -0.511683 18 1 0 -1.983447 -1.630453 -0.126566 19 8 0 0.464952 -1.255638 -0.344102 20 8 0 0.094075 -2.122598 0.556989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088165 0.000000 3 H 1.770848 1.090341 0.000000 4 H 1.766672 1.087461 1.767839 0.000000 5 C 2.162180 1.518276 2.161878 2.135994 0.000000 6 H 2.491357 2.160409 3.068251 2.496668 1.091218 7 C 2.826114 2.521327 2.740623 3.452945 1.528847 8 H 3.252010 2.801912 2.579927 3.751464 2.156209 9 C 2.799186 3.072297 3.374545 4.081552 2.559261 10 H 2.152560 2.688117 2.894405 3.710777 2.764056 11 H 3.016315 3.414397 3.997505 4.269442 2.778544 12 C 4.201941 4.463210 4.537583 5.515970 3.914792 13 H 4.957868 5.093320 5.236641 6.099115 4.247665 14 H 4.469236 4.617682 4.429389 5.700806 4.219641 15 H 4.607166 5.082504 5.203771 6.117892 4.711022 16 O 3.301053 2.337066 2.636118 2.515197 1.423686 17 O 4.374317 3.548943 4.025303 3.608212 2.320482 18 H 4.866668 4.056148 4.376426 4.303709 2.713277 19 O 4.144028 3.786631 4.089400 4.557477 2.426661 20 O 5.030985 4.470587 4.538706 5.180022 3.163157 6 7 8 9 10 6 H 0.000000 7 C 2.159242 0.000000 8 H 3.054963 1.090405 0.000000 9 C 2.824200 1.516465 2.174889 0.000000 10 H 3.138857 2.122119 2.532390 1.090066 0.000000 11 H 2.601206 2.136120 3.060834 1.092489 1.753043 12 C 4.237070 2.534092 2.767076 1.522569 2.149118 13 H 4.457148 2.815831 3.116117 2.169951 3.062729 14 H 4.776093 2.790159 2.579127 2.166339 2.505855 15 H 4.916257 3.472598 3.768309 2.158022 2.475205 16 O 2.047961 2.433870 2.633203 3.800792 4.066590 17 O 2.338162 3.125853 3.541476 4.445255 4.958272 18 H 2.887114 3.044252 3.318157 4.432697 5.080772 19 O 2.644922 1.461220 2.048118 2.377297 3.322025 20 O 3.595901 2.298008 2.291100 3.442891 4.296432 11 12 13 14 15 11 H 0.000000 12 C 2.162059 0.000000 13 H 2.520252 1.088590 0.000000 14 H 3.071173 1.090719 1.763290 0.000000 15 H 2.497364 1.089057 1.763188 1.763532 0.000000 16 O 4.093158 4.967560 5.149220 5.106219 5.885815 17 O 4.484179 5.522540 5.443586 5.821427 6.449242 18 H 4.574774 5.280626 5.065578 5.509097 6.273977 19 O 2.611473 2.892266 2.587659 3.294373 3.874297 20 O 3.867917 3.674459 3.267514 3.753317 4.733879 16 17 18 19 20 16 O 0.000000 17 O 1.428740 0.000000 18 H 1.870361 0.965186 0.000000 19 O 2.877352 2.896443 2.486457 0.000000 20 O 3.063988 2.995851 2.241775 1.304275 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 -0.076460 2.846368 -0.194124 2 6 0 -0.841044 2.239901 0.287239 3 1 0 -0.687419 2.273576 1.366178 4 1 0 -1.815183 2.668209 0.063232 5 6 0 -0.801555 0.809564 -0.220441 6 1 0 -0.919239 0.781744 -1.304938 7 6 0 0.494225 0.103869 0.179963 8 1 0 0.538909 0.005996 1.265046 9 6 0 1.751195 0.734983 -0.386948 10 1 0 1.783978 1.772661 -0.054689 11 1 0 1.676132 0.753148 -1.476703 12 6 0 3.023433 0.019915 0.046991 13 1 0 3.034721 -1.012411 -0.298269 14 1 0 3.114688 0.013156 1.133866 15 1 0 3.898657 0.523326 -0.361181 16 8 0 -1.931296 0.174327 0.368660 17 8 0 -2.401947 -0.844644 -0.515356 18 1 0 -1.990510 -1.627627 -0.129039 19 8 0 0.459337 -1.260185 -0.342822 20 8 0 0.084432 -2.125440 0.558241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1181357 1.2764320 0.8677240 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 508.9709629159 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 = 508.9588640020 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000655 -0.000743 0.001491 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861273911 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0058 = 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 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 -0.000654783 0.000347105 0.000236184 2 6 0.000350201 0.001096563 -0.000734453 3 1 0.000039795 0.000113338 0.000099568 4 1 0.000082131 0.000205306 0.000180192 5 6 -0.001642038 0.000986782 0.003305944 6 1 -0.000055356 -0.000139927 -0.000177597 7 6 0.000552125 -0.001355441 -0.003230346 8 1 -0.000073340 -0.000070247 -0.000005306 9 6 0.000713281 0.000961107 0.000576828 10 1 0.000515991 -0.000454556 -0.000242273 11 1 -0.000033056 0.000204838 -0.000133597 12 6 0.000447465 0.000343113 -0.000365936 13 1 0.000235413 -0.000066061 0.000070829 14 1 0.000053000 -0.000051430 0.000013601 15 1 0.000235508 -0.000333399 0.000156097 16 8 -0.000351510 -0.001779438 -0.005632178 17 8 0.001778394 0.001091828 0.004921941 18 1 -0.001620141 -0.000957287 -0.001406571 19 8 -0.001450578 -0.000825274 0.005923991 20 8 0.000877497 0.000683081 -0.003556919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005923991 RMS 0.001600863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422727 RMS 0.001058638 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= -1.73D-03 DEPred=-1.82D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0799D-01 Trust test= 9.50D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00314 0.00364 0.00373 0.00624 Eigenvalues --- 0.00702 0.01215 0.03492 0.03808 0.04202 Eigenvalues --- 0.04818 0.04911 0.05033 0.05464 0.05537 Eigenvalues --- 0.05563 0.05764 0.07385 0.07767 0.08385 Eigenvalues --- 0.12227 0.15753 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.16271 0.16819 Eigenvalues --- 0.19300 0.19589 0.21935 0.23915 0.25039 Eigenvalues --- 0.28511 0.29124 0.29411 0.31084 0.33869 Eigenvalues --- 0.34037 0.34083 0.34124 0.34157 0.34238 Eigenvalues --- 0.34289 0.34327 0.34384 0.34759 0.36076 Eigenvalues --- 0.37229 0.40674 0.51760 0.58343 RFO step: Lambda=-6.15326496D-04 EMin= 2.31767143D-03 Quartic linear search produced a step of -0.04561. Iteration 1 RMS(Cart)= 0.03510829 RMS(Int)= 0.00202747 Iteration 2 RMS(Cart)= 0.00189139 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05633 -0.00037 0.00050 -0.00349 -0.00300 2.05334 R2 2.06045 0.00011 0.00050 -0.00219 -0.00169 2.05876 R3 2.05500 -0.00003 0.00053 -0.00270 -0.00217 2.05283 R4 2.86913 0.00159 0.00105 -0.00007 0.00098 2.87010 R5 2.06210 0.00019 0.00041 -0.00151 -0.00110 2.06100 R6 2.88910 0.00200 0.00119 0.00081 0.00200 2.89110 R7 2.69038 0.00001 0.00108 -0.00534 -0.00426 2.68612 R8 2.06057 0.00000 0.00037 -0.00183 -0.00146 2.05910 R9 2.86570 0.00202 0.00114 0.00083 0.00197 2.86768 R10 2.76131 -0.00070 0.00117 -0.00772 -0.00655 2.75475 R11 2.05993 -0.00049 0.00050 -0.00388 -0.00337 2.05655 R12 2.06450 0.00014 0.00052 -0.00221 -0.00168 2.06282 R13 2.87724 0.00083 0.00100 -0.00226 -0.00126 2.87598 R14 2.05714 0.00004 0.00050 -0.00240 -0.00189 2.05525 R15 2.06116 0.00002 0.00054 -0.00264 -0.00210 2.05907 R16 2.05802 -0.00002 0.00056 -0.00287 -0.00231 2.05571 R17 2.69993 -0.00232 0.00203 -0.01596 -0.01392 2.68601 R18 1.82394 -0.00048 0.00099 -0.00578 -0.00480 1.81914 R19 2.46472 -0.00316 0.00158 -0.01279 -0.01121 2.45352 A1 1.89814 -0.00029 -0.00009 -0.00026 -0.00035 1.89779 A2 1.89524 -0.00052 -0.00016 -0.00250 -0.00265 1.89259 A3 1.93784 0.00081 0.00020 0.00429 0.00449 1.94233 A4 1.89430 -0.00019 -0.00022 -0.00095 -0.00117 1.89312 A5 1.93512 -0.00003 0.00026 -0.00140 -0.00114 1.93398 A6 1.90230 0.00019 -0.00002 0.00067 0.00065 1.90296 A7 1.93214 -0.00031 -0.00003 -0.00235 -0.00237 1.92977 A8 1.94908 0.00096 0.00052 0.00473 0.00523 1.95431 A9 1.83521 -0.00004 -0.00015 0.00395 0.00378 1.83899 A10 1.91763 -0.00038 0.00003 -0.00445 -0.00441 1.91322 A11 1.89050 -0.00011 -0.00039 -0.00369 -0.00407 1.88643 A12 1.93717 -0.00013 -0.00003 0.00193 0.00187 1.93905 A13 1.91430 -0.00044 -0.00001 -0.00406 -0.00407 1.91023 A14 1.99601 0.00122 0.00052 0.00577 0.00627 2.00228 A15 1.89331 -0.00039 -0.00025 0.00146 0.00119 1.89450 A16 1.95563 -0.00041 0.00004 -0.00310 -0.00304 1.95258 A17 1.84753 0.00000 -0.00034 -0.00325 -0.00359 1.84394 A18 1.84891 -0.00005 -0.00005 0.00295 0.00287 1.85178 A19 1.88300 0.00026 0.00004 0.00346 0.00350 1.88650 A20 1.89956 -0.00018 0.00006 -0.00090 -0.00084 1.89872 A21 1.97208 0.00041 0.00038 0.00038 0.00077 1.97285 A22 1.86532 0.00000 -0.00017 -0.00077 -0.00094 1.86438 A23 1.91248 -0.00042 -0.00015 -0.00209 -0.00224 1.91024 A24 1.92785 -0.00008 -0.00018 -0.00007 -0.00026 1.92759 A25 1.94297 0.00024 0.00016 0.00048 0.00064 1.94361 A26 1.93566 -0.00006 0.00019 -0.00154 -0.00134 1.93432 A27 1.92582 0.00056 0.00000 0.00363 0.00363 1.92945 A28 1.88525 -0.00015 -0.00008 -0.00109 -0.00116 1.88409 A29 1.88720 -0.00038 -0.00014 -0.00121 -0.00135 1.88585 A30 1.88504 -0.00024 -0.00016 -0.00039 -0.00055 1.88449 A31 1.90033 0.00542 0.00037 0.01883 0.01920 1.91953 A32 1.76246 0.00405 0.00023 0.02292 0.02315 1.78561 A33 1.95949 0.00484 0.00063 0.01527 0.01590 1.97539 D1 -0.99349 0.00007 -0.00020 0.02151 0.02131 -0.97218 D2 1.14921 0.00003 0.00019 0.01743 0.01761 1.16683 D3 -3.03151 0.00036 0.00035 0.02480 0.02516 -3.00635 D4 -3.10562 -0.00009 -0.00041 0.01989 0.01948 -3.08614 D5 -0.96292 -0.00013 -0.00002 0.01581 0.01579 -0.94713 D6 1.13955 0.00021 0.00014 0.02318 0.02333 1.16288 D7 1.09345 0.00004 -0.00028 0.02149 0.02121 1.11466 D8 -3.04703 0.00000 0.00011 0.01741 0.01751 -3.02951 D9 -0.94456 0.00034 0.00027 0.02478 0.02506 -0.91950 D10 1.13231 0.00033 -0.00082 0.01622 0.01540 1.14771 D11 -1.08153 0.00029 -0.00128 0.01926 0.01799 -1.06354 D12 -3.14060 -0.00013 -0.00137 0.01098 0.00961 -3.13098 D13 -2.99991 0.00032 -0.00047 0.01332 0.01284 -2.98707 D14 1.06943 0.00029 -0.00093 0.01636 0.01543 1.08486 D15 -0.98963 -0.00013 -0.00101 0.00807 0.00705 -0.98259 D16 -0.90941 -0.00014 -0.00095 0.00706 0.00611 -0.90330 D17 -3.12325 -0.00017 -0.00141 0.01010 0.00869 -3.11456 D18 1.10087 -0.00060 -0.00149 0.00181 0.00032 1.10118 D19 2.60648 -0.00032 -0.00001 0.00769 0.00767 2.61415 D20 0.54021 0.00011 0.00028 0.01015 0.01043 0.55064 D21 -1.56640 0.00073 0.00050 0.01683 0.01733 -1.54907 D22 1.01039 0.00008 0.00013 0.01483 0.01495 1.02535 D23 -1.00755 0.00004 0.00028 0.01436 0.01463 -0.99291 D24 3.12737 -0.00001 0.00021 0.01485 0.01505 -3.14076 D25 -1.18194 0.00003 -0.00032 0.01829 0.01797 -1.16398 D26 3.08330 -0.00001 -0.00017 0.01782 0.01765 3.10095 D27 0.93503 -0.00006 -0.00024 0.01830 0.01807 0.95310 D28 3.09458 0.00027 0.00009 0.02202 0.02211 3.11669 D29 1.07664 0.00023 0.00024 0.02154 0.02179 1.09843 D30 -1.07163 0.00018 0.00017 0.02203 0.02221 -1.04942 D31 -1.71187 0.00080 0.00018 0.02564 0.02582 -1.68604 D32 0.34149 0.00009 -0.00013 0.01992 0.01979 0.36129 D33 2.42087 -0.00041 -0.00026 0.01621 0.01595 2.43682 D34 1.07290 -0.00015 0.00012 -0.00328 -0.00316 1.06973 D35 -1.02674 -0.00007 -0.00003 -0.00119 -0.00122 -1.02796 D36 -3.11479 -0.00010 0.00004 -0.00207 -0.00202 -3.11681 D37 -3.11007 0.00016 0.00031 -0.00009 0.00023 -3.10985 D38 1.07347 0.00024 0.00017 0.00200 0.00217 1.07564 D39 -1.01458 0.00021 0.00024 0.00113 0.00137 -1.01321 D40 -1.05960 -0.00015 -0.00009 -0.00233 -0.00243 -1.06202 D41 3.12395 -0.00007 -0.00024 -0.00024 -0.00048 3.12347 D42 1.03590 -0.00010 -0.00017 -0.00112 -0.00128 1.03462 D43 1.70868 0.00109 0.00242 0.14070 0.14312 1.85180 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.209913 0.001800 NO RMS Displacement 0.034985 0.001200 NO Predicted change in Energy=-3.238184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.104907 2.861891 -0.218319 2 6 0 -0.848690 2.243361 0.276516 3 1 0 -0.677927 2.283505 1.351749 4 1 0 -1.831914 2.655813 0.068604 5 6 0 -0.796444 0.810704 -0.224980 6 1 0 -0.911919 0.779771 -1.309042 7 6 0 0.505027 0.111926 0.173135 8 1 0 0.542457 0.004756 1.256836 9 6 0 1.764779 0.756332 -0.375134 10 1 0 1.800866 1.784187 -0.019368 11 1 0 1.691769 0.801101 -1.463366 12 6 0 3.035419 0.030482 0.042959 13 1 0 3.046263 -0.992980 -0.324817 14 1 0 3.123827 -0.001812 1.128496 15 1 0 3.912826 0.539295 -0.350297 16 8 0 -1.921884 0.166556 0.357193 17 8 0 -2.387818 -0.866502 -0.500711 18 1 0 -2.094529 -1.661070 -0.043184 19 8 0 0.482651 -1.246294 -0.355807 20 8 0 0.088206 -2.126718 0.513083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086580 0.000000 3 H 1.768615 1.089448 0.000000 4 H 1.762767 1.086312 1.765435 0.000000 5 C 2.164633 1.518794 2.160847 2.136075 0.000000 6 H 2.485190 2.158724 3.065253 2.502766 1.090634 7 C 2.843864 2.527103 2.739391 3.455948 1.529905 8 H 3.279998 2.812058 2.586705 3.752018 2.153598 9 C 2.820229 3.076706 3.358749 4.091593 2.566196 10 H 2.198408 2.705279 2.876403 3.736918 2.781360 11 H 3.004171 3.400182 3.967097 4.266525 2.779370 12 C 4.236365 4.476348 4.536296 5.530276 3.919657 13 H 4.980085 5.099624 5.236012 6.104513 4.246132 14 H 4.520999 4.641935 4.441379 5.722387 4.226181 15 H 4.642633 5.095956 5.197522 6.136543 4.718748 16 O 3.301129 2.339097 2.649159 2.507545 1.421432 17 O 4.380907 3.555875 4.034585 3.611074 2.328416 18 H 4.944335 4.110828 4.417270 4.326309 2.797810 19 O 4.152266 3.788138 4.089274 4.556728 2.425786 20 O 5.045638 4.475637 4.554161 5.172719 3.155279 6 7 8 9 10 6 H 0.000000 7 C 2.156525 0.000000 8 H 3.049523 1.089630 0.000000 9 C 2.835039 1.517510 2.173077 0.000000 10 H 3.167224 2.124315 2.525602 1.088281 0.000000 11 H 2.608345 2.135757 3.058526 1.091597 1.750283 12 C 4.239200 2.535048 2.772908 1.521902 2.145574 13 H 4.447308 2.815432 3.125084 2.169061 3.058916 14 H 4.779091 2.789940 2.584567 2.163955 2.501522 15 H 4.924955 3.474150 3.772001 2.159126 2.473791 16 O 2.042646 2.434493 2.628406 3.804685 4.076444 17 O 2.354122 3.127289 3.526269 4.460204 4.980252 18 H 2.993104 3.154045 3.379160 4.565992 5.200429 19 O 2.637882 1.457752 2.041891 2.377970 3.321851 20 O 3.573243 2.302353 2.302758 3.451348 4.302544 11 12 13 14 15 11 H 0.000000 12 C 2.160616 0.000000 13 H 2.519855 1.087589 0.000000 14 H 3.068096 1.089611 1.760838 0.000000 15 H 2.498111 1.087834 1.760524 1.761291 0.000000 16 O 4.095800 4.969116 5.147052 5.107099 5.889254 17 O 4.511168 5.523736 5.438398 5.812077 6.457321 18 H 4.734475 5.402327 5.191667 5.599751 6.405016 19 O 2.623067 2.881978 2.576284 3.275317 3.867099 20 O 3.879418 3.682471 3.276818 3.756188 4.741388 16 17 18 19 20 16 O 0.000000 17 O 1.421373 0.000000 18 H 1.878916 0.962647 0.000000 19 O 2.878593 2.899108 2.628997 0.000000 20 O 3.053501 2.957468 2.300129 1.298346 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 -0.080359 2.859463 -0.224345 2 6 0 -0.831782 2.251313 0.271812 3 1 0 -0.662401 2.294135 1.347160 4 1 0 -1.810025 2.673735 0.060450 5 6 0 -0.794560 0.816046 -0.223524 6 1 0 -0.908540 0.781784 -1.307645 7 6 0 0.498416 0.104604 0.179803 8 1 0 0.532827 0.001634 1.264012 9 6 0 1.766153 0.732690 -0.369001 10 1 0 1.813021 1.761585 -0.017527 11 1 0 1.695481 0.773636 -1.457538 12 6 0 3.027967 -0.005397 0.054365 13 1 0 3.028096 -1.030470 -0.309056 14 1 0 3.114179 -0.034052 1.140182 15 1 0 3.911619 0.491997 -0.339517 16 8 0 -1.928048 0.186875 0.359415 17 8 0 -2.403946 -0.844600 -0.494916 18 1 0 -2.120249 -1.640414 -0.033521 19 8 0 0.461891 -1.255522 -0.343423 20 8 0 0.056252 -2.127824 0.528499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1208160 1.2763698 0.8643063 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 508.9437303983 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 = 508.9316427952 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000173 0.000627 0.003199 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.861343726 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.000571683 0.000227848 -0.000454410 2 6 -0.000286923 -0.000440246 0.000180848 3 1 0.000121787 0.000258334 0.000753166 4 1 -0.000731279 0.000322145 -0.000045821 5 6 -0.000319186 -0.001155437 -0.000209198 6 1 0.000138728 0.000016340 -0.001043313 7 6 -0.000349737 -0.001136331 -0.000242877 8 1 0.000036234 0.000302192 0.000980711 9 6 -0.000069424 -0.000119618 -0.000232751 10 1 -0.000137693 0.000781135 0.000314864 11 1 0.000019647 0.000177798 -0.000808580 12 6 0.000039968 -0.000105547 -0.000078242 13 1 0.000142431 -0.000655068 -0.000185543 14 1 0.000175710 -0.000090108 0.000808417 15 1 0.000651021 0.000347149 -0.000238339 16 8 -0.001010942 0.000430516 0.001474008 17 8 -0.001312770 0.001824845 -0.001869949 18 1 0.002160184 -0.000602783 0.001074606 19 8 0.000394179 0.000185719 -0.000752439 20 8 -0.000233618 -0.000568883 0.000574842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160184 RMS 0.000709017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592474 RMS 0.000647632 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= -6.98D-05 DEPred=-3.24D-04 R= 2.16D-01 Trust test= 2.16D-01 RLast= 1.80D-01 DXMaxT set to 4.08D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00314 0.00351 0.00370 0.00691 Eigenvalues --- 0.01106 0.01256 0.03492 0.03725 0.04176 Eigenvalues --- 0.04818 0.04862 0.04978 0.05461 0.05515 Eigenvalues --- 0.05545 0.05760 0.07408 0.07805 0.08394 Eigenvalues --- 0.12244 0.15895 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16372 0.16683 0.17097 Eigenvalues --- 0.19382 0.19501 0.21947 0.22079 0.26825 Eigenvalues --- 0.28428 0.29151 0.29454 0.29984 0.33857 Eigenvalues --- 0.34024 0.34064 0.34128 0.34168 0.34237 Eigenvalues --- 0.34304 0.34328 0.34387 0.35099 0.36460 Eigenvalues --- 0.36776 0.40555 0.52217 0.56830 RFO step: Lambda=-1.80924677D-04 EMin= 2.30947934D-03 Quartic linear search produced a step of -0.43727. Iteration 1 RMS(Cart)= 0.02742584 RMS(Int)= 0.00205000 Iteration 2 RMS(Cart)= 0.00192060 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05334 0.00073 0.00131 -0.00093 0.00038 2.05372 R2 2.05876 0.00077 0.00074 0.00011 0.00085 2.05961 R3 2.05283 0.00079 0.00095 -0.00021 0.00074 2.05357 R4 2.87010 0.00050 -0.00043 0.00193 0.00150 2.87161 R5 2.06100 0.00102 0.00048 0.00091 0.00140 2.06240 R6 2.89110 0.00101 -0.00087 0.00373 0.00286 2.89396 R7 2.68612 -0.00034 0.00186 -0.00331 -0.00145 2.68467 R8 2.05910 0.00095 0.00064 0.00051 0.00115 2.06026 R9 2.86768 0.00098 -0.00086 0.00356 0.00270 2.87038 R10 2.75475 0.00042 0.00287 -0.00388 -0.00101 2.75374 R11 2.05655 0.00084 0.00147 -0.00103 0.00045 2.05700 R12 2.06282 0.00081 0.00074 0.00019 0.00093 2.06375 R13 2.87598 0.00117 0.00055 0.00152 0.00207 2.87805 R14 2.05525 0.00068 0.00083 -0.00019 0.00064 2.05589 R15 2.05907 0.00082 0.00092 -0.00009 0.00082 2.05989 R16 2.05571 0.00077 0.00101 -0.00033 0.00068 2.05639 R17 2.68601 -0.00069 0.00609 -0.01070 -0.00462 2.68139 R18 1.81914 0.00167 0.00210 -0.00155 0.00055 1.81969 R19 2.45352 0.00084 0.00490 -0.00710 -0.00220 2.45131 A1 1.89779 0.00000 0.00015 -0.00040 -0.00025 1.89754 A2 1.89259 0.00012 0.00116 -0.00180 -0.00064 1.89195 A3 1.94233 -0.00042 -0.00196 0.00178 -0.00018 1.94215 A4 1.89312 -0.00017 0.00051 -0.00120 -0.00069 1.89243 A5 1.93398 0.00038 0.00050 0.00063 0.00113 1.93511 A6 1.90296 0.00009 -0.00029 0.00085 0.00057 1.90352 A7 1.92977 -0.00003 0.00104 -0.00176 -0.00073 1.92904 A8 1.95431 0.00024 -0.00229 0.00443 0.00214 1.95645 A9 1.83899 -0.00020 -0.00165 0.00200 0.00036 1.83935 A10 1.91322 -0.00013 0.00193 -0.00366 -0.00173 1.91149 A11 1.88643 0.00017 0.00178 -0.00208 -0.00030 1.88612 A12 1.93905 -0.00005 -0.00082 0.00108 0.00028 1.93932 A13 1.91023 -0.00005 0.00178 -0.00399 -0.00222 1.90801 A14 2.00228 -0.00027 -0.00274 0.00374 0.00100 2.00328 A15 1.89450 0.00030 -0.00052 0.00233 0.00183 1.89633 A16 1.95258 0.00003 0.00133 -0.00324 -0.00192 1.95066 A17 1.84394 0.00006 0.00157 -0.00123 0.00034 1.84428 A18 1.85178 -0.00004 -0.00125 0.00245 0.00120 1.85298 A19 1.88650 -0.00026 -0.00153 0.00112 -0.00041 1.88609 A20 1.89872 0.00005 0.00037 0.00028 0.00065 1.89936 A21 1.97285 0.00028 -0.00033 0.00151 0.00118 1.97402 A22 1.86438 0.00001 0.00041 -0.00122 -0.00081 1.86357 A23 1.91024 0.00002 0.00098 -0.00181 -0.00083 1.90941 A24 1.92759 -0.00012 0.00011 0.00000 0.00011 1.92770 A25 1.94361 0.00017 -0.00028 0.00116 0.00088 1.94449 A26 1.93432 0.00014 0.00059 -0.00044 0.00014 1.93446 A27 1.92945 -0.00001 -0.00159 0.00259 0.00100 1.93045 A28 1.88409 -0.00014 0.00051 -0.00121 -0.00070 1.88339 A29 1.88585 -0.00009 0.00059 -0.00138 -0.00079 1.88506 A30 1.88449 -0.00009 0.00024 -0.00088 -0.00064 1.88385 A31 1.91953 -0.00359 -0.00839 0.00652 -0.00188 1.91765 A32 1.78561 -0.00237 -0.01012 0.00916 -0.00096 1.78465 A33 1.97539 -0.00002 -0.00695 0.01189 0.00493 1.98032 D1 -0.97218 0.00006 -0.00932 0.02020 0.01089 -0.96129 D2 1.16683 0.00004 -0.00770 0.01734 0.00964 1.17646 D3 -3.00635 -0.00001 -0.01100 0.02241 0.01141 -2.99494 D4 -3.08614 0.00009 -0.00852 0.01907 0.01055 -3.07559 D5 -0.94713 0.00007 -0.00690 0.01620 0.00930 -0.93783 D6 1.16288 0.00002 -0.01020 0.02128 0.01107 1.17395 D7 1.11466 0.00001 -0.00927 0.01963 0.01036 1.12502 D8 -3.02951 -0.00001 -0.00766 0.01676 0.00910 -3.02041 D9 -0.91950 -0.00006 -0.01096 0.02184 0.01088 -0.90863 D10 1.14771 -0.00021 -0.00674 0.00563 -0.00110 1.14661 D11 -1.06354 0.00000 -0.00787 0.01043 0.00256 -1.06098 D12 -3.13098 0.00000 -0.00420 0.00331 -0.00089 -3.13187 D13 -2.98707 -0.00017 -0.00561 0.00381 -0.00180 -2.98888 D14 1.08486 0.00003 -0.00675 0.00861 0.00186 1.08671 D15 -0.98259 0.00004 -0.00308 0.00149 -0.00159 -0.98418 D16 -0.90330 -0.00007 -0.00267 -0.00045 -0.00312 -0.90642 D17 -3.11456 0.00013 -0.00380 0.00434 0.00054 -3.11402 D18 1.10118 0.00014 -0.00014 -0.00277 -0.00291 1.09827 D19 2.61415 -0.00011 -0.00335 0.00381 0.00046 2.61461 D20 0.55064 -0.00006 -0.00456 0.00584 0.00127 0.55192 D21 -1.54907 0.00002 -0.00758 0.01101 0.00343 -1.54564 D22 1.02535 -0.00019 -0.00654 0.01067 0.00414 1.02948 D23 -0.99291 -0.00009 -0.00640 0.01137 0.00497 -0.98794 D24 -3.14076 -0.00016 -0.00658 0.01014 0.00356 -3.13720 D25 -1.16398 0.00007 -0.00786 0.01584 0.00799 -1.15599 D26 3.10095 0.00017 -0.00772 0.01654 0.00882 3.10977 D27 0.95310 0.00009 -0.00790 0.01531 0.00741 0.96051 D28 3.11669 0.00000 -0.00967 0.01753 0.00786 3.12456 D29 1.09843 0.00011 -0.00953 0.01823 0.00870 1.10713 D30 -1.04942 0.00003 -0.00971 0.01700 0.00728 -1.04213 D31 -1.68604 -0.00012 -0.01129 0.01792 0.00663 -1.67941 D32 0.36129 0.00001 -0.00866 0.01378 0.00512 0.36641 D33 2.43682 0.00005 -0.00697 0.01064 0.00366 2.44048 D34 1.06973 0.00013 0.00138 0.00066 0.00204 1.07177 D35 -1.02796 0.00009 0.00053 0.00171 0.00224 -1.02572 D36 -3.11681 0.00012 0.00088 0.00142 0.00230 -3.11451 D37 -3.10985 -0.00001 -0.00010 0.00181 0.00171 -3.10814 D38 1.07564 -0.00004 -0.00095 0.00286 0.00191 1.07756 D39 -1.01321 -0.00001 -0.00060 0.00257 0.00197 -1.01124 D40 -1.06202 -0.00005 0.00106 -0.00077 0.00029 -1.06174 D41 3.12347 -0.00008 0.00021 0.00028 0.00049 3.12396 D42 1.03462 -0.00005 0.00056 -0.00001 0.00055 1.03516 D43 1.85180 -0.00232 -0.06258 -0.09190 -0.15448 1.69732 Item Value Threshold Converged? Maximum Force 0.003592 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.218153 0.001800 NO RMS Displacement 0.027586 0.001200 NO Predicted change in Energy=-1.977294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.117698 2.865794 -0.232186 2 6 0 -0.854238 2.248365 0.275140 3 1 0 -0.671430 2.296522 1.348519 4 1 0 -1.840901 2.657941 0.075990 5 6 0 -0.804091 0.812145 -0.218733 6 1 0 -0.921251 0.776089 -1.303200 7 6 0 0.498268 0.111399 0.178829 8 1 0 0.537350 0.011242 1.263755 9 6 0 1.760028 0.751778 -0.373483 10 1 0 1.801059 1.779324 -0.016645 11 1 0 1.683905 0.798907 -1.461897 12 6 0 3.031008 0.021540 0.039894 13 1 0 3.039327 -1.001600 -0.329839 14 1 0 3.122334 -0.013594 1.125540 15 1 0 3.909479 0.528732 -0.354075 16 8 0 -1.929017 0.172452 0.367458 17 8 0 -2.393454 -0.862796 -0.484555 18 1 0 -1.979087 -1.643433 -0.102248 19 8 0 0.472800 -1.249556 -0.341396 20 8 0 0.073670 -2.126946 0.526679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086780 0.000000 3 H 1.768987 1.089898 0.000000 4 H 1.762840 1.086701 1.765677 0.000000 5 C 2.165362 1.519590 2.162695 2.137476 0.000000 6 H 2.481862 2.159455 3.066878 2.507846 1.091374 7 C 2.852198 2.530843 2.740644 3.459359 1.531416 8 H 3.288676 2.813999 2.586666 3.751251 2.153759 9 C 2.831057 3.081375 3.356117 4.099046 2.569494 10 H 2.215514 2.712146 2.871301 3.747589 2.786231 11 H 3.004993 3.400058 3.960921 4.271460 2.781323 12 C 4.251841 4.484331 4.538292 5.539622 3.924274 13 H 4.993304 5.107653 5.240632 6.113393 4.251339 14 H 4.542257 4.653253 4.447359 5.733442 4.231516 15 H 4.657775 5.103532 5.196983 6.146980 4.724021 16 O 3.300688 2.339463 2.656253 2.504072 1.420664 17 O 4.375516 3.553258 4.038169 3.607647 2.324255 18 H 4.880038 4.068635 4.397491 4.307282 2.724710 19 O 4.158932 3.791648 4.091423 4.560259 2.428190 20 O 5.053707 4.479691 4.560446 5.173380 3.156637 6 7 8 9 10 6 H 0.000000 7 C 2.157140 0.000000 8 H 3.049880 1.090240 0.000000 9 C 2.837996 1.518938 2.173449 0.000000 10 H 3.173748 2.125429 2.522399 1.088517 0.000000 11 H 2.610085 2.137845 3.060095 1.092090 1.750342 12 C 4.241886 2.538139 2.777817 1.522996 2.146107 13 H 4.449021 2.820372 3.134530 2.170909 3.060219 14 H 4.782568 2.792420 2.588795 2.165350 2.502980 15 H 4.929297 3.477717 3.775767 2.161079 2.474525 16 O 2.042320 2.435369 2.629127 3.807055 4.079589 17 O 2.350214 3.122689 3.522803 4.457645 4.979325 18 H 2.900929 3.048889 3.307018 4.448773 5.100205 19 O 2.640394 1.457217 2.042128 2.379774 3.323229 20 O 3.572945 2.304664 2.308708 3.455597 4.305580 11 12 13 14 15 11 H 0.000000 12 C 2.162027 0.000000 13 H 2.522013 1.087928 0.000000 14 H 3.069864 1.090047 1.761015 0.000000 15 H 2.500688 1.088194 1.760587 1.761526 0.000000 16 O 4.097828 4.973120 5.152579 5.111307 5.893690 17 O 4.510134 5.521040 5.436756 5.808396 6.456031 18 H 4.607730 5.281419 5.064408 5.494391 6.281474 19 O 2.630304 2.881925 2.578503 3.271015 3.869526 20 O 3.886889 3.687655 3.285597 3.757559 4.747819 16 17 18 19 20 16 O 0.000000 17 O 1.418931 0.000000 18 H 1.876317 0.962939 0.000000 19 O 2.879810 2.895771 2.494810 0.000000 20 O 3.053415 2.950825 2.200715 1.297179 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 -0.105785 2.863388 -0.235604 2 6 0 -0.846980 2.249915 0.269738 3 1 0 -0.667907 2.298537 1.343725 4 1 0 -1.831036 2.663719 0.066467 5 6 0 -0.801532 0.812889 -0.222240 6 1 0 -0.914863 0.776057 -1.307088 7 6 0 0.496162 0.106728 0.180951 8 1 0 0.530798 0.007702 1.266132 9 6 0 1.762839 0.740715 -0.367469 10 1 0 1.807217 1.768494 -0.011702 11 1 0 1.690936 0.786877 -1.456211 12 6 0 3.028963 0.005223 0.051457 13 1 0 3.034002 -1.018389 -0.317027 14 1 0 3.116134 -0.029015 1.137473 15 1 0 3.911169 0.507954 -0.339874 16 8 0 -1.931498 0.179007 0.360561 17 8 0 -2.397488 -0.855151 -0.491926 18 1 0 -1.988076 -1.637196 -0.107168 19 8 0 0.466436 -1.254724 -0.337747 20 8 0 0.060138 -2.129250 0.529893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1188989 1.2776977 0.8643023 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.1442729258 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.1321843148 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000021 0.000180 -0.002409 Ang= -0.28 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) = -497.861473570 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0057 = 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 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 0.000631043 0.000180810 -0.000369177 2 6 0.000331603 -0.000479535 0.000368517 3 1 0.000074411 0.000186689 0.000476054 4 1 -0.000509349 