Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136845/Gau-41382.inp" -scrdir="/scratch/8136845/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 41391. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts01.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.97893 -1.30507 0.8077 1 -1.93475 -2.02209 -0.01547 1 -1.5905 -1.79262 1.70841 1 -3.02228 -1.02559 0.98271 6 -1.1582 -0.06009 0.49677 1 -1.28895 0.69893 1.28014 6 0.37742 -0.30819 0.36503 1 0.74502 -0.56915 1.37205 6 1.11097 0.90656 -0.17041 1 0.01902 1.56498 -0.74845 1 1.73872 0.68486 -1.03518 6 1.69764 1.87414 0.8284 1 2.555 1.41822 1.34881 1 2.05613 2.78607 0.33911 1 0.96693 2.16604 1.59272 8 -1.64977 0.47926 -0.73131 8 -1.11805 1.79032 -0.87442 1 2.08026 -2.14562 -1.27859 8 0.52076 -1.45174 -0.47466 8 1.91982 -1.86887 -0.35851 Add virtual bond connecting atoms O17 and H10 Dist= 2.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5232 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0986 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5611 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4285 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1033 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5167 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4259 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5093 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.166 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1017 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.097 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.422 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9741 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4645 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2451 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0678 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.15 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6803 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9116 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.734 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7943 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.6672 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.3765 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.682 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1318 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.0229 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.756 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.2257 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.0234 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5182 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.3187 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.693 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.2801 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.8928 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.5321 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.475 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.4308 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.8858 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.5102 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.42 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9227 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.8147 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.1128 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 106.1254 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.4016 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 174.1878 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -64.9952 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.3064 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -65.9991 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.818 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.1195 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.4628 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.2799 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.4186 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -68.3936 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 170.3778 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 46.9454 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 54.6621 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.5665 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 170.0011 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 171.2112 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 49.9826 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -73.4499 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.6927 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.0953 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.5253 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -127.3156 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 93.3405 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 113.6421 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -25.7019 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -7.7068 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -147.0508 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -167.5466 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -53.2761 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 69.3153 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 69.8321 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -170.7234 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -49.7964 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -68.6203 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 50.8242 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.7511 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 53.6805 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -142.8323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978933 -1.305065 0.807698 2 1 0 -1.934750 -2.022086 -0.015471 3 1 0 -1.590504 -1.792621 1.708410 4 1 0 -3.022281 -1.025588 0.982708 5 6 0 -1.158197 -0.060089 0.496774 6 1 0 -1.288950 0.698928 1.280141 7 6 0 0.377419 -0.308190 0.365030 8 1 0 0.745016 -0.569145 1.372053 9 6 0 1.110968 0.906561 -0.170407 10 1 0 0.019015 1.564979 -0.748448 11 1 0 1.738723 0.684858 -1.035179 12 6 0 1.697642 1.874135 0.828397 13 1 0 2.554998 1.418217 1.348814 14 1 0 2.056134 2.786070 0.339113 15 1 0 0.966930 2.166043 1.592715 16 8 0 -1.649771 0.479259 -0.731311 17 8 0 -1.118052 1.790323 -0.874415 18 1 0 2.080257 -2.145615 -1.278589 19 8 0 0.520758 -1.451735 -0.474662 20 8 0 1.919818 -1.868866 -0.358514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092556 0.000000 3 H 1.095386 1.772830 0.000000 4 H 1.094217 1.781037 1.779036 0.000000 5 C 1.523236 2.171373 2.157920 2.154792 0.000000 6 H 2.171467 3.082140 2.546010 2.463099 1.098575 7 C 2.596557 2.903161 2.807299 3.529043 1.561098 8 H 2.877494 3.349240 2.657947 3.814768 2.155799 9 C 3.923706 4.228165 4.255994 4.706020 2.555123 10 H 3.827602 4.149878 4.460962 4.354012 2.361621 11 H 4.601843 4.675655 4.974830 5.446527 3.360650 12 C 4.860550 5.393229 5.003142 5.541649 3.465114 13 H 5.316540 5.818487 5.255852 6.100185 4.086463 14 H 5.765303 6.258694 6.011435 6.382261 4.296208 15 H 4.619843 5.342886 4.714327 5.145136 3.266943 16 O 2.379224 2.617321 3.334245 2.661993 1.428543 17 O 3.626575 3.992398 4.442036 3.873545 2.303431 18 H 4.640705 4.210820 4.745656 5.692435 4.241334 19 O 2.813257 2.562358 3.056049 3.854692 2.387312 20 O 4.108306 3.872835 4.074353 5.189830 3.671154 6 7 8 9 10 6 H 0.000000 7 C 2.151395 0.000000 8 H 2.398640 1.103322 0.000000 9 C 2.811905 1.516709 2.165828 0.000000 10 H 2.564369 2.208404 3.094848 1.400003 0.000000 11 H 3.811523 2.190862 2.890457 1.091357 1.953004 12 C 3.241129 2.592343 2.678185 1.509303 2.323748 13 H 3.911269 2.947908 2.688156 2.157556 3.294125 14 H 4.053552 3.520398 3.747461 2.164602 2.612222 15 H 2.709082 2.824281 2.753033 2.171553 2.596318 16 O 2.055331 2.435475 3.355338 2.849365 1.990962 17 O 2.421252 2.859443 3.752963 2.499038 1.166006 18 H 5.098047 2.996209 3.360659 3.388712 4.277648 19 O 3.313567 1.425947 2.059032 2.449996 3.070386 20 O 4.424359 2.310459 2.462579 2.897001 3.944159 11 12 13 14 15 11 H 0.000000 12 C 2.211104 0.000000 13 H 2.624413 1.101705 0.000000 14 H 2.530715 1.095235 1.771830 0.000000 15 H 3.113744 1.096965 1.772200 1.772658 0.000000 16 O 3.408298 3.947600 4.784208 4.494543 3.885030 17 O 3.067419 3.291614 4.309583 3.541132 3.251930 18 H 2.861376 4.554577 4.453035 5.190285 5.298517 19 O 2.522429 3.760908 3.962300 4.580240 4.190637 20 O 2.648052 3.932960 3.758103 4.708895 4.582115 16 17 18 19 20 16 O 0.000000 17 O 1.422003 0.000000 18 H 4.593755 5.087646 0.000000 19 O 2.916471 3.654646 1.886745 0.000000 20 O 4.288897 4.783772 0.974099 1.464533 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978933 -1.305065 0.807698 2 1 0 -1.934750 -2.022086 -0.015471 3 1 0 -1.590504 -1.792621 1.708410 4 1 0 -3.022281 -1.025588 0.982708 5 6 0 -1.158197 -0.060089 0.496774 6 1 0 -1.288950 0.698928 1.280141 7 6 0 0.377419 -0.308190 0.365030 8 1 0 0.745016 -0.569145 1.372053 9 6 0 1.110968 0.906561 -0.170407 10 1 0 0.019015 1.564979 -0.748448 11 1 0 1.738723 0.684858 -1.035179 12 6 0 1.697642 1.874135 0.828397 13 1 0 2.554998 1.418217 1.348814 14 1 0 2.056133 2.786070 0.339113 15 1 0 0.966930 2.166043 1.592715 16 8 0 -1.649771 0.479259 -0.731311 17 8 0 -1.118052 1.790323 -0.874415 18 1 0 2.080257 -2.145615 -1.278589 19 8 0 0.520758 -1.451735 -0.474662 20 8 0 1.919818 -1.868866 -0.358514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6614640 1.4521376 0.9578673 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 508.2464831789 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 = 508.2349112403 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.816014565 A.U. after 19 cycles NFock= 19 Conv=0.31D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 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 0.94200729D+02 **** Warning!!: The largest beta MO coefficient is 0.93615493D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-01 9.22D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.45D-03 1.51D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-04 2.54D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.04D-06 3.42D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.24D-08 2.90D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-09 3.11D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-11 2.98D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-13 2.99D-08. 18 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-14 6.12D-09. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-14 4.51D-09. 12 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-14 7.35D-09. 4 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.79D-15 3.72D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.46D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 498 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32571 -19.32304 -19.31625 -19.30533 -10.36384 Alpha occ. eigenvalues -- -10.36106 -10.32215 -10.29912 -10.28853 -1.23424 Alpha occ. eigenvalues -- -1.22527 -1.03800 -0.99204 -0.90757 -0.85004 Alpha occ. eigenvalues -- -0.79369 -0.72059 -0.69224 -0.64533 -0.61001 Alpha occ. eigenvalues -- -0.59027 -0.56889 -0.56029 -0.53020 -0.52352 Alpha occ. eigenvalues -- -0.51575 -0.50301 -0.48587 -0.47441 -0.47033 Alpha occ. eigenvalues -- -0.45316 -0.44083 -0.43093 -0.41196 -0.35979 Alpha occ. eigenvalues -- -0.34970 -0.30392 Alpha virt. eigenvalues -- 0.02749 0.03157 0.03534 0.04297 0.05098 Alpha virt. eigenvalues -- 0.05374 0.05642 0.06290 0.06815 0.07363 Alpha virt. eigenvalues -- 0.08216 0.08456 0.10262 0.10611 0.11136 Alpha virt. eigenvalues -- 0.11153 0.11564 0.12065 0.12662 0.13052 Alpha virt. eigenvalues -- 0.13381 0.13604 0.14252 0.14504 0.14989 Alpha virt. eigenvalues -- 0.15294 0.15650 0.15783 0.16553 0.16993 Alpha virt. eigenvalues -- 0.17759 0.19368 0.19565 0.20217 0.20791 Alpha virt. eigenvalues -- 0.21650 0.21816 0.22734 0.22817 0.23243 Alpha virt. eigenvalues -- 0.23676 0.23894 0.24506 0.25056 0.25169 Alpha virt. eigenvalues -- 0.25816 0.26517 0.26896 0.27427 0.27687 Alpha virt. eigenvalues -- 0.28349 0.28904 0.29226 0.29593 0.30426 Alpha virt. eigenvalues -- 0.31316 0.31365 0.32126 0.32762 0.33116 Alpha virt. eigenvalues -- 0.33601 0.34455 0.35000 0.35754 0.36054 Alpha virt. eigenvalues -- 0.36206 0.36512 0.36859 0.37801 0.38079 Alpha virt. eigenvalues -- 0.38753 0.38986 0.39241 0.39469 0.39637 Alpha virt. eigenvalues -- 0.40361 0.41040 0.41494 0.42308 0.42450 Alpha virt. eigenvalues -- 0.42944 0.43405 0.43666 0.44834 0.44963 Alpha virt. eigenvalues -- 0.45369 0.45494 0.45691 0.46728 0.47493 Alpha virt. eigenvalues -- 0.48024 0.48272 0.48782 0.49637 0.49709 Alpha virt. eigenvalues -- 0.50429 0.51204 0.51803 0.52475 0.52809 Alpha virt. eigenvalues -- 0.54022 0.54383 0.54795 0.55540 0.56069 Alpha virt. eigenvalues -- 0.56314 0.56724 0.57409 0.57864 0.58317 Alpha virt. eigenvalues -- 0.58721 0.59775 0.60388 0.60564 0.61248 Alpha virt. eigenvalues -- 0.61813 0.62552 0.63165 0.63361 0.64183 Alpha virt. eigenvalues -- 0.64601 0.66377 0.66708 0.68099 0.69160 Alpha virt. eigenvalues -- 0.70170 0.70322 0.71642 0.71884 0.73082 Alpha virt. eigenvalues -- 0.73277 0.74359 0.75112 0.75787 0.76213 Alpha virt. eigenvalues -- 0.76823 0.77352 0.78242 0.78715 0.79303 Alpha virt. eigenvalues -- 0.80273 0.81160 0.81523 0.81725 0.82614 Alpha virt. eigenvalues -- 0.83672 0.85184 0.85436 0.85805 0.86463 Alpha virt. eigenvalues -- 0.86961 0.87649 0.88747 0.89051 0.89448 Alpha virt. eigenvalues -- 0.90610 0.90956 0.91494 0.92314 0.92590 Alpha virt. eigenvalues -- 0.93344 0.93751 0.94194 0.94585 0.95866 Alpha virt. eigenvalues -- 0.95981 0.96158 0.96886 0.97966 0.98423 Alpha virt. eigenvalues -- 0.99382 0.99660 1.00319 1.00815 1.01178 Alpha virt. eigenvalues -- 1.02729 1.02887 1.03480 1.04012 1.04715 Alpha virt. eigenvalues -- 1.05009 1.06104 1.06835 1.06929 1.09075 Alpha virt. eigenvalues -- 1.09290 1.09352 1.10017 1.10899 1.11424 Alpha virt. eigenvalues -- 1.12313 1.12989 1.13469 1.13694 1.14931 Alpha virt. eigenvalues -- 1.15655 1.16314 1.16917 1.17328 1.17544 Alpha virt. eigenvalues -- 1.18560 1.19180 1.20957 1.21300 1.22586 Alpha virt. eigenvalues -- 1.23275 1.24216 1.24720 1.25183 1.25867 Alpha virt. eigenvalues -- 1.26472 1.27460 1.28074 1.28391 1.29518 Alpha virt. eigenvalues -- 1.30804 1.31832 1.32628 1.33326 1.34970 Alpha virt. eigenvalues -- 1.35139 1.35777 1.36593 1.37775 1.38313 Alpha virt. eigenvalues -- 1.39209 1.40057 1.40427 1.40930 1.42924 Alpha virt. eigenvalues -- 1.43820 1.44217 1.44925 1.45385 1.46897 Alpha virt. eigenvalues -- 1.47148 1.48415 1.49136 1.50151 1.50761 Alpha virt. eigenvalues -- 1.51002 1.51519 1.52463 1.53035 1.53358 Alpha virt. eigenvalues -- 1.54544 1.55122 1.56069 1.56934 1.57233 Alpha virt. eigenvalues -- 1.57897 1.59079 1.59287 1.59588 1.59849 Alpha virt. eigenvalues -- 1.61127 1.61536 1.62020 1.62993 1.63926 Alpha virt. eigenvalues -- 1.65363 1.65656 1.66777 1.67885 1.68627 Alpha virt. eigenvalues -- 1.69763 1.70355 1.70835 1.71535 1.72435 Alpha virt. eigenvalues -- 1.72715 1.73139 1.73719 1.74554 1.75877 Alpha virt. eigenvalues -- 1.76566 1.78043 1.78451 1.79257 1.79930 Alpha virt. eigenvalues -- 1.80457 1.81293 1.82332 1.83891 1.84760 Alpha virt. eigenvalues -- 1.85221 1.85666 1.87224 1.87592 1.88920 Alpha virt. eigenvalues -- 1.89318 1.90167 1.91925 1.93131 1.94754 Alpha virt. eigenvalues -- 1.95540 1.95914 1.97090 1.98481 1.98830 Alpha virt. eigenvalues -- 2.00011 2.02553 2.02912 2.04586 2.07003 Alpha virt. eigenvalues -- 2.07408 2.09453 2.09778 2.09954 2.10599 Alpha virt. eigenvalues -- 2.11620 2.11947 2.12606 2.13330 2.14724 Alpha virt. eigenvalues -- 2.15825 2.17187 2.18120 2.19840 2.20643 Alpha virt. eigenvalues -- 2.21315 2.22678 2.24913 2.26576 2.27357 Alpha virt. eigenvalues -- 2.28327 2.30058 2.31275 2.32615 2.33081 Alpha virt. eigenvalues -- 2.35175 2.35332 2.36248 2.37279 2.38594 Alpha virt. eigenvalues -- 2.39715 2.40909 2.41621 2.44228 2.45191 Alpha virt. eigenvalues -- 2.46583 2.47832 2.48383 2.50962 2.54153 Alpha virt. eigenvalues -- 2.54548 2.55840 2.58271 2.58437 2.59351 Alpha virt. eigenvalues -- 2.60714 2.63665 2.64444 2.64831 2.67605 Alpha virt. eigenvalues -- 2.70587 2.71494 2.73595 2.74973 2.76712 Alpha virt. eigenvalues -- 2.77166 2.78987 2.80314 2.83991 2.85223 Alpha virt. eigenvalues -- 2.86440 2.87126 2.87878 2.89583 2.91462 Alpha virt. eigenvalues -- 2.94715 2.95494 2.98182 2.98865 2.99356 Alpha virt. eigenvalues -- 3.01514 3.03506 3.06419 3.09847 3.12237 Alpha virt. eigenvalues -- 3.13675 3.15901 3.16441 3.19551 3.21151 Alpha virt. eigenvalues -- 3.23101 3.24549 3.25119 3.26351 3.27163 Alpha virt. eigenvalues -- 3.29239 3.31533 3.33355 3.34384 3.37271 Alpha virt. eigenvalues -- 3.37969 3.38509 3.39505 3.40369 3.42402 Alpha virt. eigenvalues -- 3.43870 3.45894 3.46756 3.47222 3.48099 Alpha virt. eigenvalues -- 3.49521 3.50420 3.51992 3.52270 3.52754 Alpha virt. eigenvalues -- 3.54813 3.57371 3.58190 3.59440 3.59918 Alpha virt. eigenvalues -- 3.62752 3.63488 3.64302 3.65091 3.66245 Alpha virt. eigenvalues -- 3.67992 3.69670 3.71255 3.71969 3.73093 Alpha virt. eigenvalues -- 3.73985 3.75767 3.76138 3.78448 3.79668 Alpha virt. eigenvalues -- 3.81430 3.82635 3.83685 3.85243 3.86068 Alpha virt. eigenvalues -- 3.89535 3.90581 3.91950 3.92623 3.93517 Alpha virt. eigenvalues -- 3.94275 3.95546 3.97375 3.98415 4.00719 Alpha virt. eigenvalues -- 4.01802 4.01973 4.03970 4.04327 4.04947 Alpha virt. eigenvalues -- 4.06206 4.07893 4.09825 4.10100 4.11537 Alpha virt. eigenvalues -- 4.11857 4.12618 4.15015 4.16412 4.17759 Alpha virt. eigenvalues -- 4.18321 4.21137 4.23297 4.24019 4.24503 Alpha virt. eigenvalues -- 4.24937 4.27622 4.29668 4.31348 4.33781 Alpha virt. eigenvalues -- 4.34063 4.36253 4.36575 4.37138 4.39765 Alpha virt. eigenvalues -- 4.40271 4.41184 4.43903 4.46642 4.48057 Alpha virt. eigenvalues -- 4.49733 4.50165 4.53136 4.54021 4.54698 Alpha virt. eigenvalues -- 4.55877 4.58263 4.59750 4.60289 4.62148 Alpha virt. eigenvalues -- 4.63209 4.64972 4.65409 4.65842 4.66895 Alpha virt. eigenvalues -- 4.69384 4.72171 4.72994 4.74867 4.77563 Alpha virt. eigenvalues -- 4.80681 4.82094 4.82680 4.85061 4.87165 Alpha virt. eigenvalues -- 4.88773 4.92880 4.93608 4.94354 4.95241 Alpha virt. eigenvalues -- 4.96744 4.97588 4.98742 4.99916 5.00938 Alpha virt. eigenvalues -- 5.03984 5.05341 5.06519 5.08681 5.09639 Alpha virt. eigenvalues -- 5.11767 5.13459 5.13832 5.15615 5.15957 Alpha virt. eigenvalues -- 5.16654 5.17524 5.21243 5.23615 5.24246 Alpha virt. eigenvalues -- 5.25827 5.27883 5.28588 5.30540 5.33143 Alpha virt. eigenvalues -- 5.35219 5.36062 5.38055 5.42034 5.43316 Alpha virt. eigenvalues -- 5.45233 5.49827 5.50963 5.53352 5.54833 Alpha virt. eigenvalues -- 5.56392 5.58361 5.60422 5.62024 5.64533 Alpha virt. eigenvalues -- 5.70065 5.72746 5.76481 5.78294 5.83664 Alpha virt. eigenvalues -- 5.87278 5.88737 5.92748 5.93461 5.93611 Alpha virt. eigenvalues -- 5.97394 5.99973 6.05878 6.12402 6.15519 Alpha virt. eigenvalues -- 6.24697 6.27638 6.29730 6.32200 6.34133 Alpha virt. eigenvalues -- 6.38347 6.40552 6.44232 6.46995 6.48435 Alpha virt. eigenvalues -- 6.50160 6.52004 6.54504 6.55158 6.57288 Alpha virt. eigenvalues -- 6.61904 6.65144 6.65388 6.69606 6.70332 Alpha virt. eigenvalues -- 6.73235 6.76733 6.79282 6.81671 6.83450 Alpha virt. eigenvalues -- 6.88929 6.91348 6.92376 6.95155 6.97088 Alpha virt. eigenvalues -- 6.98513 7.00370 7.04139 7.06802 7.09453 Alpha virt. eigenvalues -- 7.10749 7.11212 7.15357 7.16904 7.21177 Alpha virt. eigenvalues -- 7.23914 7.32466 7.33578 7.38406 7.48739 Alpha virt. eigenvalues -- 7.50357 7.52987 7.59383 7.70371 7.82039 Alpha virt. eigenvalues -- 7.91352 7.92522 8.00890 8.08189 8.32643 Alpha virt. eigenvalues -- 8.41695 14.23641 14.82309 14.99790 15.44075 Alpha virt. eigenvalues -- 17.03341 17.45013 17.97947 18.33221 18.89539 Beta occ. eigenvalues -- -19.32567 -19.32300 -19.31485 -19.29579 -10.36405 Beta occ. eigenvalues -- -10.36061 -10.31409 -10.29938 -10.28854 -1.23270 Beta occ. eigenvalues -- -1.21551 -1.03649 -0.97637 -0.89482 -0.84507 Beta occ. eigenvalues -- -0.79162 -0.71001 -0.68131 -0.64341 -0.60280 Beta occ. eigenvalues -- -0.58108 -0.56398 -0.55347 -0.52435 -0.51515 Beta occ. eigenvalues -- -0.50784 -0.49189 -0.48448 -0.46779 -0.46397 Beta occ. eigenvalues -- -0.44839 -0.43140 -0.42783 -0.39349 -0.35596 Beta occ. eigenvalues -- -0.33613 Beta virt. eigenvalues -- -0.04211 0.02842 0.03264 0.03602 0.04469 Beta virt. eigenvalues -- 0.05159 0.05438 0.05761 0.06382 0.06976 Beta virt. eigenvalues -- 0.07415 0.08400 0.08503 0.10436 0.10688 Beta virt. eigenvalues -- 0.11196 0.11243 0.11745 0.12317 0.12746 Beta virt. eigenvalues -- 0.13163 0.13484 0.13854 0.14333 0.14581 Beta virt. eigenvalues -- 0.15087 0.15396 0.15708 0.15912 0.16670 Beta virt. eigenvalues -- 0.17071 0.17848 0.19467 0.19757 0.20424 Beta virt. eigenvalues -- 0.20918 0.21832 0.21947 0.22901 0.23042 Beta virt. eigenvalues -- 0.23334 0.23814 0.24011 0.24688 0.25196 Beta virt. eigenvalues -- 0.25317 0.26017 0.26724 0.27046 0.27639 Beta virt. eigenvalues -- 0.27947 0.28597 0.29044 0.29362 0.29754 Beta virt. eigenvalues -- 0.30552 0.31476 0.31568 0.32203 0.32949 Beta virt. eigenvalues -- 0.33178 0.33649 0.34615 0.35076 0.35916 Beta virt. eigenvalues -- 0.36110 0.36275 0.36851 0.37013 0.37971 Beta virt. eigenvalues -- 0.38226 0.38816 0.39268 0.39377 0.39584 Beta virt. eigenvalues -- 0.39906 0.40720 0.41446 0.41738 0.42489 Beta virt. eigenvalues -- 0.42637 0.43014 0.43508 0.43870 0.44917 Beta virt. eigenvalues -- 0.45064 0.45467 0.45566 0.45997 0.46811 Beta virt. eigenvalues -- 0.47603 0.48173 0.48376 0.48939 0.49732 Beta virt. eigenvalues -- 0.49844 0.50508 0.51334 0.51906 0.52613 Beta virt. eigenvalues -- 0.53127 0.54162 0.54464 0.55084 0.55747 Beta virt. eigenvalues -- 0.56189 0.56409 0.56797 0.57579 0.57946 Beta virt. eigenvalues -- 0.58521 0.58865 0.59856 0.60452 0.60619 Beta virt. eigenvalues -- 0.61432 0.62010 0.62567 0.63299 0.63483 Beta virt. eigenvalues -- 0.64243 0.64739 0.66577 0.66845 0.68277 Beta virt. eigenvalues -- 0.69304 0.70258 0.70391 0.71727 0.72045 Beta virt. eigenvalues -- 0.73141 0.73372 0.74406 0.75194 0.75875 Beta virt. eigenvalues -- 0.76322 0.76877 0.77436 0.78278 0.78789 Beta virt. eigenvalues -- 0.79397 0.80403 0.81260 0.81594 0.81845 Beta virt. eigenvalues -- 0.82660 0.83766 0.85266 0.85503 0.85948 Beta virt. eigenvalues -- 0.86537 0.87251 0.87755 0.88830 0.89137 Beta virt. eigenvalues -- 0.89555 0.90685 0.91023 0.91559 0.92414 Beta virt. eigenvalues -- 0.92638 0.93464 0.93795 0.94275 0.94719 Beta virt. eigenvalues -- 0.95975 0.96071 0.96284 0.96996 0.98029 Beta virt. eigenvalues -- 0.98563 0.99542 0.99716 1.00449 1.00917 Beta virt. eigenvalues -- 1.01320 1.02851 1.02984 1.03536 1.04058 Beta virt. eigenvalues -- 1.04815 1.05108 1.06229 1.06990 1.07011 Beta virt. eigenvalues -- 1.09153 1.09327 1.09576 1.10101 1.11026 Beta virt. eigenvalues -- 1.11553 1.12382 1.13058 1.13540 1.13761 Beta virt. eigenvalues -- 1.15006 1.15772 1.16367 1.16988 1.17413 Beta virt. eigenvalues -- 1.17651 1.18671 1.19243 1.21046 1.21365 Beta virt. eigenvalues -- 1.22738 1.23291 1.24289 1.24807 1.25225 Beta virt. eigenvalues -- 1.25897 1.26525 1.27523 1.28145 1.28543 Beta virt. eigenvalues -- 1.29586 1.30883 1.31921 1.32712 1.33395 Beta virt. eigenvalues -- 1.35039 1.35259 1.35893 1.36656 1.37809 Beta virt. eigenvalues -- 1.38442 1.39332 1.40188 1.40500 1.40984 Beta virt. eigenvalues -- 1.43066 1.43963 1.44344 1.44971 1.45447 Beta virt. eigenvalues -- 1.47020 1.47273 1.48669 1.49173 1.50325 Beta virt. eigenvalues -- 1.50897 1.51146 1.51636 1.52529 1.53080 Beta virt. eigenvalues -- 1.53534 1.54695 1.55175 1.56171 1.57070 Beta virt. eigenvalues -- 1.57358 1.58062 1.59210 1.59538 1.59729 Beta virt. eigenvalues -- 1.60063 1.61254 1.61699 1.62094 1.63099 Beta virt. eigenvalues -- 1.64064 1.65641 1.65942 1.66873 1.68010 Beta virt. eigenvalues -- 1.68718 1.69914 1.70508 1.70913 1.71619 Beta virt. eigenvalues -- 1.72620 1.72979 1.73268 1.74037 1.74979 Beta virt. eigenvalues -- 1.75947 1.76673 1.78162 1.78580 1.79401 Beta virt. eigenvalues -- 1.80111 1.80709 1.81367 1.82480 1.84049 Beta virt. eigenvalues -- 1.84949 1.85355 1.85868 1.87333 1.87745 Beta virt. eigenvalues -- 1.89019 1.89441 1.90355 1.92107 1.93348 Beta virt. eigenvalues -- 1.94932 1.95764 1.96250 1.97356 1.98543 Beta virt. eigenvalues -- 1.99064 2.00184 2.02777 2.03025 2.04854 Beta virt. eigenvalues -- 2.07233 2.07531 2.09596 2.09890 2.10374 Beta virt. eigenvalues -- 2.10737 2.11864 2.12140 2.12706 2.13437 Beta virt. eigenvalues -- 2.14827 2.16239 2.17379 2.18263 2.20184 Beta virt. eigenvalues -- 2.20804 2.21607 2.23018 2.25234 2.26724 Beta virt. eigenvalues -- 2.27564 2.28465 2.30384 2.31560 2.32804 Beta virt. eigenvalues -- 2.33300 2.35421 2.35604 2.36401 2.37411 Beta virt. eigenvalues -- 2.38932 2.40014 2.41037 2.41881 2.44448 Beta virt. eigenvalues -- 2.45392 2.46858 2.47964 2.48642 2.51174 Beta virt. eigenvalues -- 2.54315 2.54880 2.56213 2.58575 2.58944 Beta virt. eigenvalues -- 2.59783 2.61074 2.63864 2.64585 2.64998 Beta virt. eigenvalues -- 2.67718 2.70761 2.71626 2.73739 2.75211 Beta virt. eigenvalues -- 2.76829 2.77342 2.79247 2.80470 2.84336 Beta virt. eigenvalues -- 2.85449 2.86852 2.87326 2.88302 2.89735 Beta virt. eigenvalues -- 2.91623 2.94989 2.95678 2.98528 2.99214 Beta virt. eigenvalues -- 2.99761 3.01825 3.03815 3.06679 3.10154 Beta virt. eigenvalues -- 3.12331 3.13875 3.16025 3.16593 3.19952 Beta virt. eigenvalues -- 3.21384 3.23322 3.24741 3.25461 3.26622 Beta virt. eigenvalues -- 3.27543 3.29499 3.31852 3.33592 3.34824 Beta virt. eigenvalues -- 3.37473 3.38485 3.38823 3.39854 3.40872 Beta virt. eigenvalues -- 3.42787 3.44102 3.46204 3.47057 3.47709 Beta virt. eigenvalues -- 3.48244 3.49739 3.50885 3.52109 3.52713 Beta virt. eigenvalues -- 3.53063 3.54981 3.57615 3.58522 3.59811 Beta virt. eigenvalues -- 3.60314 3.63010 3.63798 3.64657 3.65334 Beta virt. eigenvalues -- 3.66653 3.68299 3.69991 3.71525 3.72161 Beta virt. eigenvalues -- 3.73392 3.74335 3.75975 3.77022 3.78745 Beta virt. eigenvalues -- 3.80085 3.82038 3.82856 3.83904 3.85678 Beta virt. eigenvalues -- 3.86339 3.89912 3.90835 3.92106 3.93225 Beta virt. eigenvalues -- 3.93924 3.94519 3.95818 3.97617 3.98565 Beta virt. eigenvalues -- 4.00998 4.02123 4.02173 4.04241 4.04742 Beta virt. eigenvalues -- 4.05286 4.06558 4.08276 4.10093 4.10244 Beta virt. eigenvalues -- 4.11916 4.12495 4.12956 4.15420 4.16705 Beta virt. eigenvalues -- 4.18027 4.18875 4.21334 4.23758 4.24267 Beta virt. eigenvalues -- 4.24957 4.25399 4.27971 4.29941 4.31674 Beta virt. eigenvalues -- 4.34157 4.34520 4.36496 4.36828 4.37575 Beta virt. eigenvalues -- 4.39923 4.40607 4.41437 4.44026 4.46887 Beta virt. eigenvalues -- 4.48267 4.49920 4.50396 4.53364 4.54241 Beta virt. eigenvalues -- 4.55071 4.56018 4.58555 4.59878 4.60547 Beta virt. eigenvalues -- 4.62378 4.63443 4.65402 4.65761 4.66075 Beta virt. eigenvalues -- 4.67107 4.69586 4.72455 4.73262 4.75207 Beta virt. eigenvalues -- 4.77741 4.80840 4.82380 4.82945 4.85527 Beta virt. eigenvalues -- 4.87403 4.89028 4.93172 4.93980 4.94536 Beta virt. eigenvalues -- 4.95578 4.96970 4.97733 4.99032 5.00133 Beta virt. eigenvalues -- 5.01139 5.04303 5.05545 5.06780 5.08758 Beta virt. eigenvalues -- 5.09749 5.11927 5.13910 5.14040 5.16008 Beta virt. eigenvalues -- 5.16164 5.16981 5.17841 5.21597 5.23871 Beta virt. eigenvalues -- 5.24493 5.26086 5.28056 5.28824 5.30735 Beta virt. eigenvalues -- 5.33522 5.35452 5.36150 5.38539 5.42155 Beta virt. eigenvalues -- 5.43786 5.45811 5.50118 5.51328 5.53582 Beta virt. eigenvalues -- 5.55033 5.56756 5.58570 5.60764 5.62332 Beta virt. eigenvalues -- 5.64781 5.70413 5.73297 5.77140 5.78610 Beta virt. eigenvalues -- 5.84048 5.87744 5.89032 5.92925 5.93582 Beta virt. eigenvalues -- 5.93906 5.97610 6.00175 6.05990 6.12741 Beta virt. eigenvalues -- 6.15582 6.25356 6.27727 6.30132 6.32598 Beta virt. eigenvalues -- 6.34668 6.38908 6.40978 6.44464 6.47357 Beta virt. eigenvalues -- 6.48934 6.50379 6.52241 6.54584 6.55438 Beta virt. eigenvalues -- 6.57479 6.63037 6.65461 6.65578 6.70021 Beta virt. eigenvalues -- 6.71225 6.73612 6.76856 6.79689 6.81735 Beta virt. eigenvalues -- 6.83663 6.89782 6.91641 6.93134 6.95338 Beta virt. eigenvalues -- 6.97336 6.98882 7.00807 7.05516 7.07981 Beta virt. eigenvalues -- 7.09676 7.11171 7.11496 7.16097 7.17306 Beta virt. eigenvalues -- 7.22190 7.25338 7.33378 7.33661 7.39478 Beta virt. eigenvalues -- 7.49409 7.50902 7.53232 7.60933 7.70415 Beta virt. eigenvalues -- 7.83210 7.91926 7.94080 8.02353 8.08222 Beta virt. eigenvalues -- 8.32663 8.42176 14.24845 14.82348 15.00011 Beta virt. eigenvalues -- 15.44103 17.03749 17.45108 17.97973 18.34054 Beta virt. eigenvalues -- 18.89559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.193278 0.385325 0.373220 0.438964 -0.284668 -0.128191 2 H 0.385325 0.397304 -0.017053 -0.009932 -0.033128 -0.001236 3 H 0.373220 -0.017053 0.379548 -0.004576 0.013531 -0.000892 4 H 0.438964 -0.009932 -0.004576 0.433079 -0.048958 -0.039846 5 C -0.284668 -0.033128 0.013531 -0.048958 5.963599 0.373578 6 H -0.128191 -0.001236 -0.000892 -0.039846 0.373578 0.555627 7 C 0.039489 -0.018052 0.007200 -0.024972 -0.438475 -0.089708 8 H -0.001319 0.007540 -0.015126 -0.002809 0.009635 0.009887 9 C -0.033889 -0.001048 0.007840 0.002602 0.067532 -0.006272 10 H 0.008335 0.000762 0.000584 -0.001220 -0.034410 0.009460 11 H -0.002889 -0.001494 0.000444 0.000298 0.028961 0.008803 12 C -0.000155 0.000979 -0.003128 0.000238 -0.034807 -0.007952 13 H 0.001345 0.000057 0.000166 -0.000151 -0.010327 -0.001179 14 H -0.000238 0.000040 0.000009 -0.000018 -0.004427 -0.005269 15 H -0.000947 -0.000086 -0.000802 0.000867 0.015674 0.009113 16 O 0.070734 0.012787 -0.002355 0.015845 -0.177314 -0.117604 17 O -0.011285 -0.001770 0.000785 -0.002747 -0.066037 0.022408 18 H 0.001916 0.000197 0.000070 0.000076 0.000327 0.000606 19 O 0.040235 -0.012141 0.002167 0.012407 0.048625 -0.004259 20 O -0.009777 0.000289 -0.006798 -0.001202 -0.000239 0.001915 7 8 9 10 11 12 1 C 0.039489 -0.001319 -0.033889 0.008335 -0.002889 -0.000155 2 H -0.018052 0.007540 -0.001048 0.000762 -0.001494 0.000979 3 H 0.007200 -0.015126 0.007840 0.000584 0.000444 -0.003128 4 H -0.024972 -0.002809 0.002602 -0.001220 0.000298 0.000238 5 C -0.438475 0.009635 0.067532 -0.034410 0.028961 -0.034807 6 H -0.089708 0.009887 -0.006272 0.009460 0.008803 -0.007952 7 C 6.316657 0.216292 -0.152187 0.042338 -0.287781 0.097046 8 H 0.216292 0.539553 -0.145236 0.011002 -0.024137 0.039497 9 C -0.152187 -0.145236 6.497884 0.110644 0.442815 -0.104381 10 H 0.042338 0.011002 0.110644 0.422151 -0.032991 -0.018971 11 H -0.287781 -0.024137 0.442815 -0.032991 0.683673 -0.120757 12 C 0.097046 0.039497 -0.104381 -0.018971 -0.120757 5.888928 13 H 0.004142 -0.005035 -0.003029 0.001495 -0.002684 0.399639 14 H 0.020236 0.000026 -0.003160 -0.013080 -0.034027 0.443828 15 H -0.053854 -0.001782 -0.016404 -0.011584 0.017707 0.340873 16 O 0.131243 -0.000320 0.039941 0.015026 0.010875 0.006565 17 O 0.071855 -0.006824 -0.240918 0.052991 -0.031026 0.023404 18 H -0.025778 -0.002173 0.019368 -0.001377 0.009989 -0.001132 19 O -0.287422 -0.042197 0.026678 0.016902 0.059800 -0.007596 20 O -0.090491 0.013342 -0.013205 -0.010526 0.006398 -0.005580 13 14 15 16 17 18 1 C 0.001345 -0.000238 -0.000947 0.070734 -0.011285 0.001916 2 H 0.000057 0.000040 -0.000086 0.012787 -0.001770 0.000197 3 H 0.000166 0.000009 -0.000802 -0.002355 0.000785 0.000070 4 H -0.000151 -0.000018 0.000867 0.015845 -0.002747 0.000076 5 C -0.010327 -0.004427 0.015674 -0.177314 -0.066037 0.000327 6 H -0.001179 -0.005269 0.009113 -0.117604 0.022408 0.000606 7 C 0.004142 0.020236 -0.053854 0.131243 0.071855 -0.025778 8 H -0.005035 0.000026 -0.001782 -0.000320 -0.006824 -0.002173 9 C -0.003029 -0.003160 -0.016404 0.039941 -0.240918 0.019368 10 H 0.001495 -0.013080 -0.011584 0.015026 0.052991 -0.001377 11 H -0.002684 -0.034027 0.017707 0.010875 -0.031026 0.009989 12 C 0.399639 0.443828 0.340873 0.006565 0.023404 -0.001132 13 H 0.349570 0.011682 -0.015840 0.001158 -0.001059 0.000319 14 H 0.011682 0.400275 -0.024318 0.001326 -0.003640 0.000313 15 H -0.015840 -0.024318 0.407411 -0.005134 0.021251 -0.000403 16 O 0.001158 0.001326 -0.005134 8.748130 -0.233903 0.001657 17 O -0.001059 -0.003640 0.021251 -0.233903 8.943547 -0.000250 18 H 0.000319 0.000313 -0.000403 0.001657 -0.000250 0.621270 19 O 0.000845 -0.004676 0.005932 -0.027459 0.009310 0.052860 20 O 0.001345 0.001849 0.000015 -0.004011 -0.001321 0.151962 19 20 1 C 0.040235 -0.009777 2 H -0.012141 0.000289 3 H 0.002167 -0.006798 4 H 0.012407 -0.001202 5 C 0.048625 -0.000239 6 H -0.004259 0.001915 7 C -0.287422 -0.090491 8 H -0.042197 0.013342 9 C 0.026678 -0.013205 10 H 0.016902 -0.010526 11 H 0.059800 0.006398 12 C -0.007596 -0.005580 13 H 0.000845 0.001345 14 H -0.004676 0.001849 15 H 0.005932 0.000015 16 O -0.027459 -0.004011 17 O 0.009310 -0.001321 18 H 0.052860 0.151962 19 O 8.848393 -0.172268 20 O -0.172268 8.425031 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023515 0.002720 -0.005332 0.005154 -0.045175 -0.001816 2 H 0.002720 0.000568 -0.000164 0.000301 -0.007642 0.000083 3 H -0.005332 -0.000164 0.000513 -0.000571 0.008921 -0.000153 4 H 0.005154 0.000301 -0.000571 0.001292 -0.010360 -0.000106 5 C -0.045175 -0.007642 0.008921 -0.010360 0.150108 -0.002582 6 H -0.001816 0.000083 -0.000153 -0.000106 -0.002582 0.000552 7 C 0.021022 0.004557 -0.003960 0.002970 -0.056678 0.007861 8 H -0.000542 -0.000228 0.000404 