Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148189/Gau-18576.inp" -scrdir="/scratch/8148189/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 18581. 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 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-2ts84.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 1.52763 1.76398 0.42478 1 2.4555 1.32996 0.04552 1 1.51128 2.83347 0.19157 1 1.51003 1.64269 1.51361 6 0.32845 1.08298 -0.21859 1 0.33685 1.20859 -1.30916 6 0.18336 -0.4384 0.10162 1 0.34051 -0.59545 1.17574 6 -1.1596 -0.99282 -0.33054 1 -1.87056 0.20921 -0.40816 1 -1.17794 -1.27641 -1.38709 6 -1.8879 -1.92509 0.60411 1 -2.0106 -1.48414 1.60038 1 -2.87839 -2.18734 0.21775 1 -1.3226 -2.86389 0.7257 8 -0.83188 1.74018 0.3113 8 -1.95493 1.36162 -0.47336 1 2.64545 -2.03395 0.19404 8 1.1494 -1.22482 -0.62724 8 2.451 -1.09281 0.03327 Add virtual bond connecting atoms O17 and H10 Dist= 2.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5217 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0978 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5615 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4349 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5158 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4432 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5077 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1573 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0964 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.095 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4214 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9744 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4656 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0804 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3423 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.169 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6378 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5944 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.9731 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2698 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.9955 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.0299 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.4158 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.7002 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.1801 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.0875 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.3477 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4168 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.7172 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.7013 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.4624 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.6416 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.5155 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.4854 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.6347 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.4875 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.3153 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.403 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4348 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.3824 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.2445 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.1661 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.5286 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.4739 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.4789 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.2676 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -178.5012 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.5481 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -176.7054 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -58.4741 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.5317 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -56.7218 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 61.5095 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 45.4358 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 168.5966 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -74.5762 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 170.6813 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.1579 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 50.6693 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -72.1479 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 51.0129 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 167.8401 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.8258 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.1085 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.8756 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) 83.9271 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -136.8553 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -153.8312 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -14.6136 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -36.987 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 102.2306 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 77.3104 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -42.9294 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -161.1587 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.7453 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 175.1533 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -65.6312 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -168.1546 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -46.7466 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 72.469 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.0015 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 124.095 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 1.527632 1.763976 0.424777 2 1 0 2.455497 1.329961 0.045522 3 1 0 1.511284 2.833468 0.191570 4 1 0 1.510026 1.642691 1.513610 5 6 0 0.328454 1.082978 -0.218585 6 1 0 0.336848 1.208591 -1.309156 7 6 0 0.183363 -0.438400 0.101623 8 1 0 0.340511 -0.595450 1.175739 9 6 0 -1.159600 -0.992820 -0.330537 10 1 0 -1.870555 0.209211 -0.408159 11 1 0 -1.177935 -1.276405 -1.387090 12 6 0 -1.887898 -1.925091 0.604112 13 1 0 -2.010600 -1.484138 1.600381 14 1 0 -2.878392 -2.187344 0.217752 15 1 0 -1.322595 -2.863888 0.725698 16 8 0 -0.831878 1.740181 0.311303 17 8 0 -1.954925 1.361620 -0.473363 18 1 0 2.645449 -2.033952 0.194044 19 8 0 1.149401 -1.224818 -0.627244 20 8 0 2.450998 -1.092808 0.033273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092308 0.000000 3 H 1.094745 1.781404 0.000000 4 H 1.095709 1.773978 1.779253 0.000000 5 C 1.521743 2.157560 2.152099 2.170228 0.000000 6 H 2.175533 2.517649 2.504337 3.087523 1.097813 7 C 2.600375 2.879729 3.532221 2.843357 1.561466 8 H 2.745923 3.075348 3.754567 2.547783 2.182064 9 C 3.923218 4.313428 4.695391 4.180155 2.556516 10 H 3.828675 4.491841 4.322411 4.144441 2.373826 11 H 4.454983 4.695460 5.158985 4.915314 3.033364 12 C 5.030628 5.456415 5.862466 5.010204 3.825902 13 H 4.944833 5.502978 5.747185 4.709501 3.920446 14 H 5.921895 6.391515 6.669220 5.967129 4.601006 15 H 5.443480 5.685507 6.385611 5.380874 4.381254 16 O 2.362357 3.323515 2.588440 2.634305 1.434945 17 O 3.618943 4.440953 3.824013 4.004116 2.314384 18 H 3.965729 3.372544 4.997811 4.067941 3.905635 19 O 3.191034 2.947100 4.155851 3.596653 2.483320 20 O 3.027721 2.422804 4.040268 3.249582 3.050028 6 7 8 9 10 6 H 0.000000 7 C 2.174036 0.000000 8 H 3.070713 1.096852 0.000000 9 C 2.836065 1.515814 2.162661 0.000000 10 H 2.585185 2.213110 2.836375 1.398700 0.000000 11 H 2.911331 2.184411 3.055727 1.094103 1.909210 12 C 4.293024 2.598628 2.657162 1.507686 2.362253 13 H 4.607245 2.855401 2.549080 2.166573 2.630832 14 H 4.919511 3.527979 3.716612 2.163736 2.674131 15 H 4.845562 2.922391 2.848556 2.154784 3.321119 16 O 2.067461 2.412653 2.752620 2.826421 1.985030 17 O 2.444216 2.853587 3.437832 2.489243 1.157332 18 H 4.254801 2.935336 2.888902 3.979641 5.078260 19 O 2.654567 1.443236 2.073923 2.339518 3.350309 20 O 3.401203 2.361163 2.450867 3.630258 4.534968 11 12 13 14 15 11 H 0.000000 12 C 2.211273 0.000000 13 H 3.108290 1.096379 0.000000 14 H 2.509359 1.095048 1.777421 0.000000 15 H 2.646678 1.102584 1.772606 1.770939 0.000000 16 O 3.479093 3.825589 3.667062 4.429721 4.648653 17 O 2.897893 3.459467 3.521626 3.731699 4.437624 18 H 4.206201 4.553157 4.894780 5.526021 4.088621 19 O 2.448779 3.351389 3.874941 4.226534 3.260026 20 O 3.901319 4.454725 4.744979 5.443752 4.225657 16 17 18 19 20 16 O 0.000000 17 O 1.421353 0.000000 18 H 5.133189 5.756629 0.000000 19 O 3.687486 4.043536 1.888749 0.000000 20 O 4.345158 5.068832 0.974377 1.465559 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 1.527632 1.763976 0.424777 2 1 0 2.455497 1.329961 0.045522 3 1 0 1.511284 2.833468 0.191570 4 1 0 1.510026 1.642691 1.513610 5 6 0 0.328454 1.082978 -0.218585 6 1 0 0.336848 1.208591 -1.309156 7 6 0 0.183363 -0.438400 0.101623 8 1 0 0.340511 -0.595450 1.175739 9 6 0 -1.159600 -0.992820 -0.330537 10 1 0 -1.870555 0.209211 -0.408159 11 1 0 -1.177935 -1.276405 -1.387090 12 6 0 -1.887898 -1.925091 0.604112 13 1 0 -2.010600 -1.484138 1.600381 14 1 0 -2.878392 -2.187344 0.217752 15 1 0 -1.322596 -2.863888 0.725698 16 8 0 -0.831878 1.740181 0.311303 17 8 0 -1.954925 1.361620 -0.473363 18 1 0 2.645449 -2.033952 0.194044 19 8 0 1.149401 -1.224818 -0.627244 20 8 0 2.450998 -1.092808 0.033273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7369726 1.4346322 0.8685734 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 504.6042683693 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 = 504.5928215508 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.75D-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) = -497.814688502 A.U. after 18 cycles NFock= 18 Conv=0.88D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 0.84058169D+02 **** Warning!!: The largest beta MO coefficient is 0.83886624D+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= 1.82D-01 7.27D-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= 6.24D-03 1.54D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.51D-04 3.35D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.99D-06 3.48D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-07 8.88D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.86D-09 6.38D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.59D-11 4.39D-07. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.69D-13 5.04D-08. 25 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.19D-14 9.39D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.51D-14 7.45D-09. 15 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.79D-14 9.81D-09. 13 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-14 8.33D-09. 13 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-14 5.64D-09. 12 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 6.24D-09. 12 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 9.11D-15 5.05D-09. 12 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 6.96D-09. 12 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-14 6.84D-09. 12 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 4.62D-09. 11 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 9.71D-15 4.63D-09. 11 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 6.53D-09. 11 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 4.92D-09. 9 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 6.25D-15 3.64D-09. 9 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-14 6.03D-09. 9 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.94D-09. 8 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 7.67D-15 4.67D-09. 8 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-14 5.71D-09. 8 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 6.82D-15 3.47D-09. 8 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-14 7.28D-09. 8 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-14 5.22D-09. 7 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 9.44D-15 4.28D-09. 7 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 5.33D-09. 7 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 5.07D-09. 5 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 7.50D-15 4.13D-09. 5 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 5.06D-09. 5 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 2.02D-14 6.03D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 2.70D-15 2.04D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 7.51D-15 4.83D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 5.17D-15 3.75D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 5.68D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 5.32D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-14 7.26D-09. 2 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 748 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 -- -19.33107 -19.32519 -19.31701 -19.30931 -10.36248 Alpha occ. eigenvalues -- -10.35215 -10.32982 -10.30177 -10.28239 -1.23333 Alpha occ. eigenvalues -- -1.22762 -1.03832 -0.99580 -0.90617 -0.84859 Alpha occ. eigenvalues -- -0.79441 -0.71268 -0.69843 -0.64348 -0.61976 Alpha occ. eigenvalues -- -0.58165 -0.57867 -0.55545 -0.53891 -0.53043 Alpha occ. eigenvalues -- -0.50898 -0.49780 -0.48492 -0.47580 -0.46223 Alpha occ. eigenvalues -- -0.45014 -0.44469 -0.42911 -0.40732 -0.36586 Alpha occ. eigenvalues -- -0.35249 -0.31338 Alpha virt. eigenvalues -- 0.02458 0.03332 0.03926 0.04123 0.05234 Alpha virt. eigenvalues -- 0.05477 0.05640 0.06321 0.07294 0.07491 Alpha virt. eigenvalues -- 0.07884 0.08008 0.09929 0.10336 0.10798 Alpha virt. eigenvalues -- 0.11364 0.12032 0.12250 0.12481 0.12962 Alpha virt. eigenvalues -- 0.13376 0.14026 0.14106 0.14597 0.15168 Alpha virt. eigenvalues -- 0.15489 0.16066 0.16164 0.17246 0.17397 Alpha virt. eigenvalues -- 0.17861 0.18700 0.19599 0.20041 0.20349 Alpha virt. eigenvalues -- 0.21291 0.21556 0.21825 0.22797 0.23534 Alpha virt. eigenvalues -- 0.23690 0.24124 0.24385 0.24586 0.25300 Alpha virt. eigenvalues -- 0.25672 0.26255 0.26588 0.27382 0.27898 Alpha virt. eigenvalues -- 0.28040 0.28848 0.29374 0.29519 0.30471 Alpha virt. eigenvalues -- 0.31378 0.32049 0.32349 0.32671 0.33218 Alpha virt. eigenvalues -- 0.34135 0.34488 0.34933 0.35053 0.35571 Alpha virt. eigenvalues -- 0.35893 0.36798 0.37359 0.37671 0.37745 Alpha virt. eigenvalues -- 0.37821 0.39112 0.39324 0.39693 0.40068 Alpha virt. eigenvalues -- 0.40338 0.41015 0.41446 0.41654 0.42259 Alpha virt. eigenvalues -- 0.42439 0.43041 0.43472 0.43993 0.44630 Alpha virt. eigenvalues -- 0.44926 0.45482 0.45919 0.45986 0.46970 Alpha virt. eigenvalues -- 0.47423 0.48411 0.48758 0.48907 0.50453 Alpha virt. eigenvalues -- 0.50652 0.51343 0.51794 0.52217 0.52813 Alpha virt. eigenvalues -- 0.53282 0.53760 0.54359 0.54971 0.55576 Alpha virt. eigenvalues -- 0.55796 0.56493 0.57492 0.58347 0.58567 Alpha virt. eigenvalues -- 0.59267 0.59628 0.60025 0.60876 0.61170 Alpha virt. eigenvalues -- 0.61208 0.62728 0.63192 0.64666 0.65041 Alpha virt. eigenvalues -- 0.65622 0.66556 0.67047 0.68022 0.69712 Alpha virt. eigenvalues -- 0.70273 0.71227 0.71511 0.72371 0.73038 Alpha virt. eigenvalues -- 0.73610 0.74733 0.75650 0.76198 0.76813 Alpha virt. eigenvalues -- 0.77066 0.78216 0.79049 0.79228 0.80016 Alpha virt. eigenvalues -- 0.80347 0.81630 0.81914 0.82984 0.83465 Alpha virt. eigenvalues -- 0.84255 0.84397 0.84844 0.85155 0.85822 Alpha virt. eigenvalues -- 0.86049 0.87071 0.87568 0.88597 0.89312 Alpha virt. eigenvalues -- 0.89673 0.89911 0.91277 0.91559 0.92144 Alpha virt. eigenvalues -- 0.92748 0.93225 0.93928 0.94597 0.95590 Alpha virt. eigenvalues -- 0.96225 0.96587 0.97211 0.97570 0.98350 Alpha virt. eigenvalues -- 0.99255 0.99502 1.00061 1.01054 1.01409 Alpha virt. eigenvalues -- 1.02004 1.02875 1.03656 1.03787 1.04485 Alpha virt. eigenvalues -- 1.05768 1.06369 1.06728 1.06948 1.07288 Alpha virt. eigenvalues -- 1.08456 1.09949 1.10775 1.11757 1.12062 Alpha virt. eigenvalues -- 1.12388 1.13051 1.13388 1.13955 1.15077 Alpha virt. eigenvalues -- 1.15423 1.16188 1.16529 1.17500 1.18618 Alpha virt. eigenvalues -- 1.19416 1.19856 1.20308 1.21447 1.22166 Alpha virt. eigenvalues -- 1.22503 1.23330 1.23634 1.24623 1.24919 Alpha virt. eigenvalues -- 1.26404 1.27707 1.28104 1.28897 1.29980 Alpha virt. eigenvalues -- 1.30856 1.31563 1.32475 1.32992 1.33833 Alpha virt. eigenvalues -- 1.34973 1.35654 1.37264 1.37915 1.38055 Alpha virt. eigenvalues -- 1.39298 1.39992 1.40710 1.41151 1.41524 Alpha virt. eigenvalues -- 1.43155 1.44128 1.45294 1.46695 1.47133 Alpha virt. eigenvalues -- 1.47777 1.48208 1.49221 1.49825 1.50636 Alpha virt. eigenvalues -- 1.51711 1.52460 1.53200 1.53868 1.54404 Alpha virt. eigenvalues -- 1.55591 1.55717 1.56411 1.56617 1.57091 Alpha virt. eigenvalues -- 1.57359 1.58174 1.58777 1.59658 1.60633 Alpha virt. eigenvalues -- 1.61561 1.62008 1.62222 1.63293 1.63561 Alpha virt. eigenvalues -- 1.64393 1.65748 1.65871 1.67222 1.68308 Alpha virt. eigenvalues -- 1.69607 1.70020 1.70438 1.70826 1.72105 Alpha virt. eigenvalues -- 1.73028 1.73673 1.73999 1.74970 1.75979 Alpha virt. eigenvalues -- 1.76303 1.77076 1.79424 1.80161 1.80440 Alpha virt. eigenvalues -- 1.81874 1.81960 1.83187 1.84228 1.85451 Alpha virt. eigenvalues -- 1.85688 1.86376 1.87339 1.87959 1.88748 Alpha virt. eigenvalues -- 1.90577 1.91045 1.91478 1.93118 1.94308 Alpha virt. eigenvalues -- 1.95058 1.95607 1.96989 1.97859 1.99179 Alpha virt. eigenvalues -- 2.00301 2.01471 2.02501 2.04325 2.05943 Alpha virt. eigenvalues -- 2.08388 2.08933 2.09908 2.09986 2.10261 Alpha virt. eigenvalues -- 2.11451 2.12022 2.12714 2.14275 2.14625 Alpha virt. eigenvalues -- 2.15350 2.17922 2.18967 2.19532 2.21042 Alpha virt. eigenvalues -- 2.21603 2.22879 2.23659 2.24140 2.25703 Alpha virt. eigenvalues -- 2.26192 2.27180 2.31040 2.31897 2.32676 Alpha virt. eigenvalues -- 2.33124 2.33407 2.36780 2.37307 2.38140 Alpha virt. eigenvalues -- 2.39547 2.40377 2.42371 2.44608 2.45419 Alpha virt. eigenvalues -- 2.46519 2.48790 2.49523 2.50184 2.51289 Alpha virt. eigenvalues -- 2.51522 2.55992 2.56565 2.58108 2.58314 Alpha virt. eigenvalues -- 2.60028 2.60985 2.62202 2.66420 2.68835 Alpha virt. eigenvalues -- 2.69266 2.70877 2.72566 2.74152 2.74634 Alpha virt. eigenvalues -- 2.77702 2.78678 2.82222 2.82979 2.84859 Alpha virt. eigenvalues -- 2.86881 2.87852 2.88529 2.90228 2.91282 Alpha virt. eigenvalues -- 2.93225 2.94081 2.96824 2.98365 2.99123 Alpha virt. eigenvalues -- 3.02384 3.03836 3.05617 3.08730 3.11803 Alpha virt. eigenvalues -- 3.13075 