0.000022491 -0.000112157 5 6 -0.000101005 0.000161568 -0.000762884 6 1 0.000064525 0.000077432 -0.000618124 7 6 0.000049614 0.000252106 0.001294752 8 1 0.000045483 0.000151377 0.000655683 9 6 -0.000210336 -0.000453999 -0.000471005 10 1 -0.000351343 0.000646884 0.000336207 11 1 0.000038832 0.000077690 -0.000486937 12 6 -0.000199530 -0.000170404 0.000071600 13 1 0.000058387 -0.000441544 -0.000162988 14 1 0.000099643 -0.000045900 0.000536328 15 1 0.000327849 0.000343345 -0.000217449 16 8 -0.000171072 0.000484527 0.001280906 17 8 -0.001198862 0.000764913 -0.001767675 18 1 0.000522397 -0.001604873 0.001091052 19 8 0.001199368 0.000820458 -0.002879774 20 8 -0.000701659 -0.000974037 0.001737072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879774 RMS 0.000741477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036947 RMS 0.000488050 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= -1.30D-04 DEPred=-1.98D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 6.8616D-01 4.7958D-01 Trust test= 6.57D-01 RLast= 1.60D-01 DXMaxT set to 4.80D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00212 0.00314 0.00363 0.00378 0.00695 Eigenvalues --- 0.01213 0.01628 0.03465 0.03663 0.04159 Eigenvalues --- 0.04813 0.04863 0.05260 0.05463 0.05514 Eigenvalues --- 0.05540 0.05755 0.07448 0.07807 0.08433 Eigenvalues --- 0.12292 0.15807 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16070 0.16433 0.16730 0.17294 Eigenvalues --- 0.19423 0.20023 0.21944 0.25827 0.26909 Eigenvalues --- 0.28440 0.29184 0.29454 0.31191 0.33857 Eigenvalues --- 0.34025 0.34059 0.34128 0.34180 0.34234 Eigenvalues --- 0.34318 0.34326 0.34411 0.35292 0.35672 Eigenvalues --- 0.36424 0.40728 0.53321 0.58033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.12378512D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73336 0.26664 Iteration 1 RMS(Cart)= 0.02296579 RMS(Int)= 0.00014769 Iteration 2 RMS(Cart)= 0.00020954 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 0.00070 -0.00010 0.00161 0.00151 2.05522 R2 2.05961 0.00049 -0.00023 0.00142 0.00119 2.06080 R3 2.05357 0.00049 -0.00020 0.00141 0.00122 2.05478 R4 2.87161 0.00001 -0.00040 0.00104 0.00064 2.87225 R5 2.06240 0.00061 -0.00037 0.00176 0.00139 2.06378 R6 2.89396 0.00032 -0.00076 0.00217 0.00141 2.89537 R7 2.68467 0.00108 0.00039 0.00146 0.00184 2.68651 R8 2.06026 0.00064 -0.00031 0.00171 0.00140 2.06165 R9 2.87038 -0.00007 -0.00072 0.00140 0.00068 2.87105 R10 2.75374 0.00054 0.00027 0.00126 0.00153 2.75527 R11 2.05700 0.00071 -0.00012 0.00168 0.00157 2.05857 R12 2.06375 0.00049 -0.00025 0.00147 0.00122 2.06497 R13 2.87805 0.00045 -0.00055 0.00219 0.00164 2.87968 R14 2.05589 0.00047 -0.00017 0.00131 0.00114 2.05703 R15 2.05989 0.00054 -0.00022 0.00154 0.00132 2.06121 R16 2.05639 0.00050 -0.00018 0.00144 0.00125 2.05764 R17 2.68139 0.00124 0.00123 0.00141 0.00264 2.68403 R18 1.81969 0.00196 -0.00015 0.00289 0.00274 1.82243 R19 2.45131 0.00204 0.00059 0.00213 0.00272 2.45403 A1 1.89754 0.00000 0.00007 -0.00017 -0.00011 1.89743 A2 1.89195 0.00027 0.00017 0.00056 0.00073 1.89268 A3 1.94215 -0.00036 0.00005 -0.00155 -0.00150 1.94065 A4 1.89243 -0.00001 0.00018 -0.00017 0.00002 1.89245 A5 1.93511 0.00033 -0.00030 0.00180 0.00150 1.93661 A6 1.90352 -0.00022 -0.00015 -0.00046 -0.00061 1.90291 A7 1.92904 0.00028 0.00020 -0.00061 -0.00042 1.92862 A8 1.95645 -0.00105 -0.00057 -0.00279 -0.00336 1.95309 A9 1.83935 -0.00003 -0.00010 -0.00074 -0.00084 1.83852 A10 1.91149 0.00017 0.00046 -0.00007 0.00038 1.91187 A11 1.88612 -0.00007 0.00008 0.00211 0.00219 1.88831 A12 1.93932 0.00073 -0.00007 0.00228 0.00221 1.94153 A13 1.90801 0.00016 0.00059 -0.00006 0.00053 1.90854 A14 2.00328 -0.00067 -0.00027 -0.00252 -0.00278 2.00050 A15 1.89633 0.00041 -0.00049 0.00143 0.00094 1.89727 A16 1.95066 0.00019 0.00051 -0.00061 -0.00010 1.95056 A17 1.84428 0.00013 -0.00009 0.00314 0.00304 1.84732 A18 1.85298 -0.00015 -0.00032 -0.00082 -0.00114 1.85184 A19 1.88609 -0.00037 0.00011 -0.00264 -0.00253 1.88356 A20 1.89936 0.00012 -0.00017 0.00131 0.00113 1.90049 A21 1.97402 0.00009 -0.00031 0.00082 0.00050 1.97453 A22 1.86357 0.00002 0.00022 -0.00033 -0.00011 1.86346 A23 1.90941 0.00020 0.00022 0.00025 0.00047 1.90989 A24 1.92770 -0.00008 -0.00003 0.00046 0.00043 1.92812 A25 1.94449 0.00010 -0.00023 0.00079 0.00056 1.94505 A26 1.93446 0.00011 -0.00004 0.00065 0.00061 1.93507 A27 1.93045 -0.00024 -0.00027 -0.00070 -0.00096 1.92949 A28 1.88339 -0.00005 0.00019 -0.00017 0.00002 1.88340 A29 1.88506 0.00005 0.00021 -0.00027 -0.00006 1.88500 A30 1.88385 0.00003 0.00017 -0.00035 -0.00018 1.88367 A31 1.91765 0.00079 0.00050 -0.00039 0.00011 1.91775 A32 1.78465 -0.00013 0.00026 -0.00233 -0.00208 1.78257 A33 1.98032 -0.00136 -0.00131 -0.00142 -0.00274 1.97759 D1 -0.96129 0.00011 -0.00290 0.00329 0.00038 -0.96091 D2 1.17646 -0.00020 -0.00257 0.00079 -0.00178 1.17469 D3 -2.99494 0.00007 -0.00304 0.00152 -0.00152 -2.99646 D4 -3.07559 0.00012 -0.00281 0.00333 0.00051 -3.07507 D5 -0.93783 -0.00019 -0.00248 0.00083 -0.00165 -0.93947 D6 1.17395 0.00009 -0.00295 0.00156 -0.00139 1.17257 D7 1.12502 0.00007 -0.00276 0.00272 -0.00004 1.12498 D8 -3.02041 -0.00024 -0.00243 0.00023 -0.00220 -3.02261 D9 -0.90863 0.00004 -0.00290 0.00096 -0.00194 -0.91057 D10 1.14661 -0.00007 0.00029 0.02593 0.02623 1.17284 D11 -1.06098 0.00006 -0.00068 0.02876 0.02808 -1.03290 D12 -3.13187 0.00039 0.00024 0.03040 0.03064 -3.10124 D13 -2.98888 -0.00031 0.00048 0.02318 0.02366 -2.96522 D14 1.08671 -0.00018 -0.00050 0.02601 0.02551 1.11223 D15 -0.98418 0.00015 0.00042 0.02764 0.02807 -0.95611 D16 -0.90642 0.00017 0.00083 0.02717 0.02800 -0.87842 D17 -3.11402 0.00030 -0.00014 0.03000 0.02986 -3.08416 D18 1.09827 0.00063 0.00078 0.03164 0.03241 1.13069 D19 2.61461 0.00036 -0.00012 -0.00010 -0.00022 2.61439 D20 0.55192 0.00009 -0.00034 -0.00003 -0.00036 0.55156 D21 -1.54564 -0.00052 -0.00091 -0.00265 -0.00357 -1.54921 D22 1.02948 -0.00014 -0.00110 -0.00183 -0.00294 1.02655 D23 -0.98794 -0.00003 -0.00133 -0.00073 -0.00205 -0.98999 D24 -3.13720 -0.00008 -0.00095 -0.00283 -0.00378 -3.14098 D25 -1.15599 0.00003 -0.00213 0.00082 -0.00131 -1.15730 D26 3.10977 0.00014 -0.00235 0.00192 -0.00043 3.10934 D27 0.96051 0.00009 -0.00198 -0.00018 -0.00216 0.95835 D28 3.12456 -0.00013 -0.00210 -0.00213 -0.00423 3.12033 D29 1.10713 -0.00002 -0.00232 -0.00102 -0.00334 1.10379 D30 -1.04213 -0.00007 -0.00194 -0.00313 -0.00507 -1.04720 D31 -1.67941 -0.00036 -0.00177 -0.00007 -0.00184 -1.68125 D32 0.36641 0.00009 -0.00137 0.00220 0.00084 0.36725 D33 2.44048 0.00030 -0.00098 0.00263 0.00165 2.44213 D34 1.07177 0.00019 -0.00054 0.00465 0.00411 1.07588 D35 -1.02572 0.00012 -0.00060 0.00390 0.00330 -1.02242 D36 -3.11451 0.00016 -0.00061 0.00437 0.00376 -3.11076 D37 -3.10814 -0.00008 -0.00046 0.00201 0.00156 -3.10658 D38 1.07756 -0.00015 -0.00051 0.00126 0.00075 1.07831 D39 -1.01124 -0.00011 -0.00052 0.00173 0.00121 -1.01003 D40 -1.06174 0.00002 -0.00008 0.00204 0.00196 -1.05978 D41 3.12396 -0.00005 -0.00013 0.00128 0.00115 3.12511 D42 1.03516 -0.00001 -0.00015 0.00175 0.00161 1.03677 D43 1.69732 0.00079 0.04119 -0.01361 0.02758 1.72490 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.083485 0.001800 NO RMS Displacement 0.022974 0.001200 NO Predicted change in Energy=-5.354756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102604 2.852805 -0.256419 2 6 0 -0.841475 2.245883 0.261791 3 1 0 -0.651031 2.302558 1.334066 4 1 0 -1.826910 2.661345 0.065251 5 6 0 -0.805676 0.805236 -0.221365 6 1 0 -0.930093 0.762194 -1.305508 7 6 0 0.497218 0.102222 0.173297 8 1 0 0.532021 -0.012390 1.257682 9 6 0 1.758018 0.757484 -0.364548 10 1 0 1.788333 1.781127 0.006816 11 1 0 1.687887 0.819053 -1.453290 12 6 0 3.032670 0.030938 0.047218 13 1 0 3.052581 -0.987016 -0.337846 14 1 0 3.117535 -0.019599 1.133481 15 1 0 3.909656 0.551994 -0.333580 16 8 0 -1.931436 0.178878 0.379800 17 8 0 -2.411843 -0.860473 -0.460609 18 1 0 -2.019732 -1.644220 -0.058070 19 8 0 0.481489 -1.250832 -0.369693 20 8 0 0.081452 -2.142884 0.485071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087578 0.000000 3 H 1.770081 1.090530 0.000000 4 H 1.764472 1.087345 1.766724 0.000000 5 C 2.165196 1.519929 2.164545 2.137804 0.000000 6 H 2.481125 2.160003 3.068868 2.507995 1.092107 7 C 2.847832 2.528876 2.739953 3.458664 1.532162 8 H 3.302210 2.824551 2.600853 3.759695 2.155348 9 C 2.804278 3.060228 3.328072 4.081804 2.568133 10 H 2.189390 2.682704 2.825594 3.721314 2.780883 11 H 2.962180 3.372688 3.929464 4.248978 2.781311 12 C 4.229074 4.467776 4.515074 5.525838 3.924866 13 H 4.970518 5.096555 5.228129 6.105937 4.255806 14 H 4.533411 4.643922 4.431110 5.725043 4.231731 15 H 4.625788 5.079073 5.161917 6.125082 4.723461 16 O 3.301407 2.339755 2.657081 2.504499 1.421640 17 O 4.377523 3.554907 4.040555 3.608584 2.326284 18 H 4.892643 4.077193 4.403231 4.311645 2.738692 19 O 4.146545 3.791573 4.100242 4.563224 2.430270 20 O 5.053770 4.490315 4.584679 5.186397 3.158712 6 7 8 9 10 6 H 0.000000 7 C 2.158620 0.000000 8 H 3.050852 1.090980 0.000000 9 C 2.848046 1.519297 2.174260 0.000000 10 H 3.185947 2.124480 2.521842 1.089346 0.000000 11 H 2.622764 2.139468 3.062138 1.092734 1.751453 12 C 4.250657 2.539585 2.778551 1.523863 2.147828 13 H 4.456209 2.824462 3.138284 2.172530 3.062634 14 H 4.789901 2.793359 2.588505 2.167080 2.505746 15 H 4.940850 3.479074 3.776117 2.161651 2.475207 16 O 2.045289 2.438623 2.622190 3.808006 4.067309 17 O 2.354248 3.129098 3.512563 4.473785 4.983775 18 H 2.921343 3.072235 3.302349 4.487037 5.122359 19 O 2.630701 1.458026 2.045639 2.379682 3.323007 20 O 3.559336 2.304466 2.310616 3.456134 4.305814 11 12 13 14 15 11 H 0.000000 12 C 2.163582 0.000000 13 H 2.523586 1.088532 0.000000 14 H 3.072233 1.090745 1.762078 0.000000 15 H 2.502265 1.088858 1.761575 1.762511 0.000000 16 O 4.107255 4.977433 5.168632 5.108770 5.896311 17 O 4.540265 5.540326 5.467267 5.815686 6.478623 18 H 4.664846 5.323908 5.122358 5.518215 6.329052 19 O 2.629449 2.885355 2.584788 3.274783 3.873476 20 O 3.887280 3.691463 3.292542 3.761193 4.752652 16 17 18 19 20 16 O 0.000000 17 O 1.420327 0.000000 18 H 1.877022 0.964390 0.000000 19 O 2.903105 2.920961 2.551072 0.000000 20 O 3.074635 2.958954 2.226801 1.298618 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 -0.076224 2.850678 -0.268240 2 6 0 -0.823533 2.253639 0.249350 3 1 0 -0.638104 2.314298 1.322286 4 1 0 -1.803922 2.677404 0.045440 5 6 0 -0.799007 0.810123 -0.225881 6 1 0 -0.918221 0.762402 -1.310412 7 6 0 0.495049 0.096869 0.179345 8 1 0 0.523146 -0.012199 1.264496 9 6 0 1.764820 0.737166 -0.355413 10 1 0 1.802996 1.762467 0.010611 11 1 0 1.700913 0.793507 -1.444821 12 6 0 3.030322 0.000744 0.066896 13 1 0 3.042494 -1.019423 -0.312595 14 1 0 3.109081 -0.044721 1.153843 15 1 0 3.914207 0.511349 -0.312104 16 8 0 -1.933797 0.197784 0.372746 17 8 0 -2.419763 -0.841474 -0.464576 18 1 0 -2.037248 -1.626732 -0.055798 19 8 0 0.469196 -1.258892 -0.356457 20 8 0 0.056236 -2.142452 0.500977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1181591 1.2749950 0.8605793 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 508.5774713482 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 = 508.5653609738 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000338 -0.000393 0.002469 Ang= -0.29 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) = -497.861525021 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0057 = 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 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 -0.000019573 0.000002894 -0.000096001 2 6 -0.000093665 0.000007008 0.000133506 3 1 0.000036158 0.000068875 0.000068371 4 1 -0.000108847 -0.000040415 0.000024992 5 6 0.000175105 0.000129022 -0.000216608 6 1 0.000027100 -0.000042004 -0.000043395 7 6 -0.000246777 0.000159308 0.000345834 8 1 -0.000011044 0.000026691 0.000054460 9 6 0.000135342 -0.000159447 -0.000115368 10 1 0.000028036 -0.000034160 0.000115437 11 1 0.000035958 0.000009399 -0.000059451 12 6 -0.000173057 -0.000102673 -0.000041831 13 1 -0.000007919 -0.000067172 -0.000030469 14 1 -0.000012263 0.000003270 0.000074191 15 1 0.000016164 0.000106556 -0.000052724 16 8 0.000077240 0.000317078 0.000437036 17 8 -0.000162289 -0.000025660 -0.000554220 18 1 0.000313655 -0.000337265 0.000283599 19 8 0.000373361 0.000224078 -0.000850424 20 8 -0.000382687 -0.000245383 0.000523064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850424 RMS 0.000217245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653572 RMS 0.000204145 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= -5.15D-05 DEPred=-5.35D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 8.0656D-01 2.7169D-01 Trust test= 9.61D-01 RLast= 9.06D-02 DXMaxT set to 4.80D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00168 0.00313 0.00365 0.00400 0.00704 Eigenvalues --- 0.01293 0.01661 0.03466 0.03876 0.04338 Eigenvalues --- 0.04831 0.04855 0.05257 0.05450 0.05536 Eigenvalues --- 0.05540 0.05752 0.07530 0.07850 0.08468 Eigenvalues --- 0.12214 0.15807 0.15974 0.16000 0.16000 Eigenvalues --- 0.16003 0.16070 0.16659 0.16824 0.17294 Eigenvalues --- 0.19457 0.21929 0.23746 0.25352 0.28305 Eigenvalues --- 0.28494 0.29441 0.29801 0.31331 0.33843 Eigenvalues --- 0.33987 0.34055 0.34129 0.34179 0.34239 Eigenvalues --- 0.34309 0.34322 0.34409 0.35372 0.35937 Eigenvalues --- 0.37739 0.42373 0.51282 0.58060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.35610637D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90402 0.08047 0.01550 Iteration 1 RMS(Cart)= 0.01977981 RMS(Int)= 0.00015347 Iteration 2 RMS(Cart)= 0.00018725 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05522 0.00003 -0.00015 0.00107 0.00092 2.05614 R2 2.06080 0.00008 -0.00013 0.00108 0.00095 2.06175 R3 2.05478 0.00008 -0.00013 0.00104 0.00091 2.05570 R4 2.87225 0.00008 -0.00008 0.00078 0.00070 2.87295 R5 2.06378 0.00004 -0.00015 0.00131 0.00115 2.06494 R6 2.89537 -0.00018 -0.00018 0.00087 0.00069 2.89605 R7 2.68651 -0.00009 -0.00015 0.00050 0.00034 2.68685 R8 2.06165 0.00005 -0.00015 0.00129 0.00114 2.06279 R9 2.87105 -0.00005 -0.00011 0.00064 0.00054 2.87159 R10 2.75527 0.00014 -0.00013 0.00067 0.00054 2.75581 R11 2.05857 0.00001 -0.00016 0.00103 0.00087 2.05944 R12 2.06497 0.00006 -0.00013 0.00105 0.00092 2.06589 R13 2.87968 -0.00013 -0.00019 0.00092 0.00073 2.88041 R14 2.05703 0.00007 -0.00012 0.00097 0.00085 2.05788 R15 2.06121 0.00007 -0.00014 0.00113 0.00099 2.06220 R16 2.05764 0.00008 -0.00013 0.00105 0.00092 2.05856 R17 2.68403 0.00038 -0.00018 0.00077 0.00059 2.68462 R18 1.82243 0.00052 -0.00027 0.00267 0.00240 1.82483 R19 2.45403 0.00063 -0.00023 0.00160 0.00137 2.45540 A1 1.89743 0.00000 0.00001 0.00016 0.00017 1.89761 A2 1.89268 0.00005 -0.00006 0.00039 0.00033 1.89301 A3 1.94065 -0.00006 0.00015 -0.00138 -0.00124 1.93941 A4 1.89245 -0.00001 0.00001 -0.00022 -0.00021 1.89224 A5 1.93661 0.00012 -0.00016 0.00213 0.00196 1.93857 A6 1.90291 -0.00010 0.00005 -0.00108 -0.00103 1.90188 A7 1.92862 -0.00014 0.00005 0.00064 0.00070 1.92932 A8 1.95309 0.00065 0.00029 0.00100 0.00129 1.95438 A9 1.83852 0.00003 0.00007 -0.00013 -0.00006 1.83846 A10 1.91187 -0.00013 -0.00001 -0.00086 -0.00087 1.91100 A11 1.88831 0.00017 -0.00021 0.00134 0.00113 1.88944 A12 1.94153 -0.00060 -0.00022 -0.00193 -0.00214 1.93939 A13 1.90854 -0.00013 -0.00002 -0.00010 -0.00012 1.90842 A14 2.00050 0.00055 0.00025 0.00066 0.00091 2.00141 A15 1.89727 -0.00038 -0.00012 -0.00145 -0.00157 1.89570 A16 1.95056 -0.00012 0.00004 0.00015 0.00019 1.95075 A17 1.84732 0.00015 -0.00030 0.00247 0.00217 1.84950 A18 1.85184 -0.00012 0.00009 -0.00166 -0.00157 1.85027 A19 1.88356 0.00001 0.00025 -0.00211 -0.00186 1.88170 A20 1.90049 0.00010 -0.00012 0.00161 0.00149 1.90198 A21 1.97453 -0.00015 -0.00007 -0.00022 -0.00029 1.97424 A22 1.86346 0.00001 0.00002 0.00043 0.00045 1.86391 A23 1.90989 0.00005 -0.00003 0.00019 0.00016 1.91005 A24 1.92812 -0.00002 -0.00004 0.00009 0.00005 1.92817 A25 1.94505 0.00002 -0.00007 0.00076 0.00069 1.94574 A26 1.93507 -0.00001 -0.00006 0.00035 0.00029 1.93536 A27 1.92949 -0.00012 0.00008 -0.00113 -0.00106 1.92843 A28 1.88340 0.00001 0.00001 0.00003 0.00004 1.88344 A29 1.88500 0.00005 0.00002 0.00007 0.00009 1.88509 A30 1.88367 0.00005 0.00003 -0.00008 -0.00005 1.88362 A31 1.91775 -0.00056 0.00002 -0.00096 -0.00094 1.91681 A32 1.78257 -0.00025 0.00021 -0.00175 -0.00154 1.78103 A33 1.97759 -0.00057 0.00019 -0.00263 -0.00245 1.97514 D1 -0.96091 0.00005 -0.00021 0.01276 0.01255 -0.94836 D2 1.17469 0.00024 0.00002 0.01281 0.01283 1.18751 D3 -2.99646 -0.00010 -0.00003 0.01094 0.01091 -2.98555 D4 -3.07507 0.00001 -0.00021 0.01205 0.01183 -3.06324 D5 -0.93947 0.00020 0.00001 0.01210 0.01211 -0.92736 D6 1.17257 -0.00014 -0.00004 0.01023 0.01019 1.18276 D7 1.12498 0.00001 -0.00016 0.01170 0.01154 1.13652 D8 -3.02261 0.00020 0.00007 0.01175 0.01182 -3.01079 D9 -0.91057 -0.00014 0.00002 0.00988 0.00990 -0.90067 D10 1.17284 0.00004 -0.00250 0.02011 0.01761 1.19045 D11 -1.03290 -0.00012 -0.00273 0.01949 0.01676 -1.01614 D12 -3.10124 -0.00006 -0.00293 0.02220 0.01928 -3.08196 D13 -2.96522 0.00021 -0.00224 0.02101 0.01876 -2.94645 D14 1.11223 0.00006 -0.00248 0.02039 0.01791 1.13014 D15 -0.95611 0.00012 -0.00267 0.02310 0.02043 -0.93568 D16 -0.87842 -0.00003 -0.00264 0.02090 0.01826 -0.86016 D17 -3.08416 -0.00019 -0.00287 0.02028 0.01741 -3.06675 D18 1.13069 -0.00013 -0.00307 0.02299 0.01993 1.15062 D19 2.61439 0.00006 0.00001 0.01803 0.01804 2.63244 D20 0.55156 0.00012 0.00002 0.01670 0.01671 0.56827 D21 -1.54921 0.00054 0.00029 0.01807 0.01836 -1.53084 D22 1.02655 0.00021 0.00022 0.01229 0.01251 1.03905 D23 -0.98999 0.00014 0.00012 0.01207 0.01219 -0.97780 D24 -3.14098 0.00019 0.00031 0.01092 0.01123 -3.12975 D25 -1.15730 0.00004 0.00000 0.01177 0.01178 -1.14553 D26 3.10934 -0.00003 -0.00010 0.01156 0.01146 3.12080 D27 0.95835 0.00001 0.00009 0.01041 0.01050 0.96885 D28 3.12033 -0.00002 0.00028 0.00971 0.01000 3.13032 D29 1.10379 -0.00009 0.00019 0.00950 0.00968 1.11347 D30 -1.04720 -0.00004 0.00037 0.00835 0.00872 -1.03848 D31 -1.68125 0.00034 0.00007 0.01833 0.01840 -1.66285 D32 0.36725 0.00008 -0.00016 0.01879 0.01863 0.38588 D33 2.44213 -0.00004 -0.00022 0.01936 0.01915 2.46128 D34 1.07588 0.00003 -0.00043 0.00493 0.00451 1.08039 D35 -1.02242 0.00001 -0.00035 0.00415 0.00380 -1.01862 D36 -3.11076 0.00003 -0.00040 0.00476 0.00437 -3.10639 D37 -3.10658 -0.00001 -0.00018 0.00224 0.00206 -3.10452 D38 1.07831 -0.00003 -0.00010 0.00146 0.00135 1.07966 D39 -1.01003 -0.00002 -0.00015 0.00207 0.00192 -1.00811 D40 -1.05978 0.00002 -0.00019 0.00293 0.00274 -1.05704 D41 3.12511 0.00000 -0.00012 0.00215 0.00203 3.12714 D42 1.03677 0.00002 -0.00016 0.00276 0.00260 1.03937 D43 1.72490 -0.00009 -0.00025 -0.00550 -0.00575 1.71915 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.074738 0.001800 NO RMS Displacement 0.019800 0.001200 NO Predicted change in Energy=-1.980249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.110190 2.854581 -0.284544 2 6 0 -0.840836 2.249951 0.248805 3 1 0 -0.636841 2.316751 1.318513 4 1 0 -1.830548 2.660686 0.061356 5 6 0 -0.807273 0.805730 -0.224913 6 1 0 -0.933580 0.754802 -1.309110 7 6 0 0.495104 0.102120 0.171800 8 1 0 0.523277 -0.022027 1.255933 9 6 0 1.758626 0.763553 -0.352745 10 1 0 1.789869 1.780180 0.038627 11 1 0 1.691354 0.845878 -1.440786 12 6 0 3.030878 0.026213 0.048555 13 1 0 3.051400 -0.983934 -0.357729 14 1 0 3.112119 -0.046992 1.134333 15 1 0 3.909844 0.554754 -0.318509 16 8 0 -1.931533 0.183961 0.384198 17 8 0 -2.399699 -0.876208 -0.437434 18 1 0 -1.998325 -1.648157 -0.018520 19 8 0 0.484959 -1.245189 -0.386171 20 8 0 0.059454 -2.142351 0.451886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088063 0.000000 3 H 1.770992 1.091032 0.000000 4 H 1.765467 1.087828 1.767391 0.000000 5 C 2.165010 1.520299 2.166655 2.137733 0.000000 6 H 2.477253 2.161290 3.071179 2.512991 1.092718 7 C 2.854938 2.530582 2.738766 3.459352 1.532525 8 H 3.324037 2.834960 2.611450 3.763570 2.156026 9 C 2.805267 3.054250 3.308139 4.080780 2.569427 10 H 2.206581 2.680573 2.795521 3.726020 2.786423 11 H 2.935532 3.352332 3.898421 4.237188 2.779046 12 C 4.239921 4.469372 4.506830 5.529383 3.926045 13 H 4.973450 5.096607 5.225651 6.106743 4.255572 14 H 4.562413 4.656819 4.435752 5.736964 4.235129 15 H 4.631526 5.075875 5.143619 6.126284 4.724716 16 O 3.301017 2.340142 2.664200 2.499718 1.421820 17 O 4.379955 3.560035 4.047962 3.616952 2.325919 18 H 4.889834 4.075106 4.400203 4.312848 2.735465 19 O 4.143989 3.791693 4.105094 4.562643 2.429431 20 O 5.053755 4.488216 4.595591 5.176272 3.146499 6 7 8 9 10 6 H 0.000000 7 C 2.158756 0.000000 8 H 3.050466 1.091582 0.000000 9 C 2.857042 1.519581 2.175102 0.000000 10 H 3.207019 2.123685 2.516752 1.089806 0.000000 11 H 2.629813 2.141173 3.064303 1.093223 1.752509 12 C 4.253355 2.539901 2.783550 1.524250 2.148628 13 H 4.450663 2.827466 3.149694 2.173707 3.064129 14 H 4.793847 2.792395 2.591816 2.168024 2.507484 15 H 4.947734 3.479329 3.778939 2.161599 2.474573 16 O 2.046719 2.437289 2.613130 3.807398 4.064009 17 O 2.359982 3.115794 3.484380 4.470755 4.983524 18 H 2.928057 3.052357 3.259909 4.476911 5.109518 19 O 2.619931 1.458313 2.047950 2.378737 3.322063 20 O 3.532807 2.303452 2.314605 3.461054 4.307130 11 12 13 14 15 11 H 0.000000 12 C 2.164327 0.000000 13 H 2.524073 1.088984 0.000000 14 H 3.073601 1.091271 1.762894 0.000000 15 H 2.503189 1.089345 1.762392 1.763297 0.000000 16 O 4.110232 4.976250 5.171465 5.104357 5.895165 17 O 4.550715 5.526456 5.452745 5.791216 6.470867 18 H 4.675124 5.301028 5.104506 5.478087 6.312628 19 O 2.634419 2.878741 2.579861 3.263369 3.869652 20 O 3.895486 3.700636 3.308949 3.764973 4.763758 16 17 18 19 20 16 O 0.000000 17 O 1.420639 0.000000 18 H 1.877046 0.965658 0.000000 19 O 2.911249 2.908612 2.542489 0.000000 20 O 3.062734 2.905416 2.167940 1.299343 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 -0.068513 2.851825 -0.303154 2 6 0 -0.811776 2.262271 0.229638 3 1 0 -0.615001 2.335357 1.300287 4 1 0 -1.794054 2.685431 0.031054 5 6 0 -0.795270 0.813697 -0.231525 6 1 0 -0.914030 0.755250 -1.316196 7 6 0 0.493848 0.095050 0.181216 8 1 0 0.511983 -0.020156 1.266550 9 6 0 1.770662 0.733887 -0.339131 10 1 0 1.813464 1.753295 0.043824 11 1 0 1.712866 0.807800 -1.428320 12 6 0 3.029142 -0.018017 0.078251 13 1 0 3.038305 -1.031811 -0.319270 14 1 0 3.101054 -0.083030 1.165207 15 1 0 3.918350 0.494777 -0.286475 16 8 0 -1.932917 0.213263 0.374124 17 8 0 -2.409929 -0.847159 -0.442075 18 1 0 -2.022843 -1.621114 -0.013527 19 8 0 0.468681 -1.256727 -0.365355 20 8 0 0.024013 -2.140497 0.476971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1197809 1.2813235 0.8613003 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 508.9450315362 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 = 508.9329253982 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000310 0.000783 0.002439 Ang= 0.30 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) = -497.861533322 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000174852 -0.000162724 0.000079417 2 6 -0.000164961 0.000024877 0.000060935 3 1 -0.000022266 -0.000048609 -0.000262447 4 1 0.000196062 -0.000090371 0.000057464 5 6 0.000326989 -0.000054031 0.000237518 6 1 0.000014617 0.000041202 0.000317388 7 6 -0.000244633 0.000574936 -0.000302734 8 1 0.000007411 -0.000030766 -0.000414279 9 6 0.000060559 -0.000049787 0.000012441 10 1 0.000055976 -0.000232497 -0.000045045 11 1 0.000015535 -0.000036014 0.000275582 12 6 0.000052576 -0.000023190 -0.000034603 13 1 -0.000048743 0.000260891 0.000083752 14 1 -0.000058481 0.000036036 -0.000261660 15 1 -0.000193467 -0.000089481 0.000086794 16 8 -0.000028920 0.000546134 0.000006783 17 8 -0.000164747 -0.000557359 0.000094994 18 1 -0.000232728 0.000467810 -0.000294208 19 8 0.000344012 -0.000587217 0.000583040 20 8 0.000260061 0.000010162 -0.000281132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587217 RMS 0.000239675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897728 RMS 0.000252739 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= -8.30D-06 DEPred=-1.98D-05 R= 4.19D-01 Trust test= 4.19D-01 RLast= 8.68D-02 DXMaxT set to 4.80D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00106 0.00313 0.00364 0.00401 0.00728 Eigenvalues --- 0.01465 0.01724 0.03461 0.03934 0.04395 Eigenvalues --- 0.04834 0.04941 0.05402 0.05450 0.05543 Eigenvalues --- 0.05571 0.05752 0.07589 0.08154 0.08476 Eigenvalues --- 0.12175 0.15550 0.15968 0.16000 0.16000 Eigenvalues --- 0.16010 0.16078 0.16566 0.16747 0.18387 Eigenvalues --- 0.19576 0.21959 0.24283 0.26566 0.28299 Eigenvalues --- 0.29062 0.29443 0.30753 0.33062 0.33892 Eigenvalues --- 0.34045 0.34126 0.34155 0.34239 0.34263 Eigenvalues --- 0.34319 0.34388 0.34914 0.35774 0.36693 Eigenvalues --- 0.40431 0.42216 0.53234 0.57817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.05152882D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60076 0.50767 -0.04832 -0.06011 Iteration 1 RMS(Cart)= 0.00800420 RMS(Int)= 0.00002715 Iteration 2 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 -0.00025 -0.00018 -0.00013 -0.00031 2.05583 R2 2.06175 -0.00027 -0.00020 -0.00007 -0.00027 2.06148 R3 2.05570 -0.00022 -0.00019 -0.00003 -0.00022 2.05548 R4 2.87295 -0.00028 -0.00012 -0.00023 -0.00035 2.87260 R5 2.06494 -0.00032 -0.00023 -0.00006 -0.00028 2.06465 R6 2.89605 0.00021 0.00005 0.00051 0.00056 2.89661 R7 2.68685 0.00005 -0.00002 -0.00011 -0.00013 2.68672 R8 2.06279 -0.00041 -0.00023 -0.00021 -0.00045 2.06234 R9 2.87159 -0.00020 0.00002 -0.00025 -0.00022 2.87137 R10 2.75581 0.00041 -0.00011 0.00064 0.00053 2.75634 R11 2.05944 -0.00023 -0.00015 -0.00017 -0.00032 2.05911 R12 2.06589 -0.00028 -0.00018 -0.00013 -0.00031 2.06558 R13 2.88041 -0.00033 0.00001 -0.00062 -0.00061 2.87981 R14 2.05788 -0.00028 -0.00018 -0.00014 -0.00032 2.05756 R15 2.06220 -0.00027 -0.00020 -0.00007 -0.00028 2.06193 R16 2.05856 -0.00023 -0.00019 -0.00005 -0.00024 2.05833 R17 2.68462 0.00031 -0.00023 0.00026 0.00003 2.68465 R18 1.82483 -0.00060 -0.00063 0.00044 -0.00018 1.82464 R19 2.45540 -0.00027 -0.00039 0.00005 -0.00034 2.45507 A1 1.89761 0.00004 -0.00009 0.00029 0.00019 1.89780 A2 1.89301 0.00002 -0.00009 0.00013 0.00004 1.89305 A3 1.93941 -0.00005 0.00032 -0.00072 -0.00040 1.93901 A4 1.89224 0.00002 0.00004 -0.00005 -0.00001 1.89224 A5 1.93857 -0.00004 -0.00055 0.00097 0.00041 1.93898 A6 1.90188 0.00001 0.00038 -0.00062 -0.00024 1.90165 A7 1.92932 0.00012 -0.00037 -0.00028 -0.00065 1.92867 A8 1.95438 -0.00029 -0.00075 0.00086 0.00011 1.95449 A9 1.83846 -0.00049 -0.00005 -0.00156 -0.00160 1.83685 A10 1.91100 -0.00002 0.00029 -0.00032 -0.00004 1.91096 A11 1.88944 -0.00012 -0.00023 0.00009 -0.00015 1.88930 A12 1.93939 0.00080 0.00111 0.00118 