0.000209 -0.001273 -0.001057 9 C -0.015472 -0.002480 0.001307 -0.001228 0.061987 -0.004944 10 H 0.001239 0.000237 -0.000402 0.000160 -0.008105 -0.000556 11 H -0.001303 -0.000163 0.000098 -0.000104 0.003657 0.000142 12 C 0.000490 0.000090 0.000119 -0.000013 -0.004995 -0.000212 13 H -0.000090 0.000003 -0.000002 0.000000 0.000087 0.000219 14 H 0.000017 0.000002 0.000011 -0.000006 0.000188 0.000074 15 H 0.000168 -0.000006 -0.000002 -0.000009 -0.001479 -0.000204 16 O 0.004463 0.000193 -0.000376 0.002207 -0.013408 -0.002472 17 O 0.008940 0.001214 -0.000339 0.000163 -0.025472 0.003235 18 H -0.000024 0.000008 -0.000009 0.000001 -0.000024 0.000008 19 O 0.001774 0.000245 -0.000220 0.000200 -0.004687 0.000067 20 O 0.000483 0.000002 -0.000009 0.000014 -0.001625 -0.000070 7 8 9 10 11 12 1 C 0.021022 -0.000542 -0.015472 0.001239 -0.001303 0.000490 2 H 0.004557 -0.000228 -0.002480 0.000237 -0.000163 0.000090 3 H -0.003960 0.000404 0.001307 -0.000402 0.000098 0.000119 4 H 0.002970 0.000209 -0.001228 0.000160 -0.000104 -0.000013 5 C -0.056678 -0.001273 0.061987 -0.008105 0.003657 -0.004995 6 H 0.007861 -0.001057 -0.004944 -0.000556 0.000142 -0.000212 7 C 0.011854 0.013713 -0.106630 0.009573 -0.002319 0.018320 8 H 0.013713 0.016152 -0.002607 -0.001012 0.001549 0.001036 9 C -0.106630 -0.002607 0.863181 -0.023123 0.051120 -0.029472 10 H 0.009573 -0.001012 -0.023123 -0.094760 0.004059 0.001806 11 H -0.002319 0.001549 0.051120 0.004059 -0.043635 0.003538 12 C 0.018320 0.001036 -0.029472 0.001806 0.003538 -0.007941 13 H 0.001972 0.000189 -0.005088 -0.001221 0.000819 0.010928 14 H -0.000557 -0.000031 -0.006132 0.001906 0.000478 0.004544 15 H 0.002462 -0.000215 0.000346 0.002468 -0.001391 -0.001884 16 O -0.013542 0.000194 0.039714 -0.006881 0.002411 -0.000704 17 O 0.045450 0.001333 -0.159530 -0.005154 -0.010687 0.005562 18 H -0.000310 0.000041 -0.000021 -0.000061 0.000031 0.000054 19 O 0.003447 -0.000969 -0.000936 -0.000546 0.000768 -0.000970 20 O 0.003467 -0.000882 -0.002573 -0.000062 -0.000087 -0.000033 13 14 15 16 17 18 1 C -0.000090 0.000017 0.000168 0.004463 0.008940 -0.000024 2 H 0.000003 0.000002 -0.000006 0.000193 0.001214 0.000008 3 H -0.000002 0.000011 -0.000002 -0.000376 -0.000339 -0.000009 4 H 0.000000 -0.000006 -0.000009 0.002207 0.000163 0.000001 5 C 0.000087 0.000188 -0.001479 -0.013408 -0.025472 -0.000024 6 H 0.000219 0.000074 -0.000204 -0.002472 0.003235 0.000008 7 C 0.001972 -0.000557 0.002462 -0.013542 0.045450 -0.000310 8 H 0.000189 -0.000031 -0.000215 0.000194 0.001333 0.000041 9 C -0.005088 -0.006132 0.000346 0.039714 -0.159530 -0.000021 10 H -0.001221 0.001906 0.002468 -0.006881 -0.005154 -0.000061 11 H 0.000819 0.000478 -0.001391 0.002411 -0.010687 0.000031 12 C 0.010928 0.004544 -0.001884 -0.000704 0.005562 0.000054 13 H 0.011839 0.001061 0.000469 -0.000178 0.000658 0.000015 14 H 0.001061 -0.000030 0.001342 0.000063 0.000033 0.000002 15 H 0.000469 0.001342 0.001674 -0.000001 0.000413 -0.000008 16 O -0.000178 0.000063 -0.000001 0.072382 -0.034516 0.000001 17 O 0.000658 0.000033 0.000413 -0.034516 0.511134 -0.000002 18 H 0.000015 0.000002 -0.000008 0.000001 -0.000002 -0.000069 19 O -0.000001 0.000100 0.000016 0.001599 -0.000798 0.000176 20 O 0.000068 -0.000034 0.000008 0.000071 -0.000029 0.000091 19 20 1 C 0.001774 0.000483 2 H 0.000245 0.000002 3 H -0.000220 -0.000009 4 H 0.000200 0.000014 5 C -0.004687 -0.001625 6 H 0.000067 -0.000070 7 C 0.003447 0.003467 8 H -0.000969 -0.000882 9 C -0.000936 -0.002573 10 H -0.000546 -0.000062 11 H 0.000768 -0.000087 12 C -0.000970 -0.000033 13 H -0.000001 0.000068 14 H 0.000100 -0.000034 15 H 0.000016 0.000008 16 O 0.001599 0.000071 17 O -0.000798 -0.000029 18 H 0.000176 0.000091 19 O 0.003056 0.000734 20 O 0.000734 0.001449 Mulliken charges and spin densities: 1 2 1 C -1.079482 0.000231 2 H 0.290659 -0.000459 3 H 0.265165 -0.000167 4 H 0.232052 0.000271 5 C 0.611329 0.041445 6 H 0.411013 -0.001931 7 C 0.522222 -0.037331 8 H 0.400185 0.026004 9 C -0.495575 0.657420 10 H 0.432469 -0.120435 11 H 0.268023 0.008981 12 C -0.936538 0.000262 13 H 0.267542 0.021747 14 H 0.213267 0.003031 15 H 0.312311 0.004168 16 O -0.487189 0.051219 17 O -0.544771 0.341608 18 H 0.170183 -0.000103 19 O -0.566134 0.003054 20 O -0.286731 0.000984 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.291605 -0.000123 5 C 1.022341 0.039514 7 C 0.922407 -0.011327 9 C -0.227552 0.666401 12 C -0.143418 0.029208 16 O -0.487189 0.051219 17 O -0.112302 0.221173 19 O -0.566134 0.003054 20 O -0.116548 0.000881 APT charges: 1 1 C -2.345720 2 H 0.521786 3 H 0.576067 4 H 0.819345 5 C 0.202659 6 H 0.708703 7 C -0.256729 8 H 0.692578 9 C -0.462683 10 H 0.495996 11 H 0.622543 12 C -2.208438 13 H 0.676842 14 H 0.839633 15 H 0.448806 16 O -0.298319 17 O -0.607624 18 H 0.763331 19 O -0.315440 20 O -0.873336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.428522 5 C 0.911362 7 C 0.435849 9 C 0.159861 12 C -0.243157 16 O -0.298319 17 O -0.111628 19 O -0.315440 20 O -0.110006 Electronic spatial extent (au): = 1322.2679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3320 Y= -0.6963 Z= 1.5548 Tot= 2.8880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0644 YY= -56.4822 ZZ= -52.6366 XY= 4.4412 XZ= -6.9245 YZ= 4.4757 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3300 YY= -2.0878 ZZ= 1.7578 XY= 4.4412 XZ= -6.9245 YZ= 4.4757 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9221 YYY= -9.5267 ZZZ= -8.6712 XYY= 10.4621 XXY= -8.9650 XXZ= -4.7916 XZZ= 9.3171 YZZ= -10.0829 YYZ= -7.2971 XYZ= 5.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -743.8683 YYYY= -672.5123 ZZZZ= -222.5655 XXXY= -25.1561 XXXZ= -25.8656 YYYX= -15.5506 YYYZ= 24.5826 ZZZX= -11.8409 ZZZY= 11.4276 XXYY= -228.0775 XXZZ= -151.8561 YYZZ= -137.0250 XXYZ= 22.1433 YYXZ= -24.3974 ZZXY= -19.8027 N-N= 5.082349112403D+02 E-N=-2.183391964989D+03 KE= 4.946333681650D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.663 -1.812 92.904 3.906 -1.771 86.479 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00053 -0.59242 -0.21139 -0.19761 2 H(1) 0.00004 0.19569 0.06983 0.06528 3 H(1) -0.00017 -0.75224 -0.26842 -0.25092 4 H(1) 0.00028 1.23197 0.43960 0.41094 5 C(13) 0.00336 3.77204 1.34596 1.25822 6 H(1) -0.00016 -0.69862 -0.24928 -0.23303 7 C(13) -0.00116 -1.30660 -0.46623 -0.43584 8 H(1) 0.01421 63.50347 22.65962 21.18248 9 C(13) 0.07468 83.95569 29.95748 28.00460 10 H(1) -0.02402 -107.38830 -38.31881 -35.82088 11 H(1) -0.00331 -14.81165 -5.28517 -4.94064 12 C(13) -0.00975 -10.95896 -3.91043 -3.65551 13 H(1) 0.01788 79.91637 28.51615 26.65723 14 H(1) 0.00256 11.43472 4.08019 3.81421 15 H(1) 0.00378 16.89536 6.02868 5.63569 16 O(17) 0.01676 -10.16104 -3.62571 -3.38936 17 O(17) 0.03097 -18.77423 -6.69911 -6.26241 18 H(1) 0.00001 0.03338 0.01191 0.01113 19 O(17) 0.00143 -0.86655 -0.30921 -0.28905 20 O(17) -0.00110 0.66892 0.23869 0.22313 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000319 0.001938 -0.001619 2 Atom -0.000483 0.002845 -0.002362 3 Atom -0.000359 0.000926 -0.000567 4 Atom 0.000904 0.000112 -0.001016 5 Atom 0.044810 -0.019149 -0.025661 6 Atom -0.000263 -0.004912 0.005175 7 Atom -0.000640 0.008106 -0.007466 8 Atom -0.005983 0.001833 0.004150 9 Atom 0.262781 -0.060113 -0.202668 10 Atom 0.159859 -0.073569 -0.086290 11 Atom 0.002689 -0.034257 0.031568 12 Atom 0.006289 -0.009700 0.003411 13 Atom 0.002194 -0.003196 0.001002 14 Atom 0.000273 0.006157 -0.006430 15 Atom -0.006524 -0.002172 0.008696 16 Atom 0.307838 -0.186391 -0.121447 17 Atom 1.380048 -0.571107 -0.808941 18 Atom -0.001540 0.002920 -0.001380 19 Atom -0.000636 0.014634 -0.013998 20 Atom 0.002201 0.004937 -0.007138 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003418 -0.001679 -0.003328 2 Atom 0.002460 -0.000030 -0.000642 3 Atom 0.001739 -0.001102 -0.002309 4 Atom 0.002249 -0.001484 -0.001720 5 Atom -0.010516 0.005849 -0.008747 6 Atom 0.000513 -0.005300 -0.002151 7 Atom -0.009326 0.009788 -0.015613 8 Atom 0.001144 -0.000378 -0.007069 9 Atom -0.454241 0.338264 -0.239976 10 Atom -0.093554 0.078029 -0.033583 11 Atom -0.024552 -0.027954 0.002542 12 Atom 0.002690 0.018947 0.005960 13 Atom 0.000651 0.008193 0.002309 14 Atom 0.008572 0.003317 0.004259 15 Atom -0.000361 0.001243 0.008377 16 Atom -0.109815 -0.086569 0.003548 17 Atom -0.705686 0.174081 -0.047787 18 Atom -0.001977 -0.000738 0.002216 19 Atom 0.010305 0.000472 0.008645 20 Atom 0.008984 -0.002764 0.000045 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -0.494 -0.176 -0.165 -0.2096 0.5894 0.7802 1 C(13) Bbb -0.0025 -0.332 -0.119 -0.111 0.8367 -0.3048 0.4550 Bcc 0.0062 0.826 0.295 0.276 0.5060 0.7481 -0.4293 Baa -0.0025 -1.342 -0.479 -0.448 -0.2727 0.2368 0.9325 2 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.8431 -0.4081 0.3502 Bcc 0.0042 2.242 0.800 0.748 0.4635 0.8817 -0.0883 Baa -0.0023 -1.208 -0.431 -0.403 -0.1257 0.6258 0.7698 3 H(1) Bbb -0.0014 -0.744 -0.265 -0.248 0.8813 -0.2859 0.3763 Bcc 0.0037 1.951 0.696 0.651 0.4556 0.7257 -0.5155 Baa -0.0023 -1.213 -0.433 -0.405 -0.0990 0.6417 0.7605 4 H(1) Bbb -0.0016 -0.832 -0.297 -0.278 0.7294 -0.4731 0.4941 Bcc 0.0038 2.045 0.730 0.682 0.6769 0.6037 -0.4212 Baa -0.0318 -4.262 -1.521 -1.422 0.0174 0.5796 0.8147 5 C(13) Bbb -0.0154 -2.073 -0.740 -0.691 0.1946 0.7973 -0.5714 Bcc 0.0472 6.335 2.260 2.113 0.9807 -0.1685 0.0989 Baa -0.0055 -2.918 -1.041 -0.973 0.2033 0.9351 0.2903 6 H(1) Bbb -0.0033 -1.745 -0.623 -0.582 0.8371 -0.3198 0.4439 Bcc 0.0087 4.662 1.664 1.555 -0.5079 -0.1527 0.8478 Baa -0.0181 -2.422 -0.864 -0.808 -0.2599 0.4249 0.8671 7 C(13) Bbb -0.0066 -0.881 -0.314 -0.294 0.8471 0.5314 -0.0065 Bcc 0.0246 3.303 1.179 1.102 -0.4636 0.7328 -0.4981 Baa -0.0062 -3.328 -1.188 -1.110 0.9552 -0.2598 -0.1420 8 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 0.2892 0.7158 0.6357 Bcc 0.0102 5.453 1.946 1.819 -0.0635 -0.6482 0.7588 Baa -0.3818 -51.234 -18.282 -17.090 0.1310 0.7050 0.6971 9 C(13) Bbb -0.3800 -50.988 -18.194 -17.008 0.6480 0.4713 -0.5984 Bcc 0.7618 102.222 36.475 34.097 0.7503 -0.5300 0.3951 Baa -0.1141 -60.885 -21.725 -20.309 -0.0072 0.6280 0.7782 10 H(1) Bbb -0.1023 -54.607 -19.485 -18.215 0.4213 0.7077 -0.5672 Bcc 0.2165 115.492 41.210 38.524 0.9069 -0.3238 0.2697 Baa -0.0480 -25.624 -9.143 -8.547 0.4953 0.8562 0.1466 11 H(1) Bbb -0.0034 -1.795 -0.641 -0.599 0.6663 -0.4828 0.5683 Bcc 0.0514 27.419 9.784 9.146 -0.5574 0.1838 0.8096 Baa -0.0155 -2.078 -0.741 -0.693 -0.5489 -0.4624 0.6963 12 C(13) Bbb -0.0094 -1.265 -0.451 -0.422 -0.4334 0.8698 0.2359 Bcc 0.0249 3.342 1.193 1.115 0.7148 0.1723 0.6778 Baa -0.0070 -3.761 -1.342 -1.254 -0.6139 -0.3269 0.7185 13 H(1) Bbb -0.0031 -1.644 -0.587 -0.548 -0.3327 0.9326 0.1401 Bcc 0.0101 5.405 1.929 1.803 0.7159 0.1531 0.6812 Baa -0.0079 -4.213 -1.503 -1.405 -0.2349 -0.1479 0.9607 14 H(1) Bbb -0.0058 -3.108 -1.109 -1.037 0.7918 -0.6023 0.1009 Bcc 0.0137 7.321 2.612 2.442 0.5637 0.7844 0.2586 Baa -0.0076 -4.032 -1.439 -1.345 0.6755 0.6331 -0.3779 15 H(1) Bbb -0.0057 -3.059 -1.091 -1.020 0.7359 -0.6112 0.2915 Bcc 0.0133 7.091 2.530 2.365 0.0465 0.4750 0.8787 Baa -0.2124 15.369 5.484 5.127 0.2322 0.9552 0.1837 16 O(17) Bbb -0.1343 9.720 3.468 3.242 0.1349 -0.2187 0.9664 Bcc 0.3467 -25.090 -8.953 -8.369 0.9633 -0.1996 -0.1796 Baa -0.8249 59.691 21.299 19.911 -0.1611 -0.2691 0.9496 17 O(17) Bbb -0.7970 57.668 20.578 19.236 0.2716 0.9129 0.3047 Bcc 1.6219 -117.360 -41.877 -39.147 0.9488 -0.3069 0.0740 Baa -0.0024 -1.271 -0.453 -0.424 -0.5653 -0.4887 0.6645 18 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.7579 0.0103 0.6523 Bcc 0.0046 2.446 0.873 0.816 -0.3256 0.8724 0.3645 Baa -0.0168 1.216 0.434 0.406 0.1723 -0.3132 0.9339 19 O(17) Bbb -0.0048 0.348 0.124 0.116 0.8939 -0.3486 -0.2818 Bcc 0.0216 -1.564 -0.558 -0.522 0.4138 0.8834 0.2199 Baa -0.0087 0.630 0.225 0.210 0.4648 -0.3089 0.8298 20 O(17) Bbb -0.0041 0.298 0.106 0.099 0.5936 -0.5866 -0.5509 Bcc 0.0128 -0.927 -0.331 -0.309 0.6569 0.7486 -0.0893 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001167987 0.000911570 0.000189258 2 1 0.000214134 0.002737975 0.002444155 3 1 -0.000995337 0.001980647 -0.003252269 4 1 0.004015924 -0.000595131 -0.000708343 5 6 -0.000317204 0.002901661 -0.006128278 6 1 0.000719042 -0.002298612 -0.002007019 7 6 -0.001543252 -0.004069485 -0.002880777 8 1 -0.000884949 0.001558688 -0.003114108 9 6 0.002308852 -0.002946655 0.003280835 10 1 -0.012287031 0.002152581 -0.001120534 11 1 -0.002626818 0.000800990 0.002751693 12 6 -0.000241299 -0.000125353 -0.000055172 13 1 -0.003692225 0.001091918 -0.002508442 14 1 -0.001644200 -0.003691448 0.001462487 15 1 0.001910928 -0.001536400 -0.003101825 16 8 0.008865276 0.009739127 0.006234657 17 8 0.006704711 -0.016752364 0.003540389 18 1 -0.002098951 0.003864246 0.011003002 19 8 0.014735802 0.002262148 0.005713379 20 8 -0.014311392 0.002013896 -0.011743086 ------------------------------------------------------------------- Cartesian Forces: Max 0.016752364 RMS 0.005305421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017407682 RMS 0.004043997 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21026 0.00103 0.00172 0.00218 0.00233 Eigenvalues --- 0.00921 0.01150 0.02354 0.02951 0.03809 Eigenvalues --- 0.04361 0.04385 0.04531 0.05464 0.05575 Eigenvalues --- 0.05638 0.06249 0.06389 0.07392 0.09652 Eigenvalues --- 0.11067 0.11865 0.12353 0.12934 0.13852 Eigenvalues --- 0.14626 0.14963 0.16120 0.17501 0.18005 Eigenvalues --- 0.18504 0.22971 0.23258 0.24220 0.25241 Eigenvalues --- 0.26540 0.28231 0.29136 0.30378 0.30735 Eigenvalues --- 0.31767 0.32807 0.32880 0.33047 0.33279 Eigenvalues --- 0.33566 0.33616 0.34073 0.34185 0.40147 Eigenvalues --- 0.47970 0.49011 0.61955 1.24458 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93294 0.15205 0.12237 0.09970 0.09280 D37 A9 D26 D21 A8 1 0.07170 -0.06662 0.06610 -0.06535 -0.05968 RFO step: Lambda0=3.820529091D-04 Lambda=-4.46827288D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05107232 RMS(Int)= 0.00330434 Iteration 2 RMS(Cart)= 0.00315051 RMS(Int)= 0.00002362 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00002259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00363 0.00000 -0.01025 -0.01025 2.05438 R2 2.06998 -0.00391 0.00000 -0.01159 -0.01159 2.05839 R3 2.06777 -0.00410 0.00000 -0.01165 -0.01165 2.05612 R4 2.87850 -0.00676 0.00000 -0.02011 -0.02011 2.85839 R5 2.07601 -0.00311 0.00000 -0.00796 -0.00796 2.06805 R6 2.95005 -0.00790 0.00000 -0.02482 -0.02482 2.92522 R7 2.69955 -0.01040 0.00000 -0.02846 -0.02846 2.67109 R8 2.08498 -0.00351 0.00000 -0.00938 -0.00938 2.07560 R9 2.86617 -0.00770 0.00000 -0.01918 -0.01918 2.84698 R10 2.69465 -0.00963 0.00000 -0.02506 -0.02506 2.66959 R11 2.06237 -0.00385 0.00000 -0.01039 -0.01039 2.05197 R12 2.85217 -0.00694 0.00000 -0.01528 -0.01528 2.83689 R13 2.20343 -0.01252 0.00000 0.02558 0.02558 2.22902 R14 2.08192 -0.00451 0.00000 -0.01429 -0.01429 2.06764 R15 2.06970 -0.00426 0.00000 -0.01258 -0.01258 2.05712 R16 2.07296 -0.00384 0.00000 -0.01082 -0.01082 2.06215 R17 2.68720 -0.01579 0.00000 -0.06772 -0.06772 2.61947 R18 1.84078 -0.01184 0.00000 -0.02439 -0.02439 1.81639 R19 2.76757 -0.01741 0.00000 -0.07253 -0.07253 2.69504 A1 1.88923 0.00049 0.00000 0.00089 0.00088 1.89012 A2 1.90359 0.00056 0.00000 0.00191 0.00191 1.90551 A3 1.93993 -0.00066 0.00000 -0.00438 -0.00438 1.93555 A4 1.89683 0.00049 0.00000 0.00192 0.00192 1.89875 A5 1.91832 -0.00041 0.00000 -0.00209 -0.00209 1.91623 A6 1.91522 -0.00042 0.00000 0.00188 0.00189 1.91711 A7 1.93373 0.00040 0.00000 0.00073 0.00069 1.93442 A8 2.00132 -0.00127 0.00000 -0.00774 -0.00774 1.99358 A9 1.87407 0.00057 0.00000 0.00775 0.00773 1.88180 A10 1.86195 0.00023 0.00000 -0.00149 -0.00149 1.86046 A11 1.88726 -0.00003 0.00000 0.00500 0.00498 1.89224 A12 1.90281 0.00013 0.00000 -0.00372 -0.00370 1.89910 A13 1.86324 0.00030 0.00000 -0.00078 -0.00088 1.86236 A14 1.95871 -0.00147 0.00000 -0.01395 -0.01398 1.94473 A15 1.85046 0.00126 0.00000 0.00817 0.00818 1.85864 A16 1.92891 0.00021 0.00000 -0.00465 -0.00473 1.92418 A17 1.89052 0.00021 0.00000 0.00750 0.00750 1.89801 A18 1.96686 -0.00040 0.00000 0.00451 0.00455 1.97142 A19 1.97711 0.00046 0.00000 0.00248 0.00240 1.97951 A20 2.05762 -0.00161 0.00000 -0.01532 -0.01538 2.04224 A21 2.01641 0.00115 0.00000 0.00055 0.00049 2.01690 A22 1.92815 -0.00092 0.00000 -0.00143 -0.00144 1.92672 A23 1.94483 -0.00027 0.00000 0.00062 0.00061 1.94545 A24 1.95278 -0.00108 0.00000 -0.01014 -0.01016 1.94262 A25 1.87641 0.00080 0.00000 0.00631 0.00631 1.88271 A26 1.87483 0.00090 0.00000 0.00393 0.00391 1.87875 A27 1.88361 0.00071 0.00000 0.00150 0.00149 1.88510 A28 1.88172 -0.00283 0.00000 0.00550 0.00550 1.88722 A29 1.74730 -0.00067 0.00000 0.00841 0.00841 1.75571 A30 1.85224 -0.00279 0.00000 0.01141 0.01141 1.86364 A31 1.73488 -0.00056 0.00000 0.02186 0.02186 1.75675 D1 3.04015 0.00027 0.00000 0.00365 0.00365 3.04380 D2 -1.13438 -0.00003 0.00000 -0.00329 -0.00329 -1.13767 D3 0.98273 -0.00026 0.00000 -0.00740 -0.00742 0.97531 D4 -1.15190 0.00019 0.00000 0.00060 0.00061 -1.15130 D5 0.95675 -0.00011 0.00000 -0.00634 -0.00633 0.95042 D6 3.07387 -0.00034 0.00000 -0.01045 -0.01046 3.06341 D7 0.93310 0.00028 0.00000 0.00284 0.00284 0.93594 D8 3.04176 -0.00002 0.00000 -0.00410 -0.00409 3.03766 D9 -1.12432 -0.00025 0.00000 -0.00821 -0.00822 -1.13254 D10 -1.19369 -0.00047 0.00000 -0.00211 -0.00210 -1.19580 D11 2.97365 -0.00004 0.00000 0.01252 0.01250 2.98616 D12 0.81935 0.00050 0.00000 0.00992 0.00994 0.82929 D13 0.95403 -0.00061 0.00000 -0.00736 -0.00735 0.94668 D14 -1.16180 -0.00019 0.00000 0.00727 0.00726 -1.15455 D15 2.96708 0.00036 0.00000 0.00468 0.00469 2.97177 D16 2.98820 -0.00046 0.00000 -0.00418 -0.00418 2.98402 D17 0.87236 -0.00003 0.00000 0.01045 0.01042 0.88278 D18 -1.28194 0.00051 0.00000 0.00786 0.00786 -1.27408 D19 2.90934 0.00063 0.00000 0.00702 0.00704 2.91637 D20 0.82197 -0.00015 0.00000 -0.00088 -0.00090 0.82107 D21 -1.19599 -0.00048 0.00000 0.00015 0.00015 -1.19584 D22 -2.22208 -0.00025 0.00000 -0.04500 -0.04496 -2.26704 D23 1.62910 -0.00075 0.00000 -0.02964 -0.02962 1.59948 D24 1.98343 0.00019 0.00000 -0.03173 -0.03176 1.95167 D25 -0.44858 -0.00031 0.00000 -0.01638 -0.01641 -0.46499 D26 -0.13451 0.00006 0.00000 -0.04117 -0.04117 -0.17568 D27 -2.56652 -0.00045 0.00000 -0.02582 -0.02582 -2.59234 D28 -2.92424 -0.00092 0.00000 -0.01051 -0.01052 -2.93476 D29 -0.92984 0.00014 0.00000 -0.00390 -0.00390 -0.93374 D30 1.20978 0.00029 0.00000 -0.00152 -0.00152 1.20826 D31 1.21880 -0.00005 0.00000 -0.01363 -0.01361 1.20519 D32 -2.97968 0.00017 0.00000 -0.00624 -0.00624 -2.98592 D33 -0.86911 0.00015 0.00000 -0.01096 -0.01095 -0.88006 D34 -1.19765 -0.00026 0.00000 0.00151 0.00150 -1.19615 D35 0.88705 -0.00004 0.00000 0.00889 0.00887 0.89592 D36 2.99762 -0.00006 0.00000 0.00418 0.00416 3.00179 D37 0.93690 -0.00043 0.00000 -0.00809 -0.00809 0.92881 D38 -2.49289 0.00084 0.00000 0.19307 0.19307 -2.29983 Item Value Threshold Converged? Maximum Force 0.017408 0.000450 NO RMS Force 0.004044 0.000300 NO Maximum Displacement 0.291604 0.001800 NO RMS Displacement 0.050783 0.001200 NO Predicted change in Energy=-2.177990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961606 -1.277963 0.823856 2 1 0 -1.929004 -1.997059 0.009185 3 1 0 -1.566674 -1.757040 1.718832 4 1 0 -2.995256 -0.991633 1.006709 5 6 0 -1.139760 -0.051626 0.494303 6 1 0 -1.252496 0.712374 1.269692 7 6 0 0.378220 -0.322262 0.357641 8 1 0 0.745982 -0.572484 1.361899 9 6 0 1.105961 0.882858 -0.178828 10 1 0 0.064069 1.513429 -0.754021 11 1 0 1.757352 0.655710 -1.017386 12 6 0 1.659278 1.849248 0.827941 13 1 0 2.493050 1.396432 1.372860 14 1 0 2.025704 2.756102 0.350079 15 1 0 0.902442 2.135839 1.559975 16 8 0 -1.620292 0.476054 -0.725769 17 8 0 -1.084889 1.744334 -0.887825 18 1 0 2.085315 -1.991305 -1.306937 19 8 0 0.509933 -1.459176 -0.470461 20 8 0 1.868914 -1.881459 -0.376885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087130 0.000000 3 H 1.089251 1.764026 0.000000 4 H 1.088050 1.772802 1.770258 0.000000 5 C 1.512593 2.154752 2.142466 2.142204 0.000000 6 H 2.159409 3.063914 2.529513 2.451533 1.094364 7 C 2.570118 2.872221 2.773814 3.499956 1.547961 8 H 2.849249 3.318855 2.622776 3.781363 2.140102 9 C 3.883876 4.188112 4.208699 4.662531 2.523812 10 H 3.792746 4.108327 4.412515 4.328392 2.336004 11 H 4.578199 4.656206 4.935321 5.421991 3.343469 12 C 4.784377 5.323552 4.919935 5.455937 3.399890 13 H 5.224725 5.738463 5.152227 5.996535 4.008247 14 H 5.691818 6.192614 5.928500 6.299740 4.233710 15 H 4.516490 5.244319 4.612621 5.027846 3.176673 16 O 2.365251 2.598412 3.311443 2.654451 1.413483 17 O 3.582285 3.938931 4.391628 3.837223 2.266884 18 H 4.628899 4.224567 4.748387 5.671376 4.172281 19 O 2.795818 2.543185 3.032165 3.832359 2.373490 20 O 4.059418 3.819241 4.026261 5.134810 3.627586 6 7 8 9 10 6 H 0.000000 7 C 2.135777 0.000000 8 H 2.377662 1.098359 0.000000 9 C 2.773012 1.506559 2.149754 0.000000 10 H 2.543707 2.168927 3.048467 1.346850 0.000000 11 H 3.780624 2.179250 2.862223 1.085857 1.916311 12 C 3.156906 2.564712 2.642727 1.501217 2.271578 13 H 3.808897 2.908107 2.632299 2.143714 3.230674 14 H 3.971034 3.491502 3.706879 2.152838 2.571242 15 H 2.598899 2.786158 2.720060 2.152863 2.538669 16 O 2.042789 2.409385 3.325213 2.810176 1.978388 17 O 2.397480 2.821824 3.712275 2.458585 1.179544 18 H 5.008979 2.910446 3.305987 3.239224 4.083418 19 O 3.293921 1.412684 2.049265 2.434219 3.019202 20 O 4.379770 2.278770 2.449033 2.874504 3.863284 11 12 13 14 15 11 H 0.000000 12 C 2.199859 0.000000 13 H 2.608293 1.094146 0.000000 14 H 2.520638 1.088579 1.764424 0.000000 15 H 3.092643 1.091242 1.764020 1.763603 0.000000 16 O 3.394966 3.880110 4.708601 4.432760 3.787308 17 O 3.046345 3.238103 4.246572 3.497409 3.177182 18 H 2.682925 4.414641 4.338700 5.028630 5.162527 19 O 2.515537 3.735306 3.935109 4.554055 4.147393 20 O 2.619144 3.926032 3.767721 4.696810 4.563352 16 17 18 19 20 16 O 0.000000 17 O 1.386165 0.000000 18 H 4.489670 4.917402 0.000000 19 O 2.889317 3.602794 1.861365 0.000000 20 O 4.225417 4.704507 0.961192 1.426152 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958266 -1.283371 0.811563 2 1 0 -1.912978 -2.003654 -0.001452 3 1 0 -1.567335 -1.757713 1.710807 4 1 0 -2.995675 -1.004854 0.984954 5 6 0 -1.143258 -0.051201 0.486822 6 1 0 -1.268687 0.713283 1.259780 7 6 0 0.377926 -0.310130 0.363770 8 1 0 0.738947 -0.555642 1.371630 9 6 0 1.100791 0.899710 -0.168651 10 1 0 0.058990 1.521027 -0.753990 11 1 0 1.761169 0.676185 -1.001130 12 6 0 1.637779 1.872235 0.841048 13 1 0 2.470340 1.426976 1.393986 14 1 0 2.001191 2.781082 0.364671 15 1 0 0.872418 2.154180 1.565987 16 8 0 -1.617355 0.470484 -0.738335 17 8 0 -1.090546 1.742643 -0.898134 18 1 0 2.112397 -1.968685 -1.282893 19 8 0 0.525714 -1.447462 -0.461039 20 8 0 1.887110 -1.858870 -0.354951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6916162 1.4881263 0.9864916 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3352086703 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.3234225522 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002216 0.003877 -0.001751 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.818057887 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064783 -0.000069125 0.000072332 2 1 -0.000002876 0.000003864 -0.000017964 3 1 0.000024858 -0.000015620 -0.000015312 4 1 -0.000023004 -0.000001949 0.000022446 5 6 -0.000028887 -0.000062739 0.000515130 6 1 0.000003829 0.000002381 -0.000033692 7 6 -0.000023644 0.000200736 0.000179507 8 1 0.000066865 -0.000094067 -0.000056136 9 6 0.000279569 -0.000157931 -0.000131369 10 1 0.000078296 0.000182964 -0.000247521 11 1 0.000295453 -0.000047936 0.000182026 12 6 0.000105086 0.000020736 0.000082860 13 1 0.000011945 0.000007448 0.000067251 14 1 -0.000005777 0.000029479 -0.000010539 15 1 -0.000026039 0.000014915 -0.000012608 16 8 -0.000423288 -0.000900681 -0.000207026 17 8 -0.000372508 0.001358892 -0.000348297 18 1 0.000450247 0.000255476 -0.000449120 19 8 -0.001549130 0.000228198 0.000208844 20 8 0.001203788 -0.000955042 0.000199189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549130 RMS 0.000392696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485920 RMS 0.000523404 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20874 -0.00215 0.00169 0.00204 0.00228 Eigenvalues --- 0.00917 0.01147 0.02346 0.02952 0.03807 Eigenvalues --- 0.04360 0.04385 0.04532 0.05464 0.05574 Eigenvalues --- 0.05638 0.06249 0.06389 0.07393 0.09652 Eigenvalues --- 0.11067 0.11864 0.12353 0.12933 0.13852 Eigenvalues --- 0.14625 0.14963 0.16119 0.17604 0.18012 Eigenvalues --- 0.18509 0.23073 0.23258 0.24279 0.25252 Eigenvalues --- 0.26730 0.28232 0.29192 0.30382 0.30772 Eigenvalues --- 0.31772 0.32803 0.32881 0.33047 0.33279 Eigenvalues --- 0.33572 0.33619 0.34087 0.34187 0.40409 Eigenvalues --- 0.47972 0.49059 0.61957 1.24987 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93422 -0.14787 -0.12157 -0.09851 -0.09222 D37 A9 D21 D26 A8 1 -0.07106 0.06563 0.06466 -0.06391 0.05994 RFO step: Lambda0=6.528876613D-06 Lambda=-2.44753450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05942966 RMS(Int)= 0.05530755 Iteration 2 RMS(Cart)= 0.03601915 RMS(Int)= 0.03403751 Iteration 3 RMS(Cart)= 0.03604102 RMS(Int)= 0.01306285 Iteration 4 RMS(Cart)= 0.02142688 RMS(Int)= 0.00133665 Iteration 5 RMS(Cart)= 0.00125910 RMS(Int)= 0.00001950 Iteration 6 RMS(Cart)= 0.00000290 RMS(Int)= 0.00001943 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 0.00001 0.00000 -0.00019 -0.00019 2.05419 R2 2.05839 0.00000 0.00000 -0.00007 -0.00007 2.05832 R3 2.05612 0.00002 0.00000 -0.00004 -0.00004 2.05607 R4 2.85839 0.00012 0.00000 0.00097 0.00097 2.85936 R5 2.06805 -0.00002 0.00000 -0.00051 -0.00051 2.06754 R6 2.92522 0.00086 0.00000 0.00163 0.00163 2.92685 R7 2.67109 0.00118 0.00000 0.00563 0.00563 2.67673 R8 2.07560 -0.00001 0.00000 -0.00157 -0.00157 2.07403 R9 2.84698 0.00015 0.00000 -0.00062 -0.00062 2.84636 R10 2.66959 0.00041 0.00000 0.00997 0.00997 2.67956 R11 2.05197 0.00005 0.00000 0.00094 0.00094 2.05291 R12 2.83689 0.00016 0.00000 0.00336 0.00336 2.84025 R13 2.22902 0.00001 0.00000 0.01047 0.01047 2.23949 R14 2.06764 0.00004 0.00000 -0.00017 -0.00017 2.06747 R15 2.05712 0.00003 0.00000 0.00001 0.00001 2.05712 R16 2.06215 0.00001 0.00000 -0.00026 -0.00026 2.06188 R17 2.61947 0.00137 0.00000 0.01047 0.01047 2.62994 R18 1.81639 0.00051 0.00000 0.00414 0.00414 1.82053 R19 2.69504 0.00177 0.00000 0.00201 0.00201 2.69704 A1 1.89012 0.00000 0.00000 -0.00076 -0.00076 1.88936 A2 1.90551 0.00000 0.00000 0.00154 0.00154 1.90705 A3 1.93555 -0.00002 0.00000 -0.00151 -0.00152 1.93403 A4 1.89875 0.00000 0.00000 0.00038 0.00038 1.89913 A5 1.91623 -0.00001 0.00000 -0.00116 -0.00116 1.91506 A6 1.91711 0.00003 0.00000 0.00152 0.00152 1.91863 A7 1.93442 0.00026 0.00000 0.00134 0.00134 1.93576 A8 1.99358 -0.00093 0.00000 -0.00179 -0.00180 1.99178 A9 1.88180 -0.00067 0.00000 -0.00195 -0.00196 1.87984 A10 1.86046 0.00012 0.00000 0.00281 0.00281 1.86327 A11 1.89224 -0.00015 0.00000 0.00301 0.00301 1.89525 A12 1.89910 0.00143 0.00000 -0.00320 -0.00320 1.89590 A13 1.86236 -0.00032 0.00000 0.00247 0.00247 1.86483 A14 1.94473 0.00116 0.00000 -0.00433 -0.00432 1.94041 A15 1.85864 -0.00043 0.00000 -0.00606 -0.00604 1.85260 A16 1.92418 -0.00039 0.00000 -0.00247 -0.00248 1.92170 A17 1.89801 0.00020 0.00000 0.00125 0.00125 1.89926 A18 1.97142 -0.00024 0.00000 0.00885 0.00884 1.98025 A19 1.97951 0.00006 0.00000 0.00894 0.00884 1.98836 A20 2.04224 -0.00008 0.00000 -0.00733 -0.00737 2.03487 A21 2.01690 -0.00006 0.00000 -0.01226 -0.01225 2.00465 A22 1.92672 0.00008 0.00000 0.00261 0.00261 1.92933 A23 1.94545 -0.00001 0.00000 -0.00058 -0.00058 1.94486 A24 1.94262 -0.00004 0.00000 -0.00245 -0.00245 1.94017 A25 1.88271 0.00000 0.00000 0.00178 0.00177 1.88449 A26 1.87875 -0.00002 0.00000 0.00026 0.00027 1.87901 A27 1.88510 -0.00001 0.00000 -0.00155 -0.00155 1.88354 A28 1.88722 0.00249 0.00000 0.00502 0.00502 1.89225 A29 1.75571 0.00051 0.00000 -0.00021 -0.00021 1.75550 A30 1.86364 0.00061 0.00000 0.03152 0.03152 1.89516 A31 1.75675 0.00043 0.00000 0.02420 0.02420 1.78095 D1 3.04380 -0.00005 0.00000 -0.00683 -0.00683 3.03696 D2 -1.13767 -0.00035 0.00000 -0.00343 -0.00344 -1.14111 D3 0.97531 0.00039 0.00000 -0.01006 -0.01006 0.96525 D4 -1.15130 -0.00007 0.00000 -0.00948 -0.00948 -1.16077 D5 0.95042 -0.00037 0.00000 -0.00608 -0.00608 0.94434 D6 3.06341 0.00037 0.00000 -0.01271 -0.01271 3.05070 D7 0.93594 -0.00006 0.00000 -0.00878 -0.00878 0.92716 D8 3.03766 -0.00036 0.00000 -0.00539 -0.00539 3.03227 D9 -1.13254 0.00038 0.00000 -0.01201 -0.01201 -1.14455 D10 -1.19580 0.00006 0.00000 0.02912 0.02912 -1.16668 D11 2.98616 0.00006 0.00000 0.03308 0.03309 3.01924 D12 0.82929 -0.00007 0.00000 0.02883 0.02883 0.85812 D13 0.94668 -0.00012 0.00000 0.03171 0.03171 0.97839 D14 -1.15455 -0.00012 0.00000 0.03567 0.03568 -1.11887 D15 2.97177 -0.00024 0.00000 0.03143 0.03142 3.00319 D16 2.98402 0.00049 0.00000 0.03511 0.03510 3.01912 D17 0.88278 0.00049 0.00000 0.03907 0.03907 0.92186 D18 -1.27408 0.00037 0.00000 0.03482 0.03481 -1.23927 D19 2.91637 -0.00035 0.00000 0.00397 0.00397 2.92034 D20 0.82107 -0.00020 0.00000 0.00179 0.00179 0.82286 D21 -1.19584 -0.00102 0.00000 -0.00144 -0.00144 -1.19728 D22 -2.26704 -0.00019 0.00000 -0.08901 -0.08904 -2.35608 D23 1.59948 -0.00006 0.00000 -0.07085 -0.07081 1.52867 D24 1.95167 -0.00028 0.00000 -0.08777 -0.08781 1.86386 D25 -0.46499 -0.00015 0.00000 -0.06961 -0.06958 -0.53457 D26 -0.17568 -0.00009 0.00000 -0.09376 -0.09380 -0.26948 D27 -2.59234 0.00004 0.00000 -0.07560 -0.07557 -2.66791 D28 -2.93476 0.00049 0.00000 0.00806 0.00805 -2.92670 D29 -0.93374 0.00000 0.00000 0.00845 0.00844 -0.92530 D30 1.20826 -0.00051 0.00000 0.01217 0.01219 1.22045 D31 1.20519 -0.00007 0.00000 -0.01517 -0.01512 1.19007 D32 -2.98592 -0.00003 0.00000 -0.01157 -0.01152 -2.99745 D33 -0.88006 -0.00007 0.00000 -0.01563 -0.01558 -0.89564 D34 -1.19615 0.00001 0.00000 -0.00533 -0.00538 -1.20153 D35 0.89592 0.00006 0.00000 -0.00173 -0.00178 0.89414 D36 3.00179 0.00001 0.00000 -0.00580 -0.00584 2.99595 D37 0.92881 0.00048 0.00000 -0.00263 -0.00263 0.92619 D38 -2.29983 0.00071 0.00000 0.71359 0.71359 -1.58624 Item Value Threshold Converged? Maximum Force 0.002486 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.868441 0.001800 NO RMS Displacement 0.117859 0.001200 NO Predicted change in Energy=-1.257803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971843 -1.252954 0.869353 2 1 0 -1.976174 -1.983997 0.064873 3 1 0 -1.563101 -1.728299 1.760062 4 1 0 -2.993331 -0.940363 1.075881 5 6 0 -1.129615 -0.051549 0.499516 6 1 0 -1.208844 0.730184 1.260871 7 6 0 0.378611 -0.362618 0.334144 8 1 0 0.758204 -0.633991 1.327541 9 6 0 1.125686 0.832650 -0.196839 10 1 0 0.089273 1.463068 -0.816795 11 1 0 1.825350 0.596541 -0.993634 12 6 0 1.635099 1.814179 0.821045 13 1 0 2.435123 1.367139 1.418602 14 1 0 2.031046 2.710169 0.346242 15 1 0 0.841932 2.119430 1.505305 16 8 0 -1.623106 0.459804 -0.725781 17 8 0 -1.062363 1.716139 -0.935614 18 1 0 2.207499 -1.531746 -1.198287 19 8 0 0.456610 -1.498307 -0.511278 20 8 0 1.790184 -2.005106 -0.470352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087029 0.000000 3 H 1.089214 1.763428 0.000000 4 H 1.088027 1.773673 1.770452 0.000000 5 C 1.513109 2.154049 2.142050 2.143741 0.000000 6 H 2.160622 3.063655 2.533540 2.451396 1.094096 7 C 2.569782 2.871653 2.769219 3.500565 1.548824 8 H 2.836584 3.300556 2.602507 3.772428 2.142131 9 C 3.883451 4.198038 4.197320 4.661512 2.520536 10 H 3.803692 4.114082 4.422144 4.342943 2.347856 11 H 4.616278 4.714997 4.946648 5.464856 3.373624 12 C 4.734941 5.295208 4.864091 5.392106 3.350816 13 H 5.156347 5.702827 5.067951 5.908480 3.945219 14 H 5.657129 6.178364 5.883603 6.253249 4.200043 15 H 4.437875 5.182150 4.544679 4.925036 3.100284 16 O 2.366349 2.592672 3.312221 2.661573 1.416463 17 O 3.591736 3.940435 4.402449 3.851202 2.277903 18 H 4.671163 4.393544 4.796654 5.707031 4.026145 19 O 2.804234 2.546819 3.048134 3.838290 2.372957 20 O 4.063667 3.804257 4.036817 5.138729 3.644483 6 7 8 9 10 6 H 0.000000 7 C 2.138469 0.000000 8 H 2.394722 1.097530 0.000000 9 C 2.754169 1.506230 2.147048 0.000000 10 H 2.557132 2.177500 3.072996 1.362323 0.000000 11 H 3.782458 2.185414 2.835641 1.086352 1.948360 12 C 3.075143 2.560133 2.649343 1.502994 2.279337 13 H 3.702578 2.897818 2.612446 2.147081 3.241792 14 H 3.905608 3.488941 3.710322 2.153995 2.584260 15 H 2.489063 2.783316 2.760424 2.152583 2.527737 16 O 2.047316 2.409707 3.329137 2.823942 1.986722 17 O 2.412076 2.830180 3.736234 2.472629 1.185086 18 H 4.778617 2.657073 3.047331 2.786321 3.687998 19 O 3.298548 1.417960 2.054083 2.445382 2.999670 20 O 4.412835 2.310307 2.485429 2.927324 3.878319 11 12 13 14 15 11 H 0.000000 12 C 2.193604 0.000000 13 H 2.604712 1.094056 0.000000 14 H 2.510976 1.088582 1.765493 0.000000 15 H 3.087231 1.091102 1.764006 1.762496 0.000000 16 O 3.461545 3.852649 4.678767 4.423370 3.715981 17 O 3.097701 3.220522 4.230431 3.492911 3.122029 18 H 2.171986 3.949753 3.911962 4.517803 4.743971 19 O 2.548431 3.759851 3.981172 4.574435 4.159699 20 O 2.653983 4.034686 3.918690 4.791519 4.670567 16 17 18 19 20 16 O 0.000000 17 O 1.391704 0.000000 18 H 4.343163 4.616248 0.000000 19 O 2.864512 3.580503 1.881146 0.000000 20 O 4.218006 4.711810 0.963385 1.427214 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.936697 -1.288573 0.839643 2 1 0 -1.888901 -2.023702 0.040310 3 1 0 -1.536063 -1.742568 1.745053 4 1 0 -2.975219 -1.015085 1.014231 5 6 0 -1.131454 -0.057185 0.486422 6 1 0 -1.263421 0.725080 1.239875 7 6 0 0.391958 -0.309859 0.367138 8 1 0 0.752511 -0.560611 1.372969 9 6 0 1.107133 0.910772 -0.149887 10 1 0 0.065580 1.496644 -0.803986 11 1 0 1.838565 0.697806 -0.924363 12 6 0 1.547785 1.917163 0.875779 13 1 0 2.346739 1.505142 1.499373 14 1 0 1.922269 2.825311 0.406695 15 1 0 0.723570 2.194926 1.534583 16 8 0 -1.608316 0.427603 -0.756135 17 8 0 -1.091061 1.703747 -0.957991 18 1 0 2.309244 -1.414988 -1.103489 19 8 0 0.538966 -1.446320 -0.468001 20 8 0 1.889508 -1.900262 -0.384850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6751656 1.4855977 0.9941872 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0191119271 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.0071060096 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.002240 0.005555 -0.008613 Ang= 1.