3.16003 3.16790 3.18344 3.19363 Alpha virt. eigenvalues -- 3.21937 3.23683 3.23966 3.25072 3.27540 Alpha virt. eigenvalues -- 3.28349 3.31535 3.32025 3.33408 3.35042 Alpha virt. eigenvalues -- 3.36042 3.37946 3.39094 3.41229 3.41744 Alpha virt. eigenvalues -- 3.42383 3.44595 3.46278 3.47541 3.48131 Alpha virt. eigenvalues -- 3.49195 3.49975 3.51745 3.52195 3.54163 Alpha virt. eigenvalues -- 3.55593 3.57286 3.57754 3.58798 3.60236 Alpha virt. eigenvalues -- 3.62264 3.63340 3.64028 3.65546 3.67289 Alpha virt. eigenvalues -- 3.68407 3.69334 3.69964 3.71752 3.73267 Alpha virt. eigenvalues -- 3.74742 3.75673 3.76537 3.78040 3.79293 Alpha virt. eigenvalues -- 3.80898 3.82138 3.83312 3.85258 3.85890 Alpha virt. eigenvalues -- 3.88469 3.90508 3.91770 3.93078 3.93307 Alpha virt. eigenvalues -- 3.95864 3.96535 3.97492 3.99466 4.00690 Alpha virt. eigenvalues -- 4.03183 4.03429 4.04153 4.05541 4.06060 Alpha virt. eigenvalues -- 4.07805 4.08608 4.10688 4.11210 4.12343 Alpha virt. eigenvalues -- 4.14037 4.15037 4.15804 4.16592 4.17975 Alpha virt. eigenvalues -- 4.19689 4.21307 4.22823 4.24530 4.25463 Alpha virt. eigenvalues -- 4.26621 4.27668 4.27882 4.29837 4.30719 Alpha virt. eigenvalues -- 4.32287 4.33438 4.35390 4.39064 4.39404 Alpha virt. eigenvalues -- 4.40724 4.41359 4.42896 4.44242 4.46588 Alpha virt. eigenvalues -- 4.49149 4.50311 4.51685 4.53133 4.54937 Alpha virt. eigenvalues -- 4.55235 4.57102 4.57781 4.58997 4.60570 Alpha virt. eigenvalues -- 4.61850 4.64867 4.66242 4.67410 4.68721 Alpha virt. eigenvalues -- 4.69394 4.72817 4.74500 4.76097 4.78606 Alpha virt. eigenvalues -- 4.80220 4.82438 4.84247 4.85249 4.86844 Alpha virt. eigenvalues -- 4.88811 4.90174 4.91778 4.94406 4.95006 Alpha virt. eigenvalues -- 4.97014 4.97276 4.99293 5.01023 5.02927 Alpha virt. eigenvalues -- 5.03447 5.04730 5.06225 5.06833 5.08003 Alpha virt. eigenvalues -- 5.09110 5.09366 5.11387 5.13739 5.17300 Alpha virt. eigenvalues -- 5.17800 5.19102 5.20790 5.22997 5.24807 Alpha virt. eigenvalues -- 5.25744 5.27154 5.28643 5.30526 5.31681 Alpha virt. eigenvalues -- 5.33950 5.37573 5.39434 5.41709 5.43903 Alpha virt. eigenvalues -- 5.45042 5.47755 5.52428 5.52897 5.55191 Alpha virt. eigenvalues -- 5.58833 5.59646 5.62843 5.64479 5.65375 Alpha virt. eigenvalues -- 5.71194 5.72551 5.78616 5.78852 5.82001 Alpha virt. eigenvalues -- 5.87178 5.89596 5.92357 5.93066 5.94335 Alpha virt. eigenvalues -- 5.97609 6.01338 6.05484 6.11014 6.16376 Alpha virt. eigenvalues -- 6.23045 6.25924 6.28618 6.33118 6.34364 Alpha virt. eigenvalues -- 6.36153 6.40094 6.43514 6.46180 6.48819 Alpha virt. eigenvalues -- 6.52911 6.53380 6.54280 6.55417 6.59285 Alpha virt. eigenvalues -- 6.61195 6.63059 6.65405 6.68395 6.70452 Alpha virt. eigenvalues -- 6.72821 6.74166 6.79918 6.80579 6.81955 Alpha virt. eigenvalues -- 6.86544 6.90034 6.91771 6.95048 6.95235 Alpha virt. eigenvalues -- 6.98493 6.99792 7.03187 7.03992 7.07839 Alpha virt. eigenvalues -- 7.09200 7.09917 7.13043 7.15570 7.20020 Alpha virt. eigenvalues -- 7.23127 7.29193 7.33145 7.40513 7.45157 Alpha virt. eigenvalues -- 7.48921 7.52692 7.59656 7.64528 7.81622 Alpha virt. eigenvalues -- 7.82827 7.90289 7.99928 8.12713 8.30434 Alpha virt. eigenvalues -- 8.42157 14.22867 14.45445 14.92356 15.47499 Alpha virt. eigenvalues -- 16.80096 17.47088 17.72424 18.33638 18.72609 Beta occ. eigenvalues -- -19.33029 -19.32482 -19.31593 -19.29965 -10.36271 Beta occ. eigenvalues -- -10.35184 -10.32169 -10.30191 -10.28240 -1.23085 Beta occ. eigenvalues -- -1.21718 -1.03544 -0.97977 -0.89233 -0.84407 Beta occ. eigenvalues -- -0.79183 -0.70406 -0.68959 -0.63517 -0.61381 Beta occ. eigenvalues -- -0.57496 -0.57115 -0.54999 -0.52878 -0.52151 Beta occ. eigenvalues -- -0.49543 -0.49329 -0.48260 -0.47294 -0.45699 Beta occ. eigenvalues -- -0.44727 -0.43394 -0.42026 -0.39659 -0.36204 Beta occ. eigenvalues -- -0.33678 Beta virt. eigenvalues -- -0.05307 0.02586 0.03412 0.03990 0.04157 Beta virt. eigenvalues -- 0.05385 0.05550 0.05724 0.06390 0.07362 Beta virt. eigenvalues -- 0.07704 0.07981 0.08331 0.10086 0.10429 Beta virt. eigenvalues -- 0.10901 0.11502 0.12250 0.12329 0.12749 Beta virt. eigenvalues -- 0.13041 0.13468 0.14122 0.14185 0.14697 Beta virt. eigenvalues -- 0.15312 0.15543 0.16150 0.16273 0.17370 Beta virt. eigenvalues -- 0.17543 0.17982 0.18917 0.19761 0.20149 Beta virt. eigenvalues -- 0.20479 0.21566 0.21675 0.21989 0.22935 Beta virt. eigenvalues -- 0.23662 0.23916 0.24235 0.24552 0.24716 Beta virt. eigenvalues -- 0.25446 0.25826 0.26440 0.26777 0.27900 Beta virt. eigenvalues -- 0.28023 0.28122 0.28916 0.29473 0.29632 Beta virt. eigenvalues -- 0.30781 0.31464 0.32160 0.32414 0.32795 Beta virt. eigenvalues -- 0.33302 0.34277 0.34680 0.35004 0.35108 Beta virt. eigenvalues -- 0.35690 0.36072 0.36959 0.37429 0.37799 Beta virt. eigenvalues -- 0.37923 0.38046 0.39247 0.39430 0.39799 Beta virt. eigenvalues -- 0.40102 0.41135 0.41214 0.41666 0.41922 Beta virt. eigenvalues -- 0.42457 0.42524 0.43126 0.43541 0.44126 Beta virt. eigenvalues -- 0.44696 0.45017 0.45711 0.46020 0.46310 Beta virt. eigenvalues -- 0.47035 0.47633 0.48609 0.48851 0.48993 Beta virt. eigenvalues -- 0.50554 0.50724 0.51457 0.51951 0.52470 Beta virt. eigenvalues -- 0.52930 0.53351 0.53839 0.54509 0.55136 Beta virt. eigenvalues -- 0.55815 0.55924 0.56692 0.57559 0.58633 Beta virt. eigenvalues -- 0.58777 0.59434 0.59724 0.60065 0.60972 Beta virt. eigenvalues -- 0.61248 0.61315 0.62801 0.63399 0.64730 Beta virt. eigenvalues -- 0.65222 0.65703 0.66706 0.67140 0.68144 Beta virt. eigenvalues -- 0.69788 0.70513 0.71291 0.71587 0.72520 Beta virt. eigenvalues -- 0.73133 0.73684 0.74797 0.75743 0.76240 Beta virt. eigenvalues -- 0.76938 0.77171 0.78404 0.79204 0.79264 Beta virt. eigenvalues -- 0.80251 0.80390 0.81760 0.82033 0.83045 Beta virt. eigenvalues -- 0.83544 0.84323 0.84452 0.84971 0.85243 Beta virt. eigenvalues -- 0.85903 0.86179 0.87197 0.87629 0.88644 Beta virt. eigenvalues -- 0.89429 0.89853 0.90021 0.91395 0.91655 Beta virt. eigenvalues -- 0.92243 0.92800 0.93318 0.94067 0.94806 Beta virt. eigenvalues -- 0.95732 0.96419 0.96681 0.97293 0.97693 Beta virt. eigenvalues -- 0.98405 0.99452 0.99583 1.00125 1.01153 Beta virt. eigenvalues -- 1.01496 1.02137 1.03000 1.03735 1.03880 Beta virt. eigenvalues -- 1.04658 1.05890 1.06468 1.06832 1.07085 Beta virt. eigenvalues -- 1.07372 1.08539 1.10042 1.10852 1.11799 Beta virt. eigenvalues -- 1.12233 1.12468 1.13090 1.13512 1.14041 Beta virt. eigenvalues -- 1.15143 1.15462 1.16264 1.16616 1.17542 Beta virt. eigenvalues -- 1.18627 1.19463 1.19950 1.20386 1.21517 Beta virt. eigenvalues -- 1.22435 1.22569 1.23398 1.23764 1.24695 Beta virt. eigenvalues -- 1.24975 1.26445 1.27770 1.28144 1.28977 Beta virt. eigenvalues -- 1.30159 1.30914 1.31646 1.32555 1.33077 Beta virt. eigenvalues -- 1.33871 1.35012 1.35722 1.37344 1.37974 Beta virt. eigenvalues -- 1.38199 1.39362 1.40057 1.40770 1.41312 Beta virt. eigenvalues -- 1.41667 1.43233 1.44218 1.45466 1.46774 Beta virt. eigenvalues -- 1.47267 1.47921 1.48318 1.49319 1.49895 Beta virt. eigenvalues -- 1.50843 1.51890 1.52577 1.53308 1.54002 Beta virt. eigenvalues -- 1.54575 1.55809 1.55837 1.56563 1.56814 Beta virt. eigenvalues -- 1.57180 1.57511 1.58374 1.58854 1.59721 Beta virt. eigenvalues -- 1.60702 1.61714 1.62080 1.62334 1.63494 Beta virt. eigenvalues -- 1.63805 1.64506 1.65935 1.66250 1.67293 Beta virt. eigenvalues -- 1.68399 1.69812 1.70188 1.70566 1.71210 Beta virt. eigenvalues -- 1.72323 1.73247 1.73873 1.74117 1.75090 Beta virt. eigenvalues -- 1.76092 1.76581 1.77203 1.79545 1.80282 Beta virt. eigenvalues -- 1.80586 1.82053 1.82083 1.83280 1.84335 Beta virt. eigenvalues -- 1.85650 1.85766 1.86481 1.87512 1.88159 Beta virt. eigenvalues -- 1.88974 1.90803 1.91281 1.91671 1.93465 Beta virt. eigenvalues -- 1.94469 1.95268 1.95775 1.97166 1.98240 Beta virt. eigenvalues -- 1.99459 2.00493 2.01612 2.02767 2.04489 Beta virt. eigenvalues -- 2.06261 2.08516 2.09080 2.10072 2.10159 Beta virt. eigenvalues -- 2.10441 2.11674 2.12269 2.12860 2.14464 Beta virt. eigenvalues -- 2.14829 2.15466 2.18142 2.19253 2.19669 Beta virt. eigenvalues -- 2.21277 2.21927 2.23137 2.23837 2.24231 Beta virt. eigenvalues -- 2.25884 2.26517 2.27589 2.31183 2.32116 Beta virt. eigenvalues -- 2.33000 2.33424 2.33593 2.36933 2.37552 Beta virt. eigenvalues -- 2.38422 2.39923 2.40595 2.42568 2.44786 Beta virt. eigenvalues -- 2.45635 2.46777 2.49095 2.49718 2.50411 Beta virt. eigenvalues -- 2.51562 2.52049 2.56201 2.56726 2.58310 Beta virt. eigenvalues -- 2.58529 2.60350 2.61192 2.62400 2.66806 Beta virt. eigenvalues -- 2.68989 2.69485 2.71065 2.72727 2.74516 Beta virt. eigenvalues -- 2.74916 2.77928 2.78895 2.82629 2.83196 Beta virt. eigenvalues -- 2.85058 2.87187 2.88121 2.88835 2.90385 Beta virt. eigenvalues -- 2.91543 2.93344 2.94710 2.97128 2.98908 Beta virt. eigenvalues -- 2.99362 3.02640 3.03981 3.05948 3.08965 Beta virt. eigenvalues -- 3.12153 3.13259 3.16450 3.17003 3.18636 Beta virt. eigenvalues -- 3.19578 3.22085 3.24041 3.24291 3.25209 Beta virt. eigenvalues -- 3.27755 3.28616 3.31853 3.32230 3.33669 Beta virt. eigenvalues -- 3.35436 3.36385 3.38251 3.39451 3.41423 Beta virt. eigenvalues -- 3.42237 3.42954 3.44901 3.46453 3.47753 Beta virt. eigenvalues -- 3.48466 3.49663 3.50210 3.52014 3.52467 Beta virt. eigenvalues -- 3.54356 3.55957 3.57549 3.58122 3.59145 Beta virt. eigenvalues -- 3.60568 3.62456 3.63763 3.64506 3.65817 Beta virt. eigenvalues -- 3.67630 3.68656 3.69638 3.70191 3.72025 Beta virt. eigenvalues -- 3.73563 3.75218 3.75843 3.76766 3.78397 Beta virt. eigenvalues -- 3.79697 3.81369 3.82678 3.83604 3.85497 Beta virt. eigenvalues -- 3.86325 3.88836 3.90902 3.92277 3.93342 Beta virt. eigenvalues -- 3.93880 3.96034 3.96807 3.97743 3.99855 Beta virt. eigenvalues -- 4.00971 4.03467 4.03683 4.04444 4.05682 Beta virt. eigenvalues -- 4.06362 4.08057 4.09100 4.10932 4.11346 Beta virt. eigenvalues -- 4.12586 4.14695 4.15492 4.16034 4.16913 Beta virt. eigenvalues -- 4.18319 4.19816 4.21671 4.23178 4.24865 Beta virt. eigenvalues -- 4.25752 4.26877 4.28012 4.28383 4.30054 Beta virt. eigenvalues -- 4.30926 4.32582 4.33799 4.35779 4.39121 Beta virt. eigenvalues -- 4.39764 4.40900 4.41675 4.43173 4.44384 Beta virt. eigenvalues -- 4.46704 4.49227 4.50805 4.52247 4.53344 Beta virt. eigenvalues -- 4.55101 4.55366 4.57454 4.58076 4.59380 Beta virt. eigenvalues -- 4.60768 4.61998 4.65256 4.66431 4.67623 Beta virt. eigenvalues -- 4.68844 4.69587 4.73194 4.74751 4.76428 Beta virt. eigenvalues -- 4.78783 4.80379 4.82625 4.84457 4.85609 Beta virt. eigenvalues -- 4.87106 4.89100 4.90591 4.92087 4.94601 Beta virt. eigenvalues -- 4.95174 4.97146 4.97677 4.99775 5.01362 Beta virt. eigenvalues -- 5.03034 5.03651 5.04993 5.06425 5.07049 Beta virt. eigenvalues -- 5.08027 5.09390 5.09619 5.11786 5.13845 Beta virt. eigenvalues -- 5.17429 5.18015 5.19245 5.21065 5.23109 Beta virt. eigenvalues -- 5.25093 5.25907 5.27413 5.28926 5.30832 Beta virt. eigenvalues -- 5.31941 5.34067 5.37801 5.39775 5.42001 Beta virt. eigenvalues -- 5.44297 5.45218 5.47951 5.52573 5.53223 Beta virt. eigenvalues -- 5.55450 5.59194 5.59738 5.63340 5.64879 Beta virt. eigenvalues -- 5.65686 5.71645 5.73160 5.79005 5.79399 Beta virt. eigenvalues -- 5.82599 5.87379 5.89830 5.92517 5.93162 Beta virt. eigenvalues -- 5.94615 5.97850 6.01457 6.05636 6.11387 Beta virt. eigenvalues -- 6.16476 6.23708 6.26230 6.28785 6.33717 Beta virt. eigenvalues -- 6.34886 6.36390 6.40814 6.43714 6.47024 Beta virt. eigenvalues -- 6.48998 6.53064 6.53626 6.54516 6.55556 Beta virt. eigenvalues -- 6.59495 6.61393 6.64129 6.65739 6.68621 Beta virt. eigenvalues -- 6.71921 6.73084 6.74297 6.80101 6.80877 Beta virt. eigenvalues -- 6.82024 6.86626 6.91615 6.91941 6.95248 Beta virt. eigenvalues -- 6.95488 6.99044 7.00200 7.04268 7.04663 Beta virt. eigenvalues -- 7.08132 7.10188 7.10637 7.13575 7.16191 Beta virt. eigenvalues -- 7.20410 7.25394 7.29453 7.33978 7.41564 Beta virt. eigenvalues -- 7.45733 7.49601 7.53366 7.60675 7.64978 Beta virt. eigenvalues -- 7.81866 7.84051 7.92151 8.01489 8.12847 Beta virt. eigenvalues -- 8.30549 8.42647 14.24120 14.45582 14.92483 Beta virt. eigenvalues -- 15.47575 16.80680 17.47136 17.72523 18.34179 Beta virt. eigenvalues -- 18.72716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.375881 0.333571 0.459979 0.424658 -0.351285 -0.088580 2 H 0.333571 0.340457 -0.006942 -0.011814 -0.005432 -0.000196 3 H 0.459979 -0.006942 0.381778 -0.001947 -0.067570 -0.012477 4 H 0.424658 -0.011814 -0.001947 0.424940 -0.019571 -0.011127 5 C -0.351285 -0.005432 -0.067570 -0.019571 5.849017 0.444850 6 H -0.088580 -0.000196 -0.012477 -0.011127 0.444850 0.502562 7 C 0.002385 0.015580 -0.006003 -0.038801 -0.255557 -0.047645 8 H -0.069426 0.005841 0.001365 -0.031983 -0.114569 -0.015361 9 C -0.012715 0.007330 -0.000837 0.003400 0.106776 -0.020009 10 H 0.001441 -0.000217 0.000318 -0.001216 -0.017139 0.007379 11 H 0.004692 0.000244 0.000388 0.000950 -0.026304 -0.014693 12 C -0.007996 -0.000065 -0.000629 0.001014 -0.004547 0.000062 13 H 0.001285 -0.000002 -0.000006 0.000858 0.010079 0.001197 14 H -0.000509 0.000046 -0.000053 -0.000133 -0.004389 -0.000981 15 H -0.000398 -0.000208 0.000045 0.000016 0.004186 0.000818 16 O 0.054405 -0.004110 0.011927 0.015216 -0.155027 -0.101124 17 O -0.015735 0.001338 -0.002923 -0.004033 -0.058570 0.034373 18 H -0.001582 0.003956 -0.000366 -0.000055 -0.019253 -0.000863 19 O 0.026772 0.006937 0.000564 0.002359 0.145917 0.021069 20 O -0.004955 -0.035566 -0.001262 0.006524 0.041804 0.004499 7 8 9 10 11 12 1 C 0.002385 -0.069426 -0.012715 0.001441 0.004692 -0.007996 2 H 0.015580 0.005841 0.007330 -0.000217 0.000244 -0.000065 3 H -0.006003 0.001365 -0.000837 0.000318 0.000388 -0.000629 4 H -0.038801 -0.031983 0.003400 -0.001216 0.000950 0.001014 5 C -0.255557 -0.114569 0.106776 -0.017139 -0.026304 -0.004547 6 H -0.047645 -0.015361 -0.020009 0.007379 -0.014693 0.000062 7 C 5.964724 0.390780 -0.192591 0.098114 -0.179049 -0.007286 8 H 0.390780 0.628397 -0.088646 0.004349 -0.003650 -0.011221 9 C -0.192591 -0.088646 6.247641 0.038114 0.475429 -0.041316 10 H 0.098114 0.004349 0.038114 0.398557 -0.045772 -0.007430 11 H -0.179049 -0.003650 0.475429 -0.045772 0.565183 -0.049386 12 C -0.007286 -0.011221 -0.041316 -0.007430 -0.049386 5.844710 13 H -0.011133 -0.014660 0.015545 -0.007012 -0.004712 0.363683 14 H -0.001370 0.003451 -0.029180 -0.001010 -0.005571 0.431159 15 H 0.005319 -0.002084 -0.026739 0.001697 -0.010108 0.389746 16 O 0.029319 0.050902 0.069171 0.016572 0.015754 -0.002421 17 O 0.092346 -0.008026 -0.235997 0.065060 -0.029955 0.003772 18 H 0.006326 0.022351 0.008622 0.000783 -0.000684 -0.001034 19 O -0.319740 -0.056899 0.043717 -0.006700 0.029801 0.005430 20 O -0.111946 0.001272 -0.018214 -0.000695 -0.007272 0.001492 13 14 15 16 17 18 1 C 0.001285 -0.000509 -0.000398 0.054405 -0.015735 -0.001582 2 H -0.000002 0.000046 -0.000208 -0.004110 0.001338 0.003956 3 H -0.000006 -0.000053 0.000045 0.011927 -0.002923 -0.000366 4 H 0.000858 -0.000133 0.000016 0.015216 -0.004033 -0.000055 5 C 0.010079 -0.004389 0.004186 -0.155027 -0.058570 -0.019253 6 H 0.001197 -0.000981 0.000818 -0.101124 0.034373 -0.000863 7 C -0.011133 -0.001370 0.005319 0.029319 0.092346 0.006326 8 H -0.014660 0.003451 -0.002084 0.050902 -0.008026 0.022351 9 C 0.015545 -0.029180 -0.026739 0.069171 -0.235997 0.008622 10 H -0.007012 -0.001010 0.001697 0.016572 0.065060 0.000783 11 H -0.004712 -0.005571 -0.010108 0.015754 -0.029955 -0.000684 12 C 0.363683 0.431159 0.389746 -0.002421 0.003772 -0.001034 13 H 0.368041 -0.002694 0.002322 -0.001752 -0.000029 -0.000199 14 H -0.002694 0.368531 0.003229 0.001811 -0.000424 -0.000092 15 H 0.002322 0.003229 0.349254 -0.002493 0.000422 -0.000162 16 O -0.001752 0.001811 -0.002493 8.683151 -0.213193 0.000492 17 O -0.000029 -0.000424 0.000422 -0.213193 8.904255 0.000014 18 H -0.000199 -0.000092 -0.000162 0.000492 0.000014 0.722544 19 O -0.006126 0.001333 0.006014 -0.004429 0.002745 0.019329 20 O 0.000882 0.000117 -0.002074 -0.000041 -0.000762 0.093872 19 20 1 C 0.026772 -0.004955 2 H 0.006937 -0.035566 3 H 0.000564 -0.001262 4 H 0.002359 0.006524 5 C 0.145917 0.041804 6 H 0.021069 0.004499 7 C -0.319740 -0.111946 8 H -0.056899 0.001272 9 C 0.043717 -0.018214 10 H -0.006700 -0.000695 11 H 0.029801 -0.007272 12 C 0.005430 0.001492 13 H -0.006126 0.000882 14 H 0.001333 0.000117 15 H 0.006014 -0.002074 16 O -0.004429 -0.000041 17 O 0.002745 -0.000762 18 H 0.019329 0.093872 19 O 8.727635 -0.133059 20 O -0.133059 8.454177 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.023761 -0.002429 0.006470 -0.000128 -0.045195 -0.002146 2 H -0.002429 -0.000747 -0.000650 0.000617 0.005740 0.000192 3 H 0.006470 -0.000650 0.002657 0.000086 -0.013654 -0.000278 4 H -0.000128 0.000617 0.000086 -0.000658 -0.002643 -0.000098 5 C -0.045195 0.005740 -0.013654 -0.002643 0.117406 0.001516 6 H -0.002146 0.000192 -0.000278 -0.000098 0.001516 -0.000919 7 C 0.026434 -0.003083 0.003966 0.003541 -0.054109 0.006705 8 H -0.001094 0.000174 -0.000112 -0.000063 0.004377 -0.000048 9 C -0.017988 0.000714 -0.001492 -0.002113 0.050861 -0.001869 10 H 0.001519 -0.000144 0.000167 0.000151 -0.008657 -0.001250 11 H -0.001942 0.000078 -0.000111 -0.000198 0.005725 -0.000993 12 C 0.000096 -0.000086 0.000079 0.000110 -0.000246 -0.000125 13 H -0.000118 0.000016 -0.000022 -0.000024 -0.000111 -0.000094 14 H 0.000125 -0.000003 0.000006 0.000032 0.000429 0.000025 15 H -0.000112 -0.000004 -0.000004 -0.000027 -0.000532 -0.000004 16 O 0.006352 -0.000464 0.003296 -0.000010 -0.014268 -0.003504 17 O 0.008141 -0.000148 0.000350 0.000817 -0.018104 0.005024 18 H 0.000241 -0.000013 0.000016 0.000033 -0.000349 0.000003 19 O -0.004732 0.000496 -0.000342 -0.000550 0.004841 -0.000556 20 O 0.002538 -0.000291 0.000193 0.000282 -0.004037 0.000265 7 8 9 10 11 12 1 C 0.026434 -0.001094 -0.017988 0.001519 -0.001942 0.000096 2 H -0.003083 0.000174 0.000714 -0.000144 0.000078 -0.000086 3 H 0.003966 -0.000112 -0.001492 0.000167 -0.000111 0.000079 4 H 0.003541 -0.000063 -0.002113 0.000151 -0.000198 0.000110 5 C -0.054109 0.004377 0.050861 -0.008657 0.005725 -0.000246 6 H 0.006705 -0.000048 -0.001869 -0.001250 -0.000993 -0.000125 7 C 0.076487 -0.013619 -0.098097 0.015894 -0.017137 0.005402 8 H -0.013619 0.001533 0.014213 0.000552 -0.000241 -0.000145 9 C -0.098097 0.014213 0.829994 -0.029573 0.039284 -0.009822 10 H 0.015894 0.000552 -0.029573 -0.093036 -0.003308 0.001563 11 H -0.017137 -0.000241 0.039284 -0.003308 -0.027849 0.008170 12 C 0.005402 -0.000145 -0.009822 0.001563 0.008170 -0.009451 13 H 0.000965 -0.000292 0.000882 0.000563 -0.000444 0.000486 14 H 0.000511 -0.000297 -0.002309 0.002357 -0.001518 -0.000408 15 H 0.002429 0.000304 -0.008663 -0.000670 0.001334 0.014930 16 O -0.012975 0.001080 0.034765 -0.004835 0.002307 -0.001166 17 O 0.046887 -0.002010 -0.150062 -0.006144 -0.010380 0.000153 18 H 0.000418 -0.000433 0.000413 0.000100 -0.000144 -0.000187 19 O -0.016812 0.005133 -0.006941 -0.002609 0.004278 0.001344 20 O 0.006443 -0.002251 0.000005 0.000796 -0.000873 -0.000547 13 14 15 16 17 18 1 C -0.000118 0.000125 -0.000112 0.006352 0.008141 0.000241 2 H 0.000016 -0.000003 -0.000004 -0.000464 -0.000148 -0.000013 3 H -0.000022 0.000006 -0.000004 0.003296 0.000350 0.000016 4 H -0.000024 0.000032 -0.000027 -0.000010 0.000817 0.000033 5 C -0.000111 0.000429 -0.000532 -0.014268 -0.018104 -0.000349 6 H -0.000094 0.000025 -0.000004 -0.003504 0.005024 0.000003 7 C 0.000965 0.000511 0.002429 -0.012975 0.046887 0.000418 8 H -0.000292 -0.000297 0.000304 0.001080 -0.002010 -0.000433 9 C 0.000882 -0.002309 -0.008663 0.034765 -0.150062 0.000413 10 H 0.000563 0.002357 -0.000670 -0.004835 -0.006144 0.000100 11 H -0.000444 -0.001518 0.001334 0.002307 -0.010380 -0.000144 12 C 0.000486 -0.000408 0.014930 -0.001166 0.000153 -0.000187 13 H 0.004041 0.001324 0.000147 -0.000276 0.000209 0.000000 14 H 0.001324 0.003852 -0.000889 -0.000361 0.000995 0.000012 15 H 0.000147 -0.000889 0.017523 -0.000185 0.000714 -0.000064 16 O -0.000276 -0.000361 -0.000185 0.055104 -0.028637 -0.000032 17 O 0.000209 0.000995 0.000714 -0.028637 0.509128 0.000089 18 H 0.000000 0.000012 -0.000064 -0.000032 0.000089 -0.001048 19 O 0.000079 -0.000032 -0.000001 0.001332 -0.002265 -0.001131 20 O -0.000013 0.000032 -0.000143 -0.000270 0.000651 0.001950 19 20 1 C -0.004732 0.002538 2 H 0.000496 -0.000291 3 H -0.000342 0.000193 4 H -0.000550 0.000282 5 C 0.004841 -0.004037 6 H -0.000556 0.000265 7 C -0.016812 0.006443 8 H 0.005133 -0.002251 9 C -0.006941 0.000005 10 H -0.002609 0.000796 11 H 0.004278 -0.000873 12 C 0.001344 -0.000547 13 H 0.000079 -0.000013 14 H -0.000032 0.000032 15 H -0.000001 -0.000143 16 O 0.001332 -0.000270 17 O -0.002265 0.000651 18 H -0.001131 0.001950 19 O 0.042746 -0.009552 20 O -0.009552 0.021082 Mulliken charges and spin densities: 1 2 1 C -1.131889 -0.000206 2 H 0.349251 -0.000035 3 H 0.244652 0.000620 4 H 0.240743 -0.000843 5 C 0.496583 0.028990 6 H 0.296246 0.001844 7 C 0.566228 -0.019751 8 H 0.307816 0.006759 9 C -0.349502 0.642203 10 H 0.454808 -0.126565 11 H 0.284715 -0.003964 12 C -0.907739 0.010147 13 H 0.284431 0.007316 14 H 0.236730 0.003882 15 H 0.281196 0.026081 16 O -0.464130 0.037254 17 O -0.534681 0.355408 18 H 0.146002 -0.000125 19 O -0.512667 0.014724 20 O -0.288793 0.016257 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.297243 -0.000464 5 C 0.792829 0.030835 7 C 0.874044 -0.012992 9 C -0.064787 0.638239 12 C -0.105382 0.047427 16 O -0.464130 0.037254 17 O -0.079873 0.228844 19 O -0.512667 0.014724 20 O -0.142791 0.016132 APT charges: 1 1 C -2.429257 2 H 0.650683 3 H 0.789363 4 H 0.500008 5 C 0.276038 6 H 0.624407 7 C -0.185587 8 H 0.539968 9 C -0.337743 10 H 0.520410 11 H 0.596681 12 C -2.241949 13 H 0.481235 14 H 0.896697 15 H 0.616456 16 O -0.283464 17 O -0.598801 18 H 0.776215 19 O -0.334520 20 O -0.856839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.489203 5 C 0.900445 7 C 0.354381 9 C 0.258938 12 C -0.247561 16 O -0.283464 17 O -0.078391 19 O -0.334520 20 O -0.080624 Electronic spatial extent (au): = 1362.4501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2157 Y= -3.3359 Z= 0.8167 Tot= 3.6432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6838 YY= -52.9535 ZZ= -55.0302 XY= 4.3064 XZ= 1.7317 YZ= -2.1448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1280 YY= 1.6023 ZZ= -0.4743 XY= 4.3064 XZ= 1.7317 YZ= -2.1448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9538 YYY= -17.3048 ZZZ= -1.2990 XYY= 21.2187 XXY= -22.2183 XXZ= 3.3080 XZZ= 0.3224 YZZ= -0.3123 YYZ= 1.3709 XYZ= -4.3103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -807.3943 YYYY= -701.0333 ZZZZ= -142.5479 XXXY= -41.7439 XXXZ= 9.4558 YYYX= -44.6664 YYYZ= -8.1781 ZZZX= 1.4699 ZZZY= 2.7863 XXYY= -226.1057 XXZZ= -165.0980 YYZZ= -149.7988 XXYZ= -3.0145 YYXZ= 5.7456 ZZXY= -4.6720 N-N= 5.045928215508D+02 E-N=-2.176076828836D+03 KE= 4.946297156066D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.548 -1.602 102.300 6.281 1.051 84.442 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00077 -0.86387 -0.30825 -0.28816 2 H(1) -0.00016 -0.72173 -0.25753 -0.24074 3 H(1) 0.00026 1.17471 0.41916 0.39184 4 H(1) 0.00001 0.02639 0.00942 0.00880 5 C(13) -0.00068 -0.76309 -0.27229 -0.25454 6 H(1) 0.00066 2.95396 1.05405 0.98534 7 C(13) 0.01251 14.06547 5.01891 4.69174 8 H(1) 0.00065 2.88672 1.03005 0.96291 9 C(13) 0.08426 94.72100 33.79881 31.59552 10 H(1) -0.02626 -117.36848 -41.87999 -39.14991 11 H(1) -0.00646 -28.88980 -10.30860 -9.63660 12 C(13) -0.00680 -7.64026 -2.72623 -2.54852 13 H(1) 0.00442 19.76191 7.05154 6.59186 14 H(1) 0.00204 9.12541 3.25617 3.04391 15 H(1) 0.02052 91.72107 32.72836 30.59486 16 O(17) 0.02097 -12.71448 -4.53684 -4.24109 17 O(17) 0.02563 -15.53848 -5.54452 -5.18308 18 H(1) -0.00017 -0.77172 -0.27537 -0.25742 19 O(17) 0.06636 -40.22859 -14.35456 -13.41881 20 O(17) 0.00197 -1.19124 -0.42506 -0.39735 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002915 -0.000682 -0.002233 2 Atom 0.002819 -0.000678 -0.002142 3 Atom 0.001909 0.000169 -0.002078 4 Atom 0.001525 -0.000829 -0.000695 5 Atom -0.009313 0.036219 -0.026906 6 Atom 0.003314 -0.001295 -0.002018 7 Atom -0.001246 -0.001517 0.002763 8 Atom 0.003775 -0.004615 0.000840 9 Atom -0.017887 0.395905 -0.378017 10 Atom -0.078175 0.193135 -0.114960 11 Atom -0.032047 -0.011930 0.043977 12 Atom -0.016934 0.026426 -0.009491 13 Atom -0.005765 -0.004904 0.010669 14 Atom 0.004515 0.002631 -0.007147 15 Atom -0.003076 0.007008 -0.003932 16 Atom -0.123552 0.234483 -0.110930 17 Atom -0.776443 1.532918 -0.756476 18 Atom 0.002613 0.001447 -0.004060 19 Atom -0.020145 -0.011211 0.031356 20 Atom 0.087364 -0.033882 -0.053482 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002556 0.002016 0.001265 2 Atom 0.001474 0.000587 0.000130 3 Atom 0.002500 0.000651 0.000492 4 Atom 0.001469 0.002519 0.001172 5 Atom -0.004556 0.002254 -0.003635 6 Atom 0.003410 -0.005565 -0.002228 7 Atom 0.003652 0.009251 -0.008149 8 Atom -0.000440 0.009372 0.001165 9 Atom -0.531010 0.001964 0.001976 10 Atom -0.089070 0.008559 -0.017037 11 Atom -0.019911 0.005307 0.020377 12 Atom 0.000149 -0.003411 -0.019179 13 Atom 0.001276 -0.005872 -0.005983 14 Atom 0.009534 -0.003218 -0.002698 15 Atom -0.002050 -0.001756 -0.006440 16 Atom 0.063797 -0.062448 -0.126247 17 Atom -0.345632 0.069807 -0.376332 18 Atom -0.002041 0.000851 -0.000993 19 Atom -0.036297 -0.059825 0.048044 20 Atom 0.005331 -0.007045 -0.001683 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.408 -0.146 -0.136 -0.1895 -0.2965 0.9360 1 C(13) Bbb -0.0020 -0.265 -0.095 -0.088 -0.5092 0.8448 0.1645 Bcc 0.0050 0.673 0.240 0.225 0.8395 0.4455 0.3111 Baa -0.0022 -1.180 -0.421 -0.394 -0.1267 0.0376 0.9912 2 H(1) Bbb -0.0012 -0.646 -0.230 -0.215 -0.3325 0.9399 -0.0782 Bcc 0.0034 1.826 0.651 0.609 0.9345 0.3395 0.1066 Baa -0.0022 -1.169 -0.417 -0.390 -0.0891 -0.1117 0.9897 3 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 -0.5839 0.8109 0.0390 Bcc 0.0038 2.027 0.723 0.676 0.8070 0.5744 0.1375 Baa -0.0024 -1.266 -0.452 -0.422 -0.4805 -0.1922 0.8557 4 H(1) Bbb -0.0015 -0.819 -0.292 -0.273 -0.4140 0.9099 -0.0280 Bcc 0.0039 2.085 0.744 0.695 0.7731 0.3677 0.5168 Baa -0.0273 -3.669 -1.309 -1.224 -0.1118 0.0487 0.9925 5 C(13) Bbb -0.0096 -1.283 -0.458 -0.428 0.9886 0.1068 0.1061 Bcc 0.0369 4.952 1.767 1.652 -0.1008 0.9931 -0.0601 Baa -0.0055 -2.948 -1.052 -0.983 0.5261 0.0237 0.8501 6 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 -0.3378 0.9232 0.1834 Bcc 0.0085 4.540 1.620 1.515 0.7805 0.3836 -0.4937 Baa -0.0140 -1.885 -0.673 -0.629 -0.5854 0.5549 0.5911 7 C(13) Bbb 0.0022 0.299 0.107 0.100 0.6618 0.7482 -0.0470 Bcc 0.0118 1.587 0.566 0.529 0.4684 -0.3636 0.8052 Baa -0.0076 -4.074 -1.454 -1.359 -0.5998 -0.3626 0.7132 8 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 -0.2546 0.9316 0.2595 Bcc 0.0118 6.298 2.247 2.101 0.7585 0.0259 0.6511 Baa -0.3825 -51.333 -18.317 -17.123 0.7062 0.4830 -0.5177 9 C(13) Bbb -0.3764 -50.504 -18.021 -16.846 0.4276 0.2918 0.8555 Bcc 0.7589 101.837 36.338 33.969 -0.5643 0.8255 0.0005 Baa -0.1169 -62.381 -22.259 -20.808 -0.2683 -0.0242 0.9630 10 H(1) Bbb -0.1039 -55.434 -19.780 -18.491 0.9197 0.2909 0.2635 Bcc 0.2208 117.815 42.039 39.299 -0.2865 0.9564 -0.0558 Baa -0.0470 -25.060 -8.942 -8.359 0.8098 0.5607 -0.1729 11 H(1) Bbb -0.0037 -1.956 -0.698 -0.652 -0.5866 0.7662 -0.2624 Bcc 0.0506 27.015 9.640 9.011 -0.0147 0.3139 0.9494 Baa -0.0205 -2.750 -0.981 -0.917 0.6578 0.2832 0.6979 12 C(13) Bbb -0.0143 -1.918 -0.684 -0.640 0.7527 -0.2828 -0.5946 Bcc 0.0348 4.668 1.666 1.557 0.0290 0.9164 -0.3992 Baa -0.0079 -4.241 -1.513 -1.415 0.8068 0.4390 0.3955 13 H(1) Bbb -0.0065 -3.477 -1.241 -1.160 -0.5185 0.8469 0.1177 Bcc 0.0145 7.718 2.754 2.575 -0.2833 -0.3000 0.9109 Baa -0.0080 -4.264 -1.522 -1.422 0.1972 0.0713 0.9778 14 H(1) Bbb -0.0060 -3.198 -1.141 -1.067 -0.6567 0.7501 0.0777 Bcc 0.0140 7.463 2.663 2.489 0.7279 0.6574 -0.1948 Baa -0.0081 -4.334 -1.546 -1.446 0.4422 0.4013 0.8021 15 H(1) Bbb -0.0020 -1.048 -0.374 -0.350 0.8927 -0.1098 -0.4372 Bcc 0.0101 5.382 1.920 1.795 -0.0874 0.9093 -0.4068 Baa -0.1850 13.389 4.778 4.466 0.6354 0.1323 0.7608 16 O(17) Bbb -0.1062 7.687 2.743 2.564 0.7482 -0.3491 -0.5641 Bcc 0.2913 -21.077 -7.521 -7.030 0.1910 0.9277 -0.3208 Baa -0.8374 60.592 21.621 20.211 0.8167 0.0276 -0.5764 17 O(17) Bbb -0.8071 58.400 20.839 19.480 0.5588 0.2115 0.8019 Bcc 1.6445 -118.993 -42.460 -39.692 -0.1440 0.9770 -0.1573 Baa -0.0043 -2.280 -0.813 -0.760 -0.0796 0.1428 0.9865 18 H(1) Bbb -0.0001 -0.040 -0.014 -0.013 0.6162 0.7850 -0.0639 Bcc 0.0043 2.320 0.828 0.774 0.7835 -0.6028 0.1505 Baa -0.0602 4.359 1.555 1.454 0.8640 0.1783 0.4708 19 O(17) Bbb -0.0423 3.059 1.092 1.020 0.0896 0.8659 -0.4922 Bcc 0.1025 -7.418 -2.647 -2.474 -0.4954 0.4674 0.7322 Baa -0.0539 3.903 1.393 1.302 0.0470 0.0711 0.9964 20 O(17) Bbb -0.0340 2.462 0.878 0.821 -0.0478 0.9965 -0.0689 Bcc 0.0880 -6.364 -2.271 -2.123 0.9978 0.0444 -0.0502 --------------------------------------------------------------------------------- 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 -0.000757432 -0.001017884 -0.000575559 2 1 -0.003410119 0.001366446 0.001077467 3 1 -0.000299468 -0.004078377 0.000596709 4 1 -0.000459556 -0.000035923 -0.003774158 5 6 -0.006575245 0.001864714 0.003554482 6 1 0.000324870 -0.000840839 0.002986663 7 6 0.004253674 -0.001382540 -0.003338842 8 1 -0.000854736 0.000697112 -0.002790669 9 6 0.003285890 -0.003033295 0.001201076 10 1 -0.000887444 0.012779937 -0.000860233 11 1 0.000063211 0.001429231 0.003756491 12 6 -0.000074553 0.000205079 0.000040281 13 1 0.000849846 -0.000956152 -0.003921061 14 1 0.003865136 0.001318288 0.001146035 15 1 -0.001569384 0.004249627 -0.000993396 16 8 -0.003648383 -0.008372855 -0.010764483 17 8 0.013264024 -0.009052645 0.008865060 18 1 -0.002819892 0.011429623 -0.001728359 19 8 0.009473590 0.005887803 0.011307522 20 8 -0.014024028 -0.012457351 -0.005785024 ------------------------------------------------------------------- Cartesian Forces: Max 0.014024028 RMS 0.005371718 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018440929 RMS 0.004038109 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 --- -0.22522 0.00111 0.00203 0.00239 0.00378 Eigenvalues --- 0.00757 0.00964 0.02311 0.03023 0.03521 Eigenvalues --- 0.04135 0.04385 0.04465 0.05524 0.05590 Eigenvalues --- 0.05650 0.06138 0.06980 0.07169 0.09925 Eigenvalues --- 0.11730 0.11847 0.12541 0.13109 0.13919 Eigenvalues --- 0.14612 0.14822 0.15923 0.16996 0.17189 Eigenvalues --- 0.18648 0.21086 0.23167 0.24865 0.25540 Eigenvalues --- 0.27041 0.28508 0.29624 0.29896 0.30876 Eigenvalues --- 0.31679 0.32694 0.32976 0.33071 0.33168 Eigenvalues --- 0.33455 0.33521 0.33693 0.34294 0.39430 Eigenvalues --- 0.46891 0.48732 0.63264 1.22827 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92687 0.16730 0.11698 0.10025 0.10010 D21 A18 A9 A8 D25 1 -0.09134 -0.07240 -0.06220 -0.06176 0.05953 RFO step: Lambda0=3.840274103D-04 Lambda=-4.44979696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03498427 RMS(Int)= 0.00124535 Iteration 2 RMS(Cart)= 0.00125071 RMS(Int)= 0.00003768 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00003766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 -0.00381 0.00000 -0.01140 -0.01140 2.05276 R2 2.06877 -0.00411 0.00000 -0.01158 -0.01158 2.05719 R3 2.07059 -0.00374 0.00000 -0.01064 -0.01064 2.05995 R4 2.87568 -0.00670 0.00000 -0.01969 -0.01969 2.85599 R5 2.07457 -0.00306 0.00000 -0.00744 -0.00744 2.06712 R6 2.95074 -0.00765 0.00000 -0.01890 -0.01890 2.93184 R7 2.71165 -0.01020 0.00000 -0.03148 -0.03148 2.68017 R8 2.07275 -0.00296 0.00000 -0.00679 -0.00679 2.06596 R9 2.86447 -0.00721 0.00000 -0.01758 -0.01758 2.84689 R10 2.72732 -0.00950 0.00000 -0.03007 -0.03007 2.69725 R11 2.06755 -0.00400 0.00000 -0.01059 -0.01059 2.05697 R12 2.84911 -0.00677 0.00000 -0.01464 -0.01464 2.83448 R13 2.18704 -0.01284 0.00000 0.02256 0.02256 2.20960 R14 2.07186 -0.00404 0.00000 -0.01147 -0.01147 2.06038 R15 2.06934 -0.00422 0.00000 -0.01244 -0.01244 2.05690 R16 2.08358 -0.00453 0.00000 -0.01404 -0.01404 2.06954 R17 2.68597 -0.01519 0.00000 -0.06601 -0.06601 2.61996 R18 1.84131 -0.01189 0.00000 -0.02430 -0.02430 1.81700 R19 2.76951 -0.01844 0.00000 -0.07666 -0.07666 2.69285 A1 1.90381 0.00036 0.00000 0.00017 0.00017 1.90398 A2 1.89093 0.00052 0.00000 0.00121 0.00121 1.89214 A3 1.92281 -0.00022 0.00000 0.00043 0.00043 1.92324 A4 1.89609 0.00064 0.00000 0.00255 0.00255 1.89864 A5 1.91278 -0.00043 0.00000 0.00045 0.00045 1.91324 A6 1.93685 -0.00082 0.00000 -0.00472 -0.00472 1.93213 A7 1.94202 0.00031 0.00000 -0.00037 -0.00043 1.94160 A8 2.00705 -0.00119 0.00000 -0.00564 -0.00565 2.00140 A9 1.85057 0.00038 0.00000 0.00861 0.00859 1.85916 A10 1.89221 0.00030 0.00000 -0.00399 -0.00400 1.88821 A11 1.89718 0.00018 0.00000 0.00575 0.00573 1.90291 A12 1.87065 0.00007 0.00000 -0.00348 -0.00346 1.86719 A13 1.90394 0.00001 0.00000 -0.00795 -0.00805 1.89589 A14 1.96084 -0.00136 0.00000 -0.01211 -0.01220 1.94864 A15 1.94459 0.00103 0.00000 0.00751 0.00757 1.95215 A16 1.93238 0.00044 0.00000 -0.00364 -0.00379 1.92859 A17 1.89720 -0.00004 0.00000 0.00483 0.00485 1.90205 A18 1.82321 -0.00002 0.00000 0.01268 0.01272 1.83593 A19 1.96597 0.00022 0.00000 -0.00610 -0.00621 1.95976 A20 2.06849 -0.00105 0.00000 -0.01105 -0.01116 2.05733 A21 2.01560 0.00083 0.00000 0.00005 -0.00011 2.01549 A22 1.94839 -0.00089 0.00000 -0.00803 -0.00804 1.94035 A23 1.94582 -0.00017 0.00000 0.00097 0.00097 1.94680 A24 1.92537 -0.00114 0.00000 -0.00347 -0.00348 1.92188 A25 1.89199 0.00066 0.00000 0.00207 0.00206 1.89405 A26 1.87509 0.00086 0.00000 0.00369 0.00367 1.87876 A27 1.87418 0.00081 0.00000 0.00545 0.00546 1.87963 A28 1.88922 -0.00166 0.00000 0.00449 0.00449 1.89372 A29 1.74823 0.00008 0.00000 0.00907 0.00907 1.75730 A30 1.89418 -0.00288 0.00000 0.00845 0.00845 1.90263 A31 1.73615 -0.00056 0.00000 0.02211 0.02211 1.75825 D1 -1.05556 0.00030 0.00000 0.01245 0.01245 -1.04311 D2 1.10423 0.00004 0.00000 0.00235 0.00236 1.10659 D3 -3.11543 -0.00031 0.00000 0.00065 0.00064 -3.11479 D4 1.03931 0.00033 0.00000 0.01321 0.01321 1.05253 D5 -3.08409 0.00007 0.00000 0.00311 0.00312 -3.08097 D6 -1.02057 -0.00028 0.00000 0.00141 0.00140 -1.01916 D7 3.13342 0.00033 0.00000 0.01370 0.01370 -3.13607 D8 -0.98998 0.00007 0.00000 0.00360 0.00360 -0.98638 D9 1.07354 -0.00028 0.00000 0.00190 0.00189 1.07543 D10 0.79300 0.00043 0.00000 0.01608 0.01604 0.80904 D11 2.94257 0.00006 0.00000 -0.00253 -0.00249 2.94008 D12 -1.30160 -0.00017 0.00000 0.01056 0.01056 -1.29104 D13 2.97895 0.00021 0.00000 0.00821 0.00817 2.98713 D14 -1.15467 -0.00015 0.00000 -0.01040 -0.01035 -1.16503 D15 0.88435 -0.00039 0.00000 0.00269 0.00269 0.88704 D16 -1.25922 0.00062 0.00000 0.01104 0.01100 -1.24822 D17 0.89034 0.00025 0.00000 -0.00757 -0.00753 0.88281 D18 2.92936 0.00002 0.00000 0.00552 0.00551 2.93488 D19 2.91166 0.00051 0.00000 -0.00152 -0.00150 2.91016 D20 0.82220 -0.00017 0.00000 -0.00886 -0.00888 0.81331 D21 -1.21956 -0.00065 0.00000 -0.00528 -0.00528 -1.22484 D22 1.46480 0.00035 0.00000 0.03690 0.03683 1.50164 D23 -2.38858 0.00073 0.00000 0.01496 0.01496 -2.37362 D24 -2.68486 -0.00028 0.00000 0.01544 0.01542 -2.66944 D25 -0.25506 0.00010 0.00000 -0.00650 -0.00645 -0.26151 D26 -0.64554 -0.00013 0.00000 0.02639 0.02637 -0.61917 D27 1.78426 0.00025 0.00000 0.00444 0.00450 1.78876 D28 1.34932 0.00071 0.00000 0.00595 0.00592 1.35524 D29 -0.74926 0.00009 0.00000 0.00801 0.00802 -0.74124 D30 -2.81275 -0.00038 0.00000 0.00330 0.00333 -2.80942 D31 0.93803 -0.00016 0.00000 0.01742 0.01743 0.95547 D32 3.05700 -0.00005 0.00000 0.01512 0.01512 3.07213 D33 -1.14548 0.00010 0.00000 0.02029 0.02029 -1.12519 D34 -2.93485 -0.00003 0.00000 -0.00771 -0.00771 -2.94256 D35 -0.81588 0.00007 0.00000 -0.01001 -0.01002 -0.82590 D36 1.26482 0.00022 0.00000 -0.00484 -0.00485 1.25997 D37 0.94250 -0.00030 0.00000 -0.00977 -0.00977 0.93274 D38 2.16587 -0.00074 0.00000 -0.12049 -0.12049 2.04538 Item Value Threshold Converged? Maximum Force 0.018441 0.000450 NO RMS Force 0.004038 0.000300 NO Maximum Displacement 0.139936 0.001800 NO RMS Displacement 0.034974 0.001200 NO Predicted change in Energy=-2.111185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514312 1.746722 0.422558 2 1 0 2.435210 1.325359 0.029628 3 1 0 1.491861 2.814075 0.209627 4 1 0 1.504029 1.604093 1.503218 5 6 0 0.319743 1.076577 -0.216200 6 1 0 0.324246 1.209527 -1.301955 7 6 0 0.189746 -0.439720 0.085439 8 1 0 0.343019 -0.597091 1.156399 9 6 0 -1.151314 -0.978110 -0.340317 10 1 0 -1.838451 0.178012 -0.413763 11 1 0 -1.163387 -1.275012 -1.387472 12 6 0 -1.867173 -1.901343 0.600432 13 1 0 -1.986173 -1.446500 1.584164 14 1 0 -2.851700 -2.171752 0.223149 15 1 0 -1.294581 -2.825950 0.729273 16 8 0 -0.831544 1.706194 0.321995 17 8 0 -1.929508 1.343370 -0.442859 18 1 0 2.571398 -2.007415 0.258833 19 8 0 1.148914 -1.209576 -0.638832 20 8 0 2.416439 -1.093898 0.001953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086275 0.000000 3 H 1.088616 1.771605 0.000000 4 H 1.090080 1.765293 1.771322 0.000000 5 C 1.511324 2.144184 2.138712 2.153417 0.000000 6 H 2.163049 2.498539 2.494550 3.068642 1.093874 7 C 2.578498 2.856699 3.506866 2.813291 1.551464 8 H 2.721013 3.056582 3.721864 2.512656 2.164655 9 C 3.887447 4.278549 4.655049 4.137298 2.530049 10 H 3.794905 4.447154 4.292834 4.108612 2.346114 11 H 