0.00229 1.94168 A13 1.90842 -0.00005 -0.00003 -0.00048 -0.00051 1.90791 A14 2.00141 -0.00033 -0.00060 0.00087 0.00026 2.00167 A15 1.89570 0.00090 0.00084 0.00252 0.00336 1.89906 A16 1.95075 0.00015 -0.00020 -0.00079 -0.00100 1.94975 A17 1.84950 -0.00020 -0.00052 -0.00023 -0.00075 1.84875 A18 1.85027 -0.00044 0.00057 -0.00187 -0.00129 1.84898 A19 1.88170 0.00002 0.00044 -0.00064 -0.00020 1.88150 A20 1.90198 -0.00001 -0.00043 0.00085 0.00042 1.90240 A21 1.97424 0.00004 0.00024 -0.00033 -0.00009 1.97415 A22 1.86391 0.00002 -0.00024 0.00057 0.00033 1.86424 A23 1.91005 -0.00005 -0.00006 -0.00022 -0.00029 1.90976 A24 1.92817 -0.00002 0.00003 -0.00018 -0.00015 1.92803 A25 1.94574 -0.00005 -0.00016 0.00020 0.00004 1.94578 A26 1.93536 -0.00005 -0.00004 -0.00018 -0.00022 1.93514 A27 1.92843 0.00000 0.00038 -0.00056 -0.00018 1.92825 A28 1.88344 0.00005 -0.00006 0.00016 0.00011 1.88355 A29 1.88509 0.00004 -0.00009 0.00030 0.00021 1.88530 A30 1.88362 0.00002 -0.00004 0.00010 0.00007 1.88368 A31 1.91681 0.00044 0.00027 0.00076 0.00103 1.91785 A32 1.78103 0.00004 0.00033 -0.00003 0.00031 1.78134 A33 1.97514 0.00054 0.00098 0.00000 0.00098 1.97612 D1 -0.94836 -0.00006 -0.00432 0.01180 0.00749 -0.94087 D2 1.18751 -0.00020 -0.00474 0.01178 0.00705 1.19456 D3 -2.98555 0.00030 -0.00383 0.01271 0.00887 -2.97668 D4 -3.06324 -0.00005 -0.00403 0.01127 0.00723 -3.05601 D5 -0.92736 -0.00019 -0.00445 0.01125 0.00679 -0.92057 D6 1.18276 0.00031 -0.00355 0.01217 0.00862 1.19138 D7 1.13652 -0.00006 -0.00399 0.01113 0.00714 1.14366 D8 -3.01079 -0.00020 -0.00441 0.01111 0.00670 -3.00409 D9 -0.90067 0.00030 -0.00351 0.01204 0.00853 -0.89214 D10 1.19045 -0.00016 -0.00426 0.01157 0.00731 1.19777 D11 -1.01614 -0.00007 -0.00349 0.01237 0.00888 -1.00727 D12 -3.08196 0.00006 -0.00443 0.01241 0.00798 -3.07398 D13 -2.94645 -0.00022 -0.00503 0.01156 0.00653 -2.93992 D14 1.13014 -0.00013 -0.00427 0.01236 0.00809 1.13823 D15 -0.93568 0.00000 -0.00521 0.01241 0.00720 -0.92848 D16 -0.86016 0.00012 -0.00444 0.01220 0.00776 -0.85240 D17 -3.06675 0.00021 -0.00368 0.01300 0.00932 -3.05743 D18 1.15062 0.00034 -0.00462 0.01304 0.00843 1.15904 D19 2.63244 -0.00024 -0.00720 0.00185 -0.00535 2.62709 D20 0.56827 -0.00007 -0.00663 0.00295 -0.00368 0.56458 D21 -1.53084 -0.00045 -0.00751 0.00258 -0.00493 -1.53578 D22 1.03905 -0.00025 -0.00506 0.01114 0.00608 1.04513 D23 -0.97780 -0.00028 -0.00479 0.01037 0.00558 -0.97222 D24 -3.12975 -0.00027 -0.00468 0.01020 0.00552 -3.12423 D25 -1.14553 -0.00004 -0.00436 0.01177 0.00741 -1.13812 D26 3.12080 -0.00007 -0.00409 0.01100 0.00691 3.12771 D27 0.96885 -0.00006 -0.00398 0.01083 0.00685 0.97571 D28 3.13032 0.00038 -0.00398 0.01352 0.00954 3.13986 D29 1.11347 0.00035 -0.00371 0.01275 0.00904 1.12251 D30 -1.03848 0.00036 -0.00359 0.01258 0.00899 -1.02949 D31 -1.66285 -0.00025 -0.00715 0.00581 -0.00134 -1.66419 D32 0.38588 0.00002 -0.00704 0.00638 -0.00066 0.38522 D33 2.46128 -0.00011 -0.00724 0.00445 -0.00280 2.45848 D34 1.08039 -0.00001 -0.00123 0.00309 0.00185 1.08224 D35 -1.01862 0.00000 -0.00102 0.00287 0.00184 -1.01678 D36 -3.10639 0.00000 -0.00120 0.00322 0.00202 -3.10437 D37 -3.10452 0.00000 -0.00055 0.00190 0.00135 -3.10317 D38 1.07966 0.00002 -0.00034 0.00168 0.00134 1.08100 D39 -1.00811 0.00002 -0.00052 0.00203 0.00151 -1.00660 D40 -1.05704 -0.00001 -0.00086 0.00235 0.00149 -1.05555 D41 3.12714 0.00000 -0.00066 0.00213 0.00148 3.12862 D42 1.03937 0.00001 -0.00083 0.00249 0.00165 1.04103 D43 1.71915 -0.00006 -0.00400 -0.00432 -0.00832 1.71083 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.028394 0.001800 NO RMS Displacement 0.008004 0.001200 NO Predicted change in Energy=-1.176329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.115144 2.852738 -0.299569 2 6 0 -0.840075 2.249529 0.242772 3 1 0 -0.627379 2.321752 1.310285 4 1 0 -1.831990 2.657466 0.061636 5 6 0 -0.807867 0.803511 -0.224923 6 1 0 -0.935798 0.748847 -1.308597 7 6 0 0.495219 0.100854 0.172297 8 1 0 0.521489 -0.025242 1.256014 9 6 0 1.758752 0.766112 -0.347013 10 1 0 1.790369 1.779185 0.052974 11 1 0 1.691799 0.857391 -1.434195 12 6 0 3.030519 0.025345 0.048246 13 1 0 3.051602 -0.980727 -0.367560 14 1 0 3.110627 -0.058066 1.133224 15 1 0 3.909494 0.557680 -0.312893 16 8 0 -1.933089 0.187276 0.387860 17 8 0 -2.409374 -0.871746 -0.430607 18 1 0 -2.004231 -1.644404 -0.016885 19 8 0 0.492684 -1.246079 -0.387399 20 8 0 0.070456 -2.147118 0.447876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087897 0.000000 3 H 1.770865 1.090890 0.000000 4 H 1.765265 1.087712 1.767177 0.000000 5 C 2.164433 1.520113 2.166679 2.137310 0.000000 6 H 2.473452 2.160545 3.070456 2.514662 1.092567 7 C 2.857982 2.530766 2.736354 3.458961 1.532821 8 H 3.332853 2.838151 2.613662 3.763287 2.155735 9 C 2.804949 3.049963 3.295493 4.078926 2.569793 10 H 2.215351 2.678896 2.778618 3.727323 2.789264 11 H 2.921272 3.340757 3.880093 4.230233 2.777332 12 C 4.243857 4.468371 4.499606 5.529217 3.925987 13 H 4.972761 5.094331 5.220770 6.104926 4.254333 14 H 4.575071 4.661110 4.434815 5.740373 4.235738 15 H 4.633053 5.072428 5.131265 6.124869 4.724581 16 O 3.298813 2.338507 2.666784 2.493688 1.421750 17 O 4.376350 3.557878 4.050265 3.609849 2.326718 18 H 4.885984 4.072517 4.403123 4.306032 2.732554 19 O 4.144571 3.793763 4.106835 4.565458 2.432828 20 O 5.058822 4.494623 4.604511 5.181940 3.151241 6 7 8 9 10 6 H 0.000000 7 C 2.158877 0.000000 8 H 3.049611 1.091345 0.000000 9 C 2.861038 1.519462 2.174110 0.000000 10 H 3.216746 2.123310 2.512632 1.089635 0.000000 11 H 2.632836 2.141254 3.063641 1.093060 1.752454 12 C 4.253957 2.539457 2.785049 1.523929 2.148011 13 H 4.447059 2.827783 3.154427 2.173323 3.063441 14 H 4.794492 2.790878 2.592256 2.167473 2.507093 15 H 4.950235 3.478703 3.778868 2.161088 2.473181 16 O 2.046440 2.439388 2.612242 3.808513 4.063306 17 O 2.359791 3.121875 3.485860 4.479156 4.989902 18 H 2.921937 3.054335 3.259021 4.481028 5.111245 19 O 2.620858 1.458594 2.047456 2.377703 3.321165 20 O 3.533321 2.304289 2.314924 3.459639 4.304637 11 12 13 14 15 11 H 0.000000 12 C 2.163817 0.000000 13 H 2.522985 1.088815 0.000000 14 H 3.072910 1.091125 1.762707 0.000000 15 H 2.503062 1.089219 1.762289 1.763119 0.000000 16 O 4.112025 4.977847 5.175136 5.104393 5.896103 17 O 4.562535 5.534123 5.462427 5.794657 6.479600 18 H 4.682775 5.304811 5.111251 5.477316 6.317352 19 O 2.637848 2.871744 2.572716 3.252275 3.864413 20 O 3.898464 3.693410 3.303428 3.751863 4.757406 16 17 18 19 20 16 O 0.000000 17 O 1.420656 0.000000 18 H 1.877213 0.965560 0.000000 19 O 2.922312 2.926420 2.555490 0.000000 20 O 3.076879 2.923673 2.184731 1.299166 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 -0.083853 2.849858 -0.316449 2 6 0 -0.819469 2.258764 0.224843 3 1 0 -0.614252 2.336989 1.293397 4 1 0 -1.805460 2.675983 0.032833 5 6 0 -0.799377 0.808886 -0.231441 6 1 0 -0.919521 0.747177 -1.315628 7 6 0 0.492883 0.095291 0.181338 8 1 0 0.509410 -0.022645 1.266166 9 6 0 1.767550 0.742783 -0.333196 10 1 0 1.807092 1.758536 0.059215 11 1 0 1.709993 0.826316 -1.421539 12 6 0 3.028096 -0.008597 0.077671 13 1 0 3.041447 -1.018043 -0.330200 14 1 0 3.098909 -0.084424 1.163852 15 1 0 3.915571 0.511374 -0.280681 16 8 0 -1.935933 0.209644 0.377263 17 8 0 -2.417371 -0.850502 -0.436721 18 1 0 -2.023863 -1.624253 -0.013912 19 8 0 0.480024 -1.255852 -0.367975 20 8 0 0.041583 -2.145744 0.470890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1194596 1.2788303 0.8595253 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 508.6842249370 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 = 508.6720995174 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000434 -0.000268 -0.001805 Ang= -0.21 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) = -497.861542281 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000031753 -0.000066111 0.000077905 2 6 0.000039110 0.000148023 0.000040291 3 1 -0.000014856 -0.000025630 -0.000162690 4 1 0.000150351 -0.000082901 0.000016388 5 6 0.000262293 -0.000091620 0.000025582 6 1 0.000002311 -0.000000128 0.000215354 7 6 -0.000261987 0.000385120 -0.000056432 8 1 -0.000010210 -0.000037200 -0.000224217 9 6 -0.000025264 0.000079612 -0.000051790 10 1 0.000014186 -0.000084600 -0.000048317 11 1 0.000006280 -0.000008705 0.000157615 12 6 0.000111168 -0.000028155 -0.000001514 13 1 -0.000015915 0.000189070 0.000068184 14 1 -0.000024734 0.000011530 -0.000159698 15 1 -0.000122517 -0.000054065 0.000064150 16 8 0.000046445 0.000160260 0.000090242 17 8 0.000216973 -0.000583144 0.000078918 18 1 -0.000167302 0.000346425 -0.000199282 19 8 -0.000140773 -0.000298392 0.000205496 20 8 -0.000033806 0.000040614 -0.000136185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583144 RMS 0.000154144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562570 RMS 0.000116325 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.96D-06 DEPred=-1.18D-05 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 8.0656D-01 1.2727D-01 Trust test= 7.62D-01 RLast= 4.24D-02 DXMaxT set to 4.80D-01 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00096 0.00312 0.00364 0.00426 0.00739 Eigenvalues --- 0.01488 0.01778 0.03454 0.03922 0.04396 Eigenvalues --- 0.04855 0.04923 0.05409 0.05471 0.05543 Eigenvalues --- 0.05561 0.05761 0.07590 0.08395 0.08474 Eigenvalues --- 0.12239 0.15761 0.15975 0.16000 0.16002 Eigenvalues --- 0.16010 0.16067 0.16642 0.16763 0.19477 Eigenvalues --- 0.21119 0.22555 0.24429 0.26568 0.28672 Eigenvalues --- 0.29406 0.29780 0.31217 0.33837 0.34019 Eigenvalues --- 0.34065 0.34127 0.34163 0.34239 0.34317 Eigenvalues --- 0.34336 0.34439 0.35158 0.36116 0.38423 Eigenvalues --- 0.39255 0.45001 0.54848 0.58223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.16171677D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76739 0.17109 0.06792 0.01159 -0.01799 Iteration 1 RMS(Cart)= 0.00475183 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 -0.00010 0.00003 -0.00023 -0.00019 2.05563 R2 2.06148 -0.00017 0.00003 -0.00037 -0.00034 2.06114 R3 2.05548 -0.00017 0.00002 -0.00035 -0.00034 2.05514 R4 2.87260 -0.00004 0.00007 -0.00021 -0.00014 2.87245 R5 2.06465 -0.00021 0.00003 -0.00044 -0.00041 2.06425 R6 2.89661 -0.00056 -0.00011 -0.00095 -0.00107 2.89555 R7 2.68672 -0.00006 0.00000 -0.00005 -0.00005 2.68666 R8 2.06234 -0.00022 0.00006 -0.00054 -0.00048 2.06186 R9 2.87137 -0.00001 0.00007 -0.00007 0.00000 2.87137 R10 2.75634 0.00021 -0.00017 0.00081 0.00065 2.75699 R11 2.05911 -0.00010 0.00004 -0.00024 -0.00020 2.05892 R12 2.06558 -0.00016 0.00004 -0.00038 -0.00034 2.06525 R13 2.87981 -0.00011 0.00014 -0.00045 -0.00031 2.87950 R14 2.05756 -0.00020 0.00004 -0.00049 -0.00045 2.05712 R15 2.06193 -0.00016 0.00003 -0.00035 -0.00033 2.06160 R16 2.05833 -0.00015 0.00002 -0.00032 -0.00030 2.05803 R17 2.68465 0.00023 -0.00011 0.00053 0.00042 2.68507 R18 1.82464 -0.00043 -0.00008 -0.00039 -0.00046 1.82418 R19 2.45507 -0.00010 -0.00003 -0.00015 -0.00018 2.45489 A1 1.89780 -0.00001 -0.00006 -0.00003 -0.00009 1.89771 A2 1.89305 0.00003 -0.00004 0.00030 0.00026 1.89331 A3 1.93901 0.00000 0.00016 -0.00042 -0.00026 1.93874 A4 1.89224 0.00003 0.00000 0.00013 0.00013 1.89236 A5 1.93898 -0.00002 -0.00019 0.00033 0.00014 1.93913 A6 1.90165 -0.00002 0.00013 -0.00029 -0.00016 1.90148 A7 1.92867 0.00000 0.00009 -0.00016 -0.00007 1.92859 A8 1.95449 -0.00006 -0.00009 -0.00032 -0.00041 1.95407 A9 1.83685 0.00020 0.00038 0.00011 0.00049 1.83734 A10 1.91096 0.00003 0.00003 -0.00037 -0.00034 1.91062 A11 1.88930 -0.00003 -0.00003 -0.00006 -0.00008 1.88921 A12 1.94168 -0.00014 -0.00038 0.00084 0.00046 1.94214 A13 1.90791 0.00005 0.00009 -0.00058 -0.00049 1.90742 A14 2.00167 -0.00013 -0.00012 -0.00038 -0.00050 2.00117 A15 1.89906 -0.00010 -0.00065 0.00168 0.00104 1.90009 A16 1.94975 0.00002 0.00019 -0.00045 -0.00026 1.94949 A17 1.84875 -0.00007 0.00007 -0.00057 -0.00050 1.84824 A18 1.84898 0.00024 0.00041 0.00039 0.00080 1.84978 A19 1.88150 -0.00002 0.00014 -0.00059 -0.00045 1.88105 A20 1.90240 -0.00003 -0.00017 0.00050 0.00033 1.90273 A21 1.97415 0.00011 0.00006 0.00041 0.00047 1.97462 A22 1.86424 0.00001 -0.00012 0.00005 -0.00007 1.86416 A23 1.90976 -0.00005 0.00004 -0.00050 -0.00045 1.90931 A24 1.92803 -0.00002 0.00004 0.00010 0.00013 1.92816 A25 1.94578 -0.00001 -0.00003 0.00008 0.00005 1.94583 A26 1.93514 -0.00002 0.00004 -0.00017 -0.00013 1.93501 A27 1.92825 0.00000 0.00012 -0.00023 -0.00011 1.92814 A28 1.88355 0.00001 -0.00004 0.00009 0.00005 1.88360 A29 1.88530 0.00002 -0.00007 0.00024 0.00017 1.88547 A30 1.88368 0.00001 -0.00002 0.00000 -0.00002 1.88366 A31 1.91785 -0.00020 -0.00022 0.00022 0.00001 1.91785 A32 1.78134 0.00001 -0.00001 0.00020 0.00020 1.78154 A33 1.97612 0.00015 -0.00001 0.00076 0.00075 1.97687 D1 -0.94087 0.00001 -0.00232 0.00382 0.00150 -0.93937 D2 1.19456 0.00000 -0.00227 0.00299 0.00072 1.19529 D3 -2.97668 -0.00007 -0.00254 0.00390 0.00136 -2.97531 D4 -3.05601 0.00003 -0.00222 0.00392 0.00170 -3.05430 D5 -0.92057 0.00003 -0.00217 0.00309 0.00093 -0.91964 D6 1.19138 -0.00005 -0.00244 0.00401 0.00156 1.19294 D7 1.14366 0.00002 -0.00219 0.00375 0.00156 1.14522 D8 -3.00409 0.00002 -0.00214 0.00292 0.00078 -3.00330 D9 -0.89214 -0.00006 -0.00241 0.00383 0.00142 -0.89072 D10 1.19777 0.00007 -0.00264 0.00752 0.00488 1.20265 D11 -1.00727 0.00011 -0.00287 0.00889 0.00602 -1.00125 D12 -3.07398 -0.00004 -0.00286 0.00745 0.00459 -3.06939 D13 -2.93992 0.00005 -0.00255 0.00682 0.00427 -2.93566 D14 1.13823 0.00009 -0.00279 0.00820 0.00541 1.14364 D15 -0.92848 -0.00006 -0.00278 0.00675 0.00397 -0.92451 D16 -0.85240 -0.00005 -0.00280 0.00704 0.00423 -0.84816 D17 -3.05743 -0.00002 -0.00304 0.00841 0.00537 -3.05206 D18 1.15904 -0.00017 -0.00303 0.00697 0.00394 1.16298 D19 2.62709 0.00014 0.00014 0.00406 0.00420 2.63129 D20 0.56458 0.00005 -0.00015 0.00422 0.00407 0.56865 D21 -1.53578 0.00011 0.00006 0.00420 0.00426 -1.53152 D22 1.04513 -0.00001 -0.00213 0.00157 -0.00056 1.04457 D23 -0.97222 0.00001 -0.00197 0.00157 -0.00040 -0.97262 D24 -3.12423 -0.00002 -0.00194 0.00079 -0.00114 -3.12537 D25 -1.13812 0.00002 -0.00231 0.00304 0.00073 -1.13740 D26 3.12771 0.00003 -0.00216 0.00304 0.00088 3.12860 D27 0.97571 0.00000 -0.00212 0.00226 0.00014 0.97585 D28 3.13986 -0.00004 -0.00272 0.00372 0.00100 3.14086 D29 1.12251 -0.00003 -0.00256 0.00372 0.00116 1.12367 D30 -1.02949 -0.00006 -0.00253 0.00294 0.00041 -1.02908 D31 -1.66419 0.00005 -0.00071 0.00692 0.00621 -1.65798 D32 0.38522 0.00002 -0.00089 0.00679 0.00589 0.39111 D33 2.45848 0.00012 -0.00045 0.00619 0.00573 2.46421 D34 1.08224 0.00001 -0.00065 0.00345 0.00280 1.08504 D35 -1.01678 0.00001 -0.00060 0.00340 0.00280 -1.01398 D36 -3.10437 0.00002 -0.00067 0.00365 0.00298 -3.10139 D37 -3.10317 0.00001 -0.00040 0.00262 0.00222 -3.10095 D38 1.08100 0.00002 -0.00035 0.00257 0.00221 1.08321 D39 -1.00660 0.00002 -0.00043 0.00282 0.00239 -1.00420 D40 -1.05555 -0.00001 -0.00050 0.00243 0.00194 -1.05361 D41 3.12862 -0.00001 -0.00045 0.00238 0.00193 3.13055 D42 1.04103 0.00000 -0.00052 0.00263 0.00211 1.04314 D43 1.71083 -0.00004 -0.00031 -0.00399 -0.00431 1.70652 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.016152 0.001800 NO RMS Displacement 0.004754 0.001200 NO Predicted change in Energy=-2.475802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112596 2.850355 -0.305302 2 6 0 -0.837043 2.249465 0.240045 3 1 0 -0.621330 2.323361 1.306654 4 1 0 -1.828713 2.658348 0.060787 5 6 0 -0.808225 0.802670 -0.225214 6 1 0 -0.937497 0.746514 -1.308435 7 6 0 0.494119 0.099225 0.170868 8 1 0 0.519394 -0.029067 1.254096 9 6 0 1.757624 0.766924 -0.345369 10 1 0 1.787630 1.778721 0.057674 11 1 0 1.691902 0.861477 -1.432167 12 6 0 3.029900 0.027068 0.049333 13 1 0 3.054110 -0.976791 -0.371006 14 1 0 3.107546 -0.061164 1.133935 15 1 0 3.908392 0.563028 -0.307116 16 8 0 -1.933656 0.189058 0.389745 17 8 0 -2.409208 -0.874134 -0.424117 18 1 0 -2.001072 -1.644223 -0.009124 19 8 0 0.492871 -1.247149 -0.391069 20 8 0 0.063914 -2.149381 0.439329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087794 0.000000 3 H 1.770575 1.090710 0.000000 4 H 1.765204 1.087533 1.766968 0.000000 5 C 2.164099 1.520037 2.166576 2.136992 0.000000 6 H 2.472424 2.160264 3.070032 2.514785 1.092352 7 C 2.857193 2.529883 2.735145 3.457857 1.532257 8 H 3.334997 2.839001 2.614944 3.762950 2.154696 9 C 2.800002 3.045149 3.288024 4.074833 2.568909 10 H 2.211563 2.672783 2.767611 3.721786 2.787680 11 H 2.912332 3.334422 3.871601 4.225209 2.776838 12 C 4.239339 4.464154 4.492806 5.525386 3.925320 13 H 4.967836 5.091482 5.216744 6.102676 4.255040 14 H 4.573584 4.658093 4.429482 5.737077 4.234000 15 H 4.626036 5.065827 5.120684 6.118831 4.723410 16 O 3.298765 2.338856 2.667990 2.493315 1.421721 17 O 4.377254 3.559449 4.051672 3.612553 2.326882 18 H 4.884188 4.071591 4.401896 4.306590 2.730726 19 O 4.142883 3.793848 4.107584 4.565834 2.433540 20 O 5.057963 4.494583 4.607302 5.180694 3.149103 6 7 8 9 10 6 H 0.000000 7 C 2.157972 0.000000 8 H 3.048052 1.091091 0.000000 9 C 2.862095 1.519462 2.173730 0.000000 10 H 3.218388 2.122897 2.511562 1.089532 0.000000 11 H 2.634818 2.141363 3.063308 1.092881 1.752179 12 C 4.254571 2.539718 2.785184 1.523766 2.147462 13 H 4.447638 2.829310 3.156569 2.173034 3.062775 14 H 4.793735 2.789844 2.591139 2.167109 2.507129 15 H 4.951661 3.478627 3.777998 2.160750 2.471561 16 O 2.046194 2.439276 2.610007 3.807869 4.060206 17 O 2.361028 3.119413 3.479547 4.479035 4.988307 18 H 2.921477 3.049260 3.249185 4.478223 5.106395 19 O 2.619581 1.458937 2.047191 2.378692 3.321696 20 O 3.527565 2.305076 2.316686 3.462547 4.306604 11 12 13 14 15 11 H 0.000000 12 C 2.163636 0.000000 13 H 2.522083 1.088580 0.000000 14 H 3.072490 1.090952 1.762407 0.000000 15 H 2.503525 1.089062 1.762079 1.762838 0.000000 16 O 4.112929 4.977853 5.178394 5.101975 5.895337 17 O 4.565919 5.533554 5.464541 5.789907 6.480061 18 H 4.684191 5.301634 5.111878 5.469062 6.315261 19 O 2.639671 2.872995 2.575547 3.250957 3.866467 20 O 3.901039 3.699473 3.312534 3.755905 4.763859 16 17 18 19 20 16 O 0.000000 17 O 1.420879 0.000000 18 H 1.877382 0.965314 0.000000 19 O 2.925816 2.926140 2.554076 0.000000 20 O 3.075881 2.913439 2.172663 1.299072 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 -0.072714 2.847731 -0.323944 2 6 0 -0.809795 2.261391 0.220309 3 1 0 -0.602033 2.341525 1.288045 4 1 0 -1.794284 2.682081 0.029183 5 6 0 -0.796738 0.810396 -0.232410 6 1 0 -0.917690 0.746690 -1.316174 7 6 0 0.492569 0.092847 0.180657 8 1 0 0.507031 -0.026466 1.265109 9 6 0 1.769303 0.738954 -0.330480 10 1 0 1.809676 1.753678 0.064213 11 1 0 1.713971 0.825047 -1.418559 12 6 0 3.028065 -0.014607 0.081260 13 1 0 3.042154 -1.022275 -0.330335 14 1 0 3.095424 -0.094561 1.167191 15 1 0 3.916708 0.506353 -0.272251 16 8 0 -1.935509 0.217351 0.378156 17 8 0 -2.418630 -0.846270 -0.430672 18 1 0 -2.024480 -1.618210 -0.005719 19 8 0 0.477737 -1.258165 -0.369838 20 8 0 0.029628 -2.147352 0.464507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1189947 1.2801195 0.8594500 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 508.7479374973 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 = 508.7358110557 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000057 0.000132 0.001469 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861544641 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000049743 -0.000017834 0.000036974 2 6 -0.000040493 0.000078117 0.000014398 3 1 -0.000004007 -0.000018568 -0.000040261 4 1 0.000047494 -0.000016053 0.000003933 5 6 0.000153027 -0.000144694 -0.000044968 6 1 -0.000038930 0.000022509 0.000045976 7 6 -0.000168005 0.000238795 0.000074173 8 1 0.000026310 -0.000040439 -0.000030957 9 6 -0.000017046 -0.000040431 0.000000438 10 1 0.000012770 -0.000056740 -0.000028412 11 1 -0.000007908 -0.000007687 0.000039556 12 6 0.000048959 -0.000014630 -0.000012620 13 1 -0.000004107 0.000038258 0.000016810 14 1 -0.000005847 0.000002005 -0.000045486 15 1 -0.000034968 -0.000020059 0.000019236 16 8 0.000002086 0.000081066 0.000067280 17 8 0.000066744 -0.000162225 -0.000022494 18 1 -0.000059015 0.000139503 -0.000037066 19 8 0.000027690 -0.000213074 0.000027627 20 8 0.000044990 0.000152183 -0.000084135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238795 RMS 0.000073427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173808 RMS 0.000040195 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.36D-06 DEPred=-2.48D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.0656D-01 6.4732D-02 Trust test= 9.53D-01 RLast= 2.16D-02 DXMaxT set to 4.80D-01 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00124 0.00307 0.00364 0.00432 0.00727 Eigenvalues --- 0.01470 0.01736 0.03460 0.04036 0.04549 Eigenvalues --- 0.04859 0.04958 0.05313 0.05450 0.05542 Eigenvalues --- 0.05558 0.05760 0.07588 0.08450 0.08524 Eigenvalues --- 0.12238 0.15790 0.15965 0.15996 0.16003 Eigenvalues --- 0.16010 0.16089 0.16648 0.16726 0.19531 Eigenvalues --- 0.21147 0.22740 0.24591 0.27212 0.28744 Eigenvalues --- 0.29414 0.30138 0.31443 0.33854 0.34012 Eigenvalues --- 0.34076 0.34145 0.34188 0.34208 0.34271 Eigenvalues --- 0.34384 0.34967 0.35082 0.35608 0.37063 Eigenvalues --- 0.38751 0.45260 0.51539 0.58715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.95929814D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94027 0.02386 0.01063 -0.00332 0.02857 Iteration 1 RMS(Cart)= 0.00230628 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05563 -0.00006 -0.00004 -0.00012 -0.00016 2.05547 R2 2.06114 -0.00004 -0.00003 -0.00012 -0.00015 2.06099 R3 2.05514 -0.00005 -0.00003 -0.00013 -0.00016 2.05498 R4 2.87245 0.00003 -0.00001 0.00007 0.00006 2.87251 R5 2.06425 -0.00004 -0.00003 -0.00012 -0.00016 2.06409 R6 2.89555 -0.00009 -0.00001 -0.00039 -0.00041 2.89514 R7 2.68666 -0.00003 -0.00005 0.00003 -0.00002 2.68664 R8 2.06186 -0.00003 -0.00002 -0.00009 -0.00012 2.06175 R9 2.87137 -0.00005 -0.00002 -0.00013 -0.00015 2.87121 R10 2.75699 0.00008 -0.00012 0.00040 0.00029 2.75728 R11 2.05892 -0.00006 -0.00004 -0.00012 -0.00016 2.05876 R12 2.06525 -0.00004 -0.00003 -0.00011 -0.00014 2.06511 R13 2.87950 0.00000 -0.00003 0.00002 0.00000 2.87950 R14 2.05712 -0.00004 -0.00002 -0.00014 -0.00015 2.05696 R15 2.06160 -0.00004 -0.00003 -0.00011 -0.00015 2.06145 R16 2.05803 -0.00004 -0.00003 -0.00011 -0.00014 2.05788 R17 2.68507 0.00005 -0.00012 0.00037 0.00025 2.68533 R18 1.82418 -0.00015 -0.00010 -0.00024 -0.00034 1.82384 R19 2.45489 -0.00017 -0.00009 -0.00013 -0.00022 2.45467 A1 1.89771 0.00000 0.00000 -0.00002 -0.00002 1.89769 A2 1.89331 -0.00001 -0.00005 0.00002 -0.00002 1.89329 A3 1.93874 0.00003 0.00010 0.00006 0.00017 1.93891 A4 1.89236 0.00001 0.00000 0.00007 0.00007 1.89243 A5 1.93913 -0.00003 -0.00012 -0.00010 -0.00021 1.93891 A6 1.90148 0.00000 0.00006 -0.00004 0.00002 1.90151 A7 1.92859 -0.00001 0.00002 -0.00008 -0.00006 1.92854 A8 1.95407 0.00005 0.00008 -0.00006 0.00003 1.95410 A9 1.83734 -0.00005 0.00005 -0.00032 -0.00026 1.83708 A10 1.91062 0.00000 0.00003 0.00031 0.00034 1.91096 A11 1.88921 0.00000 -0.00008 -0.00019 -0.00027 1.88895 A12 1.94214 0.00001 -0.00012 0.00031 0.00019 1.94233 A13 1.90742 0.00000 0.00004 0.00034 0.00038 1.90780 A14 2.00117 0.00006 0.00008 0.00001 0.00009 2.00126 A15 1.90009 0.00003 -0.00017 0.00036 0.00019 1.90029 A16 1.94949 0.00000 0.00005 0.00008 0.00013 1.94962 A17 1.84824 0.00000 -0.00008 -0.00035 -0.00043 1.84781 A18 1.84978 -0.00008 0.00007 -0.00050 -0.00043 1.84935 A19 1.88105 0.00001 0.00015 -0.00005 0.00011 1.88116 A20 1.90273 -0.00002 -0.00010 -0.00006 -0.00017 1.90256 A21 1.97462 0.00002 -0.00003 0.00020 0.00017 1.97479 A22 1.86416 0.00000 -0.00002 -0.00005 -0.00006 1.86410 A23 1.90931 -0.00001 0.00002 -0.00006 -0.00004 1.90927 A24 1.92816 0.00000 -0.00002 0.00000 -0.00002 1.92814 A25 1.94583 0.00000 -0.00004 0.00002 -0.00002 1.94581 A26 1.93501 -0.00001 -0.00001 -0.00004 -0.00005 1.93497 A27 1.92814 0.00000 0.00007 -0.00001 0.00005 1.92819 A28 1.88360 0.00000 -0.00001 -0.00001 -0.00002 1.88358 A29 1.88547 0.00000 -0.00002 0.00007 0.00006 1.88553 A30 1.88366 0.00000 0.00001 -0.00003 -0.00002 1.88364 A31 1.91785 -0.00010 -0.00002 -0.00042 -0.00044 1.91742 A32 1.78154 -0.00006 0.00008 -0.00048 -0.00041 1.78113 A33 1.97687 -0.00011 0.00006 -0.00039 -0.00033 1.97654 D1 -0.93937 -0.00002 -0.00069 -0.00053 -0.00121 -0.94059 D2 1.19529 0.00001 -0.00057 -0.00023 -0.00080 1.19448 D3 -2.97531 0.00001 -0.00063 -0.00009 -0.00072 -2.97604 D4 -3.05430 -0.00002 -0.00067 -0.00048 -0.00116 -3.05546 D5 -0.91964 0.00001 -0.00056 -0.00019 -0.00075 -0.92039 D6 1.19294 0.00001 -0.00062 -0.00005 -0.00067 1.19227 D7 1.14522 -0.00002 -0.00064 -0.00049 -0.00113 1.14409 D8 -3.00330 0.00001 -0.00052 -0.00019 -0.00072 -3.00402 D9 -0.89072 0.00002 -0.00059 -0.00005 -0.00064 -0.89136 D10 1.20265 -0.00001 -0.00175 -0.00128 -0.00303 1.19962 D11 -1.00125 -0.00005 -0.00190 -0.00168 -0.00359 -1.00483 D12 -3.06939 0.00000 -0.00192 -0.00131 -0.00324 -3.07263 D13 -2.93566 0.00001 -0.00164 -0.00121 -0.00285 -2.93850 D14 1.14364 -0.00003 -0.00179 -0.00161 -0.00340 1.14023 D15 -0.92451 0.00002 -0.00181 -0.00124 -0.00305 -0.92756 D16 -0.84816 0.00001 -0.00179 -0.00105 -0.00284 -0.85100 D17 -3.05206 -0.00003 -0.00195 -0.00145 -0.00340 -3.05545 D18 1.16298 0.00002 -0.00197 -0.00108 -0.00305 1.15994 D19 2.63129 -0.00001 -0.00051 0.00073 0.00022 2.63151 D20 0.56865 0.00003 -0.00052 0.00108 0.00056 0.56921 D21 -1.53152 0.00002 -0.00044 0.00063 0.00019 -1.53132 D22 1.04457 0.00001 -0.00042 0.00016 -0.00025 1.04431 D23 -0.97262 0.00001 -0.00043 0.00027 -0.00015 -0.97277 D24 -3.12537 0.00001 -0.00031 0.00018 -0.00012 -3.12549 D25 -1.13740 -0.00003 -0.00057 -0.00038 -0.00095 -1.13835 D26 3.12860 -0.00003 -0.00058 -0.00027 -0.00085 3.12775 D27 0.97585 -0.00003 -0.00046 -0.00036 -0.00082 0.97503 D28 3.14086 0.00002 -0.00053 0.00027 -0.00026 3.14060 D29 1.12367 0.00002 -0.00054 0.00039 -0.00016 1.12351 D30 -1.02908 0.00003 -0.00042 0.00030 -0.00013 -1.02921 D31 -1.65798 0.00001 -0.00074 0.00071 -0.00003 -1.65800 D32 0.39111 0.00002 -0.00082 0.00110 0.00028 0.39139 D33 2.46421 -0.00002 -0.00077 0.00079 0.00002 2.46423 D34 1.08504 -0.00001 -0.00046 0.00074 0.00028 1.08532 D35 -1.01398 -0.00001 -0.00042 0.00077 0.00035 -1.01363 D36 -3.10139 0.00000 -0.00047 0.00084 0.00037 -3.10102 D37 -3.10095 0.00000 -0.00028 0.00078 0.00050 -3.10046 D38 1.08321 0.00001 -0.00024 0.00080 0.00057 1.08378 D39 -1.00420 0.00001 -0.00028 0.00087 0.00059 -1.00361 D40 -1.05361 0.00000 -0.00029 0.00068 0.00039 -1.05323 D41 3.13055 0.00000 -0.00025 0.00071 0.00045 3.13101 D42 1.04314 0.00000 -0.00030 0.00078 0.00048 1.04362 D43 1.70652 0.00002 -0.00009 0.00263 0.00254 1.70906 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008445 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-4.195144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112805 