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816974877 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300893 0.000162864 -0.000131492 2 1 -0.000037215 -0.000017290 -0.000064976 3 1 -0.000040405 0.000037241 0.000087384 4 1 0.000037366 0.000016180 -0.000068494 5 6 -0.000288757 0.000573612 -0.001120396 6 1 -0.000182255 0.000067378 -0.000079828 7 6 -0.001205988 -0.001970800 0.000855838 8 1 0.000149836 -0.000302543 0.000195096 9 6 -0.001868048 0.000350806 -0.000039476 10 1 0.000143490 -0.000665454 0.000748010 11 1 -0.000344230 0.001234549 -0.001255581 12 6 -0.000174234 0.000021841 -0.000319422 13 1 0.000036374 0.000068027 0.000003289 14 1 0.000070017 -0.000085438 0.000000178 15 1 0.000136400 -0.000048772 -0.000053356 16 8 0.001391680 0.002728464 0.000271351 17 8 0.001041344 -0.004075687 0.001281567 18 1 -0.000001809 -0.002244421 -0.001141038 19 8 0.004292216 0.000974095 -0.000929977 20 8 -0.003456676 0.003175348 0.001761324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004292216 RMS 0.001269029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008341360 RMS 0.001769196 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20837 0.00168 0.00202 0.00226 0.00551 Eigenvalues --- 0.01001 0.01150 0.02361 0.02953 0.03808 Eigenvalues --- 0.04361 0.04385 0.04532 0.05463 0.05574 Eigenvalues --- 0.05638 0.06249 0.06389 0.07393 0.09657 Eigenvalues --- 0.11067 0.11864 0.12353 0.12933 0.13852 Eigenvalues --- 0.14625 0.14963 0.16119 0.17645 0.18012 Eigenvalues --- 0.18509 0.23118 0.23263 0.24288 0.25253 Eigenvalues --- 0.26744 0.28233 0.29195 0.30383 0.30777 Eigenvalues --- 0.31772 0.32803 0.32881 0.33047 0.33279 Eigenvalues --- 0.33573 0.33619 0.34087 0.34187 0.40416 Eigenvalues --- 0.47977 0.49059 0.61958 1.25627 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93430 -0.14686 -0.12109 -0.09813 -0.09163 D37 D26 A9 D21 A8 1 -0.07109 -0.06776 0.06528 0.06454 0.05968 RFO step: Lambda0=9.148251642D-05 Lambda=-2.24245888D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03379026 RMS(Int)= 0.02690151 Iteration 2 RMS(Cart)= 0.03588506 RMS(Int)= 0.00660427 Iteration 3 RMS(Cart)= 0.00978543 RMS(Int)= 0.00026332 Iteration 4 RMS(Cart)= 0.00028020 RMS(Int)= 0.00001116 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05419 0.00006 0.00000 0.00020 0.00020 2.05439 R2 2.05832 0.00004 0.00000 0.00010 0.00010 2.05842 R3 2.05607 -0.00004 0.00000 0.00005 0.00005 2.05612 R4 2.85936 -0.00035 0.00000 -0.00098 -0.00098 2.85838 R5 2.06754 0.00001 0.00000 0.00029 0.00029 2.06783 R6 2.92685 -0.00244 0.00000 -0.00082 -0.00082 2.92603 R7 2.67673 -0.00362 0.00000 -0.00376 -0.00376 2.67297 R8 2.07403 0.00030 0.00000 0.00104 0.00104 2.07507 R9 2.84636 0.00075 0.00000 0.00099 0.00099 2.84736 R10 2.67956 -0.00129 0.00000 -0.00701 -0.00701 2.67254 R11 2.05291 0.00043 0.00000 0.00010 0.00010 2.05301 R12 2.84025 -0.00026 0.00000 -0.00190 -0.00190 2.83834 R13 2.23949 0.00036 0.00000 -0.01030 -0.01030 2.22918 R14 2.06747 0.00000 0.00000 0.00023 0.00023 2.06770 R15 2.05712 -0.00004 0.00000 0.00001 0.00001 2.05713 R16 2.06188 -0.00015 0.00000 0.00004 0.00004 2.06193 R17 2.62994 -0.00411 0.00000 -0.00810 -0.00810 2.62184 R18 1.82053 -0.00024 0.00000 -0.00209 -0.00209 1.81844 R19 2.69704 -0.00355 0.00000 -0.00324 -0.00324 2.69380 A1 1.88936 0.00004 0.00000 0.00069 0.00069 1.89005 A2 1.90705 -0.00001 0.00000 -0.00100 -0.00100 1.90605 A3 1.93403 0.00001 0.00000 0.00053 0.00053 1.93456 A4 1.89913 0.00001 0.00000 -0.00033 -0.00033 1.89880 A5 1.91506 0.00002 0.00000 0.00081 0.00081 1.91587 A6 1.91863 -0.00008 0.00000 -0.00069 -0.00069 1.91793 A7 1.93576 -0.00091 0.00000 -0.00021 -0.00021 1.93555 A8 1.99178 0.00309 0.00000 0.00053 0.00053 1.99231 A9 1.87984 0.00244 0.00000 0.00156 0.00156 1.88140 A10 1.86327 -0.00026 0.00000 -0.00044 -0.00044 1.86283 A11 1.89525 0.00045 0.00000 -0.00238 -0.00238 1.89287 A12 1.89590 -0.00504 0.00000 0.00076 0.00076 1.89666 A13 1.86483 0.00147 0.00000 0.00047 0.00047 1.86530 A14 1.94041 -0.00516 0.00000 0.00065 0.00066 1.94106 A15 1.85260 0.00184 0.00000 0.00438 0.00439 1.85698 A16 1.92170 0.00185 0.00000 0.00365 0.00365 1.92535 A17 1.89926 -0.00115 0.00000 -0.00221 -0.00221 1.89705 A18 1.98025 0.00119 0.00000 -0.00665 -0.00665 1.97360 A19 1.98836 0.00095 0.00000 -0.00051 -0.00058 1.98778 A20 2.03487 0.00006 0.00000 0.00543 0.00538 2.04025 A21 2.00465 -0.00058 0.00000 0.00656 0.00652 2.01117 A22 1.92933 0.00007 0.00000 -0.00048 -0.00048 1.92884 A23 1.94486 -0.00005 0.00000 -0.00012 -0.00012 1.94474 A24 1.94017 0.00007 0.00000 0.00163 0.00163 1.94180 A25 1.88449 -0.00007 0.00000 -0.00142 -0.00142 1.88307 A26 1.87901 -0.00004 0.00000 -0.00050 -0.00050 1.87852 A27 1.88354 0.00004 0.00000 0.00081 0.00081 1.88435 A28 1.89225 -0.00834 0.00000 -0.00364 -0.00364 1.88861 A29 1.75550 -0.00164 0.00000 0.00124 0.00124 1.75674 A30 1.89516 0.00038 0.00000 -0.01928 -0.01928 1.87588 A31 1.78095 0.00151 0.00000 -0.01021 -0.01021 1.77074 D1 3.03696 0.00009 0.00000 0.00109 0.00109 3.03806 D2 -1.14111 0.00127 0.00000 0.00074 0.00074 -1.14037 D3 0.96525 -0.00142 0.00000 0.00315 0.00315 0.96840 D4 -1.16077 0.00017 0.00000 0.00279 0.00280 -1.15798 D5 0.94434 0.00134 0.00000 0.00244 0.00244 0.94678 D6 3.05070 -0.00134 0.00000 0.00485 0.00485 3.05556 D7 0.92716 0.00014 0.00000 0.00246 0.00246 0.92962 D8 3.03227 0.00132 0.00000 0.00210 0.00210 3.03437 D9 -1.14455 -0.00137 0.00000 0.00452 0.00452 -1.14004 D10 -1.16668 -0.00006 0.00000 -0.00828 -0.00828 -1.17495 D11 3.01924 -0.00025 0.00000 -0.01340 -0.01340 3.00585 D12 0.85812 0.00020 0.00000 -0.00849 -0.00849 0.84963 D13 0.97839 0.00060 0.00000 -0.00852 -0.00853 0.96987 D14 -1.11887 0.00040 0.00000 -0.01364 -0.01364 -1.13251 D15 3.00319 0.00085 0.00000 -0.00874 -0.00873 2.99446 D16 3.01912 -0.00158 0.00000 -0.01116 -0.01116 3.00796 D17 0.92186 -0.00177 0.00000 -0.01628 -0.01628 0.90558 D18 -1.23927 -0.00132 0.00000 -0.01137 -0.01137 -1.25064 D19 2.92034 0.00129 0.00000 -0.00132 -0.00132 2.91902 D20 0.82286 0.00072 0.00000 -0.00062 -0.00062 0.82224 D21 -1.19728 0.00349 0.00000 0.00077 0.00077 -1.19651 D22 -2.35608 0.00066 0.00000 0.04533 0.04532 -2.31076 D23 1.52867 0.00038 0.00000 0.02868 0.02869 1.55736 D24 1.86386 0.00089 0.00000 0.04201 0.04199 1.90586 D25 -0.53457 0.00061 0.00000 0.02536 0.02536 -0.50921 D26 -0.26948 0.00016 0.00000 0.04686 0.04685 -0.22263 D27 -2.66791 -0.00012 0.00000 0.03021 0.03022 -2.63770 D28 -2.92670 -0.00148 0.00000 0.01888 0.01888 -2.90783 D29 -0.92530 0.00061 0.00000 0.02061 0.02060 -0.90470 D30 1.22045 0.00297 0.00000 0.01911 0.01912 1.23957 D31 1.19007 0.00050 0.00000 0.00700 0.00702 1.19709 D32 -2.99745 0.00041 0.00000 0.00481 0.00483 -2.99261 D33 -0.89564 0.00047 0.00000 0.00688 0.00690 -0.88874 D34 -1.20153 -0.00043 0.00000 -0.00684 -0.00686 -1.20838 D35 0.89414 -0.00052 0.00000 -0.00903 -0.00905 0.88510 D36 2.99595 -0.00046 0.00000 -0.00695 -0.00697 2.98897 D37 0.92619 -0.00132 0.00000 0.00048 0.00048 0.92667 D38 -1.58624 -0.00421 0.00000 -0.44601 -0.44601 -2.03224 Item Value Threshold Converged? Maximum Force 0.008341 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.549527 0.001800 NO RMS Displacement 0.072335 0.001200 NO Predicted change in Energy=-1.311480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963652 -1.264096 0.847525 2 1 0 -1.949747 -1.989157 0.037612 3 1 0 -1.561330 -1.741089 1.740342 4 1 0 -2.991448 -0.965126 1.042748 5 6 0 -1.132252 -0.049997 0.497278 6 1 0 -1.229443 0.724186 1.264466 7 6 0 0.381124 -0.340593 0.346426 8 1 0 0.755415 -0.607347 1.343684 9 6 0 1.117111 0.862443 -0.183990 10 1 0 0.078451 1.488458 -0.782649 11 1 0 1.794042 0.638050 -1.003556 12 6 0 1.640243 1.840134 0.829133 13 1 0 2.456271 1.394691 1.406113 14 1 0 2.021087 2.741510 0.352165 15 1 0 0.860652 2.135558 1.533062 16 8 0 -1.617940 0.468332 -0.725909 17 8 0 -1.069228 1.729141 -0.910864 18 1 0 2.140523 -1.822543 -1.302126 19 8 0 0.488457 -1.471822 -0.495537 20 8 0 1.827905 -1.950359 -0.401064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087136 0.000000 3 H 1.089269 1.763999 0.000000 4 H 1.088054 1.773154 1.770309 0.000000 5 C 1.512592 2.154050 2.142221 2.142804 0.000000 6 H 2.160131 3.063696 2.532625 2.451040 1.094250 7 C 2.569422 2.871600 2.770833 3.499878 1.548389 8 H 2.840919 3.306527 2.609601 3.775918 2.142506 9 C 3.882949 4.193608 4.201843 4.661026 2.521172 10 H 3.795287 4.108555 4.414107 4.333178 2.338987 11 H 4.600535 4.690650 4.944472 5.445957 3.359927 12 C 4.756536 5.308295 4.889328 5.419196 3.371862 13 H 5.188149 5.721557 5.107440 5.947976 3.973739 14 H 5.671720 6.184309 5.903765 6.272286 4.213919 15 H 4.472616 5.210372 4.575735 4.969238 3.133874 16 O 2.365695 2.594669 3.311667 2.658848 1.414476 17 O 3.584884 3.937088 4.394719 3.843254 2.269838 18 H 4.666595 4.307316 4.792386 5.707077 4.134106 19 O 2.803534 2.548867 3.045207 3.838333 2.373598 20 O 4.050412 3.803235 4.014514 5.126543 3.630555 6 7 8 9 10 6 H 0.000000 7 C 2.137868 0.000000 8 H 2.391426 1.098078 0.000000 9 C 2.761061 1.506757 2.150557 0.000000 10 H 2.546641 2.170679 3.061367 1.352443 0.000000 11 H 3.780583 2.185528 2.852945 1.086405 1.927497 12 C 3.109655 2.563973 2.652894 1.501987 2.271720 13 H 3.748884 2.905234 2.627730 2.145942 3.233187 14 H 3.932917 3.491256 3.714818 2.153027 2.575223 15 H 2.536259 2.787360 2.751448 2.152873 2.528457 16 O 2.044011 2.408426 3.327628 2.815938 1.980308 17 O 2.401596 2.822782 3.724444 2.461624 1.179634 18 H 4.942661 2.830086 3.224211 3.083302 3.935063 19 O 3.297157 1.414249 2.049712 2.437430 3.002298 20 O 4.390280 2.289818 2.449094 2.909331 3.877068 11 12 13 14 15 11 H 0.000000 12 C 2.197137 0.000000 13 H 2.611046 1.094179 0.000000 14 H 2.512782 1.088586 1.764685 0.000000 15 H 3.090013 1.091125 1.763803 1.763039 0.000000 16 O 3.427464 3.862092 4.690720 4.424036 3.745131 17 O 3.065516 3.221978 4.231948 3.488579 3.140443 18 H 2.502740 4.267054 4.217209 4.856081 5.034175 19 O 2.532626 3.748388 3.963012 4.562863 4.155350 20 O 2.657820 3.989542 3.853582 4.755871 4.622893 16 17 18 19 20 16 O 0.000000 17 O 1.387420 0.000000 18 H 4.439164 4.803129 0.000000 19 O 2.873008 3.583998 1.871607 0.000000 20 O 4.222492 4.710839 0.962279 1.425498 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923911 -1.315179 0.827872 2 1 0 -1.868022 -2.042161 0.021499 3 1 0 -1.518865 -1.772897 1.729503 4 1 0 -2.965714 -1.055549 1.004223 5 6 0 -1.134204 -0.071076 0.486543 6 1 0 -1.274470 0.701604 1.248562 7 6 0 0.391655 -0.303352 0.362803 8 1 0 0.758764 -0.551689 1.367459 9 6 0 1.089565 0.925328 -0.160247 10 1 0 0.037921 1.508383 -0.779273 11 1 0 1.788680 0.724297 -0.967156 12 6 0 1.556958 1.926321 0.857360 13 1 0 2.379556 1.514991 1.450122 14 1 0 1.910795 2.840002 0.383013 15 1 0 0.754517 2.193919 1.546587 16 8 0 -1.618454 0.423487 -0.747010 17 8 0 -1.115834 1.703921 -0.928100 18 1 0 2.235195 -1.722108 -1.248989 19 8 0 0.557155 -1.432692 -0.472243 20 8 0 1.912291 -1.858597 -0.352839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6823092 1.4887152 0.9908289 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2840998368 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2721939403 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000233 -0.002702 -0.003431 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818119339 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014135 -0.000010120 -0.000017280 2 1 0.000004046 -0.000011920 0.000010301 3 1 -0.000015133 0.000005832 0.000006786 4 1 -0.000005691 -0.000006376 -0.000012358 5 6 0.000043479 -0.000061106 -0.000068284 6 1 -0.000004913 -0.000049401 0.000044573 7 6 -0.000040013 0.000236681 0.000194921 8 1 -0.000074350 0.000142212 -0.000057411 9 6 0.000171155 -0.000013565 0.000197470 10 1 -0.000125153 0.000057890 -0.000000763 11 1 -0.000166206 -0.000154582 0.000003356 12 6 0.000006093 -0.000039082 -0.000005490 13 1 0.000000650 -0.000014948 -0.000018699 14 1 0.000007575 0.000003149 0.000000793 15 1 0.000010731 0.000009745 0.000012706 16 8 -0.000118995 -0.000122816 0.000032186 17 8 0.000186214 0.000140270 -0.000057692 18 1 -0.000299552 -0.000171803 -0.000028400 19 8 0.000431102 -0.000282997 -0.000337159 20 8 0.000003095 0.000342938 0.000100445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431102 RMS 0.000128955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460791 RMS 0.000108180 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20789 0.00171 0.00213 0.00233 0.00591 Eigenvalues --- 0.01089 0.01152 0.02366 0.02957 0.03808 Eigenvalues --- 0.04361 0.04385 0.04532 0.05463 0.05574 Eigenvalues --- 0.05638 0.06249 0.06391 0.07393 0.09673 Eigenvalues --- 0.11069 0.11864 0.12353 0.12938 0.13855 Eigenvalues --- 0.14629 0.14963 0.16120 0.17684 0.18018 Eigenvalues --- 0.18510 0.23180 0.23269 0.24298 0.25260 Eigenvalues --- 0.26769 0.28243 0.29215 0.30385 0.30793 Eigenvalues --- 0.31772 0.32807 0.32887 0.33048 0.33279 Eigenvalues --- 0.33575 0.33622 0.34088 0.34187 0.40433 Eigenvalues --- 0.47986 0.49061 0.61958 1.25699 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93450 0.14569 0.12119 0.09757 0.09159 D37 D26 A9 D21 A8 1 0.07107 0.06733 -0.06517 -0.06443 -0.05985 RFO step: Lambda0=3.171423357D-07 Lambda=-5.58866181D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01597584 RMS(Int)= 0.00068485 Iteration 2 RMS(Cart)= 0.00063739 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05439 0.00000 0.00000 -0.00001 -0.00001 2.05438 R2 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R3 2.05612 0.00000 0.00000 0.00000 0.00000 2.05613 R4 2.85838 0.00003 0.00000 0.00033 0.00033 2.85871 R5 2.06783 0.00000 0.00000 -0.00001 -0.00001 2.06782 R6 2.92603 0.00003 0.00000 -0.00021 -0.00021 2.92582 R7 2.67297 0.00007 0.00000 -0.00014 -0.00014 2.67283 R8 2.07507 -0.00011 0.00000 -0.00014 -0.00014 2.07493 R9 2.84736 -0.00022 0.00000 -0.00049 -0.00049 2.84687 R10 2.67254 0.00026 0.00000 0.00064 0.00064 2.67318 R11 2.05301 -0.00007 0.00000 -0.00055 -0.00055 2.05246 R12 2.83834 -0.00003 0.00000 -0.00039 -0.00039 2.83796 R13 2.22918 -0.00013 0.00000 0.00226 0.00226 2.23144 R14 2.06770 0.00000 0.00000 -0.00003 -0.00003 2.06767 R15 2.05713 0.00001 0.00000 0.00001 0.00001 2.05714 R16 2.06193 0.00000 0.00000 0.00007 0.00007 2.06200 R17 2.62184 0.00021 0.00000 0.00089 0.00089 2.62273 R18 1.81844 -0.00009 0.00000 -0.00052 -0.00052 1.81792 R19 2.69380 -0.00033 0.00000 0.00091 0.00091 2.69471 A1 1.89005 -0.00001 0.00000 -0.00002 -0.00002 1.89002 A2 1.90605 -0.00001 0.00000 -0.00019 -0.00019 1.90587 A3 1.93456 0.00001 0.00000 0.00052 0.00052 1.93508 A4 1.89880 -0.00001 0.00000 0.00000 0.00000 1.89880 A5 1.91587 0.00000 0.00000 0.00002 0.00002 1.91589 A6 1.91793 0.00000 0.00000 -0.00033 -0.00033 1.91760 A7 1.93555 -0.00001 0.00000 -0.00077 -0.00077 1.93478 A8 1.99231 -0.00003 0.00000 0.00063 0.00063 1.99294 A9 1.88140 -0.00004 0.00000 -0.00008 -0.00008 1.88132 A10 1.86283 0.00001 0.00000 -0.00092 -0.00092 1.86191 A11 1.89287 0.00000 0.00000 0.00014 0.00014 1.89301 A12 1.89666 0.00006 0.00000 0.00103 0.00103 1.89769 A13 1.86530 -0.00005 0.00000 -0.00082 -0.00082 1.86448 A14 1.94106 0.00027 0.00000 0.00219 0.00219 1.94325 A15 1.85698 -0.00006 0.00000 -0.00036 -0.00036 1.85662 A16 1.92535 -0.00010 0.00000 -0.00108 -0.00108 1.92427 A17 1.89705 0.00007 0.00000 0.00065 0.00065 1.89770 A18 1.97360 -0.00014 0.00000 -0.00058 -0.00058 1.97302 A19 1.98778 -0.00021 0.00000 -0.00489 -0.00489 1.98289 A20 2.04025 0.00011 0.00000 0.00053 0.00053 2.04078 A21 2.01117 0.00010 0.00000 0.00146 0.00145 2.01262 A22 1.92884 -0.00004 0.00000 -0.00105 -0.00105 1.92780 A23 1.94474 0.00000 0.00000 0.00022 0.00022 1.94496 A24 1.94180 0.00004 0.00000 0.00045 0.00045 1.94225 A25 1.88307 0.00000 0.00000 0.00000 0.00000 1.88307 A26 1.87852 0.00000 0.00000 0.00014 0.00014 1.87866 A27 1.88435 -0.00001 0.00000 0.00025 0.00025 1.88460 A28 1.88861 0.00013 0.00000 -0.00010 -0.00010 1.88850 A29 1.75674 0.00006 0.00000 -0.00074 -0.00074 1.75600 A30 1.87588 -0.00003 0.00000 -0.00205 -0.00205 1.87383 A31 1.77074 -0.00039 0.00000 -0.00571 -0.00571 1.76503 D1 3.03806 0.00000 0.00000 0.00306 0.00306 3.04112 D2 -1.14037 -0.00001 0.00000 0.00173 0.00173 -1.13864 D3 0.96840 0.00003 0.00000 0.00339 0.00339 0.97179 D4 -1.15798 0.00001 0.00000 0.00337 0.00337 -1.15461 D5 0.94678 -0.00001 0.00000 0.00204 0.00204 0.94883 D6 3.05556 0.00003 0.00000 0.00370 0.00370 3.05925 D7 0.92962 0.00000 0.00000 0.00318 0.00318 0.93280 D8 3.03437 -0.00001 0.00000 0.00185 0.00185 3.03623 D9 -1.14004 0.00003 0.00000 0.00351 0.00351 -1.13653 D10 -1.17495 -0.00003 0.00000 -0.00979 -0.00979 -1.18475 D11 3.00585 -0.00003 0.00000 -0.00923 -0.00923 2.99662 D12 0.84963 0.00001 0.00000 -0.00962 -0.00962 0.84002 D13 0.96987 -0.00005 0.00000 -0.01103 -0.01103 0.95884 D14 -1.13251 -0.00006 0.00000 -0.01047 -0.01047 -1.14299 D15 2.99446 -0.00001 0.00000 -0.01085 -0.01085 2.98360 D16 3.00796 -0.00001 0.00000 -0.01084 -0.01084 2.99712 D17 0.90558 -0.00002 0.00000 -0.01028 -0.01028 0.89530 D18 -1.25064 0.00003 0.00000 -0.01066 -0.01066 -1.26130 D19 2.91902 -0.00003 0.00000 -0.00073 -0.00073 2.91829 D20 0.82224 0.00000 0.00000 0.00016 0.00016 0.82240 D21 -1.19651 -0.00005 0.00000 0.00062 0.00062 -1.19589 D22 -2.31076 0.00009 0.00000 0.01658 0.01658 -2.29417 D23 1.55736 0.00005 0.00000 0.01966 0.01965 1.57702 D24 1.90586 0.00004 0.00000 0.01691 0.01691 1.92277 D25 -0.50921 0.00000 0.00000 0.01999 0.01998 -0.48923 D26 -0.22263 0.00011 0.00000 0.01727 0.01728 -0.20535 D27 -2.63770 0.00008 0.00000 0.02035 0.02035 -2.61735 D28 -2.90783 -0.00003 0.00000 -0.02262 -0.02262 -2.93044 D29 -0.90470 -0.00008 0.00000 -0.02344 -0.02344 -0.92814 D30 1.23957 -0.00025 0.00000 -0.02475 -0.02475 1.21482 D31 1.19709 -0.00004 0.00000 -0.00003 -0.00003 1.19706 D32 -2.99261 -0.00006 0.00000 -0.00058 -0.00059 -2.99320 D33 -0.88874 -0.00004 0.00000 0.00019 0.00019 -0.88855 D34 -1.20838 0.00006 0.00000 0.00569 0.00569 -1.20269 D35 0.88510 0.00004 0.00000 0.00514 0.00514 0.89024 D36 2.98897 0.00005 0.00000 0.00591 0.00591 2.99488 D37 0.92667 -0.00004 0.00000 0.00090 0.00090 0.92757 D38 -2.03224 -0.00046 0.00000 -0.07167 -0.07167 -2.10391 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.067850 0.001800 NO RMS Displacement 0.015957 0.001200 NO Predicted change in Energy=-2.806956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965197 -1.269767 0.840047 2 1 0 -1.941820 -1.994771 0.030311 3 1 0 -1.567811 -1.745012 1.735984 4 1 0 -2.995851 -0.975461 1.027142 5 6 0 -1.136806 -0.051428 0.496714 6 1 0 -1.241798 0.720264 1.265376 7 6 0 0.378816 -0.334230 0.355033 8 1 0 0.749307 -0.590488 1.356375 9 6 0 1.112916 0.867167 -0.180951 10 1 0 0.074782 1.494852 -0.773612 11 1 0 1.781305 0.636450 -1.005371 12 6 0 1.649813 1.841858 0.827548 13 1 0 2.470371 1.392184 1.394706 14 1 0 2.029007 2.742443 0.347768 15 1 0 0.879037 2.139050 1.540442 16 8 0 -1.618379 0.467582 -0.727724 17 8 0 -1.074354 1.731807 -0.906637 18 1 0 2.120012 -1.858447 -1.315447 19 8 0 0.496161 -1.471784 -0.477587 20 8 0 1.846730 -1.921894 -0.395260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087130 0.000000 3 H 1.089255 1.763967 0.000000 4 H 1.088056 1.773033 1.770300 0.000000 5 C 1.512765 2.154567 2.142378 2.142717 0.000000 6 H 2.159730 3.063793 2.530878 2.451313 1.094246 7 C 2.569993 2.871966 2.772487 3.500183 1.548276 8 H 2.845443 3.312494 2.616499 3.779259 2.141734 9 C 3.883775 4.191269 4.205285 4.662267 2.522756 10 H 3.795857 4.109799 4.415077 4.332891 2.339371 11 H 4.590807 4.675213 4.939936 5.436044 3.353327 12 C 4.769765 5.315556 4.903468 5.436847 3.385148 13 H 5.202682 5.727169 5.124977 5.968285 3.987748 14 H 5.682766 6.189462 5.916206 6.287571 4.224958 15 H 4.494469 5.227447 4.594697 4.997840 3.154550 16 O 2.365707 2.596616 3.311795 2.656944 1.414401 17 O 3.585241 3.939258 4.394908 3.841998 2.270071 18 H 4.656354 4.281136 4.787915 5.695562 4.141993 19 O 2.799153 2.544647 3.038837 3.834669 2.373447 20 O 4.059808 3.813074 4.028967 5.135129 3.632595 6 7 8 9 10 6 H 0.000000 7 C 2.137071 0.000000 8 H 2.385550 1.098006 0.000000 9 C 2.767331 1.506498 2.149497 0.000000 10 H 2.547713 2.170672 3.056218 1.350170 0.000000 11 H 3.781860 2.181718 2.854512 1.086113 1.924263 12 C 3.132264 2.563993 2.647050 1.501782 2.272630 13 H 3.774706 2.904485 2.625742 2.144999 3.232800 14 H 3.953400 3.491289 3.709898 2.153004 2.575456 15 H 2.566428 2.787926 2.738811 2.153040 2.533114 16 O 2.044042 2.409160 3.326997 2.814001 1.980955 17 O 2.401852 2.823477 3.720217 2.461377 1.180829 18 H 4.961064 2.854033 3.259629 3.119341 3.964992 19 O 3.295982 1.414586 2.050410 2.437021 3.010999 20 O 4.390640 2.288753 2.458700 2.891932 3.867442 11 12 13 14 15 11 H 0.000000 12 C 2.197700 0.000000 13 H 2.608891 1.094162 0.000000 14 H 2.515462 1.088591 1.764676 0.000000 15 H 3.090802 1.091163 1.763914 1.763231 0.000000 16 O 3.415180 3.871509 4.698667 4.431151 3.765032 17 O 3.060121 3.231190 4.239882 3.496536 3.157495 18 H 2.536805 4.301833 4.246679 4.893133 5.067159 19 O 2.524836 3.743596 3.950354 4.559664 4.154173 20 O 2.630901 3.962305 3.817855 4.726664 4.601591 16 17 18 19 20 16 O 0.000000 17 O 1.387890 0.000000 18 H 4.442003 4.822968 0.000000 19 O 2.880102 3.593549 1.867728 0.000000 20 O 4.222216 4.705717 0.962004 1.425978 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955405 -1.279735 0.820657 2 1 0 -1.909824 -2.005841 0.012855 3 1 0 -1.563751 -1.747338 1.723115 4 1 0 -2.992851 -1.000406 0.992548 5 6 0 -1.140374 -0.049887 0.486510 6 1 0 -1.267662 0.721613 1.251990 7 6 0 0.381126 -0.310429 0.366858 8 1 0 0.741153 -0.559268 1.373871 9 6 0 1.104866 0.900716 -0.161217 10 1 0 0.066045 1.511804 -0.769807 11 1 0 1.788208 0.678389 -0.975622 12 6 0 1.612928 1.885171 0.852722 13 1 0 2.431943 1.448798 1.432363 14 1 0 1.985495 2.790378 0.376461 15 1 0 0.827814 2.172236 1.554026 16 8 0 -1.612193 0.459606 -0.745697 17 8 0 -1.084476 1.731426 -0.919556 18 1 0 2.168194 -1.811787 -1.275644 19 8 0 0.527090 -1.447686 -0.461632 20 8 0 1.882877 -1.877545 -0.359281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6849777 1.4877404 0.9892027 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2105730990 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1987044492 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000864 -0.000852 0.010588 Ang= -1.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.818148625 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002212 0.000006471 -0.000011842 2 1 0.000000734 0.000002919 -0.000003352 3 1 0.000003959 -0.000000408 0.000002564 4 1 -0.000003940 0.000004045 0.000001795 5 6 0.000016769 -0.000000188 0.000014589 6 1 0.000012403 0.000030759 -0.000007320 7 6 0.000006203 -0.000160788 -0.000040281 8 1 0.000009682 -0.000026130 0.000036780 9 6 0.000009973 -0.000000894 -0.000025085 10 1 0.000076966 -0.000038706 -0.000001376 11 1 0.000020392 0.000067093 -0.000021691 12 6 0.000009624 0.000003880 0.000000023 13 1 0.000002044 0.000004449 0.000004993 14 1 0.000001008 0.000004874 0.000001338 15 1 -0.000024903 -0.000006792 0.000005500 16 8 0.000100847 0.000153332 -0.000029326 17 8 -0.000195639 -0.000125479 0.000033353 18 1 0.000045961 -0.000083485 -0.000009706 19 8 -0.000105526 0.000116523 0.000019854 20 8 0.000015657 0.000048524 0.000029190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195639 RMS 0.000053756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200717 RMS 0.000041970 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20738 0.00174 0.00219 0.00265 0.00502 Eigenvalues --- 0.01078 0.01148 0.02363 0.02960 0.03809 Eigenvalues --- 0.04362 0.04385 0.04533 0.05464 0.05574 Eigenvalues --- 0.05638 0.06250 0.06392 0.07393 0.09676 Eigenvalues --- 0.11069 0.11864 0.12353 0.12940 0.13856 Eigenvalues --- 0.14632 0.14963 0.16120 0.17724 0.18020 Eigenvalues --- 0.18510 0.23215 0.23280 0.24309 0.25262 Eigenvalues --- 0.26796 0.28250 0.29233 0.30387 0.30806 Eigenvalues --- 0.31773 0.32810 0.32894 0.33048 0.33279 Eigenvalues --- 0.33579 0.33626 0.34085 0.34187 0.40450 Eigenvalues --- 0.47985 0.49061 0.61959 1.25753 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93486 0.14457 0.12112 0.09704 0.09162 D37 D26 A9 D21 A8 1 0.07095 0.06604 -0.06496 -0.06437 -0.06007 RFO step: Lambda0=4.576080420D-08 Lambda=-3.65741071D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520641 RMS(Int)= 0.00003469 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05438 0.00000 0.00000 0.00001 0.00001 2.05439 R2 2.05839 0.00000 0.00000 0.00002 0.00002 2.05842 R3 2.05613 0.00000 0.00000 0.00002 0.00002 2.05614 R4 2.85871 -0.00001 0.00000 -0.00006 -0.00006 2.85865 R5 2.06782 0.00002 0.00000 0.00006 0.00006 2.06789 R6 2.92582 0.00000 0.00000 -0.00011 -0.00011 2.92571 R7 2.67283 0.00000 0.00000 0.00001 0.00001 2.67284 R8 2.07493 0.00004 0.00000 0.00020 0.00020 2.07513 R9 2.84687 0.00008 0.00000 0.00007 0.00007 2.84694 R10 2.67318 -0.00009 0.00000 -0.00068 -0.00068 2.67251 R11 2.05246 0.00001 0.00000 -0.00004 -0.00004 2.05242 R12 2.83796 0.00001 0.00000 0.00005 0.00005 2.83801 R13 2.23144 0.00008 0.00000 0.00017 0.00017 2.23161 R14 2.06767 0.00000 0.00000 0.00000 0.00000 2.06767 R15 2.05714 0.00000 0.00000 0.00002 0.00002 2.05716 R16 2.06200 0.00002 0.00000 0.00007 0.00007 2.06207 R17 2.62273 -0.00020 0.00000 -0.00050 -0.00050 2.62223 R18 1.81792 0.00002 0.00000 -0.00002 -0.00002 1.81790 R19 2.69471 0.00007 0.00000 0.00074 0.00074 2.69544 A1 1.89002 0.00000 0.00000 0.00004 0.00004 1.89006 A2 1.90587 0.00000 0.00000 -0.00001 -0.00001 1.90586 A3 1.93508 0.00000 0.00000 -0.00008 -0.00008 1.93500 A4 1.89880 0.00000 0.00000 -0.00001 -0.00001 1.89879 A5 1.91589 0.00000 0.00000 0.00002 0.00002 1.91591 A6 1.91760 0.00000 0.00000 0.00004 0.00004 1.91764 A7 1.93478 0.00002 0.00000 0.00022 0.00022 1.93500 A8 1.99294 -0.00001 0.00000 0.00009 0.00009 1.99303 A9 1.88132 -0.00003 0.00000 -0.00008 -0.00008 1.88124 A10 1.86191 -0.00001 0.00000 -0.00008 -0.00008 1.86183 A11 1.89301 -0.00001 0.00000 -0.00004 -0.00004 1.89297 A12 1.89769 0.00005 0.00000 -0.00012 -0.00012 1.89757 A13 1.86448 0.00000 0.00000 -0.00025 -0.00025 1.86423 A14 1.94325 -0.00007 0.00000 -0.00054 -0.00054 1.94272 A15 1.85662 0.00000 0.00000 0.00016 0.00016 1.85678 A16 1.92427 0.00001 0.00000 0.00002 0.00002 1.92428 A17 1.89770 -0.00002 0.00000 0.00009 0.00009 1.89779 A18 1.97302 0.00008 0.00000 0.00049 0.00049 1.97351 A19 1.98289 0.00009 0.00000 0.00065 0.00065 1.98354 A20 2.04078 -0.00008 0.00000 -0.00062 -0.00062 2.04016 A21 2.01262 -0.00001 0.00000 0.00034 0.00034 2.01296 A22 1.92780 0.00001 0.00000 0.00014 0.00014 1.92794 A23 1.94496 0.00001 0.00000 0.00007 0.00007 1.94503 A24 1.94225 -0.00003 0.00000 -0.00020 -0.00020 1.94205 A25 1.88307 0.00000 0.00000 -0.00005 -0.00005 1.88302 A26 1.87866 0.00000 0.00000 0.00006 0.00006 1.87872 A27 1.88460 0.00001 0.00000 -0.00003 -0.00003 1.88457 A28 1.88850 0.00002 0.00000 0.00009 0.00009 1.88859 A29 1.75600 -0.00005 0.00000 0.00001 0.00001 1.75601 A30 1.87383 -0.00004 0.00000 -0.00111 -0.00111 1.87272 A31 1.76503 0.00012 0.00000 -0.00045 -0.00045 1.76457 D1 3.04112 0.00000 0.00000 0.00014 0.00014 3.04126 D2 -1.13864 -0.00001 0.00000 0.00026 0.00026 -1.13837 D3 0.97179 0.00001 0.00000 0.00012 0.00012 0.97191 D4 -1.15461 0.00000 0.00000 0.00016 0.00016 -1.15445 D5 0.94883 -0.00001 0.00000 0.00028 0.00028 0.94910 D6 3.05925 0.00001 0.00000 0.00013 0.00013 3.05938 D7 0.93280 0.00000 0.00000 0.00018 0.00018 0.93297 D8 3.03623 -0.00001 0.00000 0.00030 0.00030 3.03653 D9 -1.13653 0.00001 0.00000 0.00015 0.00015 -1.13638 D10 -1.18475 0.00000 0.00000 0.00225 0.00225 -1.18249 D11 2.99662 0.00002 0.00000 0.00270 0.00270 2.99932 D12 0.84002 -0.00003 0.00000 0.00232 0.00232 0.84234 D13 0.95884 0.00001 0.00000 0.00253 0.00253 0.96137 D14 -1.14299 0.00003 0.00000 0.00298 0.00298 -1.14000 D15 2.98360 -0.00002 0.00000 0.00260 0.00260 2.98620 D16 2.99712 0.00002 0.00000 0.00238 0.00238 2.99951 D17 0.89530 0.00004 0.00000 0.00283 0.00283 0.89813 D18 -1.26130 -0.00002 0.00000 0.00245 0.00245 -1.25885 D19 2.91829 -0.00002 0.00000 -0.00035 -0.00035 2.91794 D20 0.82240 -0.00002 0.00000 -0.00054 -0.00054 0.82186 D21 -1.19589 -0.00002 0.00000 -0.00036 -0.00036 -1.19625 D22 -2.29417 -0.00002 0.00000 -0.00503 -0.00503 -2.29920 D23 1.57702 -0.00002 0.00000 -0.00564 -0.00564 1.57138 D24 1.92277 0.00002 0.00000 -0.00439 -0.00439 1.91838 D25 -0.48923 0.00001 0.00000 -0.00499 -0.00499 -0.49422 D26 -0.20535 -0.00002 0.00000 -0.00487 -0.00487 -0.21022 D27 -2.61735 -0.00002 0.00000 -0.00547 -0.00547 -2.62282 D28 -2.93044 0.00003 0.00000 0.00154 0.00154 -2.92890 D29 -0.92814 0.00002 0.00000 0.00138 0.00138 -0.92676 D30 1.21482 0.00007 0.00000 0.00180 0.00180 1.21663 D31 1.19706 0.00002 0.00000 0.00202 0.00202 1.19908 D32 -2.99320 0.00003 0.00000 0.00210 0.00210 -2.99110 D33 -0.88855 0.00002 0.00000 0.00197 0.00197 -0.88658 D34 -1.20269 -0.00003 0.00000 0.00128 0.00128 -1.20140 D35 0.89024 -0.00002 0.00000 0.00136 0.00136 0.89160 D36 2.99488 -0.00002 0.00000 0.00124 0.00124 2.99612 D37 0.92757 0.00003 0.00000 -0.00007 -0.00007 0.92749 D38 -2.10391 -0.00012 0.00000 -0.02092 -0.02092 -2.12483 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.032178 0.001800 NO RMS Displacement 0.005202 0.001200 NO Predicted change in Energy=-1.805824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963593 -1.268255 0.841462 2 1 0 -1.941423 -1.993749 0.032121 3 1 0 -1.565665 -1.743193 1.737336 4 1 0 -2.993897 -0.973198 1.029341 5 6 0 -1.134760 -0.050706 0.496544 6 1 0 -1.238244 0.721660 1.264782 7 6 0 0.380458 -0.334508 0.353185 8 1 0 0.751308 -0.592784 1.353992 9 6 0 1.114548 0.867847 -0.180771 10 1 0 0.076027 1.494348 -0.775788 11 1 0 1.786011 0.638585 -1.003069 12 6 0 1.645872 1.843413 0.829873 13 1 0 2.466309 1.395919 1.398930 14 1 0 2.023557 2.745566 0.351826 15 1 0 0.872156 2.137666 1.540859 16 8 0 -1.617366 0.467836 -0.727692 17 8 0 -1.073255 1.731554 -0.907867 18 1 0 2.114907 -1.875475 -1.320813 19 8 0 0.496397 -1.470378 -0.481322 20 8 0 1.846892 -1.921776 -0.398070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087136 0.000000 3 H 1.089267 1.764010 0.000000 4 H 1.088064 1.773041 1.770309 0.000000 5 C 1.512732 2.154486 2.142371 2.142721 0.000000 6 H 2.159883 3.063880 2.531010 2.451590 1.094280 7 C 2.569994 2.871810 2.772663 3.500197 1.548218 8 H 2.844228 3.310717 2.615102 3.778448 2.141569 9 C 3.883664 4.192018 4.204784 4.661882 2.522278 10 H 3.795724 4.109701 4.415044 4.332633 2.339236 11 H 4.593242 4.679164 4.941298 5.438388 3.354827 12 C 4.765590 5.313089 4.899102 5.431440 3.380934 13 H 5.199291 5.725917 5.121070 5.963486 3.984310 14 H 5.678720 6.187437 5.911946 6.281964 4.220787 15 H 4.486750 5.221218 4.587226 4.988536 3.147584 16 O 2.365614 2.596484 3.311749 2.656799 1.414407 17 O 3.584928 3.938931 4.394705 3.841526 2.269935 18 H 4.655997 4.277643 4.787106 5.695367 4.146432 19 O 2.800386 2.545685 3.041212 3.835550 2.373260 20 O 4.059966 3.813342 4.029565 5.135225 3.632008 6 7 8 9 10 6 H 0.000000 7 C 2.136983 0.000000 8 H 2.386218 1.098112 0.000000 9 C 2.765253 1.506538 2.149624 0.000000 10 H 2.547210 2.170708 3.057464 1.350953 0.000000 11 H 3.781028 2.182182 2.853527 1.086093 1.925625 12 C 3.124996 2.563562 2.647641 1.501811 2.272532 13 H 3.767802 2.904951 2.626441 2.145128 3.233037 14 H 3.945760 3.490936 3.710463 2.153087 2.574865 15 H 2.556380 2.786393 2.739504 2.152953 2.532693 16 O 2.044044 2.409015 3.327002 2.814691 1.980813 17 O 2.401564 2.823499 3.721235 2.461939 1.180916 18 H 4.967296 2.860972 3.264855 3.134681 3.976152 19 O 3.295890 1.414229 2.050251 2.437157 3.008824 20 O 4.389862 2.287844 2.456877 2.892324 3.866333 11 12 13 14 15 11 H 0.000000 12 C 2.197937 0.000000 13 H 2.608823 1.094164 0.000000 14 H 2.516255 1.088602 1.764653 0.000000 15 H 3.090946 1.091202 1.763989 1.763254 0.000000 16 O 3.418767 3.868714 4.696836 4.428288 3.759306 17 O 3.062524 3.228917 4.238217 3.493607 3.153699 18 H 2.555314 4.321524 4.268782 4.915291 5.083197 19 O 2.526470 3.744561 3.953677 4.560760 4.153119 20 O 2.631573 3.965464 3.823609 4.730500 4.603110 16 17 18 19 20 16 O 0.000000 17 O 1.387625 0.000000 18 H 4.446657 4.831724 0.000000 19 O 2.878431 3.591395 1.867731 0.000000 20 O 4.221371 4.704675 0.961993 1.426368 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945632 -1.291371 0.823328 2 1 0 -1.895509 -2.018858 0.017030 3 1 0 -1.550710 -1.754480 1.726693 4 1 0 -2.984848 -1.018465 0.994898 5 6 0 -1.138727 -0.057002 0.486294 6 1 0 -1.270555 0.715420 1.250123 7 6 0 0.384324 -0.307828 0.366362 8 1 0 0.745858 -0.554580 1.373465 9 6 0 1.099661 0.908644 -0.161033 10 1 0 0.056573 1.510157 -0.773587 11 1 0 1.788137 0.691526 -0.972487 12 6 0 1.594351 1.898995 0.853818 13 1 0 2.415884 1.471555 1.436547 14 1 0 1.959176 2.807671 0.378146 15 1 0 0.803884 2.178469 1.552229 16 8 0 -1.614380 0.446756 -0.746804 17 8 0 -1.095557 1.721554 -0.923487 18 1 0 2.176885 -1.815710 -1.276250 19 8 0 0.537577 -1.443606 -0.462231 20 8 0 1.896280 -1.864870 -0.357406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6847325 1.4876336 0.9899017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2349843425 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2231173281 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000562 0.000277 -0.003641 Ang= 0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.818150145 