4.424608 4.660472 5.130468 4.874468 3.016873 12 C 4.977395 5.408134 5.802672 4.946524 3.783846 13 H 4.878462 5.445036 5.669089 4.636181 3.863221 14 H 5.869946 6.341818 6.612502 5.904909 4.561000 15 H 5.375247 5.624429 6.312224 5.296837 4.327779 16 O 2.348360 3.301847 2.576478 2.619277 1.418285 17 O 3.573728 4.390254 3.780804 3.955296 2.276331 18 H 3.903560 3.343421 4.941112 3.966202 3.847936 19 O 3.162240 2.920152 4.126411 3.554042 2.468326 20 O 3.009961 2.419488 4.021222 3.219541 3.025671 6 7 8 9 10 6 H 0.000000 7 C 2.159390 0.000000 8 H 3.050857 1.093259 0.000000 9 C 2.808519 1.506510 2.149038 0.000000 10 H 2.555419 2.178159 2.797321 1.346912 0.000000 11 H 2.897119 2.167521 3.033169 1.088499 1.874860 12 C 4.254281 2.575359 2.625856 1.499940 2.313684 13 H 4.552165 2.827438 2.515872 2.149420 2.579259 14 H 4.883198 3.502755 3.681948 2.152577 2.636991 15 H 4.799121 2.883026 2.798568 2.139873 3.259772 16 O 2.054201 2.388292 2.716790 2.783235 1.972445 17 O 2.415651 2.819528 3.389305 2.450585 1.169271 18 H 4.223087 2.856572 2.785734 3.908584 4.967418 19 O 2.640429 1.427323 2.060937 2.331037 3.301576 20 O 3.373902 2.322301 2.424590 3.586003 4.460344 11 12 13 14 15 11 H 0.000000 12 C 2.199856 0.000000 13 H 3.088204 1.090309 0.000000 14 H 2.499729 1.088465 1.768471 0.000000 15 H 2.627399 1.095153 1.764092 1.763166 0.000000 16 O 3.452533 3.763559 3.586881 4.373702 4.573905 17 O 2.887067 3.408885 3.448972 3.694602 4.377242 18 H 4.146728 4.452960 4.779392 5.425705 3.979586 19 O 2.431353 3.333331 3.850534 4.204010 3.233426 20 O 3.844276 4.399941 4.691558 5.381820 4.159407 16 17 18 19 20 16 O 0.000000 17 O 1.386422 0.000000 18 H 5.037350 5.654934 0.000000 19 O 3.653370 4.004075 1.861669 0.000000 20 O 4.300272 5.002538 0.961516 1.424994 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 1.502660 1.759778 0.423370 2 1 0 2.428356 1.340321 0.039785 3 1 0 1.476471 2.825535 0.202999 4 1 0 1.485474 1.624450 1.504881 5 6 0 0.315917 1.079396 -0.219142 6 1 0 0.327407 1.204983 -1.305723 7 6 0 0.191242 -0.435440 0.091932 8 1 0 0.337747 -0.584766 1.164990 9 6 0 -1.144131 -0.983350 -0.339514 10 1 0 -1.836399 0.168828 -0.425668 11 1 0 -1.147380 -1.287420 -1.384675 12 6 0 -1.862053 -1.903701 0.602485 13 1 0 -1.990201 -1.442776 1.582230 14 1 0 -2.842562 -2.181543 0.220175 15 1 0 -1.285852 -2.824563 0.741647 16 8 0 -0.842203 1.706946 0.306663 17 8 0 -1.932965 1.333495 -0.463362 18 1 0 2.579279 -1.990102 0.292706 19 8 0 1.159248 -1.205441 -0.620328 20 8 0 2.421651 -1.079131 0.028511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7777067 1.4649937 0.8887955 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 510.3654368560 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 = 510.3538627701 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000656 0.000955 -0.002470 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.816660991 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000100918 0.000052807 -0.000000391 2 1 0.000012373 0.000009687 -0.000033888 3 1 -0.000012267 0.000036788 0.000030545 4 1 0.000018456 -0.000033862 0.000005614 5 6 0.000384879 0.000026487 -0.000047267 6 1 0.000010752 -0.000097388 0.000011104 7 6 -0.000209705 -0.000309793 -0.000034397 8 1 -0.000029968 -0.000015045 0.000039127 9 6 -0.000020520 -0.000186176 0.000018035 10 1 -0.000231849 -0.000054194 0.000010065 11 1 0.000118897 -0.000199828 0.000039565 12 6 0.000087637 -0.000217939 0.000016565 13 1 -0.000025868 0.000030464 0.000008398 14 1 -0.000025933 -0.000007199 -0.000013169 15 1 -0.000000084 -0.000037249 0.000058425 16 8 0.000526777 0.000333015 0.000724382 17 8 -0.001164980 0.000594219 -0.000690139 18 1 0.000116321 -0.000408142 0.000428464 19 8 -0.001524450 0.000183177 -0.001038715 20 8 0.001868615 0.000300172 0.000467677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868615 RMS 0.000432703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002202159 RMS 0.000511552 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 --- -0.22314 -0.00001 0.00116 0.00208 0.00239 Eigenvalues --- 0.00747 0.00956 0.02273 0.03017 0.03520 Eigenvalues --- 0.04122 0.04384 0.04465 0.05522 0.05590 Eigenvalues --- 0.05649 0.06137 0.06980 0.07170 0.09922 Eigenvalues --- 0.11729 0.11846 0.12541 0.13110 0.13920 Eigenvalues --- 0.14613 0.14820 0.15953 0.17145 0.17249 Eigenvalues --- 0.18648 0.21147 0.23261 0.25049 0.25599 Eigenvalues --- 0.27227 0.28510 0.29697 0.29960 0.30860 Eigenvalues --- 0.31676 0.32694 0.32976 0.33066 0.33156 Eigenvalues --- 0.33454 0.33516 0.33694 0.34353 0.39898 Eigenvalues --- 0.46895 0.48802 0.63261 1.23621 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92877 0.16183 0.11607 0.09912 0.09872 D21 A18 A8 A9 D25 1 -0.09085 -0.07166 -0.06190 -0.06106 0.05921 RFO step: Lambda0=5.526360242D-06 Lambda=-5.51875209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06958635 RMS(Int)= 0.07521097 Iteration 2 RMS(Cart)= 0.03434345 RMS(Int)= 0.05406737 Iteration 3 RMS(Cart)= 0.03482567 RMS(Int)= 0.03284070 Iteration 4 RMS(Cart)= 0.03530976 RMS(Int)= 0.01189293 Iteration 5 RMS(Cart)= 0.01945043 RMS(Int)= 0.00106369 Iteration 6 RMS(Cart)= 0.00100063 RMS(Int)= 0.00004237 Iteration 7 RMS(Cart)= 0.00000199 RMS(Int)= 0.00004235 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 0.00002 0.00000 -0.00069 -0.00069 2.05207 R2 2.05719 0.00003 0.00000 -0.00030 -0.00030 2.05688 R3 2.05995 0.00001 0.00000 -0.00032 -0.00032 2.05964 R4 2.85599 0.00013 0.00000 -0.00046 -0.00046 2.85553 R5 2.06712 -0.00002 0.00000 -0.00121 -0.00121 2.06591 R6 2.93184 0.00082 0.00000 0.00235 0.00235 2.93419 R7 2.68017 0.00111 0.00000 0.00087 0.00087 2.68105 R8 2.06596 0.00004 0.00000 0.00132 0.00132 2.06728 R9 2.84689 0.00007 0.00000 0.00126 0.00126 2.84815 R10 2.69725 0.00034 0.00000 0.01263 0.01263 2.70988 R11 2.05697 0.00001 0.00000 -0.00080 -0.00080 2.05617 R12 2.83448 0.00017 0.00000 0.00352 0.00352 2.83800 R13 2.20960 0.00004 0.00000 0.00682 0.00682 2.21642 R14 2.06038 0.00002 0.00000 0.00036 0.00036 2.06074 R15 2.05690 0.00003 0.00000 -0.00085 -0.00085 2.05606 R16 2.06954 0.00004 0.00000 -0.00026 -0.00026 2.06928 R17 2.61996 0.00134 0.00000 0.01116 0.01116 2.63111 R18 1.81700 0.00052 0.00000 0.00569 0.00569 1.82270 R19 2.69285 0.00216 0.00000 -0.00311 -0.00311 2.68974 A1 1.90398 0.00000 0.00000 0.00108 0.00108 1.90506 A2 1.89214 0.00000 0.00000 -0.00238 -0.00238 1.88976 A3 1.92324 -0.00002 0.00000 -0.00229 -0.00229 1.92095 A4 1.89864 0.00000 0.00000 0.00083 0.00083 1.89946 A5 1.91324 0.00002 0.00000 -0.00071 -0.00071 1.91252 A6 1.93213 0.00000 0.00000 0.00348 0.00348 1.93561 A7 1.94160 0.00025 0.00000 -0.00119 -0.00123 1.94037 A8 2.00140 -0.00086 0.00000 -0.00184 -0.00187 1.99953 A9 1.85916 -0.00061 0.00000 0.00912 0.00912 1.86828 A10 1.88821 0.00010 0.00000 -0.00906 -0.00908 1.87913 A11 1.90291 -0.00017 0.00000 0.00103 0.00103 1.90394 A12 1.86719 0.00134 0.00000 0.00262 0.00262 1.86981 A13 1.89589 -0.00031 0.00000 -0.00687 -0.00687 1.88901 A14 1.94864 0.00126 0.00000 0.00471 0.00471 1.95335 A15 1.95215 -0.00041 0.00000 -0.00550 -0.00553 1.94663 A16 1.92859 -0.00032 0.00000 -0.00854 -0.00856 1.92003 A17 1.90205 0.00021 0.00000 0.00875 0.00875 1.91080 A18 1.83593 -0.00044 0.00000 0.00788 0.00789 1.84382 A19 1.95976 -0.00002 0.00000 -0.00650 -0.00673 1.95303 A20 2.05733 -0.00007 0.00000 -0.00935 -0.00953 2.04780 A21 2.01549 -0.00002 0.00000 -0.00774 -0.00796 2.00754 A22 1.94035 -0.00004 0.00000 -0.00290 -0.00290 1.93745 A23 1.94680 -0.00002 0.00000 0.00034 0.00034 1.94713 A24 1.92188 0.00009 0.00000 0.00224 0.00224 1.92412 A25 1.89405 -0.00001 0.00000 -0.00168 -0.00168 1.89237 A26 1.87876 -0.00002 0.00000 0.00031 0.00032 1.87908 A27 1.87963 -0.00001 0.00000 0.00179 0.00178 1.88141 A28 1.89372 0.00220 0.00000 -0.00176 -0.00176 1.89196 A29 1.75730 0.00042 0.00000 -0.00584 -0.00584 1.75145 A30 1.90263 0.00045 0.00000 0.03430 0.03430 1.93693 A31 1.75825 0.00030 0.00000 0.03657 0.03657 1.79483 D1 -1.04311 -0.00002 0.00000 0.07182 0.07182 -0.97128 D2 1.10659 -0.00034 0.00000 0.05731 0.05731 1.16390 D3 -3.11479 0.00041 0.00000 0.06571 0.06571 -3.04908 D4 1.05253 -0.00002 0.00000 0.07127 0.07128 1.12380 D5 -3.08097 -0.00033 0.00000 0.05677 0.05677 -3.02420 D6 -1.01916 0.00042 0.00000 0.06516 0.06516 -0.95400 D7 -3.13607 -0.00001 0.00000 0.07404 0.07404 -3.06203 D8 -0.98638 -0.00033 0.00000 0.05953 0.05953 -0.92685 D9 1.07543 0.00042 0.00000 0.06793 0.06793 1.14336 D10 0.80904 -0.00010 0.00000 -0.00625 -0.00625 0.80279 D11 2.94008 0.00009 0.00000 -0.01860 -0.01860 2.92147 D12 -1.29104 0.00010 0.00000 -0.00916 -0.00918 -1.30022 D13 2.98713 -0.00031 0.00000 -0.01627 -0.01625 2.97087 D14 -1.16503 -0.00011 0.00000 -0.02862 -0.02861 -1.19363 D15 0.88704 -0.00011 0.00000 -0.01918 -0.01918 0.86786 D16 -1.24822 0.00025 0.00000 -0.01834 -0.01833 -1.26655 D17 0.88281 0.00045 0.00000 -0.03069 -0.03068 0.85213 D18 2.93488 0.00045 0.00000 -0.02125 -0.02126 2.91362 D19 2.91016 -0.00042 0.00000 -0.02731 -0.02732 2.88284 D20 0.81331 -0.00028 0.00000 -0.03166 -0.03167 0.78165 D21 -1.22484 -0.00103 0.00000 -0.02294 -0.02293 -1.24776 D22 1.50164 0.00000 0.00000 0.11987 0.11986 1.62150 D23 -2.37362 -0.00013 0.00000 0.08783 0.08786 -2.28575 D24 -2.66944 0.00023 0.00000 0.10845 0.10844 -2.56099 D25 -0.26151 0.00010 0.00000 0.07641 0.07645 -0.18506 D26 -0.61917 0.00007 0.00000 0.11893 0.11888 -0.50029 D27 1.78876 -0.00006 0.00000 0.08688 0.08688 1.87564 D28 1.35524 -0.00048 0.00000 -0.01062 -0.01063 1.34461 D29 -0.74124 0.00002 0.00000 -0.00438 -0.00434 -0.74558 D30 -2.80942 0.00053 0.00000 -0.00299 -0.00302 -2.81244 D31 0.95547 0.00011 0.00000 0.06416 0.06413 1.01959 D32 3.07213 0.00007 0.00000 0.06022 0.06019 3.13231 D33 -1.12519 0.00010 0.00000 0.06416 0.06413 -1.06106 D34 -2.94256 -0.00003 0.00000 0.03158 0.03161 -2.91095 D35 -0.82590 -0.00007 0.00000 0.02764 0.02768 -0.79822 D36 1.25997 -0.00004 0.00000 0.03158 0.03162 1.29159 D37 0.93274 0.00031 0.00000 0.00314 0.00314 0.93587 D38 2.04538 -0.00045 0.00000 -0.90456 -0.90456 1.14081 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.758311 0.001800 NO RMS Displacement 0.145104 0.001200 NO Predicted change in Energy=-5.333662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535392 1.692420 0.437428 2 1 0 2.443312 1.334757 -0.038977 3 1 0 1.478205 2.774084 0.330337 4 1 0 1.586036 1.446081 1.497930 5 6 0 0.326243 1.055136 -0.206929 6 1 0 0.314209 1.232315 -1.285642 7 6 0 0.205410 -0.476072 0.020464 8 1 0 0.391854 -0.680688 1.078820 9 6 0 -1.152234 -0.998082 -0.374363 10 1 0 -1.837410 0.181637 -0.457661 11 1 0 -1.167666 -1.351432 -1.403351 12 6 0 -1.865298 -1.879354 0.610680 13 1 0 -2.012977 -1.364386 1.560513 14 1 0 -2.836863 -2.194067 0.235446 15 1 0 -1.275412 -2.780249 0.809374 16 8 0 -0.819970 1.655758 0.374702 17 8 0 -1.924933 1.350484 -0.415509 18 1 0 2.356214 -1.606134 0.613159 19 8 0 1.147058 -1.203033 -0.780283 20 8 0 2.453916 -1.131616 -0.220869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085911 0.000000 3 H 1.088455 1.771859 0.000000 4 H 1.089913 1.763348 1.771579 0.000000 5 C 1.511082 2.142049 2.137862 2.155565 0.000000 6 H 2.161471 2.469361 2.518596 3.067819 1.093233 7 C 2.577803 2.879382 3.504217 2.789929 1.552709 8 H 2.711218 3.085445 3.698085 2.474847 2.161143 9 C 3.888591 4.299137 4.652424 4.120381 2.535672 10 H 3.802558 4.453040 4.281942 4.140428 2.346756 11 H 4.467665 4.702796 5.198672 4.881228 3.074859 12 C 4.934803 5.414489 5.736906 4.874160 3.752675 13 H 4.816254 5.449977 5.552353 4.566786 3.801301 14 H 5.853391 6.356741 6.581135 5.865712 4.556123 15 H 5.295633 5.610871 6.217917 5.150132 4.278825 16 O 2.356482 3.305023 2.556214 2.663545 1.418748 17 O 3.580262 4.384471 3.763545 3.999662 2.280029 18 H 3.403688 3.013588 4.476293 3.269864 3.446112 19 O 3.165008 2.944519 4.142535 3.521472 2.470182 20 O 3.041746 2.473094 4.063290 3.217453 3.051076 6 7 8 9 10 6 H 0.000000 7 C 2.153215 0.000000 8 H 3.042415 1.093959 0.000000 9 C 2.820560 1.507177 2.143989 0.000000 10 H 2.533564 2.198704 2.841478 1.366799 0.000000 11 H 2.980865 2.163064 3.007187 1.088077 1.921766 12 C 4.246031 2.570096 2.598209 1.501802 2.321597 13 H 4.501028 2.842903 2.546112 2.149140 2.548340 14 H 4.897250 3.500450 3.664179 2.154117 2.668945 15 H 4.797568 2.850341 2.694537 2.143017 3.270166 16 O 2.054850 2.391984 2.724569 2.777474 1.975107 17 O 2.405172 2.839849 3.424351 2.472756 1.172878 18 H 3.978948 2.500857 2.220811 3.695151 4.682869 19 O 2.622965 1.434004 2.073509 2.343826 3.305820 20 O 3.361585 2.354518 2.478836 3.611885 4.494016 11 12 13 14 15 11 H 0.000000 12 C 2.195841 0.000000 13 H 3.082079 1.090497 0.000000 14 H 2.486344 1.088018 1.767190 0.000000 15 H 2.636149 1.095014 1.764336 1.763840 0.000000 16 O 3.510777 3.693970 3.456976 4.348379 4.480460 17 O 2.974834 3.389466 3.359008 3.717418 4.357198 18 H 4.068037 4.230346 4.477249 5.239884 3.821747 19 O 2.401704 3.386219 3.935884 4.229122 3.298935 20 O 3.816076 4.461636 4.814628 5.415659 4.205624 16 17 18 19 20 16 O 0.000000 17 O 1.392325 0.000000 18 H 4.559051 5.303581 0.000000 19 O 3.657304 4.011314 1.888447 0.000000 20 O 4.340793 5.037164 0.964529 1.423349 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 1.485403 1.748591 0.463171 2 1 0 2.416856 1.384285 0.040230 3 1 0 1.419739 2.824074 0.309024 4 1 0 1.494242 1.546587 1.534165 5 6 0 0.312282 1.068852 -0.203996 6 1 0 0.343618 1.201549 -1.288693 7 6 0 0.200446 -0.453286 0.081475 8 1 0 0.344542 -0.611821 1.154252 9 6 0 -1.132942 -1.009694 -0.347556 10 1 0 -1.828177 0.156065 -0.508168 11 1 0 -1.100698 -1.405043 -1.360754 12 6 0 -1.876233 -1.859660 0.642639 13 1 0 -2.070042 -1.308332 1.563323 14 1 0 -2.827240 -2.202837 0.240646 15 1 0 -1.284427 -2.743446 0.902916 16 8 0 -0.864604 1.676911 0.303990 17 8 0 -1.931493 1.324340 -0.518208 18 1 0 2.337815 -1.528372 0.809577 19 8 0 1.183729 -1.199357 -0.648526 20 8 0 2.464874 -1.087085 -0.038620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7943065 1.4385446 0.8931067 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9518831839 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9400360687 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004062 0.003287 -0.002347 Ang= 0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.813807872 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000212204 0.000430663 0.000128546 2 1 -0.000004528 -0.000331892 -0.000197643 3 1 0.000059001 0.000152112 0.000134059 4 1 -0.000272347 0.000504754 0.000639180 5 6 -0.000423622 -0.000423235 -0.000313858 6 1 -0.000176368 0.000495184 0.000065052 7 6 0.002704730 0.003511750 -0.004813720 8 1 0.000292517 -0.000772408 0.001423473 9 6 0.001017268 -0.001466290 0.000061337 10 1 0.000687376 0.001257789 0.000383933 11 1 -0.000734171 0.001475774 -0.000468343 12 6 -0.000481696 0.001191704 0.000077386 13 1 0.000061594 -0.000113574 0.000302122 14 1 -0.000163381 0.000066104 -0.000060321 15 1 0.000122184 -0.000022868 -0.000331010 16 8 -0.001036632 -0.000094612 -0.001292429 17 8 0.002627072 -0.003818568 0.001075424 18 1 0.001001374 -0.003232411 -0.001299821 19 8 -0.003295444 -0.003694273 0.003411683 20 8 -0.001772725 0.004884298 0.001074951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004884298 RMS 0.001635710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007387653 RMS 0.001747327 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 --- -0.22302 0.00080 0.00191 0.00237 0.00672 Eigenvalues --- 0.00831 0.00957 0.02288 0.03018 0.03520 Eigenvalues --- 0.04123 0.04384 0.04465 0.05523 0.05590 Eigenvalues --- 0.05649 0.06138 0.06981 0.07170 0.09914 Eigenvalues --- 0.11728 0.11846 0.12542 0.13110 0.13924 Eigenvalues --- 0.14613 0.14820 0.15952 0.17144 0.17250 Eigenvalues --- 0.18648 0.21161 0.23279 0.25050 0.25603 Eigenvalues --- 0.27237 0.28513 0.29698 0.29960 0.30861 Eigenvalues --- 0.31676 0.32696 0.32976 0.33066 0.33159 Eigenvalues --- 0.33454 0.33517 0.33694 0.34353 0.39925 Eigenvalues --- 0.46910 0.48802 0.63260 1.24107 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 0.92886 -0.16147 -0.11637 -0.09893 -0.09869 D21 A18 A8 A9 D25 1 0.09024 0.07181 0.06203 0.06106 -0.05818 RFO step: Lambda0=2.674606780D-05 Lambda=-4.04408187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03410873 RMS(Int)= 0.03754346 Iteration 2 RMS(Cart)= 0.03509517 RMS(Int)= 0.01665550 Iteration 3 RMS(Cart)= 0.02678604 RMS(Int)= 0.00209461 Iteration 4 RMS(Cart)= 0.00203211 RMS(Int)= 0.00002720 Iteration 5 RMS(Cart)= 0.00000636 RMS(Int)= 0.00002689 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05207 0.00019 0.00000 0.00054 0.00054 2.05262 R2 2.05688 0.00014 0.00000 0.00044 0.00044 2.05732 R3 2.05964 0.00049 0.00000 0.00084 0.00084 2.06048 R4 2.85553 0.00027 0.00000 0.00127 0.00127 2.85680 R5 2.06591 0.00002 0.00000 0.00062 0.00062 2.06653 R6 2.93419 -0.00180 0.00000 0.00165 0.00165 2.93585 R7 2.68105 -0.00290 0.00000 -0.00093 -0.00093 2.68012 R8 2.06728 0.00157 0.00000 0.00193 0.00193 2.06922 R9 2.84815 -0.00012 0.00000 0.00091 0.00091 2.84906 R10 2.70988 -0.00342 0.00000 -0.01446 -0.01446 2.69542 R11 2.05617 -0.00003 0.00000 0.00015 0.00015 2.05631 R12 2.83800 -0.00045 0.00000 -0.00200 -0.00200 2.83599 R13 2.21642 -0.00122 0.00000 -0.00623 -0.00623 2.21019 R14 2.06074 0.00020 0.00000 0.00013 0.00013 2.06087 R15 2.05606 0.00015 0.00000 0.00067 0.00067 2.05673 R16 2.06928 0.00002 0.00000 0.00030 0.00030 2.06958 R17 2.63111 -0.00290 0.00000 -0.00813 -0.00813 2.62298 R18 1.82270 0.00037 0.00000 -0.00241 -0.00241 1.82029 R19 2.68974 -0.00071 0.00000 0.00660 0.00660 2.69634 A1 1.90506 0.00016 0.00000 0.00045 0.00045 1.90551 A2 1.88976 0.00027 0.00000 0.00276 0.00276 1.89252 A3 1.92095 -0.00042 0.00000 0.00046 0.00046 1.92141 A4 1.89946 -0.00034 0.00000 -0.00220 -0.00220 1.89726 A5 1.91252 0.00017 0.00000 -0.00009 -0.00010 1.91243 A6 1.93561 0.00017 0.00000 -0.00135 -0.00135 1.93426 A7 1.94037 -0.00086 0.00000 0.00178 0.00176 1.94212 A8 1.99953 0.00405 0.00000 0.00291 0.00290 2.00243 A9 1.86828 0.00144 0.00000 -0.00772 -0.00772 1.86056 A10 1.87913 -0.00083 0.00000 0.00416 0.00415 1.88328 A11 1.90394 0.00071 0.00000 -0.00106 -0.00106 1.90287 A12 1.86981 -0.00473 0.00000 -0.00041 -0.00041 1.86940 A13 1.88901 0.00107 0.00000 0.00384 0.00384 1.89285 A14 1.95335 -0.00446 0.00000 -0.00061 -0.00060 1.95275 A15 1.94663 0.00291 0.00000 0.00881 0.00880 1.95543 A16 1.92003 0.00110 0.00000 0.00197 0.00195 1.92198 A17 1.91080 -0.00109 0.00000 -0.00459 -0.00462 1.90618 A18 1.84382 0.00047 0.00000 -0.00977 -0.00977 1.83405 A19 1.95303 0.00003 0.00000 0.00624 0.00609 1.95912 A20 2.04780 0.00058 0.00000 0.00602 0.00590 2.05370 A21 2.00754 0.00020 0.00000 0.00757 0.00744 2.01497 A22 1.93745 0.00038 0.00000 0.00193 0.00193 1.93938 A23 1.94713 -0.00006 0.00000 -0.00090 -0.00090 1.94623 A24 1.92412 -0.00049 0.00000 -0.00109 -0.00109 