2.851278 -0.301338 2 6 0 -0.837956 2.249399 0.241808 3 1 0 -0.624158 2.321825 1.308823 4 1 0 -1.829363 2.658158 0.061338 5 6 0 -0.807836 0.803155 -0.225175 6 1 0 -0.936331 0.748280 -1.308470 7 6 0 0.494279 0.100019 0.171375 8 1 0 0.520245 -0.026986 1.254677 9 6 0 1.757750 0.766143 -0.346737 10 1 0 1.788411 1.778692 0.054136 11 1 0 1.691395 0.858509 -1.433611 12 6 0 3.030045 0.026691 0.048653 13 1 0 3.053836 -0.977806 -0.369974 14 1 0 3.108070 -0.059752 1.133294 15 1 0 3.908466 0.561832 -0.308963 16 8 0 -1.933724 0.188534 0.387914 17 8 0 -2.407473 -0.874117 -0.427937 18 1 0 -2.001278 -1.644294 -0.011623 19 8 0 0.492635 -1.247403 -0.388443 20 8 0 0.063852 -2.147851 0.443798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087708 0.000000 3 H 1.770430 1.090630 0.000000 4 H 1.765050 1.087447 1.766877 0.000000 5 C 2.164180 1.520067 2.166390 2.136971 0.000000 6 H 2.472875 2.160185 3.069807 2.514262 1.092268 7 C 2.856822 2.529752 2.735162 3.457672 1.532043 8 H 3.332617 2.837700 2.613332 3.762275 2.154738 9 C 2.801575 3.046985 3.291581 4.075981 2.568730 10 H 2.211656 2.674806 2.773035 3.723144 2.787505 11 H 2.916900 3.337547 3.876084 4.227215 2.776605 12 C 4.240081 4.465329 4.495427 5.526176 3.925201 13 H 4.969326 5.092658 5.218578 6.103433 4.255032 14 H 4.572340 4.658115 4.430829 5.737104 4.233717 15 H 4.627336 5.067519 5.124401 6.119999 4.723215 16 O 3.298639 2.338637 2.667202 2.493309 1.421711 17 O 4.377225 3.559255 4.050999 3.612557 2.326627 18 H 4.884714 4.071657 4.401151 4.306503 2.731284 19 O 4.144071 3.794115 4.106985 4.565893 2.433653 20 O 5.057442 4.493313 4.604305 5.179600 3.148936 6 7 8 9 10 6 H 0.000000 7 C 2.157969 0.000000 8 H 3.048339 1.091030 0.000000 9 C 2.860650 1.519381 2.173706 0.000000 10 H 3.216001 2.122844 2.511975 1.089447 0.000000 11 H 2.633012 2.141115 3.063101 1.092808 1.752011 12 C 4.253776 2.539792 2.785044 1.523765 2.147369 13 H 4.447648 2.829505 3.156364 2.172956 3.062589 14 H 4.792943 2.789752 2.590878 2.167016 2.507181 15 H 4.950337 3.478601 3.777793 2.160729 2.471280 16 O 2.045930 2.439247 2.611453 3.807929 4.061318 17 O 2.360460 3.119019 3.481429 4.477290 4.987508 18 H 2.922384 3.050233 3.252272 4.478035 5.107142 19 O 2.621286 1.459090 2.046955 2.378366 3.321470 20 O 3.529643 2.304864 2.316006 3.462022 4.306237 11 12 13 14 15 11 H 0.000000 12 C 2.163565 0.000000 13 H 2.521829 1.088498 0.000000 14 H 3.072323 1.090874 1.762265 0.000000 15 H 2.503648 1.088985 1.761987 1.762698 0.000000 16 O 4.111972 4.977981 5.177886 5.102639 5.895437 17 O 4.562246 5.532196 5.462601 5.789805 6.478209 18 H 4.682083 5.301889 5.111438 5.470561 6.315099 19 O 2.638990 2.872772 2.575418 3.250646 3.866206 20 O 3.900225 3.699063 3.312286 3.755373 4.763411 16 17 18 19 20 16 O 0.000000 17 O 1.421013 0.000000 18 H 1.877086 0.965134 0.000000 19 O 2.924357 2.924299 2.553256 0.000000 20 O 3.074431 2.913720 2.173876 1.298956 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 -0.074430 2.848696 -0.319104 2 6 0 -0.811790 2.260834 0.222955 3 1 0 -0.605691 2.339237 1.291061 4 1 0 -1.796252 2.681017 0.031058 5 6 0 -0.796897 0.810527 -0.232006 6 1 0 -0.917341 0.748425 -1.315835 7 6 0 0.492622 0.093720 0.180892 8 1 0 0.508160 -0.024696 1.265366 9 6 0 1.768880 0.738990 -0.332248 10 1 0 1.809598 1.754316 0.060627 11 1 0 1.712531 0.823270 -1.420343 12 6 0 3.028115 -0.013748 0.079542 13 1 0 3.042093 -1.021880 -0.330706 14 1 0 3.096229 -0.092276 1.165451 15 1 0 3.916351 0.506907 -0.275203 16 8 0 -1.935680 0.215737 0.376814 17 8 0 -2.416736 -0.847308 -0.434233 18 1 0 -2.024071 -1.619276 -0.008366 19 8 0 0.477804 -1.258125 -0.367960 20 8 0 0.030518 -2.146014 0.468027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1191231 1.2801318 0.8597516 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 508.7760127375 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 = 508.7638887042 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000025 -0.000238 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861545165 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000003236 0.000006456 0.000003393 2 6 0.000008123 0.000020009 0.000008837 3 1 0.000002774 -0.000006125 0.000009193 4 1 -0.000003061 0.000000891 -0.000002790 5 6 0.000042070 -0.000066310 -0.000010413 6 1 -0.000010075 0.000012119 -0.000008191 7 6 -0.000048783 0.000085689 0.000023720 8 1 0.000010464 -0.000013267 0.000009994 9 6 -0.000005415 -0.000002782 0.000005497 10 1 0.000008417 0.000007805 -0.000004949 11 1 -0.000005436 -0.000002956 -0.000007437 12 6 -0.000004424 -0.000000154 -0.000005489 13 1 -0.000000989 -0.000009025 -0.000004840 14 1 0.000000673 -0.000002261 0.000007050 15 1 -0.000000343 0.000005863 -0.000003785 16 8 -0.000003779 0.000029364 0.000007319 17 8 -0.000006624 -0.000007070 -0.000004551 18 1 0.000002220 -0.000008139 0.000001034 19 8 0.000005285 -0.000083720 0.000007233 20 8 0.000012139 0.000033609 -0.000030826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085689 RMS 0.000021995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054614 RMS 0.000010698 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.24D-07 DEPred=-4.20D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.05D-02 DXMaxT set to 4.80D-01 ITU= 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00123 0.00301 0.00364 0.00430 0.00703 Eigenvalues --- 0.01399 0.01753 0.03473 0.03929 0.04389 Eigenvalues --- 0.04865 0.04959 0.05418 0.05485 0.05535 Eigenvalues --- 0.05561 0.05759 0.07590 0.08350 0.08504 Eigenvalues --- 0.12194 0.15737 0.15817 0.15991 0.16008 Eigenvalues --- 0.16011 0.16094 0.16598 0.16803 0.19526 Eigenvalues --- 0.20425 0.22360 0.24488 0.27201 0.28644 Eigenvalues --- 0.29253 0.30170 0.31423 0.33807 0.33964 Eigenvalues --- 0.34049 0.34132 0.34176 0.34244 0.34269 Eigenvalues --- 0.34371 0.34914 0.35071 0.36226 0.38703 Eigenvalues --- 0.39013 0.45895 0.53112 0.58156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.37740310D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18618 -0.16242 -0.01758 -0.00477 -0.00142 Iteration 1 RMS(Cart)= 0.00046009 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 0.00000 -0.00004 0.00002 -0.00002 2.05545 R2 2.06099 0.00001 -0.00004 0.00004 0.00000 2.06100 R3 2.05498 0.00000 -0.00004 0.00003 -0.00001 2.05497 R4 2.87251 0.00002 0.00001 0.00009 0.00009 2.87260 R5 2.06409 0.00001 -0.00004 0.00004 0.00000 2.06409 R6 2.89514 -0.00003 -0.00010 -0.00011 -0.00020 2.89494 R7 2.68664 0.00000 -0.00001 0.00001 0.00001 2.68665 R8 2.06175 0.00001 -0.00003 0.00005 0.00001 2.06176 R9 2.87121 0.00000 -0.00003 -0.00001 -0.00003 2.87118 R10 2.75728 0.00005 0.00007 0.00017 0.00025 2.75753 R11 2.05876 0.00001 -0.00004 0.00004 0.00000 2.05876 R12 2.06511 0.00001 -0.00003 0.00004 0.00000 2.06511 R13 2.87950 0.00000 -0.00001 -0.00001 -0.00002 2.87947 R14 2.05696 0.00001 -0.00004 0.00004 0.00000 2.05697 R15 2.06145 0.00001 -0.00004 0.00004 0.00001 2.06146 R16 2.05788 0.00000 -0.00003 0.00003 -0.00001 2.05788 R17 2.68533 0.00002 0.00006 0.00005 0.00011 2.68544 R18 1.82384 0.00001 -0.00007 0.00005 -0.00002 1.82382 R19 2.45467 -0.00005 -0.00005 -0.00005 -0.00010 2.45457 A1 1.89769 0.00000 0.00000 0.00002 0.00001 1.89770 A2 1.89329 0.00000 0.00000 -0.00002 -0.00002 1.89327 A3 1.93891 0.00001 0.00002 0.00007 0.00010 1.93900 A4 1.89243 0.00001 0.00002 0.00002 0.00004 1.89247 A5 1.93891 -0.00001 -0.00003 -0.00005 -0.00008 1.93883 A6 1.90151 0.00000 0.00000 -0.00004 -0.00005 1.90146 A7 1.92854 0.00000 -0.00002 -0.00002 -0.00004 1.92850 A8 1.95410 -0.00001 0.00000 -0.00014 -0.00015 1.95395 A9 1.83708 -0.00001 -0.00005 -0.00011 -0.00016 1.83691 A10 1.91096 0.00001 0.00005 0.00013 0.00019 1.91114 A11 1.88895 0.00000 -0.00005 0.00007 0.00002 1.88896 A12 1.94233 0.00001 0.00006 0.00007 0.00013 1.94246 A13 1.90780 0.00001 0.00006 0.00014 0.00019 1.90799 A14 2.00126 -0.00001 0.00001 -0.00009 -0.00008 2.00117 A15 1.90029 0.00002 0.00008 0.00006 0.00014 1.90043 A16 1.94962 0.00001 0.00001 0.00005 0.00006 1.94968 A17 1.84781 0.00000 -0.00009 -0.00004 -0.00013 1.84768 A18 1.84935 -0.00001 -0.00007 -0.00013 -0.00020 1.84915 A19 1.88116 0.00001 0.00001 0.00014 0.00014 1.88130 A20 1.90256 0.00000 -0.00002 -0.00007 -0.00009 1.90247 A21 1.97479 -0.00001 0.00004 -0.00005 -0.00001 1.97478 A22 1.86410 0.00000 -0.00001 0.00000 -0.00001 1.86409 A23 1.90927 0.00000 -0.00002 0.00002 0.00000 1.90927 A24 1.92814 0.00000 0.00000 -0.00002 -0.00002 1.92812 A25 1.94581 0.00000 0.00000 0.00001 0.00001 1.94582 A26 1.93497 0.00000 -0.00001 0.00001 0.00000 1.93497 A27 1.92819 -0.00001 0.00000 -0.00007 -0.00006 1.92813 A28 1.88358 0.00000 0.00000 0.00001 0.00000 1.88358 A29 1.88553 0.00000 0.00002 0.00003 0.00004 1.88557 A30 1.88364 0.00000 0.00000 0.00001 0.00001 1.88365 A31 1.91742 0.00001 -0.00008 0.00007 -0.00001 1.91741 A32 1.78113 0.00001 -0.00007 0.00008 0.00001 1.78114 A33 1.97654 0.00000 -0.00004 0.00001 -0.00003 1.97652 D1 -0.94059 0.00000 -0.00013 -0.00006 -0.00019 -0.94078 D2 1.19448 0.00000 -0.00007 -0.00001 -0.00008 1.19441 D3 -2.97604 0.00000 -0.00003 -0.00007 -0.00010 -2.97614 D4 -3.05546 0.00000 -0.00011 -0.00010 -0.00022 -3.05568 D5 -0.92039 0.00000 -0.00006 -0.00005 -0.00010 -0.92050 D6 1.19227 0.00000 -0.00002 -0.00011 -0.00013 1.19215 D7 1.14409 0.00000 -0.00011 -0.00007 -0.00018 1.14391 D8 -3.00402 0.00000 -0.00006 -0.00002 -0.00007 -3.00409 D9 -0.89136 0.00000 -0.00002 -0.00008 -0.00010 -0.89145 D10 1.19962 -0.00001 -0.00038 -0.00027 -0.00064 1.19897 D11 -1.00483 -0.00001 -0.00045 -0.00037 -0.00082 -1.00565 D12 -3.07263 0.00000 -0.00042 -0.00020 -0.00062 -3.07324 D13 -2.93850 -0.00001 -0.00036 -0.00030 -0.00066 -2.93916 D14 1.14023 -0.00001 -0.00043 -0.00040 -0.00083 1.13940 D15 -0.92756 0.00000 -0.00040 -0.00023 -0.00063 -0.92819 D16 -0.85100 0.00001 -0.00035 -0.00008 -0.00043 -0.85144 D17 -3.05545 0.00000 -0.00042 -0.00019 -0.00061 -3.05606 D18 1.15994 0.00001 -0.00039 -0.00001 -0.00040 1.15953 D19 2.63151 0.00001 0.00013 0.00029 0.00042 2.63193 D20 0.56921 0.00001 0.00020 0.00034 0.00054 0.56975 D21 -1.53132 -0.00001 0.00013 0.00008 0.00022 -1.53111 D22 1.04431 0.00000 -0.00001 -0.00002 -0.00003 1.04429 D23 -0.97277 0.00000 0.00001 -0.00005 -0.00004 -0.97281 D24 -3.12549 0.00000 0.00000 0.00006 0.00006 -3.12543 D25 -1.13835 -0.00001 -0.00010 -0.00017 -0.00027 -1.13862 D26 3.12775 -0.00001 -0.00008 -0.00021 -0.00028 3.12747 D27 0.97503 -0.00001 -0.00009 -0.00009 -0.00018 0.97485 D28 3.14060 0.00001 0.00005 -0.00008 -0.00003 3.14057 D29 1.12351 0.00000 0.00007 -0.00012 -0.00005 1.12346 D30 -1.02921 0.00001 0.00005 0.00000 0.00006 -1.02915 D31 -1.65800 -0.00001 0.00016 0.00032 0.00048 -1.65752 D32 0.39139 0.00001 0.00021 0.00050 0.00071 0.39210 D33 2.46423 0.00001 0.00015 0.00047 0.00062 2.46485 D34 1.08532 0.00000 0.00014 -0.00001 0.00013 1.08545 D35 -1.01363 -0.00001 0.00015 -0.00003 0.00012 -1.01352 D36 -3.10102 0.00000 0.00016 -0.00001 0.00015 -3.10087 D37 -3.10046 0.00000 0.00016 0.00015 0.00030 -3.10015 D38 1.08378 0.00000 0.00017 0.00012 0.00029 1.08407 D39 -1.00361 0.00000 0.00018 0.00014 0.00032 -1.00329 D40 -1.05323 0.00000 0.00013 0.00014 0.00027 -1.05296 D41 3.13101 0.00000 0.00014 0.00012 0.00026 3.13127 D42 1.04362 0.00000 0.00015 0.00014 0.00029 1.04391 D43 1.70906 0.00000 0.00031 -0.00041 -0.00010 1.70897 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-4.381460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0874 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.532 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4217 -DE/DX = 0.0 ! ! R8 R(7,8) 1.091 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5194 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4591 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0894 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5238 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.421 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9651 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7295 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4774 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.0913 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4285 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0915 -DE/DX = 0.0 ! ! A6 A(4,2,5) 108.9483 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4969 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9617 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.2566 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4898 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2286 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.2872 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3087 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.6636 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.8784 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.7052 -DE/DX = 0.0 ! ! A17 A(8,7,19) 105.8718 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.9601 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.7823 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.0088 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1472 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.805 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.3931 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.4744 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.4867 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8655 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.4772 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.921 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0327 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9244 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.8598 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.0513 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.2476 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -53.8917 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.4388 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.5144 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.0651 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -52.7345 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.3122 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 65.5518 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.1177 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.0709 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 68.733 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -57.5726 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -176.0486 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.3638 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.3305 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -53.1454 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -48.759 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.0646 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 66.4594 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 150.7745 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 32.6133 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -87.7384 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 59.8348 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -55.7358 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -179.0775 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -65.2224 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 179.2069 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 55.8653 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 179.9431 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 64.3725 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -58.9692 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -94.9966 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 22.4249 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 141.19 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.1842 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.0769 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -177.6755 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.643 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.0959 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.5027 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.3455 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.3934 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.7948 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 97.922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112805 2.851278 -0.301338 2 6 0 -0.837956 2.249399 0.241808 3 1 0 -0.624158 2.321825 1.308823 4 1 0 -1.829363 2.658158 0.061338 5 6 0 -0.807836 0.803155 -0.225175 6 1 0 -0.936331 0.748280 -1.308470 7 6 0 0.494279 0.100019 0.171375 8 1 0 0.520245 -0.026986 1.254677 9 6 0 1.757750 0.766143 -0.346737 10 1 0 1.788411 1.778692 0.054136 11 1 0 1.691395 0.858509 -1.433611 12 6 0 3.030045 0.026691 0.048653 13 1 0 3.053836 -0.977806 -0.369974 14 1 0 3.108070 -0.059752 1.133294 15 1 0 3.908466 0.561832 -0.308963 16 8 0 -1.933724 0.188534 0.387914 17 8 0 -2.407473 -0.874117 -0.427937 18 1 0 -2.001278 -1.644294 -0.011623 19 8 0 0.492635 -1.247403 -0.388443 20 8 0 0.063852 -2.147851 0.443798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087708 0.000000 3 H 1.770430 1.090630 0.000000 4 H 1.765050 1.087447 1.766877 0.000000 5 C 2.164180 1.520067 2.166390 2.136971 0.000000 6 H 2.472875 2.160185 3.069807 2.514262 1.092268 7 C 2.856822 2.529752 2.735162 3.457672 1.532043 8 H 3.332617 2.837700 2.613332 3.762275 2.154738 9 C 2.801575 3.046985 3.291581 4.075981 2.568730 10 H 2.211656 2.674806 2.773035 3.723144 2.787505 11 H 2.916900 3.337547 3.876084 4.227215 2.776605 12 C 4.240081 4.465329 4.495427 5.526176 3.925201 13 H 4.969326 5.092658 5.218578 6.103433 4.255032 14 H 4.572340 4.658115 4.430829 5.737104 4.233717 15 H 4.627336 5.067519 5.124401 6.119999 4.723215 16 O 3.298639 2.338637 2.667202 2.493309 1.421711 17 O 4.377225 3.559255 4.050999 3.612557 2.326627 18 H 4.884714 4.071657 4.401151 4.306503 2.731284 19 O 4.144071 3.794115 4.106985 4.565893 2.433653 20 O 5.057442 4.493313 4.604305 5.179600 3.148936 6 7 8 9 10 6 H 0.000000 7 C 2.157969 0.000000 8 H 3.048339 1.091030 0.000000 9 C 2.860650 1.519381 2.173706 0.000000 10 H 3.216001 2.122844 2.511975 1.089447 0.000000 11 H 2.633012 2.141115 3.063101 1.092808 1.752011 12 C 4.253776 2.539792 2.785044 1.523765 2.147369 13 H 4.447648 2.829505 3.156364 2.172956 3.062589 14 H 4.792943 2.789752 2.590878 2.167016 2.507181 15 H 4.950337 3.478601 3.777793 2.160729 2.471280 16 O 2.045930 2.439247 2.611453 3.807929 4.061318 17 O 2.360460 3.119019 3.481429 4.477290 4.987508 18 H 2.922384 3.050233 3.252272 4.478035 5.107142 19 O 2.621286 1.459090 2.046955 2.378366 3.321470 20 O 3.529643 2.304864 2.316006 3.462022 4.306237 11 12 13 14 15 11 H 0.000000 12 C 2.163565 0.000000 13 H 2.521829 1.088498 0.000000 14 H 3.072323 1.090874 1.762265 0.000000 15 H 2.503648 1.088985 1.761987 1.762698 0.000000 16 O 4.111972 4.977981 5.177886 5.102639 5.895437 17 O 4.562246 5.532196 5.462601 5.789805 6.478209 18 H 4.682083 5.301889 5.111438 5.470561 6.315099 19 O 2.638990 2.872772 2.575418 3.250646 3.866206 20 O 3.900225 3.699063 3.312286 3.755373 4.763411 16 17 18 19 20 16 O 0.000000 17 O 1.421013 0.000000 18 H 1.877086 0.965134 0.000000 19 O 2.924357 2.924299 2.553256 0.000000 20 O 3.074431 2.913720 2.173876 1.298956 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 -0.074430 2.848696 -0.319104 2 6 0 -0.811790 2.260834 0.222955 3 1 0 -0.605691 2.339237 1.291061 4 1 0 -1.796252 2.681017 0.031058 5 6 0 -0.796897 0.810527 -0.232006 6 1 0 -0.917341 0.748425 -1.315835 7 6 0 0.492622 0.093720 0.180892 8 1 0 0.508160 -0.024696 1.265366 9 6 0 1.768880 0.738990 -0.332248 10 1 0 1.809598 1.754316 0.060627 11 1 0 1.712531 0.823270 -1.420343 12 6 0 3.028115 -0.013748 0.079542 13 1 0 3.042093 -1.021880 -0.330706 14 1 0 3.096229 -0.092276 1.165451 15 1 0 3.916351 0.506907 -0.275203 16 8 0 -1.935680 0.215737 0.376814 17 8 0 -2.416736 -0.847308 -0.434233 18 1 0 -2.024071 -1.619276 -0.008366 19 8 0 0.477804 -1.258125 -0.367960 20 8 0 0.030518 -2.146014 0.468027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1191231 1.2801318 0.8597516 ********************************************************************** 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 -- -19.38498 -19.33151 -19.31536 -19.30581 -10.36307 Alpha occ. eigenvalues -- -10.35914 -10.30935 -10.29546 -10.28853 -1.32016 Alpha occ. eigenvalues -- -1.23734 -1.03156 -0.99643 -0.89709 -0.86186 Alpha occ. eigenvalues -- -0.79350 -0.73108 -0.70116 -0.64625 -0.63004 Alpha occ. eigenvalues -- -0.62270 -0.59114 -0.56049 -0.54608 -0.54031 Alpha occ. eigenvalues -- -0.53575 -0.49983 -0.49143 -0.48612 -0.46296 Alpha occ. eigenvalues -- -0.45636 -0.44871 -0.44074 -0.38792 -0.38278 Alpha occ. eigenvalues -- -0.37443 -0.35475 Alpha virt. eigenvalues -- 0.02585 0.03440 0.03647 0.04378 0.05328 Alpha virt. eigenvalues -- 0.05717 0.05805 0.06074 0.06448 0.07942 Alpha virt. eigenvalues -- 0.08070 0.09803 0.10783 0.10857 0.11130 Alpha virt. eigenvalues -- 0.11237 0.11596 0.12544 0.12618 0.13241 Alpha virt. eigenvalues -- 0.13395 0.13990 0.14254 0.14794 0.15326 Alpha virt. eigenvalues -- 0.15421 0.15972 0.16234 0.16546 0.17204 Alpha virt. eigenvalues -- 0.18186 0.19378 0.19610 0.20108 0.20353 Alpha virt. eigenvalues -- 0.20964 0.21219 0.21698 0.22093 0.22554 Alpha virt. eigenvalues -- 0.23305 0.23800 0.24466 0.24872 0.25728 Alpha virt. eigenvalues -- 0.26140 0.26485 0.26593 0.27207 0.27428 Alpha virt. eigenvalues -- 0.27965 0.28635 0.29274 0.29629 0.30202 Alpha virt. eigenvalues -- 0.31218 0.31511 0.32131 0.32327 0.33451 Alpha virt. eigenvalues -- 0.33768 0.34050 0.34342 0.35580 0.35992 Alpha virt. eigenvalues -- 0.36302 0.36993 0.37184 0.37420 0.37952 Alpha virt. eigenvalues -- 0.38137 0.38370 0.39000 0.39364 0.39478 Alpha virt. eigenvalues -- 0.40656 0.41112 0.41520 0.42021 0.42321 Alpha virt. eigenvalues -- 0.43224 0.43361 0.43951 0.44472 0.44756 Alpha virt. eigenvalues -- 0.45044 0.45410 0.45926 0.45977 0.46786 Alpha virt. eigenvalues -- 0.47223 0.47833 0.48221 0.49311 0.50309 Alpha virt. eigenvalues -- 0.50771 0.51250 0.51575 0.52196 0.52930 Alpha virt. eigenvalues -- 0.53163 0.53677 0.54279 0.54577 0.55067 Alpha virt. eigenvalues -- 0.55863 0.56241 0.56369 0.57346 0.57990 Alpha virt. eigenvalues -- 0.59341 0.59620 0.60162 0.60949 0.61922 Alpha virt. eigenvalues -- 0.61996 0.62529 0.63056 0.64460 0.65144 Alpha virt. eigenvalues -- 0.65203 0.66561 0.67608 0.68044 0.68101 Alpha virt. eigenvalues -- 0.70478 0.71145 0.71480 0.72532 0.72929 Alpha virt. eigenvalues -- 0.73938 0.74756 0.75006 0.75812 0.76387 Alpha virt. eigenvalues -- 0.76971 0.77540 0.78828 0.79153 0.80140 Alpha virt. eigenvalues -- 0.80956 0.81518 0.81919 0.82500 0.83406 Alpha virt. eigenvalues -- 0.84157 0.84682 0.85065 0.85207 0.85501 Alpha virt. eigenvalues -- 0.86903 0.87139 0.87371 0.88279 0.88585 Alpha virt. eigenvalues -- 0.89059 0.90184 0.90516 0.91166 0.91768 Alpha virt. eigenvalues -- 0.92598 0.93127 0.93551 0.94184 0.94908 Alpha virt. eigenvalues -- 0.95008 0.96403 0.97210 0.97531 0.98435 Alpha virt. eigenvalues -- 0.99000 0.99287 1.00133 1.00948 1.01420 Alpha virt. eigenvalues -- 1.02099 1.02705 1.03045 1.04421 1.04513 Alpha virt. eigenvalues -- 1.05592 1.06162 1.06486 1.07267 1.07982 Alpha virt. eigenvalues -- 1.08699 1.09622 1.09704 1.11072 1.11716 Alpha virt. eigenvalues -- 1.12066 1.12378 1.13077 1.13629 1.14357 Alpha virt. eigenvalues -- 1.14654 1.15626 1.16174 1.17005 1.17770 Alpha virt. eigenvalues -- 1.19545 1.19967 1.20399 1.21561 1.21739 Alpha virt. eigenvalues -- 1.22982 1.23173 1.23853 1.25009 1.25485 Alpha virt. eigenvalues -- 1.26789 1.26808 1.27971 1.28816 1.30022 Alpha virt. eigenvalues -- 1.31037 1.31579 1.32601 1.33979 1.35048 Alpha virt. eigenvalues -- 1.35371 1.36143 1.36758 1.37658 1.38184 Alpha virt. eigenvalues -- 1.38847 1.39923 1.40495 1.41803 1.42603 Alpha virt. eigenvalues -- 1.43502 1.44990 1.45871 1.46237 1.46564 Alpha virt. eigenvalues -- 1.48122 1.48583 1.49295 1.50352 1.50720 Alpha virt. eigenvalues -- 1.51462 1.52046 1.52944 1.53434 1.54077 Alpha virt. eigenvalues -- 1.54609 1.55137 1.56371 1.56714 1.57859 Alpha virt. eigenvalues -- 1.58133 1.58714 1.59103 1.60186 1.60334 Alpha virt. eigenvalues -- 1.61407 1.61635 1.62954 1.63690 1.63959 Alpha virt. eigenvalues -- 1.64712 1.66115 1.67159 1.67681 1.68650 Alpha virt. eigenvalues -- 1.69262 1.70390 1.71248 1.72068 1.72385 Alpha virt. eigenvalues -- 1.72859 1.74011 1.74791 1.75030 1.76764 Alpha virt. eigenvalues -- 1.77337 1.77900 1.78598 1.79014 1.79557 Alpha virt. eigenvalues -- 1.81385 1.81938 1.83125 1.84419 1.85105 Alpha virt. eigenvalues -- 1.85482 1.85768 1.87434 1.88260 1.88593 Alpha virt. eigenvalues -- 1.90343 1.91989 1.92334 1.92458 1.94434 Alpha virt. eigenvalues -- 1.96351 1.96449 1.98486 1.98639 2.00109 Alpha virt. eigenvalues -- 2.00261 2.01296 2.02792 2.04629 2.05833 Alpha virt. eigenvalues -- 2.08016 2.08255 2.09064 2.10341 2.10863 Alpha virt. eigenvalues -- 2.12236 2.12592 2.13405 2.14406 2.14620 Alpha virt. eigenvalues -- 2.16089 2.16567 2.17618 2.18656 2.19350 Alpha virt. eigenvalues -- 2.19638 2.21742 2.22657 2.23276 2.24169 Alpha virt. eigenvalues -- 2.25955 2.26390 2.27758 2.28678 2.29832 Alpha virt. eigenvalues -- 2.30631 2.31903 2.34560 2.36214 2.36311 Alpha virt. eigenvalues -- 2.37294 2.38282 2.40218 2.41505 2.42708 Alpha virt. eigenvalues -- 2.44622 2.45493 2.46390 2.48283 2.49395 Alpha virt. eigenvalues -- 2.51049 2.52219 2.52708 2.53407 2.55836 Alpha virt. eigenvalues -- 2.60158 2.61266 2.62302 2.63034 2.66065 Alpha virt. eigenvalues -- 2.67985 2.68292 2.69413 2.71694 2.73163 Alpha virt. eigenvalues -- 2.75865 2.76869 2.77656 2.79528 2.83021 Alpha virt. eigenvalues -- 2.84181 2.87075 2.87437 2.90749 2.91124 Alpha virt. eigenvalues -- 2.93676 2.96654 2.97023 3.00159 3.01528 Alpha virt. eigenvalues -- 3.03055 3.05314 3.06800 3.08077 3.09992 Alpha virt. eigenvalues -- 3.11544 3.15058 3.16318 3.18447 3.21736 Alpha virt. eigenvalues -- 3.23349 3.23993 3.24880 3.26686 3.27234 Alpha virt. eigenvalues -- 3.28199 3.29664 3.30446 3.31742 3.34008 Alpha virt. eigenvalues -- 3.36270 3.37348 3.38312 3.41204 3.41768 Alpha virt. eigenvalues -- 3.43237 3.45170 3.46079 3.46631 3.47037 Alpha virt. eigenvalues -- 3.49023 3.50432 3.52193 3.53606 3.54999 Alpha virt. eigenvalues -- 3.55302 3.56938 3.57737 3.58517 3.59781 Alpha virt. eigenvalues -- 3.60187 3.62287 3.63857 3.65366 3.66689 Alpha virt. eigenvalues -- 3.68027 3.70484 3.71090 3.71718 3.72809 Alpha virt. eigenvalues -- 3.73498 3.74066 3.75796 3.77832 3.78859 Alpha virt. eigenvalues -- 3.79560 3.81939 3.82942 3.83780 3.85295 Alpha virt. eigenvalues -- 3.85485 3.87971 3.89998 3.91292 