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003643 0.000000209 0.000004119 2 1 -0.000001353 0.000000404 -0.000001214 3 1 -0.000000056 -0.000000127 -0.000002144 4 1 0.000001045 0.000000147 -0.000000286 5 6 -0.000020359 -0.000005925 -0.000007104 6 1 -0.000010409 -0.000009028 -0.000007538 7 6 0.000001006 -0.000011079 0.000028734 8 1 0.000007732 -0.000007773 0.000002723 9 6 -0.000056785 0.000000536 -0.000027560 10 1 0.000022561 -0.000002972 0.000022986 11 1 0.000000814 0.000013421 -0.000011094 12 6 -0.000005348 0.000007055 -0.000004875 13 1 -0.000000131 -0.000000185 0.000003802 14 1 0.000001297 -0.000004357 -0.000000618 15 1 0.000013413 0.000003644 -0.000005660 16 8 -0.000011925 -0.000032173 0.000008121 17 8 0.000057993 0.000013594 0.000000851 18 1 -0.000004568 0.000000801 0.000005355 19 8 0.000005636 0.000037481 -0.000024257 20 8 -0.000004208 -0.000003671 0.000015657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057993 RMS 0.000015655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163183 RMS 0.000033632 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20715 0.00180 0.00235 0.00287 0.00502 Eigenvalues --- 0.01033 0.01147 0.02360 0.02964 0.03809 Eigenvalues --- 0.04364 0.04385 0.04537 0.05465 0.05574 Eigenvalues --- 0.05638 0.06252 0.06394 0.07395 0.09679 Eigenvalues --- 0.11072 0.11863 0.12353 0.12945 0.13857 Eigenvalues --- 0.14635 0.14964 0.16120 0.17754 0.18028 Eigenvalues --- 0.18510 0.23228 0.23303 0.24321 0.25264 Eigenvalues --- 0.26821 0.28258 0.29255 0.30388 0.30813 Eigenvalues --- 0.31773 0.32813 0.32900 0.33048 0.33279 Eigenvalues --- 0.33581 0.33631 0.34084 0.34187 0.40478 Eigenvalues --- 0.47994 0.49064 0.61956 1.25737 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93530 0.14409 0.12116 0.09701 0.09162 D37 D26 A9 D21 A8 1 0.07093 0.06835 -0.06480 -0.06408 -0.06030 RFO step: Lambda0=4.142717439D-08 Lambda=-2.84947777D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121416 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.05842 0.00000 0.00000 0.00000 0.00000 2.05841 R3 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 R4 2.85865 0.00000 0.00000 -0.00001 -0.00001 2.85864 R5 2.06789 -0.00001 0.00000 -0.00003 -0.00003 2.06786 R6 2.92571 -0.00005 0.00000 0.00003 0.00003 2.92574 R7 2.67284 -0.00006 0.00000 -0.00002 -0.00002 2.67283 R8 2.07513 0.00001 0.00000 -0.00002 -0.00002 2.07511 R9 2.84694 0.00001 0.00000 0.00004 0.00004 2.84699 R10 2.67251 -0.00003 0.00000 0.00002 0.00002 2.67253 R11 2.05242 0.00001 0.00000 0.00003 0.00003 2.05244 R12 2.83801 0.00000 0.00000 -0.00003 -0.00003 2.83799 R13 2.23161 0.00002 0.00000 -0.00038 -0.00038 2.23123 R14 2.06767 0.00000 0.00000 0.00001 0.00001 2.06768 R15 2.05716 0.00000 0.00000 -0.00001 -0.00001 2.05715 R16 2.06207 -0.00001 0.00000 -0.00003 -0.00003 2.06204 R17 2.62223 0.00004 0.00000 0.00018 0.00018 2.62241 R18 1.81790 -0.00001 0.00000 -0.00001 -0.00001 1.81789 R19 2.69544 -0.00001 0.00000 -0.00001 -0.00001 2.69543 A1 1.89006 0.00000 0.00000 -0.00002 -0.00002 1.89005 A2 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A3 1.93500 0.00000 0.00000 0.00001 0.00001 1.93501 A4 1.89879 0.00000 0.00000 0.00001 0.00001 1.89880 A5 1.91591 0.00000 0.00000 -0.00001 -0.00001 1.91590 A6 1.91764 0.00000 0.00000 0.00001 0.00001 1.91764 A7 1.93500 -0.00003 0.00000 -0.00005 -0.00005 1.93495 A8 1.99303 0.00006 0.00000 -0.00004 -0.00004 1.99299 A9 1.88124 0.00007 0.00000 0.00008 0.00008 1.88132 A10 1.86183 0.00001 0.00000 0.00010 0.00010 1.86193 A11 1.89297 0.00001 0.00000 -0.00005 -0.00005 1.89291 A12 1.89757 -0.00013 0.00000 -0.00004 -0.00004 1.89753 A13 1.86423 0.00003 0.00000 0.00015 0.00015 1.86438 A14 1.94272 -0.00008 0.00000 0.00015 0.00015 1.94286 A15 1.85678 0.00003 0.00000 -0.00002 -0.00002 1.85676 A16 1.92428 0.00004 0.00000 0.00017 0.00017 1.92445 A17 1.89779 -0.00001 0.00000 -0.00006 -0.00006 1.89773 A18 1.97351 -0.00001 0.00000 -0.00037 -0.00037 1.97314 A19 1.98354 0.00000 0.00000 -0.00007 -0.00007 1.98347 A20 2.04016 0.00004 0.00000 0.00039 0.00039 2.04054 A21 2.01296 -0.00002 0.00000 -0.00008 -0.00008 2.01289 A22 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A23 1.94503 -0.00001 0.00000 -0.00007 -0.00007 1.94496 A24 1.94205 0.00001 0.00000 0.00012 0.00012 1.94217 A25 1.88302 0.00000 0.00000 -0.00001 -0.00001 1.88300 A26 1.87872 0.00000 0.00000 -0.00004 -0.00004 1.87869 A27 1.88457 0.00000 0.00000 0.00000 0.00000 1.88458 A28 1.88859 -0.00016 0.00000 -0.00010 -0.00010 1.88849 A29 1.75601 0.00000 0.00000 0.00001 0.00001 1.75603 A30 1.87272 -0.00002 0.00000 -0.00015 -0.00015 1.87257 A31 1.76457 -0.00001 0.00000 0.00000 0.00000 1.76457 D1 3.04126 0.00000 0.00000 -0.00047 -0.00047 3.04079 D2 -1.13837 0.00003 0.00000 -0.00041 -0.00041 -1.13878 D3 0.97191 -0.00004 0.00000 -0.00043 -0.00043 0.97148 D4 -1.15445 0.00000 0.00000 -0.00049 -0.00049 -1.15494 D5 0.94910 0.00003 0.00000 -0.00043 -0.00043 0.94867 D6 3.05938 -0.00004 0.00000 -0.00045 -0.00045 3.05893 D7 0.93297 0.00000 0.00000 -0.00049 -0.00049 0.93248 D8 3.03653 0.00003 0.00000 -0.00043 -0.00043 3.03610 D9 -1.13638 -0.00004 0.00000 -0.00044 -0.00044 -1.13682 D10 -1.18249 0.00000 0.00000 -0.00030 -0.00030 -1.18279 D11 2.99932 -0.00002 0.00000 -0.00068 -0.00068 2.99864 D12 0.84234 0.00002 0.00000 -0.00030 -0.00030 0.84204 D13 0.96137 0.00001 0.00000 -0.00032 -0.00032 0.96105 D14 -1.14000 -0.00001 0.00000 -0.00070 -0.00070 -1.14070 D15 2.98620 0.00003 0.00000 -0.00032 -0.00032 2.98588 D16 2.99951 -0.00004 0.00000 -0.00035 -0.00035 2.99916 D17 0.89813 -0.00006 0.00000 -0.00073 -0.00073 0.89740 D18 -1.25885 -0.00002 0.00000 -0.00035 -0.00035 -1.25920 D19 2.91794 0.00002 0.00000 0.00002 0.00002 2.91797 D20 0.82186 0.00001 0.00000 0.00007 0.00007 0.82192 D21 -1.19625 0.00007 0.00000 0.00000 0.00000 -1.19625 D22 -2.29920 0.00002 0.00000 0.00172 0.00172 -2.29748 D23 1.57138 0.00002 0.00000 0.00145 0.00145 1.57284 D24 1.91838 0.00001 0.00000 0.00133 0.00133 1.91971 D25 -0.49422 0.00000 0.00000 0.00106 0.00106 -0.49316 D26 -0.21022 -0.00001 0.00000 0.00154 0.00154 -0.20868 D27 -2.62282 -0.00001 0.00000 0.00128 0.00128 -2.62154 D28 -2.92890 -0.00003 0.00000 0.00133 0.00133 -2.92757 D29 -0.92676 0.00001 0.00000 0.00147 0.00147 -0.92530 D30 1.21663 0.00005 0.00000 0.00138 0.00138 1.21801 D31 1.19908 0.00000 0.00000 -0.00072 -0.00072 1.19836 D32 -2.99110 0.00000 0.00000 -0.00078 -0.00078 -2.99189 D33 -0.88658 0.00000 0.00000 -0.00074 -0.00074 -0.88732 D34 -1.20140 0.00000 0.00000 -0.00099 -0.00099 -1.20240 D35 0.89160 -0.00001 0.00000 -0.00106 -0.00106 0.89054 D36 2.99612 -0.00001 0.00000 -0.00102 -0.00102 2.99510 D37 0.92749 -0.00004 0.00000 0.00007 0.00007 0.92756 D38 -2.12483 0.00000 0.00000 0.00009 0.00009 -2.12475 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004052 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-1.217603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963775 -1.268837 0.840795 2 1 0 -1.941545 -1.993811 0.030991 3 1 0 -1.565612 -1.744265 1.736303 4 1 0 -2.994120 -0.974138 1.029006 5 6 0 -1.135260 -0.050883 0.496562 6 1 0 -1.239233 0.721109 1.265087 7 6 0 0.380086 -0.334200 0.353411 8 1 0 0.751006 -0.592501 1.354172 9 6 0 1.114012 0.868179 -0.180783 10 1 0 0.075357 1.495115 -0.774709 11 1 0 1.784357 0.639035 -1.004044 12 6 0 1.646879 1.843466 0.829299 13 1 0 2.467390 1.395393 1.397809 14 1 0 2.024968 2.745182 0.350756 15 1 0 0.874026 2.138542 1.540858 16 8 0 -1.617679 0.468086 -0.727557 17 8 0 -1.073750 1.732103 -0.906907 18 1 0 2.115951 -1.875399 -1.318669 19 8 0 0.496486 -1.469943 -0.481223 20 8 0 1.846696 -1.921858 -0.396302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087136 0.000000 3 H 1.089266 1.763998 0.000000 4 H 1.088063 1.773043 1.770311 0.000000 5 C 1.512728 2.154489 2.142360 2.142722 0.000000 6 H 2.159831 3.063826 2.531134 2.451372 1.094264 7 C 2.569976 2.871974 2.772439 3.500174 1.548236 8 H 2.844472 3.311240 2.615207 3.778538 2.141692 9 C 3.883714 4.191929 4.204815 4.662024 2.522438 10 H 3.795700 4.109702 4.414923 4.332699 2.339194 11 H 4.592592 4.678197 4.940842 5.437781 3.354395 12 C 4.766905 5.314017 4.900466 5.433014 3.382242 13 H 5.200347 5.726570 5.122220 5.964795 3.985354 14 H 5.680014 6.188177 5.913302 6.283678 4.222118 15 H 4.489258 5.223359 4.589796 4.991325 3.149820 16 O 2.365674 2.596386 3.311769 2.657087 1.414398 17 O 3.585003 3.938928 4.394727 3.841786 2.269922 18 H 4.655681 4.277719 4.785808 5.695320 4.146600 19 O 2.800189 2.545741 3.040546 3.835485 2.373265 20 O 4.059130 3.812942 4.027827 5.134508 3.631778 6 7 8 9 10 6 H 0.000000 7 C 2.137060 0.000000 8 H 2.386328 1.098100 0.000000 9 C 2.765851 1.506560 2.149754 0.000000 10 H 2.547155 2.170692 3.057249 1.350778 0.000000 11 H 3.781242 2.182166 2.854063 1.086107 1.925136 12 C 3.127177 2.563876 2.648020 1.501798 2.272415 13 H 3.769791 2.905012 2.626709 2.145119 3.232893 14 H 3.948149 3.491166 3.710788 2.153025 2.574942 15 H 2.559498 2.787195 2.740178 2.153012 2.532532 16 O 2.043985 2.408987 3.327027 2.814458 1.980753 17 O 2.401469 2.823410 3.721020 2.461692 1.180714 18 H 4.967385 2.860834 3.263890 3.134627 3.977472 19 O 3.295911 1.414240 2.050209 2.436887 3.009161 20 O 4.389584 2.287722 2.455989 2.892677 3.867368 11 12 13 14 15 11 H 0.000000 12 C 2.197885 0.000000 13 H 2.609120 1.094171 0.000000 14 H 2.515796 1.088599 1.764649 0.000000 15 H 3.090914 1.091186 1.763956 1.763242 0.000000 16 O 3.417531 3.869471 4.697325 4.429086 3.760947 17 O 3.061537 3.229340 4.238486 3.494296 3.154454 18 H 2.555646 4.320156 4.266244 4.913759 5.082420 19 O 2.525816 3.744269 3.952894 4.560233 4.153614 20 O 2.632757 3.964806 3.822074 4.729814 4.602773 16 17 18 19 20 16 O 0.000000 17 O 1.387719 0.000000 18 H 4.447621 4.832992 0.000000 19 O 2.878599 3.591650 1.867720 0.000000 20 O 4.221783 4.705438 0.961986 1.426361 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947240 -1.289550 0.822649 2 1 0 -1.898360 -2.016323 0.015631 3 1 0 -1.552440 -1.754008 1.725374 4 1 0 -2.986048 -1.015572 0.994974 5 6 0 -1.139014 -0.055824 0.486440 6 1 0 -1.269979 0.716150 1.250847 7 6 0 0.383752 -0.308300 0.366144 8 1 0 0.745328 -0.555925 1.373004 9 6 0 1.100498 0.907340 -0.161320 10 1 0 0.057916 1.510981 -0.772254 11 1 0 1.787296 0.689597 -0.974048 12 6 0 1.598487 1.896399 0.853158 13 1 0 2.419688 1.467014 1.434938 14 1 0 1.964878 2.804280 0.377179 15 1 0 0.809481 2.177616 1.552496 16 8 0 -1.614166 0.449450 -0.746221 17 8 0 -1.093777 1.723860 -0.921830 18 1 0 2.175020 -1.818402 -1.275601 19 8 0 0.535574 -1.443888 -0.462992 20 8 0 1.893409 -1.867647 -0.357076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6847700 1.4877862 0.9896352 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2274432247 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2155780605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 -0.000135 0.000716 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.818150280 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000025 -0.000000448 -0.000000814 2 1 -0.000000418 0.000000728 -0.000000992 3 1 -0.000000733 0.000000042 -0.000001220 4 1 0.000000102 0.000000233 -0.000001182 5 6 -0.000001278 0.000003412 -0.000002794 6 1 0.000001975 0.000000625 0.000001190 7 6 0.000000165 -0.000009156 -0.000003495 8 1 -0.000000324 0.000002254 0.000001198 9 6 0.000004645 0.000000154 0.000005656 10 1 -0.000004831 0.000001049 -0.000005727 11 1 -0.000000484 0.000001123 -0.000002706 12 6 0.000002663 -0.000002197 0.000002100 13 1 -0.000001192 -0.000000245 0.000001440 14 1 0.000000673 -0.000000553 0.000001018 15 1 -0.000002706 -0.000000677 0.000000106 16 8 0.000002385 0.000008705 0.000000355 17 8 -0.000003475 -0.000007742 0.000000896 18 1 0.000003249 -0.000000349 -0.000000036 19 8 -0.000002129 0.000006715 0.000003548 20 8 0.000001737 -0.000003672 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009156 RMS 0.000002974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023536 RMS 0.000004802 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20773 0.00170 0.00211 0.00267 0.00521 Eigenvalues --- 0.00951 0.01154 0.02360 0.02965 0.03810 Eigenvalues --- 0.04375 0.04391 0.04555 0.05465 0.05574 Eigenvalues --- 0.05641 0.06257 0.06395 0.07395 0.09689 Eigenvalues --- 0.11074 0.11864 0.12353 0.12951 0.13858 Eigenvalues --- 0.14638 0.14964 0.16121 0.17765 0.18033 Eigenvalues --- 0.18512 0.23231 0.23312 0.24328 0.25264 Eigenvalues --- 0.26847 0.28263 0.29274 0.30388 0.30820 Eigenvalues --- 0.31773 0.32816 0.32906 0.33048 0.33279 Eigenvalues --- 0.33582 0.33633 0.34085 0.34187 0.40472 Eigenvalues --- 0.47986 0.49063 0.61960 1.25886 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93496 -0.14337 -0.12165 -0.09697 -0.09169 D26 D37 A9 D21 A8 1 -0.07297 -0.07137 0.06496 0.06399 0.06052 RFO step: Lambda0=9.502313936D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020517 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R3 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 R4 2.85864 0.00000 0.00000 0.00000 0.00000 2.85864 R5 2.06786 0.00000 0.00000 0.00001 0.00001 2.06786 R6 2.92574 0.00001 0.00000 0.00001 0.00001 2.92575 R7 2.67283 0.00001 0.00000 -0.00001 -0.00001 2.67282 R8 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 R9 2.84699 0.00000 0.00000 0.00001 0.00001 2.84700 R10 2.67253 0.00000 0.00000 -0.00002 -0.00002 2.67250 R11 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 R12 2.83799 0.00000 0.00000 0.00000 0.00000 2.83799 R13 2.23123 -0.00001 0.00000 0.00008 0.00008 2.23131 R14 2.06768 0.00000 0.00000 0.00000 0.00000 2.06768 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.06204 0.00000 0.00000 0.00001 0.00001 2.06205 R17 2.62241 -0.00001 0.00000 -0.00006 -0.00006 2.62235 R18 1.81789 0.00000 0.00000 0.00001 0.00001 1.81790 R19 2.69543 0.00001 0.00000 0.00001 0.00001 2.69544 A1 1.89005 0.00000 0.00000 0.00000 0.00000 1.89004 A2 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A3 1.93501 0.00000 0.00000 -0.00002 -0.00002 1.93499 A4 1.89880 0.00000 0.00000 0.00001 0.00001 1.89880 A5 1.91590 0.00000 0.00000 0.00001 0.00001 1.91591 A6 1.91764 0.00000 0.00000 0.00001 0.00001 1.91765 A7 1.93495 0.00000 0.00000 0.00002 0.00002 1.93497 A8 1.99299 -0.00001 0.00000 -0.00001 -0.00001 1.99298 A9 1.88132 -0.00001 0.00000 -0.00001 -0.00001 1.88131 A10 1.86193 0.00000 0.00000 -0.00004 -0.00004 1.86189 A11 1.89291 0.00000 0.00000 0.00001 0.00001 1.89292 A12 1.89753 0.00002 0.00000 0.00004 0.00004 1.89757 A13 1.86438 0.00000 0.00000 -0.00005 -0.00005 1.86433 A14 1.94286 0.00001 0.00000 -0.00001 -0.00001 1.94285 A15 1.85676 0.00000 0.00000 0.00006 0.00006 1.85682 A16 1.92445 0.00000 0.00000 -0.00003 -0.00003 1.92442 A17 1.89773 0.00000 0.00000 0.00001 0.00001 1.89774 A18 1.97314 0.00000 0.00000 0.00002 0.00002 1.97317 A19 1.98347 0.00000 0.00000 0.00002 0.00002 1.98349 A20 2.04054 -0.00001 0.00000 -0.00006 -0.00006 2.04048 A21 2.01289 0.00000 0.00000 0.00004 0.00004 2.01293 A22 1.92794 0.00000 0.00000 0.00001 0.00001 1.92794 A23 1.94496 0.00000 0.00000 0.00002 0.00002 1.94498 A24 1.94217 0.00000 0.00000 -0.00004 -0.00004 1.94212 A25 1.88300 0.00000 0.00000 0.00002 0.00002 1.88302 A26 1.87869 0.00000 0.00000 0.00000 0.00000 1.87868 A27 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A28 1.88849 0.00002 0.00000 0.00002 0.00002 1.88851 A29 1.75603 0.00000 0.00000 0.00000 0.00000 1.75603 A30 1.87257 0.00000 0.00000 0.00000 0.00000 1.87257 A31 1.76457 0.00000 0.00000 0.00004 0.00004 1.76461 D1 3.04079 0.00000 0.00000 -0.00014 -0.00014 3.04065 D2 -1.13878 -0.00001 0.00000 -0.00018 -0.00018 -1.13896 D3 0.97148 0.00000 0.00000 -0.00015 -0.00015 0.97133 D4 -1.15494 0.00000 0.00000 -0.00014 -0.00014 -1.15509 D5 0.94867 -0.00001 0.00000 -0.00019 -0.00019 0.94849 D6 3.05893 0.00000 0.00000 -0.00016 -0.00016 3.05877 D7 0.93248 0.00000 0.00000 -0.00013 -0.00013 0.93236 D8 3.03610 -0.00001 0.00000 -0.00017 -0.00017 3.03593 D9 -1.13682 0.00000 0.00000 -0.00014 -0.00014 -1.13697 D10 -1.18279 0.00000 0.00000 -0.00013 -0.00013 -1.18292 D11 2.99864 0.00000 0.00000 -0.00005 -0.00005 2.99859 D12 0.84204 0.00000 0.00000 -0.00011 -0.00011 0.84193 D13 0.96105 0.00000 0.00000 -0.00014 -0.00014 0.96091 D14 -1.14070 0.00000 0.00000 -0.00006 -0.00006 -1.14076 D15 2.98588 0.00000 0.00000 -0.00012 -0.00012 2.98576 D16 2.99916 0.00000 0.00000 -0.00013 -0.00013 2.99903 D17 0.89740 0.00001 0.00000 -0.00005 -0.00005 0.89735 D18 -1.25920 0.00000 0.00000 -0.00011 -0.00011 -1.25931 D19 2.91797 0.00000 0.00000 0.00003 0.00003 2.91800 D20 0.82192 0.00000 0.00000 0.00001 0.00001 0.82193 D21 -1.19625 0.00000 0.00000 0.00003 0.00003 -1.19622 D22 -2.29748 0.00000 0.00000 0.00006 0.00006 -2.29742 D23 1.57284 0.00000 0.00000 0.00004 0.00004 1.57288 D24 1.91971 0.00000 0.00000 0.00015 0.00015 1.91986 D25 -0.49316 0.00000 0.00000 0.00013 0.00013 -0.49302 D26 -0.20868 0.00000 0.00000 0.00014 0.00014 -0.20853 D27 -2.62154 0.00000 0.00000 0.00013 0.00013 -2.62142 D28 -2.92757 0.00001 0.00000 0.00029 0.00029 -2.92728 D29 -0.92530 0.00000 0.00000 0.00027 0.00027 -0.92503 D30 1.21801 0.00000 0.00000 0.00025 0.00025 1.21826 D31 1.19836 0.00000 0.00000 -0.00039 -0.00039 1.19797 D32 -2.99189 0.00000 0.00000 -0.00035 -0.00035 -2.99223 D33 -0.88732 0.00000 0.00000 -0.00036 -0.00036 -0.88768 D34 -1.20240 0.00000 0.00000 -0.00039 -0.00039 -1.20279 D35 0.89054 0.00000 0.00000 -0.00035 -0.00035 0.89019 D36 2.99510 0.00000 0.00000 -0.00036 -0.00036 2.99474 D37 0.92756 0.00001 0.00000 0.00003 0.00003 0.92759 D38 -2.12475 0.00000 0.00000 0.00039 0.00039 -2.12435 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.981740D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5127 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5482 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4144 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5066 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4142 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0861 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5018 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1807 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3877 -DE/DX = 0.0 ! ! R18 R(18,20) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4264 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2918 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1979 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8678 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.793 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.773 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8729 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8644 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1902 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.7917 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.6806 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4558 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.7206 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8213 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.3179 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.3845 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2628 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.7322 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.0527 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.6444 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.9146 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.3299 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.4626 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.4382 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.278 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.8882 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6407 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9784 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.2025 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.6129 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.2904 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.1026 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.2243 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.2473 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.6617 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.1734 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.355 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.264 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.4274 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.9558 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.1352 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.7689 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.8093 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.2451 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.0644 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.3574 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 171.0784 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 171.8392 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.4174 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.1468 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 167.1871 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.0928 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.5399 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -131.636 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 90.1168 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 109.9914 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -28.2558 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -11.9563 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -150.2034 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -167.7375 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -53.0157 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 69.7868 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 68.6611 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.4224 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -50.8398 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -68.8924 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 51.0241 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.6067 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.1453 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -121.7389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963775 -1.268837 0.840795 2 1 0 -1.941545 -1.993811 0.030991 3 1 0 -1.565612 -1.744265 1.736303 4 1 0 -2.994120 -0.974138 1.029006 5 6 0 -1.135260 -0.050883 0.496562 6 1 0 -1.239233 0.721109 1.265087 7 6 0 0.380086 -0.334200 0.353411 8 1 0 0.751006 -0.592501 1.354172 9 6 0 1.114012 0.868179 -0.180783 10 1 0 0.075357 1.495115 -0.774709 11 1 0 1.784357 0.639035 -1.004044 12 6 0 1.646879 1.843466 0.829299 13 1 0 2.467390 1.395393 1.397809 14 1 0 2.024968 2.745182 0.350756 15 1 0 0.874026 2.138542 1.540858 16 8 0 -1.617679 0.468086 -0.727557 17 8 0 -1.073750 1.732103 -0.906907 18 1 0 2.115951 -1.875399 -1.318669 19 8 0 0.496486 -1.469943 -0.481223 20 8 0 1.846696 -1.921858 -0.396302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087136 0.000000 3 H 1.089266 1.763998 0.000000 4 H 1.088063 1.773043 1.770311 0.000000 5 C 1.512728 2.154489 2.142360 2.142722 0.000000 6 H 2.159831 3.063826 2.531134 2.451372 1.094264 7 C 2.569976 2.871974 2.772439 3.500174 1.548236 8 H 2.844472 3.311240 2.615207 3.778538 2.141692 9 C 3.883714 4.191929 4.204815 4.662024 2.522438 10 H 3.795700 4.109702 4.414923 4.332699 2.339194 11 H 4.592592 4.678197 4.940842 5.437781 3.354395 12 C 4.766905 5.314017 4.900466 5.433014 3.382242 13 H 5.200347 5.726570 5.122220 5.964795 3.985354 14 H 5.680014 6.188177 5.913302 6.283678 4.222118 15 H 4.489258 5.223359 4.589796 4.991325 3.149820 16 O 2.365674 2.596386 3.311769 2.657087 1.414398 17 O 3.585003 3.938928 4.394727 3.841786 2.269922 18 H 4.655681 4.277719 4.785808 5.695320 4.146600 19 O 2.800189 2.545741 3.040546 3.835485 2.373265 20 O 4.059130 3.812942 4.027827 5.134508 3.631778 6 7 8 9 10 6 H 0.000000 7 C 2.137060 0.000000 8 H 2.386328 1.098100 0.000000 9 C 2.765851 1.506560 2.149754 0.000000 10 H 2.547155 2.170692 3.057249 1.350778 0.000000 11 H 3.781242 2.182166 2.854063 1.086107 1.925136 12 C 3.127177 2.563876 2.648020 1.501798 2.272415 13 H 3.769791 2.905012 2.626709 2.145119 3.232893 14 H 3.948149 3.491166 3.710788 2.153025 2.574942 15 H 2.559498 2.787195 2.740178 2.153012 2.532532 16 O 2.043985 2.408987 3.327027 2.814458 1.980753 17 O 2.401469 2.823410 3.721020 2.461692 1.180714 18 H 4.967385 2.860834 3.263890 3.134627 3.977472 19 O 3.295911 1.414240 2.050209 2.436887 3.009161 20 O 4.389584 2.287722 2.455989 2.892677 3.867368 11 12 13 14 15 11 H 0.000000 12 C 2.197885 0.000000 13 H 2.609120 1.094171 0.000000 14 H 2.515796 1.088599 1.764649 0.000000 15 H 3.090914 1.091186 1.763956 1.763242 0.000000 16 O 3.417531 3.869471 4.697325 4.429086 3.760947 17 O 3.061537 3.229340 4.238486 3.494296 3.154454 18 H 2.555646 4.320156 4.266244 4.913759 5.082420 19 O 2.525816 3.744269 3.952894 4.560233 4.153614 20 O 2.632757 3.964806 3.822074 4.729814 4.602773 16 17 18 19 20 16 O 0.000000 17 O 1.387719 0.000000 18 H 4.447621 4.832992 0.000000 19 O 2.878599 3.591650 1.867720 0.000000 20 O 4.221783 4.705438 0.961986 1.426361 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947240 -1.289550 0.822649 2 1 0 -1.898360 -2.016323 0.015631 3 1 0 -1.552440 -1.754008 1.725374 4 1 0 -2.986048 -1.015572 0.994974 5 6 0 -1.139014 -0.055824 0.486440 6 1 0 -1.269979 0.716150 1.250847 7 6 0 0.383752 -0.308300 0.366144 8 1 0 0.745328 -0.555925 1.373004 9 6 0 1.100498 0.907340 -0.161320 10 1 0 0.057916 1.510981 -0.772254 11 1 0 1.787296 0.689597 -0.974048 12 6 0 1.598487 1.896399 0.853158 13 1 0 2.419688 1.467014 1.434938 14 1 0 1.964878 2.804280 0.377179 15 1 0 0.809481 2.177616 1.552496 16 8 0 -1.614166 0.449450 -0.746221 17 8 0 -1.093777 1.723860 -0.921830 18 1 0 2.175020 -1.818402 -1.275601 19 8 0 0.535574 -1.443888 -0.462992 20 8 0 1.893409 -1.867647 -0.357076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6847700 1.4877862 0.9896352 ********************************************************************** 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 -- -19.32394 -19.32194 -19.32153 -19.30866 -10.35907 Alpha occ. eigenvalues -- -10.35837 -10.31618 -10.29518 -10.28555 -1.25378 Alpha occ. eigenvalues -- -1.24593 -1.03898 -0.99468 -0.91204 -0.85195 Alpha occ. eigenvalues -- -0.79576 -0.72221 -0.70003 -0.65706 -0.61668 Alpha occ. eigenvalues -- -0.59697 -0.57601 -0.56313 -0.53496 -0.53043 Alpha occ. eigenvalues -- -0.51831 -0.50640 -0.49004 -0.47988 -0.47084 Alpha occ. eigenvalues -- -0.45265 -0.44231 -0.42454 -0.40855 -0.36411 Alpha occ. eigenvalues -- -0.35169 -0.30423 Alpha virt. eigenvalues -- 0.02726 0.03141 0.03634 0.04277 0.05124 Alpha virt. eigenvalues -- 0.05460 0.05682 0.06527 0.06944 0.07882 Alpha virt. eigenvalues -- 0.08243 0.09044 0.10515 0.10798 0.10953 Alpha virt. eigenvalues -- 0.11116 0.11638 0.12392 0.12649 0.13219 Alpha virt. eigenvalues -- 0.13461 0.13908 0.14361 0.14656 0.15117 Alpha virt. eigenvalues -- 0.15445 0.15801 0.15900 0.16649 0.17354 Alpha virt. eigenvalues -- 0.18188 0.19524 0.19825 0.20478 0.20976 Alpha virt. eigenvalues -- 0.21689 0.22089 0.22891 0.23019 0.23263 Alpha virt. eigenvalues -- 0.23724 0.24186 0.24409 0.24841 0.25439 Alpha virt. eigenvalues -- 0.25981 0.26577 0.26976 0.27749 0.27785 Alpha virt. eigenvalues -- 0.28467 0.28883 0.29329 0.30000 0.30625 Alpha virt. eigenvalues -- 0.31330 0.31501 0.32253 0.32861 0.33225 Alpha virt. eigenvalues -- 0.33875 0.34581 0.35111 0.35780 0.36026 Alpha virt. eigenvalues -- 0.36475 0.36920 0.37604 0.37926 0.38387 Alpha virt. eigenvalues -- 0.39052 0.39327 0.39365 0.39571 0.39917 Alpha virt. eigenvalues -- 0.41049 0.41467 0.41949 0.42242 0.42958 Alpha virt. eigenvalues -- 0.43210 0.43583 0.43991 0.44871 0.45343 Alpha virt. eigenvalues -- 0.45562 0.46011 0.46120 0.47261 0.47543 Alpha virt. eigenvalues -- 0.48283 0.48493 0.48774 0.49658 0.50146 Alpha virt. eigenvalues -- 0.50550 0.51409 0.52290 0.52601 0.52670 Alpha virt. eigenvalues -- 0.54605 0.54742 0.54972 0.55461 0.56089 Alpha virt. eigenvalues -- 0.56354 0.56747 0.57547 0.57725 0.58586 Alpha virt. eigenvalues -- 0.59075 0.60158 0.60506 0.61083 0.61464 Alpha virt. eigenvalues -- 0.62298 0.62884 0.63357 0.63542 0.63972 Alpha virt. eigenvalues -- 0.64470 0.66463 0.67228 0.67766 0.69222 Alpha virt. eigenvalues -- 0.70541 0.70946 0.71967 0.72467 0.73381 Alpha virt. eigenvalues -- 0.74312 0.74350 0.74870 0.76060 0.76116 Alpha virt. eigenvalues -- 0.76815 0.77586 0.78374 0.79143 0.79909 Alpha virt. eigenvalues -- 0.81067 0.81517 0.81790 0.82605 0.82945 Alpha virt. eigenvalues -- 0.83839 0.85353 0.85923 0.86765 0.87007 Alpha virt. eigenvalues -- 0.87614 0.88107 0.88602 0.89576 0.90031 Alpha virt. eigenvalues -- 0.90880 0.91392 0.91639 0.91775 0.93217 Alpha virt. eigenvalues -- 0.93888 0.94216 0.94512 0.95429 0.96089 Alpha virt. eigenvalues -- 0.96127 0.97210 0.97794 0.98533 0.99088 Alpha virt. eigenvalues -- 0.99655 1.00320 1.00901 1.01171 1.01719 Alpha virt. eigenvalues -- 1.03229 1.03621 1.04365 1.04758 1.04919 Alpha virt. eigenvalues -- 1.05802 1.06503 1.06962 1.07500 1.09249 Alpha virt. eigenvalues -- 1.09668 1.10057 1.10262 1.11546 1.12276 Alpha virt. eigenvalues -- 1.12691 1.14070 1.14233 1.14918 1.15612 Alpha virt. eigenvalues -- 1.16068 1.16411 1.17290 1.17472 1.17698 Alpha virt. eigenvalues -- 1.18917 1.19464 1.21004 1.22020 1.22526 Alpha virt. eigenvalues -- 1.23899 1.24628 1.25785 1.25965 1.26495 Alpha virt. eigenvalues -- 1.27806 1.28293 1.28998 1.29960 1.30661 Alpha virt. eigenvalues -- 1.31453 1.32233 1.33718 1.34449 1.35906 Alpha virt. eigenvalues -- 1.36115 1.36512 1.37989 1.38842 1.39026 Alpha virt. eigenvalues -- 1.40078 1.41107 1.41297 1.41569 1.42918 Alpha virt. eigenvalues -- 1.43445 1.44753 1.45163 1.46084 1.46715 Alpha virt. eigenvalues -- 1.47879 1.48552 1.49215 1.50323 1.51187 Alpha virt. eigenvalues -- 1.51505 1.51875 1.52863 1.53798 1.54344 Alpha virt. eigenvalues -- 1.54596 1.55775 1.56205 1.57411 1.58038 Alpha virt. eigenvalues -- 1.58917 1.59497 1.59754 1.60128 1.60794 Alpha virt. eigenvalues -- 1.61511 1.62627 1.63446 1.63749 1.64616 Alpha virt. eigenvalues -- 1.65563 1.66145 1.67724 1.68963 1.69375 Alpha virt. eigenvalues -- 1.69511 1.70921 1.71698 1.72320 1.72842 Alpha virt. eigenvalues -- 1.73280 1.74127 1.74994 1.76009 1.76908 Alpha virt. eigenvalues -- 1.77589 1.79087 1.79526 1.80132 1.81099 Alpha virt. eigenvalues -- 1.81931 1.82473 1.83068 1.84681 1.85406 Alpha virt. eigenvalues -- 1.85762 1.87279 1.87595 1.88314 1.90383 Alpha virt. eigenvalues -- 1.90846 1.91488 1.93462 1.94655 1.95888 Alpha virt. eigenvalues -- 1.96937 1.97756 1.98765 1.99121 2.01066 Alpha virt. eigenvalues -- 2.02148 2.03917 2.04314 2.05582 2.08187 Alpha virt. eigenvalues -- 2.08879 2.09944 2.11239 2.11713 2.11873 Alpha virt. eigenvalues -- 2.12426 2.13352 2.14029 2.15042 2.15365 Alpha virt. eigenvalues -- 2.16704 2.18151 2.19156 2.21241 2.21924 Alpha virt. eigenvalues -- 2.22286 2.23742 2.26057 2.27905 2.28868 Alpha virt. eigenvalues -- 2.29821 2.30634 2.31514 2.34100 2.34496 Alpha virt. eigenvalues -- 2.35919 2.36961 2.37987 2.38639 2.40167 Alpha virt. eigenvalues -- 2.40926 2.41715 2.42801 2.44618 2.46659 Alpha virt. eigenvalues -- 2.46923 2.48269 2.49266 2.51132 2.54211 Alpha virt. eigenvalues -- 2.55724 2.58450 2.59753 2.60284 2.61326 Alpha virt. eigenvalues -- 2.62388 2.64254 2.65899 2.66645 2.68392 Alpha virt. eigenvalues -- 2.70721 2.71957 2.75453 2.76907 2.77493 Alpha virt. eigenvalues -- 2.81076 2.81450 2.82077 2.83886 2.85291 Alpha virt. eigenvalues -- 2.88077 2.88895 2.91083 2.91339 2.93497 Alpha virt. eigenvalues -- 2.94292 2.95433 2.99047 3.00637 3.01694 Alpha virt. eigenvalues -- 3.03542 3.06088 3.08941 3.11744 3.15056 Alpha virt. eigenvalues -- 3.15658 3.16519 3.18322 3.20610 3.21020 Alpha virt. eigenvalues -- 3.23919 3.24514 3.26784 3.28219 3.28979 Alpha virt. eigenvalues -- 3.31178 3.32865 3.34894 3.36478 3.38286 Alpha virt. eigenvalues -- 3.38864 3.40308 3.40758 3.41876 3.43719 Alpha virt. eigenvalues -- 3.44541 3.46864 3.47939 3.48168 3.49323 Alpha virt. eigenvalues -- 3.51064 3.51486 3.52460 3.53899 3.54393 Alpha virt. eigenvalues -- 3.55351 3.58494 3.59217 3.60913 3.62234 Alpha virt. eigenvalues -- 3.63828 3.64575 3.65685 3.66540 3.67133 Alpha virt. eigenvalues -- 3.69237 3.70040 3.71044 3.74173 3.74377 Alpha virt. eigenvalues -- 3.76096 3.77723 3.78307 3.79563 3.80181 Alpha virt. eigenvalues -- 3.81374 3.83054 3.85297 3.86976 3.87907 Alpha virt. eigenvalues -- 3.90645 3.91597 3.93920 3.94701 3.95400 Alpha virt. eigenvalues -- 3.95683 3.97907 3.98747 4.00194 4.01433 Alpha virt. eigenvalues -- 4.02621 4.03506 4.05307 4.06465 4.06890 Alpha virt. eigenvalues -- 4.08856 4.10079 4.11159 4.12729 4.13805 Alpha virt. eigenvalues -- 4.14874 4.16452 4.16851 4.18108 4.18833 Alpha virt. eigenvalues -- 4.19716 4.23560 4.24232 4.25310 4.27214 Alpha virt. eigenvalues -- 4.27922 4.28593 4.30621 4.32948 4.34833 Alpha virt. eigenvalues -- 4.35503 4.37911 4.39000 4.39971 4.41742 Alpha virt. eigenvalues -- 4.42236 4.43288 4.45550 4.48888 4.50164 Alpha virt. eigenvalues -- 4.51101 4.53289 4.56184 4.56432 4.57742 Alpha virt. eigenvalues -- 4.58101 4.59713 4.60463 4.62661 4.64498 Alpha virt. eigenvalues -- 4.65766 4.66754 4.66839 4.68743 4.69932 Alpha virt. eigenvalues -- 4.71932 4.74422 4.76609 4.77115 4.79414 Alpha virt. eigenvalues -- 4.82991 4.84275 4.85145 4.87369 4.89054 Alpha virt. eigenvalues -- 4.91408 4.93881 4.96253 4.96814 4.97716 Alpha virt. eigenvalues -- 4.98963 4.99799 5.00956 5.02334 5.03223 Alpha virt. eigenvalues -- 5.05763 5.07899 5.08538 5.11749 5.12429 Alpha virt. eigenvalues -- 5.14497 