1.92303 A25 1.89237 -0.00002 0.00000 0.00101 0.00101 1.89338 A26 1.87908 0.00006 0.00000 -0.00041 -0.00041 1.87867 A27 1.88141 0.00014 0.00000 -0.00057 -0.00057 1.88084 A28 1.89196 -0.00739 0.00000 0.00034 0.00034 1.89230 A29 1.75145 -0.00185 0.00000 0.00149 0.00149 1.75295 A30 1.93693 -0.00132 0.00000 -0.02140 -0.02140 1.91553 A31 1.79483 0.00031 0.00000 -0.02121 -0.02121 1.77362 D1 -0.97128 -0.00011 0.00000 -0.02263 -0.02263 -0.99391 D2 1.16390 0.00115 0.00000 -0.01352 -0.01352 1.15038 D3 -3.04908 -0.00136 0.00000 -0.01761 -0.01761 -3.06670 D4 1.12380 -0.00007 0.00000 -0.02185 -0.02185 1.10195 D5 -3.02420 0.00118 0.00000 -0.01274 -0.01274 -3.03694 D6 -0.95400 -0.00132 0.00000 -0.01683 -0.01683 -0.97083 D7 -3.06203 -0.00028 0.00000 -0.02550 -0.02550 -3.08753 D8 -0.92685 0.00097 0.00000 -0.01640 -0.01639 -0.94324 D9 1.14336 -0.00153 0.00000 -0.02049 -0.02049 1.12287 D10 0.80279 0.00022 0.00000 -0.01806 -0.01806 0.78473 D11 2.92147 -0.00050 0.00000 -0.01340 -0.01341 2.90806 D12 -1.30022 -0.00092 0.00000 -0.02030 -0.02031 -1.32054 D13 2.97087 0.00128 0.00000 -0.01052 -0.01051 2.96036 D14 -1.19363 0.00056 0.00000 -0.00586 -0.00586 -1.19949 D15 0.86786 0.00014 0.00000 -0.01276 -0.01276 0.85509 D16 -1.26655 -0.00076 0.00000 -0.00985 -0.00984 -1.27639 D17 0.85213 -0.00148 0.00000 -0.00519 -0.00519 0.84694 D18 2.91362 -0.00190 0.00000 -0.01209 -0.01209 2.90152 D19 2.88284 0.00148 0.00000 0.01727 0.01727 2.90011 D20 0.78165 0.00128 0.00000 0.02022 0.02021 0.80186 D21 -1.24776 0.00444 0.00000 0.01610 0.01610 -1.23166 D22 1.62150 -0.00008 0.00000 -0.04211 -0.04212 1.57938 D23 -2.28575 0.00093 0.00000 -0.01610 -0.01609 -2.30184 D24 -2.56099 -0.00091 0.00000 -0.03632 -0.03633 -2.59732 D25 -0.18506 0.00009 0.00000 -0.01032 -0.01030 -0.19536 D26 -0.50029 -0.00137 0.00000 -0.04622 -0.04624 -0.54653 D27 1.87564 -0.00036 0.00000 -0.02022 -0.02021 1.85542 D28 1.34461 0.00172 0.00000 -0.02288 -0.02288 1.32174 D29 -0.74558 -0.00074 0.00000 -0.03023 -0.03020 -0.77578 D30 -2.81244 -0.00175 0.00000 -0.02480 -0.02484 -2.83728 D31 1.01959 -0.00071 0.00000 -0.02972 -0.02974 0.98985 D32 3.13231 -0.00052 0.00000 -0.02770 -0.02772 3.10459 D33 -1.06106 -0.00071 0.00000 -0.02973 -0.02975 -1.09082 D34 -2.91095 0.00027 0.00000 -0.00352 -0.00350 -2.91444 D35 -0.79822 0.00046 0.00000 -0.00150 -0.00148 -0.79970 D36 1.29159 0.00026 0.00000 -0.00353 -0.00351 1.28808 D37 0.93587 -0.00036 0.00000 0.00614 0.00614 0.94201 D38 1.14081 0.00640 0.00000 0.54778 0.54778 1.68860 Item Value Threshold Converged? Maximum Force 0.007388 0.000450 NO RMS Force 0.001747 0.000300 NO Maximum Displacement 0.534714 0.001800 NO RMS Displacement 0.088202 0.001200 NO Predicted change in Energy=-2.651829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512176 1.727880 0.450105 2 1 0 2.436460 1.355095 0.018184 3 1 0 1.457846 2.805258 0.303339 4 1 0 1.523787 1.520948 1.520583 5 6 0 0.325416 1.065996 -0.212402 6 1 0 0.336381 1.223201 -1.294548 7 6 0 0.204168 -0.460940 0.047190 8 1 0 0.378734 -0.646376 1.112143 9 6 0 -1.146697 -0.994241 -0.357512 10 1 0 -1.828556 0.166344 -0.454308 11 1 0 -1.162994 -1.333136 -1.391420 12 6 0 -1.870705 -1.872576 0.620530 13 1 0 -2.008851 -1.365823 1.576274 14 1 0 -2.847385 -2.169612 0.243143 15 1 0 -1.293764 -2.784260 0.808627 16 8 0 -0.834147 1.675061 0.331568 17 8 0 -1.921847 1.332188 -0.459605 18 1 0 2.496923 -1.889092 0.387717 19 8 0 1.144243 -1.210579 -0.720134 20 8 0 2.443899 -1.087775 -0.144204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086198 0.000000 3 H 1.088686 1.772561 0.000000 4 H 1.090357 1.765696 1.770730 0.000000 5 C 1.511756 2.143189 2.138556 2.155531 0.000000 6 H 2.163564 2.480120 2.512734 3.069780 1.093560 7 C 2.581503 2.877839 3.507902 2.800029 1.553584 8 H 2.712946 3.071949 3.705729 2.485008 2.165520 9 C 3.889960 4.301110 4.653661 4.121275 2.536287 10 H 3.796953 4.452723 4.282329 4.119873 2.346804 11 H 4.462910 4.708465 5.183370 4.883068 3.059622 12 C 4.943299 5.415935 5.749956 4.883510 3.761905 13 H 4.820465 5.439837 5.571020 4.562464 3.816006 14 H 5.851414 6.355564 6.579360 5.861675 4.554487 15 H 5.325528 5.627934 6.250551 5.194256 4.299851 16 O 2.349910 3.301131 2.555656 2.645253 1.418256 17 O 3.574446 4.384479 3.764883 3.978589 2.276436 18 H 3.749147 3.265725 4.808714 3.722735 3.715930 19 O 3.184238 2.966079 4.156055 3.553324 2.472057 20 O 3.024768 2.448272 4.040829 3.228553 3.021812 6 7 8 9 10 6 H 0.000000 7 C 2.157329 0.000000 8 H 3.047830 1.094981 0.000000 9 C 2.827473 1.507657 2.146587 0.000000 10 H 2.551451 2.185624 2.826024 1.349540 0.000000 11 H 2.965193 2.167823 3.019336 1.088155 1.889336 12 C 4.257062 2.574205 2.608682 1.500742 2.305265 13 H 4.521589 2.838021 2.536450 2.149631 2.550158 14 H 4.900208 3.502846 3.671955 2.152818 2.642185 15 H 4.810453 2.867299 2.731286 2.141420 3.253778 16 O 2.053915 2.391959 2.733029 2.774471 1.970451 17 O 2.410104 2.827028 3.417276 2.454293 1.169583 18 H 4.145398 2.722555 2.560442 3.825192 4.862468 19 O 2.627904 1.426354 2.064356 2.329529 3.286962 20 O 3.332496 2.333656 2.457264 3.598142 4.463502 11 12 13 14 15 11 H 0.000000 12 C 2.199953 0.000000 13 H 3.086057 1.090563 0.000000 14 H 2.491719 1.088373 1.768178 0.000000 15 H 2.638763 1.095176 1.764255 1.763888 0.000000 16 O 3.482252 3.707246 3.489441 4.340790 4.508257 17 O 2.923712 3.382280 3.381070 3.689591 4.352936 18 H 4.107238 4.373859 4.689187 5.353617 3.917627 19 O 2.406032 3.365343 3.903792 4.216722 3.279857 20 O 3.824320 4.451576 4.781666 5.414618 4.213796 16 17 18 19 20 16 O 0.000000 17 O 1.388023 0.000000 18 H 4.878767 5.533546 0.000000 19 O 3.653358 3.991799 1.875488 0.000000 20 O 4.313375 5.001543 0.963256 1.426842 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 1.488093 1.755048 0.471236 2 1 0 2.425102 1.375734 0.073792 3 1 0 1.433543 2.828133 0.295878 4 1 0 1.471713 1.575178 1.546530 5 6 0 0.322162 1.071292 -0.205881 6 1 0 0.361617 1.201262 -1.290973 7 6 0 0.199912 -0.449165 0.088887 8 1 0 0.346491 -0.606942 1.162481 9 6 0 -1.137497 -0.998641 -0.338247 10 1 0 -1.821012 0.156016 -0.482583 11 1 0 -1.124664 -1.363519 -1.363323 12 6 0 -1.884128 -1.855379 0.641940 13 1 0 -2.049898 -1.325370 1.580524 14 1 0 -2.849144 -2.166273 0.246154 15 1 0 -1.308917 -2.759399 0.868412 16 8 0 -0.853970 1.688556 0.291259 17 8 0 -1.918657 1.320920 -0.519847 18 1 0 2.488212 -1.857816 0.526706 19 8 0 1.163191 -1.213579 -0.633782 20 8 0 2.446399 -1.070389 -0.026531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7885845 1.4498485 0.8937983 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 510.2940794311 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 = 510.2823936979 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000821 -0.000716 0.002368 Ang= -0.30 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) = -497.816390455 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000038091 -0.000018275 0.000088400 2 1 0.000001805 -0.000089749 0.000193353 3 1 0.000048324 -0.000001798 -0.000164466 4 1 -0.000044726 0.000079175 -0.000063836 5 6 0.000195985 -0.000282505 -0.000159720 6 1 -0.000034745 0.000227885 -0.000008537 7 6 -0.000598975 0.001231435 0.000661687 8 1 0.000019129 0.000160368 -0.000289663 9 6 0.000119893 -0.000379736 0.000091347 10 1 -0.000081494 0.000196860 -0.000073763 11 1 -0.000080240 0.000216776 -0.000092270 12 6 0.000025155 0.000007984 -0.000038238 13 1 0.000087987 -0.000025456 0.000018839 14 1 -0.000029942 0.000031846 0.000039945 15 1 -0.000064317 -0.000072795 -0.000043614 16 8 0.000047527 -0.000006575 0.000008773 17 8 -0.000088475 -0.000154209 0.000006307 18 1 0.000201492 -0.000468863 -0.000992826 19 8 0.001971289 -0.001448358 0.000591882 20 8 -0.001657582 0.000795989 0.000226400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971289 RMS 0.000484232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928180 RMS 0.000311378 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 --- -0.22288 0.00088 0.00196 0.00238 0.00672 Eigenvalues --- 0.00872 0.00958 0.02288 0.03018 0.03520 Eigenvalues --- 0.04133 0.04386 0.04465 0.05523 0.05591 Eigenvalues --- 0.05649 0.06138 0.06982 0.07170 0.09922 Eigenvalues --- 0.11729 0.11846 0.12542 0.13111 0.13928 Eigenvalues --- 0.14614 0.14821 0.15955 0.17144 0.17250 Eigenvalues --- 0.18652 0.21174 0.23296 0.25047 0.25606 Eigenvalues --- 0.27241 0.28515 0.29713 0.29985 0.30877 Eigenvalues --- 0.31677 0.32696 0.32977 0.33068 0.33158 Eigenvalues --- 0.33455 0.33517 0.33695 0.34351 0.39934 Eigenvalues --- 0.46914 0.48800 0.63262 1.24134 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92893 0.16109 0.11611 0.09895 0.09862 D21 A18 A8 A9 D25 1 -0.09025 -0.07218 -0.06177 -0.06120 0.05856 RFO step: Lambda0=8.112576758D-07 Lambda=-5.50795088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04184757 RMS(Int)= 0.00600401 Iteration 2 RMS(Cart)= 0.00814571 RMS(Int)= 0.00019472 Iteration 3 RMS(Cart)= 0.00022379 RMS(Int)= 0.00000393 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05262 -0.00005 0.00000 0.00002 0.00002 2.05264 R2 2.05732 0.00002 0.00000 -0.00007 -0.00007 2.05725 R3 2.06048 -0.00008 0.00000 -0.00057 -0.00057 2.05991 R4 2.85680 -0.00002 0.00000 -0.00048 -0.00048 2.85633 R5 2.06653 0.00004 0.00000 0.00029 0.00029 2.06682 R6 2.93585 -0.00002 0.00000 -0.00297 -0.00297 2.93287 R7 2.68012 0.00009 0.00000 0.00102 0.00102 2.68114 R8 2.06922 -0.00031 0.00000 -0.00370 -0.00370 2.06552 R9 2.84906 0.00003 0.00000 -0.00146 -0.00146 2.84760 R10 2.69542 0.00102 0.00000 0.00848 0.00848 2.70389 R11 2.05631 0.00002 0.00000 0.00056 0.00056 2.05688 R12 2.83599 0.00001 0.00000 -0.00028 -0.00028 2.83572 R13 2.21019 -0.00020 0.00000 0.00498 0.00498 2.21517 R14 2.06087 -0.00001 0.00000 -0.00032 -0.00032 2.06055 R15 2.05673 0.00000 0.00000 0.00020 0.00020 2.05692 R16 2.06958 0.00002 0.00000 0.00002 0.00002 2.06960 R17 2.62298 0.00016 0.00000 0.00016 0.00016 2.62314 R18 1.82029 -0.00015 0.00000 -0.00192 -0.00192 1.81837 R19 2.69634 -0.00161 0.00000 -0.00583 -0.00583 2.69051 A1 1.90551 0.00000 0.00000 -0.00081 -0.00081 1.90470 A2 1.89252 -0.00007 0.00000 -0.00125 -0.00125 1.89127 A3 1.92141 0.00010 0.00000 0.00169 0.00169 1.92310 A4 1.89726 0.00005 0.00000 0.00160 0.00160 1.89886 A5 1.91243 -0.00007 0.00000 0.00083 0.00083 1.91325 A6 1.93426 -0.00001 0.00000 -0.00207 -0.00207 1.93219 A7 1.94212 0.00004 0.00000 0.00002 0.00002 1.94214 A8 2.00243 -0.00019 0.00000 -0.00146 -0.00146 2.00097 A9 1.86056 -0.00006 0.00000 -0.00103 -0.00103 1.85953 A10 1.88328 0.00011 0.00000 0.00277 0.00277 1.88605 A11 1.90287 -0.00008 0.00000 -0.00015 -0.00015 1.90272 A12 1.86940 0.00019 0.00000 -0.00020 -0.00021 1.86919 A13 1.89285 -0.00001 0.00000 0.00307 0.00305 1.89590 A14 1.95275 0.00020 0.00000 -0.00065 -0.00065 1.95210 A15 1.95543 -0.00023 0.00000 -0.00718 -0.00718 1.94825 A16 1.92198 -0.00004 0.00000 0.00634 0.00634 1.92832 A17 1.90618 0.00007 0.00000 -0.00428 -0.00429 1.90189 A18 1.83405 0.00000 0.00000 0.00268 0.00267 1.83672 A19 1.95912 0.00007 0.00000 -0.00039 -0.00039 1.95873 A20 2.05370 0.00001 0.00000 0.00148 0.00148 2.05518 A21 2.01497 0.00000 0.00000 -0.00106 -0.00106 2.01391 A22 1.93938 -0.00003 0.00000 0.00014 0.00014 1.93952 A23 1.94623 0.00003 0.00000 0.00044 0.00044 1.94667 A24 1.92303 0.00005 0.00000 0.00015 0.00015 1.92318 A25 1.89338 0.00001 0.00000 0.00022 0.00022 1.89361 A26 1.87867 -0.00001 0.00000 0.00013 0.00012 1.87879 A27 1.88084 -0.00005 0.00000 -0.00112 -0.00112 1.87972 A28 1.89230 0.00034 0.00000 0.00107 0.00107 1.89336 A29 1.75295 0.00021 0.00000 0.00130 0.00130 1.75424 A30 1.91553 -0.00006 0.00000 -0.00804 -0.00804 1.90749 A31 1.77362 -0.00042 0.00000 -0.01052 -0.01052 1.76310 D1 -0.99391 -0.00015 0.00000 -0.04211 -0.04211 -1.03603 D2 1.15038 -0.00013 0.00000 -0.03950 -0.03950 1.11087 D3 -3.06670 -0.00005 0.00000 -0.04132 -0.04132 -3.10801 D4 1.10195 -0.00014 0.00000 -0.04154 -0.04154 1.06042 D5 -3.03694 -0.00011 0.00000 -0.03893 -0.03893 -3.07587 D6 -0.97083 -0.00003 0.00000 -0.04074 -0.04074 -1.01157 D7 -3.08753 -0.00013 0.00000 -0.04032 -0.04032 -3.12785 D8 -0.94324 -0.00010 0.00000 -0.03771 -0.03771 -0.98096 D9 1.12287 -0.00002 0.00000 -0.03953 -0.03953 1.08334 D10 0.78473 -0.00013 0.00000 0.00238 0.00237 0.78711 D11 2.90806 -0.00005 0.00000 0.01199 0.01199 2.92006 D12 -1.32054 -0.00007 0.00000 0.01017 0.01017 -1.31036 D13 2.96036 -0.00013 0.00000 0.00353 0.00353 2.96389 D14 -1.19949 -0.00006 0.00000 0.01315 0.01314 -1.18635 D15 0.85509 -0.00007 0.00000 0.01132 0.01133 0.86642 D16 -1.27639 -0.00007 0.00000 0.00467 0.00467 -1.27173 D17 0.84694 0.00001 0.00000 0.01428 0.01428 0.86122 D18 2.90152 -0.00001 0.00000 0.01246 0.01247 2.91399 D19 2.90011 -0.00006 0.00000 0.00610 0.00610 2.90621 D20 0.80186 -0.00002 0.00000 0.00675 0.00675 0.80861 D21 -1.23166 -0.00021 0.00000 0.00367 0.00367 -1.22799 D22 1.57938 -0.00026 0.00000 -0.03638 -0.03638 1.54300 D23 -2.30184 -0.00018 0.00000 -0.03684 -0.03684 -2.33869 D24 -2.59732 -0.00016 0.00000 -0.02858 -0.02858 -2.62590 D25 -0.19536 -0.00008 0.00000 -0.02904 -0.02904 -0.22441 D26 -0.54653 -0.00010 0.00000 -0.02899 -0.02898 -0.57551 D27 1.85542 -0.00002 0.00000 -0.02945 -0.02944 1.82598 D28 1.32174 -0.00012 0.00000 0.02972 0.02973 1.35147 D29 -0.77578 -0.00001 0.00000 0.03333 0.03331 -0.74248 D30 -2.83728 0.00000 0.00000 0.02658 0.02658 -2.81070 D31 0.98985 -0.00014 0.00000 -0.02577 -0.02577 0.96408 D32 3.10459 -0.00013 0.00000 -0.02508 -0.02508 3.07951 D33 -1.09082 -0.00014 0.00000 -0.02611 -0.02611 -1.11693 D34 -2.91444 -0.00002 0.00000 -0.02592 -0.02592 -2.94036 D35 -0.79970 -0.00002 0.00000 -0.02524 -0.02524 -0.82494 D36 1.28808 -0.00002 0.00000 -0.02626 -0.02626 1.26182 D37 0.94201 -0.00005 0.00000 -0.00319 -0.00319 0.93882 D38 1.68860 0.00193 0.00000 0.23852 0.23852 1.92711 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.202628 0.001800 NO RMS Displacement 0.045588 0.001200 NO Predicted change in Energy=-2.985933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508100 1.741766 0.441908 2 1 0 2.433715 1.331868 0.048118 3 1 0 1.479947 2.812210 0.245647 4 1 0 1.493002 1.581844 1.520063 5 6 0 0.321291 1.074082 -0.214082 6 1 0 0.334708 1.217043 -1.298329 7 6 0 0.195943 -0.446688 0.069256 8 1 0 0.363921 -0.618147 1.135600 9 6 0 -1.148607 -0.985528 -0.346118 10 1 0 -1.834911 0.170763 -0.439968 11 1 0 -1.159634 -1.308129 -1.385606 12 6 0 -1.867568 -1.886388 0.614785 13 1 0 -1.989801 -1.407009 1.586492 14 1 0 -2.851127 -2.165431 0.241248 15 1 0 -1.296105 -2.807889 0.768723 16 8 0 -0.837483 1.694736 0.319789 17 8 0 -1.927336 1.339106 -0.462890 18 1 0 2.546082 -1.984864 0.280491 19 8 0 1.151946 -1.203217 -0.679759 20 8 0 2.429000 -1.092564 -0.060098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086210 0.000000 3 H 1.088651 1.772033 0.000000 4 H 1.090056 1.764668 1.771470 0.000000 5 C 1.511503 2.144187 2.138907 2.153599 0.000000 6 H 2.163471 2.496384 2.497997 3.068885 1.093713 7 C 2.578751 2.858555 3.507164 2.811075 1.552010 8 H 2.712848 3.044541 3.715492 2.502518 2.164971 9 C 3.888085 4.284715 4.656425 4.129422 2.533777 10 H 3.797562 4.450569 4.293669 4.111918 2.348662 11 H 4.445050 4.683728 5.158059 4.881735 3.039825 12 C 4.958681 5.401789 5.780912 4.913409 3.773924 13 H 4.843570 5.425454 5.624840 4.589943 3.839144 14 H 5.857415 6.340186 6.598115 5.877830 4.556973 15 H 5.354413 5.618579 6.290118 5.254844 4.318747 16 O 2.349230 3.302456 2.573854 2.623844 1.418798 17 O 3.575334 4.390894 3.779105 3.961026 2.277820 18 H 3.871851 3.326761 4.914242 3.920066 3.814635 19 O 3.171421 2.932473 4.133717 3.565404 2.468387 20 O 3.022168 2.426851 4.030067 3.244297 3.026632 6 7 8 9 10 6 H 0.000000 7 C 2.158135 0.000000 8 H 3.048407 1.093025 0.000000 9 C 2.821036 1.506884 2.148999 0.000000 10 H 2.557094 2.182870 2.817739 1.347898 0.000000 11 H 2.935502 2.167094 3.025521 1.088452 1.880785 12 C 4.259261 2.574571 2.619012 1.500596 2.312020 13 H 4.539954 2.828728 2.523018 2.149474 2.572916 14 H 4.894994 3.502612 3.678381 2.153078 2.637148 15 H 4.809608 2.879363 2.772229 2.141407 3.259388 16 O 2.054392 2.390907 2.730998 2.779217 1.973471 17 O 2.414477 2.824988 3.411139 2.454379 1.172217 18 H 4.199410 2.816692 2.713107 3.878406 4.935472 19 O 2.628339 1.430840 2.063690 2.334791 3.296458 20 O 3.354632 2.328182 2.432964 3.590617 4.463321 11 12 13 14 15 11 H 0.000000 12 C 2.199345 0.000000 13 H 3.087446 1.090394 0.000000 14 H 2.498553 1.088477 1.768267 0.000000 15 H 2.628504 1.095185 1.764207 1.763256 0.000000 16 O 3.468336 3.737987 3.543050 4.354517 4.548133 17 O 2.906652 3.401289 3.427100 3.692015 4.371829 18 H 4.119002 4.427387 4.755396 5.400371 3.959564 19 O 2.419221 3.355597 3.879176 4.218851 3.265888 20 O 3.831675 4.421099 4.726092 5.396442 4.183981 16 17 18 19 20 16 O 0.000000 17 O 1.388106 0.000000 18 H 4.998951 5.622531 0.000000 19 O 3.654458 3.999052 1.864582 0.000000 20 O 4.310832 5.005290 0.962241 1.423759 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 1.472363 1.775197 0.453495 2 1 0 2.410082 1.374592 0.079263 3 1 0 1.430595 2.842309 0.242096 4 1 0 1.443413 1.629683 1.533406 5 6 0 0.306123 1.080123 -0.210883 6 1 0 0.333748 1.208570 -1.296676 7 6 0 0.200090 -0.438450 0.091491 8 1 0 0.354531 -0.592782 1.162487 9 6 0 -1.129497 -1.003924 -0.336453 10 1 0 -1.832145 0.140065 -0.456476 11 1 0 -1.119771 -1.340716 -1.371444 12 6 0 -1.848881 -1.902863 0.625931 13 1 0 -1.993240 -1.412339 1.589003 14 1 0 -2.822223 -2.202359 0.241626 15 1 0 -1.265599 -2.813102 0.801078 16 8 0 -0.870089 1.689675 0.297012 17 8 0 -1.942314 1.306394 -0.496882 18 1 0 2.570323 -1.936512 0.358993 19 8 0 1.178945 -1.189948 -0.632660 20 8 0 2.444595 -1.050860 0.004424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7812798 1.4553624 0.8907395 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 510.1239786853 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 = 510.1123783453 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002002 -0.001239 -0.005833 Ang= -0.72 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) = -497.816678225 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000004942 0.000010725 -0.000023377 2 1 0.000022301 -0.000065206 -0.000084213 3 1 0.000027176 -0.000003462 0.000029950 4 1 -0.000045867 0.000050841 0.000084631 5 6 -0.000087143 0.000090771 -0.000015862 6 1 -0.000014225 -0.000014400 0.000027606 7 6 0.000780900 -0.000389219 -0.001010197 8 1 -0.000012468 -0.000077621 0.000244336 9 6 -0.000048029 0.000013169 -0.000135419 10 1 0.000103989 -0.000271085 0.000150926 11 1 0.000018769 0.000035518 0.000001274 12 6 -0.000013148 0.000014358 0.000016914 13 1 -0.000011665 -0.000008038 0.000017322 14 1 -0.000004937 0.000021440 -0.000010524 15 1 0.000026207 0.000021982 -0.000011657 16 8 -0.000182365 -0.000047357 -0.000132579 17 8 0.000224021 0.000186636 0.000130141 18 1 0.000220809 -0.000060719 -0.000005237 19 8 -0.002310234 0.000333503 -0.000038708 20 8 0.001310850 0.000158164 0.000764670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310234 RMS 0.000408432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712812 RMS 0.000250972 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22252 0.00061 0.00183 0.00238 0.00667 Eigenvalues --- 0.00781 0.00959 0.02284 0.03018 0.03520 Eigenvalues --- 0.04141 0.04386 0.04464 0.05522 0.05590 Eigenvalues --- 0.05649 0.06137 0.06980 0.07171 0.09924 Eigenvalues --- 0.11731 0.11847 0.12543 0.13108 0.13919 Eigenvalues --- 0.14613 0.14821 0.15945 0.17131 0.17250 Eigenvalues --- 0.18651 0.21185 0.23314 0.24995 0.25561 Eigenvalues --- 0.27262 0.28514 0.29692 0.29988 0.30894 Eigenvalues --- 0.31680 0.32694 0.32977 0.33071 0.33156 Eigenvalues --- 0.33456 0.33517 0.33696 0.34349 0.39961 Eigenvalues --- 0.46929 0.48792 0.63262 1.24110 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92926 0.16030 0.11589 0.09891 0.09818 D21 A18 A8 A9 D25 1 -0.09028 -0.07175 -0.06166 -0.06101 0.05946 RFO step: Lambda0=1.355201146D-06 Lambda=-5.13854456D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04217513 RMS(Int)= 0.00041437 Iteration 2 RMS(Cart)= 0.00067059 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05264 0.00007 0.00000 0.00030 0.00030 2.05294 R2 2.05725 -0.00001 0.00000 -0.00006 -0.00006 2.05719 R3 2.05991 0.00008 0.00000 0.00006 0.00006 2.05997 R4 2.85633 0.00000 0.00000 -0.00047 -0.00047 2.85585 R5 2.06682 -0.00003 0.00000 0.00019 0.00019 2.06701 R6 2.93287 -0.00009 0.00000 -0.00192 -0.00192 2.93096 R7 2.68114 -0.00012 0.00000 0.00051 0.00051 2.68165 R8 2.06552 0.00025 0.00000 0.00074 0.00074 2.06626 R9 2.84760 0.00003 0.00000 -0.00035 -0.00035 2.84725 R10 2.70389 -0.00113 0.00000 -0.00665 -0.00665 2.69724 R11 2.05688 -0.00001 0.00000 0.00017 0.00017 2.05705 R12 2.83572 -0.00002 0.00000 -0.00075 -0.00075 2.83496 R13 2.21517 0.00028 0.00000 -0.00147 -0.00147 2.21370 R14 2.06055 0.00001 0.00000 -0.00008 -0.00008 2.06047 R15 2.05692 0.00000 0.00000 -0.00002 -0.00002 2.05690 R16 2.06960 -0.00001 0.00000 -0.00006 -0.00006 2.06954 R17 2.62314 -0.00039 0.00000 0.00012 0.00012 2.62326 R18 1.81837 0.00008 0.00000 0.00004 0.00004 1.81841 R19 2.69051 0.00171 0.00000 0.01049 0.01049 2.70100 A1 1.90470 0.00002 0.00000 -0.00046 -0.00046 1.90424 A2 1.89127 0.00007 0.00000 0.00065 0.00065 1.89192 A3 1.92310 -0.00011 0.00000 -0.00074 -0.00074 1.92236 A4 1.89886 -0.00004 0.00000 -0.00002 -0.00002 1.89884 A5 1.91325 0.00006 0.00000 0.00040 0.00040 1.91366 A6 1.93219 0.00001 0.00000 0.00017 0.00017 1.93236 A7 1.94214 -0.00003 0.00000 -0.00088 -0.00088 1.94126 A8 2.00097 0.00020 0.00000 0.00062 0.00062 2.00159 A9 1.85953 0.00006 0.00000 0.00147 0.00147 1.86100 A10 1.88605 -0.00010 0.00000 0.00195 0.00195 1.88800 A11 1.90272 0.00008 0.00000 -0.00003 -0.00003 1.90269 A12 1.86919 -0.00022 0.00000 -0.00330 -0.00330 1.86589 A13 1.89590 0.00005 0.00000 -0.00077 -0.00079 1.89511 A14 1.95210 -0.00025 0.00000 -0.00476 -0.00476 1.94734 A15 1.94825 0.00018 0.00000 0.00435 0.00435 1.95260 A16 1.92832 0.00009 0.00000 -0.00103 -0.00104 1.92728 A17 1.90189 -0.00008 0.00000 0.00149 0.00149 1.90338 A18 1.83672 0.00002 0.00000 0.00091 0.00092 1.83764 A19 1.95873 -0.00003 0.00000 -0.00029 -0.00029 1.95843 A20 2.05518 0.00001 0.00000 0.00096 0.00096 2.05614 A21 2.01391 0.00003 0.00000 -0.00012 -0.00012 2.01379 A22 1.93952 0.00004 0.00000 0.00074 0.00074 1.94026 A23 1.94667 -0.00002 0.00000 0.00022 0.00022 1.94689 A24 1.92318 -0.00005 0.00000 -0.00146 -0.00146 1.92171 A25 1.89361 0.00000 0.00000 0.00030 0.00030 1.89390 A26 1.87879 0.00000 0.00000 0.00007 0.00007 1.87886 A27 1.87972 0.00004 0.00000 0.00015 0.00015 1.87986 A28 1.89336 -0.00038 0.00000 0.00053 0.00053 1.89390 A29 1.75424 -0.00033 0.00000 0.00288 0.00288 1.75713 A30 1.90749 -0.00005 0.00000 -0.00201 -0.00201 1.90548 A31 1.76310 0.00033 0.00000 -0.00252 -0.00252 1.76058 D1 -1.03603 0.00004 0.00000 -0.00916 -0.00916 -1.04519 D2 1.11087 0.00003 0.00000 -0.00678 -0.00678 1.10409 D3 -3.10801 -0.00008 0.00000 -0.00953 -0.00953 -3.11754 D4 1.06042 0.00003 0.00000 -0.00994 -0.00994 1.05048 D5 -3.07587 0.00003 0.00000 -0.00756 -0.00756 -3.08343 D6 -1.01157 -0.00009 0.00000 -0.01031 -0.01031 -1.02188 D7 -3.12785 0.00002 0.00000 -0.00960 -0.00960 -3.13745 D8 -0.98096 0.00002 0.00000 -0.00722 -0.00722 -0.98818 D9 1.08334 -0.00010 0.00000 -0.00997 -0.00997 1.07337 D10 0.78711 0.00007 0.00000 0.04021 0.04021 0.82732 D11 2.92006 0.00006 0.00000 0.03528 0.03528 2.95534 D12 -1.31036 0.00004 0.00000 0.03617 0.03617 -1.27420 D13 2.96389 0.00010 0.00000 0.04103 0.04103 3.00492 D14 -1.18635 0.00008 0.00000 0.03610 0.03611 -1.15024 D15 0.86642 0.00006 0.00000 0.03699 0.03699 0.90341 D16 -1.27173 0.00003 0.00000 0.04026 0.04026 -1.23147 D17 0.86122 0.00001 0.00000 0.03533 0.03533 0.89656 D18 2.91399 -0.00001 0.00000 0.03622 0.03622 2.95021 D19 2.90621 0.00022 0.00000 0.00034 0.00034 2.90655 D20 0.80861 0.00018 0.00000 0.00056 0.00056 0.80917 D21 -1.22799 0.00037 0.00000 0.00007 0.00007 -1.22792 D22 1.54300 0.00003 0.00000 -0.05223 -0.05223 1.49077 D23 -2.33869 0.00006 0.00000 -0.05165 -0.05165 -2.39034 D24 -2.62590 -0.00001 0.00000 -0.05716 -0.05716 -2.68306 D25 -0.22441 0.00001 0.00000 -0.05658 -0.05658 -0.28098 D26 -0.57551 -0.00005 0.00000 -0.05541 -0.05541 -0.63092 D27 1.82598 -0.00003 0.00000 -0.05483 -0.05483 1.77116 D28 1.35147 0.00006 0.00000 0.01463 0.01463 1.36609 D29 -0.74248 -0.00006 0.00000 0.01189 0.01189 -0.73059 D30 -2.81070 -0.00014 0.00000 0.01187 0.01187 -2.79882 D31 0.96408 0.00000 0.00000 -0.00310 -0.00310 0.96098 D32 3.07951 0.00000 0.00000 -0.00206 -0.00206 3.07745 D33 -1.11693 0.00000 0.00000 -0.00270 -0.00270 -1.11963 D34 -2.94036 0.00000 0.00000 -0.00255 -0.00255 -2.94292 D35 -0.82494 0.00000 0.00000 -0.00151 -0.00151 -0.82645 D36 1.26182 0.00000 0.00000 -0.00216 -0.00216 1.25966 D37 0.93882 0.00015 0.00000 -0.00989 -0.00989 0.92893 D38 1.92711 0.00021 0.00000 0.03995 0.03995 1.96706 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.139530 0.001800 NO RMS Displacement 0.042240 0.001200 NO Predicted change in Energy=-2.588364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522358 1.746962 0.406214 2 1 0 2.436120 1.321628 0.000841 3 1 0 1.501117 2.814336 0.193261 4 1 0 1.526402 1.604456 1.486939 5 6 0 0.317265 1.080604 -0.216363 6 1 0 0.307133 1.214959 -1.301848 7 6 0 0.187770 -0.435374 0.084685 8 1 0 0.337448 -0.591798 1.156453 9 6 0 -1.153441 -0.972521 -0.342828 10 1 0 -1.844667 0.185842 -0.397079 11 1 0 -1.166505 -1.258131 -1.393153 12 6 0 -1.859663 -1.913256 0.588224 13 1 0 -1.979716 -1.471582 1.577860 14 1 0 -2.843064 -2.186684 0.210184 15 1 0 -1.279270 -2.834719 0.704021 16 8 0 -0.826904 1.710714 0.338243 17 8 0 -1.935999 1.353555 -0.416313 18 1 0 2.532590 -2.004060 0.329469 19 8 0 1.148903 -1.204942 -0.637277 20 8 0 2.417208 -1.102426 0.013738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086369 0.000000 3 H 1.088617 1.771845 0.000000 4 H 1.090088 1.765238 1.771455 0.000000 5 C 1.511252 2.143552 2.138954 2.153525 0.000000 6 H 2.162701 2.498192 2.493784 3.068495 1.093815 7 C 2.578196 2.854674 3.506748 2.814100 1.550996 8 H 2.727025 3.066115 3.726072 2.519198 2.163783 9 C 3.888001 4.273895 4.655573 4.143720 2.528694 10 H 3.797267 4.446740 4.295551 4.114134 2.346745 11 H 4.415687 4.645136 5.120343 4.872483 3.009334 12 C 4.986822 5.409552 5.813860 4.964617 3.788084 13 H 4.898602 5.457895 5.692311 4.665098 3.874146 14 H 5.879533 6.342071 6.624379 5.924110 4.565610 15 H 5.378625 5.619057 6.316902 5.309523 4.327330 16 O 2.350525 3.303416 2.580443 2.620848 1.419066 17 O 3.576528 4.392091 3.784076 3.958982 2.278526 18 H 3.885438 3.343278 4.929446 3.920911 3.836763 19 O 3.153106 2.906489 4.119277 3.542247 2.468301 20 O 3.012276 2.424162 4.026471 3.207969 3.037816 6 7 8 9 10 6 H 0.000000 7 C 2.158778 0.000000 8 H 3.050989 1.093416 0.000000 9 C 2.799655 1.506699 2.148382 0.000000 10 H 2.551065 2.179176 2.789232 1.350016 0.000000 11 H 2.880299 2.166794 3.034200 1.088543 1.880725 12 C 4.248895 2.574815 2.626106 1.500197 2.318892 13 H 4.554108 2.828656 2.514131 2.149613 2.581798 14 H 4.876593 3.502683 3.681677 2.152868 2.644701 15 H 4.789580 2.879694 2.801637 2.139978 3.264335 16 O 2.054680 2.387372 2.706796 2.787514 1.975291 17 O 2.415579 2.821641 3.380318 2.455286 1.171437 18 H 4.239805 2.831762 2.738071 3.886242 4.948124 19 O 2.646914 1.427320 2.062007 2.332704 3.309598 20 O 3.399038 2.328172 2.427332 3.590758 4.471240 11 12 13 14 15 11 H 0.000000 12 C 2.198980 0.000000 13 H 3.087684 1.090352 0.000000 14 H 2.498750 1.088464 1.768412 0.000000 15 H 2.626116 1.095152 1.764189 1.763314 0.000000 16 O 3.453563 3.776538 3.604529 4.389876 4.582509 17 O 2.892619 3.418622 3.458328 3.707905 4.384983 18 H 4.148149 4.400805 4.711997 5.380078 3.919255 19 O 2.436246 3.324911 3.842680 4.197358 3.217340 20 O 3.853127 4.390798 4.681420 5.374446 4.140203 16 17 18 19 20 16 O 0.000000 17 O 1.388167 0.000000 18 H 5.008575 5.638977 0.000000 19 O 3.654655 4.013895 1.867560 0.000000 20 O 4.306195 5.016692 0.962260 1.429310 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 1.503644 1.764643 0.403076 2 1 0 2.423901 1.344430 0.007167 3 1 0 1.474595 2.830229 0.182238 4 1 0 1.501345 1.629961 1.484810 5 6 0 0.308804 1.083281 -0.223014 6 1 0 0.305120 1.209726 -1.309490 7 6 0 0.190418 -0.431567 0.088123 8 1 0 0.333929 -0.578953 1.162014 9 6 0 -1.143026 -0.983516 -0.344797 10 1 0 -1.843925 0.168322 -0.412263 11 1 0 -1.146228 -1.276783 -1.393087 12 6 0 -1.847538 -1.923680 0.588125 13 1 0 -1.978379 -1.475962 1.573670 14 1 0 -2.825841 -2.208433 0.205249 15 1 0 -1.259962 -2.839161 0.714642 16 8 0 -0.844678 1.707312 0.319031 17 8 0 -1.945295 1.335021 -0.440608 18 1 0 2.547047 -1.977834 0.360593 19 8 0 1.163267 -1.197856 -0.621530 20 8 0 2.426029 -1.079541 0.037529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7746996 1.4655964 0.8863642 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 510.0480067601 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 = 510.0364114196 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002383 -0.002204 0.004156 Ang= -0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -497.816687186 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0057 = 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 -0.000018817 0.000008356 0.000052742 2 1 -0.000001703 0.000053485 -0.000007288 3 1 -0.000023333 0.000022576 0.000016850 4 1 0.000029306 -0.000028884 -0.000007159 5 6 0.000054841 -0.000026221 -0.000048431 6 1 0.000036870 -0.000002442 -0.000015998 7 6 -0.000328348 0.000279037 0.000339722 8 1 0.000049126 -0.000042649 -0.000049040 9 6 0.000052653 0.000009205 0.000108175 10 1 0.000037749 -0.000042591 -0.000084008 11 1 -0.000055985 0.000041867 -0.000030908 12 6 -0.000013962 0.000046351 0.000022646 13 1 -0.000016016 0.000001792 0.000005563 14 1 -0.000009053 -0.000027767 -0.000009532 15 1 0.000002612 -0.000032709 0.000002439 16 8 0.000006000 0.000030104 0.000015264 17 8 -0.000025017 -0.000038306 -0.000035223 18 1 -0.000083909 -0.000019926 -0.000053643 19 8 0.001170907 -0.000272637 0.000218820 20 8 -0.000863922 0.000041360 -0.000440991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170907 RMS 0.000216451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066164 RMS 0.000139116 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22298 0.00069 0.00192 0.00238 0.00585 Eigenvalues --- 0.00765 0.00967 0.02305 0.03024 0.03519 Eigenvalues --- 0.04149 0.04387 0.04464 0.05523 0.05590 Eigenvalues --- 0.05649 0.06137 0.06978 0.07171 0.09925 Eigenvalues --- 0.11731 0.11847 0.12543 0.13108 0.13917 Eigenvalues --- 0.14612 0.14822 0.15955 0.17146 0.17290 Eigenvalues --- 0.18652 0.21188 0.23319 0.25008 0.25566 Eigenvalues --- 0.27282 0.28514 0.29719 0.30067 0.30921 Eigenvalues --- 0.31684 0.32693 0.32977 0.33074 0.33159 Eigenvalues --- 0.33457 0.33519 0.33700 0.34356 0.40007 Eigenvalues --- 0.46931 0.48791 0.63249 1.24204 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92916 0.16026 0.11585 0.09881 0.09827 D21 A18 A9 A8 D25 1 -0.08964 -0.07238 -0.06139 -0.06139 0.06100 RFO step: Lambda0=5.334971478D-08 Lambda=-1.86766363D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03027424 RMS(Int)= 0.00020879 Iteration 2 RMS(Cart)= 0.00031503 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05294 -0.00002 0.00000 -0.00014 -0.00014 2.05280 R2 2.05719 0.00002 0.00000 0.00006 0.00006 2.05725 R3 2.05997 0.00000 0.00000 0.00006 0.00006 2.06003 R4 2.85585 0.00004 0.00000 0.00046 0.00046 2.85632 R5 2.06701 0.00002 0.00000 -0.00013 -0.00013 2.06688 R6 2.93096 0.00001 0.00000 0.00197 0.00197 2.93292 R7 2.68165 -0.00008 0.00000 -0.00049 -0.00049 2.68116 R8 2.06626 -0.00004 0.00000 0.00008 0.00008 2.06634 R9 2.84725 0.00000 0.00000 0.00061 0.00061 2.84786 R10 2.69724 0.00043 0.00000 0.00101 0.00101 2.69825 R11 2.05705 0.00002 0.00000 -0.00016 -0.00016 2.05689 R12 2.83496 0.00004 0.00000 0.00038 0.00038 2.83534 R13 2.21370 0.00004 0.00000 -0.00037 -0.00037 2.21333 R14 2.06047 0.00001 0.00000 0.00008 0.00008 2.06055 R15 2.05690 0.00002 0.00000 0.00002 0.00002 2.05692 R16 2.06954 0.00003 0.00000 0.00006 0.00006 2.06959 R17 2.62326 0.00007 0.00000 -0.00030 -0.00030 2.62296 R18 1.81841 -0.00001 0.00000 -0.00002 -0.00002 1.81839 R19 2.70100 -0.00107 0.00000 -0.00252 -0.00252 2.69848 A1 1.90424 -0.00001 0.00000 0.00024 0.00024 1.90448 A2 1.89192 -0.00002 0.00000 0.00003 0.00003 1.89195 A3 1.92236 0.00004 0.00000 0.00023 0.00023 1.92259 A4 1.89884 0.00000 0.00000 -0.00023 -0.00023 1.89860 A5 1.91366 -0.00002 0.00000 -0.00038 -0.00038 1.91328 A6 1.93236 0.00001 0.00000 0.00012 0.00012 1.93248 A7 1.94126 -0.00004 0.00000 0.00056 0.00056 1.94182 A8 2.00159 0.00010 0.00000 -0.00033 -0.00033 2.00126 A9 1.86100 0.00010 0.00000 -0.00130 -0.00130 1.85971 A10 1.88800 0.00003 0.00000 -0.00128 -0.00128 1.88671 A11 1.90269 -0.00002 0.00000 0.00020 0.00020 1.90290 A12 1.86589 -0.00018 0.00000 0.00227 0.00227 1.86816 A13 1.89511 0.00005 0.00000 0.00030 0.00029 1.89540 A14 1.94734 -0.00009 0.00000 0.00304 0.00304 1.95037 A15 1.95260 0.00001 0.00000 -0.00112 -0.00112 1.95148 A16 1.92728 -0.00002 0.00000 -0.00002 -0.00003 1.92725 A17 1.90338 -0.00002 0.00000 -0.00053 -0.00053 1.90285 A18 1.83764 0.00006 0.00000 -0.00177 -0.00176 1.83587 A19 1.95843 0.00001 0.00000 0.00053 0.00053 1.95896 A20 2.05614 0.00003 0.00000 -0.00055 -0.00055 2.05559 A21 2.01379 -0.00001 0.00000 0.00067 0.00067 2.01447 A22 1.94026 0.00001 0.00000 -0.00037 -0.00037 1.93989 A23 1.94689 0.00000 0.00000 -0.00024 -0.00024 1.94665 A24 1.92171 0.00001 0.00000 0.00077 0.00077 1.92248 A25 1.89390 -0.00001 0.00000 -0.00014 -0.00014 1.89376 A26 1.87886 0.00000 0.00000 -0.00015 -0.00015 1.87871 A27 1.87986 -0.00002 0.00000 0.00013 0.00013 1.88000 A28 1.89390 -0.00033 0.00000 -0.00029 -0.00029 1.89361 A29 1.75713 0.00004 0.00000 -0.00201 -0.00201 1.75512 A30 1.90548 -0.00007 0.00000 0.00008 0.00008 1.90556 A31 1.76058 -0.00018 0.00000 0.00013 0.00013 1.76070 D1 -1.04519 0.00001 0.00000 0.01113 0.01114 -1.03405 D2 1.10409 0.00009 0.00000 0.00961 0.00961 1.11370 D3 -3.11754 -0.00001 0.00000 0.01137 0.01137 -3.10618 D4 1.05048 0.00000 0.00000 0.01134 0.01134 1.06181 D5 -3.08343 0.00008 0.00000 0.00981 0.00981 -3.07362 D6 -1.02188 -0.00002 0.00000 0.01157 0.01157 -1.01032 D7 -3.13745 0.00000 0.00000 0.01088 0.01088 -3.12658 D8 -0.98818 0.00008 0.00000 0.00935 0.00935 -0.97882 D9 1.07337 -0.00002 0.00000 0.01111 0.01111 1.08448 D10 0.82732 -0.00004 0.00000 -0.02614 -0.02614 0.80118 D11 2.95534 -0.00009 0.00000 -0.02401 -0.02401 2.93133 D12 -1.27420 -0.00007 0.00000 -0.02497 -0.02497 -1.29917 D13 3.00492 0.00000 0.00000 -0.02665 -0.02665 2.97827 D14 -1.15024 -0.00005 0.00000 -0.02452 -0.02452 -1.17476 D15 0.90341 -0.00003 0.00000 -0.02548 -0.02548 0.87793 D16 -1.23147 -0.00010 0.00000 -0.02587 -0.02587 -1.25734 D17 0.89656 -0.00015 0.00000 -0.02375 -0.02375 0.87281 D18 2.95021 -0.00012 0.00000 -0.02471 -0.02471 2.92550 D19 2.90655 -0.00007 0.00000 0.00023 0.00023 2.90678 D20 0.80917 -0.00007 0.00000 0.00019 0.00019 0.80936 D21 -1.22792 0.00000 0.00000 0.00037 0.00037 -1.22755 D22 1.49077 -0.00002 0.00000 0.03381 0.03381 1.52459 D23 -2.39034 0.00001 0.00000 0.03492 0.03492 -2.35542 D24 -2.68306 -0.00002 0.00000 0.03621 0.03621 -2.64685 D25 -0.28098 0.00000 0.00000 0.03731 0.03731 -0.24367 D26 -0.63092 -0.00002 0.00000 0.03458 0.03458 -0.59634 D27 1.77116 0.00001 0.00000 0.03569 0.03569 1.80684 D28 1.36609 0.00003 0.00000 -0.01621 -0.01621 1.34989 D29 -0.73059 -0.00003 0.00000 -0.01552 -0.01552 -0.74610 D30 -2.79882 -0.00003 0.00000 -0.01427 -0.01427 -2.81309 D31 0.96098 -0.00001 0.00000 0.00379 0.00379 0.96477 D32 3.07745 -0.00001 0.00000 0.00320 0.00320 3.08064 D33 -1.11963 -0.00002 0.00000 0.00372 0.00372 -1.11591 D34 -2.94292 0.00003 0.00000 0.00485 0.00485 -2.93807 D35 -0.82645 0.00003 0.00000 0.00425 0.00425 -0.82220 D36 1.25966 0.00002 0.00000 0.00477 0.00477 1.26443 D37 0.92893 -0.00019 0.00000 0.00714 0.00714 0.93607 D38 1.96706 0.00002 0.00000 0.00388 0.00388 1.97094 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.091489 0.001800 NO RMS Displacement 0.030251 0.001200 NO Predicted change in Energy=-9.455571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512593 1.743277 0.431132 2 1 0 2.434751 1.330963 0.031563 3 1 0 1.484652 2.813191 0.231970 4 1 0 1.504692 1.586756 1.509930 5 6 0 0.320484 1.075387 -0.214954 6 1 0 0.327888 1.214178 -1.299834 7 6 0 0.192777 -0.443781 0.075963 8 1 0 0.352202 -0.608738 1.145087 9 6 0 -1.150626 -0.981856 -0.344584 10 1 0 -1.837929 0.175774 -0.426382 11 1 0 -1.161816 -1.292461 -1.387724 12 6 0 -1.867433 -1.894146 0.606787 13 1 0 -1.991685 -1.425152 1.583296 14 1 0 -2.849833 -2.172557 0.229746 15 1 0 -1.292762 -2.815126 0.751605 16 8 0 -0.833933 1.700246 0.323464 17 8 0 -1.929366 1.343190 -0.450557 18 1 0 2.556047 -1.992493 0.281056 19 8 0 1.148684 -1.207158 -0.660420 20 8 0 2.425697 -1.091931 -0.031872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086294 0.000000 3 H 1.088651 1.771962 0.000000 4 H 1.090122 1.765223 1.771362 0.000000 5 C 1.511498 2.143879 2.138922 2.153850 0.000000 6 H 2.163265 2.495021 2.498273 3.068950 1.093747 7 C 2.579008 2.859744 3.507299 2.810776 1.552036 8 H 2.718126 3.056041 3.718309 2.506299 2.164947 9 C 3.888550 4.283171 4.656124 4.133728 2.532434 10 H 3.797156 4.449716 4.292894 4.112577 2.347925 11 H 4.435809 4.672475 5.146220 4.878171 3.029737 12 C 4.968528 5.407495 5.791026 4.929865 3.778937 13 H 4.862755 5.440347 5.645755 4.615368 3.851301 14 H 5.865583 6.343560 6.606470 5.893487 4.560462 15 H 5.362067 5.621643 6.297778 5.270424 4.321215 16 O 2.349389 3.302404 2.573491 2.624833 