3.95460 Alpha virt. eigenvalues -- 3.95818 3.96737 3.98068 3.99206 3.99951 Alpha virt. eigenvalues -- 4.02080 4.03082 4.03663 4.05722 4.06291 Alpha virt. eigenvalues -- 4.07411 4.07672 4.09112 4.12070 4.13637 Alpha virt. eigenvalues -- 4.14252 4.15814 4.17061 4.17496 4.19189 Alpha virt. eigenvalues -- 4.19750 4.21886 4.23794 4.24171 4.24972 Alpha virt. eigenvalues -- 4.27718 4.29281 4.29830 4.32055 4.33628 Alpha virt. eigenvalues -- 4.36053 4.37503 4.38380 4.39790 4.42102 Alpha virt. eigenvalues -- 4.43270 4.45351 4.48237 4.49223 4.50213 Alpha virt. eigenvalues -- 4.51789 4.53145 4.54686 4.55908 4.57176 Alpha virt. eigenvalues -- 4.57701 4.59488 4.61177 4.62213 4.63990 Alpha virt. eigenvalues -- 4.64275 4.66616 4.68529 4.70149 4.71357 Alpha virt. eigenvalues -- 4.72029 4.72984 4.75368 4.79203 4.80338 Alpha virt. eigenvalues -- 4.81732 4.83156 4.84782 4.88226 4.88494 Alpha virt. eigenvalues -- 4.89023 4.89801 4.92879 4.93876 4.96884 Alpha virt. eigenvalues -- 4.98343 4.99764 5.01420 5.03296 5.03718 Alpha virt. eigenvalues -- 5.05631 5.07247 5.08528 5.10337 5.10915 Alpha virt. eigenvalues -- 5.11292 5.13533 5.15456 5.17227 5.18471 Alpha virt. eigenvalues -- 5.19361 5.21475 5.21577 5.24043 5.27152 Alpha virt. eigenvalues -- 5.28695 5.30418 5.31643 5.32238 5.34813 Alpha virt. eigenvalues -- 5.38961 5.40915 5.42196 5.44407 5.45850 Alpha virt. eigenvalues -- 5.50333 5.51134 5.53534 5.56430 5.57584 Alpha virt. eigenvalues -- 5.60939 5.62145 5.66619 5.68355 5.73020 Alpha virt. eigenvalues -- 5.75483 5.77600 5.80767 5.85478 5.87403 Alpha virt. eigenvalues -- 5.91588 5.93554 5.94716 5.95605 5.98147 Alpha virt. eigenvalues -- 6.00508 6.00938 6.04456 6.05215 6.07875 Alpha virt. eigenvalues -- 6.16711 6.19239 6.24097 6.26361 6.30558 Alpha virt. eigenvalues -- 6.31467 6.35275 6.35990 6.41516 6.44836 Alpha virt. eigenvalues -- 6.48113 6.49685 6.51519 6.53670 6.53975 Alpha virt. eigenvalues -- 6.55602 6.57241 6.60872 6.63383 6.64330 Alpha virt. eigenvalues -- 6.67852 6.68299 6.70086 6.73517 6.78915 Alpha virt. eigenvalues -- 6.81008 6.82486 6.85393 6.91849 6.93857 Alpha virt. eigenvalues -- 6.95650 6.97256 6.99368 7.02424 7.06761 Alpha virt. eigenvalues -- 7.07430 7.09271 7.14140 7.16639 7.20432 Alpha virt. eigenvalues -- 7.22989 7.24700 7.29073 7.29214 7.35269 Alpha virt. eigenvalues -- 7.42533 7.47288 7.50433 7.64450 7.77095 Alpha virt. eigenvalues -- 7.81530 7.88898 7.93458 8.22163 8.35962 Alpha virt. eigenvalues -- 8.38285 13.77859 15.25340 15.47778 15.66200 Alpha virt. eigenvalues -- 17.36463 17.51933 17.70814 18.09827 18.97748 Beta occ. eigenvalues -- -19.37538 -19.31543 -19.31534 -19.30572 -10.36339 Beta occ. eigenvalues -- -10.35882 -10.30924 -10.29543 -10.28853 -1.29179 Beta occ. eigenvalues -- -1.23685 -1.02805 -0.97410 -0.88427 -0.86136 Beta occ. eigenvalues -- -0.78679 -0.72980 -0.69752 -0.64183 -0.61861 Beta occ. eigenvalues -- -0.59718 -0.58212 -0.54672 -0.54493 -0.53416 Beta occ. eigenvalues -- -0.50631 -0.49734 -0.48938 -0.47897 -0.45671 Beta occ. eigenvalues -- -0.45375 -0.44724 -0.43917 -0.38601 -0.36418 Beta occ. eigenvalues -- -0.35315 Beta virt. eigenvalues -- -0.04580 0.02596 0.03465 0.03651 0.04402 Beta virt. eigenvalues -- 0.05342 0.05722 0.05876 0.06103 0.06450 Beta virt. eigenvalues -- 0.07963 0.08090 0.09815 0.10803 0.10920 Beta virt. eigenvalues -- 0.11204 0.11264 0.11647 0.12606 0.12650 Beta virt. eigenvalues -- 0.13330 0.13463 0.14040 0.14279 0.14927 Beta virt. eigenvalues -- 0.15405 0.15498 0.16022 0.16332 0.16810 Beta virt. eigenvalues -- 0.17199 0.18271 0.19534 0.19692 0.20111 Beta virt. eigenvalues -- 0.20405 0.21172 0.21274 0.21919 0.22112 Beta virt. eigenvalues -- 0.22752 0.23328 0.24201 0.24551 0.24980 Beta virt. eigenvalues -- 0.25874 0.26186 0.26549 0.26719 0.27374 Beta virt. eigenvalues -- 0.27495 0.27999 0.28734 0.29323 0.29721 Beta virt. eigenvalues -- 0.30255 0.31297 0.31543 0.32258 0.32436 Beta virt. eigenvalues -- 0.33501 0.33842 0.34071 0.34484 0.35636 Beta virt. eigenvalues -- 0.36019 0.36383 0.37020 0.37269 0.37427 Beta virt. eigenvalues -- 0.37973 0.38156 0.38420 0.39095 0.39423 Beta virt. eigenvalues -- 0.39548 0.40672 0.41149 0.41529 0.42117 Beta virt. eigenvalues -- 0.42385 0.43238 0.43403 0.44032 0.44483 Beta virt. eigenvalues -- 0.44781 0.45110 0.45414 0.45969 0.46020 Beta virt. eigenvalues -- 0.46822 0.47263 0.47869 0.48282 0.49357 Beta virt. eigenvalues -- 0.50318 0.50800 0.51377 0.51624 0.52211 Beta virt. eigenvalues -- 0.52958 0.53177 0.53723 0.54322 0.54606 Beta virt. eigenvalues -- 0.55093 0.55895 0.56263 0.56408 0.57413 Beta virt. eigenvalues -- 0.58060 0.59374 0.59673 0.60237 0.60972 Beta virt. eigenvalues -- 0.61996 0.62114 0.62568 0.63086 0.64474 Beta virt. eigenvalues -- 0.65195 0.65259 0.66653 0.67724 0.68085 Beta virt. eigenvalues -- 0.68164 0.70579 0.71191 0.71517 0.72641 Beta virt. eigenvalues -- 0.72965 0.73993 0.74787 0.75052 0.75865 Beta virt. eigenvalues -- 0.76411 0.77082 0.77710 0.78899 0.79246 Beta virt. eigenvalues -- 0.80202 0.81040 0.81640 0.82092 0.82552 Beta virt. eigenvalues -- 0.83491 0.84226 0.84702 0.85107 0.85278 Beta virt. eigenvalues -- 0.85569 0.86930 0.87221 0.87423 0.88346 Beta virt. eigenvalues -- 0.88631 0.89168 0.90272 0.90580 0.91290 Beta virt. eigenvalues -- 0.91805 0.92668 0.93257 0.93749 0.94249 Beta virt. eigenvalues -- 0.94919 0.95053 0.96524 0.97298 0.97559 Beta virt. eigenvalues -- 0.98470 0.99026 0.99401 1.00248 1.01009 Beta virt. eigenvalues -- 1.01485 1.02141 1.02791 1.03074 1.04433 Beta virt. eigenvalues -- 1.04628 1.05671 1.06266 1.06547 1.07391 Beta virt. eigenvalues -- 1.08048 1.08732 1.09663 1.09876 1.11124 Beta virt. eigenvalues -- 1.11739 1.12068 1.12546 1.13113 1.13648 Beta virt. eigenvalues -- 1.14457 1.14689 1.15641 1.16460 1.17033 Beta virt. eigenvalues -- 1.17770 1.19673 1.20042 1.20482 1.21580 Beta virt. eigenvalues -- 1.21779 1.23004 1.23219 1.23923 1.25034 Beta virt. eigenvalues -- 1.25568 1.26819 1.26827 1.27984 1.28927 Beta virt. eigenvalues -- 1.30071 1.31111 1.31663 1.32650 1.34023 Beta virt. eigenvalues -- 1.35065 1.35461 1.36174 1.36863 1.37731 Beta virt. eigenvalues -- 1.38236 1.38985 1.40106 1.40539 1.41908 Beta virt. eigenvalues -- 1.42725 1.43566 1.45084 1.46003 1.46324 Beta virt. eigenvalues -- 1.46718 1.48160 1.48646 1.49403 1.50420 Beta virt. eigenvalues -- 1.51040 1.51527 1.52069 1.53002 1.53498 Beta virt. eigenvalues -- 1.54161 1.54670 1.55199 1.56490 1.56772 Beta virt. eigenvalues -- 1.57916 1.58167 1.58766 1.59198 1.60208 Beta virt. eigenvalues -- 1.60403 1.61522 1.61703 1.62975 1.63794 Beta virt. eigenvalues -- 1.64004 1.64736 1.66239 1.67259 1.67719 Beta virt. eigenvalues -- 1.68733 1.69378 1.70463 1.71298 1.72158 Beta virt. eigenvalues -- 1.72479 1.72920 1.74084 1.74838 1.75137 Beta virt. eigenvalues -- 1.76885 1.77420 1.77986 1.78678 1.79151 Beta virt. eigenvalues -- 1.79600 1.81459 1.82079 1.83210 1.84440 Beta virt. eigenvalues -- 1.85177 1.85543 1.85881 1.87495 1.88299 Beta virt. eigenvalues -- 1.88659 1.90412 1.92042 1.92382 1.92491 Beta virt. eigenvalues -- 1.94480 1.96462 1.96505 1.98652 1.98793 Beta virt. eigenvalues -- 2.00156 2.00324 2.01447 2.02903 2.04809 Beta virt. eigenvalues -- 2.06060 2.08109 2.08432 2.09314 2.10461 Beta virt. eigenvalues -- 2.10927 2.12490 2.12787 2.13996 2.14666 Beta virt. eigenvalues -- 2.14974 2.16656 2.16775 2.18312 2.19124 Beta virt. eigenvalues -- 2.19535 2.20023 2.21948 2.22904 2.23666 Beta virt. eigenvalues -- 2.24424 2.26176 2.26813 2.27943 2.28892 Beta virt. eigenvalues -- 2.30035 2.30777 2.32189 2.34915 2.36420 Beta virt. eigenvalues -- 2.36532 2.37762 2.38717 2.40618 2.41875 Beta virt. eigenvalues -- 2.42925 2.44869 2.45785 2.46878 2.48639 Beta virt. eigenvalues -- 2.49841 2.51391 2.52438 2.52870 2.53648 Beta virt. eigenvalues -- 2.56026 2.60443 2.61521 2.62519 2.63283 Beta virt. eigenvalues -- 2.66307 2.68208 2.68503 2.69595 2.72081 Beta virt. eigenvalues -- 2.73410 2.76045 2.77154 2.77909 2.79720 Beta virt. eigenvalues -- 2.83445 2.84496 2.87295 2.87737 2.91088 Beta virt. eigenvalues -- 2.91489 2.93932 2.96850 2.97397 3.00343 Beta virt. eigenvalues -- 3.01765 3.03208 3.05622 3.07085 3.08409 Beta virt. eigenvalues -- 3.10262 3.11826 3.15267 3.16385 3.18618 Beta virt. eigenvalues -- 3.21925 3.23388 3.24047 3.24983 3.26759 Beta virt. eigenvalues -- 3.27418 3.28487 3.29891 3.30638 3.31941 Beta virt. eigenvalues -- 3.34221 3.36358 3.37766 3.38458 3.41455 Beta virt. eigenvalues -- 3.42245 3.43317 3.45267 3.46107 3.46922 Beta virt. eigenvalues -- 3.47068 3.49134 3.50507 3.52266 3.53655 Beta virt. eigenvalues -- 3.55120 3.55589 3.57006 3.57862 3.58586 Beta virt. eigenvalues -- 3.59882 3.60261 3.62334 3.63940 3.65406 Beta virt. eigenvalues -- 3.66745 3.68076 3.70534 3.71143 3.71753 Beta virt. eigenvalues -- 3.72849 3.73544 3.74121 3.75844 3.77881 Beta virt. eigenvalues -- 3.78918 3.79688 3.82000 3.83009 3.83835 Beta virt. eigenvalues -- 3.85372 3.85537 3.88074 3.90090 3.91340 Beta virt. eigenvalues -- 3.95487 3.95884 3.96772 3.98138 3.99303 Beta virt. eigenvalues -- 4.00013 4.02126 4.03149 4.03742 4.05761 Beta virt. eigenvalues -- 4.06401 4.07480 4.07783 4.09183 4.12135 Beta virt. eigenvalues -- 4.13820 4.14321 4.15971 4.17149 4.17575 Beta virt. eigenvalues -- 4.19262 4.19911 4.22057 4.23946 4.24335 Beta virt. eigenvalues -- 4.25011 4.27794 4.29462 4.29900 4.32115 Beta virt. eigenvalues -- 4.33769 4.36125 4.37577 4.38495 4.40060 Beta virt. eigenvalues -- 4.42159 4.43405 4.45509 4.48374 4.49266 Beta virt. eigenvalues -- 4.50298 4.51862 4.53780 4.55064 4.56126 Beta virt. eigenvalues -- 4.57271 4.57835 4.59776 4.61211 4.62292 Beta virt. eigenvalues -- 4.64092 4.65221 4.66806 4.68880 4.70261 Beta virt. eigenvalues -- 4.71446 4.72175 4.73981 4.76014 4.79506 Beta virt. eigenvalues -- 4.80713 4.81863 4.83230 4.85134 4.88356 Beta virt. eigenvalues -- 4.88627 4.89345 4.90124 4.92940 4.93922 Beta virt. eigenvalues -- 4.96964 4.98437 5.00215 5.01480 5.03471 Beta virt. eigenvalues -- 5.03967 5.05790 5.07459 5.08598 5.10388 Beta virt. eigenvalues -- 5.10993 5.11370 5.13571 5.15563 5.17252 Beta virt. eigenvalues -- 5.18528 5.19463 5.21553 5.21613 5.24103 Beta virt. eigenvalues -- 5.27203 5.28763 5.30462 5.31699 5.32424 Beta virt. eigenvalues -- 5.34872 5.39057 5.40946 5.42224 5.44502 Beta virt. eigenvalues -- 5.45891 5.50422 5.51248 5.53594 5.56473 Beta virt. eigenvalues -- 5.57616 5.61016 5.62172 5.66747 5.68389 Beta virt. eigenvalues -- 5.73182 5.75508 5.77891 5.81066 5.85784 Beta virt. eigenvalues -- 5.87593 5.92035 5.93637 5.95025 5.96352 Beta virt. eigenvalues -- 5.98328 6.01022 6.01772 6.04611 6.05810 Beta virt. eigenvalues -- 6.08415 6.16817 6.20335 6.24774 6.27463 Beta virt. eigenvalues -- 6.32295 6.32723 6.36453 6.38437 6.42525 Beta virt. eigenvalues -- 6.46249 6.48495 6.50645 6.52239 6.54085 Beta virt. eigenvalues -- 6.54813 6.56511 6.57749 6.61409 6.64245 Beta virt. eigenvalues -- 6.64960 6.69178 6.69465 6.71770 6.74419 Beta virt. eigenvalues -- 6.79915 6.82526 6.85331 6.89873 6.92794 Beta virt. eigenvalues -- 6.94887 6.96883 6.98351 7.00031 7.02950 Beta virt. eigenvalues -- 7.07379 7.08664 7.10424 7.14799 7.20159 Beta virt. eigenvalues -- 7.23039 7.23327 7.25767 7.29501 7.31974 Beta virt. eigenvalues -- 7.35705 7.43502 7.48089 7.52862 7.64776 Beta virt. eigenvalues -- 7.77195 7.81887 7.89606 7.94737 8.22204 Beta virt. eigenvalues -- 8.36435 8.38873 13.80483 15.25349 15.48191 Beta virt. eigenvalues -- 15.67213 17.36476 17.51960 17.70826 18.09843 Beta virt. eigenvalues -- 18.97767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391140 0.325153 -0.020867 -0.037660 0.024365 0.003998 2 C 0.325153 6.165604 0.324519 0.539899 -0.335124 -0.161933 3 H -0.020867 0.324519 0.399988 0.004074 0.031058 0.006996 4 H -0.037660 0.539899 0.004074 0.474761 -0.122633 -0.053807 5 C 0.024365 -0.335124 0.031058 -0.122633 5.920233 0.482335 6 H 0.003998 -0.161933 0.006996 -0.053807 0.482335 0.668336 7 C -0.001968 0.113818 -0.004316 0.024265 -0.196648 -0.165484 8 H 0.010722 -0.011684 -0.033270 -0.001962 -0.088583 -0.017521 9 C -0.007194 -0.004294 0.009995 -0.000174 0.033896 -0.002268 10 H -0.011049 -0.004920 -0.002912 0.000341 -0.006779 0.011103 11 H 0.003475 0.020450 -0.000791 0.003227 -0.052445 -0.046301 12 C -0.001828 0.002970 0.002555 -0.000369 -0.016936 0.005684 13 H -0.000459 -0.000119 -0.000023 0.000117 0.004919 0.001093 14 H 0.000257 0.001056 0.000771 -0.000181 -0.003456 0.000280 15 H -0.000514 -0.000625 0.000028 0.000040 0.004790 0.000041 16 O -0.013729 0.028435 0.008665 0.055643 -0.101059 -0.093088 17 O 0.003040 -0.014134 -0.003448 -0.005562 -0.048360 -0.037469 18 H 0.000342 0.006636 -0.000145 -0.000560 -0.024141 0.006026 19 O 0.003998 0.011785 0.000719 -0.002554 -0.002499 0.036754 20 O -0.000472 -0.007579 -0.001608 -0.000150 0.041967 0.003937 7 8 9 10 11 12 1 H -0.001968 0.010722 -0.007194 -0.011049 0.003475 -0.001828 2 C 0.113818 -0.011684 -0.004294 -0.004920 0.020450 0.002970 3 H -0.004316 -0.033270 0.009995 -0.002912 -0.000791 0.002555 4 H 0.024265 -0.001962 -0.000174 0.000341 0.003227 -0.000369 5 C -0.196648 -0.088583 0.033896 -0.006779 -0.052445 -0.016936 6 H -0.165484 -0.017521 -0.002268 0.011103 -0.046301 0.005684 7 C 5.712341 0.226838 -0.145422 -0.046195 -0.025240 0.027710 8 H 0.226838 0.663083 -0.081075 0.008051 0.010864 -0.031641 9 C -0.145422 -0.081075 5.900980 0.382436 0.475931 -0.019802 10 H -0.046195 0.008051 0.382436 0.416668 -0.043974 -0.013308 11 H -0.025240 0.010864 0.475931 -0.043974 0.513922 -0.055274 12 C 0.027710 -0.031641 -0.019802 -0.013308 -0.055274 5.901357 13 H -0.013597 -0.001277 0.005944 0.002149 -0.007287 0.373395 14 H -0.000884 -0.018683 0.016781 -0.000618 -0.001228 0.386471 15 H 0.001133 -0.003232 -0.052956 -0.004987 -0.007422 0.449019 16 O 0.007746 0.038159 -0.007732 0.005727 -0.000521 -0.001549 17 O 0.028806 -0.003783 -0.002975 -0.002224 0.001954 0.001106 18 H 0.029790 -0.004673 -0.003121 -0.000367 0.000074 0.000868 19 O -0.012804 -0.080180 0.013350 -0.000978 -0.004419 0.010014 20 O -0.133347 0.019972 -0.009967 -0.001836 0.001744 0.009553 13 14 15 16 17 18 1 H -0.000459 0.000257 -0.000514 -0.013729 0.003040 0.000342 2 C -0.000119 0.001056 -0.000625 0.028435 -0.014134 0.006636 3 H -0.000023 0.000771 0.000028 0.008665 -0.003448 -0.000145 4 H 0.000117 -0.000181 0.000040 0.055643 -0.005562 -0.000560 5 C 0.004919 -0.003456 0.004790 -0.101059 -0.048360 -0.024141 6 H 0.001093 0.000280 0.000041 -0.093088 -0.037469 0.006026 7 C -0.013597 -0.000884 0.001133 0.007746 0.028806 0.029790 8 H -0.001277 -0.018683 -0.003232 0.038159 -0.003783 -0.004673 9 C 0.005944 0.016781 -0.052956 -0.007732 -0.002975 -0.003121 10 H 0.002149 -0.000618 -0.004987 0.005727 -0.002224 -0.000367 11 H -0.007287 -0.001228 -0.007422 -0.000521 0.001954 0.000074 12 C 0.373395 0.386471 0.449019 -0.001549 0.001106 0.000868 13 H 0.344131 0.010086 -0.007923 -0.000180 0.000152 0.000227 14 H 0.010086 0.367605 -0.005537 -0.000121 0.000225 0.000041 15 H -0.007923 -0.005537 0.389698 -0.000304 0.000144 0.000003 16 O -0.000180 -0.000121 -0.000304 8.730740 -0.193745 0.017833 17 O 0.000152 0.000225 0.000144 -0.193745 8.482254 0.187010 18 H 0.000227 0.000041 0.000003 0.017833 0.187010 0.550124 19 O -0.015650 0.001729 0.003795 0.019342 -0.018963 0.000179 20 O 0.004240 0.001777 -0.002221 -0.000678 -0.010263 -0.009933 19 20 1 H 0.003998 -0.000472 2 C 0.011785 -0.007579 3 H 0.000719 -0.001608 4 H -0.002554 -0.000150 5 C -0.002499 0.041967 6 H 0.036754 0.003937 7 C -0.012804 -0.133347 8 H -0.080180 0.019972 9 C 0.013350 -0.009967 10 H -0.000978 -0.001836 11 H -0.004419 0.001744 12 C 0.010014 0.009553 13 H -0.015650 0.004240 14 H 0.001729 0.001777 15 H 0.003795 -0.002221 16 O 0.019342 -0.000678 17 O -0.018963 -0.010263 18 H 0.000179 -0.009933 19 O 8.584563 -0.310505 20 O -0.310505 8.833756 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003277 0.000374 -0.001151 -0.000509 -0.006020 0.000978 2 C 0.000374 -0.011384 0.001208 -0.002424 0.029398 0.008349 3 H -0.001151 0.001208 0.001222 0.000274 -0.004158 -0.000344 4 H -0.000509 -0.002424 0.000274 -0.001119 0.010141 0.001110 5 C -0.006020 0.029398 -0.004158 0.010141 -0.005171 -0.034334 6 H 0.000978 0.008349 -0.000344 0.001110 -0.034334 -0.003164 7 C 0.000231 -0.016825 0.003528 -0.005607 0.039074 0.016913 8 H -0.000233 -0.002877 0.000100 -0.000223 0.013369 0.001532 9 C 0.000138 -0.003441 -0.000232 -0.000227 0.001091 0.003081 10 H 0.001500 0.003219 -0.000343 0.000119 -0.014355 -0.000528 11 H -0.000004 -0.002430 0.000052 -0.000257 0.010746 0.002829 12 C 0.000130 0.000085 -0.000078 -0.000022 -0.002875 0.000234 13 H -0.000006 0.000254 0.000026 0.000014 -0.000803 -0.000147 14 H 0.000036 0.000086 -0.000039 -0.000008 -0.000305 -0.000031 15 H -0.000047 -0.000512 -0.000069 -0.000007 0.002326 0.000208 16 O 0.000548 -0.000577 -0.000077 -0.000627 -0.006872 0.000680 17 O -0.000034 -0.000808 0.000067 -0.000153 0.004240 0.001657 18 H 0.000073 -0.000079 0.000023 -0.000069 -0.002980 0.000357 19 O 0.000388 0.002639 0.000058 0.000089 -0.038326 0.002711 20 O -0.000079 0.000625 -0.000016 0.000069 0.015121 -0.001333 7 8 9 10 11 12 1 H 0.000231 -0.000233 0.000138 0.001500 -0.000004 0.000130 2 C -0.016825 -0.002877 -0.003441 0.003219 -0.002430 0.000085 3 H 0.003528 0.000100 -0.000232 -0.000343 0.000052 -0.000078 4 H -0.005607 -0.000223 -0.000227 0.000119 -0.000257 -0.000022 5 C 0.039074 0.013369 0.001091 -0.014355 0.010746 -0.002875 6 H 0.016913 0.001532 0.003081 -0.000528 0.002829 0.000234 7 C -0.049023 -0.004695 -0.009692 0.007738 -0.002178 -0.002517 8 H -0.004695 0.000448 -0.001731 0.000620 -0.000413 0.001015 9 C -0.009692 -0.001731 0.018212 -0.004222 -0.005123 0.004085 10 H 0.007738 0.000620 -0.004222 0.004381 0.004202 -0.000258 11 H -0.002178 -0.000413 -0.005123 0.004202 -0.004677 0.000436 12 C -0.002517 0.001015 0.004085 -0.000258 0.000436 0.002542 13 H -0.000302 0.000516 0.001863 0.000723 0.001217 0.000707 14 H -0.000357 0.000580 0.000063 -0.000411 0.001198 -0.001287 15 H -0.003173 -0.000643 -0.002705 -0.002964 -0.003358 -0.001168 16 O 0.003814 0.000219 0.000304 0.000419 0.000043 0.000113 17 O -0.005038 -0.000979 0.000054 0.000099 -0.000265 0.000084 18 H 0.000827 -0.000197 0.000496 0.000103 0.000003 0.000211 19 O 0.015630 -0.006459 0.006001 -0.000114 -0.003614 -0.004677 20 O -0.007866 0.000258 -0.000781 0.000468 0.000157 0.003742 13 14 15 16 17 18 1 H -0.000006 0.000036 -0.000047 0.000548 -0.000034 0.000073 2 C 0.000254 0.000086 -0.000512 -0.000577 -0.000808 -0.000079 3 H 0.000026 -0.000039 -0.000069 -0.000077 0.000067 0.000023 4 H 0.000014 -0.000008 -0.000007 -0.000627 -0.000153 -0.000069 5 C -0.000803 -0.000305 0.002326 -0.006872 0.004240 -0.002980 6 H -0.000147 -0.000031 0.000208 0.000680 0.001657 0.000357 7 C -0.000302 -0.000357 -0.003173 0.003814 -0.005038 0.000827 8 H 0.000516 0.000580 -0.000643 0.000219 -0.000979 -0.000197 9 C 0.001863 0.000063 -0.002705 0.000304 0.000054 0.000496 10 H 0.000723 -0.000411 -0.002964 0.000419 0.000099 0.000103 11 H 0.001217 0.001198 -0.003358 0.000043 -0.000265 0.000003 12 C 0.000707 -0.001287 -0.001168 0.000113 0.000084 0.000211 13 H 0.003048 0.000107 -0.004992 -0.000008 0.000008 0.000007 14 H 0.000107 0.001679 -0.002359 -0.000028 0.000014 0.000023 15 H -0.004992 -0.002359 0.017463 -0.000019 0.000005 -0.000020 16 O -0.000008 -0.000028 -0.000019 0.001806 0.000550 -0.000219 17 O 0.000008 0.000014 0.000005 0.000550 0.001698 0.001888 18 H 0.000007 0.000023 -0.000020 -0.000219 0.001888 -0.002541 19 O -0.003362 0.000012 0.004232 0.001056 0.002735 0.003925 20 O 0.000872 0.000607 -0.001210 -0.000844 0.000702 -0.004921 19 20 1 H 0.000388 -0.000079 2 C 0.002639 0.000625 3 H 0.000058 -0.000016 4 H 0.000089 0.000069 5 C -0.038326 0.015121 6 H 0.002711 -0.001333 7 C 0.015630 -0.007866 8 H -0.006459 0.000258 9 C 0.006001 -0.000781 10 H -0.000114 0.000468 11 H -0.003614 0.000157 12 C -0.004677 0.003742 13 H -0.003362 0.000872 14 H 0.000012 0.000607 15 H 0.004232 -0.001210 16 O 0.001056 -0.000844 17 O 0.002735 0.000702 18 H 0.003925 -0.004921 19 O 0.507711 -0.169723 20 O -0.169723 0.836669 Mulliken charges and spin densities: 1 2 1 H 0.329249 -0.000409 2 C -0.999913 0.004882 3 H 0.278011 0.000050 4 H 0.123244 0.000563 5 C 0.455102 0.009310 6 H 0.351287 0.000756 7 C 0.573455 -0.019515 8 H 0.399875 0.000209 9 C -0.502334 0.007233 10 H 0.313672 0.000396 11 H 0.213261 -0.001435 12 C -1.029997 0.000503 13 H 0.300059 -0.000260 14 H 0.243628 -0.000421 15 H 0.237029 0.000988 16 O -0.499586 0.000284 17 O -0.363766 0.006524 18 H 0.243785 -0.003087 19 O -0.237675 0.320911 20 O -0.428386 0.672517 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.269408 0.005086 5 C 0.806389 0.010066 7 C 0.973330 -0.019306 9 C 0.024598 0.006194 12 C -0.249281 0.000811 16 O -0.499586 0.000284 17 O -0.119981 0.003437 19 O -0.237675 0.320911 20 O -0.428386 0.672517 Electronic spatial extent (au): = 1370.9822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7028 Y= 2.6511 Z= -0.0661 Tot= 3.7865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6599 YY= -54.4104 ZZ= -54.7460 XY= 1.4597 XZ= -0.0506 YZ= -0.5689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7211 YY= 1.5284 ZZ= 1.1928 XY= 1.4597 XZ= -0.0506 YZ= -0.5689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9003 YYY= -4.7245 ZZZ= 0.3076 XYY= -12.5400 XXY= -4.6665 XXZ= 0.3546 XZZ= -1.8907 YZZ= -2.2233 YYZ= -0.8731 XYZ= 1.6902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1057.8931 YYYY= -605.1891 ZZZZ= -117.2222 XXXY= 6.1809 XXXZ= -9.1387 YYYX= 15.4026 YYYZ= 1.4488 ZZZX= 1.9494 ZZZY= -0.2060 XXYY= -248.2455 XXZZ= -192.6841 YYZZ= -120.7111 XXYZ= -7.0478 YYXZ= -1.4956 ZZXY= 0.7187 N-N= 5.087638887042D+02 E-N=-2.184183702853D+03 KE= 4.950129791223D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.07229 -0.02580 -0.02411 2 C(13) 0.00109 1.22134 0.43580 0.40739 3 H(1) -0.00003 -0.13871 -0.04949 -0.04627 4 H(1) 0.00031 1.39683 0.49842 0.46593 5 C(13) 0.01154 12.97716 4.63057 4.32872 6 H(1) -0.00024 -1.06932 -0.38156 -0.35669 7 C(13) -0.01033 -11.61475 -4.14443 -3.87426 8 H(1) 0.00100 4.47152 1.59555 1.49154 9 C(13) 0.00431 4.83983 1.72697 1.61439 10 H(1) -0.00001 -0.06371 -0.02273 -0.02125 11 H(1) -0.00017 -0.74583 -0.26613 -0.24878 12 C(13) -0.00011 -0.12825 -0.04576 -0.04278 13 H(1) 0.00010 0.42497 0.15164 0.14175 14 H(1) 0.00009 0.41690 0.14876 0.13906 15 H(1) -0.00004 -0.16029 -0.05720 -0.05347 16 O(17) 0.00015 -0.08956 -0.03196 -0.02988 17 O(17) -0.00096 0.58171 0.20757 0.19404 18 H(1) -0.00038 -1.68352 -0.60072 -0.56156 19 O(17) 0.04408 -26.71838 -9.53378 -8.91229 20 O(17) 0.03941 -23.89038 -8.52468 -7.96897 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001449 0.003113 -0.001664 2 Atom -0.002979 0.005966 -0.002987 3 Atom -0.001678 0.002675 -0.000996 4 Atom -0.000439 0.001865 -0.001427 5 Atom 0.008285 0.007381 -0.015666 6 Atom -0.002880 0.003876 -0.000995 7 Atom -0.004128 0.015288 -0.011161 8 Atom -0.009598 0.010814 -0.001216 9 Atom -0.000071 0.007371 -0.007300 10 Atom -0.001360 0.003960 -0.002599 11 Atom -0.001723 0.003250 -0.001527 12 Atom 0.004035 -0.000573 -0.003462 13 Atom 0.010417 -0.004671 -0.005746 14 Atom 0.003013 -0.001013 -0.002000 15 Atom 0.002159 -0.000347 -0.001812 16 Atom 0.007433 -0.000517 -0.006916 17 Atom -0.006452 0.000532 0.005920 18 Atom 0.023808 -0.010182 -0.013626 19 Atom 1.381530 -0.780312 -0.601218 20 Atom 2.320494 -1.334695 -0.985798 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000034 -0.000083 -0.000376 2 Atom -0.002284 -0.000541 0.001887 3 Atom -0.000859 -0.000193 0.001563 4 Atom -0.001475 0.000101 0.000067 5 Atom -0.021346 0.003615 -0.003310 6 Atom -0.004976 0.003264 -0.005174 7 Atom 0.000213 -0.001002 0.005460 8 Atom 0.003186 0.001167 0.013097 9 Atom 0.011587 -0.003573 -0.004129 10 Atom 0.002754 0.000006 0.000439 11 Atom 0.004472 -0.002434 -0.004439 12 Atom 0.005667 0.000469 0.001399 13 Atom 0.003469 -0.001740 -0.000677 14 Atom 0.003798 0.002617 0.001236 15 Atom 0.002373 -0.000335 -0.000188 16 Atom -0.009687 0.004259 -0.001163 17 Atom -0.007420 0.010019 -0.018623 18 Atom -0.009529 0.006712 -0.003498 19 Atom -0.378590 0.825089 -0.104143 20 Atom -0.671730 1.313053 -0.210480 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.918 -0.328 -0.306 0.3013 0.0760 0.9505 1 H(1) Bbb -0.0014 -0.759 -0.271 -0.253 0.9535 -0.0178 -0.3008 Bcc 0.0031 1.677 0.598 0.559 -0.0060 0.9970 -0.0778 Baa -0.0036 -0.478 -0.171 -0.160 0.9080 0.1394 0.3951 2 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 -0.3496 -0.2679 0.8978 Bcc 0.0069 0.926 0.331 0.309 -0.2309 0.9533 0.1945 Baa -0.0019 -0.999 -0.356 -0.333 0.9218 0.2699 -0.2782 3 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.3485 -0.2632 0.8996 Bcc 0.0034 1.814 0.647 0.605 -0.1696 0.9262 0.3367 Baa -0.0015 -0.786 -0.280 -0.262 -0.3192 -0.1596 0.9341 4 H(1) Bbb -0.0011 -0.593 -0.212 -0.198 0.8403 0.4081 0.3569 Bcc 0.0026 1.379 0.492 0.460 -0.4382 0.8988 0.0038 Baa -0.0162 -2.175 -0.776 -0.725 -0.1188 0.0317 0.9924 5 C(13) Bbb -0.0135 -1.813 -0.647 -0.605 0.6934 0.7181 0.0601 Bcc 0.0297 3.987 1.423 1.330 0.7107 -0.6953 0.1073 Baa -0.0057 -3.015 -1.076 -1.006 0.9053 0.3233 -0.2755 6 H(1) Bbb -0.0043 -2.280 -0.814 -0.761 0.0527 0.5580 0.8282 Bcc 0.0099 5.295 1.889 1.766 -0.4214 0.7643 -0.4881 Baa -0.0124 -1.660 -0.592 -0.554 0.1233 -0.1931 0.9734 7 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 0.9924 0.0233 -0.1211 Bcc 0.0164 2.197 0.784 0.733 0.0007 0.9809 0.1945 Baa -0.0105 -5.628 -2.008 -1.877 0.7824 -0.4061 0.4721 8 H(1) Bbb -0.0090 -4.823 -1.721 -1.609 -0.6125 -0.3645 0.7015 Bcc 0.0196 10.451 3.729 3.486 0.1128 0.8380 0.5339 Baa -0.0090 -1.203 -0.429 -0.401 0.6616 -0.2951 0.6894 9 C(13) Bbb -0.0081 -1.084 -0.387 -0.361 -0.4776 0.5429 0.6907 Bcc 0.0170 2.286 0.816 0.763 0.5781 0.7862 -0.2183 Baa -0.0027 -1.465 -0.523 -0.489 0.5415 -0.2743 0.7947 10 H(1) Bbb -0.0024 -1.282 -0.457 -0.428 0.7453 -0.2808 -0.6047 Bcc 0.0051 2.748 0.980 0.916 0.3891 0.9197 0.0524 Baa -0.0044 -2.354 -0.840 -0.785 0.7044 -0.6157 -0.3531 11 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.5509 0.1607 0.8189 Bcc 0.0084 4.507 1.608 1.503 0.4475 0.7714 -0.4524 Baa -0.0050 -0.666 -0.238 -0.222 -0.4279 0.7243 -0.5407 12 C(13) Bbb -0.0030 -0.403 -0.144 -0.134 -0.3778 0.4001 0.8350 Bcc 0.0080 1.069 0.382 0.357 0.8211 0.5615 0.1024 Baa -0.0061 -3.241 -1.156 -1.081 0.0076 0.4192 0.9078 13 H(1) Bbb -0.0053 -2.829 -1.009 -0.944 -0.2396 0.8822 -0.4054 Bcc 0.0114 6.069 2.166 2.024 0.9709 0.2144 -0.1071 Baa -0.0035 -1.847 -0.659 -0.616 -0.5800 0.6545 0.4850 14 H(1) Bbb -0.0028 -1.514 -0.540 -0.505 0.0174 -0.5853 0.8106 Bcc 0.0063 3.361 1.199 1.121 0.8145 0.4785 0.3281 Baa -0.0018 -0.983 -0.351 -0.328 0.1574 -0.1269 0.9793 15 H(1) Bbb -0.0018 -0.947 -0.338 -0.316 -0.4953 0.8478 0.1895 Bcc 0.0036 1.930 0.689 0.644 0.8543 0.5149 -0.0706 Baa -0.0088 0.636 0.227 0.212 -0.4602 -0.4294 0.7771 16 O(17) Bbb -0.0059 0.430 0.153 0.143 0.3351 0.7265 0.5999 Bcc 0.0147 -1.067 -0.381 -0.356 0.8221 -0.5365 0.1905 Baa -0.0158 1.141 0.407 0.380 -0.1783 0.7042 0.6872 17 O(17) Bbb -0.0109 0.792 0.283 0.264 0.9192 0.3685 -0.1391 Bcc 0.0267 -1.932 -0.690 -0.645 0.3512 -0.6069 0.7130 Baa -0.0158 -8.443 -3.013 -2.816 -0.0297 0.4901 0.8711 18 H(1) Bbb -0.0118 -6.294 -2.246 -2.099 0.3094 0.8332 -0.4583 Bcc 0.0276 14.736 5.258 4.916 0.9505 -0.2559 0.1764 Baa -0.9126 66.038 23.564 22.028 -0.3679 -0.3875 0.8453 19 O(17) Bbb -0.8281 59.922 21.382 19.988 0.0001 0.9090 0.4167 Bcc 1.7407 -125.959 -44.945 -42.015 0.9298 -0.1535 0.3344 Baa -1.4703 106.391 37.963 35.488 0.3298 0.7562 -0.5651 20 O(17) Bbb -1.4252 103.128 36.799 34.400 -0.1524 0.6334 0.7587 Bcc 2.8955 -209.519 -74.761 -69.888 0.9317 -0.1641 0.3241 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\10-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.112804 9569,2.8512775471,-0.3013382752\C,-0.8379556181,2.2493988497,0.2418081 719\H,-0.6241582764,2.3218247116,1.308822633\H,-1.8293627287,2.6581580 466,0.0613379643\C,-0.8078356425,0.8031546476,-0.2251754368\H,-0.93633 06597,0.7482796497,-1.3084699145\C,0.4942791173,0.1000187747,0.1713752 499\H,0.5202446321,-0.0269862749,1.254676887\C,1.7577495973,0.76614319 36,-0.3467371241\H,1.7884110647,1.7786921551,0.0541362722\H,1.69139508 87,0.8585085677,-1.433611097\C,3.0300447551,0.0266908841,0.0486534154\ H,3.0538362585,-0.9778055135,-0.3699739944\H,3.108069911,-0.0597515219 ,1.1332938188\H,3.9084660252,0.5618317889,-0.308962885\O,-1.9337240823 ,0.1885335235,0.387914346\O,-2.4074726,-0.8741174911,-0.4279365978\H,- 2.0012775531,-1.6442939099,-0.0116233519\O,0.4926346725,-1.2474030042, -0.3884433389\O,0.0638519953,-2.1478506244,0.4437982572\\Version=EM64L -G09RevD.01\State=2-A\HF=-497.8615452\S2=0.754728\S2-1=0.