5.16453 5.17137 5.18284 5.18567 Alpha virt. eigenvalues -- 5.19771 5.20053 5.24272 5.24686 5.25606 Alpha virt. eigenvalues -- 5.27174 5.30101 5.31847 5.32520 5.35878 Alpha virt. eigenvalues -- 5.38122 5.39138 5.41378 5.45356 5.46921 Alpha virt. eigenvalues -- 5.48907 5.53378 5.53770 5.56429 5.57718 Alpha virt. eigenvalues -- 5.59524 5.62106 5.64747 5.66929 5.68576 Alpha virt. eigenvalues -- 5.75016 5.76385 5.80674 5.82559 5.87824 Alpha virt. eigenvalues -- 5.90919 5.92605 5.95454 5.96511 5.97205 Alpha virt. eigenvalues -- 6.00671 6.02081 6.09448 6.14166 6.19495 Alpha virt. eigenvalues -- 6.22247 6.29331 6.30369 6.31324 6.35091 Alpha virt. eigenvalues -- 6.38343 6.42093 6.44946 6.47189 6.49312 Alpha virt. eigenvalues -- 6.50051 6.53623 6.56091 6.56300 6.58360 Alpha virt. eigenvalues -- 6.61711 6.65898 6.66912 6.69668 6.72124 Alpha virt. eigenvalues -- 6.74430 6.76935 6.81273 6.86749 6.87456 Alpha virt. eigenvalues -- 6.90479 6.92041 6.95762 6.98454 7.00148 Alpha virt. eigenvalues -- 7.03381 7.04857 7.06418 7.09380 7.12688 Alpha virt. eigenvalues -- 7.13051 7.15580 7.19615 7.23452 7.23882 Alpha virt. eigenvalues -- 7.29132 7.36267 7.38122 7.41448 7.50219 Alpha virt. eigenvalues -- 7.52910 7.58790 7.61962 7.75989 7.84068 Alpha virt. eigenvalues -- 7.89932 7.97875 8.06006 8.19628 8.37650 Alpha virt. eigenvalues -- 8.46099 14.40576 15.19371 15.25794 15.65313 Alpha virt. eigenvalues -- 17.30316 17.72751 18.26555 18.57404 19.10330 Beta occ. eigenvalues -- -19.32394 -19.32151 -19.31989 -19.29802 -10.35920 Beta occ. eigenvalues -- -10.35797 -10.30876 -10.29541 -10.28556 -1.25035 Beta occ. eigenvalues -- -1.23630 -1.03719 -0.97776 -0.90056 -0.84625 Beta occ. eigenvalues -- -0.79382 -0.71254 -0.68849 -0.65497 -0.60795 Beta occ. eigenvalues -- -0.58860 -0.57124 -0.55650 -0.53013 -0.51994 Beta occ. eigenvalues -- -0.51019 -0.49380 -0.48844 -0.47366 -0.46407 Beta occ. eigenvalues -- -0.44820 -0.43092 -0.41623 -0.39462 -0.36096 Beta occ. eigenvalues -- -0.33523 Beta virt. eigenvalues -- -0.04342 0.02822 0.03258 0.03694 0.04455 Beta virt. eigenvalues -- 0.05179 0.05521 0.05796 0.06659 0.07040 Beta virt. eigenvalues -- 0.07941 0.08424 0.09105 0.10598 0.10868 Beta virt. eigenvalues -- 0.11038 0.11195 0.11779 0.12539 0.12739 Beta virt. eigenvalues -- 0.13288 0.13565 0.14228 0.14513 0.14733 Beta virt. eigenvalues -- 0.15223 0.15577 0.15911 0.15977 0.16802 Beta virt. eigenvalues -- 0.17459 0.18273 0.19607 0.20091 0.20644 Beta virt. eigenvalues -- 0.21083 0.21823 0.22266 0.23029 0.23240 Beta virt. eigenvalues -- 0.23372 0.23834 0.24299 0.24569 0.24995 Beta virt. eigenvalues -- 0.25609 0.26172 0.26716 0.27211 0.27878 Beta virt. eigenvalues -- 0.28059 0.28736 0.28955 0.29539 0.30130 Beta virt. eigenvalues -- 0.30754 0.31510 0.31613 0.32321 0.32914 Beta virt. eigenvalues -- 0.33400 0.33935 0.34703 0.35198 0.35886 Beta virt. eigenvalues -- 0.36120 0.36537 0.37017 0.37973 0.38082 Beta virt. eigenvalues -- 0.38556 0.39341 0.39423 0.39472 0.39728 Beta virt. eigenvalues -- 0.40070 0.41335 0.41823 0.42196 0.42343 Beta virt. eigenvalues -- 0.43141 0.43290 0.43686 0.44193 0.44989 Beta virt. eigenvalues -- 0.45456 0.45638 0.46151 0.46360 0.47346 Beta virt. eigenvalues -- 0.47647 0.48365 0.48598 0.48860 0.49730 Beta virt. eigenvalues -- 0.50277 0.50711 0.51538 0.52406 0.52694 Beta virt. eigenvalues -- 0.52969 0.54775 0.54860 0.55135 0.55722 Beta virt. eigenvalues -- 0.56196 0.56478 0.56824 0.57717 0.57789 Beta virt. eigenvalues -- 0.58777 0.59185 0.60269 0.60558 0.61141 Beta virt. eigenvalues -- 0.61655 0.62324 0.63005 0.63465 0.63710 Beta virt. eigenvalues -- 0.64121 0.64536 0.66530 0.67616 0.67833 Beta virt. eigenvalues -- 0.69361 0.70606 0.71014 0.72123 0.72526 Beta virt. eigenvalues -- 0.73464 0.74392 0.74398 0.75033 0.76156 Beta virt. eigenvalues -- 0.76239 0.76885 0.77681 0.78419 0.79225 Beta virt. eigenvalues -- 0.79959 0.81201 0.81618 0.81958 0.82686 Beta virt. eigenvalues -- 0.82964 0.83998 0.85424 0.86011 0.86853 Beta virt. eigenvalues -- 0.87099 0.87781 0.88215 0.88663 0.89667 Beta virt. eigenvalues -- 0.90156 0.90934 0.91435 0.91690 0.91838 Beta virt. eigenvalues -- 0.93261 0.93984 0.94302 0.94612 0.95515 Beta virt. eigenvalues -- 0.96222 0.96332 0.97287 0.97911 0.98601 Beta virt. eigenvalues -- 0.99185 0.99717 1.00473 1.01000 1.01201 Beta virt. eigenvalues -- 1.01947 1.03388 1.03671 1.04392 1.04823 Beta virt. eigenvalues -- 1.05078 1.05881 1.06563 1.07082 1.07656 Beta virt. eigenvalues -- 1.09319 1.09747 1.10198 1.10350 1.11717 Beta virt. eigenvalues -- 1.12366 1.12732 1.14196 1.14271 1.14965 Beta virt. eigenvalues -- 1.15705 1.16149 1.16462 1.17393 1.17554 Beta virt. eigenvalues -- 1.17747 1.18991 1.19535 1.21114 1.22102 Beta virt. eigenvalues -- 1.22586 1.24007 1.24679 1.25822 1.25995 Beta virt. eigenvalues -- 1.26543 1.27849 1.28392 1.29067 1.30139 Beta virt. eigenvalues -- 1.30704 1.31492 1.32314 1.33810 1.34575 Beta virt. eigenvalues -- 1.35943 1.36145 1.36588 1.38210 1.38896 Beta virt. eigenvalues -- 1.39204 1.40185 1.41173 1.41345 1.41626 Beta virt. eigenvalues -- 1.43119 1.43556 1.44863 1.45275 1.46143 Beta virt. eigenvalues -- 1.46847 1.47970 1.48726 1.49267 1.50400 Beta virt. eigenvalues -- 1.51379 1.51689 1.51987 1.52922 1.53850 Beta virt. eigenvalues -- 1.54443 1.54710 1.55875 1.56299 1.57512 Beta virt. eigenvalues -- 1.58108 1.59035 1.59687 1.59907 1.60249 Beta virt. eigenvalues -- 1.60849 1.61785 1.62689 1.63620 1.63827 Beta virt. eigenvalues -- 1.64706 1.65690 1.66539 1.67804 1.69112 Beta virt. eigenvalues -- 1.69434 1.69566 1.71066 1.71836 1.72445 Beta virt. eigenvalues -- 1.73048 1.73485 1.74336 1.75100 1.76462 Beta virt. eigenvalues -- 1.77004 1.77738 1.79241 1.79605 1.80290 Beta virt. eigenvalues -- 1.81274 1.82137 1.82537 1.83224 1.84837 Beta virt. eigenvalues -- 1.85523 1.85924 1.87618 1.87778 1.88462 Beta virt. eigenvalues -- 1.90539 1.90961 1.91553 1.93608 1.94850 Beta virt. eigenvalues -- 1.96009 1.97124 1.97977 1.98939 1.99394 Beta virt. eigenvalues -- 2.01331 2.02243 2.04043 2.04463 2.05799 Beta virt. eigenvalues -- 2.08415 2.09010 2.10030 2.11451 2.11868 Beta virt. eigenvalues -- 2.12031 2.12762 2.13427 2.14171 2.15155 Beta virt. eigenvalues -- 2.15661 2.17046 2.18302 2.19366 2.21417 Beta virt. eigenvalues -- 2.22191 2.22559 2.23975 2.26360 2.28055 Beta virt. eigenvalues -- 2.29049 2.30036 2.30829 2.31885 2.34289 Beta virt. eigenvalues -- 2.34664 2.36157 2.37306 2.38150 2.38865 Beta virt. eigenvalues -- 2.40372 2.41187 2.41990 2.42987 2.44898 Beta virt. eigenvalues -- 2.46830 2.47164 2.48447 2.49463 2.51352 Beta virt. eigenvalues -- 2.54384 2.56091 2.59189 2.60117 2.60491 Beta virt. eigenvalues -- 2.61637 2.62748 2.64457 2.66068 2.66801 Beta virt. eigenvalues -- 2.68491 2.70902 2.72109 2.75617 2.77060 Beta virt. eigenvalues -- 2.77754 2.81276 2.81653 2.82283 2.84172 Beta virt. eigenvalues -- 2.85473 2.88505 2.89130 2.91316 2.91624 Beta virt. eigenvalues -- 2.93698 2.94447 2.95686 2.99387 3.01482 Beta virt. eigenvalues -- 3.01907 3.03711 3.06422 3.09172 3.12024 Beta virt. eigenvalues -- 3.15154 3.15845 3.16641 3.18493 3.21046 Beta virt. eigenvalues -- 3.21199 3.24142 3.24685 3.27083 3.28604 Beta virt. eigenvalues -- 3.29325 3.31540 3.33094 3.35220 3.36700 Beta virt. eigenvalues -- 3.38600 3.39421 3.40692 3.41094 3.42294 Beta virt. eigenvalues -- 3.43945 3.44679 3.47202 3.48140 3.48618 Beta virt. eigenvalues -- 3.49597 3.51333 3.51768 3.52620 3.54087 Beta virt. eigenvalues -- 3.54796 3.55524 3.58689 3.59463 3.61387 Beta virt. eigenvalues -- 3.62515 3.64081 3.64820 3.66092 3.66880 Beta virt. eigenvalues -- 3.67461 3.69454 3.70222 3.71336 3.74368 Beta virt. eigenvalues -- 3.74684 3.76263 3.78396 3.78636 3.80329 Beta virt. eigenvalues -- 3.80342 3.81987 3.83267 3.85481 3.87360 Beta virt. eigenvalues -- 3.88128 3.91060 3.91839 3.94444 3.95046 Beta virt. eigenvalues -- 3.95610 3.95805 3.98089 3.98953 4.00278 Beta virt. eigenvalues -- 4.01566 4.02850 4.03843 4.05520 4.06708 Beta virt. eigenvalues -- 4.07209 4.09431 4.10349 4.11524 4.12949 Beta virt. eigenvalues -- 4.14637 4.15155 4.16631 4.17082 4.18405 Beta virt. eigenvalues -- 4.19126 4.20095 4.23695 4.24517 4.25688 Beta virt. eigenvalues -- 4.27741 4.28194 4.28885 4.30951 4.33434 Beta virt. eigenvalues -- 4.35037 4.36090 4.38179 4.39459 4.40159 Beta virt. eigenvalues -- 4.41936 4.42487 4.43520 4.45736 4.49008 Beta virt. eigenvalues -- 4.50345 4.51300 4.53557 4.56379 4.56641 Beta virt. eigenvalues -- 4.58106 4.58199 4.59837 4.60685 4.62808 Beta virt. eigenvalues -- 4.64716 4.65986 4.67068 4.67307 4.68980 Beta virt. eigenvalues -- 4.70102 4.72253 4.74779 4.76867 4.77395 Beta virt. eigenvalues -- 4.79549 4.83220 4.84538 4.85398 4.87817 Beta virt. eigenvalues -- 4.89306 4.91662 4.94206 4.96466 4.97065 Beta virt. eigenvalues -- 4.98004 4.99203 4.99927 5.01182 5.02554 Beta virt. eigenvalues -- 5.03474 5.06011 5.08085 5.08777 5.11942 Beta virt. eigenvalues -- 5.12488 5.14734 5.16763 5.17460 5.18488 Beta virt. eigenvalues -- 5.18752 5.20034 5.20308 5.24554 5.24936 Beta virt. eigenvalues -- 5.25859 5.27358 5.30281 5.32063 5.32767 Beta virt. eigenvalues -- 5.36140 5.38203 5.39480 5.41728 5.45472 Beta virt. eigenvalues -- 5.47473 5.49403 5.53678 5.54056 5.56671 Beta virt. eigenvalues -- 5.57922 5.59878 5.62382 5.65096 5.67145 Beta virt. eigenvalues -- 5.68836 5.75300 5.77106 5.81140 5.82946 Beta virt. eigenvalues -- 5.88125 5.91054 5.93403 5.95594 5.96617 Beta virt. eigenvalues -- 5.97543 6.00814 6.02415 6.09603 6.14497 Beta virt. eigenvalues -- 6.19588 6.22799 6.29542 6.30514 6.31841 Beta virt. eigenvalues -- 6.35390 6.39233 6.42608 6.45210 6.47686 Beta virt. eigenvalues -- 6.49774 6.50157 6.53962 6.56268 6.56568 Beta virt. eigenvalues -- 6.58520 6.62879 6.66201 6.67181 6.70972 Beta virt. eigenvalues -- 6.72650 6.74874 6.77077 6.81757 6.86956 Beta virt. eigenvalues -- 6.87578 6.90541 6.93881 6.95907 6.98664 Beta virt. eigenvalues -- 7.00266 7.03840 7.05694 7.07859 7.10914 Beta virt. eigenvalues -- 7.13076 7.13340 7.16031 7.20724 7.24027 Beta virt. eigenvalues -- 7.25556 7.29600 7.37190 7.38240 7.42730 Beta virt. eigenvalues -- 7.50261 7.54499 7.58958 7.63719 7.76022 Beta virt. eigenvalues -- 7.85082 7.90265 8.00102 8.07525 8.19653 Beta virt. eigenvalues -- 8.37669 8.46610 14.41930 15.19536 15.25942 Beta virt. eigenvalues -- 15.65333 17.30623 17.72834 18.26579 18.58184 Beta virt. eigenvalues -- 19.10356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238246 0.380871 0.380120 0.449562 -0.333162 -0.129293 2 H 0.380871 0.400692 -0.020035 -0.007247 -0.029075 -0.000513 3 H 0.380120 -0.020035 0.380014 0.000067 0.010805 -0.004965 4 H 0.449562 -0.007247 0.000067 0.419121 -0.051244 -0.037348 5 C -0.333162 -0.029075 0.010805 -0.051244 5.986992 0.358721 6 H -0.129293 -0.000513 -0.004965 -0.037348 0.358721 0.572503 7 C 0.045413 -0.024908 0.008838 -0.021165 -0.459883 -0.094323 8 H -0.002631 0.006549 -0.014916 -0.000126 0.017729 0.008760 9 C -0.037209 0.000113 0.006621 0.000045 0.123571 -0.005389 10 H 0.005891 0.000523 0.000753 -0.001946 -0.041287 0.013542 11 H -0.002377 -0.001365 0.000319 0.000467 0.039757 0.006979 12 C -0.001232 0.000824 -0.002864 0.000313 -0.048529 -0.011313 13 H 0.001648 0.000083 0.000176 -0.000198 -0.013900 -0.001274 14 H -0.000617 -0.000014 -0.000033 -0.000028 -0.001978 -0.006785 15 H -0.000358 -0.000038 -0.000620 0.001065 0.013050 0.010725 16 O 0.070891 0.010701 -0.002193 0.018392 -0.192093 -0.114543 17 O -0.010510 -0.001469 0.000660 -0.002798 -0.072412 0.017855 18 H 0.000316 0.000045 -0.000225 0.000154 0.003021 0.000419 19 O 0.046917 -0.006779 0.005741 0.008616 0.036558 -0.002896 20 O -0.009112 0.000570 -0.006619 -0.001459 -0.002822 0.003089 7 8 9 10 11 12 1 C 0.045413 -0.002631 -0.037209 0.005891 -0.002377 -0.001232 2 H -0.024908 0.006549 0.000113 0.000523 -0.001365 0.000824 3 H 0.008838 -0.014916 0.006621 0.000753 0.000319 -0.002864 4 H -0.021165 -0.000126 0.000045 -0.001946 0.000467 0.000313 5 C -0.459883 0.017729 0.123571 -0.041287 0.039757 -0.048529 6 H -0.094323 0.008760 -0.005389 0.013542 0.006979 -0.011313 7 C 6.516840 0.208188 -0.294966 0.050309 -0.364210 0.131454 8 H 0.208188 0.511115 -0.117586 0.011529 -0.025010 0.036999 9 C -0.294966 -0.117586 6.586993 0.142468 0.454641 -0.123467 10 H 0.050309 0.011529 0.142468 0.473701 -0.069452 -0.042140 11 H -0.364210 -0.025010 0.454641 -0.069452 0.758262 -0.112186 12 C 0.131454 0.036999 -0.123467 -0.042140 -0.112186 5.912068 13 H 0.007847 -0.003561 -0.002222 0.005072 -0.007126 0.405580 14 H 0.029646 0.001327 -0.014727 -0.018575 -0.035751 0.458301 15 H -0.052201 -0.004762 -0.005109 -0.019080 0.025777 0.321374 16 O 0.136298 -0.000131 0.042043 0.016429 0.014322 0.010123 17 O 0.093839 -0.008616 -0.274672 0.027660 -0.034146 0.021208 18 H -0.034920 0.000611 0.028313 -0.003237 0.014905 0.000463 19 O -0.284015 -0.046453 0.046879 0.022593 0.058137 -0.015371 20 O -0.084370 0.004565 -0.045303 -0.009765 0.012549 -0.003657 13 14 15 16 17 18 1 C 0.001648 -0.000617 -0.000358 0.070891 -0.010510 0.000316 2 H 0.000083 -0.000014 -0.000038 0.010701 -0.001469 0.000045 3 H 0.000176 -0.000033 -0.000620 -0.002193 0.000660 -0.000225 4 H -0.000198 -0.000028 0.001065 0.018392 -0.002798 0.000154 5 C -0.013900 -0.001978 0.013050 -0.192093 -0.072412 0.003021 6 H -0.001274 -0.006785 0.010725 -0.114543 0.017855 0.000419 7 C 0.007847 0.029646 -0.052201 0.136298 0.093839 -0.034920 8 H -0.003561 0.001327 -0.004762 -0.000131 -0.008616 0.000611 9 C -0.002222 -0.014727 -0.005109 0.042043 -0.274672 0.028313 10 H 0.005072 -0.018575 -0.019080 0.016429 0.027660 -0.003237 11 H -0.007126 -0.035751 0.025777 0.014322 -0.034146 0.014905 12 C 0.405580 0.458301 0.321374 0.010123 0.021208 0.000463 13 H 0.355848 0.006568 -0.017162 0.001297 -0.000613 0.000250 14 H 0.006568 0.413264 -0.030270 0.001456 -0.005373 0.000556 15 H -0.017162 -0.030270 0.418013 -0.006486 0.027742 -0.000352 16 O 0.001297 0.001456 -0.006486 8.798820 -0.292716 0.001680 17 O -0.000613 -0.005373 0.027742 -0.292716 9.046435 -0.000752 18 H 0.000250 0.000556 -0.000352 0.001680 -0.000752 0.621945 19 O 0.001758 -0.005790 0.005453 -0.029472 0.011710 0.041557 20 O -0.001199 0.002317 0.000114 -0.006152 -0.001109 0.155037 19 20 1 C 0.046917 -0.009112 2 H -0.006779 0.000570 3 H 0.005741 -0.006619 4 H 0.008616 -0.001459 5 C 0.036558 -0.002822 6 H -0.002896 0.003089 7 C -0.284015 -0.084370 8 H -0.046453 0.004565 9 C 0.046879 -0.045303 10 H 0.022593 -0.009765 11 H 0.058137 0.012549 12 C -0.015371 -0.003657 13 H 0.001758 -0.001199 14 H -0.005790 0.002317 15 H 0.005453 0.000114 16 O -0.029472 -0.006152 17 O 0.011710 -0.001109 18 H 0.041557 0.155037 19 O 8.859424 -0.215544 20 O -0.215544 8.507907 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.027153 0.002595 -0.006676 0.006792 -0.048858 -0.002164 2 H 0.002595 0.000818 -0.000278 0.000435 -0.007954 0.000166 3 H -0.006676 -0.000278 0.000952 -0.001051 0.010508 0.000013 4 H 0.006792 0.000435 -0.001051 0.001900 -0.012914 -0.000198 5 C -0.048858 -0.007954 0.010508 -0.012914 0.156234 -0.005072 6 H -0.002164 0.000166 0.000013 -0.000198 -0.005072 0.002247 7 C 0.020927 0.004553 -0.004183 0.003312 -0.054884 0.010514 8 H -0.000672 -0.000250 0.000446 0.000230 -0.000484 -0.001306 9 C -0.016607 -0.002598 0.001464 -0.001459 0.059265 -0.006674 10 H 0.001384 0.000236 -0.000469 0.000224 -0.006565 -0.000812 11 H -0.001328 -0.000174 0.000095 -0.000113 0.003796 0.000121 12 C 0.000295 0.000062 0.000114 -0.000012 -0.003907 0.000063 13 H -0.000071 0.000013 -0.000021 0.000003 -0.000020 0.000228 14 H -0.000016 -0.000005 0.000017 -0.000009 0.000343 0.000116 15 H 0.000073 -0.000024 0.000016 -0.000029 -0.000979 -0.000128 16 O 0.005031 0.000209 -0.000529 0.002846 -0.017642 -0.002963 17 O 0.009710 0.001366 -0.000339 0.000175 -0.024544 0.004586 18 H -0.000072 -0.000017 0.000002 -0.000004 0.000099 0.000028 19 O 0.002212 0.000217 -0.000250 0.000298 -0.005565 -0.000188 20 O 0.000496 0.000026 0.000014 0.000012 -0.001823 -0.000136 7 8 9 10 11 12 1 C 0.020927 -0.000672 -0.016607 0.001384 -0.001328 0.000295 2 H 0.004553 -0.000250 -0.002598 0.000236 -0.000174 0.000062 3 H -0.004183 0.000446 0.001464 -0.000469 0.000095 0.000114 4 H 0.003312 0.000230 -0.001459 0.000224 -0.000113 -0.000012 5 C -0.054884 -0.000484 0.059265 -0.006565 0.003796 -0.003907 6 H 0.010514 -0.001306 -0.006674 -0.000812 0.000121 0.000063 7 C 0.014126 0.013523 -0.103039 0.005061 -0.000540 0.016181 8 H 0.013523 0.014409 -0.002973 -0.001387 0.002085 0.001260 9 C -0.103039 -0.002973 0.811697 -0.024230 0.046912 -0.030158 10 H 0.005061 -0.001387 -0.024230 -0.099115 0.006949 0.003428 11 H -0.000540 0.002085 0.046912 0.006949 -0.044306 0.001805 12 C 0.016181 0.001260 -0.030158 0.003428 0.001805 -0.003027 13 H 0.001725 0.000246 -0.003510 -0.001074 0.000563 0.008596 14 H -0.000648 -0.000134 -0.005118 0.001602 0.000800 0.004232 15 H 0.002109 -0.000033 0.001264 0.002546 -0.001237 -0.002115 16 O -0.013456 0.000083 0.041602 -0.006603 0.002563 -0.000289 17 O 0.046293 0.001183 -0.160287 -0.008370 -0.011041 0.003893 18 H -0.000431 -0.000009 -0.000092 -0.000212 0.000116 0.000016 19 O 0.004610 -0.001231 -0.001469 0.000025 0.000573 -0.000705 20 O 0.004064 -0.000555 -0.002279 0.000016 0.000291 0.000053 13 14 15 16 17 18 1 C -0.000071 -0.000016 0.000073 0.005031 0.009710 -0.000072 2 H 0.000013 -0.000005 -0.000024 0.000209 0.001366 -0.000017 3 H -0.000021 0.000017 0.000016 -0.000529 -0.000339 0.000002 4 H 0.000003 -0.000009 -0.000029 0.002846 0.000175 -0.000004 5 C -0.000020 0.000343 -0.000979 -0.017642 -0.024544 0.000099 6 H 0.000228 0.000116 -0.000128 -0.002963 0.004586 0.000028 7 C 0.001725 -0.000648 0.002109 -0.013456 0.046293 -0.000431 8 H 0.000246 -0.000134 -0.000033 0.000083 0.001183 -0.000009 9 C -0.003510 -0.005118 0.001264 0.041602 -0.160287 -0.000092 10 H -0.001074 0.001602 0.002546 -0.006603 -0.008370 -0.000212 11 H 0.000563 0.000800 -0.001237 0.002563 -0.011041 0.000116 12 C 0.008596 0.004232 -0.002115 -0.000289 0.003893 0.000016 13 H 0.008438 0.001473 0.000641 -0.000273 0.000933 0.000019 14 H 0.001473 -0.001083 0.001039 0.000142 -0.000349 0.000004 15 H 0.000641 0.001039 0.001345 0.000246 -0.000240 -0.000009 16 O -0.000273 0.000142 0.000246 0.107577 -0.046417 0.000040 17 O 0.000933 -0.000349 -0.000240 -0.046417 0.569158 -0.000028 18 H 0.000019 0.000004 -0.000009 0.000040 -0.000028 0.000228 19 O -0.000001 0.000083 0.000058 0.001561 -0.000513 0.000452 20 O 0.000047 -0.000028 0.000020 0.000015 0.000002 -0.000023 19 20 1 C 0.002212 0.000496 2 H 0.000217 0.000026 3 H -0.000250 0.000014 4 H 0.000298 0.000012 5 C -0.005565 -0.001823 6 H -0.000188 -0.000136 7 C 0.004610 0.004064 8 H -0.001231 -0.000555 9 C -0.001469 -0.002279 10 H 0.000025 0.000016 11 H 0.000573 0.000291 12 C -0.000705 0.000053 13 H -0.000001 0.000047 14 H 0.000083 -0.000028 15 H 0.000058 0.000020 16 O 0.001561 0.000015 17 O -0.000513 0.000002 18 H 0.000452 -0.000023 19 O 0.001335 0.000016 20 O 0.000016 0.000582 Mulliken charges and spin densities: 1 2 1 C -1.093374 0.000202 2 H 0.290472 -0.000603 3 H 0.258355 -0.000155 4 H 0.225754 0.000440 5 C 0.656182 0.039032 6 H 0.416047 -0.001559 7 C 0.486288 -0.030182 8 H 0.416420 0.024430 9 C -0.511038 0.601711 10 H 0.435011 -0.127366 11 H 0.265507 0.007931 12 C -0.937949 -0.000215 13 H 0.261126 0.017959 14 H 0.206507 0.002463 15 H 0.313124 0.004560 16 O -0.478665 0.073744 17 O -0.541923 0.385171 18 H 0.170214 0.000108 19 O -0.539022 0.001519 20 O -0.299037 0.000811 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.318792 -0.000117 5 C 1.072229 0.037473 7 C 0.902708 -0.005751 9 C -0.245531 0.609642 12 C -0.157192 0.024767 16 O -0.478665 0.073744 17 O -0.106911 0.257806 19 O -0.539022 0.001519 20 O -0.128823 0.000918 Electronic spatial extent (au): = 1292.2077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1982 Y= -0.1191 Z= 1.5567 Tot= 2.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1071 YY= -58.3684 ZZ= -52.6932 XY= 4.6726 XZ= -7.0953 YZ= 3.5103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6158 YY= -3.6455 ZZ= 2.0297 XY= 4.6726 XZ= -7.0953 YZ= 3.5103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5571 YYY= -2.2635 ZZZ= -8.8045 XYY= 5.0947 XXY= -7.4290 XXZ= -6.5824 XZZ= 9.5823 YZZ= -9.1144 YYZ= -3.7267 XYZ= 3.6766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -704.8480 YYYY= -675.9225 ZZZZ= -227.8388 XXXY= -25.9432 XXXZ= -29.7172 YYYX= -2.7651 YYYZ= 11.7853 ZZZX= -11.8989 ZZZY= 8.7903 XXYY= -228.3488 XXZZ= -145.7372 YYZZ= -140.8638 XXYZ= 19.6751 YYXZ= -17.1664 ZZXY= -18.0200 N-N= 5.142155780605D+02 E-N=-2.195455976571D+03 KE= 4.949832030293D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00065 -0.73115 -0.26089 -0.24389 2 H(1) 0.00004 0.15712 0.05606 0.05241 3 H(1) -0.00018 -0.81947 -0.29241 -0.27335 4 H(1) 0.00022 0.98709 0.35222 0.32926 5 C(13) 0.00067 0.75376 0.26896 0.25143 6 H(1) 0.00019 0.84913 0.30299 0.28324 7 C(13) 0.00149 1.67290 0.59693 0.55802 8 H(1) 0.01454 64.99050 23.19023 21.67850 9 C(13) 0.07473 84.00751 29.97597 28.02189 10 H(1) -0.02324 -103.88647 -37.06927 -34.65280 11 H(1) -0.00227 -10.15976 -3.62525 -3.38893 12 C(13) -0.00860 -9.66348 -3.44817 -3.22339 13 H(1) 0.01572 70.26575 25.07256 23.43813 14 H(1) 0.00214 9.57681 3.41724 3.19448 15 H(1) 0.00357 15.96731 5.69753 5.32612 16 O(17) 0.02048 -12.41393 -4.42960 -4.14084 17 O(17) 0.03575 -21.67096 -7.73274 -7.22865 18 H(1) 0.00008 0.33795 0.12059 0.11273 19 O(17) 0.00024 -0.14795 -0.05279 -0.04935 20 O(17) -0.00089 0.53955 0.19252 0.17997 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000853 0.002242 -0.001389 2 Atom -0.000829 0.003331 -0.002502 3 Atom -0.000537 0.000936 -0.000399 4 Atom 0.000718 0.000125 -0.000843 5 Atom 0.042755 -0.018893 -0.023862 6 Atom -0.001172 -0.005426 0.006598 7 Atom 0.003398 0.006799 -0.010198 8 Atom -0.005835 0.001380 0.004455 9 Atom 0.225659 -0.088828 -0.136831 10 Atom 0.163767 -0.080239 -0.083528 11 Atom 0.008112 -0.032751 0.024639 12 Atom 0.003912 -0.008497 0.004585 13 Atom 0.001118 -0.002953 0.001835 14 Atom -0.000097 0.005861 -0.005764 15 Atom -0.005930 -0.002090 0.008020 16 Atom 0.394198 -0.223377 -0.170821 17 Atom 1.556665 -0.649232 -0.907433 18 Atom -0.001360 0.002852 -0.001492 19 Atom 0.000230 0.009693 -0.009923 20 Atom 0.002282 0.003327 -0.005609 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003283 -0.001613 -0.003887 2 Atom 0.002459 -0.000081 -0.000995 3 Atom 0.001675 -0.001076 -0.002541 4 Atom 0.002457 -0.001750 -0.002078 5 Atom -0.012139 0.008818 -0.010760 6 Atom 0.000537 -0.004674 -0.002180 7 Atom -0.013140 0.012453 -0.014958 8 Atom 0.000740 0.000042 -0.006424 9 Atom -0.382614 0.345441 -0.232594 10 Atom -0.087812 0.087104 -0.034681 11 Atom -0.022310 -0.026554 0.001381 12 Atom 0.002976 0.017194 0.006519 13 Atom 0.000790 0.007609 0.002332 14 Atom 0.007683 0.003421 0.004397 15 Atom -0.000717 0.000659 0.008020 16 Atom -0.157213 -0.122153 0.016993 17 Atom -0.801705 0.168347 -0.045656 18 Atom -0.002699 -0.000926 0.002360 19 Atom 0.004701 0.000736 0.007037 20 Atom 0.006807 -0.000575 0.000627 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -0.532 -0.190 -0.177 -0.2441 0.6041 0.7586 1 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.8625 -0.2223 0.4545 Bcc 0.0065 0.874 0.312 0.292 0.4432 0.7653 -0.4668 Baa -0.0028 -1.479 -0.528 -0.493 -0.3067 0.2723 0.9120 2 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 0.8585 -0.3346 0.3886 Bcc 0.0046 2.452 0.875 0.818 0.4110 0.9022 -0.1312 Baa -0.0024 -1.272 -0.454 -0.424 -0.1528 0.6480 0.7462 3 H(1) Bbb -0.0014 -0.757 -0.270 -0.252 0.8964 -0.2269 0.3807 Bcc 0.0038 2.029 0.724 0.677 0.4160 0.7271 -0.5462 Baa -0.0025 -1.342 -0.479 -0.448 -0.1384 0.6889 0.7115 4 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 0.7530 -0.3934 0.5274 Bcc 0.0043 2.298 0.820 0.767 0.6433 0.6088 -0.4643 Baa -0.0324 -4.351 -1.553 -1.451 0.0101 0.6278 0.7783 5 C(13) Bbb -0.0143 -1.915 -0.683 -0.639 0.2541 0.7512 -0.6092 Bcc 0.0467 6.267 2.236 2.090 0.9671 -0.2039 0.1520 Baa -0.0058 -3.114 -1.111 -1.039 0.0947 0.9739 0.2064 6 H(1) Bbb -0.0033 -1.755 -0.626 -0.585 0.9048 -0.1707 0.3901 Bcc 0.0091 4.868 1.737 1.624 -0.4152 -0.1498 0.8973 Baa -0.0201 -2.694 -0.961 -0.898 -0.2688 0.3648 0.8915 7 C(13) Bbb -0.0081 -1.092 -0.389 -0.364 0.7660 0.6421 -0.0318 Bcc 0.0282 3.785 1.351 1.263 -0.5840 0.6743 -0.4520 Baa -0.0060 -3.204 -1.143 -1.069 0.9670 -0.2153 -0.1361 8 H(1) Bbb -0.0035 -1.883 -0.672 -0.628 0.2532 0.7544 0.6056 Bcc 0.0095 5.087 1.815 1.697 -0.0277 -0.6201 0.7840 Baa -0.3467 -46.520 -16.599 -15.517 -0.0496 0.6274 0.7771 9 C(13) Bbb -0.3448 -46.268 -16.510 -15.433 0.6686 0.5989 -0.4408 Bcc 0.6915 92.788 33.109 30.951 0.7420 -0.4977 0.4492 Baa -0.1167 -62.266 -22.218 -20.770 -0.0400 0.6364 0.7703 10 H(1) Bbb -0.1041 -55.565 -19.827 -18.535 0.4171 0.7112 -0.5659 Bcc 0.2208 117.832 42.045 39.304 0.9080 -0.2987 0.2939 Baa -0.0441 -23.522 -8.393 -7.846 0.4550 0.8763 0.1582 11 H(1) Bbb -0.0029 -1.522 -0.543 -0.508 0.6335 -0.4434 0.6341 Bcc 0.0469 25.044 8.936 8.354 -0.6258 0.1883 0.7569 Baa -0.0143 -1.915 -0.683 -0.639 -0.5626 -0.4745 0.6770 12 C(13) Bbb -0.0086 -1.158 -0.413 -0.386 -0.4787 0.8546 0.2012 Bcc 0.0229 3.073 1.096 1.025 0.6741 0.2109 0.7079 Baa -0.0065 -3.456 -1.233 -1.153 -0.6572 -0.3078 0.6880 13 H(1) Bbb -0.0030 -1.611 -0.575 -0.537 -0.3438 0.9347 0.0898 Bcc 0.0095 5.067 1.808 1.690 0.6708 0.1775 0.7201 Baa -0.0075 -3.991 -1.424 -1.331 -0.2844 -0.1484 0.9472 14 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.7883 -0.5985 0.1429 Bcc 0.0128 6.824 2.435 2.276 0.5456 0.7873 0.2872 Baa -0.0072 -3.849 -1.373 -1.284 0.5940 0.7010 -0.3947 15 H(1) Bbb -0.0052 -2.792 -0.996 -0.931 0.8043 -0.5252 0.2778 Bcc 0.0124 6.641 2.370 2.215 0.0126 0.4825 0.8758 Baa -0.2631 19.039 6.794 6.351 0.2586 0.9514 0.1671 16 O(17) Bbb -0.1928 13.954 4.979 4.654 0.1452 -0.2093 0.9670 Bcc 0.4560 -32.993 -11.773 -11.005 0.9550 -0.2258 -0.1922 Baa -0.9238 66.847 23.853 22.298 -0.2133 -0.4813 0.8502 17 O(17) Bbb -0.9045 65.451 23.355 21.832 0.2315 0.8206 0.5225 Bcc 1.8283 -132.298 -47.207 -44.130 0.9492 -0.3083 0.0636 Baa -0.0028 -1.487 -0.531 -0.496 0.7049 0.5332 -0.4678 18 H(1) Bbb -0.0023 -1.252 -0.447 -0.418 0.5847 -0.0635 0.8087 Bcc 0.0051 2.739 0.977 0.914 -0.4015 0.8436 0.3566 Baa -0.0122 0.885 0.316 0.295 0.0639 -0.3174 0.9462 19 O(17) Bbb -0.0014 0.100 0.036 0.033 0.9411 -0.2962 -0.1629 Bcc 0.0136 -0.985 -0.351 -0.329 0.3319 0.9009 0.2798 Baa -0.0060 0.432 0.154 0.144 0.2892 -0.2734 0.9174 20 O(17) Bbb -0.0037 0.264 0.094 0.088 0.6745 -0.6218 -0.3980 Bcc 0.0096 -0.697 -0.249 -0.232 0.6793 0.7339 0.0046 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.9637749662,-1.2688371782,0.8407954837\H,-1.9415453403 ,-1.9938111962,0.0309911838\H,-1.5656118188,-1.7442653719,1.7363033386 \H,-2.9941199641,-0.9741379692,1.0290059077\C,-1.1352596307,-0.0508827 678,0.4965617263\H,-1.239233124,0.72110924,1.2650874704\C,0.380086,-0. 3341998483,0.3534105781\H,0.7510062162,-0.5925005746,1.3541716106\C,1. 1140121806,0.8681788253,-0.1807825218\H,0.0753566554,1.4951146643,-0.7 747085769\H,1.7843568837,0.6390352953,-1.0040440119\C,1.6468787378,1.8 434655511,0.8292993379\H,2.4673899278,1.3953928958,1.3978087408\H,2.02 49683431,2.7451818609,0.3507562467\H,0.8740261863,2.1385416688,1.54085 7764\O,-1.6176790108,0.4680856917,-0.7275568936\O,-1.0737501362,1.7321 027082,-0.9069071536\H,2.115951257,-1.8753992223,-1.3186685304\O,0.496 485851,-1.4699432037,-0.4812228293\O,1.8466957522,-1.9218580691,-0.396 3018712\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8181503\S2=0.75826 6\S2-1=0.\S2A=0.750038\RMSD=5.154e-09\RMSF=2.974e-06\Dipole=0.8724382, -0.0666337,0.5996825\Quadrupole=1.191802,-2.8692111,1.6774091,3.446466 8,-5.2044405,2.6537682\PG=C01 [X(C5H11O4)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 4 days 14 hours 38 minutes 25.1 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 00:47:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9637749662,-1.2688371782,0.8407954837 H,0,-1.9415453403,-1.9938111962,0.0309911838 H,0,-1.5656118188,-1.7442653719,1.7363033386 H,0,-2.9941199641,-0.9741379692,1.0290059077 C,0,-1.1352596307,-0.0508827678,0.4965617263 H,0,-1.239233124,0.72110924,1.2650874704 C,0,0.380086,-0.3341998483,0.3534105781 H,0,0.7510062162,-0.5925005746,1.3541716106 C,0,1.1140121806,0.8681788253,-0.1807825218 H,0,0.0753566554,1.4951146643,-0.7747085769 H,0,1.7843568837,0.6390352953,-1.0040440119 C,0,1.6468787378,1.8434655511,0.8292993379 H,0,2.4673899278,1.3953928958,1.3978087408 H,0,2.0249683431,2.7451818609,0.3507562467 H,0,0.8740261863,2.1385416688,1.540857764 O,0,-1.6176790108,0.4680856917,-0.7275568936 O,0,-1.0737501362,1.7321027082,-0.9069071536 H,0,2.115951257,-1.8753992223,-1.3186685304 O,0,0.496485851,-1.4699432037,-0.4812228293 O,0,1.8466957522,-1.9218580691,-0.3963018712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5127 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5482 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4144 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0981 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5066 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4142 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5018 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1807 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0912 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3877 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.962 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4264 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2918 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1979 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8678 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.793 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.773 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8729 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8644 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.1902 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.7917 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.6806 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.4558 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.7206 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.8213 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.3179 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.3845 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2628 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.7322 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.0527 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.6444 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 116.9146 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.3299 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.4626 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.4382 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.278 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.8882 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6407 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9784 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.2025 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.6129 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.2904 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.1026 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 174.2243 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.2473 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.6617 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -66.1734 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.355 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.264 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.4274 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 173.9558 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -65.1352 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -67.7689 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 171.8093 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 48.2451 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 55.0644 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.3574 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 171.0784 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 171.8392 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.4174 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -72.1468 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 167.1871 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.0928 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.5399 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -131.636 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 90.1168 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 109.9914 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -28.2558 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -11.9563 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -150.2034 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -167.7375 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -53.0157 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 69.7868 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 68.6611 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -171.4224 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -50.8398 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -68.8924 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 51.0241 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.6067 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 53.1453 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -121.7389 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963775 -1.268837 0.840795 2 1 0 -1.941545 -1.993811 0.030991 3 1 0 -1.565612 -1.744265 1.736303 4 1 0 -2.994120 -0.974138 1.029006 5 6 0 -1.135260 -0.050883 0.496562 6 1 0 -1.239233 0.721109 1.265087 7 6 0 0.380086 -0.334200 0.353411 8 1 0 0.751006 -0.592501 1.354172 9 6 0 1.114012 0.868179 -0.180783 10 1 0 0.075357 1.495115 -0.774709 11 1 0 1.784357 0.639035 -1.004044 12 6 0 1.646879 1.843466 0.829299 13 1 0 2.467390 1.395393 1.397809 14 1 0 2.024968 2.745182 0.350756 15 1 0 0.874026 2.138542 1.540858 16 8 0 -1.617679 0.468086 -0.727557 17 8 0 -1.073750 1.732103 -0.906907 18 1 0 2.115951 -1.875399 -1.318669 19 8 0 0.496486 -1.469943 -0.481223 20 8 0 1.846696 -1.921858 -0.396302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087136 0.000000 3 H 1.089266 1.763998 0.000000 4 H 1.088063 1.773043 1.770311 0.000000 5 C 1.512728 2.154489 2.142360 2.142722 0.000000 6 H 2.159831 3.063826 2.531134 2.451372 1.094264 7 C 2.569976 2.871974 2.772439 3.500174 1.548236 8 H 2.844472 3.311240 2.615207 3.778538 2.141692 9 C 3.883714 4.191929 4.204815 4.662024 2.522438 10 H 3.795700 4.109702 4.414923 4.332699 2.339194 11 H 4.592592 4.678197 4.940842 5.437781 3.354395 12 C 4.766905 5.314017 4.900466 5.433014 3.382242 13 H 5.200347 5.726570 5.122220 5.964795 3.985354 14 H 5.680014 6.188177 5.913302 6.283678 4.222118 15 H 4.489258 5.223359 4.589796 4.991325 3.149820 16 O 2.365674 2.596386 3.311769 2.657087 1.414398 17 O 3.585003 3.938928 4.394727 3.841786 2.269922 18 H 4.655681 4.277719 4.785808 5.695320 4.146600 19 O 2.800189 2.545741 3.040546 3.835485 2.373265 20 O 4.059130 3.812942 4.027827 5.134508 3.631778 6 7 8 9 10 6 H 0.000000 7 C 2.137060 0.000000 8 H 2.386328 1.098100 0.000000 9 C 2.765851 1.506560 2.149754 0.000000 10 H 2.547155 2.170692 3.057249 1.350778 0.000000 11 H 3.781242 2.182166 2.854063 1.086107 1.925136 12 C 3.127177 2.563876 2.648020 1.501798 2.272415 13 H 3.769791 2.905012 2.626709 2.145119 3.232893 14 H 3.948149 3.491166 3.710788 2.153025 2.574942 15 H 2.559498 2.787195 2.740178 2.153012 2.532532 16 O 2.043985 2.408987 3.327027 2.814458 1.980753 17 O 2.401469 2.823410 3.721020 2.461692 1.180714 18 H 4.967385 2.860834 3.263890 3.134627 3.977472 19 O 3.295911 1.414240 2.050209 2.436887 3.009161 20 O 4.389584 2.287722 2.455989 2.892677 3.867368 11 12 13 14 15 11 H 0.000000 12 C 2.197885 0.000000 13 H 2.609120 1.094171 0.000000 14 H 2.515796 1.088599 1.764649 0.000000 15 H 3.090914 1.091186 1.763956 1.763242 0.000000 16 O 3.417531 3.869471 4.697325 4.429086 3.760947 17 O 3.061537 3.229340 4.238486 3.494296 3.154454 18 H 2.555646 4.320156 4.266244 4.913759 5.082420 19 O 2.525816 3.744269 3.952894 4.560233 4.153614 20 O 2.632757 3.964806 3.822074 4.729814 4.602773 16 17 18 19 20 16 O 0.000000 17 O 1.387719 0.000000 18 H 4.447621 4.832992 0.000000 19 O 2.878599 3.591650 1.867720 0.000000 20 O 4.221783 4.705438 0.961986 1.426361 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947240 -1.289550 0.822649 2 1 0 -1.898360 -2.016323 0.015631 3 1 0 -1.552440 -1.754008 1.725374 4 1 0 -2.986048 -1.015572 0.994974 5 6 0 -1.139014 -0.055824 0.486440 6 1 0 -1.269979 0.716150 1.250847 7 6 0 0.383752 -0.308300 0.366144 8 1 0 0.745328 -0.555925 1.373004 9 6 0 1.100498 0.907340 -0.161320 10 1 0 0.057916 1.510981 -0.772254 11 1 0 1.787296 0.689597 -0.974048 12 6 0 1.598487 1.896399 0.853158 13 1 0 2.419688 1.467014 1.434938 14 1 0 1.964878 2.804280 0.377179 15 1 0 0.809481 2.177616 1.552496 16 8 0 -1.614166 0.449450 -0.746221 17 8 0 -1.093777 1.723860 -0.921830 18 1 0 2.175020 -1.818402 -1.275601 19 8 0 0.535574 -1.443888 -0.462992 20 8 0 1.893409 -1.867647 -0.357076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6847700 1.4877862 0.9896352 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2274432247 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2155780605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts01.