1.418809 17 O 3.575546 4.390685 3.779189 3.961766 2.277950 18 H 3.881662 3.335015 4.923911 3.927659 3.828271 19 O 3.166857 2.928287 4.131881 3.555716 2.468678 20 O 3.014388 2.423741 4.025562 3.225022 3.026997 6 7 8 9 10 6 H 0.000000 7 C 2.158680 0.000000 8 H 3.049795 1.093459 0.000000 9 C 2.814440 1.507023 2.148681 0.000000 10 H 2.555770 2.181735 2.807427 1.348771 0.000000 11 H 2.917221 2.167385 3.029002 1.088458 1.880697 12 C 4.256326 2.574839 2.620843 1.500397 2.313629 13 H 4.545208 2.829667 2.520390 2.149561 2.573987 14 H 4.889529 3.502826 3.679185 2.152888 2.639908 15 H 4.803145 2.878645 2.780087 2.140727 3.260421 16 O 2.054552 2.390030 2.722753 2.782131 1.973396 17 O 2.415183 2.823825 3.400244 2.454283 1.171241 18 H 4.212677 2.832952 2.741945 3.892588 4.950644 19 O 2.635418 1.427852 2.062121 2.331811 3.299566 20 O 3.365512 2.327586 2.432712 3.591656 4.465559 11 12 13 14 15 11 H 0.000000 12 C 2.199544 0.000000 13 H 3.087596 1.090396 0.000000 14 H 2.498035 1.088477 1.768369 0.000000 15 H 2.629141 1.095182 1.764152 1.763434 0.000000 16 O 3.462941 3.750739 3.563099 4.367062 4.558773 17 O 2.900702 3.406195 3.435718 3.697371 4.375164 18 H 4.134897 4.436547 4.764407 5.409121 3.963770 19 O 2.423769 3.342862 3.865708 4.208626 3.246542 20 O 3.840415 4.413887 4.715195 5.391420 4.172550 16 17 18 19 20 16 O 0.000000 17 O 1.388010 0.000000 18 H 5.012992 5.637462 0.000000 19 O 3.654011 4.002838 1.866494 0.000000 20 O 4.306704 5.007164 0.962251 1.427974 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 1.489073 1.766364 0.437210 2 1 0 2.419827 1.359142 0.052632 3 1 0 1.452716 2.833739 0.226144 4 1 0 1.470376 1.621364 1.517484 5 6 0 0.311186 1.079538 -0.215079 6 1 0 0.329632 1.206740 -1.301247 7 6 0 0.195356 -0.437634 0.090839 8 1 0 0.344161 -0.589478 1.163431 9 6 0 -1.137691 -0.993769 -0.339065 10 1 0 -1.835556 0.155897 -0.441218 11 1 0 -1.133818 -1.315655 -1.378832 12 6 0 -1.856191 -1.903002 0.613954 13 1 0 -1.996310 -1.424831 1.583842 14 1 0 -2.831372 -2.195379 0.228830 15 1 0 -1.274035 -2.816508 0.775272 16 8 0 -0.855518 1.698421 0.303388 17 8 0 -1.938383 1.322001 -0.479097 18 1 0 2.571493 -1.960046 0.339540 19 8 0 1.167227 -1.199156 -0.626317 20 8 0 2.435736 -1.064261 0.015397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7793670 1.4591860 0.8892942 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 510.1068155415 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 = 510.0952235077 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001683 0.001418 -0.001122 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -497.816694807 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0057 = 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 -0.000000309 -0.000003776 -0.000000887 2 1 0.000002706 0.000003680 0.000005902 3 1 0.000003611 0.000000575 -0.000006740 4 1 -0.000002150 0.000004746 0.000000019 5 6 0.000008943 -0.000012492 -0.000015351 6 1 -0.000010764 0.000008072 -0.000000421 7 6 -0.000044297 0.000032004 0.000059581 8 1 -0.000006354 0.000009217 -0.000005583 9 6 -0.000010529 0.000013208 0.000010849 10 1 0.000015809 -0.000048933 -0.000005891 11 1 -0.000001802 0.000007663 -0.000005094 12 6 0.000011341 -0.000018701 -0.000001588 13 1 0.000001440 -0.000001415 -0.000000052 14 1 -0.000003107 -0.000000804 -0.000000573 15 1 -0.000002599 -0.000006205 -0.000000533 16 8 -0.000007407 -0.000013694 0.000004659 17 8 0.000000224 0.000059635 0.000003868 18 1 -0.000029647 0.000020067 -0.000012213 19 8 0.000325370 -0.000023645 0.000086663 20 8 -0.000250480 -0.000029204 -0.000116615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325370 RMS 0.000058823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308073 RMS 0.000035459 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22265 0.00096 0.00198 0.00238 0.00632 Eigenvalues --- 0.00774 0.00965 0.02304 0.03021 0.03519 Eigenvalues --- 0.04145 0.04386 0.04465 0.05523 0.05590 Eigenvalues --- 0.05649 0.06136 0.06978 0.07170 0.09925 Eigenvalues --- 0.11732 0.11847 0.12544 0.13108 0.13918 Eigenvalues --- 0.14613 0.14822 0.15968 0.17155 0.17335 Eigenvalues --- 0.18652 0.21191 0.23326 0.25047 0.25582 Eigenvalues --- 0.27298 0.28514 0.29740 0.30152 0.30945 Eigenvalues --- 0.31684 0.32693 0.32977 0.33075 0.33158 Eigenvalues --- 0.33457 0.33519 0.33697 0.34360 0.40095 Eigenvalues --- 0.46936 0.48794 0.63254 1.24312 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92937 0.15950 0.11561 0.09866 0.09795 D21 A18 A8 A9 D25 1 -0.08962 -0.07214 -0.06125 -0.06118 0.06034 RFO step: Lambda0=1.131058935D-08 Lambda=-1.29064949D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00708415 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05280 0.00000 0.00000 0.00003 0.00003 2.05283 R2 2.05725 0.00000 0.00000 0.00001 0.00001 2.05726 R3 2.06003 0.00000 0.00000 -0.00002 -0.00002 2.06001 R4 2.85632 0.00000 0.00000 -0.00006 -0.00006 2.85626 R5 2.06688 0.00000 0.00000 0.00004 0.00004 2.06692 R6 2.93292 0.00000 0.00000 -0.00053 -0.00053 2.93240 R7 2.68116 -0.00001 0.00000 0.00019 0.00019 2.68135 R8 2.06634 -0.00001 0.00000 -0.00007 -0.00007 2.06627 R9 2.84786 0.00001 0.00000 -0.00028 -0.00028 2.84758 R10 2.69825 0.00007 0.00000 0.00058 0.00058 2.69883 R11 2.05689 0.00000 0.00000 0.00006 0.00006 2.05695 R12 2.83534 0.00001 0.00000 -0.00009 -0.00009 2.83525 R13 2.21333 0.00005 0.00000 -0.00004 -0.00004 2.21328 R14 2.06055 0.00000 0.00000 -0.00001 -0.00001 2.06054 R15 2.05692 0.00000 0.00000 0.00002 0.00002 2.05694 R16 2.06959 0.00000 0.00000 0.00002 0.00002 2.06961 R17 2.62296 -0.00001 0.00000 0.00016 0.00016 2.62312 R18 1.81839 -0.00003 0.00000 -0.00004 -0.00004 1.81835 R19 2.69848 -0.00031 0.00000 -0.00135 -0.00135 2.69713 A1 1.90448 -0.00001 0.00000 -0.00011 -0.00012 1.90436 A2 1.89195 0.00000 0.00000 -0.00003 -0.00003 1.89192 A3 1.92259 0.00001 0.00000 0.00005 0.00005 1.92264 A4 1.89860 0.00000 0.00000 0.00007 0.00007 1.89867 A5 1.91328 0.00000 0.00000 -0.00004 -0.00004 1.91324 A6 1.93248 0.00000 0.00000 0.00006 0.00006 1.93254 A7 1.94182 0.00000 0.00000 -0.00012 -0.00012 1.94171 A8 2.00126 0.00001 0.00000 0.00020 0.00020 2.00146 A9 1.85971 0.00000 0.00000 0.00017 0.00017 1.85988 A10 1.88671 0.00000 0.00000 0.00037 0.00037 1.88708 A11 1.90290 0.00000 0.00000 -0.00009 -0.00009 1.90281 A12 1.86816 -0.00001 0.00000 -0.00059 -0.00059 1.86758 A13 1.89540 0.00000 0.00000 0.00008 0.00008 1.89548 A14 1.95037 0.00001 0.00000 -0.00055 -0.00055 1.94982 A15 1.95148 -0.00001 0.00000 0.00004 0.00004 1.95152 A16 1.92725 -0.00001 0.00000 0.00017 0.00017 1.92742 A17 1.90285 0.00000 0.00000 -0.00013 -0.00013 1.90272 A18 1.83587 0.00000 0.00000 0.00039 0.00039 1.83626 A19 1.95896 0.00000 0.00000 -0.00009 -0.00009 1.95887 A20 2.05559 0.00000 0.00000 0.00029 0.00029 2.05588 A21 2.01447 0.00000 0.00000 -0.00013 -0.00013 2.01433 A22 1.93989 0.00000 0.00000 0.00014 0.00014 1.94003 A23 1.94665 0.00000 0.00000 0.00005 0.00005 1.94670 A24 1.92248 0.00001 0.00000 -0.00015 -0.00015 1.92233 A25 1.89376 0.00000 0.00000 0.00002 0.00002 1.89378 A26 1.87871 0.00000 0.00000 0.00004 0.00004 1.87875 A27 1.88000 0.00000 0.00000 -0.00011 -0.00011 1.87989 A28 1.89361 -0.00003 0.00000 0.00005 0.00005 1.89366 A29 1.75512 -0.00001 0.00000 0.00042 0.00042 1.75554 A30 1.90556 -0.00003 0.00000 0.00004 0.00004 1.90560 A31 1.76070 -0.00005 0.00000 0.00024 0.00024 1.76094 D1 -1.03405 0.00000 0.00000 -0.00128 -0.00128 -1.03533 D2 1.11370 0.00000 0.00000 -0.00072 -0.00072 1.11299 D3 -3.10618 0.00000 0.00000 -0.00121 -0.00121 -3.10739 D4 1.06181 -0.00001 0.00000 -0.00141 -0.00141 1.06040 D5 -3.07362 0.00000 0.00000 -0.00085 -0.00085 -3.07447 D6 -1.01032 -0.00001 0.00000 -0.00135 -0.00135 -1.01167 D7 -3.12658 -0.00001 0.00000 -0.00131 -0.00131 -3.12789 D8 -0.97882 0.00000 0.00000 -0.00075 -0.00075 -0.97958 D9 1.08448 -0.00001 0.00000 -0.00125 -0.00125 1.08323 D10 0.80118 0.00000 0.00000 0.00538 0.00538 0.80656 D11 2.93133 0.00000 0.00000 0.00530 0.00530 2.93663 D12 -1.29917 0.00000 0.00000 0.00546 0.00546 -1.29370 D13 2.97827 0.00000 0.00000 0.00567 0.00567 2.98394 D14 -1.17476 0.00000 0.00000 0.00558 0.00558 -1.16918 D15 0.87793 0.00000 0.00000 0.00575 0.00575 0.88367 D16 -1.25734 0.00000 0.00000 0.00545 0.00545 -1.25189 D17 0.87281 0.00000 0.00000 0.00537 0.00537 0.87818 D18 2.92550 0.00000 0.00000 0.00553 0.00553 2.93103 D19 2.90678 -0.00001 0.00000 -0.00009 -0.00009 2.90669 D20 0.80936 -0.00001 0.00000 -0.00001 -0.00001 0.80935 D21 -1.22755 -0.00001 0.00000 -0.00009 -0.00009 -1.22763 D22 1.52459 -0.00001 0.00000 -0.00867 -0.00867 1.51592 D23 -2.35542 -0.00002 0.00000 -0.00865 -0.00865 -2.36407 D24 -2.64685 -0.00001 0.00000 -0.00882 -0.00882 -2.65567 D25 -0.24367 -0.00001 0.00000 -0.00880 -0.00880 -0.25247 D26 -0.59634 -0.00001 0.00000 -0.00866 -0.00866 -0.60500 D27 1.80684 -0.00001 0.00000 -0.00864 -0.00864 1.79820 D28 1.34989 0.00001 0.00000 0.00350 0.00350 1.35338 D29 -0.74610 0.00001 0.00000 0.00345 0.00345 -0.74265 D30 -2.81309 0.00001 0.00000 0.00310 0.00310 -2.80999 D31 0.96477 0.00000 0.00000 -0.00061 -0.00061 0.96416 D32 3.08064 0.00000 0.00000 -0.00046 -0.00046 3.08019 D33 -1.11591 0.00000 0.00000 -0.00066 -0.00066 -1.11657 D34 -2.93807 0.00000 0.00000 -0.00057 -0.00057 -2.93863 D35 -0.82220 0.00000 0.00000 -0.00041 -0.00041 -0.82261 D36 1.26443 0.00000 0.00000 -0.00061 -0.00061 1.26382 D37 0.93607 -0.00003 0.00000 -0.00148 -0.00148 0.93459 D38 1.97094 -0.00001 0.00000 -0.00280 -0.00280 1.96814 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.023113 0.001800 NO RMS Displacement 0.007085 0.001200 NO Predicted change in Energy=-6.396688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515014 1.744234 0.425386 2 1 0 2.435384 1.329874 0.023771 3 1 0 1.487871 2.813731 0.223869 4 1 0 1.510419 1.590118 1.504536 5 6 0 0.319983 1.076533 -0.215407 6 1 0 0.323498 1.214142 -1.300476 7 6 0 0.191547 -0.441781 0.078152 8 1 0 0.349032 -0.604787 1.147826 9 6 0 -1.151323 -0.979629 -0.343858 10 1 0 -1.839481 0.178299 -0.419723 11 1 0 -1.163226 -1.283961 -1.388873 12 6 0 -1.865619 -1.898869 0.602626 13 1 0 -1.989125 -1.436431 1.582346 14 1 0 -2.848165 -2.176235 0.225169 15 1 0 -1.289510 -2.820017 0.740576 16 8 0 -0.832135 1.702855 0.326492 17 8 0 -1.930708 1.345723 -0.443187 18 1 0 2.549576 -1.994775 0.293287 19 8 0 1.148893 -1.206921 -0.655116 20 8 0 2.423161 -1.094539 -0.022126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086310 0.000000 3 H 1.088655 1.771906 0.000000 4 H 1.090109 1.765206 1.771397 0.000000 5 C 1.511469 2.143900 2.138873 2.153860 0.000000 6 H 2.163170 2.495412 2.497613 3.068914 1.093765 7 C 2.578914 2.859462 3.507142 2.811158 1.551757 8 H 2.720171 3.059293 3.719800 2.508718 2.164737 9 C 3.888511 4.281755 4.655882 4.135823 2.531610 10 H 3.797235 4.449414 4.293132 4.113130 2.347734 11 H 4.431080 4.666657 5.140071 4.876528 3.024710 12 C 4.973157 5.409111 5.796374 4.938027 3.781409 13 H 4.871773 5.445905 5.656751 4.627404 3.857316 14 H 5.869198 6.344229 6.610670 5.900800 4.561991 15 H 5.366291 5.622299 6.302376 5.279444 4.322901 16 O 2.349595 3.302640 2.574296 2.624511 1.418911 17 O 3.575783 4.391020 3.779774 3.961655 2.278147 18 H 3.881746 3.337510 4.924811 3.924083 3.829202 19 O 3.163992 2.924257 4.129547 3.552214 2.468725 20 O 3.013906 2.424879 4.026147 3.220431 3.028906 6 7 8 9 10 6 H 0.000000 7 C 2.158728 0.000000 8 H 3.050137 1.093425 0.000000 9 C 2.811201 1.506875 2.148650 0.000000 10 H 2.554834 2.181158 2.803574 1.349116 0.000000 11 H 2.908382 2.167219 3.030355 1.088492 1.880101 12 C 4.254982 2.574900 2.622322 1.500351 2.315277 13 H 4.548013 2.829710 2.519409 2.149614 2.576437 14 H 4.886890 3.502826 3.680056 2.152888 2.641431 15 H 4.800222 2.878948 2.785304 2.140588 3.261696 16 O 2.054593 2.389364 2.719367 2.783339 1.973793 17 O 2.415306 2.823283 3.396031 2.454500 1.171218 18 H 4.218133 2.831674 2.739470 3.890132 4.949187 19 O 2.638051 1.428158 2.062267 2.332282 3.302215 20 O 3.372354 2.327285 2.431184 3.590774 4.466354 11 12 13 14 15 11 H 0.000000 12 C 2.199440 0.000000 13 H 3.087636 1.090391 0.000000 14 H 2.498060 1.088486 1.768385 0.000000 15 H 2.628682 1.095191 1.764184 1.763378 0.000000 16 O 3.460228 3.757228 3.573642 4.372869 4.564760 17 O 2.898032 3.409595 3.441885 3.700353 4.377878 18 H 4.137610 4.427057 4.751129 5.401219 3.952173 19 O 2.426980 3.338861 3.860838 4.206060 3.239730 20 O 3.842662 4.408049 4.707386 5.386845 4.164483 16 17 18 19 20 16 O 0.000000 17 O 1.388097 0.000000 18 H 5.010942 5.636866 0.000000 19 O 3.654426 4.005602 1.866037 0.000000 20 O 4.306263 5.008827 0.962232 1.427258 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 1.493499 1.765269 0.429718 2 1 0 2.421791 1.355563 0.041795 3 1 0 1.458631 2.832437 0.217337 4 1 0 1.479035 1.621719 1.510237 5 6 0 0.311427 1.080226 -0.216780 6 1 0 0.325026 1.207202 -1.303065 7 6 0 0.193895 -0.436262 0.090469 8 1 0 0.341677 -0.587286 1.163283 9 6 0 -1.139484 -0.990692 -0.340088 10 1 0 -1.837430 0.159987 -0.434560 11 1 0 -1.137656 -1.305366 -1.382102 12 6 0 -1.855157 -1.907197 0.608006 13 1 0 -1.993151 -1.436332 1.581759 14 1 0 -2.831108 -2.197380 0.223150 15 1 0 -1.272076 -2.821549 0.761047 16 8 0 -0.852007 1.701098 0.306908 17 8 0 -1.939138 1.326225 -0.470541 18 1 0 2.563727 -1.965074 0.345428 19 8 0 1.165856 -1.199629 -0.625211 20 8 0 2.432345 -1.069193 0.019812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7779888 1.4609143 0.8886210 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 510.1030047013 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 = 510.0914119888 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 -0.000328 0.000538 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 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) = -497.816695383 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0057 = 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 -0.000001901 -0.000001509 0.000000029 2 1 -0.000001042 0.000004106 0.000002042 3 1 -0.000000572 -0.000000550 -0.000000465 4 1 -0.000000705 -0.000000044 -0.000000454 5 6 -0.000009935 0.000000443 0.000000982 6 1 0.000001527 0.000000714 0.000000367 7 6 0.000006990 -0.000011613 -0.000004015 8 1 0.000002098 0.000000663 -0.000002870 9 6 -0.000005416 0.000004724 -0.000007548 10 1 0.000001977 -0.000012422 0.000006478 11 1 0.000005315 -0.000005572 0.000000573 12 6 0.000000227 -0.000000128 -0.000000455 13 1 0.000001372 -0.000001622 -0.000001299 14 1 0.000001125 -0.000000401 0.000000090 15 1 -0.000000258 -0.000000481 -0.000001452 16 8 -0.000009686 -0.000006522 -0.000010382 17 8 0.000014641 0.000016575 0.000010117 18 1 0.000004734 0.000002492 0.000004609 19 8 -0.000091305 0.000016368 -0.000030597 20 8 0.000080812 -0.000005219 0.000034250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091305 RMS 0.000017739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092927 RMS 0.000011116 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22263 0.00083 0.00185 0.00236 0.00627 Eigenvalues --- 0.00771 0.00965 0.02312 0.03021 0.03519 Eigenvalues --- 0.04146 0.04386 0.04465 0.05523 0.05590 Eigenvalues --- 0.05649 0.06136 0.06978 0.07171 0.09925 Eigenvalues --- 0.11733 0.11847 0.12544 0.13108 0.13919 Eigenvalues --- 0.14612 0.14822 0.15973 0.17156 0.17348 Eigenvalues --- 0.18652 0.21193 0.23330 0.25047 0.25585 Eigenvalues --- 0.27297 0.28514 0.29745 0.30185 0.30965 Eigenvalues --- 0.31687 0.32693 0.32977 0.33077 0.33162 Eigenvalues --- 0.33457 0.33521 0.33698 0.34360 0.40116 Eigenvalues --- 0.46947 0.48790 0.63249 1.24324 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A28 A14 1 -0.92940 0.15925 0.11557 0.09852 0.09789 D21 A18 D25 A9 A8 1 -0.08937 -0.07228 0.06137 -0.06125 -0.06113 RFO step: Lambda0=1.457841292D-09 Lambda=-4.82500110D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044645 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R2 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06000 R4 2.85626 0.00000 0.00000 -0.00001 -0.00001 2.85625 R5 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R6 2.93240 0.00000 0.00000 -0.00003 -0.00003 2.93237 R7 2.68135 -0.00001 0.00000 -0.00003 -0.00003 2.68132 R8 2.06627 0.00000 0.00000 -0.00001 -0.00001 2.06626 R9 2.84758 0.00000 0.00000 0.00000 0.00000 2.84758 R10 2.69883 -0.00002 0.00000 -0.00007 -0.00007 2.69876 R11 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R12 2.83525 0.00000 0.00000 -0.00001 -0.00001 2.83524 R13 2.21328 0.00001 0.00000 -0.00010 -0.00010 2.21319 R14 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R15 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R16 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R17 2.62312 -0.00002 0.00000 -0.00006 -0.00006 2.62307 R18 1.81835 0.00000 0.00000 0.00001 0.00001 1.81836 R19 2.69713 0.00009 0.00000 0.00036 0.00036 2.69749 A1 1.90436 0.00000 0.00000 -0.00002 -0.00002 1.90434 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.92264 0.00000 0.00000 0.00003 0.00003 1.92266 A4 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A5 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A6 1.93254 0.00000 0.00000 -0.00001 -0.00001 1.93253 A7 1.94171 0.00000 0.00000 -0.00002 -0.00002 1.94168 A8 2.00146 0.00001 0.00000 -0.00002 -0.00002 2.00144 A9 1.85988 -0.00001 0.00000 0.00000 0.00000 1.85988 A10 1.88708 0.00000 0.00000 0.00001 0.00001 1.88709 A11 1.90281 0.00000 0.00000 0.00002 0.00002 1.90283 A12 1.86758 0.00000 0.00000 0.00001 0.00001 1.86759 A13 1.89548 0.00000 0.00000 0.00000 0.00000 1.89549 A14 1.94982 0.00000 0.00000 -0.00004 -0.00004 1.94979 A15 1.95152 0.00000 0.00000 -0.00001 -0.00001 1.95151 A16 1.92742 0.00000 0.00000 0.00002 0.00002 1.92745 A17 1.90272 0.00000 0.00000 0.00002 0.00002 1.90275 A18 1.83626 0.00000 0.00000 0.00001 0.00001 1.83627 A19 1.95887 0.00000 0.00000 -0.00002 -0.00002 1.95886 A20 2.05588 0.00000 0.00000 0.00003 0.00003 2.05591 A21 2.01433 0.00000 0.00000 -0.00001 -0.00001 2.01432 A22 1.94003 0.00000 0.00000 0.00001 0.00001 1.94004 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.92233 0.00000 0.00000 0.00000 0.00000 1.92233 A25 1.89378 0.00000 0.00000 0.00000 0.00000 1.89379 A26 1.87875 0.00000 0.00000 0.00001 0.00001 1.87877 A27 1.87989 0.00000 0.00000 -0.00002 -0.00002 1.87986 A28 1.89366 0.00000 0.00000 0.00001 0.00001 1.89367 A29 1.75554 -0.00001 0.00000 0.00003 0.00003 1.75557 A30 1.90560 0.00002 0.00000 0.00003 0.00003 1.90564 A31 1.76094 0.00001 0.00000 -0.00003 -0.00003 1.76092 D1 -1.03533 0.00000 0.00000 -0.00027 -0.00027 -1.03559 D2 1.11299 0.00000 0.00000 -0.00029 -0.00029 1.11270 D3 -3.10739 0.00000 0.00000 -0.00028 -0.00028 -3.10768 D4 1.06040 0.00000 0.00000 -0.00028 -0.00028 1.06012 D5 -3.07447 0.00000 0.00000 -0.00030 -0.00030 -3.07477 D6 -1.01167 0.00000 0.00000 -0.00029 -0.00029 -1.01196 D7 -3.12789 0.00000 0.00000 -0.00028 -0.00028 -3.12817 