\S2A=0.750014 \RMSD=8.187e-09\RMSF=2.200e-05\Dipole=1.0493834,1.0570714,-0.0260266\Q uadrupole=-2.0512546,1.1711283,0.8801263,1.040152,0.0004188,-0.4296304 \PG=C01 [X(C5H11O4)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 2 days 23 hours 19 minutes 53.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 10 23:27:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-r003.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1128049569,2.8512775471,-0.3013382752 C,0,-0.8379556181,2.2493988497,0.2418081719 H,0,-0.6241582764,2.3218247116,1.308822633 H,0,-1.8293627287,2.6581580466,0.0613379643 C,0,-0.8078356425,0.8031546476,-0.2251754368 H,0,-0.9363306597,0.7482796497,-1.3084699145 C,0,0.4942791173,0.1000187747,0.1713752499 H,0,0.5202446321,-0.0269862749,1.254676887 C,0,1.7577495973,0.7661431936,-0.3467371241 H,0,1.7884110647,1.7786921551,0.0541362722 H,0,1.6913950887,0.8585085677,-1.433611097 C,0,3.0300447551,0.0266908841,0.0486534154 H,0,3.0538362585,-0.9778055135,-0.3699739944 H,0,3.108069911,-0.0597515219,1.1332938188 H,0,3.9084660252,0.5618317889,-0.308962885 O,0,-1.9337240823,0.1885335235,0.387914346 O,0,-2.4074726,-0.8741174911,-0.4279365978 H,0,-2.0012775531,-1.6442939099,-0.0116233519 O,0,0.4926346725,-1.2474030042,-0.3884433389 O,0,0.0638519953,-2.1478506244,0.4437982572 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.532 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4217 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.091 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5194 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4591 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0928 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5238 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.421 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9651 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.299 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7295 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4774 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.0913 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4285 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0915 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 108.9483 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4969 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.9617 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 105.2566 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4898 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.2286 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.2872 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3087 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.6636 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.8784 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.7052 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 105.8718 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.9601 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.7823 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.0088 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1472 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.805 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3931 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4744 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.4867 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8655 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.4772 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.921 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0327 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9244 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.8598 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.0513 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 113.2476 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -53.8917 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 68.4388 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -170.5144 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.0651 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -52.7345 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.3122 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 65.5518 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -172.1177 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.0709 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 68.733 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -57.5726 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -176.0486 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -168.3638 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.3305 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -53.1454 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -48.759 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -175.0646 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 66.4594 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 150.7745 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 32.6133 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -87.7384 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 59.8348 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -55.7358 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -179.0775 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -65.2224 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 179.2069 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 55.8653 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 179.9431 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 64.3725 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -58.9692 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -94.9966 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 22.4249 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 141.19 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 62.1842 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -58.0769 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -177.6755 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.643 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.0959 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.5027 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.3455 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.3934 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.7948 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 97.922 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 -0.112805 2.851278 -0.301338 2 6 0 -0.837956 2.249399 0.241808 3 1 0 -0.624158 2.321825 1.308823 4 1 0 -1.829363 2.658158 0.061338 5 6 0 -0.807836 0.803155 -0.225175 6 1 0 -0.936331 0.748280 -1.308470 7 6 0 0.494279 0.100019 0.171375 8 1 0 0.520245 -0.026986 1.254677 9 6 0 1.757750 0.766143 -0.346737 10 1 0 1.788411 1.778692 0.054136 11 1 0 1.691395 0.858509 -1.433611 12 6 0 3.030045 0.026691 0.048653 13 1 0 3.053836 -0.977806 -0.369974 14 1 0 3.108070 -0.059752 1.133294 15 1 0 3.908466 0.561832 -0.308963 16 8 0 -1.933724 0.188534 0.387914 17 8 0 -2.407473 -0.874117 -0.427937 18 1 0 -2.001278 -1.644294 -0.011623 19 8 0 0.492635 -1.247403 -0.388443 20 8 0 0.063852 -2.147851 0.443798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087708 0.000000 3 H 1.770430 1.090630 0.000000 4 H 1.765050 1.087447 1.766877 0.000000 5 C 2.164180 1.520067 2.166390 2.136971 0.000000 6 H 2.472875 2.160185 3.069807 2.514262 1.092268 7 C 2.856822 2.529752 2.735162 3.457672 1.532043 8 H 3.332617 2.837700 2.613332 3.762275 2.154738 9 C 2.801575 3.046985 3.291581 4.075981 2.568730 10 H 2.211656 2.674806 2.773035 3.723144 2.787505 11 H 2.916900 3.337547 3.876084 4.227215 2.776605 12 C 4.240081 4.465329 4.495427 5.526176 3.925201 13 H 4.969326 5.092658 5.218578 6.103433 4.255032 14 H 4.572340 4.658115 4.430829 5.737104 4.233717 15 H 4.627336 5.067519 5.124401 6.119999 4.723215 16 O 3.298639 2.338637 2.667202 2.493309 1.421711 17 O 4.377225 3.559255 4.050999 3.612557 2.326627 18 H 4.884714 4.071657 4.401151 4.306503 2.731284 19 O 4.144071 3.794115 4.106985 4.565893 2.433653 20 O 5.057442 4.493313 4.604305 5.179600 3.148936 6 7 8 9 10 6 H 0.000000 7 C 2.157969 0.000000 8 H 3.048339 1.091030 0.000000 9 C 2.860650 1.519381 2.173706 0.000000 10 H 3.216001 2.122844 2.511975 1.089447 0.000000 11 H 2.633012 2.141115 3.063101 1.092808 1.752011 12 C 4.253776 2.539792 2.785044 1.523765 2.147369 13 H 4.447648 2.829505 3.156364 2.172956 3.062589 14 H 4.792943 2.789752 2.590878 2.167016 2.507181 15 H 4.950337 3.478601 3.777793 2.160729 2.471280 16 O 2.045930 2.439247 2.611453 3.807929 4.061318 17 O 2.360460 3.119019 3.481429 4.477290 4.987508 18 H 2.922384 3.050233 3.252272 4.478035 5.107142 19 O 2.621286 1.459090 2.046955 2.378366 3.321470 20 O 3.529643 2.304864 2.316006 3.462022 4.306237 11 12 13 14 15 11 H 0.000000 12 C 2.163565 0.000000 13 H 2.521829 1.088498 0.000000 14 H 3.072323 1.090874 1.762265 0.000000 15 H 2.503648 1.088985 1.761987 1.762698 0.000000 16 O 4.111972 4.977981 5.177886 5.102639 5.895437 17 O 4.562246 5.532196 5.462601 5.789805 6.478209 18 H 4.682083 5.301889 5.111438 5.470561 6.315099 19 O 2.638990 2.872772 2.575418 3.250646 3.866206 20 O 3.900225 3.699063 3.312286 3.755373 4.763411 16 17 18 19 20 16 O 0.000000 17 O 1.421013 0.000000 18 H 1.877086 0.965134 0.000000 19 O 2.924357 2.924299 2.553256 0.000000 20 O 3.074431 2.913720 2.173876 1.298956 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 -0.074430 2.848696 -0.319104 2 6 0 -0.811790 2.260834 0.222955 3 1 0 -0.605691 2.339237 1.291061 4 1 0 -1.796252 2.681017 0.031058 5 6 0 -0.796897 0.810527 -0.232006 6 1 0 -0.917341 0.748425 -1.315835 7 6 0 0.492622 0.093720 0.180892 8 1 0 0.508160 -0.024696 1.265366 9 6 0 1.768880 0.738990 -0.332248 10 1 0 1.809598 1.754316 0.060627 11 1 0 1.712531 0.823270 -1.420343 12 6 0 3.028115 -0.013748 0.079542 13 1 0 3.042093 -1.021880 -0.330706 14 1 0 3.096229 -0.092276 1.165451 15 1 0 3.916351 0.506907 -0.275203 16 8 0 -1.935680 0.215737 0.376814 17 8 0 -2.416736 -0.847308 -0.434233 18 1 0 -2.024071 -1.619276 -0.008366 19 8 0 0.477804 -1.258125 -0.367960 20 8 0 0.030518 -2.146014 0.468027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1191231 1.2801318 0.8597516 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 508.7760127375 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 = 508.7638887042 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r003.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 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861545165 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.75686628D+02 **** Warning!!: The largest beta MO coefficient is 0.77209819D+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= 6.68D+01 1.07D+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= 9.58D+00 3.72D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.64D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-02 1.30D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-04 1.08D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-06 1.20D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.64D-08 1.17D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-10 1.28D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-12 9.58D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.82D-14 1.24D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.69D-15 4.67D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 6.11D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 83.06 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 -- -19.38498 -19.33151 -19.31536 -19.30581 -10.36307 Alpha occ. eigenvalues -- -10.35914 -10.30935 -10.29546 -10.28853 -1.32016 Alpha occ. eigenvalues -- -1.23734 -1.03156 -0.99643 -0.89709 -0.86186 Alpha occ. eigenvalues -- -0.79350 -0.73108 -0.70116 -0.64625 -0.63004 Alpha occ. eigenvalues -- -0.62270 -0.59114 -0.56049 -0.54608 -0.54031 Alpha occ. eigenvalues -- -0.53575 -0.49983 -0.49143 -0.48612 -0.46296 Alpha occ. eigenvalues -- -0.45636 -0.44871 -0.44074 -0.38792 -0.38278 Alpha occ. eigenvalues -- -0.37443 -0.35475 Alpha virt. eigenvalues -- 0.02585 0.03440 0.03647 0.04378 0.05328 Alpha virt. eigenvalues -- 0.05717 0.05805 0.06074 0.06448 0.07942 Alpha virt. eigenvalues -- 0.08070 0.09803 0.10783 0.10857 0.11130 Alpha virt. eigenvalues -- 0.11237 0.11596 0.12544 0.12618 0.13241 Alpha virt. eigenvalues -- 0.13395 0.13990 0.14254 0.14794 0.15326 Alpha virt. eigenvalues -- 0.15421 0.15972 0.16234 0.16546 0.17204 Alpha virt. eigenvalues -- 0.18186 0.19378 0.19610 0.20108 0.20353 Alpha virt. eigenvalues -- 0.20964 0.21219 0.21698 0.22093 0.22554 Alpha virt. eigenvalues -- 0.23305 0.23800 0.24466 0.24872 0.25728 Alpha virt. eigenvalues -- 0.26140 0.26485 0.26593 0.27207 0.27428 Alpha virt. eigenvalues -- 0.27965 0.28635 0.29274 0.29629 0.30202 Alpha virt. eigenvalues -- 0.31218 0.31511 0.32131 0.32327 0.33451 Alpha virt. eigenvalues -- 0.33768 0.34050 0.34342 0.35580 0.35992 Alpha virt. eigenvalues -- 0.36302 0.36993 0.37184 0.37420 0.37952 Alpha virt. eigenvalues -- 0.38137 0.38370 0.39000 0.39364 0.39478 Alpha virt. eigenvalues -- 0.40656 0.41112 0.41520 0.42021 0.42321 Alpha virt. eigenvalues -- 0.43224 0.43361 0.43951 0.44472 0.44756 Alpha virt. eigenvalues -- 0.45044 0.45410 0.45926 0.45977 0.46786 Alpha virt. eigenvalues -- 0.47223 0.47833 0.48221 0.49311 0.50309 Alpha virt. eigenvalues -- 0.50771 0.51250 0.51575 0.52196 0.52930 Alpha virt. eigenvalues -- 0.53163 0.53677 0.54279 0.54577 0.55067 Alpha virt. eigenvalues -- 0.55863 0.56241 0.56369 0.57346 0.57990 Alpha virt. eigenvalues -- 0.59341 0.59620 0.60162 0.60949 0.61922 Alpha virt. eigenvalues -- 0.61996 0.62529 0.63056 0.64460 0.65144 Alpha virt. eigenvalues -- 0.65203 0.66561 0.67608 0.68044 0.68101 Alpha virt. eigenvalues -- 0.70478 0.71145 0.71480 0.72532 0.72929 Alpha virt. eigenvalues -- 0.73938 0.74756 0.75006 0.75812 0.76387 Alpha virt. eigenvalues -- 0.76971 0.77540 0.78828 0.79153 0.80140 Alpha virt. eigenvalues -- 0.80956 0.81518 0.81919 0.82500 0.83406 Alpha virt. eigenvalues -- 0.84157 0.84682 0.85065 0.85207 0.85501 Alpha virt. eigenvalues -- 0.86903 0.87139 0.87371 0.88279 0.88585 Alpha virt. eigenvalues -- 0.89059 0.90184 0.90516 0.91166 0.91768 Alpha virt. eigenvalues -- 0.92598 0.93127 0.93551 0.94184 0.94908 Alpha virt. eigenvalues -- 0.95008 0.96403 0.97210 0.97531 0.98435 Alpha virt. eigenvalues -- 0.99000 0.99287 1.00133 1.00948 1.01420 Alpha virt. eigenvalues -- 1.02099 1.02705 1.03045 1.04421 1.04513 Alpha virt. eigenvalues -- 1.05592 1.06162 1.06486 1.07267 1.07982 Alpha virt. eigenvalues -- 1.08699 1.09622 1.09704 1.11072 1.11716 Alpha virt. eigenvalues -- 1.12066 1.12378 1.13077 1.13629 1.14357 Alpha virt. eigenvalues -- 1.14654 1.15626 1.16174 1.17005 1.17770 Alpha virt. eigenvalues -- 1.19545 1.19967 1.20399 1.21561 1.21739 Alpha virt. eigenvalues -- 1.22982 1.23173 1.23853 1.25009 1.25485 Alpha virt. eigenvalues -- 1.26789 1.26808 1.27971 1.28816 1.30022 Alpha virt. eigenvalues -- 1.31037 1.31579 1.32601 1.33979 1.35048 Alpha virt. eigenvalues -- 1.35371 1.36143 1.36758 1.37658 1.38184 Alpha virt. eigenvalues -- 1.38847 1.39923 1.40495 1.41803 1.42603 Alpha virt. eigenvalues -- 1.43502 1.44990 1.45871 1.46237 1.46564 Alpha virt. eigenvalues -- 1.48122 1.48584 1.49295 1.50352 1.50720 Alpha virt. eigenvalues -- 1.51462 1.52046 1.52944 1.53434 1.54077 Alpha virt. eigenvalues -- 1.54609 1.55137 1.56371 1.56714 1.57859 Alpha virt. eigenvalues -- 1.58133 1.58714 1.59103 1.60186 1.60334 Alpha virt. eigenvalues -- 1.61407 1.61635 1.62954 1.63690 1.63959 Alpha virt. eigenvalues -- 1.64712 1.66115 1.67159 1.67681 1.68650 Alpha virt. eigenvalues -- 1.69262 1.70390 1.71248 1.72068 1.72385 Alpha virt. eigenvalues -- 1.72859 1.74011 1.74791 1.75030 1.76764 Alpha virt. eigenvalues -- 1.77337 1.77900 1.78598 1.79014 1.79557 Alpha virt. eigenvalues -- 1.81385 1.81938 1.83125 1.84419 1.85105 Alpha virt. eigenvalues -- 1.85482 1.85768 1.87434 1.88260 1.88593 Alpha virt. eigenvalues -- 1.90343 1.91989 1.92334 1.92458 1.94434 Alpha virt. eigenvalues -- 1.96351 1.96449 1.98486 1.98639 2.00109 Alpha virt. eigenvalues -- 2.00261 2.01296 2.02792 2.04629 2.05833 Alpha virt. eigenvalues -- 2.08016 2.08255 2.09064 2.10341 2.10863 Alpha virt. eigenvalues -- 2.12236 2.12592 2.13405 2.14406 2.14620 Alpha virt. eigenvalues -- 2.16089 2.16567 2.17618 2.18656 2.19350 Alpha virt. eigenvalues -- 2.19638 2.21742 2.22657 2.23276 2.24169 Alpha virt. eigenvalues -- 2.25955 2.26390 2.27758 2.28678 2.29832 Alpha virt. eigenvalues -- 2.30631 2.31903 2.34560 2.36214 2.36311 Alpha virt. eigenvalues -- 2.37294 2.38282 2.40218 2.41505 2.42708 Alpha virt. eigenvalues -- 2.44622 2.45493 2.46390 2.48283 2.49395 Alpha virt. eigenvalues -- 2.51049 2.52219 2.52708 2.53407 2.55836 Alpha virt. eigenvalues -- 2.60158 2.61266 2.62302 2.63034 2.66065 Alpha virt. eigenvalues -- 2.67985 2.68292 2.69413 2.71694 2.73163 Alpha virt. eigenvalues -- 2.75865 2.76869 2.77656 2.79528 2.83021 Alpha virt. eigenvalues -- 2.84181 2.87075 2.87437 2.90749 2.91124 Alpha virt. eigenvalues -- 2.93676 2.96654 2.97023 3.00159 3.01528 Alpha virt. eigenvalues -- 3.03056 3.05314 3.06800 3.08077 3.09992 Alpha virt. eigenvalues -- 3.11544 3.15058 3.16318 3.18447 3.21736 Alpha virt. eigenvalues -- 3.23349 3.23993 3.24880 3.26686 3.27234 Alpha virt. eigenvalues -- 3.28199 3.29664 3.30446 3.31742 3.34008 Alpha virt. eigenvalues -- 3.36270 3.37348 3.38312 3.41204 3.41768 Alpha virt. eigenvalues -- 3.43237 3.45170 3.46079 3.46631 3.47037 Alpha virt. eigenvalues -- 3.49023 3.50432 3.52193 3.53606 3.54999 Alpha virt. eigenvalues -- 3.55302 3.56938 3.57737 3.58517 3.59781 Alpha virt. eigenvalues -- 3.60187 3.62287 3.63857 3.65366 3.66689 Alpha virt. eigenvalues -- 3.68027 3.70484 3.71090 3.71718 3.72809 Alpha virt. eigenvalues -- 3.73498 3.74066 3.75796 3.77832 3.78859 Alpha virt. eigenvalues -- 3.79560 3.81939 3.82942 3.83780 3.85295 Alpha virt. eigenvalues -- 3.85485 3.87971 3.89998 3.91292 3.95460 Alpha virt. eigenvalues -- 3.95818 3.96737 3.98068 3.99206 3.99951 Alpha virt. eigenvalues -- 4.02080 4.03082 4.03663 4.05722 4.06291 Alpha virt. eigenvalues -- 4.07411 4.07672 4.09112 4.12070 4.13637 Alpha virt. eigenvalues -- 4.14252 4.15814 4.17061 4.17496 4.19189 Alpha virt. eigenvalues -- 4.19750 4.21886 4.23794 4.24171 4.24972 Alpha virt. eigenvalues -- 4.27718 4.29281 4.29830 4.32055 4.33628 Alpha virt. eigenvalues -- 4.36053 4.37503 4.38380 4.39790 4.42102 Alpha virt. eigenvalues -- 4.43270 4.45351 4.48237 4.49223 4.50213 Alpha virt. eigenvalues -- 4.51789 4.53145 4.54686 4.55908 4.57176 Alpha virt. eigenvalues -- 4.57701 4.59488 4.61177 4.62213 4.63990 Alpha virt. eigenvalues -- 4.64275 4.66616 4.68529 4.70149 4.71357 Alpha virt. eigenvalues -- 4.72029 4.72984 4.75368 4.79203 4.80338 Alpha virt. eigenvalues -- 4.81732 4.83156 4.84782 4.88226 4.88494 Alpha virt. eigenvalues -- 4.89023 4.89801 4.92879 4.93876 4.96884 Alpha virt. eigenvalues -- 4.98343 4.99764 5.01420 5.03296 5.03718 Alpha virt. eigenvalues -- 5.05631 5.07247 5.08528 5.10337 5.10915 Alpha virt. eigenvalues -- 5.11292 5.13533 5.15456 5.17227 5.18471 Alpha virt. eigenvalues -- 5.19361 5.21475 5.21577 5.24043 5.27152 Alpha virt. eigenvalues -- 5.28695 5.30418 5.31643 5.32238 5.34813 Alpha virt. eigenvalues -- 5.38961 5.40915 5.42196 5.44407 5.45850 Alpha virt. eigenvalues -- 5.50333 5.51134 5.53534 5.56430 5.57584 Alpha virt. eigenvalues -- 5.60939 5.62145 5.66619 5.68355 5.73020 Alpha virt. eigenvalues -- 5.75483 5.77600 5.80767 5.85478 5.87403 Alpha virt. eigenvalues -- 5.91588 5.93554 5.94716 5.95605 5.98147 Alpha virt. eigenvalues -- 6.00508 6.00938 6.04456 6.05215 6.07875 Alpha virt. eigenvalues -- 6.16711 6.19239 6.24097 6.26361 6.30558 Alpha virt. eigenvalues -- 6.31467 6.35275 6.35990 6.41516 6.44836 Alpha virt. eigenvalues -- 6.48113 6.49685 6.51519 6.53670 6.53975 Alpha virt. eigenvalues -- 6.55602 6.57241 6.60872 6.63383 6.64330 Alpha virt. eigenvalues -- 6.67852 6.68299 6.70086 6.73517 6.78915 Alpha virt. eigenvalues -- 6.81008 6.82486 6.85393 6.91849 6.93857 Alpha virt. eigenvalues -- 6.95650 6.97256 6.99368 7.02424 7.06761 Alpha virt. eigenvalues -- 7.07430 7.09271 7.14140 7.16639 7.20432 Alpha virt. eigenvalues -- 7.22989 7.24700 7.29073 7.29214 7.35269 Alpha virt. eigenvalues -- 7.42533 7.47288 7.50433 7.64450 7.77095 Alpha virt. eigenvalues -- 7.81530 7.88898 7.93458 8.22163 8.35962 Alpha virt. eigenvalues -- 8.38285 13.77859 15.25340 15.47778 15.66200 Alpha virt. eigenvalues -- 17.36463 17.51933 17.70814 18.09827 18.97748 Beta occ. eigenvalues -- -19.37538 -19.31543 -19.31534 -19.30572 -10.36339 Beta occ. eigenvalues -- -10.35882 -10.30924 -10.29543 -10.28853 -1.29179 Beta occ. eigenvalues -- -1.23685 -1.02805 -0.97410 -0.88427 -0.86136 Beta occ. eigenvalues -- -0.78679 -0.72980 -0.69752 -0.64183 -0.61861 Beta occ. eigenvalues -- -0.59718 -0.58212 -0.54672 -0.54493 -0.53416 Beta occ. eigenvalues -- -0.50631 -0.49734 -0.48938 -0.47897 -0.45671 Beta occ. eigenvalues -- -0.45375 -0.44724 -0.43917 -0.38601 -0.36418 Beta occ. eigenvalues -- -0.35315 Beta virt. eigenvalues -- -0.04580 0.02596 0.03465 0.03651 0.04402 Beta virt. eigenvalues -- 0.05342 0.05722 0.05876 0.06103 0.06450 Beta virt. eigenvalues -- 0.07963 0.08090 0.09815 0.10803 0.10920 Beta virt. eigenvalues -- 0.11204 0.11264 0.11647 0.12606 0.12650 Beta virt. eigenvalues -- 0.13330 0.13463 0.14040 0.14279 0.14927 Beta virt. eigenvalues -- 0.15405 0.15498 0.16022 0.16332 0.16810 Beta virt. eigenvalues -- 0.17199 0.18271 0.19534 0.19692 0.20111 Beta virt. eigenvalues -- 0.20405 0.21172 0.21274 0.21919 0.22112 Beta virt. eigenvalues -- 0.22752 0.23328 0.24201 0.24551 0.24980 Beta virt. eigenvalues -- 0.25874 0.26186 0.26549 0.26719 0.27374 Beta virt. eigenvalues -- 0.27495 0.27999 0.28734 0.29323 0.29721 Beta virt. eigenvalues -- 0.30255 0.31297 0.31543 0.32258 0.32436 Beta virt. eigenvalues -- 0.33501 0.33842 0.34071 0.34484 0.35636 Beta virt. eigenvalues -- 0.36019 0.36383 0.37020 0.37269 0.37427 Beta virt. eigenvalues -- 0.37973 0.38156 0.38420 0.39095 0.39423 Beta virt. eigenvalues -- 0.39548 0.40672 0.41149 0.41529 0.42117 Beta virt. eigenvalues -- 0.42385 0.43238 0.43403 0.44032 0.44483 Beta virt. eigenvalues -- 0.44781 0.45110 0.45414 0.45969 0.46020 Beta virt. eigenvalues -- 0.46822 0.47263 0.47869 0.48282 0.49357 Beta virt. eigenvalues -- 0.50318 0.50800 0.51377 0.51624 0.52211 Beta virt. eigenvalues -- 0.52958 0.53177 0.53723 0.54322 0.54606 Beta virt. eigenvalues -- 0.55093 0.55895 0.56263 0.56408 0.57413 Beta virt. eigenvalues -- 0.58060 0.59374 0.59673 0.60237 0.60972 Beta virt. eigenvalues -- 0.61996 0.62114 0.62568 0.63086 0.64474 Beta virt. eigenvalues -- 0.65195 0.65259 0.66653 0.67724 0.68085 Beta virt. eigenvalues -- 0.68164 0.70579 0.71191 0.71517 0.72641 Beta virt. eigenvalues -- 0.72965 0.73993 0.74787 0.75052 0.75865 Beta virt. eigenvalues -- 0.76411 0.77082 0.77710 0.78899 0.79246 Beta virt. eigenvalues -- 0.80202 0.81040 0.81640 0.82092 0.82552 Beta virt. eigenvalues -- 0.83491 0.84226 0.84702 0.85107 0.85278 Beta virt. eigenvalues -- 0.85569 0.86930 0.87221 0.87423 0.88346 Beta virt. eigenvalues -- 0.88631 0.89168 0.90272 0.90580 0.91290 Beta virt. eigenvalues -- 0.91805 0.92668 0.93257 0.93749 0.94249 Beta virt. eigenvalues -- 0.94919 0.95053 0.96524 0.97298 0.97559 Beta virt. eigenvalues -- 0.98470 0.99026 0.99401 1.00248 1.01009 Beta virt. eigenvalues -- 1.01485 1.02141 1.02791 1.03074 1.04433 Beta virt. eigenvalues -- 1.04628 1.05671 1.06266 1.06547 1.07391 Beta virt. eigenvalues -- 1.08048 1.08732 1.09663 1.09876 1.11124 Beta virt. eigenvalues -- 1.11739 1.12068 1.12546 1.13113 1.13648 Beta virt. eigenvalues -- 1.14457 1.14689 1.15641 1.16460 1.17033 Beta virt. eigenvalues -- 1.17770 1.19673 1.20042 1.20482 1.21580 Beta virt. eigenvalues -- 1.21779 1.23004 1.23219 1.23923 1.25034 Beta virt. eigenvalues -- 1.25568 1.26819 1.26827 1.27984 1.28927 Beta virt. eigenvalues -- 1.30071 1.31111 1.31663 1.32650 1.34023 Beta virt. eigenvalues -- 1.35065 1.35461 1.36174 1.36863 1.37731 Beta virt. eigenvalues -- 1.38236 1.38985 1.40106 1.40539 1.41908 Beta virt. eigenvalues -- 1.42725 1.43566 1.45084 1.46003 1.46324 Beta virt. eigenvalues -- 1.46718 1.48160 1.48646 1.49403 1.50420 Beta virt. eigenvalues -- 1.51040 1.51527 1.52069 1.53002 1.53498 Beta virt. eigenvalues -- 1.54161 1.54670 1.55199 1.56490 1.56772 Beta virt. eigenvalues -- 1.57915 1.58167 1.58766 1.59198 1.60208 Beta virt. eigenvalues -- 1.60403 1.61522 1.61703 1.62975 1.63794 Beta virt. eigenvalues -- 1.64004 1.64736 1.66239 1.67259 1.67719 Beta virt. eigenvalues -- 1.68733 1.69378 1.70463 1.71298 1.72158 Beta virt. eigenvalues -- 1.72479 1.72920 1.74084 1.74838 1.75137 Beta virt. eigenvalues -- 1.76885 1.77420 1.77986 1.78678 