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 = 0.7583 S= 0.5041 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) = -497.818150280 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.79771154D+02 **** Warning!!: The largest beta MO coefficient is 0.78603814D+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= 8.60D+01 3.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D+01 3.53D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.44D-01 1.37D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-02 1.22D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.19D-04 1.33D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.42D-06 1.13D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.04D-08 1.16D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.72D-10 1.27D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-12 1.38D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.38D-14 1.75D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 88.85 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 -- -19.32394 -19.32194 -19.32153 -19.30866 -10.35907 Alpha occ. eigenvalues -- -10.35837 -10.31618 -10.29518 -10.28555 -1.25378 Alpha occ. eigenvalues -- -1.24593 -1.03898 -0.99468 -0.91204 -0.85195 Alpha occ. eigenvalues -- -0.79576 -0.72221 -0.70003 -0.65706 -0.61668 Alpha occ. eigenvalues -- -0.59697 -0.57601 -0.56313 -0.53496 -0.53043 Alpha occ. eigenvalues -- -0.51831 -0.50640 -0.49004 -0.47988 -0.47084 Alpha occ. eigenvalues -- -0.45265 -0.44231 -0.42454 -0.40855 -0.36411 Alpha occ. eigenvalues -- -0.35169 -0.30423 Alpha virt. eigenvalues -- 0.02726 0.03141 0.03634 0.04277 0.05124 Alpha virt. eigenvalues -- 0.05460 0.05682 0.06527 0.06944 0.07882 Alpha virt. eigenvalues -- 0.08243 0.09044 0.10515 0.10798 0.10953 Alpha virt. eigenvalues -- 0.11116 0.11638 0.12392 0.12649 0.13219 Alpha virt. eigenvalues -- 0.13461 0.13908 0.14361 0.14656 0.15117 Alpha virt. eigenvalues -- 0.15445 0.15801 0.15900 0.16649 0.17354 Alpha virt. eigenvalues -- 0.18188 0.19524 0.19825 0.20478 0.20976 Alpha virt. eigenvalues -- 0.21689 0.22089 0.22891 0.23019 0.23263 Alpha virt. eigenvalues -- 0.23724 0.24186 0.24409 0.24841 0.25439 Alpha virt. eigenvalues -- 0.25981 0.26577 0.26976 0.27749 0.27785 Alpha virt. eigenvalues -- 0.28467 0.28883 0.29329 0.30000 0.30625 Alpha virt. eigenvalues -- 0.31330 0.31501 0.32253 0.32861 0.33225 Alpha virt. eigenvalues -- 0.33875 0.34581 0.35111 0.35780 0.36026 Alpha virt. eigenvalues -- 0.36475 0.36920 0.37604 0.37926 0.38387 Alpha virt. eigenvalues -- 0.39052 0.39327 0.39365 0.39571 0.39917 Alpha virt. eigenvalues -- 0.41049 0.41467 0.41949 0.42242 0.42958 Alpha virt. eigenvalues -- 0.43210 0.43583 0.43991 0.44871 0.45343 Alpha virt. eigenvalues -- 0.45562 0.46011 0.46120 0.47261 0.47543 Alpha virt. eigenvalues -- 0.48283 0.48493 0.48774 0.49658 0.50146 Alpha virt. eigenvalues -- 0.50550 0.51409 0.52290 0.52601 0.52670 Alpha virt. eigenvalues -- 0.54605 0.54742 0.54972 0.55461 0.56089 Alpha virt. eigenvalues -- 0.56354 0.56747 0.57547 0.57725 0.58586 Alpha virt. eigenvalues -- 0.59075 0.60158 0.60506 0.61083 0.61464 Alpha virt. eigenvalues -- 0.62298 0.62884 0.63357 0.63542 0.63972 Alpha virt. eigenvalues -- 0.64470 0.66463 0.67228 0.67766 0.69222 Alpha virt. eigenvalues -- 0.70541 0.70946 0.71967 0.72467 0.73381 Alpha virt. eigenvalues -- 0.74312 0.74350 0.74870 0.76060 0.76116 Alpha virt. eigenvalues -- 0.76815 0.77586 0.78374 0.79143 0.79909 Alpha virt. eigenvalues -- 0.81067 0.81517 0.81790 0.82605 0.82945 Alpha virt. eigenvalues -- 0.83839 0.85353 0.85923 0.86765 0.87007 Alpha virt. eigenvalues -- 0.87614 0.88107 0.88602 0.89576 0.90031 Alpha virt. eigenvalues -- 0.90880 0.91392 0.91639 0.91775 0.93217 Alpha virt. eigenvalues -- 0.93888 0.94216 0.94512 0.95429 0.96089 Alpha virt. eigenvalues -- 0.96127 0.97210 0.97794 0.98533 0.99088 Alpha virt. eigenvalues -- 0.99655 1.00320 1.00901 1.01171 1.01719 Alpha virt. eigenvalues -- 1.03229 1.03621 1.04365 1.04758 1.04919 Alpha virt. eigenvalues -- 1.05802 1.06503 1.06962 1.07500 1.09249 Alpha virt. eigenvalues -- 1.09668 1.10057 1.10262 1.11546 1.12276 Alpha virt. eigenvalues -- 1.12691 1.14070 1.14233 1.14918 1.15612 Alpha virt. eigenvalues -- 1.16068 1.16411 1.17290 1.17472 1.17698 Alpha virt. eigenvalues -- 1.18917 1.19464 1.21004 1.22020 1.22526 Alpha virt. eigenvalues -- 1.23899 1.24628 1.25785 1.25965 1.26495 Alpha virt. eigenvalues -- 1.27806 1.28293 1.28998 1.29960 1.30661 Alpha virt. eigenvalues -- 1.31453 1.32233 1.33718 1.34449 1.35906 Alpha virt. eigenvalues -- 1.36115 1.36512 1.37989 1.38842 1.39026 Alpha virt. eigenvalues -- 1.40078 1.41107 1.41297 1.41569 1.42918 Alpha virt. eigenvalues -- 1.43445 1.44753 1.45163 1.46084 1.46715 Alpha virt. eigenvalues -- 1.47879 1.48552 1.49215 1.50323 1.51187 Alpha virt. eigenvalues -- 1.51505 1.51875 1.52863 1.53798 1.54344 Alpha virt. eigenvalues -- 1.54596 1.55775 1.56205 1.57411 1.58038 Alpha virt. eigenvalues -- 1.58917 1.59497 1.59754 1.60128 1.60794 Alpha virt. eigenvalues -- 1.61511 1.62627 1.63446 1.63749 1.64616 Alpha virt. eigenvalues -- 1.65563 1.66145 1.67724 1.68963 1.69375 Alpha virt. eigenvalues -- 1.69511 1.70921 1.71698 1.72320 1.72842 Alpha virt. eigenvalues -- 1.73280 1.74127 1.74994 1.76009 1.76908 Alpha virt. eigenvalues -- 1.77589 1.79087 1.79526 1.80132 1.81099 Alpha virt. eigenvalues -- 1.81931 1.82473 1.83068 1.84681 1.85406 Alpha virt. eigenvalues -- 1.85762 1.87279 1.87595 1.88314 1.90383 Alpha virt. eigenvalues -- 1.90846 1.91488 1.93462 1.94655 1.95888 Alpha virt. eigenvalues -- 1.96937 1.97756 1.98765 1.99121 2.01066 Alpha virt. eigenvalues -- 2.02148 2.03917 2.04314 2.05582 2.08187 Alpha virt. eigenvalues -- 2.08879 2.09944 2.11239 2.11713 2.11873 Alpha virt. eigenvalues -- 2.12426 2.13352 2.14029 2.15042 2.15365 Alpha virt. eigenvalues -- 2.16704 2.18151 2.19156 2.21241 2.21924 Alpha virt. eigenvalues -- 2.22286 2.23742 2.26057 2.27905 2.28868 Alpha virt. eigenvalues -- 2.29821 2.30634 2.31514 2.34100 2.34496 Alpha virt. eigenvalues -- 2.35919 2.36961 2.37987 2.38639 2.40167 Alpha virt. eigenvalues -- 2.40926 2.41715 2.42801 2.44618 2.46659 Alpha virt. eigenvalues -- 2.46923 2.48269 2.49266 2.51132 2.54211 Alpha virt. eigenvalues -- 2.55724 2.58450 2.59753 2.60284 2.61326 Alpha virt. eigenvalues -- 2.62388 2.64254 2.65899 2.66645 2.68392 Alpha virt. eigenvalues -- 2.70721 2.71957 2.75453 2.76907 2.77493 Alpha virt. eigenvalues -- 2.81076 2.81450 2.82077 2.83886 2.85291 Alpha virt. eigenvalues -- 2.88077 2.88895 2.91083 2.91339 2.93497 Alpha virt. eigenvalues -- 2.94292 2.95433 2.99047 3.00637 3.01694 Alpha virt. eigenvalues -- 3.03542 3.06088 3.08941 3.11744 3.15056 Alpha virt. eigenvalues -- 3.15658 3.16519 3.18322 3.20610 3.21020 Alpha virt. eigenvalues -- 3.23919 3.24514 3.26784 3.28219 3.28979 Alpha virt. eigenvalues -- 3.31178 3.32865 3.34894 3.36478 3.38286 Alpha virt. eigenvalues -- 3.38864 3.40308 3.40758 3.41876 3.43719 Alpha virt. eigenvalues -- 3.44541 3.46864 3.47939 3.48168 3.49323 Alpha virt. eigenvalues -- 3.51064 3.51486 3.52460 3.53899 3.54393 Alpha virt. eigenvalues -- 3.55351 3.58494 3.59217 3.60913 3.62234 Alpha virt. eigenvalues -- 3.63828 3.64575 3.65685 3.66540 3.67133 Alpha virt. eigenvalues -- 3.69237 3.70040 3.71044 3.74173 3.74377 Alpha virt. eigenvalues -- 3.76096 3.77723 3.78307 3.79563 3.80181 Alpha virt. eigenvalues -- 3.81374 3.83054 3.85297 3.86976 3.87907 Alpha virt. eigenvalues -- 3.90645 3.91597 3.93920 3.94701 3.95400 Alpha virt. eigenvalues -- 3.95683 3.97907 3.98747 4.00194 4.01433 Alpha virt. eigenvalues -- 4.02621 4.03506 4.05307 4.06465 4.06890 Alpha virt. eigenvalues -- 4.08856 4.10079 4.11159 4.12729 4.13805 Alpha virt. eigenvalues -- 4.14874 4.16452 4.16851 4.18108 4.18833 Alpha virt. eigenvalues -- 4.19716 4.23560 4.24232 4.25310 4.27214 Alpha virt. eigenvalues -- 4.27922 4.28593 4.30621 4.32948 4.34833 Alpha virt. eigenvalues -- 4.35503 4.37911 4.39000 4.39971 4.41742 Alpha virt. eigenvalues -- 4.42236 4.43288 4.45550 4.48888 4.50164 Alpha virt. eigenvalues -- 4.51101 4.53289 4.56184 4.56432 4.57742 Alpha virt. eigenvalues -- 4.58101 4.59713 4.60463 4.62661 4.64498 Alpha virt. eigenvalues -- 4.65766 4.66754 4.66839 4.68743 4.69932 Alpha virt. eigenvalues -- 4.71932 4.74422 4.76609 4.77115 4.79414 Alpha virt. eigenvalues -- 4.82991 4.84275 4.85145 4.87369 4.89054 Alpha virt. eigenvalues -- 4.91408 4.93881 4.96253 4.96814 4.97716 Alpha virt. eigenvalues -- 4.98963 4.99799 5.00956 5.02334 5.03223 Alpha virt. eigenvalues -- 5.05763 5.07899 5.08538 5.11749 5.12429 Alpha virt. eigenvalues -- 5.14497 5.16453 5.17137 5.18284 5.18567 Alpha virt. eigenvalues -- 5.19771 5.20053 5.24272 5.24686 5.25606 Alpha virt. eigenvalues -- 5.27174 5.30101 5.31847 5.32520 5.35878 Alpha virt. eigenvalues -- 5.38122 5.39138 5.41378 5.45356 5.46921 Alpha virt. eigenvalues -- 5.48907 5.53378 5.53770 5.56429 5.57718 Alpha virt. eigenvalues -- 5.59524 5.62106 5.64747 5.66929 5.68576 Alpha virt. eigenvalues -- 5.75016 5.76385 5.80674 5.82559 5.87824 Alpha virt. eigenvalues -- 5.90919 5.92605 5.95454 5.96511 5.97205 Alpha virt. eigenvalues -- 6.00671 6.02081 6.09448 6.14166 6.19495 Alpha virt. eigenvalues -- 6.22247 6.29331 6.30369 6.31324 6.35091 Alpha virt. eigenvalues -- 6.38343 6.42093 6.44946 6.47189 6.49312 Alpha virt. eigenvalues -- 6.50051 6.53623 6.56091 6.56300 6.58360 Alpha virt. eigenvalues -- 6.61711 6.65898 6.66912 6.69668 6.72124 Alpha virt. eigenvalues -- 6.74430 6.76935 6.81273 6.86749 6.87456 Alpha virt. eigenvalues -- 6.90479 6.92041 6.95762 6.98454 7.00148 Alpha virt. eigenvalues -- 7.03381 7.04857 7.06418 7.09380 7.12688 Alpha virt. eigenvalues -- 7.13051 7.15580 7.19615 7.23452 7.23882 Alpha virt. eigenvalues -- 7.29132 7.36267 7.38122 7.41448 7.50219 Alpha virt. eigenvalues -- 7.52910 7.58790 7.61962 7.75989 7.84068 Alpha virt. eigenvalues -- 7.89932 7.97875 8.06006 8.19628 8.37650 Alpha virt. eigenvalues -- 8.46099 14.40576 15.19371 15.25794 15.65313 Alpha virt. eigenvalues -- 17.30316 17.72751 18.26555 18.57404 19.10330 Beta occ. eigenvalues -- -19.32394 -19.32151 -19.31989 -19.29802 -10.35920 Beta occ. eigenvalues -- -10.35797 -10.30876 -10.29541 -10.28556 -1.25035 Beta occ. eigenvalues -- -1.23630 -1.03719 -0.97776 -0.90056 -0.84625 Beta occ. eigenvalues -- -0.79382 -0.71254 -0.68849 -0.65497 -0.60795 Beta occ. eigenvalues -- -0.58860 -0.57124 -0.55650 -0.53013 -0.51994 Beta occ. eigenvalues -- -0.51019 -0.49380 -0.48844 -0.47366 -0.46407 Beta occ. eigenvalues -- -0.44820 -0.43092 -0.41623 -0.39462 -0.36096 Beta occ. eigenvalues -- -0.33523 Beta virt. eigenvalues -- -0.04342 0.02822 0.03258 0.03694 0.04455 Beta virt. eigenvalues -- 0.05179 0.05521 0.05796 0.06659 0.07040 Beta virt. eigenvalues -- 0.07941 0.08424 0.09105 0.10598 0.10868 Beta virt. eigenvalues -- 0.11038 0.11195 0.11779 0.12539 0.12739 Beta virt. eigenvalues -- 0.13288 0.13565 0.14228 0.14513 0.14733 Beta virt. eigenvalues -- 0.15223 0.15577 0.15911 0.15977 0.16802 Beta virt. eigenvalues -- 0.17459 0.18273 0.19607 0.20091 0.20644 Beta virt. eigenvalues -- 0.21083 0.21823 0.22266 0.23029 0.23240 Beta virt. eigenvalues -- 0.23372 0.23834 0.24299 0.24569 0.24995 Beta virt. eigenvalues -- 0.25609 0.26172 0.26716 0.27211 0.27878 Beta virt. eigenvalues -- 0.28059 0.28736 0.28955 0.29539 0.30130 Beta virt. eigenvalues -- 0.30754 0.31510 0.31613 0.32321 0.32914 Beta virt. eigenvalues -- 0.33400 0.33935 0.34703 0.35198 0.35886 Beta virt. eigenvalues -- 0.36120 0.36537 0.37017 0.37973 0.38082 Beta virt. eigenvalues -- 0.38556 0.39341 0.39423 0.39472 0.39728 Beta virt. eigenvalues -- 0.40070 0.41335 0.41823 0.42196 0.42343 Beta virt. eigenvalues -- 0.43141 0.43290 0.43686 0.44193 0.44989 Beta virt. eigenvalues -- 0.45456 0.45638 0.46151 0.46360 0.47346 Beta virt. eigenvalues -- 0.47647 0.48365 0.48598 0.48860 0.49730 Beta virt. eigenvalues -- 0.50277 0.50711 0.51538 0.52406 0.52694 Beta virt. eigenvalues -- 0.52969 0.54775 0.54860 0.55135 0.55722 Beta virt. eigenvalues -- 0.56196 0.56478 0.56824 0.57717 0.57789 Beta virt. eigenvalues -- 0.58777 0.59185 0.60269 0.60558 0.61141 Beta virt. eigenvalues -- 0.61655 0.62324 0.63005 0.63465 0.63710 Beta virt. eigenvalues -- 0.64121 0.64536 0.66530 0.67616 0.67833 Beta virt. eigenvalues -- 0.69361 0.70606 0.71014 0.72123 0.72526 Beta virt. eigenvalues -- 0.73464 0.74392 0.74398 0.75033 0.76156 Beta virt. eigenvalues -- 0.76239 0.76885 0.77681 0.78419 0.79226 Beta virt. eigenvalues -- 0.79959 0.81201 0.81618 0.81958 0.82686 Beta virt. eigenvalues -- 0.82964 0.83998 0.85424 0.86011 0.86853 Beta virt. eigenvalues -- 0.87099 0.87781 0.88215 0.88663 0.89667 Beta virt. eigenvalues -- 0.90156 0.90934 0.91435 0.91690 0.91838 Beta virt. eigenvalues -- 0.93261 0.93984 0.94302 0.94612 0.95515 Beta virt. eigenvalues -- 0.96222 0.96332 0.97287 0.97911 0.98601 Beta virt. eigenvalues -- 0.99185 0.99717 1.00473 1.01000 1.01201 Beta virt. eigenvalues -- 1.01947 1.03388 1.03671 1.04392 1.04823 Beta virt. eigenvalues -- 1.05078 1.05881 1.06563 1.07082 1.07656 Beta virt. eigenvalues -- 1.09319 1.09747 1.10198 1.10350 1.11717 Beta virt. eigenvalues -- 1.12366 1.12732 1.14196 1.14271 1.14965 Beta virt. eigenvalues -- 1.15705 1.16149 1.16462 1.17393 1.17554 Beta virt. eigenvalues -- 1.17747 1.18991 1.19535 1.21114 1.22102 Beta virt. eigenvalues -- 1.22586 1.24007 1.24679 1.25822 1.25995 Beta virt. eigenvalues -- 1.26543 1.27849 1.28392 1.29067 1.30139 Beta virt. eigenvalues -- 1.30704 1.31492 1.32314 1.33810 1.34575 Beta virt. eigenvalues -- 1.35943 1.36145 1.36588 1.38210 1.38896 Beta virt. eigenvalues -- 1.39204 1.40185 1.41173 1.41345 1.41626 Beta virt. eigenvalues -- 1.43119 1.43556 1.44863 1.45275 1.46143 Beta virt. eigenvalues -- 1.46847 1.47970 1.48726 1.49267 1.50400 Beta virt. eigenvalues -- 1.51379 1.51689 1.51987 1.52922 1.53850 Beta virt. eigenvalues -- 1.54443 1.54710 1.55875 1.56299 1.57512 Beta virt. eigenvalues -- 1.58108 1.59035 1.59687 1.59907 1.60249 Beta virt. eigenvalues -- 1.60849 1.61785 1.62689 1.63620 1.63827 Beta virt. eigenvalues -- 1.64706 1.65690 1.66539 1.67804 1.69112 Beta virt. eigenvalues -- 1.69434 1.69566 1.71066 1.71836 1.72445 Beta virt. eigenvalues -- 1.73048 1.73485 1.74336 1.75100 1.76462 Beta virt. eigenvalues -- 1.77004 1.77738 1.79241 1.79605 1.80290 Beta virt. eigenvalues -- 1.81274 1.82137 1.82537 1.83224 1.84837 Beta virt. eigenvalues -- 1.85523 1.85924 1.87618 1.87778 1.88462 Beta virt. eigenvalues -- 1.90539 1.90961 1.91553 1.93608 1.94850 Beta virt. eigenvalues -- 1.96009 1.97124 1.97977 1.98939 1.99394 Beta virt. eigenvalues -- 2.01331 2.02243 2.04043 2.04463 2.05799 Beta virt. eigenvalues -- 2.08415 2.09010 2.10030 2.11451 2.11868 Beta virt. eigenvalues -- 2.12031 2.12762 2.13427 2.14171 2.15155 Beta virt. eigenvalues -- 2.15661 2.17046 2.18302 2.19366 2.21417 Beta virt. eigenvalues -- 2.22191 2.22559 2.23975 2.26360 2.28055 Beta virt. eigenvalues -- 2.29049 2.30036 2.30829 2.31885 2.34289 Beta virt. eigenvalues -- 2.34664 2.36157 2.37306 2.38150 2.38865 Beta virt. eigenvalues -- 2.40372 2.41187 2.41990 2.42987 2.44898 Beta virt. eigenvalues -- 2.46830 2.47164 2.48447 2.49463 2.51352 Beta virt. eigenvalues -- 2.54384 2.56091 2.59189 2.60117 2.60491 Beta virt. eigenvalues -- 2.61637 2.62748 2.64457 2.66068 2.66801 Beta virt. eigenvalues -- 2.68491 2.70902 2.72109 2.75617 2.77060 Beta virt. eigenvalues -- 2.77754 2.81276 2.81653 2.82283 2.84172 Beta virt. eigenvalues -- 2.85473 2.88505 2.89130 2.91316 2.91624 Beta virt. eigenvalues -- 2.93698 2.94447 2.95686 2.99387 3.01482 Beta virt. eigenvalues -- 3.01907 3.03711 3.06422 3.09172 3.12024 Beta virt. eigenvalues -- 3.15154 3.15845 3.16641 3.18493 3.21046 Beta virt. eigenvalues -- 3.21199 3.24142 3.24685 3.27083 3.28604 Beta virt. eigenvalues -- 3.29325 3.31540 3.33094 3.35220 3.36700 Beta virt. eigenvalues -- 3.38600 3.39421 3.40692 3.41094 3.42294 Beta virt. eigenvalues -- 3.43945 3.44679 3.47202 3.48140 3.48618 Beta virt. eigenvalues -- 3.49597 3.51333 3.51768 3.52620 3.54087 Beta virt. eigenvalues -- 3.54796 3.55524 3.58689 3.59463 3.61387 Beta virt. eigenvalues -- 3.62515 3.64081 3.64820 3.66092 3.66880 Beta virt. eigenvalues -- 3.67461 3.69454 3.70222 3.71336 3.74368 Beta virt. eigenvalues -- 3.74684 3.76263 3.78396 3.78636 3.80329 Beta virt. eigenvalues -- 3.80342 3.81987 3.83267 3.85481 3.87360 Beta virt. eigenvalues -- 3.88128 3.91060 3.91839 3.94444 3.95046 Beta virt. eigenvalues -- 3.95610 3.95805 3.98089 3.98953 4.00278 Beta virt. eigenvalues -- 4.01566 4.02850 4.03843 4.05520 4.06708 Beta virt. eigenvalues -- 4.07209 4.09431 4.10349 4.11524 4.12949 Beta virt. eigenvalues -- 4.14637 4.15155 4.16631 4.17082 4.18405 Beta virt. eigenvalues -- 4.19126 4.20095 4.23695 4.24517 4.25688 Beta virt. eigenvalues -- 4.27741 4.28194 4.28885 4.30951 4.33434 Beta virt. eigenvalues -- 4.35037 4.36090 4.38179 4.39459 4.40159 Beta virt. eigenvalues -- 4.41936 4.42487 4.43520 4.45736 4.49008 Beta virt. eigenvalues -- 4.50345 4.51300 4.53557 4.56379 4.56641 Beta virt. eigenvalues -- 4.58106 4.58199 4.59837 4.60685 4.62808 Beta virt. eigenvalues -- 4.64716 4.65986 4.67068 4.67307 4.68980 Beta virt. eigenvalues -- 4.70102 4.72253 4.74779 4.76867 4.77395 Beta virt. eigenvalues -- 4.79549 4.83220 4.84538 4.85398 4.87817 Beta virt. eigenvalues -- 4.89306 4.91662 4.94206 4.96466 4.97065 Beta virt. eigenvalues -- 4.98004 4.99203 4.99927 5.01182 5.02554 Beta virt. eigenvalues -- 5.03474 5.06011 5.08085 5.08777 5.11942 Beta virt. eigenvalues -- 5.12488 5.14734 5.16763 5.17460 5.18488 Beta virt. eigenvalues -- 5.18752 5.20034 5.20308 5.24554 5.24936 Beta virt. eigenvalues -- 5.25859 5.27358 5.30281 5.32063 5.32767 Beta virt. eigenvalues -- 5.36140 5.38203 5.39480 5.41728 5.45472 Beta virt. eigenvalues -- 5.47473 5.49403 5.53678 5.54056 5.56671 Beta virt. eigenvalues -- 5.57922 5.59878 5.62382 5.65096 5.67145 Beta virt. eigenvalues -- 5.68836 5.75300 5.77106 5.81140 5.82946 Beta virt. eigenvalues -- 5.88125 5.91054 5.93403 5.95594 5.96617 Beta virt. eigenvalues -- 5.97543 6.00814 6.02415 6.09603 6.14497 Beta virt. eigenvalues -- 6.19588 6.22799 6.29542 6.30514 6.31841 Beta virt. eigenvalues -- 6.35390 6.39233 6.42608 6.45210 6.47686 Beta virt. eigenvalues -- 6.49774 6.50157 6.53962 6.56268 6.56568 Beta virt. eigenvalues -- 6.58520 6.62879 6.66201 6.67181 6.70972 Beta virt. eigenvalues -- 6.72650 6.74874 6.77077 6.81757 6.86956 Beta virt. eigenvalues -- 6.87578 6.90541 6.93881 6.95907 6.98664 Beta virt. eigenvalues -- 7.00266 7.03840 7.05694 7.07859 7.10914 Beta virt. eigenvalues -- 7.13076 7.13340 7.16031 7.20724 7.24027 Beta virt. eigenvalues -- 7.25556 7.29600 7.37190 7.38240 7.42730 Beta virt. eigenvalues -- 7.50261 7.54499 7.58958 7.63719 7.76022 Beta virt. eigenvalues -- 7.85082 7.90265 8.00102 8.07525 8.19653 Beta virt. eigenvalues -- 8.37669 8.46610 14.41930 15.19536 15.25942 Beta virt. eigenvalues -- 15.65333 17.30623 17.72834 18.26579 18.58184 Beta virt. eigenvalues -- 19.10356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238247 0.380871 0.380120 0.449562 -0.333163 -0.129293 2 H 0.380871 0.400692 -0.020035 -0.007247 -0.029075 -0.000513 3 H 0.380120 -0.020035 0.380014 0.000067 0.010805 -0.004965 4 H 0.449562 -0.007247 0.000067 0.419121 -0.051244 -0.037348 5 C -0.333163 -0.029075 0.010805 -0.051244 5.986991 0.358721 6 H -0.129293 -0.000513 -0.004965 -0.037348 0.358721 0.572503 7 C 0.045413 -0.024908 0.008838 -0.021165 -0.459883 -0.094323 8 H -0.002631 0.006549 -0.014916 -0.000126 0.017729 0.008760 9 C -0.037209 0.000113 0.006621 0.000045 0.123571 -0.005389 10 H 0.005891 0.000523 0.000753 -0.001946 -0.041287 0.013542 11 H -0.002377 -0.001365 0.000319 0.000467 0.039757 0.006979 12 C -0.001232 0.000824 -0.002864 0.000313 -0.048529 -0.011313 13 H 0.001648 0.000083 0.000176 -0.000198 -0.013900 -0.001274 14 H -0.000617 -0.000014 -0.000033 -0.000028 -0.001978 -0.006785 15 H -0.000358 -0.000038 -0.000620 0.001065 0.013050 0.010725 16 O 0.070891 0.010701 -0.002193 0.018392 -0.192093 -0.114543 17 O -0.010510 -0.001469 0.000660 -0.002798 -0.072412 0.017855 18 H 0.000316 0.000045 -0.000225 0.000154 0.003021 0.000419 19 O 0.046917 -0.006779 0.005741 0.008616 0.036558 -0.002896 20 O -0.009112 0.000570 -0.006619 -0.001459 -0.002822 0.003089 7 8 9 10 11 12 1 C 0.045413 -0.002631 -0.037209 0.005891 -0.002377 -0.001232 2 H -0.024908 0.006549 0.000113 0.000523 -0.001365 0.000824 3 H 0.008838 -0.014916 0.006621 0.000753 0.000319 -0.002864 4 H -0.021165 -0.000126 0.000045 -0.001946 0.000467 0.000313 5 C -0.459883 0.017729 0.123571 -0.041287 0.039757 -0.048529 6 H -0.094323 0.008760 -0.005389 0.013542 0.006979 -0.011313 7 C 6.516839 0.208188 -0.294966 0.050309 -0.364210 0.131454 8 H 0.208188 0.511115 -0.117586 0.011529 -0.025010 0.036999 9 C -0.294966 -0.117586 6.586994 0.142468 0.454641 -0.123467 10 H 0.050309 0.011529 0.142468 0.473701 -0.069452 -0.042140 11 H -0.364210 -0.025010 0.454641 -0.069452 0.758262 -0.112186 12 C 0.131454 0.036999 -0.123467 -0.042140 -0.112186 5.912067 13 H 0.007847 -0.003561 -0.002222 0.005072 -0.007126 0.405580 14 H 0.029646 0.001327 -0.014727 -0.018575 -0.035751 0.458301 15 H -0.052201 -0.004762 -0.005109 -0.019080 0.025777 0.321374 16 O 0.136298 -0.000131 0.042043 0.016429 0.014322 0.010123 17 O 0.093839 -0.008616 -0.274672 0.027660 -0.034146 0.021208 18 H -0.034920 0.000611 0.028313 -0.003237 0.014905 0.000463 19 O -0.284015 -0.046453 0.046879 0.022593 0.058137 -0.015371 20 O -0.084370 0.004565 -0.045302 -0.009765 0.012549 -0.003657 13 14 15 16 17 18 1 C 0.001648 -0.000617 -0.000358 0.070891 -0.010510 0.000316 2 H 0.000083 -0.000014 -0.000038 0.010701 -0.001469 0.000045 3 H 0.000176 -0.000033 -0.000620 -0.002193 0.000660 -0.000225 4 H -0.000198 -0.000028 0.001065 0.018392 -0.002798 0.000154 5 C -0.013900 -0.001978 0.013050 -0.192093 -0.072412 0.003021 6 H -0.001274 -0.006785 0.010725 -0.114543 0.017855 0.000419 7 C 0.007847 0.029646 -0.052201 0.136298 0.093839 -0.034920 8 H -0.003561 0.001327 -0.004762 -0.000131 -0.008616 0.000611 9 C -0.002222 -0.014727 -0.005109 0.042043 -0.274672 0.028313 10 H 0.005072 -0.018575 -0.019080 0.016429 0.027660 -0.003237 11 H -0.007126 -0.035751 0.025777 0.014322 -0.034146 0.014905 12 C 0.405580 0.458301 0.321374 0.010123 0.021208 0.000463 13 H 0.355849 0.006568 -0.017162 0.001297 -0.000613 0.000250 14 H 0.006568 0.413264 -0.030270 0.001456 -0.005373 0.000556 15 H -0.017162 -0.030270 0.418013 -0.006486 0.027742 -0.000352 16 O 0.001297 0.001456 -0.006486 8.798820 -0.292716 0.001680 17 O -0.000613 -0.005373 0.027742 -0.292716 9.046435 -0.000752 18 H 0.000250 0.000556 -0.000352 0.001680 -0.000752 0.621945 19 O 0.001758 -0.005790 0.005453 -0.029472 0.011710 0.041557 20 O -0.001199 0.002317 0.000114 -0.006152 -0.001109 0.155037 19 20 1 C 0.046917 -0.009112 2 H -0.006779 0.000570 3 H 0.005741 -0.006619 4 H 0.008616 -0.001459 5 C 0.036558 -0.002822 6 H -0.002896 0.003089 7 C -0.284015 -0.084370 8 H -0.046453 0.004565 9 C 0.046879 -0.045302 10 H 0.022593 -0.009765 11 H 0.058137 0.012549 12 C -0.015371 -0.003657 13 H 0.001758 -0.001199 14 H -0.005790 0.002317 15 H 0.005453 0.000114 16 O -0.029472 -0.006152 17 O 0.011710 -0.001109 18 H 0.041557 0.155037 19 O 8.859424 -0.215544 20 O -0.215544 8.507907 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.027153 0.002595 -0.006676 0.006792 -0.048858 -0.002164 2 H 0.002595 0.000818 -0.000278 0.000435 -0.007954 0.000166 3 H -0.006676 -0.000278 0.000952 -0.001051 0.010508 0.000013 4 H 0.006792 0.000435 -0.001051 0.001900 -0.012914 -0.000198 5 C -0.048858 -0.007954 0.010508 -0.012914 0.156234 -0.005072 6 H -0.002164 0.000166 0.000013 -0.000198 -0.005072 0.002247 7 C 0.020927 0.004553 -0.004183 0.003312 -0.054884 0.010514 8 H -0.000672 -0.000250 0.000446 0.000230 -0.000484 -0.001306 9 C -0.016607 -0.002598 0.001464 -0.001459 0.059265 -0.006674 10 H 0.001384 0.000236 -0.000469 0.000224 -0.006565 -0.000812 11 H -0.001328 -0.000174 0.000095 -0.000113 0.003796 0.000121 12 C 0.000295 0.000062 0.000114 -0.000012 -0.003907 0.000063 13 H -0.000071 0.000013 -0.000021 0.000003 -0.000020 0.000228 14 H -0.000016 -0.000005 0.000017 -0.000009 0.000343 0.000116 15 H 0.000073 -0.000024 0.000016 -0.000029 -0.000979 -0.000128 16 O 0.005031 0.000209 -0.000529 0.002846 -0.017642 -0.002963 17 O 0.009710 0.001366 -0.000339 0.000175 -0.024544 0.004586 18 H -0.000072 -0.000017 0.000002 -0.000004 0.000099 0.000028 19 O 0.002212 0.000217 -0.000250 0.000298 -0.005565 -0.000188 20 O 0.000496 0.000026 0.000014 0.000012 -0.001823 -0.000136 7 8 9 10 11 12 1 C 0.020927 -0.000672 -0.016607 0.001384 -0.001328 0.000295 2 H 0.004553 -0.000250 -0.002598 0.000236 -0.000174 0.000062 3 H -0.004183 0.000446 0.001464 -0.000469 0.000095 0.000114 4 H 0.003312 0.000230 -0.001459 0.000224 -0.000113 -0.000012 5 C -0.054884 -0.000484 0.059265 -0.006565 0.003796 -0.003907 6 H 0.010514 -0.001306 -0.006674 -0.000812 0.000121 0.000063 7 C 0.014126 0.013523 -0.103039 0.005061 -0.000540 0.016181 8 H 0.013523 0.014409 -0.002973 -0.001387 0.002085 0.001260 9 C -0.103039 -0.002973 0.811697 -0.024230 0.046912 -0.030158 10 H 0.005061 -0.001387 -0.024230 -0.099115 0.006948 0.003428 11 H -0.000540 0.002085 0.046912 0.006948 -0.044306 0.001805 12 C 0.016181 0.001260 -0.030158 0.003428 0.001805 -0.003027 13 H 0.001725 0.000246 -0.003510 -0.001074 0.000563 0.008596 14 H -0.000648 -0.000134 -0.005118 0.001602 0.000800 0.004232 15 H 0.002109 -0.000033 0.001264 0.002546 -0.001237 -0.002115 16 O -0.013456 0.000083 0.041602 -0.006603 0.002563 -0.000289 17 O 0.046293 0.001183 -0.160287 -0.008370 -0.011041 0.003893 18 H -0.000431 -0.000009 -0.000092 -0.000212 0.000116 0.000016 19 O 0.004610 -0.001231 -0.001469 0.000025 0.000573 -0.000705 20 O 0.004064 -0.000555 -0.002279 0.000016 0.000291 0.000053 13 14 15 16 17 18 1 C -0.000071 -0.000016 0.000073 0.005031 0.009710 -0.000072 2 H 0.000013 -0.000005 -0.000024 0.000209 0.001366 -0.000017 3 H -0.000021 0.000017 0.000016 -0.000529 -0.000339 0.000002 4 H 0.000003 -0.000009 -0.000029 0.002846 0.000175 -0.000004 5 C -0.000020 0.000343 -0.000979 -0.017642 -0.024544 0.000099 6 H 0.000228 0.000116 -0.000128 -0.002963 0.004586 0.000028 7 C 0.001725 -0.000648 0.002109 -0.013456 0.046293 -0.000431 8 H 0.000246 -0.000134 -0.000033 0.000083 0.001183 -0.000009 9 C -0.003510 -0.005118 0.001264 0.041602 -0.160287 -0.000092 10 H -0.001074 0.001602 0.002546 -0.006603 -0.008370 -0.000212 11 H 0.000563 0.000800 -0.001237 0.002563 -0.011041 0.000116 12 C 0.008596 0.004232 -0.002115 -0.000289 0.003893 0.000016 13 H 0.008438 0.001473 0.000641 -0.000273 0.000933 0.000019 14 H 0.001473 -0.001083 0.001039 0.000142 -0.000349 0.000004 15 H 0.000641 0.001039 0.001345 0.000246 -0.000240 -0.000009 16 O -0.000273 0.000142 0.000246 0.107577 -0.046416 0.000040 17 O 0.000933 -0.000349 -0.000240 -0.046416 0.569158 -0.000028 18 H 0.000019 0.000004 -0.000009 0.000040 -0.000028 0.000228 19 O -0.000001 0.000083 0.000058 0.001561 -0.000513 0.000452 20 O 0.000047 -0.000028 0.000020 0.000015 0.000002 -0.000023 19 20 1 C 0.002212 0.000496 2 H 0.000217 0.000026 3 H -0.000250 0.000014 4 H 0.000298 0.000012 5 C -0.005565 -0.001823 6 H -0.000188 -0.000136 7 C 0.004610 0.004064 8 H -0.001231 -0.000555 9 C -0.001469 -0.002279 10 H 0.000025 0.000016 11 H 0.000573 0.000291 12 C -0.000705 0.000053 13 H -0.000001 0.000047 14 H 0.000083 -0.000028 15 H 0.000058 0.000020 16 O 0.001561 0.000015 17 O -0.000513 0.000002 18 H 0.000452 -0.000023 19 O 0.001335 0.000016 20 O 0.000016 0.000582 Mulliken charges and spin densities: 1 2 1 C -1.093374 0.000202 2 H 0.290472 -0.000603 3 H 0.258355 -0.000155 4 H 0.225754 0.000440 5 C 0.656182 0.039032 6 H 0.416047 -0.001559 7 C 0.486288 -0.030182 8 H 0.416420 0.024430 9 C -0.511038 0.601712 10 H 0.435011 -0.127366 11 H 0.265507 0.007931 12 C -0.937949 -0.000215 13 H 0.261126 0.017959 14 H 0.206507 0.002463 15 H 0.313124 0.004560 16 O -0.478665 0.073743 17 O -0.541923 0.385171 18 H 0.170214 0.000108 19 O -0.539023 0.001519 20 O -0.299037 0.000811 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.318792 -0.000117 5 C 1.072229 0.037473 7 C 0.902708 -0.005751 9 C -0.245531 0.609642 12 C -0.157192 0.024767 16 O -0.478665 0.073743 17 O -0.106911 0.257805 19 O -0.539023 0.001519 20 O -0.128823 0.000918 APT charges: 1 1 C 0.033876 2 H 0.026496 3 H 0.005504 4 H -0.001364 5 C 0.420620 6 H -0.044362 7 C 0.234852 8 H -0.010916 9 C 0.267807 10 H -0.169640 11 H -0.026019 12 C -0.017316 13 H -0.012497 14 H 0.004712 15 H 0.008426 16 O -0.419490 17 O 0.044811 18 H 0.252907 19 O -0.302823 20 O -0.295586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064511 5 C 0.376258 7 C 0.223937 9 C 0.241788 12 C -0.016675 16 O -0.419490 17 O -0.124829 19 O -0.302823 20 O -0.042678 Electronic spatial extent (au): = 1292.2077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1982 Y= -0.1191 Z= 1.5567 Tot= 2.6962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1071 YY= -58.3684 ZZ= -52.6932 XY= 4.6726 XZ= -7.0953 YZ= 3.5103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6158 YY= -3.6455 ZZ= 2.0297 XY= 4.6726 XZ= -7.0953 YZ= 3.5103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5571 YYY= -2.2635 ZZZ= -8.8045 XYY= 5.0948 XXY= -7.4290 XXZ= -6.5824 XZZ= 9.5823 YZZ= -9.1144 YYZ= -3.7267 XYZ= 3.6766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -704.8480 YYYY= -675.9225 ZZZZ= -227.8388 XXXY= -25.9432 XXXZ= -29.7172 YYYX= -2.7651 YYYZ= 11.7853 ZZZX= -11.8989 ZZZY= 8.7903 XXYY= -228.3488 XXZZ= -145.7372 YYZZ= -140.8638 XXYZ= 19.6751 YYXZ= -17.1664 ZZXY= -18.0200 N-N= 5.142155780605D+02 E-N=-2.195455975087D+03 KE= 4.949832022994D+02 Exact polarizability: 104.184 2.826 87.315 2.215 -1.082 75.056 Approx polarizability: 105.351 -1.171 90.552 4.003 -2.427 85.703 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00065 -0.73116 -0.26090 -0.24389 2 H(1) 0.00004 0.15712 0.05606 0.05241 3 H(1) -0.00018 -0.81947 -0.29241 -0.27335 4 H(1) 0.00022 0.98709 0.35222 0.32926 5 C(13) 0.00067 0.75376 0.26896 0.25143 6 H(1) 0.00019 0.84911 0.30298 0.28323 7 C(13) 0.00149 1.67285 0.59691 0.55800 8 H(1) 0.01454 64.99062 23.19027 21.67854 9 C(13) 0.07473 84.00755 29.97598 28.02190 10 H(1) -0.02324 -103.88647 -37.06928 -34.65280 11 H(1) -0.00227 -10.15986 -3.62529 -3.38896 12 C(13) -0.00860 -9.66352 -3.44818 -3.22340 13 H(1) 0.01572 70.26577 25.07257 23.43814 14 H(1) 0.00214 9.57684 3.41725 3.19449 15 H(1) 0.00357 15.96728 5.69752 5.32611 16 O(17) 0.02048 -12.41389 -4.42958 -4.14083 17 O(17) 0.03575 -21.67093 -7.73273 -7.22865 18 H(1) 0.00008 0.33795 0.12059 0.11273 19 O(17) 0.00024 -0.14793 -0.05279 -0.04935 20 O(17) -0.00089 0.53955 0.19252 0.17997 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000853 0.002242 -0.001389 2 Atom -0.000829 0.003331 -0.002502 3 Atom -0.000537 0.000936 -0.000399 4 Atom 0.000718 0.000125 -0.000843 5 Atom 0.042755 -0.018893 -0.023862 6 Atom -0.001172 -0.005426 0.006598 7 Atom 0.003398 0.006799 -0.010198 8 Atom -0.005835 0.001380 0.004455 9 Atom 0.225659 -0.088828 -0.136831 10 Atom 0.163767 -0.080239 -0.083528 11 Atom 0.008112 -0.032751 0.024639 12 Atom 0.003912 -0.008497 0.004585 13 Atom 0.001118 -0.002953 0.001835 14 Atom -0.000097 0.005861 -0.005764 15 Atom -0.005930 -0.002090 0.008020 16 Atom 0.394197 -0.223376 -0.170821 17 Atom 1.556664 -0.649232 -0.907432 18 Atom -0.001360 0.002852 -0.001492 19 Atom 0.000230 0.009693 -0.009923 20 Atom 0.002281 0.003327 -0.005609 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003283 -0.001613 -0.003887 2 Atom 0.002459 -0.000081 -0.000995 3 Atom 0.001675 -0.001076 -0.002541 4 Atom 0.002457 -0.001750 -0.002078 5 Atom -0.012139 0.008818 -0.010760 6 Atom 0.000537 -0.004674 -0.002180 7 Atom -0.013140 0.012453 -0.014958 8 Atom 0.000740 0.000042 -0.006424 9 Atom -0.382614 0.345442 -0.232594 10 Atom -0.087812 0.087103 -0.034681 11 Atom -0.022310 -0.026554 0.001381 12 Atom 0.002976 0.017194 0.006519 13 Atom 0.000790 0.007609 0.002332 14 Atom 0.007683 0.003421 0.004397 15 Atom -0.000717 0.000659 0.008020 16 Atom -0.157212 -0.122152 0.016993 17 Atom -0.801703 0.168352 -0.045657 18 Atom -0.002699 -0.000926 0.002360 19 Atom 0.004701 0.000736 0.007037 20 Atom 0.006807 -0.000575 0.000627 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -0.532 -0.190 -0.177 -0.2441 0.6041 0.7586 1 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 0.8625 -0.2223 0.4545 Bcc 0.0065 0.874 0.312 0.292 0.4432 0.7653 -0.4668 Baa -0.0028 -1.479 -0.528 -0.493 -0.3067 0.2723 0.9120 2 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 0.8585 -0.3346 0.3886 Bcc 0.0046 2.452 0.875 0.818 0.4110 0.9022 -0.1312 Baa -0.0024 -1.272 -0.454 -0.424 -0.1528 0.6480 0.7462 3 H(1) Bbb -0.0014 -0.757 -0.270 -0.252 0.8964 -0.2269 0.3807 Bcc 0.0038 2.029 0.724 0.677 0.4160 0.7271 -0.5462 Baa -0.0025 -1.342 -0.479 -0.448 -0.1384 0.6889 0.7115 4 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 0.7530 -0.3934 0.5274 Bcc 0.0043 2.298 0.820 0.767 0.6433 0.6088 -0.4643 Baa -0.0324 -4.351 -1.553 -1.451 0.0101 0.6278 0.7783 5 C(13) Bbb -0.0143 -1.915 -0.683 -0.639 0.2541 0.7512 -0.6092 Bcc 0.0467 6.267 2.236 2.090 0.9671 -0.2039 0.1520 Baa -0.0058 -3.114 -1.111 -1.039 0.0947 0.9739 0.2064 6 H(1) Bbb -0.0033 -1.755 -0.626 -0.585 0.9048 -0.1707 0.3901 Bcc 0.0091 4.868 1.737 1.624 -0.4152 -0.1498 0.8973 Baa -0.0201 -2.694 -0.961 -0.898 -0.2688 0.3648 0.8915 7 C(13) Bbb -0.0081 -1.092 -0.389 -0.364 0.7660 0.6421 -0.0318 Bcc 0.0282 3.785 1.351 1.263 -0.5840 0.6743 -0.4520 Baa -0.0060 -3.204 -1.143 -1.069 0.9670 -0.2153 -0.1361 8 H(1) Bbb -0.0035 -1.883 -0.672 -0.628 0.2532 0.7544 0.6056 Bcc 0.0095 5.087 1.815 1.697 -0.0277 -0.6201 0.7840 Baa -0.3467 -46.520 -16.599 -15.517 -0.0496 0.6274 0.7771 9 C(13) Bbb -0.3448 -46.268 -16.510 -15.433 0.6686 0.5989 -0.4408 Bcc 0.6915 92.788 33.109 30.951 0.7420 -0.4977 0.4492 Baa -0.1167 -62.266 -22.218 -20.770 -0.0400 0.6364 0.7703 10 H(1) Bbb -0.1041 -55.565 -19.827 -18.535 0.4171 0.7112 -0.5659 Bcc 0.2208 117.832 42.045 39.304 0.9080 -0.2987 0.2939 Baa -0.0441 -23.522 -8.393 -7.846 0.4550 0.8763 0.1582 11 H(1) Bbb -0.0029 -1.522 -0.543 -0.508 0.6335 -0.4434 0.6341 Bcc 0.0469 25.044 8.936 8.354 -0.6258 0.1883 0.7569 Baa -0.0143 -1.915 -0.683 -0.639 -0.5626 -0.4745 0.6770 12 C(13) Bbb -0.0086 -1.158 -0.413 -0.386 -0.4787 0.8546 0.2012 Bcc 0.0229 3.073 1.096 1.025 0.6741 0.2109 0.7079 Baa -0.0065 -3.456 -1.233 -1.153 -0.6572 -0.3078 0.6880 13 H(1) Bbb -0.0030 -1.611 -0.575 -0.537 -0.3438 0.9347 0.0898 Bcc 0.0095 5.067 1.808 1.690 0.6708 0.1775 0.7201 Baa -0.0075 -3.991 -1.424 -1.331 -0.2844 -0.1484 0.9472 14 H(1) Bbb -0.0053 -2.833 -1.011 -0.945 0.7883 -0.5985 0.1429 Bcc 0.0128 6.824 2.435 2.276 0.5456 0.7873 0.2872 Baa -0.0072 -3.849 -1.373 -1.284 0.5940 0.7010 -0.3947 15 H(1) Bbb -0.0052 -2.792 -0.996 -0.931 0.8043 -0.5252 0.2778 Bcc 0.0124 6.641 2.370 2.215 0.0126 0.4825 0.8758 Baa -0.2631 19.039 6.794 6.351 0.2586 0.9514 0.1671 16 O(17) Bbb -0.1928 13.954 4.979 4.654 0.1452 -0.2093 0.9670 Bcc 0.4560 -32.993 -11.773 -11.005 0.9550 -0.2258 -0.1922 Baa -0.9238 66.847 23.853 22.298 -0.2133 -0.4813 0.8502 17 O(17) Bbb -0.9045 65.451 23.355 21.832 0.2315 0.8206 0.5225 Bcc 1.8283 -132.298 -47.207 -44.130 0.9492 -0.3083 0.0636 Baa -0.0028 -1.487 -0.531 -0.496 0.7049 0.5332 -0.4678 18 H(1) Bbb -0.0023 -1.252 -0.447 -0.418 0.5847 -0.0635 0.8087 Bcc 0.0051 2.739 0.977 0.914 -0.4015 0.8436 0.3566 Baa -0.0122 0.885 0.316 0.295 0.0639 -0.3174 0.9462 19 O(17) Bbb -0.0014 0.100 0.036 0.033 0.9411 -0.2962 -0.1629 Bcc 0.0136 -0.985 -0.351 -0.329 0.3319 0.9009 0.2798 Baa -0.0060 0.432 0.154 0.144 0.2892 -0.2734 0.9174 20 O(17) Bbb -0.0037 0.264 0.094 0.088 0.6745 -0.6218 -0.3980 Bcc 0.0096 -0.697 -0.249 -0.232 0.6793 0.7339 0.0046 --------------------------------------------------------------------------------- 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 ----1845.7060 -5.7942 -0.0009 0.0002 0.0004 1.1207 Low frequencies --- 7.3743 66.8312 108.8606 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.0445270 72.1384759 17.6664788 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 -- -1845.7058 66.8195 108.8605 Red. masses -- 1.1086 3.7468 5.3878 Frc consts -- 2.2251 0.0099 0.0376 IR Inten -- 796.0268 1.5122 4.2415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.10 0.17 0.13 -0.04 -0.01 2 1 0.00 0.00 0.00 0.01 0.00 0.25 0.06 0.03 -0.08 3 1 0.00 0.00 0.00 -0.02 0.20 0.23 0.23 -0.11 -0.09 4 1 0.00 -0.01 0.00 0.01 0.14 0.12 0.14 -0.08 0.13 5 6 0.00 0.00 0.01 0.05 0.04 0.04 0.07 0.00 0.01 6 1 0.01 0.00 -0.01 0.08 0.11 -0.03 0.11 -0.05 0.06 7 6 0.01 0.00 0.00 0.03 -0.02 0.02 0.06 0.01 -0.11 8 1 -0.02 -0.01 0.00 0.04 -0.10 0.00 0.11 -0.09 -0.16 9 6 -0.05 0.03 -0.04 0.06 -0.01 0.09 0.03 0.06 -0.05 10 1 0.91 -0.28 0.25 0.10 -0.10 -0.08 0.01 0.01 -0.07 11 1 0.07 -0.06 0.08 0.22 0.00 0.23 0.11 0.11 0.00 12 6 0.01 0.00 0.01 -0.19 0.06 0.14 -0.16 0.12 -0.02 13 1 0.00 0.01 0.01 -0.28 0.14 0.32 -0.22 0.20 0.12 14 1 0.00 0.00 0.00 -0.15 0.06 0.17 -0.16 0.13 0.00 15 1 0.00 0.00 0.00 -0.34 0.06 -0.03 -0.28 0.10 -0.14 16 8 0.01 0.02 -0.01 0.05 -0.06 0.00 -0.03 0.06 0.07 17 8 -0.04 -0.02 0.00 0.11 -0.10 -0.15 -0.01 0.05 0.07 18 1 0.00 0.01 0.00 -0.13 -0.01 -0.21 0.29 -0.10 0.34 19 8 0.00 0.00 0.00 -0.04 0.03 -0.07 0.04 0.08 -0.22 20 8 0.00 0.00 0.00 -0.05 -0.02 -0.19 -0.12 -0.31 0.21 4 5 6 A A A Frequencies -- 147.0383 185.0170 194.3233 Red. masses -- 2.6284 1.1033 3.8178 Frc consts -- 0.0335 0.0223 0.0849 IR Inten -- 7.6216 0.3386 2.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.11 0.01 -0.02 0.01 -0.11 0.14 0.12 2 1 0.12 -0.11 0.24 0.08 -0.06 0.05 -0.07 -0.06 0.30 3 1 -0.01 0.21 0.22 -0.02 0.04 0.06 -0.28 0.33 0.29 4 1 0.00 0.01 0.00 -0.01 -0.05 -0.05 -0.11 0.27 -0.09 5 6 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.02 0.00 -0.04 6 1 -0.01 0.07 -0.09 -0.02 0.00 0.00 0.18 0.02 -0.03 7 6 -0.01 0.04 -0.04 -0.01 0.01 0.00 0.00 -0.09 -0.13 8 1 -0.01 -0.02 -0.06 -0.01 -0.01 -0.01 0.00 -0.07 -0.12 9 6 -0.03 0.08 0.03 0.00 0.01 0.01 -0.02 -0.07 -0.09 10 1 -0.09 0.09 0.10 -0.02 0.01 0.01 -0.01 -0.02 -0.06 11 1 -0.13 0.15 -0.07 -0.02 -0.01 0.00 0.03 -0.02 -0.07 12 6 0.14 -0.10 0.12 0.05 -0.02 0.00 -0.13 -0.13 0.01 13 1 0.30 -0.20 -0.18 -0.32 -0.25 0.36 -0.20 -0.17 0.08 14 1 -0.01 0.02 0.23 0.58 -0.25 -0.03 -0.09 -0.09 0.12 15 1 0.30 -0.30 0.37 -0.07 0.42 -0.31 -0.21 -0.19 -0.06 16 8 -0.01 -0.08 -0.06 -0.02 -0.01 0.00 -0.07 0.08 0.03 17 8 -0.09 -0.04 -0.08 -0.02 -0.01 0.00 -0.01 0.06 0.05 18 1 0.17 0.18 0.14 0.04 0.07 0.03 0.19 -0.16 0.06 19 8 0.01 0.09 -0.12 0.00 0.03 -0.03 0.12 -0.10 -0.09 20 8 -0.04 -0.02 0.07 -0.01 0.02 0.01 0.18 0.08 0.07 7 8 9 A A A Frequencies -- 197.5693 217.9044 259.2720 Red. masses -- 1.1501 1.1010 3.4805 Frc consts -- 0.0265 0.0308 0.1378 IR Inten -- 3.4580 110.9736 3.6481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.04 -0.03 -0.01 0.21 -0.01 0.02 2 1 -0.43 0.25 -0.22 0.14 -0.07 0.04 0.33 -0.09 0.09 3 1 0.36 -0.30 -0.30 -0.01 0.05 0.05 0.30 0.14 0.06 4 1 0.11 0.07 0.56 0.01 -0.07 -0.10 0.16 -0.17 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.06 -0.07 6 1 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.07 -0.09 7 6 0.00 0.00 -0.02 0.00 0.02 -0.01 0.03 0.06 -0.05 8 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.03 0.24 0.00 9 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.03 0.06 -0.11 10 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.07 0.13 -0.04 11 1 0.00 0.01 -0.01 0.02 -0.02 0.01 -0.02 0.16 -0.14 12 6 0.00 -0.05 0.04 0.01 0.00 0.02 -0.09 -0.12 0.09 13 1 -0.05 -0.11 0.06 0.01 -0.02 0.00 -0.23 -0.29 0.15 14 1 0.07 -0.05 0.08 0.01 0.01 0.03 0.04 -0.05 0.32 15 1 -0.02 -0.03 0.01 0.01 -0.02 0.02 -0.19 -0.20 0.02 16 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.07 17 8 -0.01 -0.01 -0.05 0.00 0.00 0.00 -0.08 0.10 0.00 18 1 -0.02 -0.14 0.00 -0.31 -0.91 -0.12 -0.13 0.12 -0.07 19 8 0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.05 -0.12 0.19 20 8 0.02 0.04 0.02 -0.01 0.04 0.03 -0.03 -0.08 -0.05 10 11 12 A A A Frequencies -- 269.6461 322.5470 383.4356 Red. masses -- 4.1722 4.1997 3.8536 Frc consts -- 0.1787 0.2574 0.3338 IR Inten -- 2.4714 0.3402 1.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.10 -0.06 0.11 -0.07 0.14 -0.04 0.06 -0.10 2 1 0.44 -0.08 -0.06 0.04 -0.18 0.23 0.00 0.21 -0.23 3 1 0.09 -0.03 0.00 0.40 0.09 0.10 -0.31 -0.16 -0.10 4 1 0.05 -0.33 -0.23 0.11 -0.22 0.37 -0.03 0.21 -0.30 5 6 -0.03 0.05 0.08 -0.07 -0.02 -0.09 0.12 0.01 0.15 6 1 0.00 -0.06 0.20 -0.13 0.04 -0.16 0.06 0.02 0.12 7 6 -0.05 0.01 -0.01 -0.11 -0.03 -0.02 0.06 0.04 -0.01 8 1 -0.04 -0.02 -0.02 -0.14 -0.10 -0.02 0.28 0.06 -0.09 9 6 0.05 -0.08 -0.03 0.03 -0.12 0.00 -0.01 0.01 -0.17 10 1 0.11 -0.18 -0.16 0.12 -0.06 -0.03 -0.04 0.05 -0.12 11 1 0.14 -0.16 0.07 0.07 -0.21 0.06 -0.03 0.04 -0.19 12 6 -0.01 -0.10 0.00 -0.05 -0.03 -0.08 -0.09 -0.13 -0.03 13 1 0.05 -0.08 -0.07 0.01 0.11 -0.06 -0.16 -0.24 -0.01 14 1 -0.11 -0.03 0.07 -0.17 -0.02 -0.15 -0.04 -0.04 0.18 15 1 -0.01 -0.24 0.06 -0.07 -0.07 -0.09 -0.17 -0.26 -0.07 16 8 -0.19 0.13 0.17 0.11 -0.01 -0.16 0.20 -0.13 0.08 17 8 0.13 -0.05 -0.19 0.13 0.04 0.17 -0.02 -0.06 0.04 18 1 0.10 0.33 0.11 0.05 0.24 0.13 -0.01 0.14 0.10 19 8 -0.04 0.02 -0.02 -0.10 0.03 -0.08 -0.08 0.07 -0.02 20 8 -0.02 0.12 0.06 -0.08 0.18 0.08 -0.10 0.12 0.07 13 14 15 A A A Frequencies -- 467.6289 519.8006 534.5409 Red. masses -- 4.2929 4.6996 4.3439 Frc consts -- 0.5531 0.7482 0.7313 IR Inten -- 2.2897 5.8110 0.8839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.01 0.13 0.17 -0.11 -0.09 -0.15 0.07 2 1 -0.25 -0.11 0.07 0.17 0.23 -0.16 -0.22 -0.26 0.16 3 1 -0.15 0.00 0.05 0.03 0.10 -0.11 -0.14 -0.08 0.13 4 1 -0.07 0.12 0.03 0.13 0.21 -0.20 -0.05 0.02 0.08 5 6 -0.06 -0.06 -0.09 0.12 0.08 -0.07 0.06 -0.16 0.02 6 1 -0.11 -0.06 -0.10 0.23 0.14 -0.12 0.10 -0.26 0.13 7 6 0.04 0.17 -0.11 0.02 -0.11 -0.10 -0.01 -0.04 -0.17 8 1 0.00 0.31 -0.05 -0.08 -0.21 -0.09 0.17 -0.01 -0.23 9 6 0.26 0.08 -0.15 0.16 -0.06 0.10 -0.05 0.19 -0.03 10 1 0.10 -0.15 -0.19 -0.04 -0.06 0.14 0.03 0.17 0.04 11 1 0.45 -0.01 0.04 0.25 0.02 0.16 -0.10 0.42 -0.15 12 6 0.05 0.02 0.05 0.08 0.11 0.07 0.06 0.14 0.08 13 1 -0.01 -0.01 0.11 0.13 0.33 0.16 0.05 0.05 0.02 14 1 0.02 0.16 0.31 -0.02 0.06 -0.12 0.13 0.12 0.09 15 1 -0.11 -0.23 -0.02 0.05 0.19 0.01 0.12 0.20 0.12 16 8 -0.17 -0.05 -0.02 -0.09 -0.07 0.00 0.07 0.05 0.05 17 8 0.08 -0.14 0.15 -0.17 -0.07 0.06 0.11 0.05 -0.09 18 1 -0.05 0.08 -0.01 0.01 0.11 0.08 -0.02 0.05 0.06 19 8 0.00 0.06 0.09 -0.12 -0.19 -0.03 -0.12 -0.20 0.00 20 8 -0.03 -0.01 -0.01 -0.06 0.12 0.06 -0.05 0.08 0.05 16 17 18 A A A Frequencies -- 639.6594 679.5861 766.2709 Red. masses -- 4.4373 3.5145 1.2012 Frc consts -- 1.0697 0.9563 0.4156 IR Inten -- 9.4863 8.5336 5.6582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.05 0.07 0.05 -0.05 0.02 0.01 -0.01 2 1 -0.26 -0.27 0.16 -0.27 -0.17 0.13 -0.05 -0.01 0.01 3 1 -0.13 -0.07 0.11 -0.03 0.17 0.06 -0.03 0.00 0.01 4 1 -0.03 0.07 0.08 0.18 0.46 -0.01 0.05 0.11 -0.02 5 6 0.08 -0.12 -0.02 0.21 -0.16 -0.19 0.05 -0.03 -0.01 6 1 0.03 -0.21 0.07 0.27 -0.24 -0.10 0.06 -0.05 0.01 7 6 0.12 -0.03 0.07 0.10 -0.05 0.07 -0.06 0.03 -0.03 8 1 0.09 -0.07 0.08 -0.02 -0.02 0.12 -0.03 0.07 -0.03 9 6 0.22 -0.13 -0.01 -0.13 -0.01 0.06 -0.07 0.02 0.01 10 1 -0.01 0.08 -0.03 0.00 -0.09 0.14 -0.03 -0.03 -0.41 11 1 0.39 -0.30 0.19 -0.33 0.14 -0.15 0.45 -0.29 0.52 12 6 0.02 -0.03 -0.01 -0.04 -0.04 -0.04 -0.03 0.01 0.00 13 1 0.01 0.19 0.17 -0.03 -0.11 -0.10 0.04 -0.21 -0.24 14 1 -0.11 0.03 0.00 0.00 -0.10 -0.10 0.12 -0.07 -0.04 15 1 -0.16 -0.15 -0.17 0.04 0.04 0.03 0.20 0.13 0.19 16 8 0.04 0.06 -0.01 -0.12 0.03 0.01 0.02 -0.01 0.01 17 8 -0.23 0.19 -0.14 0.08 -0.03 0.01 -0.01 0.02 0.01 18 1 -0.02 0.07 0.03 -0.09 0.03 0.01 0.00 0.02 0.00 19 8 -0.01 0.08 0.03 0.00 0.12 0.07 0.01 0.00 0.01 20 8 -0.06 0.04 0.01 -0.10 0.04 0.01 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 869.1956 912.6702 938.1295 Red. masses -- 2.5548 1.8160 1.8646 Frc consts -- 1.1372 0.8912 0.9668 IR Inten -- 16.8678 0.8005 6.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 -0.01 0.06 -0.09 -0.08 0.00 -0.04 2 1 0.17 0.20 -0.13 -0.07 -0.24 0.17 0.05 -0.15 0.10 3 1 -0.12 -0.28 -0.04 0.33 0.46 -0.02 0.27 0.28 -0.05 4 1 -0.10 -0.19 -0.09 0.02 -0.04 0.21 -0.12 -0.31 0.18 5 6 0.00 0.03 0.07 -0.06 -0.01 -0.07 -0.08 0.06 -0.04 6 1 -0.01 0.23 -0.15 -0.17 -0.15 0.07 -0.05 0.02 0.00 7 6 0.18 -0.11 0.14 0.01 -0.07 0.14 0.16 -0.01 -0.08 8 1 0.41 -0.24 0.02 0.01 -0.17 0.10 0.23 0.02 -0.09 9 6 -0.02 0.05 -0.04 0.01 0.04 -0.07 0.01 -0.01 0.05 10 1 -0.01 -0.14 -0.21 -0.04 -0.03 -0.17 -0.03 -0.02 0.04 11 1 0.15 0.08 0.08 0.00 -0.13 -0.04 0.20 0.32 0.12 12 6 -0.03 0.05 -0.01 0.03 0.08 -0.02 -0.07 -0.06 0.00 13 1 -0.06 -0.30 -0.20 -0.11 -0.21 -0.03 0.09 -0.03 -0.19 14 1 0.18 0.06 0.18 0.15 0.24 0.39 -0.01 -0.28 -0.36 15 1 0.12 0.01 0.16 -0.03 -0.18 0.03 0.18 0.26 0.14 16 8 -0.12 0.00 -0.14 0.04 0.01 0.08 0.04 0.02 0.05 17 8 0.03 0.05 0.02 -0.02 -0.03 0.00 -0.02 -0.04 0.00 18 1 0.04 -0.01 0.03 0.05 -0.01 0.01 -0.02 0.00 0.01 19 8 -0.01 -0.03 -0.03 -0.02 -0.03 -0.04 0.03 0.01 0.03 20 8 -0.03 0.03 0.01 0.01 0.01 0.00 -0.05 0.02 0.00 22 23 24 A A A Frequencies -- 995.2207 1036.3410 1057.6976 Red. masses -- 2.5595 2.5496 2.0851 Frc consts -- 1.4936 1.6133 1.3743 IR Inten -- 16.9708 2.5088 4.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 0.05 0.06 -0.05 0.05 -0.05 0.02 2 1 0.31 0.20 -0.10 -0.08 -0.05 0.05 -0.19 -0.03 -0.01 3 1 0.10 -0.12 -0.10 0.07 0.21 0.02 -0.22 -0.13 0.09 4 1 -0.19 -0.42 -0.02 0.11 0.23 0.06 0.12 0.28 -0.07 5 6 0.02 -0.01 -0.05 -0.06 -0.05 0.10 -0.02 0.05 0.00 6 1 0.45 0.14 -0.12 -0.38 -0.18 0.16 -0.20 -0.01 0.04 7 6 -0.07 -0.13 -0.08 0.01 0.06 0.02 -0.03 0.06 0.04 8 1 -0.32 -0.01 0.05 0.44 0.13 -0.12 -0.31 -0.05 0.11 9 6 -0.02 -0.02 -0.04 -0.07 0.00 -0.02 0.10 0.04 0.09 10 1 -0.01 -0.01 -0.10 0.00 0.02 -0.12 0.00 0.05 0.38 11 1 -0.04 -0.10 -0.05 -0.04 -0.24 0.06 0.08 0.26 0.01 12 6 0.04 0.07 0.01 0.06 -0.03 0.06 -0.08 0.00 -0.11 13 1 -0.05 -0.05 0.05 0.10 0.31 0.24 -0.14 -0.40 -0.30 14 1 0.08 0.18 0.25 -0.17 -0.03 -0.12 0.16 0.00 0.10 15 1 -0.02 -0.08 0.02 -0.10 0.03 -0.15 0.06 -0.13 0.09 16 8 0.04 0.01 0.04 -0.04 -0.04 -0.04 0.02 0.03 0.01 17 8 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.02 -0.03 -0.01 18 1 -0.10 -0.01 0.00 0.05 -0.08 0.04 0.05 -0.06 0.03 19 8 0.19 0.03 0.07 0.17 -0.09 -0.02 0.11 -0.09 -0.04 20 8 -0.16 0.04 -0.02 -0.15 0.05 -0.02 -0.09 0.03 -0.01 25 26 27 A A A Frequencies -- 1075.2168 1101.2404 1109.7686 Red. masses -- 4.6642 2.6757 2.8100 Frc consts -- 3.1770 1.9118 2.0390 IR Inten -- 11.6111 15.3357 9.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.03 -0.10 -0.03 0.02 0.01 -0.12 0.00 2 1 -0.15 -0.11 0.04 0.12 -0.03 0.02 -0.31 -0.19 0.04 3 1 -0.18 -0.19 0.06 0.10 -0.05 -0.08 -0.23 -0.12 0.10 4 1 0.00 0.02 -0.01 -0.17 -0.35 0.04 0.07 0.18 -0.04 5 6 0.07 0.08 -0.02 0.10 0.06 -0.12 0.00 0.19 -0.11 6 1 0.08 0.16 -0.10 0.19 0.21 -0.25 -0.10 0.26 -0.19 7 6 0.07 0.09 0.05 0.05 0.14 0.06 0.07 0.05 0.00 8 1 0.11 0.07 0.03 0.02 0.07 0.05 -0.14 0.11 0.08 9 6 -0.09 -0.04 0.01 -0.05 0.12 0.12 -0.05 -0.16 -0.07 10 1 -0.25 -0.05 -0.49 0.03 0.10 0.03 0.14 -0.21 -0.25 11 1 -0.25 -0.34 -0.04 -0.02 -0.29 0.27 -0.26 -0.13 -0.27 12 6 0.05 0.01 0.05 0.05 -0.09 -0.09 -0.01 0.08 0.11 13 1 0.04 0.17 0.18 -0.07 0.07 0.17 0.06 0.01 -0.04 14 1 -0.08 0.05 0.03 -0.18 0.04 0.00 0.09 0.00 0.02 15 1 -0.04 0.01 -0.04 -0.24 -0.30 -0.32 0.16 0.24 0.24 16 8 0.09 0.31 -0.07 -0.03 -0.08 0.07 0.00 -0.11 0.09 17 8 -0.10 -0.28 0.05 0.03 0.05 0.00 0.02 0.09 0.00 18 1 0.09 -0.04 0.03 0.13 -0.04 0.04 0.07 -0.02 0.02 19 8 0.01 -0.06 -0.04 -0.02 -0.09 -0.06 0.02 -0.02 -0.02 20 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1136.6410 1168.2164 1198.5969 Red. masses -- 1.6265 2.1344 2.6538 Frc consts -- 1.2381 1.7163 2.2462 IR Inten -- 8.7078 14.4659 10.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.05 0.06 0.03 -0.08 -0.08 -0.13 2 1 -0.03 0.02 -0.02 0.26 0.15 -0.04 -0.15 -0.50 0.26 3 1 -0.06 -0.07 0.02 0.15 -0.03 -0.11 0.15 0.35 0.01 4 1 0.02 0.05 -0.04 -0.12 -0.23 -0.01 -0.02 -0.13 0.35 5 6 0.00 0.01 -0.04 0.07 -0.11 -0.04 0.19 0.12 0.17 6 1 -0.02 0.04 -0.06 0.06 -0.09 -0.05 0.35 0.18 0.15 7 6 -0.06 -0.07 0.12 -0.05 0.11 0.13 -0.11 -0.01 0.02 8 1 -0.31 -0.08 0.20 0.02 0.31 0.15 -0.09 -0.03 0.01 9 6 0.04 0.12 -0.07 0.06 -0.05 -0.12 0.04 0.01 -0.02 10 1 0.05 -0.07 -0.46 -0.07 0.15 0.42 0.00 0.00 0.10 11 1 0.18 0.50 -0.07 -0.01 -0.13 -0.16 -0.01 0.08 -0.07 12 6 0.01 -0.09 0.04 -0.07 0.02 0.09 -0.02 0.00 0.00 13 1 0.14 0.26 0.09 0.11 0.01 -0.18 0.01 0.00 -0.04 14 1 -0.16 -0.18 -0.29 0.08 -0.16 -0.16 0.02 -0.03 -0.02 15 1 -0.03 0.15 -0.11 0.18 0.31 0.24 0.04 0.06 0.05 16 8 0.01 0.00 0.02 -0.01 0.02 0.00 -0.06 -0.02 -0.10 17 8 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 18 1 0.01 -0.03 0.00 0.15 -0.06 0.04 -0.06 0.01 -0.02 19 8 0.02 -0.01 -0.02 0.00 -0.05 -0.06 0.03 0.01 0.00 20 8 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1205.4271 1280.6038 1318.9079 Red. masses -- 1.4750 1.4385 1.2111 Frc consts -- 1.2628 1.3900 1.2412 IR Inten -- 5.1223 14.2355 5.3023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 2 1 -0.15 -0.06 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 3 1 -0.11 -0.05 0.06 0.01 -0.03 -0.01 0.01 0.03 0.01 4 1 0.06 0.11 -0.03 0.01 0.03 -0.05 0.01 0.02 0.01 5 6 -0.02 0.07 -0.04 0.02 0.00 -0.06 -0.01 0.00 0.02 6 1 -0.03 0.17 -0.13 -0.01 0.22 -0.29 0.10 0.02 0.02 7 6 -0.01 -0.09 0.02 -0.15 -0.02 0.04 0.01 -0.03 0.01 8 1 0.15 -0.06 -0.03 0.80 0.10 -0.28 0.00 0.71 0.21 9 6 -0.05 0.04 -0.11 0.05 -0.02 0.05 -0.06 -0.08 0.01 10 1 -0.21 0.38 0.61 0.12 -0.06 -0.10 -0.04 -0.06 0.06 11 1 0.33 -0.19 0.27 -0.05 0.21 -0.09 0.27 0.46 0.15 12 6 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.05 0.02 -0.04 13 1 0.05 0.13 0.07 -0.02 -0.03 -0.03 -0.08 0.03 0.15 14 1 -0.06 0.01 -0.02 0.06 0.00 0.03 -0.01 0.14 0.16 15 1 -0.02 0.06 -0.05 0.01 -0.06 0.03 0.01 -0.09 -0.02 16 8 0.00 0.01 0.03 0.01 0.01 0.04 0.00 0.00 -0.01 17 8 0.03 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.02 -0.01 -0.10 0.02 -0.03 0.15 -0.07 0.03 19 8 0.01 0.03 0.01 0.02 0.01 0.01 -0.02 0.00 -0.03 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1359.6928 1368.4765 1396.0553 Red. masses -- 1.4237 1.2656 1.3867 Frc consts -- 1.5507 1.3964 1.5923 IR Inten -- 2.4235 8.4818 32.8929 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 0.02 0.00 0.03 0.01 0.03 0.00 2 1 -0.06 0.01 -0.08 -0.12 0.04 -0.02 -0.07 -0.09 0.10 3 1 0.01 0.21 0.09 -0.09 -0.08 0.03 -0.09 -0.12 -0.03 4 1 0.12 0.23 0.03 -0.03 -0.08 -0.09 -0.04 -0.16 0.02 5 6 -0.12 -0.07 0.06 -0.05 0.09 -0.07 0.05 0.03 0.01 6 1 0.59 0.40 -0.28 0.49 -0.46 0.60 -0.44 -0.02 -0.04 7 6 0.03 -0.02 0.00 -0.02 -0.02 0.03 0.00 -0.13 -0.04 8 1 -0.02 0.20 0.08 0.24 0.11 -0.03 -0.02 0.56 0.15 9 6 0.05 0.06 0.02 0.02 0.03 0.01 0.05 0.07 0.03 10 1 0.02 0.02 -0.04 0.03 -0.01 -0.01 0.03 0.00 -0.04 11 1 -0.16 -0.27 -0.07 -0.06 -0.10 -0.03 -0.19 -0.32 -0.07 12 6 -0.03 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.04 13 1 0.03 -0.01 -0.07 0.02 0.00 -0.04 0.06 -0.19 -0.22 14 1 0.01 -0.06 -0.05 0.01 -0.03 -0.02 -0.01 -0.12 -0.21 15 1 0.00 0.04 0.01 -0.01 0.02 -0.01 -0.18 -0.08 -0.13 16 8 0.01 0.00 0.01 0.00 -0.03 -0.03 0.00 0.01 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.27 -0.09 0.06 0.16 -0.06 0.04 0.09 -0.02 0.02 19 8 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 20 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1410.6843 1417.4471 1426.6365 Red. masses -- 1.1649 1.2852 1.3549 Frc consts -- 1.3659 1.5213 1.6247 IR Inten -- 47.7690 3.7578 12.9134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.03 0.04 -0.01 -0.08 -0.11 0.05 2 1 0.00 -0.05 0.05 -0.10 -0.10 0.11 0.27 0.32 -0.31 3 1 -0.02 -0.06 -0.03 -0.14 -0.13 -0.02 0.43 0.34 0.05 4 1 -0.02 -0.06 0.01 -0.03 -0.17 0.04 0.04 0.46 -0.16 5 6 0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.05 -0.01 6 1 -0.19 0.01 -0.05 -0.09 0.00 -0.02 -0.22 -0.10 0.09 7 6 -0.03 -0.01 -0.02 0.01 -0.03 -0.01 0.00 -0.05 -0.01 8 1 0.02 -0.22 -0.09 -0.03 0.15 0.05 -0.01 0.12 0.03 9 6 0.00 -0.01 0.00 0.02 0.04 0.02 0.01 0.03 0.01 10 1 0.01 0.02 0.00 0.04 0.02 -0.05 0.01 0.00 -0.02 11 1 0.03 0.07 0.01 -0.11 -0.17 -0.03 -0.06 -0.11 -0.02 12 6 0.00 -0.01 -0.02 -0.07 -0.08 -0.09 -0.02 -0.02 -0.02 13 1 -0.01 0.08 0.06 0.05 0.49 0.22 0.04 0.15 0.03 14 1 0.04 0.02 0.07 0.23 0.07 0.42 0.09 0.01 0.12 15 1 0.07 0.02 0.06 0.35 0.22 0.28 0.08 0.06 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.84 -0.33 0.18 -0.14 0.06 -0.03 0.05 -0.01 0.01 19 8 -0.02 0.03 0.06 0.00 0.00 -0.01 0.00 0.01 0.00 20 8 -0.02 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.8359 1490.5332 1497.2726 Red. masses -- 1.0455 1.0427 1.0541 Frc consts -- 1.3672 1.3649 1.3924 IR Inten -- 3.9505 4.6356 7.2314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.02 0.03 0.00 0.00 0.00 2 1 0.01 -0.10 0.10 0.00 -0.33 0.33 0.05 -0.06 0.06 3 1 0.11 -0.11 -0.10 0.43 -0.34 -0.36 0.03 -0.07 -0.05 4 1 0.00 0.07 -0.10 -0.03 0.26 -0.44 0.01 0.06 -0.01 5 6 -0.01 0.00 0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 6 1 0.03 0.02 -0.01 0.07 0.05 0.00 0.06 0.01 0.01 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 8 1 0.01 -0.02 -0.02 -0.02 0.01 0.01 -0.02 -0.03 0.00 9 6 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.03 -0.01 -0.01 10 1 -0.02 -0.07 0.03 0.00 0.00 0.00 0.00 0.03 -0.01 11 1 0.02 0.07 0.02 -0.01 -0.04 -0.01 0.04 0.06 0.04 12 6 -0.01 -0.04 0.03 0.01 0.01 -0.01 -0.03 0.04 0.02 13 1 0.37 0.06 -0.44 -0.13 -0.07 0.13 0.23 0.35 -0.09 14 1 0.06 0.15 0.41 -0.10 -0.01 -0.10 0.62 -0.28 -0.10 15 1 -0.26 0.36 -0.43 0.10 -0.03 0.12 -0.21 -0.51 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 -0.01 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 43 44 45 A A A Frequencies -- 1504.0171 1589.9662 2999.1918 Red. masses -- 1.0522 1.0583 1.0825 Frc consts -- 1.4023 1.5763 5.7371 IR Inten -- 6.1264 16.1754 16.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.63 -0.14 0.15 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.23 -0.28 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.01 4 1 0.16 0.35 0.50 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.03 -0.05 0.05 0.01 -0.01 0.01 0.01 -0.09 -0.08 7 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.03 0.02 -0.07 8 1 0.04 0.02 -0.01 -0.02 0.01 0.02 0.33 -0.23 0.90 9 6 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.38 0.87 -0.26 0.00 0.00 0.00 11 1 -0.01 -0.03 0.00 -0.03 0.07 -0.04 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.03 0.02 0.00 -0.05 -0.06 -0.04 0.02 -0.03 14 1 -0.05 0.02 0.00 -0.01 0.03 0.03 0.00 -0.01 0.01 15 1 0.02 0.04 0.01 -0.01 0.03 -0.02 0.02 -0.01 -0.02 16 8 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.01 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 -- 3029.6218 3044.7986 3071.7938 Red. masses -- 1.0418 1.0840 1.0361 Frc consts -- 5.6341 5.9208 5.7600 IR Inten -- 18.0789 23.2367 15.1596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 0.02 2 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.33 0.38 3 1 0.00 0.00 0.00 -0.03 0.03 -0.05 -0.24 0.27 -0.53 4 1 0.00 0.00 0.00 0.07 -0.02 -0.01 0.55 -0.15 -0.09 5 6 0.00 0.00 0.00 0.01 -0.06 -0.06 0.00 0.01 0.00 6 1 0.01 -0.03 -0.03 -0.13 0.70 0.68 0.01 -0.05 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.02 -0.01 0.05 0.04 -0.03 0.11 -0.01 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.61 -0.33 0.42 0.03 -0.02 0.02 0.00 0.00 0.00 14 1 0.11 0.30 -0.17 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 -0.34 0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3096.0816 3132.1773 3147.9404 Red. masses -- 1.0947 1.0978 1.1023 Frc consts -- 6.1828 6.3453 6.4357 IR Inten -- 10.7618 10.4721 12.5093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.05 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.13 0.13 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.31 0.61 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.62 -0.17 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.02 0.07 -0.24 0.08 0.28 0.03 -0.01 -0.04 12 6 -0.07 0.05 0.01 -0.04 -0.05 0.06 0.00 0.00 0.00 13 1 0.41 -0.21 0.30 -0.12 0.05 -0.07 0.00 0.00 0.00 14 1 -0.12 -0.23 0.13 0.28 0.69 -0.37 0.00 0.01 0.00 15 1 0.56 -0.19 -0.50 0.27 -0.10 -0.23 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3149.4798 3163.9076 3842.9384 Red. masses -- 1.0886 1.1030 1.0684 Frc consts -- 6.3623 6.5056 9.2959 IR Inten -- 14.1449 9.3870 49.0573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.05 -0.07 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.03 0.56 0.63 0.00 0.00 0.00 3 1 0.01 -0.01 0.03 0.09 -0.10 0.17 0.00 0.00 0.00 4 1 0.04 -0.01 -0.01 -0.46 0.12 0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 -0.01 0.05 0.05 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.05 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.58 0.18 0.69 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 -0.26 0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.16 0.06 0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.05 -0.96 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 -0.02 0.00 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1071.209271213.038011823.64298 X 0.88397 0.46690 -0.02447 Y -0.46665 0.88431 0.01532 Z 0.02879 -0.00213 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08086 0.07140 0.04749 Rotational constants (GHZ): 1.68477 1.48779 0.98964 1 imaginary frequencies ignored. Zero-point vibrational energy 418647.2 (Joules/Mol) 100.05907 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.14 156.63 211.56 266.20 279.59 (Kelvin) 284.26 313.52 373.03 387.96 464.07 551.68 672.81 747.88 769.08 920.33 977.77 1102.49 1250.58 1313.13 1349.76 1431.90 1491.06 1521.79 1547.00 1584.44 1596.71 1635.37 1680.80 1724.51 1734.34 1842.50 1897.61 1956.29 1968.93 2008.61 2029.66 2039.39 2052.61 2143.54 2144.54 2154.24 2163.94 2287.60 4315.16 4358.94 4380.78 4419.62 4454.57 4506.50 4529.18 4531.39 4552.15 5529.12 Zero-point correction= 0.159454 (Hartree/Particle) Thermal correction to Energy= 0.169864 Thermal correction to Enthalpy= 0.170809 Thermal correction to Gibbs Free Energy= 0.123385 Sum of electronic and zero-point Energies= -497.658696 Sum of electronic and thermal Energies= -497.648286 Sum of electronic and thermal Enthalpies= -497.647342 Sum of electronic and thermal Free Energies= -497.694765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.591 37.539 99.811 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.251 Vibrational 104.814 31.577 28.569 Vibration 1 0.598 1.970 4.245 Vibration 2 0.606 1.942 3.289 Vibration 3 0.617 1.906 2.710 Vibration 4 0.631 1.860 2.277 Vibration 5 0.635 1.848 2.186 Vibration 6 0.637 1.843 2.156 Vibration 7 0.646 1.814 1.976 Vibration 8 0.668 1.747 1.667 Vibration 9 0.674 1.729 1.598 Vibration 10 0.708 1.630 1.297 Vibration 11 0.753 1.506 1.026 Vibration 12 0.825 1.322 0.744 Vibration 13 0.875 1.206 0.610 Vibration 14 0.890 1.174 0.577 Q Log10(Q) Ln(Q) Total Bot 0.176583D-56 -56.753051 -130.678729 Total V=0 0.389648D+17 16.590673 38.201436 Vib (Bot) 0.259690D-70 -70.585545 -162.529223 Vib (Bot) 1 0.308787D+01 0.489659 1.127481 Vib (Bot) 2 0.188187D+01 0.274589 0.632265 Vib (Bot) 3 0.138019D+01 0.139939 0.322220 Vib (Bot) 4 0.108368D+01 0.034900 0.080360 Vib (Bot) 5 0.102830D+01 0.012120 0.027906 Vib (Bot) 6 0.101018D+01 0.004397 0.010124 Vib (Bot) 7 0.908549D+00 -0.041652 -0.095907 Vib (Bot) 8 0.749411D+00 -0.125280 -0.288468 Vib (Bot) 9 0.716852D+00 -0.144570 -0.332886 Vib (Bot) 10 0.581917D+00 -0.235139 -0.541428 Vib (Bot) 11 0.470405D+00 -0.327528 -0.754161 Vib (Bot) 12 0.361421D+00 -0.441987 -1.017713 Vib (Bot) 13 0.310587D+00 -0.507817 -1.169291 Vib (Bot) 14 0.297922D+00 -0.525897 -1.210922 Vib (V=0) 0.573032D+03 2.758179 6.350942 Vib (V=0) 1 0.362809D+01 0.559678 1.288706 Vib (V=0) 2 0.244716D+01 0.388662 0.894928 Vib (V=0) 3 0.196797D+01 0.294017 0.677000 Vib (V=0) 4 0.169346D+01 0.228776 0.526776 Vib (V=0) 5 0.164342D+01 0.215747 0.496777 Vib (V=0) 6 0.162714D+01 0.211426 0.486826 Vib (V=0) 7 0.153704D+01 0.186686 0.429861 Vib (V=0) 8 0.140090D+01 0.146406 0.337113 Vib (V=0) 9 0.137400D+01 0.137987 0.317727 Vib (V=0) 10 0.126722D+01 0.102852 0.236826 Vib (V=0) 11 0.118650D+01 0.074267 0.171007 Vib (V=0) 12 0.111695D+01 0.048033 0.110600 Vib (V=0) 13 0.108861D+01 0.036873 0.084904 Vib (V=0) 14 0.108203D+01 0.034239 0.078838 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.551050D+06 5.741191 13.219580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000019 -0.000000429 -0.000000804 2 1 -0.000000423 0.000000722 -0.000000997 3 1 -0.000000735 0.000000039 -0.000001221 4 1 0.000000102 0.000000230 -0.000001184 5 6 -0.000001263 0.000003447 -0.000002793 6 1 0.000001986 0.000000610 0.000001193 7 6 0.000000104 -0.000009221 -0.000003497 8 1 -0.000000324 0.000002256 0.000001164 9 6 0.000004624 0.000000135 0.000005725 10 1 -0.000004937 0.000001105 -0.000005755 11 1 -0.000000446 0.000001112 -0.000002735 12 6 0.000002687 -0.000002152 0.000002149 13 1 -0.000001209 -0.000000243 0.000001417 14 1 0.000000670 -0.000000567 0.000001022 15 1 -0.000002693 -0.000000686 0.000000090 16 8 0.000002375 0.000008658 0.000000344 17 8 -0.000003383 -0.000007737 0.000000888 18 1 0.000003243 -0.000000339 -0.000000057 19 8 -0.000002124 0.000006771 0.000003567 20 8 0.000001767 -0.000003710 0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009221 RMS 0.000002983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023701 RMS 0.000004823 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17886 0.00181 0.00238 0.00315 0.00509 Eigenvalues --- 0.00930 0.01255 0.02617 0.03193 0.03978 Eigenvalues --- 0.04420 0.04461 0.04818 0.05637 0.05667 Eigenvalues --- 0.05755 0.06457 0.06546 0.07568 0.09784 Eigenvalues --- 0.11632 0.12145 0.12602 0.13458 0.14273 Eigenvalues --- 0.14985 0.15306 0.16595 0.18787 0.19035 Eigenvalues --- 0.19538 0.24336 0.25335 0.25987 0.27621 Eigenvalues --- 0.29457 0.30111 0.31457 0.31911 0.32579 Eigenvalues --- 0.33170 0.34027 0.34426 0.34529 0.34702 Eigenvalues --- 0.34870 0.35131 0.35256 0.35465 0.43969 Eigenvalues --- 0.52956 0.56181 0.69960 1.65910 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D26 1 0.94663 -0.16831 -0.08957 -0.06943 -0.06925 D33 D35 D37 D25 D23 1 -0.05780 0.05597 -0.05236 0.05155 0.05128 Angle between quadratic step and forces= 81.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016166 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R3 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 R4 2.85864 0.00000 0.00000 0.00000 0.00000 2.85864 R5 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 R6 2.92574 0.00001 0.00000 0.00001 0.00001 2.92575 R7 2.67283 0.00001 0.00000 0.00000 0.00000 2.67282 R8 2.07511 0.00000 0.00000 0.00000 0.00000 2.07511 R9 2.84699 0.00000 0.00000 0.00001 0.00001 2.84700 R10 2.67253 0.00000 0.00000 -0.00002 -0.00002 2.67251 R11 2.05244 0.00000 0.00000 0.00001 0.00001 2.05245 R12 2.83799 0.00000 0.00000 0.00000 0.00000 2.83799 R13 2.23123 -0.00001 0.00000 0.00006 0.00006 2.23128 R14 2.06768 0.00000 0.00000 0.00000 0.00000 2.06768 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.06204 0.00000 0.00000 0.00001 0.00001 2.06205 R17 2.62241 -0.00001 0.00000 -0.00004 -0.00004 2.62237 R18 1.81789 0.00000 0.00000 0.00000 0.00000 1.81789 R19 2.69543 0.00001 0.00000 0.00001 0.00001 2.69544 A1 1.89005 0.00000 0.00000 0.00000 0.00000 1.89005 A2 1.90586 0.00000 0.00000 0.00000 0.00000 1.90586 A3 1.93501 0.00000 0.00000 -0.00001 -0.00001 1.93499 A4 1.89880 0.00000 0.00000 0.00000 0.00000 1.89880 A5 1.91590 0.00000 0.00000 0.00001 0.00001 1.91591 A6 1.91764 0.00000 0.00000 0.00001 0.00001 1.91765 A7 1.93495 0.00000 0.00000 0.00002 0.00002 1.93496 A8 1.99299 -0.00001 0.00000 -0.00001 -0.00001 1.99298 A9 1.88132 -0.00001 0.00000 -0.00001 -0.00001 1.88131 A10 1.86193 0.00000 0.00000 -0.00003 -0.00003 1.86190 A11 1.89291 0.00000 0.00000 0.00001 0.00001 1.89292 A12 1.89753 0.00002 0.00000 0.00002 0.00002 1.89756 A13 1.86438 0.00000 0.00000 -0.00003 -0.00003 1.86435 A14 1.94286 0.00001 0.00000 -0.00001 -0.00001 1.94285 A15 1.85676 0.00000 0.00000 0.00005 0.00005 1.85681 A16 1.92445 0.00000 0.00000 -0.00002 -0.00002 1.92443 A17 1.89773 0.00000 0.00000 0.00001 0.00001 1.89774 A18 1.97314 0.00000 0.00000 0.00001 0.00001 1.97315 A19 1.98347 0.00000 0.00000 0.00002 0.00002 1.98349 A20 2.04054 -0.00001 0.00000 -0.00004 -0.00004 2.04050 A21 2.01289 0.00000 0.00000 0.00003 0.00003 2.01292 A22 1.92794 0.00000 0.00000 0.00001 0.00001 1.92795 A23 1.94496 0.00000 0.00000 0.00001 0.00001 1.94498 A24 1.94217 0.00000 0.00000 -0.00003 -0.00003 1.94213 A25 1.88300 0.00000 0.00000 0.00001 0.00001 1.88302 A26 1.87869 0.00000 0.00000 0.00000 0.00000 1.87868 A27 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A28 1.88849 0.00002 0.00000 0.00001 0.00001 1.88850 A29 1.75603 0.00000 0.00000 0.00001 0.00001 1.75603 A30 1.87257 0.00000 0.00000 0.00000 0.00000 1.87257 A31 1.76457 0.00000 0.00000 0.00004 0.00004 1.76461 D1 3.04079 0.00000 0.00000 -0.00009 -0.00009 3.04070 D2 -1.13878 -0.00001 0.00000 -0.00012 -0.00012 -1.13890 D3 0.97148 0.00000 0.00000 -0.00011 -0.00011 0.97137 D4 -1.15494 0.00000 0.00000 -0.00010 -0.00010 -1.15504 D5 0.94867 -0.00001 0.00000 -0.00013 -0.00013 0.94855 D6 3.05893 0.00000 0.00000 -0.00011 -0.00011 3.05882 D7 0.93248 0.00000 0.00000 -0.00008 -0.00008 0.93240 D8 3.03610 -0.00001 0.00000 -0.00012 -0.00012 3.03599 D9 -1.13682 0.00000 0.00000 -0.00010 -0.00010 -1.13692 D10 -1.18279 0.00000 0.00000 -0.00006 -0.00006 -1.18285 D11 2.99864 0.00000 0.00000 -0.00001 -0.00001 2.99863 D12 0.84204 0.00000 0.00000 -0.00004 -0.00004 0.84199 D13 0.96105 0.00000 0.00000 -0.00007 -0.00007 0.96099 D14 -1.14070 0.00000 0.00000 -0.00001 -0.00001 -1.14072 D15 2.98588 0.00000 0.00000 -0.00005 -0.00005 2.98583 D16 2.99916 0.00000 0.00000 -0.00006 -0.00006 2.99910 D17 0.89740 0.00001 0.00000 0.00000 0.00000 0.89740 D18 -1.25920 0.00000 0.00000 -0.00004 -0.00004 -1.25924 D19 2.91797 0.00000 0.00000 0.00003 0.00003 2.91799 D20 0.82192 0.00000 0.00000 0.00001 0.00001 0.82193 D21 -1.19625 0.00000 0.00000 0.00002 0.00002 -1.19622 D22 -2.29748 0.00000 0.00000 -0.00002 -0.00002 -2.29750 D23 1.57284 0.00000 0.00000 -0.00004 -0.00004 1.57280 D24 1.91971 0.00000 0.00000 0.00005 0.00005 1.91976 D25 -0.49316 0.00000 0.00000 0.00002 0.00002 -0.49313 D26 -0.20868 0.00000 0.00000 0.00005 0.00005 -0.20863 D27 -2.62154 0.00000 0.00000 0.00002 0.00002 -2.62152 D28 -2.92757 0.00001 0.00000 0.00029 0.00029 -2.92728 D29 -0.92530 0.00000 0.00000 0.00028 0.00028 -0.92502 D30 1.21801 0.00000 0.00000 0.00027 0.00027 1.21828 D31 1.19836 0.00000 0.00000 -0.00028 -0.00028 1.19808 D32 -2.99189 0.00000 0.00000 -0.00025 -0.00025 -2.99213 D33 -0.88732 0.00000 0.00000 -0.00026 -0.00026 -0.88758 D34 -1.20240 0.00000 0.00000 -0.00030 -0.00030 -1.20270 D35 0.89054 0.00000 0.00000 -0.00027 -0.00027 0.89027 D36 2.99510 0.00000 0.00000 -0.00028 -0.00028 2.99482 D37 0.92756 0.00001 0.00000 0.00001 0.00001 0.92757 D38 -2.12475 0.00000 0.00000 0.00036 0.00036 -2.12439 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.363750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5127 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5482 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4144 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0981 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5066 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4142 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0861 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5018 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1807 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3877 -DE/DX = 0.0 ! ! R18 R(18,20) 0.962 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4264 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2918 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1979 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8678 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.793 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.773 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8729 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8644 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1902 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.7917 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.6806 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4558 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.7206 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8213 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.3179 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.3845 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2628 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.7322 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.0527 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.6444 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.9146 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.3299 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.4626 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.4382 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.278 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.8882 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6407 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9784 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.2025 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.6129 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.2904 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.1026 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.2243 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.2473 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.6617 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -66.1734 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.355 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.264 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.4274 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.9558 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -65.1352 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -67.7689 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.8093 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.2451 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 55.0644 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.3574 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 171.0784 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 171.8392 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 51.4174 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.1468 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 167.1871 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.0928 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.5399 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -131.636 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 90.1168 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 109.9914 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -28.2558 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -11.9563 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -150.2034 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -167.7375 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -53.0157 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 69.7868 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 68.6611 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.4224 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -50.8398 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -68.8924 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 51.0241 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.6067 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.1453 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -121.7389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE223\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-1.9637749662,-1.2688371782,0.8407954837\H,-1.9415 453403,-1.9938111962,0.0309911838\H,-1.5656118188,-1.7442653719,1.7363 033386\H,-2.9941199641,-0.9741379692,1.0290059077\C,-1.1352596307,-0.0 508827678,0.4965617263\H,-1.239233124,0.72110924,1.2650874704\C,0.3800 86,-0.3341998483,0.3534105781\H,0.7510062162,-0.5925005746,1.354171610 6\C,1.1140121806,0.8681788253,-0.1807825218\H,0.0753566554,1.495114664 3,-0.7747085769\H,1.7843568837,0.6390352953,-1.0040440119\C,1.64687873 78,1.8434655511,0.8292993379\H,2.4673899278,1.3953928958,1.3978087408\ H,2.0249683431,2.7451818609,0.3507562467\H,0.8740261863,2.1385416688,1 .540857764\O,-1.6176790108,0.4680856917,-0.7275568936\O,-1.0737501362, 1.7321027082,-0.9069071536\H,2.115951257,-1.8753992223,-1.3186685304\O ,0.496485851,-1.4699432037,-0.4812228293\O,1.8466957522,-1.9218580691, -0.3963018712\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8181503\S2=0 .758266\S2-1=0.\S2A=0.750038\RMSD=2.541e-09\RMSF=2.983e-06\ZeroPoint=0 .1594543\Thermal=0.1698643\Dipole=0.8724391,-0.0666338,0.5996831\Dipol eDeriv=0.0675237,-0.0722413,0.0199353,-0.0258366,-0.0106235,0.0304407, 0.0181913,0.0482038,0.0447267,0.0797857,-0.0038393,0.0239899,-0.020290 7,0.0059027,-0.038968,-0.0150086,-0.0872447,-0.0062018,0.0328538,0.023 2116,-0.0812827,-0.0168774,0.0255391,0.0512933,-0.0355636,0.0725536,-0 .0418802,-0.111814,0.0019317,0.0520166,0.0544524,0.0336107,-0.0030237, 0.0266829,-0.0022042,0.0741115,0.5109924,0.0248402,0.0259663,0.0149364 ,0.3137343,-0.0976986,-0.1457954,-0.2293523,0.4371332,-0.0084999,0.030 7591,-0.0039845,0.0148677,-0.0680482,-0.1041731,0.0257101,-0.0136875,- 0.0565366,-0.1532954,-0.0397983,-0.0448512,-0.257015,0.5401897,0.12707 65,-0.029468,0.2889508,0.3176629,0.1184877,0.0227277,-0.0622586,0.0656 127,-0.0328132,0.0434113,-0.029051,-0.0125543,-0.1184214,0.6176532,0.0 043743,0.1042974,-0.2186264,0.0396644,-0.0193235,0.5333606,0.0721672,0 .1461044,-0.730236,-0.0426388,-0.1465611,0.2638723,0.1191649,0.0325519 ,-0.2470885,-0.0454288,0.1021524,-0.0751223,-0.0224956,0.0702115,0.051 6611,0.0324629,-0.0655102,-0.0343988,-0.0412173,-0.0353987,-0.0995067, -0.0839461,-0.0494769,0.1130551,0.045048,0.0011881,-0.1045678,-0.05897 86,0.00251,-0.0421426,0.0274093,-0.0842445,0.0096226,0.0067712,0.03198 6,-0.1395007,-0.0039163,-0.0021194,0.0632141,-0.0607832,0.0115936,-0.0 839333,-0.0758753,0.0291053,0.0310866,0.0696324,0.0267972,-0.0174529,0 .0452229,0.1029495,-0.0158206,0.0533598,-0.0290771,0.0605552,-0.034565 4,-0.0106293,-0.6261764,0.0182741,-0.1133832,-0.5727706,-0.3285423,-0. 0527236,0.093723,0.1073831,-0.3037507,0.5962211,0.0819405,0.0948632,0. 5402978,-0.1648305,0.2059108,-0.0795132,0.0432104,-0.2969581,0.2403018 ,0.0205085,-0.0167239,-0.0194516,0.3281779,0.0651753,-0.0401159,0.0759 555,0.1902423,-0.1251715,-0.0909189,-0.0007786,0.0398556,-0.4594544,-0 .087656,0.0221106,-0.126568,-0.3238416,-0.3376157,0.1154616,0.0977218, 0.0623886,-0.4034381,-0.1199854,0.0886512,-0.1223394,-0.1457026\Polar= 104.350503,2.4541418,87.2134515,1.7769129,-1.1234637,74.9915609\PG=C01 [X(C5H11O4)]\NImag=1\\0.56017785,-0.04592549,0.52535446,0.01241237,0. 01962612,0.58138497,-0.04828256,0.00510093,0.00750790,0.04901237,0.003 68899,-0.16791214,-0.13577829,-0.00208692,0.18298682,0.00465923,-0.138 00645,-0.20258300,-0.00701949,0.14911354,0.21587421,-0.08408852,0.0431 6813,-0.08375450,-0.00063654,-0.00069421,0.00157974,0.08822131,0.04145 402,-0.09715736,0.09623526,-0.00868937,0.01111069,-0.01784917,-0.04466 347,0.10459859,-0.08156455,0.09767209,-0.22982758,-0.00866486,0.011709 18,-0.01815536,0.08995204,-0.10783770,0.24717480,-0.29051973,0.0712883 6,0.04501325,0.00119082,-0.00032259,-0.00029061,-0.00909264,0.00225041 ,0.00230610,0.31518530,0.07459204,-0.06988332,-0.01429157,0.01992695,- 0.00534970,-0.00117554,0.01237597,-0.00447157,-0.00392195,-0.07595543, 0.07441007,0.04427511,-0.01420357,-0.05621733,0.02352841,-0.00520656,- 0.00296644,-0.02598583,0.00649716,0.00612129,-0.04929891,0.01420918,0. 05504228,-0.12026444,-0.05552131,0.00951689,0.00027561,0.00030264,-0.0 0109448,0.00683412,0.01318576,-0.00333454,-0.01822151,-0.02933314,0.00 706492,0.44858792,-0.06239506,-0.16052277,0.00888193,-0.01262637,-0.02 028194,0.00663884,-0.00579246,-0.00938552,0.00056094,0.00542475,0.0069 5957,-0.00178541,0.04334278,0.57835917,0.01409857,0.01499922,-0.084440 32,-0.01701475,-0.02168108,0.00739015,0.01687306,0.02260674,-0.0070374 9,0.00234329,0.00527156,-0.00312883,-0.01725904,0.07166689,0.51742326, 0.00139243,-0.01436619,-0.01296743,-0.00153332,-0.00322782,0.00093234, 0.00044306,0.00053398,0.00023638,0.00061095,0.00031168,-0.00067284,-0. 05407690,0.02244846,0.02387124,0.06338608,0.00190301,-0.01773265,-0.01 709833,-0.00284005,-0.00290720,0.00183583,0.00043945,0.00022838,0.0003 3906,-0.00011739,0.00132979,0.00007387,0.02063706,-0.18051372,-0.12873 763,-0.02128299,0.19324419,-0.00040760,0.00678708,0.00836178,0.0014043 9,0.00202762,0.00003854,-0.00042953,-0.00075339,0.00022966,-0.00047487 ,-0.00049080,0.00021740,0.02134496,-0.12130820,-0.16233117,-0.01768902 ,0.13289043,0.19211301,-0.02182816,0.00028271,0.00598292,0.00061344,0. 00111040,-0.00038169,0.00010336,0.00037639,-0.00036951,0.00002112,-0.0 0196659,-0.00045346,-0.12345517,-0.00366712,0.01164836,-0.00540992,0.0 0043977,0.00266501,0.44850773,-0.02580463,0.00858941,0.00262887,-0.000 94539,-0.00016276,-0.00115116,0.00004677,0.00089357,0.00047000,-0.0033 3333,-0.00531583,0.00044095,0.01697274,-0.08100489,-0.00685441,0.02281 349,-0.00503936,-0.00391322,-0.00238301,0.47754620,0.00938179,-0.00157 414,-0.00042617,-0.00131754,-0.00028365,-0.00020836,0.00061298,0.00042 744,0.00000967,0.00082689,0.00176870,-0.00002065,0.01083884,-0.0082782 3,-0.06825430,0.02230935,-0.00534470,-0.00306836,0.04641845,-0.0231736 9,0.56075110,0.00081811,-0.00021547,-0.00060509,0.00000559,0.00010226, 0.00007918,-0.00043938,-0.00057454,0.00044988,0.00025817,0.00012244,0. 00039555,-0.01172581,0.00767936,-0.02746557,0.00145621,0.00045289,0.00 014287,-0.07157128,0.02076360,-0.07831210,0.08266430,-0.00050008,0.000 07847,-0.00058076,0.00001739,-0.00002717,-0.00003036,-0.00015845,0.000 16431,-0.00003852,0.00000069,-0.00008608,-0.00000044,0.00175933,-0.001 28207,0.00573822,0.00036576,-0.00025530,0.00034192,0.02753412,-0.06297 219,0.06478552,-0.02151508,0.07692255,0.00006602,0.00018495,-0.0000571 4,0.00022258,0.00002746,0.00006682,-0.00005955,-0.00025457,0.00022999, -0.00004849,-0.00006340,0.00018334,0.00120271,0.00011603,0.00083967,-0 .00054194,0.00023048,0.00087320,-0.07722140,0.05832128,-0.24119984,0.0 8348632,-0.05553308,0.27310395,-0.00549637,0.00246173,-0.00092490,0.00 021619,-0.00020884,0.00009525,0.00048316,0.00074256,-0.00042084,-0.000 98823,-0.00149536,0.00043319,-0.02146606,-0.02376000,0.02071267,0.0009 8582,-0.00055678,-0.00100879,-0.08631827,-0.05257128,0.03384071,0.0019 8104,0.00286254,-0.00313432,0.37873588,0.00398941,-0.00171114,0.000742 41,0.00005358,0.00021418,0.00002175,-0.00017062,-0.00049498,0.00026010 ,0.00095987,0.00108839,-0.00019461,-0.01792492,0.01201577,-0.00765827, 0.00071445,0.00010995,-0.00010883,-0.03109312,-0.14085110,0.03080803,- 0.00764152,-0.00763174,0.00879846,0.09003548,0.40411789,-0.00032538,0. 00009638,-0.00077204,0.00041801,-0.00013554,0.00017070,0.00005702,0.00 013507,-0.00009797,-0.00000058,-0.00012208,0.00040719,0.01056040,0.003 05835,0.00505766,-0.00008619,-0.00012454,-0.00130226,0.03300936,0.0404 5848,-0.10348354,0.01432652,0.02148971,-0.01171109,-0.15147745,0.09847 023,0.48491977,0.00163181,-0.00004609,0.00063502,-0.00014945,0.0002940 0,-0.00023041,-0.00011882,-0.00059585,0.00041007,0.00048629,0.00061197 ,-0.00051050,-0.00098499,0.00175355,-0.01165234,-0.00110661,0.00039418 ,0.00241175,-0.01260166,0.00128081,-0.00560562,0.00348751,0.00202005,0 .00061710,0.07964255,-0.05852367,0.06660832,-0.07991217,-0.00024756,-0 .00008339,-0.00027453,0.00002173,-0.00004476,0.00005723,0.00018471,0.0 0017952,-0.00013814,0.00002371,-0.00011441,0.00008838,-0.00444704,-0.0 0103677,0.00462292,0.00050013,-0.00025716,-0.00074681,0.01314029,-0.01 084142,0.01007792,-0.00247463,-0.00135937,0.00079418,-0.02325279,-0.01 288812,-0.01484051,0.06022403,0.06698562,0.00041162,-0.00026554,0.0000 0241,-0.00014627,-0.00007491,-0.00004006,-0.00012297,-0.00016931,0.000 13736,0.00006251,0.00013570,-0.00013663,0.00342503,0.00311917,-0.00255 370,0.00006329,-0.00000303,-0.00013271,-0.00778476,0.00729112,-0.00500 727,0.00182694,0.00117483,-0.00064560,0.01608251,-0.00887073,-0.010788 76,-0.04108574,0.00080869,0.03749754,-0.00050509,0.00027253,0.00005095 ,-0.00007679,-0.00003512,-0.00002686,0.00002994,-0.00000881,0.00001575 ,-0.00013657,-0.00018067,0.00000891,-0.00166957,-0.00147527,-0.0003972 3,0.00032577,-0.00001478,0.00010159,-0.00519487,0.00411361,0.00986302, -0.00076833,-0.00065273,-0.00000277,-0.14934931,0.02697047,0.14731397, -0.01413387,0.00460176,0.00618479,0.15479255,-0.00137548,0.00062988,-0 .00014135,-0.00003519,-0.00005882,-0.00000638,0.00010078,0.00017940,-0 .00009445,-0.00031956,-0.00038593,0.00002695,0.00027454,-0.00435384,0. 00242998,0.00012879,-0.00005122,-0.00010800,-0.01731259,0.00725799,0.0 1814332,-0.00089220,-0.00142315,0.00058123,0.02892246,-0.05677874,-0.0 5571317,0.01095651,-0.00332473,-0.00344423,-0.02962697,0.06123919,0.00 072326,-0.00050162,0.00030304,0.00002004,0.00008032,-0.00001459,-0.000 08150,-0.00015524,0.00007285,0.00015263,0.00023192,-0.00002267,-0.0017 6740,0.00266340,-0.00275353,-0.00019134,0.00005441,0.00027821,0.008447 76,-0.00532670,-0.00575551,0.00055132,0.00039700,-0.00019108,0.1368345 5,-0.04681712,-0.19754308,-0.01175727,0.00354093,0.00136806,-0.1491646 7,0.05546705,0.21406833,0.00029244,0.00010356,0.00038027,0.00003157,0. 00009853,-0.00004061,-0.00003716,-0.00017174,0.00009576,0.00002272,0.0 0003958,-0.00005958,0.00018522,0.00046487,-0.00303784,-0.00071650,-0.0 0006771,0.00029347,-0.00587392,-0.00888400,-0.00941008,0.00151316,0.00 006121,-0.00027337,-0.08405958,-0.04615568,-0.02327953,-0.01938669,-0. 00328074,-0.01216359,0.01107829,0.01309646,0.01461555,0.54074448,-0.00 035107,0.00015561,-0.00021262,0.00009994,-0.00007736,0.00002888,0.0000 6113,0.00015397,-0.00009920,-0.00008362,-0.00009709,0.00010120,-0.0000 1831,-0.00103764,0.00319629,0.00004550,-0.00017539,-0.00032677,-0.0101 7171,-0.01686543,-0.01781565,0.00032745,0.00120457,-0.00180367,-0.0389 4968,-0.12972824,-0.06168069,0.00735441,0.00154343,0.00455413,-0.00418 466,-0.00206179,-0.00491140,-0.00338894,0.53859830,0.00058781,-0.00020 671,0.00007249,-0.00009028,0.00000522,-0.00001189,-0.00007012,-0.00009 433,0.00007509,0.00013738,0.00017088,-0.00007616,0.00051602,0.00136850 ,-0.00213337,0.00047124,0.00032305,0.00013516,0.00051949,0.00252458,0. 01218039,0.00049182,0.00050378,0.00099425,-0.01799375,-0.06762866,-0.1 4241270,-0.01560683,-0.00218550,-0.00937237,-0.01204687,-0.01314990,-0 .01326442,-0.03616167,-0.03615640,0.52057124,0.00006473,-0.00003122,-0 .00006218,-0.00002614,-0.00002268,0.00000507,-0.00001614,-0.00004237,0 .00003405,0.00001296,0.00000775,-0.00000120,-0.00025911,0.00047059,-0. 00030193,0.00014835,0.00005880,-0.00003974,0.00092886,0.00103969,-0.00 078860,-0.00034208,-0.00071034,0.00062387,-0.00992272,0.00127602,-0.00 811049,0.00093296,-0.00130367,-0.00062038,0.00032918,-0.00027054,-0.00 002333,-0.18968511,0.08312776,-0.09697984,0.20576680,0.00012225,-0.000 01374,0.00009843,-0.00001217,0.00002458,-0.00001442,-0.00002607,-0.000 05750,0.00004142,0.00002679,0.00002547,-0.00002697,0.00035246,0.000329 54,-0.00119482,-0.00003869,0.00004808,0.00014937,-0.00023215,0.0010166 4,-0.00024864,0.00024543,-0.00027903,0.00052384,-0.01628315,0.00683045 ,-0.01126813,-0.00354630,-0.00008924,-0.00200595,0.00062157,0.00034377 ,0.00061326,0.07950736,-0.09007658,0.05460073,-0.08821816,0.09690120,0 .00009088,0.00000557,0.00016034,-0.00000625,0.00003267,-0.00002487,-0. 00002397,-0.00005644,0.00004095,0.00000798,0.00001347,-0.00002658,0.00 029445,0.00021786,-0.00082566,-0.00015041,-0.00000326,0.00015723,0.000 37518,0.00063632,0.00023034,-0.00001795,-0.00033353,0.00047938,-0.0173 6761,0.00497241,-0.01490416,-0.00171593,-0.00159026,-0.00154886,0.0007 6886,-0.00028208,0.00065913,-0.09947027,0.05879619,-0.11096609,0.11116 330,-0.05911377,0.12180771,-0.00002612,-0.00000601,-0.00010701,0.00000 796,-0.00003837,0.00000256,0.00001564,0.00003431,-0.00002013,-0.000017 80,-0.00000930,0.00001738,0.00008005,0.00030632,0.00068270,0.00012560, -0.00012355,-0.00014152,0.00161945,-0.00032873,-0.00236720,-0.00011196 ,0.00010328,0.00019396,-0.00703664,-0.01002754,0.00455330,0.00109236,- 0.00085037,0.00051027,0.00033140,0.00057702,-0.00043014,-0.07836288,-0 .07629101,0.04363411,0.00931107,0.02078334,-0.01100952,0.08198483,-0.0 0014561,0.00010414,0.00001694,0.00003299,0.00000414,-0.00000398,0.0000 1865,0.00000370,-0.00001122,-0.00005319,-0.00004452,0.00001134,0.00053 094,-0.00046110,0.00001874,-0.00012667,0.00004555,0.00004141,-0.000397 40,-0.00024135,-0.00339116,0.00032381,0.00028800,-0.00027583,-0.007519 44,-0.01626902,0.01001746,0.00049366,-0.00009200,0.00021225,0.00057891 ,0.00043712,-0.00005279,-0.07689747,-0.23126259,0.10005590,-0.00473028 ,-0.01066434,0.00564131,0.08622392,0.25053501,-0.00016721,0.00011985,0 .00003705,0.00003531,0.00001571,0.00000306,0.00000762,-0.00000947,-0.0 0000406,-0.00003707,-0.00004562,0.00000940,0.00025950,-0.00052445,0.00 007439,-0.00018443,0.00011195,0.00007737,-0.00121514,-0.00121127,-0.00 359919,0.00014186,-0.00022303,0.00016241,-0.01039335,-0.02106950,0.011 96101,0.00045116,-0.00032543,0.00054155,0.00067515,0.00073976,0.000816 97,0.04406911,0.10165276,-0.10281689,0.00656239,0.01250309,-0.00765974 ,-0.04465028,-0.10754344,0.10962363,0.00002187,0.00004675,0.00010257,0 .00002374,0.00001998,-0.00000756,0.00000148,0.00002587,-0.00001519,0.0 0000982,0.00000402,0.00000038,0.00008774,-0.00022488,-0.00036769,-0.00 046618,-0.00024046,0.00003770,0.00050168,-0.00015448,0.00036846,-0.000 04931,0.00034498,0.00009242,0.01057261,-0.00234382,-0.00974734,0.00091 033,-0.00014092,0.00002424,-0.00054757,-0.00185636,-0.00235757,-0.1825 8942,0.04845442,0.12380615,-0.01703993,0.00529522,0.01602718,-0.007763 37,0.00331320,0.00526377,0.19657617,-0.00001556,0.00007655,0.00024055, 0.00005275,0.00008801,-0.00000566,-0.00001683,-0.00006447,0.00001887,0 .00001363,0.00000902,-0.00001594,0.00018837,-0.00043168,-0.00120345,-0 .00069384,0.00011261,0.00025753,0.00012147,0.00015516,-0.00051378,0.00 022016,-0.00035133,0.00032559,0.01666995,-0.00515522,-0.01403391,-0.00 026099,0.00025680,-0.00005477,-0.00213277,-0.00196873,-0.00259516,0.04 863655,-0.06723389,-0.04510041,0.00965486,-0.00420759,-0.00910002,-0.0 1975102,0.00876569,0.01716258,-0.05279253,0.06966489,-0.00017807,0.000 09718,0.00016959,0.00005985,0.00007733,-0.00000890,0.00001191,0.000017 49,-0.00002263,-0.00003119,-0.00003064,-0.00000076,0.00030057,-0.00072 096,-0.00015323,-0.00042990,-0.00001348,0.00025584,-0.00011191,0.00082 051,0.00008058,-0.00006127,-0.00013067,0.00011429,0.01541547,-0.006304 14,-0.01753140,0.00117821,-0.00045772,-0.00034003,-0.00214090,-0.00335 073,-0.00165793,0.12260487,-0.04399138,-0.15528169,-0.01227063,0.00446 738,0.01158089,0.00953443,-0.00440360,-0.00926450,-0.13342898,0.053249 38,0.17122851,0.00789665,-0.00674352,0.01714776,0.00056263,0.00046212, 0.00001433,-0.00222695,-0.00369720,0.00130527,0.00101585,0.00037428,0. 00045326,-0.08820514,-0.01044571,-0.05542732,0.00188656,-0.00124654,-0 .00542263,-0.03141527,0.00704552,-0.03440904,-0.00611367,0.00151352,0. 00047660,0.01444859,-0.00362951,0.00388313,-0.04216008,-0.02245836,-0. 00497270,-0.00062482,0.00075555,-0.00093735,-0.00400502,0.00302173,-0. 00223016,-0.00003808,-0.00149191,-0.00082560,0.00028346,-0.00021922,0. 00015726,0.00013142,-0.00033275,-0.00009167,0.20577816,0.00910226,-0.0 2001625,0.03407270,0.00106291,0.00145594,-0.00024851,-0.00337299,-0.00 490973,0.00181069,0.00107944,0.00174845,-0.00070383,0.01833954,-0.0796 5203,0.02655292,-0.00989841,0.00723334,-0.01167016,0.00395490,-0.01059 250,0.01849251,0.00530608,0.00073918,-0.00151921,0.02291108,-0.0169584 1,0.02393548,-0.06140613,0.00840643,-0.01156523,-0.00351739,0.00344541 ,-0.00447823,-0.00449540,0.00402504,-0.00260786,-0.00043427,-0.0017055 4,-0.00170531,0.00041577,-0.00000275,0.00013518,0.00041430,-0.00082831 ,-0.00008327,0.09334024,0.34636983,0.00028544,0.01182567,-0.01073588,0 .00019939,-0.00090047,0.00101738,0.00033260,-0.00055982,0.00101460,-0. 00051562,-0.00095715,0.00049441,-0.06679641,-0.00393051,-0.18235369,-0 .01817286,0.01404989,-0.04327146,-0.02194048,0.00913572,-0.01240257,-0 .00151825,-0.00001247,0.00176095,-0.00695385,0.01087940,-0.00817717,0. 01499233,-0.00246133,0.00342859,0.00100188,-0.00086114,0.00148461,0.00 186779,-0.00228945,0.00086845,0.00035194,0.00072618,0.00070063,-0.0002 6680,-0.00009344,-0.00000092,-0.00007104,0.00054691,0.00017256,0.10241 544,-0.07585755,0.28900173,0.00022728,-0.00002069,0.00003650,0.0000864 2,-0.00002217,0.00008503,0.00037648,-0.00000134,-0.00046652,0.00001166 ,-0.00019349,0.00017446,-0.00708411,0.00190220,0.01277615,0.00078693,0 .00076951,-0.00291112,0.01696185,0.00483414,-0.00198572,-0.00419660,-0 .00138762,0.00098944,-0.12278025,0.06906266,-0.07269955,0.07970501,-0. 01874735,0.03713383,0.00503932,-0.00451501,0.00659720,0.01094565,-0.00 490929,0.00843553,-0.00036833,0.00236280,0.00145702,-0.00101068,-0.000 57427,-0.00032968,-0.00030902,0.00051854,-0.00020084,-0.06018863,-0.07 510680,-0.00436362,0.08502799,0.00435433,0.00019787,0.00496394,0.00038 083,0.00038856,0.00004012,-0.00159289,-0.00087437,-0.00005674,-0.00059 393,-0.00026539,0.00041975,-0.01807141,-0.04234537,0.02162034,0.000170 03,0.00409585,-0.00342776,0.00585995,0.00598048,-0.00312239,-0.0032985 2,-0.00056010,0.00088397,0.00282209,0.00426184,-0.01040719,0.03581038, -0.04630845,0.00900582,0.00280777,-0.00291100,0.00337272,0.00236190,-0 .00263036,0.00111820,0.00032513,0.00126980,0.00194077,0.00006179,0.000 28122,0.00017417,-0.00039247,0.00081832,0.00079170,-0.05779327,-0.2420 3198,0.04181361,0.02856315,0.32327064,-0.00456086,0.00391713,-0.005391 59,0.00017777,0.00075921,-0.00027322,0.00128537,0.00182136,-0.00017608 ,0.00001571,-0.00036964,-0.00002772,0.01818491,0.04656231,-0.00719467, 0.00233086,0.00113230,0.00577762,0.00074895,-0.00138795,-0.00092516,0. 00041208,0.00014963,0.00022310,-0.01184657,0.00586800,-0.00063298,-0.0 0050203,0.00382583,-0.01242100,-0.00105699,0.00049275,0.00036421,0.000 12283,0.00069946,0.00030227,0.00002005,-0.00010310,0.00003135,-0.00013 495,-0.00012627,-0.00002113,0.00022075,0.00012606,0.00039463,-0.021256 97,0.00397314,-0.04525694,0.01605427,-0.06813887,0.06469139,0.00012568 ,0.00017739,-0.00006570,-0.00001852,-0.00000928,0.00003673,-0.00001015 ,-0.00001564,0.00000472,0.00000703,-0.00001043,0.00001745,0.00011774,0 .00134283,0.00143593,-0.00047168,0.00011838,-0.00002021,-0.00594590,-0 .00073400,0.00048713,-0.00023646,-0.00026483,-0.00026419,0.00038134,-0 .00007841,-0.00021930,0.00001964,0.00004767,0.00008502,0.00028361,0.00 018781,0.00009882,-0.00003611,0.00001808,-0.00000634,0.00002226,0.0000 0139,-0.00006645,0.00000331,-0.00005283,0.00001202,-0.00002635,0.00000 607,-0.00000923,0.00015025,-0.00021131,-0.00028926,-0.00002937,0.00001 912,-0.00007499,0.09501662,-0.00014471,0.00001307,0.00013689,-0.000045 77,0.00003983,-0.00002672,0.00000077,-0.00001125,0.00001620,-0.0000273 5,-0.00001778,-0.00001388,0.00014981,-0.00119541,-0.00122470,0.0004073 2,-0.00010053,0.00000272,0.00522801,-0.00036774,-0.00195562,0.00016780 ,-0.00007622,0.00044852,0.00157050,0.00004785,-0.00037454,-0.00082704, 0.00027185,-0.00023576,-0.00055695,-0.00138833,0.00036539,-0.00066205, -0.00002610,0.00022459,0.00005289,-0.00005360,-0.00006778,0.00001742,- 0.00004451,-0.00003917,0.00004929,0.00017918,0.00022170,-0.00040412,-0 .00087820,0.00048508,0.00078759,0.00069418,-0.00000675,-0.01505320,0.0 1235508,-0.00001794,0.00008050,-0.00008392,0.00008737,0.00003169,0.000 02012,0.00001861,-0.00000055,0.00000107,-0.00005782,0.00001442,0.00004 877,0.00012595,0.00038937,0.00069512,-0.00028316,0.00009071,-0.0000046 6,-0.00033454,-0.00210263,-0.00206282,0.00004774,0.00033556,0.00078781 ,0.00019110,0.00008433,-0.00022912,-0.00020652,0.00005349,0.00011048,0 .00004281,-0.00005176,0.00033391,0.00001178,0.00003799,-0.00016749,0.0 0000686,-0.00002186,-0.00002763,0.00003649,0.00006715,0.00003346,-0.00 002669,-0.00000922,0.00002781,-0.00001242,-0.00026289,0.00002000,0.000 11380,0.00026729,-0.00014853,-0.12655418,-0.02961406,0.49138620,-0.002 01747,-0.00005282,0.00044649,-0.00170354,0.00025834,0.00155102,0.00014 456,-0.00017791,-0.00014499,0.00027609,0.00073695,0.00036079,-0.014172 51,0.03216538,0.02469931,-0.00583586,0.00113364,0.00025974,-0.07806500 ,0.00378003,-0.00033302,0.00105521,-0.00884374,-0.00619621,0.00096443, -0.01325056,-0.01489270,0.00094446,-0.00061037,0.00043778,-0.00053785, 0.00088305,-0.00053797,-0.00098250,-0.00443365,0.00295704,0.00021126,0 .00037875,0.00023886,-0.00055648,-0.00100857,-0.00078742,-0.00000460,0 .00010585,0.00002375,0.00226004,0.00090906,0.00049414,-0.00150386,-0.0 0057169,-0.00013448,-0.02916162,0.00506156,-0.01235825,0.37543773,-0.0 0189670,0.00003254,0.00078711,0.00016122,0.00018983,0.00052104,0.00003 333,-0.00011308,-0.00060607,-0.00036856,0.00013103,0.00012035,0.013061 43,-0.00932743,-0.00661719,-0.00051509,0.00050828,0.00060086,-0.032209 63,-0.15322128,-0.08286652,0.00235474,-0.00518862,-0.01253873,-0.00604 955,-0.04045865,-0.03153003,0.00347940,-0.00107413,0.00088484,0.001512 73,0.00228885,-0.00075413,-0.00071300,-0.00536555,0.00643094,-0.000189 55,0.00020366,-0.00009417,-0.00120870,-0.00151425,-0.00178288,0.000170 58,0.00018343,-0.00010833,0.00141532,0.00348491,-0.00187664,-0.0031654 9,-0.00280054,0.00052621,0.00778660,-0.00240258,0.00358275,-0.06607734 ,0.26422126,0.00064755,-0.00003005,-0.00026106,0.00057127,0.00007420,- 0.00018058,-0.00014847,-0.00006155,0.00017883,-0.00018811,-0.00038644, 0.00019729,0.00719533,-0.00271135,-0.00243661,-0.00103345,0.00077004,0 .00163513,-0.03454805,-0.07466130,-0.12951965,0.00392458,-0.03959995,- 0.02805819,-0.00129906,-0.00315843,0.00637750,0.00215370,-0.00093117,0 .00023405,-0.00107331,-0.00056913,0.00116259,-0.00015213,0.00026216,0. 00119984,0.00043584,0.00012448,0.00012568,-0.00005549,-0.00008589,0.00 007874,0.00002281,0.00068324,0.00018785,-0.00036584,0.00199714,0.00068 848,-0.00150253,-0.00158728,0.00049097,0.03941079,-0.01633179,0.011470 91,0.01219277,0.14316933,0.19779113,0.00037960,0.00002671,-0.00074607, 0.00040053,0.00033073,0.00005124,0.00001322,0.00003494,0.00019110,-0.0 0013231,0.00004081,0.00025251,0.00541691,0.00308578,0.00378244,-0.0019 3080,0.00014357,-0.00011645,-0.02157809,0.01244844,-0.00041869,0.00231 557,-0.00254999,-0.00022878,-0.00099419,-0.00222257,0.00010849,0.00170 144,-0.00093023,0.00064858,0.00133456,0.00032091,-0.00079260,0.0009213 4,0.00027151,-0.00037073,-0.00003081,0.00015123,0.00023027,0.00003081, 0.00020889,0.00012944,-0.00004111,-0.00019191,-0.00017446,0.00056402,0 .00160712,-0.00105276,-0.00169773,-0.00122231,-0.00000571,-0.06019132, 0.00422822,0.13916900,-0.24675249,0.08241828,-0.02618822,0.32027084,-0 .00040434,-0.00019927,-0.00005371,0.00037002,0.00031926,0.00026113,0.0 0005830,0.00002771,-0.00009455,0.00010730,0.00032984,0.00016208,-0.003 78125,-0.00483187,-0.00355227,0.00171009,0.00007649,-0.00024500,0.0413 8530,-0.01396361,0.00406473,-0.00145404,0.00209529,0.00075249,0.001648 47,0.00023903,0.00256917,0.00053311,-0.00012970,-0.00049710,0.00090678 ,-0.00111534,-0.00119401,0.00034670,0.00095711,-0.00019659,-0.00006041 ,0.00015394,0.00009005,0.00011143,0.00013187,0.00015921,0.00000734,-0. 00006842,-0.00014774,0.00053382,0.00066718,0.00033750,-0.00015709,-0.0 0053119,0.00027919,0.00672457,-0.00703881,0.02702773,0.04961404,-0.049 77768,-0.00696625,-0.09820015,0.07265818,-0.00041804,-0.00062363,0.000 30437,0.00002715,0.00010636,-0.00011371,-0.00005451,0.00006102,0.00003 502,0.00007754,0.00003901,-0.00009759,-0.00057860,-0.00598448,-0.00588 369,0.00218826,-0.00057705,-0.00003953,0.03454546,-0.00294548,0.002681 33,0.00170357,0.00156662,0.00204380,-0.00078496,0.00090517,0.00069244, -0.00058446,0.00008183,-0.00033305,-0.00011807,-0.00010873,0.00029087, -0.00001275,-0.00004186,0.00010388,-0.00000502,0.00014950,0.00000998,0 .00001786,-0.00009485,-0.00005262,0.00005564,0.00002160,0.00004850,0.0 0009864,-0.00026773,0.00154622,0.00060634,0.00032782,0.00019348,0.0859 8124,0.04798968,-0.50221151,-0.00827665,-0.01784874,-0.06136291,-0.114 46862,-0.02275606,0.56214474\\0.00000002,0.00000043,0.00000080,0.00000 042,-0.00000072,0.00000100,0.00000074,-0.00000004,0.00000122,-0.000000 10,-0.00000023,0.00000118,0.00000126,-0.00000345,0.00000279,-0.0000019 9,-0.00000061,-0.00000119,-0.00000010,0.00000922,0.00000350,0.00000032 ,-0.00000226,-0.00000116,-0.00000462,-0.00000013,-0.00000572,0.0000049 4,-0.00000110,0.00000576,0.00000045,-0.00000111,0.00000274,-0.00000269 ,0.00000215,-0.00000215,0.00000121,0.00000024,-0.00000142,-0.00000067, 0.00000057,-0.00000102,0.00000269,0.00000069,-0.00000009,-0.00000238,- 0.00000866,-0.00000034,0.00000338,0.00000774,-0.00000089,-0.00000324,0 .00000034,0.00000006,0.00000212,-0.00000677,-0.00000357,-0.00000177,0. 00000371,-0.00000148\\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 2 days 22 hours 9 minutes 18.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 09:33:27 2017.