1.79151 Beta virt. eigenvalues -- 1.79600 1.81459 1.82079 1.83210 1.84440 Beta virt. eigenvalues -- 1.85177 1.85543 1.85881 1.87495 1.88299 Beta virt. eigenvalues -- 1.88659 1.90412 1.92042 1.92382 1.92491 Beta virt. eigenvalues -- 1.94480 1.96462 1.96505 1.98652 1.98793 Beta virt. eigenvalues -- 2.00156 2.00324 2.01447 2.02903 2.04809 Beta virt. eigenvalues -- 2.06060 2.08109 2.08432 2.09314 2.10461 Beta virt. eigenvalues -- 2.10927 2.12490 2.12787 2.13996 2.14666 Beta virt. eigenvalues -- 2.14974 2.16656 2.16775 2.18312 2.19124 Beta virt. eigenvalues -- 2.19535 2.20023 2.21948 2.22904 2.23666 Beta virt. eigenvalues -- 2.24424 2.26176 2.26813 2.27943 2.28892 Beta virt. eigenvalues -- 2.30035 2.30777 2.32189 2.34915 2.36420 Beta virt. eigenvalues -- 2.36532 2.37762 2.38717 2.40618 2.41875 Beta virt. eigenvalues -- 2.42925 2.44869 2.45785 2.46878 2.48639 Beta virt. eigenvalues -- 2.49841 2.51391 2.52438 2.52870 2.53648 Beta virt. eigenvalues -- 2.56026 2.60443 2.61521 2.62519 2.63283 Beta virt. eigenvalues -- 2.66307 2.68208 2.68503 2.69595 2.72081 Beta virt. eigenvalues -- 2.73410 2.76045 2.77154 2.77909 2.79720 Beta virt. eigenvalues -- 2.83445 2.84496 2.87295 2.87737 2.91088 Beta virt. eigenvalues -- 2.91489 2.93932 2.96850 2.97397 3.00343 Beta virt. eigenvalues -- 3.01765 3.03208 3.05622 3.07085 3.08409 Beta virt. eigenvalues -- 3.10262 3.11826 3.15267 3.16385 3.18618 Beta virt. eigenvalues -- 3.21925 3.23388 3.24047 3.24983 3.26759 Beta virt. eigenvalues -- 3.27418 3.28487 3.29891 3.30638 3.31941 Beta virt. eigenvalues -- 3.34221 3.36358 3.37766 3.38458 3.41455 Beta virt. eigenvalues -- 3.42245 3.43317 3.45267 3.46107 3.46922 Beta virt. eigenvalues -- 3.47068 3.49134 3.50507 3.52266 3.53655 Beta virt. eigenvalues -- 3.55120 3.55589 3.57006 3.57862 3.58586 Beta virt. eigenvalues -- 3.59882 3.60261 3.62334 3.63940 3.65406 Beta virt. eigenvalues -- 3.66745 3.68076 3.70534 3.71143 3.71753 Beta virt. eigenvalues -- 3.72849 3.73544 3.74121 3.75844 3.77881 Beta virt. eigenvalues -- 3.78918 3.79688 3.82000 3.83009 3.83835 Beta virt. eigenvalues -- 3.85372 3.85537 3.88074 3.90090 3.91340 Beta virt. eigenvalues -- 3.95487 3.95884 3.96772 3.98138 3.99303 Beta virt. eigenvalues -- 4.00013 4.02126 4.03149 4.03742 4.05761 Beta virt. eigenvalues -- 4.06401 4.07480 4.07783 4.09183 4.12135 Beta virt. eigenvalues -- 4.13820 4.14321 4.15971 4.17149 4.17575 Beta virt. eigenvalues -- 4.19262 4.19911 4.22057 4.23946 4.24335 Beta virt. eigenvalues -- 4.25011 4.27794 4.29462 4.29900 4.32115 Beta virt. eigenvalues -- 4.33769 4.36125 4.37577 4.38495 4.40060 Beta virt. eigenvalues -- 4.42159 4.43405 4.45509 4.48374 4.49266 Beta virt. eigenvalues -- 4.50298 4.51862 4.53780 4.55064 4.56126 Beta virt. eigenvalues -- 4.57271 4.57835 4.59776 4.61211 4.62292 Beta virt. eigenvalues -- 4.64092 4.65221 4.66806 4.68880 4.70261 Beta virt. eigenvalues -- 4.71446 4.72175 4.73981 4.76014 4.79506 Beta virt. eigenvalues -- 4.80713 4.81863 4.83230 4.85134 4.88356 Beta virt. eigenvalues -- 4.88627 4.89345 4.90124 4.92940 4.93922 Beta virt. eigenvalues -- 4.96964 4.98437 5.00215 5.01480 5.03471 Beta virt. eigenvalues -- 5.03967 5.05790 5.07459 5.08598 5.10388 Beta virt. eigenvalues -- 5.10993 5.11370 5.13571 5.15563 5.17252 Beta virt. eigenvalues -- 5.18528 5.19463 5.21553 5.21613 5.24103 Beta virt. eigenvalues -- 5.27203 5.28763 5.30462 5.31699 5.32424 Beta virt. eigenvalues -- 5.34872 5.39057 5.40946 5.42224 5.44502 Beta virt. eigenvalues -- 5.45891 5.50422 5.51248 5.53594 5.56473 Beta virt. eigenvalues -- 5.57616 5.61016 5.62172 5.66747 5.68389 Beta virt. eigenvalues -- 5.73182 5.75508 5.77891 5.81066 5.85784 Beta virt. eigenvalues -- 5.87593 5.92035 5.93637 5.95025 5.96352 Beta virt. eigenvalues -- 5.98328 6.01022 6.01772 6.04611 6.05810 Beta virt. eigenvalues -- 6.08415 6.16817 6.20335 6.24774 6.27463 Beta virt. eigenvalues -- 6.32295 6.32723 6.36453 6.38437 6.42525 Beta virt. eigenvalues -- 6.46249 6.48495 6.50645 6.52239 6.54085 Beta virt. eigenvalues -- 6.54813 6.56511 6.57749 6.61409 6.64245 Beta virt. eigenvalues -- 6.64960 6.69178 6.69465 6.71770 6.74419 Beta virt. eigenvalues -- 6.79915 6.82526 6.85331 6.89873 6.92794 Beta virt. eigenvalues -- 6.94887 6.96883 6.98351 7.00031 7.02950 Beta virt. eigenvalues -- 7.07379 7.08664 7.10424 7.14799 7.20159 Beta virt. eigenvalues -- 7.23039 7.23327 7.25767 7.29501 7.31974 Beta virt. eigenvalues -- 7.35705 7.43502 7.48089 7.52862 7.64776 Beta virt. eigenvalues -- 7.77195 7.81887 7.89606 7.94737 8.22204 Beta virt. eigenvalues -- 8.36435 8.38873 13.80483 15.25349 15.48191 Beta virt. eigenvalues -- 15.67213 17.36476 17.51960 17.70826 18.09843 Beta virt. eigenvalues -- 18.97767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391140 0.325153 -0.020867 -0.037660 0.024365 0.003998 2 C 0.325153 6.165603 0.324519 0.539899 -0.335124 -0.161933 3 H -0.020867 0.324519 0.399988 0.004074 0.031058 0.006996 4 H -0.037660 0.539899 0.004074 0.474761 -0.122633 -0.053807 5 C 0.024365 -0.335124 0.031058 -0.122633 5.920233 0.482335 6 H 0.003998 -0.161933 0.006996 -0.053807 0.482335 0.668336 7 C -0.001968 0.113818 -0.004316 0.024265 -0.196649 -0.165484 8 H 0.010722 -0.011684 -0.033270 -0.001962 -0.088583 -0.017521 9 C -0.007194 -0.004294 0.009995 -0.000174 0.033896 -0.002268 10 H -0.011049 -0.004920 -0.002912 0.000341 -0.006779 0.011103 11 H 0.003475 0.020450 -0.000791 0.003227 -0.052445 -0.046301 12 C -0.001828 0.002970 0.002555 -0.000369 -0.016936 0.005684 13 H -0.000459 -0.000119 -0.000023 0.000117 0.004919 0.001093 14 H 0.000257 0.001056 0.000771 -0.000181 -0.003456 0.000280 15 H -0.000514 -0.000625 0.000028 0.000040 0.004790 0.000041 16 O -0.013729 0.028435 0.008665 0.055643 -0.101059 -0.093087 17 O 0.003040 -0.014134 -0.003448 -0.005562 -0.048360 -0.037469 18 H 0.000342 0.006636 -0.000145 -0.000560 -0.024141 0.006026 19 O 0.003998 0.011785 0.000719 -0.002554 -0.002499 0.036754 20 O -0.000472 -0.007579 -0.001608 -0.000150 0.041967 0.003937 7 8 9 10 11 12 1 H -0.001968 0.010722 -0.007194 -0.011049 0.003475 -0.001828 2 C 0.113818 -0.011684 -0.004294 -0.004920 0.020450 0.002970 3 H -0.004316 -0.033270 0.009995 -0.002912 -0.000791 0.002555 4 H 0.024265 -0.001962 -0.000174 0.000341 0.003227 -0.000369 5 C -0.196649 -0.088583 0.033896 -0.006779 -0.052445 -0.016936 6 H -0.165484 -0.017521 -0.002268 0.011103 -0.046301 0.005684 7 C 5.712341 0.226839 -0.145422 -0.046195 -0.025240 0.027710 8 H 0.226839 0.663082 -0.081075 0.008051 0.010864 -0.031641 9 C -0.145422 -0.081075 5.900980 0.382436 0.475931 -0.019802 10 H -0.046195 0.008051 0.382436 0.416668 -0.043974 -0.013308 11 H -0.025240 0.010864 0.475931 -0.043974 0.513922 -0.055274 12 C 0.027710 -0.031641 -0.019802 -0.013308 -0.055274 5.901357 13 H -0.013597 -0.001277 0.005945 0.002149 -0.007287 0.373395 14 H -0.000884 -0.018683 0.016781 -0.000618 -0.001228 0.386471 15 H 0.001133 -0.003232 -0.052956 -0.004987 -0.007422 0.449019 16 O 0.007746 0.038159 -0.007732 0.005727 -0.000521 -0.001549 17 O 0.028806 -0.003783 -0.002975 -0.002224 0.001954 0.001106 18 H 0.029791 -0.004673 -0.003121 -0.000367 0.000074 0.000868 19 O -0.012804 -0.080180 0.013350 -0.000978 -0.004419 0.010014 20 O -0.133347 0.019972 -0.009967 -0.001836 0.001744 0.009553 13 14 15 16 17 18 1 H -0.000459 0.000257 -0.000514 -0.013729 0.003040 0.000342 2 C -0.000119 0.001056 -0.000625 0.028435 -0.014134 0.006636 3 H -0.000023 0.000771 0.000028 0.008665 -0.003448 -0.000145 4 H 0.000117 -0.000181 0.000040 0.055643 -0.005562 -0.000560 5 C 0.004919 -0.003456 0.004790 -0.101059 -0.048360 -0.024141 6 H 0.001093 0.000280 0.000041 -0.093087 -0.037469 0.006026 7 C -0.013597 -0.000884 0.001133 0.007746 0.028806 0.029791 8 H -0.001277 -0.018683 -0.003232 0.038159 -0.003783 -0.004673 9 C 0.005945 0.016781 -0.052956 -0.007732 -0.002975 -0.003121 10 H 0.002149 -0.000618 -0.004987 0.005727 -0.002224 -0.000367 11 H -0.007287 -0.001228 -0.007422 -0.000521 0.001954 0.000074 12 C 0.373395 0.386471 0.449019 -0.001549 0.001106 0.000868 13 H 0.344132 0.010086 -0.007923 -0.000180 0.000152 0.000227 14 H 0.010086 0.367605 -0.005537 -0.000121 0.000225 0.000041 15 H -0.007923 -0.005537 0.389698 -0.000304 0.000144 0.000003 16 O -0.000180 -0.000121 -0.000304 8.730740 -0.193744 0.017833 17 O 0.000152 0.000225 0.000144 -0.193744 8.482253 0.187010 18 H 0.000227 0.000041 0.000003 0.017833 0.187010 0.550124 19 O -0.015650 0.001729 0.003795 0.019342 -0.018963 0.000179 20 O 0.004240 0.001777 -0.002221 -0.000677 -0.010263 -0.009933 19 20 1 H 0.003998 -0.000472 2 C 0.011785 -0.007579 3 H 0.000719 -0.001608 4 H -0.002554 -0.000150 5 C -0.002499 0.041967 6 H 0.036754 0.003937 7 C -0.012804 -0.133347 8 H -0.080180 0.019972 9 C 0.013350 -0.009967 10 H -0.000978 -0.001836 11 H -0.004419 0.001744 12 C 0.010014 0.009553 13 H -0.015650 0.004240 14 H 0.001729 0.001777 15 H 0.003795 -0.002221 16 O 0.019342 -0.000677 17 O -0.018963 -0.010263 18 H 0.000179 -0.009933 19 O 8.584563 -0.310505 20 O -0.310505 8.833756 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003277 0.000374 -0.001151 -0.000509 -0.006020 0.000978 2 C 0.000374 -0.011384 0.001208 -0.002424 0.029398 0.008349 3 H -0.001151 0.001208 0.001222 0.000274 -0.004158 -0.000344 4 H -0.000509 -0.002424 0.000274 -0.001119 0.010141 0.001110 5 C -0.006020 0.029398 -0.004158 0.010141 -0.005171 -0.034334 6 H 0.000978 0.008349 -0.000344 0.001110 -0.034334 -0.003164 7 C 0.000231 -0.016825 0.003528 -0.005607 0.039074 0.016913 8 H -0.000233 -0.002877 0.000100 -0.000223 0.013369 0.001532 9 C 0.000138 -0.003441 -0.000232 -0.000227 0.001091 0.003081 10 H 0.001500 0.003219 -0.000343 0.000119 -0.014355 -0.000528 11 H -0.000004 -0.002430 0.000052 -0.000257 0.010746 0.002829 12 C 0.000130 0.000085 -0.000078 -0.000022 -0.002875 0.000234 13 H -0.000006 0.000254 0.000026 0.000014 -0.000803 -0.000147 14 H 0.000036 0.000086 -0.000039 -0.000008 -0.000305 -0.000031 15 H -0.000047 -0.000512 -0.000069 -0.000007 0.002326 0.000208 16 O 0.000548 -0.000577 -0.000077 -0.000627 -0.006872 0.000680 17 O -0.000034 -0.000808 0.000067 -0.000153 0.004240 0.001657 18 H 0.000073 -0.000079 0.000023 -0.000069 -0.002980 0.000357 19 O 0.000388 0.002639 0.000058 0.000089 -0.038326 0.002711 20 O -0.000079 0.000625 -0.000016 0.000069 0.015121 -0.001333 7 8 9 10 11 12 1 H 0.000231 -0.000233 0.000138 0.001500 -0.000004 0.000130 2 C -0.016825 -0.002877 -0.003441 0.003219 -0.002430 0.000085 3 H 0.003528 0.000100 -0.000232 -0.000343 0.000052 -0.000078 4 H -0.005607 -0.000223 -0.000227 0.000119 -0.000257 -0.000022 5 C 0.039074 0.013369 0.001091 -0.014355 0.010746 -0.002875 6 H 0.016913 0.001532 0.003081 -0.000528 0.002829 0.000234 7 C -0.049023 -0.004695 -0.009692 0.007738 -0.002178 -0.002517 8 H -0.004695 0.000448 -0.001731 0.000620 -0.000413 0.001015 9 C -0.009692 -0.001731 0.018212 -0.004222 -0.005123 0.004085 10 H 0.007738 0.000620 -0.004222 0.004381 0.004202 -0.000258 11 H -0.002178 -0.000413 -0.005123 0.004202 -0.004677 0.000436 12 C -0.002517 0.001015 0.004085 -0.000258 0.000436 0.002542 13 H -0.000302 0.000516 0.001863 0.000723 0.001217 0.000707 14 H -0.000357 0.000580 0.000063 -0.000411 0.001198 -0.001287 15 H -0.003173 -0.000643 -0.002705 -0.002964 -0.003358 -0.001168 16 O 0.003814 0.000219 0.000304 0.000419 0.000043 0.000113 17 O -0.005038 -0.000979 0.000054 0.000099 -0.000265 0.000084 18 H 0.000827 -0.000197 0.000496 0.000103 0.000003 0.000211 19 O 0.015630 -0.006459 0.006001 -0.000114 -0.003614 -0.004677 20 O -0.007866 0.000258 -0.000781 0.000468 0.000157 0.003742 13 14 15 16 17 18 1 H -0.000006 0.000036 -0.000047 0.000548 -0.000034 0.000073 2 C 0.000254 0.000086 -0.000512 -0.000577 -0.000808 -0.000079 3 H 0.000026 -0.000039 -0.000069 -0.000077 0.000067 0.000023 4 H 0.000014 -0.000008 -0.000007 -0.000627 -0.000153 -0.000069 5 C -0.000803 -0.000305 0.002326 -0.006872 0.004240 -0.002980 6 H -0.000147 -0.000031 0.000208 0.000680 0.001657 0.000357 7 C -0.000302 -0.000357 -0.003173 0.003814 -0.005038 0.000827 8 H 0.000516 0.000580 -0.000643 0.000219 -0.000979 -0.000197 9 C 0.001863 0.000063 -0.002705 0.000304 0.000054 0.000496 10 H 0.000723 -0.000411 -0.002964 0.000419 0.000099 0.000103 11 H 0.001217 0.001198 -0.003358 0.000043 -0.000265 0.000003 12 C 0.000707 -0.001287 -0.001168 0.000113 0.000084 0.000211 13 H 0.003048 0.000107 -0.004992 -0.000008 0.000008 0.000007 14 H 0.000107 0.001679 -0.002359 -0.000028 0.000014 0.000023 15 H -0.004992 -0.002359 0.017463 -0.000019 0.000005 -0.000020 16 O -0.000008 -0.000028 -0.000019 0.001806 0.000550 -0.000219 17 O 0.000008 0.000014 0.000005 0.000550 0.001698 0.001888 18 H 0.000007 0.000023 -0.000020 -0.000219 0.001888 -0.002541 19 O -0.003362 0.000012 0.004232 0.001056 0.002735 0.003925 20 O 0.000872 0.000607 -0.001210 -0.000844 0.000702 -0.004921 19 20 1 H 0.000388 -0.000079 2 C 0.002639 0.000625 3 H 0.000058 -0.000016 4 H 0.000089 0.000069 5 C -0.038326 0.015121 6 H 0.002711 -0.001333 7 C 0.015630 -0.007866 8 H -0.006459 0.000258 9 C 0.006001 -0.000781 10 H -0.000114 0.000468 11 H -0.003614 0.000157 12 C -0.004677 0.003742 13 H -0.003362 0.000872 14 H 0.000012 0.000607 15 H 0.004232 -0.001210 16 O 0.001056 -0.000844 17 O 0.002735 0.000702 18 H 0.003925 -0.004921 19 O 0.507711 -0.169723 20 O -0.169723 0.836669 Mulliken charges and spin densities: 1 2 1 H 0.329249 -0.000409 2 C -0.999912 0.004882 3 H 0.278011 0.000050 4 H 0.123244 0.000563 5 C 0.455102 0.009310 6 H 0.351287 0.000756 7 C 0.573455 -0.019515 8 H 0.399874 0.000209 9 C -0.502334 0.007233 10 H 0.313672 0.000396 11 H 0.213261 -0.001435 12 C -1.029997 0.000503 13 H 0.300059 -0.000260 14 H 0.243627 -0.000421 15 H 0.237029 0.000988 16 O -0.499586 0.000284 17 O -0.363766 0.006524 18 H 0.243785 -0.003087 19 O -0.237675 0.320911 20 O -0.428386 0.672517 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.269408 0.005086 5 C 0.806389 0.010066 7 C 0.973330 -0.019306 9 C 0.024598 0.006194 12 C -0.249281 0.000811 16 O -0.499586 0.000284 17 O -0.119981 0.003437 19 O -0.237675 0.320911 20 O -0.428386 0.672517 APT charges: 1 1 H 0.007615 2 C 0.005514 3 H 0.004779 4 H 0.010589 5 C 0.414105 6 H -0.021632 7 C 0.302432 8 H -0.013308 9 C 0.064072 10 H -0.008734 11 H -0.017804 12 C 0.050729 13 H 0.004063 14 H -0.012437 15 H -0.016591 16 O -0.341341 17 O -0.286335 18 H 0.271203 19 O -0.283146 20 O -0.133773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.028496 5 C 0.392473 7 C 0.289125 9 C 0.037534 12 C 0.025764 16 O -0.341341 17 O -0.015132 19 O -0.283146 20 O -0.133773 Electronic spatial extent (au): = 1370.9822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7028 Y= 2.6511 Z= -0.0661 Tot= 3.7865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6599 YY= -54.4104 ZZ= -54.7460 XY= 1.4597 XZ= -0.0506 YZ= -0.5689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7211 YY= 1.5284 ZZ= 1.1928 XY= 1.4597 XZ= -0.0506 YZ= -0.5689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9003 YYY= -4.7245 ZZZ= 0.3076 XYY= -12.5400 XXY= -4.6665 XXZ= 0.3546 XZZ= -1.8907 YZZ= -2.2233 YYZ= -0.8731 XYZ= 1.6902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1057.8932 YYYY= -605.1892 ZZZZ= -117.2222 XXXY= 6.1809 XXXZ= -9.1387 YYYX= 15.4025 YYYZ= 1.4488 ZZZX= 1.9494 ZZZY= -0.2060 XXYY= -248.2455 XXZZ= -192.6841 YYZZ= -120.7111 XXYZ= -7.0478 YYXZ= -1.4956 ZZXY= 0.7187 N-N= 5.087638887042D+02 E-N=-2.184183702674D+03 KE= 4.950129792766D+02 Exact polarizability: 88.053 3.794 91.592 -0.353 -1.756 69.527 Approx polarizability: 83.550 5.356 94.919 -1.198 -1.940 84.037 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.07229 -0.02580 -0.02411 2 C(13) 0.00109 1.22134 0.43580 0.40739 3 H(1) -0.00003 -0.13871 -0.04949 -0.04627 4 H(1) 0.00031 1.39683 0.49842 0.46593 5 C(13) 0.01154 12.97716 4.63057 4.32872 6 H(1) -0.00024 -1.06933 -0.38156 -0.35669 7 C(13) -0.01033 -11.61476 -4.14443 -3.87427 8 H(1) 0.00100 4.47155 1.59556 1.49155 9 C(13) 0.00431 4.83982 1.72697 1.61439 10 H(1) -0.00001 -0.06371 -0.02274 -0.02125 11 H(1) -0.00017 -0.74583 -0.26613 -0.24878 12 C(13) -0.00011 -0.12825 -0.04576 -0.04278 13 H(1) 0.00010 0.42497 0.15164 0.14175 14 H(1) 0.00009 0.41690 0.14876 0.13906 15 H(1) -0.00004 -0.16029 -0.05720 -0.05347 16 O(17) 0.00015 -0.08956 -0.03196 -0.02987 17 O(17) -0.00096 0.58173 0.20757 0.19404 18 H(1) -0.00038 -1.68352 -0.60072 -0.56156 19 O(17) 0.04408 -26.71839 -9.53379 -8.91230 20 O(17) 0.03941 -23.89039 -8.52468 -7.96898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001449 0.003113 -0.001664 2 Atom -0.002979 0.005966 -0.002987 3 Atom -0.001678 0.002675 -0.000996 4 Atom -0.000439 0.001865 -0.001427 5 Atom 0.008285 0.007381 -0.015666 6 Atom -0.002880 0.003876 -0.000995 7 Atom -0.004127 0.015288 -0.011161 8 Atom -0.009598 0.010814 -0.001216 9 Atom -0.000071 0.007371 -0.007300 10 Atom -0.001360 0.003960 -0.002599 11 Atom -0.001723 0.003250 -0.001527 12 Atom 0.004035 -0.000573 -0.003462 13 Atom 0.010417 -0.004671 -0.005746 14 Atom 0.003013 -0.001013 -0.002000 15 Atom 0.002159 -0.000347 -0.001812 16 Atom 0.007433 -0.000517 -0.006916 17 Atom -0.006452 0.000532 0.005919 18 Atom 0.023808 -0.010182 -0.013626 19 Atom 1.381529 -0.780312 -0.601217 20 Atom 2.320493 -1.334695 -0.985798 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000034 -0.000083 -0.000376 2 Atom -0.002284 -0.000541 0.001887 3 Atom -0.000859 -0.000193 0.001563 4 Atom -0.001475 0.000101 0.000067 5 Atom -0.021346 0.003615 -0.003310 6 Atom -0.004976 0.003264 -0.005174 7 Atom 0.000213 -0.001002 0.005460 8 Atom 0.003186 0.001167 0.013097 9 Atom 0.011587 -0.003573 -0.004129 10 Atom 0.002754 0.000006 0.000439 11 Atom 0.004472 -0.002434 -0.004439 12 Atom 0.005667 0.000469 0.001399 13 Atom 0.003469 -0.001740 -0.000677 14 Atom 0.003798 0.002617 0.001236 15 Atom 0.002373 -0.000335 -0.000188 16 Atom -0.009687 0.004259 -0.001163 17 Atom -0.007419 0.010019 -0.018623 18 Atom -0.009529 0.006712 -0.003498 19 Atom -0.378590 0.825090 -0.104143 20 Atom -0.671731 1.313052 -0.210481 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.918 -0.328 -0.306 0.3013 0.0760 0.9505 1 H(1) Bbb -0.0014 -0.759 -0.271 -0.253 0.9535 -0.0178 -0.3008 Bcc 0.0031 1.677 0.598 0.559 -0.0060 0.9970 -0.0778 Baa -0.0036 -0.478 -0.171 -0.160 0.9080 0.1394 0.3951 2 C(13) Bbb -0.0033 -0.448 -0.160 -0.149 -0.3496 -0.2678 0.8978 Bcc 0.0069 0.926 0.331 0.309 -0.2309 0.9533 0.1945 Baa -0.0019 -0.999 -0.356 -0.333 0.9218 0.2699 -0.2782 3 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.3485 -0.2632 0.8996 Bcc 0.0034 1.814 0.647 0.605 -0.1696 0.9262 0.3367 Baa -0.0015 -0.786 -0.280 -0.262 -0.3192 -0.1596 0.9341 4 H(1) Bbb -0.0011 -0.593 -0.212 -0.198 0.8403 0.4081 0.3569 Bcc 0.0026 1.379 0.492 0.460 -0.4382 0.8988 0.0038 Baa -0.0162 -2.175 -0.776 -0.725 -0.1188 0.0317 0.9924 5 C(13) Bbb -0.0135 -1.813 -0.647 -0.605 0.6934 0.7181 0.0601 Bcc 0.0297 3.987 1.423 1.330 0.7107 -0.6953 0.1073 Baa -0.0057 -3.015 -1.076 -1.006 0.9053 0.3233 -0.2755 6 H(1) Bbb -0.0043 -2.280 -0.814 -0.761 0.0527 0.5580 0.8282 Bcc 0.0099 5.295 1.889 1.766 -0.4214 0.7643 -0.4881 Baa -0.0124 -1.660 -0.592 -0.554 0.1233 -0.1931 0.9734 7 C(13) Bbb -0.0040 -0.537 -0.192 -0.179 0.9924 0.0233 -0.1211 Bcc 0.0164 2.197 0.784 0.733 0.0007 0.9809 0.1945 Baa -0.0105 -5.628 -2.008 -1.877 0.7824 -0.4061 0.4721 8 H(1) Bbb -0.0090 -4.823 -1.721 -1.609 -0.6125 -0.3645 0.7015 Bcc 0.0196 10.451 3.729 3.486 0.1128 0.8380 0.5339 Baa -0.0090 -1.203 -0.429 -0.401 0.6616 -0.2951 0.6894 9 C(13) Bbb -0.0081 -1.084 -0.387 -0.361 -0.4776 0.5429 0.6907 Bcc 0.0170 2.286 0.816 0.763 0.5781 0.7862 -0.2183 Baa -0.0027 -1.465 -0.523 -0.489 0.5415 -0.2743 0.7947 10 H(1) Bbb -0.0024 -1.282 -0.457 -0.428 0.7453 -0.2808 -0.6047 Bcc 0.0051 2.748 0.980 0.916 0.3891 0.9197 0.0524 Baa -0.0044 -2.354 -0.840 -0.785 0.7044 -0.6157 -0.3531 11 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.5509 0.1607 0.8189 Bcc 0.0084 4.507 1.608 1.503 0.4475 0.7714 -0.4524 Baa -0.0050 -0.666 -0.238 -0.222 -0.4279 0.7243 -0.5407 12 C(13) Bbb -0.0030 -0.403 -0.144 -0.134 -0.3778 0.4001 0.8350 Bcc 0.0080 1.069 0.382 0.357 0.8211 0.5615 0.1024 Baa -0.0061 -3.241 -1.156 -1.081 0.0076 0.4192 0.9078 13 H(1) Bbb -0.0053 -2.829 -1.009 -0.944 -0.2396 0.8822 -0.4054 Bcc 0.0114 6.069 2.166 2.024 0.9709 0.2144 -0.1071 Baa -0.0035 -1.847 -0.659 -0.616 -0.5800 0.6545 0.4850 14 H(1) Bbb -0.0028 -1.514 -0.540 -0.505 0.0174 -0.5853 0.8106 Bcc 0.0063 3.361 1.199 1.121 0.8145 0.4785 0.3281 Baa -0.0018 -0.983 -0.351 -0.328 0.1574 -0.1269 0.9793 15 H(1) Bbb -0.0018 -0.947 -0.338 -0.316 -0.4953 0.8478 0.1895 Bcc 0.0036 1.930 0.689 0.644 0.8543 0.5149 -0.0706 Baa -0.0088 0.636 0.227 0.212 -0.4602 -0.4294 0.7771 16 O(17) Bbb -0.0059 0.430 0.153 0.143 0.3351 0.7265 0.5999 Bcc 0.0147 -1.067 -0.381 -0.356 0.8221 -0.5365 0.1905 Baa -0.0158 1.141 0.407 0.380 -0.1783 0.7042 0.6872 17 O(17) Bbb -0.0109 0.792 0.283 0.264 0.9192 0.3685 -0.1391 Bcc 0.0267 -1.932 -0.690 -0.645 0.3512 -0.6069 0.7130 Baa -0.0158 -8.443 -3.013 -2.816 -0.0297 0.4901 0.8711 18 H(1) Bbb -0.0118 -6.294 -2.246 -2.099 0.3094 0.8332 -0.4583 Bcc 0.0276 14.736 5.258 4.916 0.9505 -0.2559 0.1764 Baa -0.9126 66.038 23.564 22.028 -0.3679 -0.3875 0.8453 19 O(17) Bbb -0.8281 59.922 21.382 19.988 0.0001 0.9090 0.4167 Bcc 1.7407 -125.959 -44.945 -42.015 0.9298 -0.1535 0.3344 Baa -1.4703 106.391 37.963 35.488 0.3298 0.7562 -0.5651 20 O(17) Bbb -1.4252 103.128 36.799 34.400 -0.1524 0.6334 0.7587 Bcc 2.8955 -209.519 -74.761 -69.888 0.9317 -0.1641 0.3241 --------------------------------------------------------------------------------- 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 --- -0.0002 0.0008 0.0010 4.6386 8.3767 10.9114 Low frequencies --- 37.3365 88.2201 94.6501 Diagonal vibrational polarizability: 27.5596473 5.2804818 21.9041154 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 -- 37.3176 88.1902 94.6426 Red. masses -- 4.9602 2.6827 3.6013 Frc consts -- 0.0041 0.0123 0.0190 IR Inten -- 0.5371 1.1277 1.5288 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.36 -0.05 0.00 -0.02 -0.02 0.05 0.04 2 6 -0.04 -0.03 0.23 0.02 -0.04 0.04 0.02 0.03 0.06 3 1 -0.12 -0.17 0.26 0.12 -0.05 0.02 0.11 -0.04 0.05 4 1 -0.03 -0.01 0.21 -0.01 -0.07 0.14 0.01 0.05 0.17 5 6 0.01 0.03 0.05 0.02 -0.03 0.01 -0.03 0.05 -0.02 6 1 0.06 0.16 0.03 -0.02 -0.02 0.02 -0.08 0.11 -0.02 7 6 0.02 0.03 0.02 0.05 -0.02 -0.04 -0.04 0.00 -0.10 8 1 0.10 0.11 0.02 0.10 0.02 -0.03 -0.02 -0.03 -0.10 9 6 -0.01 -0.04 -0.14 0.02 -0.04 -0.13 -0.01 -0.09 -0.11 10 1 0.03 0.00 -0.24 -0.07 0.06 -0.39 -0.04 0.00 -0.33 11 1 -0.09 -0.14 -0.14 0.05 -0.32 -0.16 0.09 -0.33 -0.13 12 6 0.01 -0.02 -0.16 0.06 0.16 0.11 -0.06 -0.01 0.19 13 1 -0.04 -0.06 -0.06 0.11 0.02 0.44 -0.08 -0.13 0.50 14 1 0.10 0.09 -0.16 0.07 0.53 0.14 -0.13 0.33 0.22 15 1 -0.01 -0.07 -0.29 0.03 0.09 -0.06 -0.01 -0.16 0.08 16 8 0.01 -0.08 -0.08 0.05 -0.05 0.05 -0.01 0.04 0.01 17 8 0.05 0.05 -0.28 -0.03 0.02 0.01 -0.01 0.02 0.03 18 1 -0.03 -0.03 -0.34 -0.02 -0.02 -0.07 -0.02 0.03 0.04 19 8 -0.07 -0.01 0.13 0.05 -0.04 0.01 -0.14 0.01 -0.12 20 8 0.01 0.07 0.26 -0.21 0.03 -0.06 0.27 -0.05 0.04 4 5 6 A A A Frequencies -- 141.2133 173.4620 205.1532 Red. masses -- 5.3509 2.6312 1.3674 Frc consts -- 0.0629 0.0466 0.0339 IR Inten -- 6.5436 0.5542 1.3980 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.08 0.21 -0.07 -0.02 -0.28 -0.18 0.04 -0.20 2 6 0.05 0.02 0.16 0.16 -0.03 0.02 0.03 -0.01 0.02 3 1 0.11 -0.14 0.16 0.58 -0.01 -0.07 0.37 -0.02 -0.04 4 1 0.06 0.08 0.27 0.08 -0.04 0.40 -0.06 -0.07 0.35 5 6 -0.01 0.08 -0.04 0.00 -0.03 0.00 -0.02 0.00 -0.03 6 1 0.06 0.22 -0.06 0.04 0.00 -0.01 -0.08 0.03 -0.02 7 6 -0.05 0.01 -0.03 -0.04 -0.09 0.03 0.00 0.02 -0.08 8 1 -0.06 0.04 -0.03 -0.06 -0.09 0.03 0.00 0.05 -0.07 9 6 -0.04 -0.02 -0.05 -0.09 0.02 0.04 0.02 0.02 -0.04 10 1 -0.02 0.00 -0.10 -0.17 0.00 0.09 0.00 0.01 -0.01 11 1 -0.03 -0.08 -0.05 -0.13 0.07 0.05 0.08 0.04 -0.04 12 6 -0.05 -0.03 -0.01 0.02 0.16 -0.05 -0.04 -0.03 0.04 13 1 -0.08 -0.05 0.05 0.16 0.19 -0.12 0.14 0.11 -0.28 14 1 -0.05 0.03 0.00 0.07 0.09 -0.06 -0.33 -0.39 0.04 15 1 -0.04 -0.07 -0.04 -0.07 0.32 -0.04 0.03 0.15 0.46 16 8 -0.11 0.17 -0.17 -0.09 0.09 -0.07 0.04 -0.05 0.02 17 8 0.30 -0.24 0.11 -0.05 0.05 -0.04 0.00 -0.02 0.00 18 1 0.26 -0.01 0.58 -0.09 0.07 0.03 0.02 -0.03 -0.05 19 8 0.01 -0.01 0.01 0.02 -0.09 0.04 -0.01 0.01 -0.02 20 8 -0.13 0.03 -0.03 0.05 -0.11 0.04 -0.03 0.07 0.04 7 8 9 A A A Frequencies -- 224.2667 258.8653 289.8142 Red. masses -- 1.3562 4.4855 3.2460 Frc consts -- 0.0402 0.1771 0.1606 IR Inten -- 0.1422 0.4348 1.3658 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.05 -0.39 0.03 0.02 -0.12 0.07 -0.04 0.11 2 6 0.01 0.03 -0.05 -0.02 0.10 -0.10 0.05 -0.08 0.04 3 1 0.43 0.16 -0.14 -0.14 0.28 -0.09 0.07 -0.22 0.05 4 1 -0.11 -0.08 0.30 0.00 0.05 -0.29 0.07 -0.02 0.10 5 6 -0.01 0.00 0.03 0.04 0.04 0.09 0.02 -0.03 -0.10 6 1 -0.02 -0.03 0.04 0.04 -0.03 0.09 0.01 0.02 -0.10 7 6 -0.01 0.03 0.04 -0.02 -0.06 0.06 0.02 -0.02 -0.09 8 1 -0.02 0.01 0.04 0.02 -0.14 0.05 -0.08 -0.09 -0.10 9 6 -0.01 0.02 0.04 -0.04 -0.06 0.03 0.08 0.06 0.14 10 1 0.02 0.01 0.06 -0.13 -0.05 0.00 0.02 -0.04 0.42 11 1 -0.04 0.04 0.04 -0.08 -0.07 0.03 0.16 0.37 0.16 12 6 -0.04 -0.06 -0.01 0.08 0.13 -0.01 0.13 0.05 0.00 13 1 -0.27 -0.16 0.23 0.36 0.22 -0.24 -0.01 -0.02 0.15 14 1 0.16 0.20 -0.01 0.00 -0.10 -0.02 0.38 0.23 -0.01 15 1 -0.03 -0.28 -0.32 -0.01 0.43 0.19 0.07 -0.05 -0.31 16 8 0.02 -0.05 0.03 0.09 -0.04 0.09 0.04 -0.04 -0.06 17 8 0.06 -0.02 -0.04 0.23 0.00 -0.06 -0.09 -0.08 0.06 18 1 0.06 -0.03 -0.07 0.10 -0.03 0.01 -0.08 -0.06 0.08 19 8 -0.02 0.04 0.00 -0.31 -0.02 -0.06 -0.18 0.00 -0.11 20 8 -0.01 0.01 -0.02 -0.07 -0.09 0.01 -0.04 0.12 0.09 10 11 12 A A A Frequencies -- 333.7553 385.9203 444.2690 Red. masses -- 2.3842 3.5927 4.9306 Frc consts -- 0.1565 0.3153 0.5734 IR Inten -- 0.9670 3.8913 0.8257 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 -0.22 0.18 0.35 -0.29 -0.09 -0.11 0.18 0.12 2 6 0.20 -0.04 -0.02 0.17 -0.01 -0.03 0.02 -0.06 0.02 3 1 -0.07 -0.10 0.04 0.18 0.08 -0.04 0.02 -0.21 0.04 4 1 0.36 0.24 -0.29 0.31 0.25 -0.13 -0.07 -0.23 0.14 5 6 -0.01 -0.03 0.00 -0.04 -0.05 0.11 0.22 -0.01 -0.12 6 1 -0.09 -0.03 0.00 0.07 -0.10 0.10 0.44 -0.03 -0.14 7 6 -0.04 -0.01 -0.05 0.02 0.07 0.14 0.04 0.07 0.17 8 1 -0.03 0.00 -0.05 0.10 0.04 0.14 0.00 0.15 0.18 9 6 -0.11 0.09 -0.01 0.04 -0.06 -0.04 -0.08 0.05 -0.02 10 1 -0.11 0.04 0.12 0.14 0.03 -0.30 -0.06 0.11 -0.19 11 1 -0.09 0.21 0.00 -0.06 -0.33 -0.06 -0.23 -0.15 -0.03 12 6 -0.18 0.04 0.01 0.07 -0.01 0.00 -0.15 0.03 -0.02 13 1 -0.28 0.00 0.10 0.20 0.03 -0.09 -0.20 0.05 -0.07 14 1 -0.20 0.11 0.02 0.01 -0.09 0.00 -0.24 -0.04 -0.02 15 1 -0.12 -0.09 -0.02 0.05 0.11 0.10 -0.09 -0.02 0.08 16 8 0.05 -0.06 0.07 -0.15 -0.07 -0.03 0.24 -0.02 -0.16 17 8 0.06 0.00 -0.03 -0.10 -0.14 -0.03 -0.11 -0.03 0.10 18 1 0.08 -0.03 -0.11 -0.07 -0.10 0.01 0.02 -0.03 -0.02 19 8 0.02 -0.02 -0.01 -0.07 0.19 0.01 -0.13 0.11 0.10 20 8 -0.01 0.03 0.03 0.04 0.09 -0.06 0.00 -0.11 -0.07 13 14 15 A A A Frequencies -- 462.1649 503.9944 531.8594 Red. masses -- 1.5947 1.7183 3.3800 Frc consts -- 0.2007 0.2572 0.5633 IR Inten -- 72.7374 85.6141 9.9208 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.03 0.05 -0.09 -0.01 -0.06 0.03 0.05 -0.09 2 6 0.03 0.08 0.01 -0.02 -0.06 -0.01 0.02 0.16 0.02 3 1 0.05 -0.01 0.02 -0.05 0.06 -0.01 0.00 0.37 0.01 4 1 0.07 0.20 0.05 -0.07 -0.20 -0.06 0.03 0.14 -0.09 5 6 -0.07 0.08 -0.07 0.07 -0.06 0.08 0.03 0.05 0.12 6 1 -0.12 0.12 -0.07 0.15 -0.10 0.07 0.09 0.13 0.10 7 6 -0.07 0.05 -0.02 0.07 -0.06 0.04 0.13 0.04 -0.04 8 1 -0.17 0.11 -0.01 0.18 -0.18 0.02 0.35 0.04 -0.04 9 6 0.01 -0.04 0.03 -0.01 0.01 -0.02 0.13 0.19 -0.10 10 1 0.03 -0.03 0.01 -0.04 0.01 -0.01 0.09 0.11 0.13 11 1 0.03 -0.04 0.02 -0.05 0.01 -0.01 0.19 0.40 -0.08 12 6 0.05 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.01 0.01 13 1 0.10 0.00 -0.02 -0.07 0.00 0.01 -0.23 -0.01 0.07 14 1 0.12 0.00 -0.01 -0.10 0.00 0.01 -0.23 0.03 0.03 15 1 -0.01 0.06 -0.05 0.00 -0.04 0.04 0.17 -0.24 0.14 16 8 0.02 -0.04 0.00 -0.06 0.07 -0.03 -0.06 -0.03 -0.04 17 8 -0.04 -0.04 0.04 0.00 0.01 0.04 -0.09 -0.10 -0.01 18 1 0.69 0.01 -0.55 0.71 0.09 -0.49 -0.05 -0.07 0.02 19 8 0.01 -0.01 0.05 -0.01 -0.01 -0.08 -0.05 -0.11 0.02 20 8 -0.01 -0.07 -0.01 0.00 0.08 0.03 -0.04 -0.15 0.02 16 17 18 A A A Frequencies -- 569.0911 770.7699 887.8733 Red. masses -- 4.0656 1.3868 1.6586 Frc consts -- 0.7758 0.4854 0.7704 IR Inten -- 3.0006 1.1450 1.7264 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.23 -0.04 -0.02 -0.01 -0.03 -0.02 -0.43 -0.32 2 6 0.01 0.25 0.04 0.00 0.00 0.00 -0.01 -0.10 0.06 3 1 -0.05 0.46 0.03 -0.01 0.06 0.00 0.00 0.47 0.01 4 1 -0.02 0.14 -0.10 -0.02 -0.05 -0.02 0.04 -0.16 -0.30 5 6 0.10 0.10 0.06 0.01 0.00 0.02 -0.02 0.00 0.11 6 1 0.19 0.26 0.04 0.02 0.03 0.02 -0.01 0.40 0.08 7 6 -0.02 -0.12 0.01 0.00 -0.04 -0.04 -0.06 0.04 -0.10 8 1 -0.06 -0.31 -0.01 0.13 0.11 -0.02 -0.03 0.12 -0.09 9 6 -0.13 -0.14 0.07 -0.03 -0.10 -0.08 -0.01 0.00 0.02 10 1 -0.18 -0.11 0.00 0.01 -0.31 0.49 -0.03 0.02 -0.05 11 1 -0.19 -0.20 0.07 -0.04 0.50 -0.02 0.19 -0.07 0.00 12 6 -0.06 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.03 13 1 0.06 0.01 -0.02 0.33 -0.12 0.24 -0.02 0.05 -0.10 14 1 0.05 0.01 -0.02 -0.21 0.28 0.02 0.20 -0.10 0.00 15 1 -0.17 0.14 -0.09 -0.06 0.14 0.10 -0.10 0.06 -0.12 16 8 0.09 -0.08 -0.07 0.00 0.00 -0.01 0.06 0.00 -0.08 17 8 -0.11 -0.10 0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 1 -0.20 -0.10 0.10 0.01 0.00 -0.01 0.01 0.03 0.02 19 8 0.12 -0.07 -0.11 0.00 0.08 0.06 0.00 0.02 0.03 20 8 0.01 0.14 0.04 0.01 0.00 -0.02 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 905.1288 941.6962 954.4249 Red. masses -- 2.1595 2.3943 1.7612 Frc consts -- 1.0424 1.2510 0.9452 IR Inten -- 7.3744 26.7551 1.7066 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.40 -0.12 -0.05 0.12 0.04 0.13 -0.19 0.02 2 6 -0.08 -0.02 0.01 0.04 -0.05 -0.02 -0.08 0.04 -0.01 3 1 0.18 -0.03 -0.04 -0.05 -0.09 0.00 0.16 -0.16 -0.04 4 1 0.09 0.40 0.09 -0.05 -0.25 -0.02 0.07 0.47 0.18 5 6 -0.11 0.00 0.02 0.08 0.03 0.02 -0.07 -0.02 -0.01 6 1 0.07 0.00 -0.01 0.08 -0.05 0.03 -0.01 -0.16 -0.01 7 6 -0.02 0.08 0.14 0.01 0.25 0.01 0.15 -0.02 -0.02 8 1 -0.06 -0.15 0.11 0.05 0.20 0.00 0.40 0.04 -0.02 9 6 0.00 0.03 -0.02 0.01 -0.05 0.04 0.03 -0.08 0.04 10 1 0.28 0.00 0.03 0.38 -0.05 0.03 -0.08 -0.09 0.07 11 1 -0.32 0.11 0.00 0.08 -0.01 0.04 0.29 -0.07 0.03 12 6 0.04 -0.03 -0.04 -0.11 -0.04 0.00 -0.12 0.04 0.03 13 1 0.21 -0.12 0.21 0.35 -0.03 0.01 -0.09 0.11 -0.17 14 1 -0.28 0.21 0.00 0.14 0.17 0.00 0.21 -0.07 -0.01 15 1 0.12 -0.01 0.20 -0.44 0.43 -0.16 -0.30 0.19 -0.22 16 8 0.07 -0.03 -0.09 -0.04 0.02 0.05 0.01 -0.01 -0.04 17 8 0.02 0.06 0.05 -0.02 -0.04 -0.03 0.01 0.03 0.02 18 1 -0.03 0.03 0.04 -0.02 -0.01 0.01 0.00 0.02 0.01 19 8 0.02 -0.09 -0.09 0.01 -0.11 -0.08 -0.01 0.02 0.02 20 8 0.00 0.01 0.02 -0.01 -0.02 0.02 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 1029.4018 1047.6384 1087.8510 Red. masses -- 3.9756 2.8521 2.5751 Frc consts -- 2.4821 1.8444 1.7955 IR Inten -- 2.0502 0.6733 8.2342 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.46 -0.20 -0.08 0.08 -0.06 0.01 -0.13 -0.06 2 6 -0.08 -0.13 0.00 0.04 0.00 0.03 0.00 -0.10 -0.05 3 1 0.11 0.00 -0.05 -0.08 0.21 0.03 0.03 -0.17 -0.05 4 1 0.04 0.09 -0.08 -0.03 -0.21 -0.13 0.02 -0.07 -0.05 5 6 -0.02 0.14 -0.03 0.01 0.03 -0.08 0.05 0.20 -0.03 6 1 -0.19 0.39 -0.03 -0.10 0.23 -0.07 0.06 0.36 -0.04 7 6 0.09 -0.06 0.03 0.02 -0.08 0.02 0.12 0.09 0.01 8 1 -0.19 -0.13 0.03 -0.38 -0.15 0.02 0.24 0.18 0.02 9 6 0.10 -0.07 0.06 0.21 -0.06 0.07 -0.09 -0.10 0.02 10 1 0.11 -0.04 0.00 0.41 -0.02 -0.04 -0.47 -0.14 0.15 11 1 -0.11 -0.13 0.07 0.09 -0.17 0.07 -0.25 0.04 0.04 12 6 -0.07 0.08 -0.08 -0.13 0.09 -0.11 0.06 0.05 0.01 13 1 -0.17 0.02 0.06 -0.08 0.02 0.07 -0.30 0.05 -0.02 14 1 -0.35 0.13 -0.05 -0.41 0.26 -0.07 -0.06 -0.17 0.01 15 1 0.08 -0.06 0.11 -0.07 0.09 0.08 0.25 -0.26 0.05 16 8 0.10 0.20 0.15 -0.11 -0.13 -0.03 -0.10 -0.10 0.01 17 8 -0.08 -0.18 -0.14 0.05 0.09 0.08 0.02 0.05 0.04 18 1 0.07 -0.02 0.02 -0.05 -0.01 -0.03 -0.06 -0.02 -0.01 19 8 0.00 0.01 0.01 -0.01 0.03 0.02 0.01 -0.04 -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 -- 1138.2706 1139.9398 1169.4023 Red. masses -- 2.2414 2.3213 2.1193 Frc consts -- 1.7110 1.7773 1.7075 IR Inten -- 5.5775 2.8318 25.4562 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.07 -0.11 0.10 -0.09 0.08 0.13 -0.41 -0.08 2 6 0.00 0.00 0.05 -0.05 -0.07 -0.11 -0.12 0.02 0.07 3 1 -0.01 0.25 0.03 0.10 -0.48 -0.10 0.27 0.19 -0.02 4 1 0.04 0.00 -0.14 -0.01 0.11 0.15 0.10 0.48 -0.01 5 6 -0.01 0.01 -0.13 0.06 0.19 0.08 0.23 -0.05 -0.06 6 1 -0.21 0.24 -0.12 0.28 0.25 0.05 0.36 -0.26 -0.06 7 6 0.18 -0.07 -0.02 -0.10 -0.13 0.01 -0.05 0.02 -0.07 8 1 0.12 -0.04 -0.02 0.02 -0.37 -0.02 -0.35 0.12 -0.06 9 6 -0.10 0.14 0.04 0.02 0.11 -0.06 -0.01 0.00 0.00 10 1 0.01 0.22 -0.19 0.21 0.11 -0.08 -0.03 0.01 -0.02 11 1 -0.41 -0.15 0.03 0.21 0.05 -0.08 -0.01 -0.01 0.00 12 6 0.01 -0.13 0.01 -0.02 -0.06 0.03 0.01 0.00 -0.01 13 1 0.45 -0.16 0.11 0.23 -0.02 -0.04 -0.01 -0.01 0.02 14 1 0.14 0.14 0.03 0.21 0.03 0.02 -0.04 0.01 0.00 15 1 -0.20 0.23 0.02 -0.19 0.16 -0.08 0.04 -0.02 0.02 16 8 -0.04 -0.01 0.03 -0.02 -0.04 0.00 -0.08 -0.01 0.06 17 8 0.01 0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.00 18 1 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.07 19 8 -0.02 0.03 0.01 0.02 0.03 0.02 0.00 0.00 0.01 20 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1186.3663 1280.9355 1288.1272 Red. masses -- 2.5096 1.3516 5.6481 Frc consts -- 2.0811 1.3066 5.5216 IR Inten -- 4.0005 1.8042 5.7728 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.10 -0.16 -0.06 -0.04 -0.09 -0.04 -0.03 -0.07 2 6 0.01 -0.01 0.08 0.01 -0.01 0.04 0.02 -0.01 0.04 3 1 -0.02 0.34 0.05 -0.02 0.10 0.03 -0.02 0.12 0.04 4 1 0.03 -0.07 -0.18 0.02 -0.04 -0.09 0.00 -0.10 -0.09 5 6 -0.02 0.01 -0.17 -0.03 0.03 -0.07 -0.02 0.03 -0.02 6 1 0.09 0.12 -0.19 0.36 -0.12 -0.11 0.05 -0.40 -0.01 7 6 -0.03 -0.04 0.21 -0.09 -0.01 0.01 0.01 0.04 -0.01 8 1 0.00 0.00 0.21 0.66 0.03 0.00 -0.11 -0.39 -0.07 9 6 0.03 0.00 -0.17 -0.03 0.01 0.07 0.00 -0.06 -0.06 10 1 0.06 -0.13 0.18 -0.07 0.07 -0.07 0.18 -0.13 0.10 11 1 0.27 0.33 -0.15 0.43 -0.15 0.04 -0.36 0.14 -0.02 12 6 -0.02 0.01 0.10 0.01 -0.01 -0.07 0.00 0.04 0.06 13 1 -0.08 0.14 -0.21 0.05 -0.10 0.15 -0.16 0.11 -0.12 14 1 0.35 -0.21 0.05 -0.16 0.11 -0.05 0.10 -0.16 0.04 15 1 -0.13 0.00 -0.21 0.10 0.00 0.15 -0.02 -0.06 -0.13 16 8 -0.02 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.00 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 0.01 0.02 19 8 0.00 -0.05 -0.03 0.02 0.02 -0.02 0.14 0.28 -0.23 20 8 0.01 0.05 -0.02 -0.01 -0.02 0.02 -0.13 -0.26 0.24 31 32 33 A A A Frequencies -- 1326.0564 1333.5092 1355.0130 Red. masses -- 1.3816 1.2134 1.2880 Frc consts -- 1.4313 1.2713 1.3933 IR Inten -- 5.1432 5.0450 5.8598 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.09 0.12 0.06 0.03 0.08 0.05 -0.13 -0.04 2 6 -0.01 0.01 -0.05 -0.02 0.03 -0.03 -0.01 0.00 0.02 3 1 0.00 -0.06 -0.04 0.03 -0.04 -0.03 0.05 -0.03 0.01 4 1 0.00 0.13 0.13 -0.04 0.03 0.08 -0.03 -0.09 -0.06 5 6 0.02 -0.08 0.02 0.01 -0.09 -0.02 0.05 0.09 0.01 6 1 -0.04 0.52 0.00 0.15 0.48 -0.07 -0.52 -0.41 0.11 7 6 0.00 -0.04 0.06 -0.03 -0.02 -0.03 -0.03 -0.09 0.02 8 1 -0.20 0.61 0.15 0.35 0.11 -0.03 0.13 0.57 0.09 9 6 0.01 0.02 0.00 -0.04 -0.02 0.01 -0.03 0.02 0.01 10 1 -0.29 0.02 0.03 0.64 -0.04 0.00 0.35 0.00 -0.01 11 1 0.29 -0.05 -0.02 -0.31 0.01 0.03 0.00 -0.04 0.01 12 6 -0.01 -0.02 -0.03 0.01 0.05 0.03 0.00 0.02 0.00 13 1 0.08 -0.05 0.05 -0.13 0.07 -0.03 0.01 0.01 0.02 14 1 -0.04 0.08 -0.02 0.04 -0.14 0.02 0.04 -0.06 0.00 15 1 -0.01 0.04 0.05 0.07 -0.10 -0.04 0.06 -0.06 0.02 16 8 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.01 -0.03 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 18 1 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 19 8 0.02 0.03 -0.08 0.00 0.01 0.00 0.00 -0.01 -0.03 20 8 -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1392.2918 1404.8494 1419.8132 Red. masses -- 1.3083 1.5154 1.2561 Frc consts -- 1.4942 1.7622 1.4919 IR Inten -- 5.4516 1.8020 15.7362 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.02 -0.07 0.02 0.01 0.06 -0.20 0.44 0.29 2 6 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.14 -0.03 3 1 -0.10 0.00 0.03 0.11 0.01 -0.03 -0.02 0.54 -0.07 4 1 0.02 -0.02 0.00 0.02 0.08 -0.05 0.20 0.45 0.15 5 6 -0.08 0.04 0.02 0.08 -0.03 -0.02 0.01 0.03 0.01 6 1 0.57 -0.19 -0.05 -0.47 0.12 0.04 -0.06 -0.08 0.02 7 6 -0.02 -0.06 -0.04 -0.12 0.03 0.02 -0.01 -0.01 0.00 8 1 -0.02 0.49 0.02 0.49 -0.13 0.00 0.04 0.00 -0.01 9 6 0.10 0.01 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 10 1 -0.14 0.02 0.00 -0.41 0.03 -0.01 0.09 0.00 -0.03 11 1 -0.52 -0.01 0.03 -0.42 0.03 0.03 -0.02 0.03 0.01 12 6 -0.01 -0.02 0.03 -0.01 -0.03 0.01 -0.02 0.02 0.00 13 1 -0.02 0.05 -0.12 -0.06 0.03 -0.13 0.09 -0.01 0.05 14 1 0.02 0.07 0.03 -0.02 0.16 0.03 0.09 -0.07 -0.02 15 1 -0.10 0.07 -0.07 -0.12 0.12 -0.03 0.06 -0.09 0.04 16 8 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.05 0.07 0.06 -0.03 -0.05 -0.05 0.09 0.12 0.12 19 8 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1427.7488 1430.6559 1487.3404 Red. masses -- 1.2581 1.1174 1.0735 Frc consts -- 1.5110 1.3475 1.3991 IR Inten -- 4.6431 52.4558 3.2117 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.08 -0.07 -0.06 0.08 0.01 -0.06 0.05 -0.02 2 6 0.00 0.03 0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 3 1 0.01 -0.12 0.01 -0.06 0.06 0.00 0.09 -0.10 -0.01 4 1 -0.04 -0.08 -0.04 0.04 0.07 0.04 0.03 0.02 -0.15 5 6 0.00 -0.02 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 6 1 0.02 0.04 -0.01 0.05 -0.05 0.00 0.01 0.02 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 8 1 0.02 -0.03 -0.01 -0.02 0.02 0.00 -0.01 0.05 0.01 9 6 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 10 1 -0.14 -0.01 0.02 -0.01 0.00 -0.01 -0.04 0.21 -0.63 11 1 -0.12 -0.02 0.01 -0.04 0.01 0.00 0.03 0.66 0.08 12 6 -0.12 0.06 -0.03 -0.02 0.01 0.00 0.00 0.01 0.00 13 1 0.50 -0.04 0.21 0.07 0.00 0.03 0.01 -0.05 0.14 14 1 0.50 -0.21 -0.08 0.07 -0.04 -0.01 -0.04 -0.16 -0.01 15 1 0.27 -0.39 0.25 0.03 -0.05 0.03 -0.05 0.04 -0.06 16 8 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.03 -0.01 0.04 0.00 0.00 0.00 18 1 0.05 0.08 0.07 -0.45 -0.62 -0.60 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 40 41 42 A A A Frequencies -- 1499.2383 1504.9637 1509.3110 Red. masses -- 1.0544 1.0425 1.0445 Frc consts -- 1.3963 1.3912 1.4019 IR Inten -- 3.1518 8.8520 5.9991 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.00 0.53 -0.01 -0.04 -0.07 0.32 -0.32 0.05 2 6 -0.04 0.00 -0.02 0.01 0.00 0.00 0.02 0.01 -0.04 3 1 0.52 0.27 -0.14 -0.14 0.01 0.02 -0.41 0.31 0.03 4 1 -0.16 -0.36 -0.12 -0.01 0.03 0.12 -0.18 -0.15 0.63 5 6 -0.04 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.02 6 1 0.10 -0.05 -0.02 -0.01 0.00 0.00 -0.03 -0.04 -0.02 7 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.02 0.01 0.00 -0.03 0.00 0.00 0.04 -0.03 0.00 9 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 -0.01 0.01 10 1 -0.04 0.01 -0.02 0.08 0.01 -0.10 -0.07 0.05 -0.13 11 1 0.00 0.02 0.00 0.00 0.14 0.00 -0.01 0.12 0.02 12 6 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 0.00 0.00 13 1 -0.03 0.00 -0.03 -0.39 0.02 -0.13 0.07 -0.02 0.06 14 1 0.07 0.07 0.00 0.47 0.36 -0.02 -0.07 -0.09 0.00 15 1 0.02 0.02 0.09 0.10 0.21 0.59 -0.03 -0.02 -0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.03 -0.03 0.00 0.01 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 43 44 45 A A A Frequencies -- 1513.8581 3056.3639 3058.5453 Red. masses -- 1.0533 1.0447 1.0577 Frc consts -- 1.4222 5.7496 5.8297 IR Inten -- 7.1729 9.5366 25.9760 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 -0.01 -0.01 0.01 0.06 0.04 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.09 4 1 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.06 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.01 0.00 0.00 0.00 -0.01 0.05 0.00 0.01 -0.12 9 6 0.03 0.02 -0.02 0.00 -0.02 0.03 0.00 0.03 -0.05 10 1 -0.04 -0.04 0.13 0.01 0.15 0.06 -0.02 -0.33 -0.14 11 1 -0.09 -0.11 -0.03 -0.02 0.03 -0.42 0.03 -0.05 0.78 12 6 0.02 0.02 -0.04 -0.03 0.02 -0.03 -0.02 0.01 -0.01 13 1 -0.29 -0.24 0.58 0.00 -0.39 -0.17 0.00 -0.22 -0.09 14 1 0.11 -0.49 -0.06 0.03 -0.04 0.65 0.01 -0.02 0.27 15 1 -0.17 0.42 0.11 0.35 0.21 -0.15 0.25 0.15 -0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.1662 3070.9114 3093.4113 Red. masses -- 1.0409 1.0822 1.0858 Frc consts -- 5.7545 6.0133 6.1217 IR Inten -- 12.1106 6.5023 5.8754 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.24 -0.24 0.11 0.08 -0.08 0.05 0.03 -0.03 2 6 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 3 1 0.14 0.04 0.71 0.01 0.01 0.07 -0.01 0.00 -0.05 4 1 -0.41 0.17 -0.09 -0.13 0.05 -0.03 -0.02 0.01 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 0.00 -0.02 6 1 -0.02 -0.01 -0.18 0.11 0.05 0.93 0.03 0.01 0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.08 8 1 0.00 -0.01 0.05 0.00 0.03 -0.25 0.02 -0.10 0.91 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 10 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.28 -0.11 11 1 -0.01 0.01 -0.14 0.00 0.00 -0.02 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.02 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3113.9240 3130.0416 3142.5255 Red. masses -- 1.0970 1.1017 1.1005 Frc consts -- 6.2671 6.3595 6.4030 IR Inten -- 5.8107 32.6911 15.2399 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.04 0.03 0.03 0.03 -0.02 -0.35 -0.27 0.24 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.07 3 1 0.02 0.01 0.08 -0.01 0.00 -0.04 0.12 0.05 0.59 4 1 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.40 -0.16 0.06 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.01 0.00 0.07 0.00 0.00 -0.02 0.01 0.01 0.11 7 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.03 0.26 0.00 0.01 -0.08 0.00 -0.01 0.03 9 6 0.00 -0.06 -0.05 0.00 0.02 0.03 0.00 0.00 0.00 10 1 0.03 0.72 0.28 -0.01 -0.22 -0.08 0.00 0.02 0.01 11 1 0.01 -0.03 0.34 -0.01 0.02 -0.22 0.00 0.00 0.02 12 6 -0.01 0.02 0.03 -0.04 -0.02 0.07 -0.01 -0.03 -0.01 13 1 0.00 -0.31 -0.12 -0.01 -0.16 -0.05 0.00 0.31 0.13 14 1 -0.01 0.02 -0.26 -0.04 0.04 -0.62 0.00 -0.01 0.07 15 1 0.09 0.05 -0.03 0.55 0.33 -0.21 0.18 0.10 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3144.9678 3159.6420 3789.7750 Red. masses -- 1.1016 1.1024 1.0682 Frc consts -- 6.4198 6.4844 9.0390 IR Inten -- 19.8457 11.8956 49.8529 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.08 -0.07 0.46 0.37 -0.34 0.00 0.00 0.00 2 6 0.02 -0.01 0.03 -0.09 -0.01 0.02 0.00 0.00 0.00 3 1 -0.05 -0.02 -0.25 -0.02 0.00 0.01 0.00 0.00 0.00 4 1 -0.25 0.10 -0.04 0.64 -0.28 0.13 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.04 0.00 0.00 -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 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.01 0.26 0.10 0.00 0.11 0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.10 0.00 0.00 0.04 0.00 0.00 0.00 12 6 -0.03 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.66 0.27 0.00 0.05 0.02 0.00 0.00 0.00 14 1 0.00 -0.03 0.17 0.00 0.00 0.02 0.00 0.00 0.00 15 1 0.36 0.21 -0.15 0.02 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.79 -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 -- 851.645311409.808892099.14250 X 1.00000 -0.00076 0.00075 Y 0.00076 1.00000 0.00118 Z -0.00075 -0.00117 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10170 0.06144 0.04126 Rotational constants (GHZ): 2.11912 1.28013 0.85975 Zero-point vibrational energy 436635.3 (Joules/Mol) 104.35835 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.69 126.89 136.17 203.17 249.57 (Kelvin) 295.17 322.67 372.45 416.98 480.20 555.25 639.20 664.95 725.13 765.23 818.79 1108.96 1277.45 1302.28 1354.89 1373.20 1481.08 1507.32 1565.17 1637.72 1640.12 1682.51 1706.91 1842.98 1853.33 1907.90 1918.62 1949.56 2003.19 2021.26 2042.79 2054.21 2058.39 2139.95 2157.07 2165.30 2171.56 2178.10 4397.42 4400.56 4407.21 4418.35 4450.72 4480.24 4503.43 4521.39 4524.90 4546.01 5452.63 Zero-point correction= 0.166306 (Hartree/Particle) Thermal correction to Energy= 0.177142 Thermal correction to Enthalpy= 0.178086 Thermal correction to Gibbs Free Energy= 0.129000 Sum of electronic and zero-point Energies= -497.695240 Sum of electronic and thermal Energies= -497.684404 Sum of electronic and thermal Enthalpies= -497.683459 Sum of electronic and thermal Free Energies= -497.732545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.158 38.117 103.310 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.312 Vibrational 109.381 32.156 32.006 Vibration 1 0.594 1.982 5.397 Vibration 2 0.601 1.957 3.700 Vibration 3 0.603 1.953 3.562 Vibration 4 0.615 1.912 2.787 Vibration 5 0.627 1.875 2.398 Vibration 6 0.640 1.833 2.086 Vibration 7 0.649 1.804 1.924 Vibration 8 0.668 1.748 1.669 Vibration 9 0.686 1.693 1.475 Vibration 10 0.715 1.608 1.242 Vibration 11 0.755 1.500 1.016 Vibration 12 0.804 1.374 0.813 Vibration 13 0.820 1.334 0.760 Vibration 14 0.859 1.241 0.648 Vibration 15 0.887 1.180 0.583 Vibration 16 0.925 1.098 0.506 Q Log10(Q) Ln(Q) Total Bot 0.461633D-59 -59.335703 -136.625505 Total V=0 0.144347D+18 17.159408 39.510997 Vib (Bot) 0.658290D-73 -73.181583 -168.506822 Vib (Bot) 1 0.554551D+01 0.743941 1.712988 Vib (Bot) 2 0.233211D+01 0.367749 0.846774 Vib (Bot) 3 0.217064D+01 0.336587 0.775021 Vib (Bot) 4 0.143945D+01 0.158195 0.364258 Vib (Bot) 5 0.116046D+01 0.064631 0.148819 Vib (Bot) 6 0.969997D+00 -0.013229 -0.030462 Vib (Bot) 7 0.880412D+00 -0.055314 -0.127365 Vib (Bot) 8 0.750738D+00 -0.124512 -0.286699 Vib (Bot) 9 0.659915D+00 -0.180512 -0.415644 Vib (Bot) 10 0.558532D+00 -0.252952 -0.582443 Vib (Bot) 11 0.466556D+00 -0.331096 -0.762376 Vib (Bot) 12 0.387788D+00 -0.411405 -0.947296 Vib (Bot) 13 0.367365D+00 -0.434902 -1.001399 Vib (Bot) 14 0.324943D+00 -0.488193 -1.124105 Vib (Bot) 15 0.300177D+00 -0.522623 -1.203383 Vib (Bot) 16 0.270683D+00 -0.567538 -1.306805 Vib (V=0) 0.205839D+04 3.313528 7.629680 Vib (V=0) 1 0.606800D+01 0.783046 1.803029 Vib (V=0) 2 0.288511D+01 0.460162 1.059563 Vib (V=0) 3 0.272748D+01 0.435761 1.003378 Vib (V=0) 4 0.202381D+01 0.306170 0.704983 Vib (V=0) 5 0.176360D+01 0.246399 0.567355 Vib (V=0) 6 0.159128D+01 0.201747 0.464540 Vib (V=0) 7 0.151248D+01 0.179691 0.413754 Vib (V=0) 8 0.140200D+01 0.146749 0.337901 Vib (V=0) 9 0.132794D+01 0.123179 0.283630 Vib (V=0) 10 0.124964D+01 0.096784 0.222855 Vib (V=0) 11 0.118387D+01 0.073303 0.168787 Vib (V=0) 12 0.113276D+01 0.054136 0.124653 Vib (V=0) 13 0.112045D+01 0.049392 0.113730 Vib (V=0) 14 0.109631D+01 0.039934 0.091952 Vib (V=0) 15 0.108319D+01 0.034703 0.079907 Vib (V=0) 16 0.106857D+01 0.028802 0.066319 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.568299D+06 5.754577 13.250403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003249 0.000006441 0.000003400 2 6 0.000008112 0.000020033 0.000008837 3 1 0.000002773 -0.000006132 0.000009174 4 1 -0.000003042 0.000000884 -0.000002785 5 6 0.000042032 -0.000066302 -0.000010433 6 1 -0.000010070 0.000012112 -0.000008174 7 6 -0.000048769 0.000085689 0.000023715 8 1 0.000010465 -0.000013276 0.000010012 9 6 -0.000005399 -0.000002755 0.000005484 10 1 0.000008417 0.000007787 -0.000004951 11 1 -0.000005438 -0.000002959 -0.000007422 12 6 -0.000004398 -0.000000153 -0.000005482 13 1 -0.000000988 -0.000009016 -0.000004838 14 1 0.000000671 -0.000002257 0.000007032 15 1 -0.000000358 0.000005855 -0.000003778 16 8 -0.000003785 0.000029355 0.000007315 17 8 -0.000006609 -0.000007043 -0.000004542 18 1 0.000002218 -0.000008144 0.000001030 19 8 0.000005302 -0.000083759 0.000007245 20 8 0.000012117 0.000033641 -0.000030838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085689 RMS 0.000021996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054622 RMS 0.000010696 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 --- 0.00146 0.00182 0.00224 0.00322 0.00446 Eigenvalues --- 0.00971 0.02403 0.03433 0.03640 0.03852 Eigenvalues --- 0.04198 0.04490 0.04566 0.04578 0.04656 Eigenvalues --- 0.05222 0.05616 0.06489 0.07223 0.07343 Eigenvalues --- 0.10751 0.12331 0.12385 0.13408 0.14136 Eigenvalues --- 0.14718 0.16052 0.16818 0.17555 0.19945 Eigenvalues --- 0.20076 0.21154 0.23971 0.24989 0.28284 Eigenvalues --- 0.28893 0.30057 0.31303 0.32714 0.33217 Eigenvalues --- 0.33725 0.33909 0.34115 0.34154 0.34343 Eigenvalues --- 0.34535 0.34699 0.34943 0.35095 0.35905 Eigenvalues --- 0.36641 0.48460 0.51570 0.54255 Angle between quadratic step and forces= 70.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055416 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 0.00000 0.00000 -0.00001 -0.00001 2.05546 R2 2.06099 0.00001 0.00000 0.00002 0.00002 2.06101 R3 2.05498 0.00000 0.00000 0.00001 0.00001 2.05499 R4 2.87251 0.00002 0.00000 0.00015 0.00015 2.87266 R5 2.06409 0.00001 0.00000 0.00003 0.00003 2.06412 R6 2.89514 -0.00003 0.00000 -0.00019 -0.00019 2.89495 R7 2.68664 0.00000 0.00000 -0.00003 -0.00003 2.68662 R8 2.06175 0.00001 0.00000 0.00003 0.00003 2.06178 R9 2.87121 0.00000 0.00000 0.00000 0.00000 2.87121 R10 2.75728 0.00005 0.00000 0.00033 0.00033 2.75761 R11 2.05876 0.00001 0.00000 0.00001 0.00001 2.05876 R12 2.06511 0.00001 0.00000 0.00002 0.00002 2.06513 R13 2.87950 0.00000 0.00000 0.00000 0.00000 2.87950 R14 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R15 2.06145 0.00001 0.00000 0.00003 0.00003 2.06148 R16 2.05788 0.00000 0.00000 0.00001 0.00001 2.05789 R17 2.68533 0.00002 0.00000 0.00004 0.00004 2.68537 R18 1.82384 0.00001 0.00000 0.00002 0.00002 1.82386 R19 2.45467 -0.00005 0.00000 -0.00012 -0.00012 2.45455 A1 1.89769 0.00000 0.00000 0.00004 0.00004 1.89773 A2 1.89329 0.00000 0.00000 -0.00003 -0.00003 1.89325 A3 1.93891 0.00001 0.00000 0.00014 0.00014 1.93904 A4 1.89243 0.00001 0.00000 0.00003 0.00003 1.89247 A5 1.93891 -0.00001 0.00000 -0.00011 -0.00011 1.93880 A6 1.90151 0.00000 0.00000 -0.00006 -0.00006 1.90144 A7 1.92854 0.00000 0.00000 -0.00004 -0.00004 1.92849 A8 1.95410 -0.00001 0.00000 -0.00019 -0.00019 1.95391 A9 1.83708 -0.00001 0.00000 -0.00025 -0.00025 1.83683 A10 1.91096 0.00001 0.00000 0.00018 0.00018 1.91114 A11 1.88895 0.00000 0.00000 0.00004 0.00004 1.88899 A12 1.94233 0.00001 0.00000 0.00024 0.00024 1.94257 A13 1.90780 0.00001 0.00000 0.00021 0.00021 1.90800 A14 2.00126 -0.00001 0.00000 -0.00008 -0.00008 2.00118 A15 1.90029 0.00002 0.00000 0.00021 0.00021 1.90049 A16 1.94962 0.00001 0.00000 0.00010 0.00010 1.94972 A17 1.84781 0.00000 0.00000 -0.00014 -0.00014 1.84767 A18 1.84935 -0.00001 0.00000 -0.00031 -0.00031 1.84904 A19 1.88116 0.00001 0.00000 0.00021 0.00021 1.88136 A20 1.90256 0.00000 0.00000 -0.00014 -0.00014 1.90242 A21 1.97479 -0.00001 0.00000 -0.00001 -0.00001 1.97479 A22 1.86410 0.00000 0.00000 -0.00002 -0.00002 1.86408 A23 1.90927 0.00000 0.00000 -0.00001 -0.00001 1.90926 A24 1.92814 0.00000 0.00000 -0.00002 -0.00002 1.92812 A25 1.94581 0.00000 0.00000 0.00002 0.00002 1.94583 A26 1.93497 0.00000 0.00000 0.00000 0.00000 1.93497 A27 1.92819 -0.00001 0.00000 -0.00005 -0.00005 1.92814 A28 1.88358 0.00000 0.00000 0.00001 0.00001 1.88358 A29 1.88553 0.00000 0.00000 0.00003 0.00003 1.88556 A30 1.88364 0.00000 0.00000 0.00000 0.00000 1.88364 A31 1.91742 0.00001 0.00000 0.00002 0.00002 1.91744 A32 1.78113 0.00001 0.00000 0.00001 0.00001 1.78114 A33 1.97654 0.00000 0.00000 -0.00001 -0.00001 1.97653 D1 -0.94059 0.00000 0.00000 -0.00012 -0.00012 -0.94071 D2 1.19448 0.00000 0.00000 -0.00004 -0.00004 1.19444 D3 -2.97604 0.00000 0.00000 -0.00001 -0.00001 -2.97605 D4 -3.05546 0.00000 0.00000 -0.00019 -0.00019 -3.05565 D5 -0.92039 0.00000 0.00000 -0.00011 -0.00011 -0.92050 D6 1.19227 0.00000 0.00000 -0.00008 -0.00008 1.19219 D7 1.14409 0.00000 0.00000 -0.00012 -0.00012 1.14398 D8 -3.00402 0.00000 0.00000 -0.00005 -0.00005 -3.00407 D9 -0.89136 0.00000 0.00000 -0.00001 -0.00001 -0.89137 D10 1.19962 -0.00001 0.00000 -0.00063 -0.00063 1.19899 D11 -1.00483 -0.00001 0.00000 -0.00087 -0.00087 -1.00570 D12 -3.07263 0.00000 0.00000 -0.00057 -0.00057 -3.07320 D13 -2.93850 -0.00001 0.00000 -0.00068 -0.00068 -2.93918 D14 1.14023 -0.00001 0.00000 -0.00092 -0.00092 1.13931 D15 -0.92756 0.00000 0.00000 -0.00062 -0.00062 -0.92818 D16 -0.85100 0.00001 0.00000 -0.00035 -0.00035 -0.85136 D17 -3.05545 0.00000 0.00000 -0.00059 -0.00059 -3.05605 D18 1.15994 0.00001 0.00000 -0.00030 -0.00030 1.15964 D19 2.63151 0.00001 0.00000 0.00065 0.00065 2.63216 D20 0.56921 0.00001 0.00000 0.00080 0.00080 0.57001 D21 -1.53132 -0.00001 0.00000 0.00040 0.00040 -1.53092 D22 1.04431 0.00000 0.00000 -0.00033 -0.00033 1.04398 D23 -0.97277 0.00000 0.00000 -0.00035 -0.00035 -0.97312 D24 -3.12549 0.00000 0.00000 -0.00021 -0.00021 -3.12570 D25 -1.13835 -0.00001 0.00000 -0.00064 -0.00064 -1.13898 D26 3.12775 -0.00001 0.00000 -0.00065 -0.00065 3.12710 D27 0.97503 -0.00001 0.00000 -0.00051 -0.00051 0.97452 D28 3.14060 0.00001 0.00000 -0.00034 -0.00034 3.14026 D29 1.12351 0.00000 0.00000 -0.00035 -0.00035 1.12316 D30 -1.02921 0.00001 0.00000 -0.00022 -0.00022 -1.02942 D31 -1.65800 -0.00001 0.00000 0.00077 0.00077 -1.65723 D32 0.39139 0.00001 0.00000 0.00104 0.00104 0.39243 D33 2.46423 0.00001 0.00000 0.00094 0.00094 2.46517 D34 1.08532 0.00000 0.00000 0.00000 0.00000 1.08531 D35 -1.01363 -0.00001 0.00000 -0.00002 -0.00002 -1.01366 D36 -3.10102 0.00000 0.00000 0.00001 0.00001 -3.10101 D37 -3.10046 0.00000 0.00000 0.00024 0.00024 -3.10021 D38 1.08378 0.00000 0.00000 0.00023 0.00023 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Job cpu time: 2 days 22 hours 42 minutes 17.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:17:56 2017.