D8 -0.97958 0.00000 0.00000 -0.00030 -0.00030 -0.97988 D9 1.08323 0.00000 0.00000 -0.00029 -0.00029 1.08294 D10 0.80656 0.00000 0.00000 0.00027 0.00027 0.80683 D11 2.93663 0.00000 0.00000 0.00027 0.00027 2.93690 D12 -1.29370 0.00000 0.00000 0.00024 0.00024 -1.29346 D13 2.98394 0.00000 0.00000 0.00023 0.00023 2.98417 D14 -1.16918 0.00000 0.00000 0.00023 0.00023 -1.16894 D15 0.88367 0.00000 0.00000 0.00021 0.00021 0.88388 D16 -1.25189 0.00000 0.00000 0.00026 0.00026 -1.25163 D17 0.87818 0.00001 0.00000 0.00027 0.00027 0.87845 D18 2.93103 0.00000 0.00000 0.00024 0.00024 2.93127 D19 2.90669 0.00000 0.00000 0.00002 0.00002 2.90671 D20 0.80935 0.00001 0.00000 0.00003 0.00003 0.80939 D21 -1.22763 0.00001 0.00000 0.00001 0.00001 -1.22762 D22 1.51592 0.00000 0.00000 -0.00031 -0.00031 1.51560 D23 -2.36407 0.00000 0.00000 -0.00032 -0.00032 -2.36438 D24 -2.65567 0.00000 0.00000 -0.00032 -0.00032 -2.65599 D25 -0.25247 0.00000 0.00000 -0.00032 -0.00032 -0.25279 D26 -0.60500 0.00000 0.00000 -0.00028 -0.00028 -0.60528 D27 1.79820 0.00000 0.00000 -0.00028 -0.00028 1.79792 D28 1.35338 0.00001 0.00000 0.00047 0.00047 1.35385 D29 -0.74265 0.00000 0.00000 0.00046 0.00046 -0.74219 D30 -2.80999 0.00000 0.00000 0.00042 0.00042 -2.80957 D31 0.96416 0.00000 0.00000 -0.00046 -0.00046 0.96370 D32 3.08019 0.00000 0.00000 -0.00045 -0.00045 3.07974 D33 -1.11657 0.00000 0.00000 -0.00048 -0.00048 -1.11705 D34 -2.93863 0.00000 0.00000 -0.00046 -0.00046 -2.93910 D35 -0.82261 0.00000 0.00000 -0.00045 -0.00045 -0.82306 D36 1.26382 0.00000 0.00000 -0.00048 -0.00048 1.26334 D37 0.93459 0.00001 0.00000 -0.00007 -0.00007 0.93453 D38 1.96814 -0.00001 0.00000 -0.00073 -0.00073 1.96741 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001716 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.339608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5518 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4189 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5069 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4282 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5004 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1712 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3881 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4273 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.1119 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3991 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.159 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7857 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6207 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7264 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2516 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.6751 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.5631 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1219 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0232 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.0042 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6033 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.7167 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.8139 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4333 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.0181 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.2102 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.2352 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.7933 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.4129 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1553 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5377 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.1415 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.5059 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6447 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7096 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.4987 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.5851 -DE/DX = 0.0 ! ! A30 A(7,19,20) 109.1831 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.8947 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.3199 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 63.7694 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -178.0405 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.7565 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -176.1542 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -57.9641 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.2149 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -56.1256 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 62.0645 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 46.2126 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 168.2565 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -74.1238 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 170.9671 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -66.989 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 50.6307 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -71.728 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 50.3159 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 167.9356 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 166.5408 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.3726 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.3382 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) 86.8556 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -135.4511 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -152.1585 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -14.4653 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -34.664 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 103.0293 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 77.5431 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -42.5506 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -161.0007 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 55.2423 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 176.4817 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -63.9749 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -168.3713 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -47.1319 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 72.4115 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.5483 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 112.7662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515014 1.744234 0.425386 2 1 0 2.435384 1.329874 0.023771 3 1 0 1.487871 2.813731 0.223869 4 1 0 1.510419 1.590118 1.504536 5 6 0 0.319983 1.076533 -0.215407 6 1 0 0.323498 1.214142 -1.300476 7 6 0 0.191547 -0.441781 0.078152 8 1 0 0.349032 -0.604787 1.147826 9 6 0 -1.151323 -0.979629 -0.343858 10 1 0 -1.839481 0.178299 -0.419723 11 1 0 -1.163226 -1.283961 -1.388873 12 6 0 -1.865619 -1.898869 0.602626 13 1 0 -1.989125 -1.436431 1.582346 14 1 0 -2.848165 -2.176235 0.225169 15 1 0 -1.289510 -2.820017 0.740576 16 8 0 -0.832135 1.702855 0.326492 17 8 0 -1.930708 1.345723 -0.443187 18 1 0 2.549576 -1.994775 0.293287 19 8 0 1.148893 -1.206921 -0.655116 20 8 0 2.423161 -1.094539 -0.022126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086310 0.000000 3 H 1.088655 1.771906 0.000000 4 H 1.090109 1.765206 1.771397 0.000000 5 C 1.511469 2.143900 2.138873 2.153860 0.000000 6 H 2.163170 2.495412 2.497613 3.068914 1.093765 7 C 2.578914 2.859462 3.507142 2.811158 1.551757 8 H 2.720171 3.059293 3.719800 2.508718 2.164737 9 C 3.888511 4.281755 4.655882 4.135823 2.531610 10 H 3.797235 4.449414 4.293132 4.113130 2.347734 11 H 4.431080 4.666657 5.140071 4.876528 3.024710 12 C 4.973157 5.409111 5.796374 4.938027 3.781409 13 H 4.871773 5.445905 5.656751 4.627404 3.857316 14 H 5.869198 6.344229 6.610670 5.900800 4.561991 15 H 5.366291 5.622299 6.302376 5.279444 4.322901 16 O 2.349595 3.302640 2.574296 2.624511 1.418911 17 O 3.575783 4.391020 3.779774 3.961655 2.278147 18 H 3.881746 3.337510 4.924811 3.924083 3.829202 19 O 3.163992 2.924257 4.129547 3.552214 2.468725 20 O 3.013906 2.424879 4.026147 3.220431 3.028906 6 7 8 9 10 6 H 0.000000 7 C 2.158728 0.000000 8 H 3.050137 1.093425 0.000000 9 C 2.811201 1.506875 2.148650 0.000000 10 H 2.554834 2.181158 2.803574 1.349116 0.000000 11 H 2.908382 2.167219 3.030355 1.088492 1.880101 12 C 4.254982 2.574900 2.622322 1.500351 2.315277 13 H 4.548013 2.829710 2.519409 2.149614 2.576437 14 H 4.886890 3.502826 3.680056 2.152888 2.641431 15 H 4.800222 2.878948 2.785304 2.140588 3.261696 16 O 2.054593 2.389364 2.719367 2.783339 1.973793 17 O 2.415306 2.823283 3.396031 2.454500 1.171218 18 H 4.218133 2.831674 2.739470 3.890132 4.949187 19 O 2.638051 1.428158 2.062267 2.332282 3.302215 20 O 3.372354 2.327285 2.431184 3.590774 4.466354 11 12 13 14 15 11 H 0.000000 12 C 2.199440 0.000000 13 H 3.087636 1.090391 0.000000 14 H 2.498060 1.088486 1.768385 0.000000 15 H 2.628682 1.095191 1.764184 1.763378 0.000000 16 O 3.460228 3.757228 3.573642 4.372869 4.564760 17 O 2.898032 3.409595 3.441885 3.700353 4.377878 18 H 4.137610 4.427057 4.751129 5.401219 3.952173 19 O 2.426980 3.338861 3.860838 4.206060 3.239730 20 O 3.842662 4.408049 4.707386 5.386845 4.164483 16 17 18 19 20 16 O 0.000000 17 O 1.388097 0.000000 18 H 5.010942 5.636866 0.000000 19 O 3.654426 4.005602 1.866037 0.000000 20 O 4.306263 5.008827 0.962232 1.427258 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 1.493499 1.765269 0.429718 2 1 0 2.421791 1.355563 0.041795 3 1 0 1.458631 2.832437 0.217337 4 1 0 1.479035 1.621719 1.510237 5 6 0 0.311427 1.080226 -0.216780 6 1 0 0.325026 1.207202 -1.303065 7 6 0 0.193895 -0.436262 0.090469 8 1 0 0.341677 -0.587286 1.163283 9 6 0 -1.139484 -0.990692 -0.340088 10 1 0 -1.837430 0.159987 -0.434560 11 1 0 -1.137656 -1.305366 -1.382102 12 6 0 -1.855157 -1.907197 0.608006 13 1 0 -1.993151 -1.436332 1.581759 14 1 0 -2.831108 -2.197380 0.223150 15 1 0 -1.272076 -2.821549 0.761047 16 8 0 -0.852007 1.701098 0.306908 17 8 0 -1.939138 1.326225 -0.470541 18 1 0 2.563727 -1.965074 0.345428 19 8 0 1.165856 -1.199629 -0.625211 20 8 0 2.432345 -1.069193 0.019812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7779888 1.4609143 0.8886210 ********************************************************************** 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 -- -19.32961 -19.32368 -19.32215 -19.31179 -10.35778 Alpha occ. eigenvalues -- -10.34950 -10.32068 -10.29607 -10.27996 -1.25289 Alpha occ. eigenvalues -- -1.24837 -1.03908 -0.99866 -0.90784 -0.85054 Alpha occ. eigenvalues -- -0.79603 -0.71288 -0.70553 -0.65278 -0.62814 Alpha occ. eigenvalues -- -0.58772 -0.58323 -0.55795 -0.54720 -0.53488 Alpha occ. eigenvalues -- -0.51160 -0.49923 -0.48673 -0.47750 -0.46419 Alpha occ. eigenvalues -- -0.44960 -0.44376 -0.42935 -0.40343 -0.36763 Alpha occ. eigenvalues -- -0.35350 -0.31168 Alpha virt. eigenvalues -- 0.02478 0.03411 0.03957 0.04109 0.05325 Alpha virt. eigenvalues -- 0.05576 0.05660 0.06293 0.07328 0.07786 Alpha virt. eigenvalues -- 0.07948 0.09233 0.10062 0.10340 0.10946 Alpha virt. eigenvalues -- 0.11466 0.12257 0.12358 0.12825 0.12988 Alpha virt. eigenvalues -- 0.13621 0.14035 0.14194 0.14688 0.15388 Alpha virt. eigenvalues -- 0.15533 0.16220 0.16352 0.17471 0.17826 Alpha virt. eigenvalues -- 0.18113 0.18806 0.19612 0.20077 0.20563 Alpha virt. eigenvalues -- 0.21527 0.21686 0.21986 0.22963 0.23647 Alpha virt. eigenvalues -- 0.23956 0.24241 0.24511 0.24835 0.25524 Alpha virt. eigenvalues -- 0.25883 0.26320 0.26829 0.27777 0.27787 Alpha virt. eigenvalues -- 0.28155 0.28993 0.29460 0.29529 0.30689 Alpha virt. eigenvalues -- 0.31494 0.32026 0.32423 0.32828 0.33343 Alpha virt. eigenvalues -- 0.34247 0.34835 0.35163 0.35320 0.35831 Alpha virt. eigenvalues -- 0.36218 0.37068 0.37545 0.37763 0.38009 Alpha virt. eigenvalues -- 0.38041 0.39243 0.39441 0.39768 0.40455 Alpha virt. eigenvalues -- 0.41056 0.41187 0.41858 0.41986 0.42561 Alpha virt. eigenvalues -- 0.42912 0.43186 0.43679 0.44682 0.44938 Alpha virt. eigenvalues -- 0.45186 0.45793 0.45996 0.46310 0.47295 Alpha virt. eigenvalues -- 0.47634 0.48625 0.48916 0.49149 0.50678 Alpha virt. eigenvalues -- 0.51134 0.51333 0.51985 0.52449 0.52997 Alpha virt. eigenvalues -- 0.53377 0.53823 0.54625 0.55331 0.55702 Alpha virt. eigenvalues -- 0.56056 0.56731 0.57673 0.58755 0.58810 Alpha virt. eigenvalues -- 0.59363 0.59818 0.60108 0.61025 0.61455 Alpha virt. eigenvalues -- 0.61545 0.62970 0.63417 0.64401 0.65336 Alpha virt. eigenvalues -- 0.65794 0.66492 0.67183 0.68062 0.70117 Alpha virt. eigenvalues -- 0.70400 0.70740 0.71630 0.72603 0.73397 Alpha virt. eigenvalues -- 0.73757 0.74834 0.75849 0.76443 0.77184 Alpha virt. eigenvalues -- 0.77348 0.78844 0.79240 0.79912 0.80555 Alpha virt. eigenvalues -- 0.80857 0.82193 0.82627 0.83068 0.83572 Alpha virt. eigenvalues -- 0.84711 0.84919 0.85120 0.85594 0.86100 Alpha virt. eigenvalues -- 0.86735 0.87645 0.88078 0.88602 0.89602 Alpha virt. eigenvalues -- 0.89985 0.90188 0.91742 0.91930 0.92740 Alpha virt. eigenvalues -- 0.93278 0.93908 0.94142 0.95363 0.96211 Alpha virt. eigenvalues -- 0.96613 0.96948 0.97380 0.97808 0.98878 Alpha virt. eigenvalues -- 0.99347 0.99994 1.00155 1.01311 1.01841 Alpha virt. eigenvalues -- 1.02558 1.03230 1.03884 1.04144 1.05310 Alpha virt. eigenvalues -- 1.06345 1.06886 1.07170 1.07740 1.08001 Alpha virt. eigenvalues -- 1.09081 1.10412 1.11272 1.12164 1.12325 Alpha virt. eigenvalues -- 1.12919 1.13662 1.14183 1.14527 1.15705 Alpha virt. eigenvalues -- 1.15922 1.16565 1.17123 1.18184 1.19267 Alpha virt. eigenvalues -- 1.20054 1.20325 1.21188 1.21944 1.22341 Alpha virt. eigenvalues -- 1.22667 1.23618 1.24934 1.25085 1.25731 Alpha virt. eigenvalues -- 1.27022 1.27774 1.28675 1.29570 1.30337 Alpha virt. eigenvalues -- 1.31281 1.32487 1.32936 1.33788 1.34783 Alpha virt. eigenvalues -- 1.35590 1.35909 1.37341 1.38609 1.39317 Alpha virt. eigenvalues -- 1.39511 1.40179 1.41280 1.41911 1.42490 Alpha virt. eigenvalues -- 1.43824 1.44617 1.46191 1.46875 1.47740 Alpha virt. eigenvalues -- 1.48233 1.48961 1.49345 1.49888 1.51033 Alpha virt. eigenvalues -- 1.52068 1.52899 1.53746 1.54362 1.55025 Alpha virt. eigenvalues -- 1.56172 1.56635 1.57070 1.57353 1.57630 Alpha virt. eigenvalues -- 1.57980 1.59051 1.60036 1.60291 1.61384 Alpha virt. eigenvalues -- 1.62146 1.62637 1.62944 1.63637 1.64055 Alpha virt. eigenvalues -- 1.65411 1.66365 1.66735 1.67892 1.69089 Alpha virt. eigenvalues -- 1.70314 1.70610 1.71578 1.71707 1.73021 Alpha virt. eigenvalues -- 1.73870 1.74340 1.74935 1.75749 1.76484 Alpha virt. eigenvalues -- 1.76866 1.77358 1.79629 1.81603 1.81844 Alpha virt. eigenvalues -- 1.82780 1.82886 1.84345 1.84951 1.86011 Alpha virt. eigenvalues -- 1.86332 1.87130 1.88502 1.89226 1.90138 Alpha virt. eigenvalues -- 1.91381 1.92199 1.92438 1.94140 1.94965 Alpha virt. eigenvalues -- 1.95776 1.96740 1.98267 1.99414 1.99964 Alpha virt. eigenvalues -- 2.01755 2.02648 2.03538 2.05903 2.07452 Alpha virt. eigenvalues -- 2.08955 2.09501 2.10765 2.11080 2.11232 Alpha virt. eigenvalues -- 2.12188 2.13165 2.13603 2.15433 2.15961 Alpha virt. eigenvalues -- 2.16568 2.18873 2.20173 2.20544 2.21712 Alpha virt. eigenvalues -- 2.23077 2.23711 2.24407 2.25126 2.26557 Alpha virt. eigenvalues -- 2.26944 2.28642 2.32324 2.32937 2.33430 Alpha virt. eigenvalues -- 2.34669 2.35154 2.37337 2.38452 2.39473 Alpha virt. eigenvalues -- 2.40208 2.41510 2.43106 2.45830 2.46587 Alpha virt. eigenvalues -- 2.47339 2.50449 2.51083 2.51486 2.52186 Alpha virt. eigenvalues -- 2.52597 2.57633 2.58534 2.59597 2.59983 Alpha virt. eigenvalues -- 2.61642 2.62233 2.63653 2.68318 2.69682 Alpha virt. eigenvalues -- 2.71033 2.72520 2.73338 2.76314 2.77308 Alpha virt. eigenvalues -- 2.79459 2.79840 2.83687 2.83897 2.85724 Alpha virt. eigenvalues -- 2.87763 2.88372 2.90877 2.91788 2.92218 Alpha virt. eigenvalues -- 2.95763 2.96703 2.97883 2.99595 3.00545 Alpha virt. eigenvalues -- 3.04560 3.06359 3.07832 3.09335 3.13838 Alpha virt. eigenvalues -- 3.14740 3.16695 3.18325 3.20527 3.21391 Alpha virt. eigenvalues -- 3.23514 3.23831 3.25350 3.27044 3.27999 Alpha virt. eigenvalues -- 3.30200 3.31763 3.33688 3.34160 3.36548 Alpha virt. eigenvalues -- 3.37491 3.39440 3.40393 3.41713 3.42655 Alpha virt. eigenvalues -- 3.44095 3.45324 3.47766 3.48460 3.49213 Alpha virt. eigenvalues -- 3.49952 3.51084 3.52020 3.53934 3.55581 Alpha virt. eigenvalues -- 3.56705 3.58361 3.58849 3.59194 3.60966 Alpha virt. eigenvalues -- 3.62985 3.65066 3.65445 3.66956 3.67957 Alpha virt. eigenvalues -- 3.69240 3.70718 3.72203 3.72953 3.74367 Alpha virt. eigenvalues -- 3.75808 3.76828 3.77732 3.79627 3.80142 Alpha virt. eigenvalues -- 3.81892 3.84839 3.85056 3.86614 3.87404 Alpha virt. eigenvalues -- 3.89959 3.91457 3.92903 3.94136 3.95008 Alpha virt. eigenvalues -- 3.96504 3.97883 3.98889 4.01257 4.02359 Alpha virt. eigenvalues -- 4.04503 4.04923 4.06445 4.06802 4.08041 Alpha virt. eigenvalues -- 4.09356 4.10502 4.12263 4.13189 4.13913 Alpha virt. eigenvalues -- 4.15036 4.17175 4.17540 4.18705 4.20081 Alpha virt. eigenvalues -- 4.20942 4.23706 4.24242 4.27404 4.27730 Alpha virt. eigenvalues -- 4.28538 4.29569 4.30355 4.32294 4.32650 Alpha virt. eigenvalues -- 4.35354 4.35941 4.38550 4.40950 4.42226 Alpha virt. eigenvalues -- 4.42586 4.44370 4.44935 4.46876 4.48228 Alpha virt. eigenvalues -- 4.51587 4.52686 4.54470 4.56275 4.57136 Alpha virt. eigenvalues -- 4.57357 4.59614 4.59964 4.60929 4.62431 Alpha virt. eigenvalues -- 4.64057 4.66422 4.68230 4.69719 4.70481 Alpha virt. eigenvalues -- 4.71886 4.75121 4.77458 4.78184 4.80105 Alpha virt. eigenvalues -- 4.83433 4.84920 4.86435 4.87210 4.88287 Alpha virt. eigenvalues -- 4.91191 4.91651 4.94783 4.96271 4.97360 Alpha virt. eigenvalues -- 4.99641 5.00352 5.01510 5.03259 5.04299 Alpha virt. eigenvalues -- 5.05721 5.06644 5.08988 5.09907 5.11055 Alpha virt. eigenvalues -- 5.11446 5.12309 5.14545 5.15918 5.19750 Alpha virt. eigenvalues -- 5.20859 5.21301 5.23180 5.26713 5.27330 Alpha virt. eigenvalues -- 5.28283 5.29730 5.31489 5.32770 5.34129 Alpha virt. eigenvalues -- 5.37315 5.41120 5.42292 5.45345 5.46867 Alpha virt. eigenvalues -- 5.47917 5.50753 5.55640 5.56300 5.58289 Alpha virt. eigenvalues -- 5.62177 5.63186 5.67204 5.68355 5.68939 Alpha virt. eigenvalues -- 5.75471 5.77176 5.82218 5.83207 5.85211 Alpha virt. eigenvalues -- 5.90589 5.92335 5.95242 5.95906 5.97397 Alpha virt. eigenvalues -- 6.00983 6.04133 6.07504 6.13740 6.18346 Alpha virt. eigenvalues -- 6.23109 6.24619 6.29263 6.33643 6.33898 Alpha virt. eigenvalues -- 6.36840 6.43170 6.43923 6.45968 6.48410 Alpha virt. eigenvalues -- 6.53356 6.55022 6.55568 6.57032 6.59841 Alpha virt. eigenvalues -- 6.62297 6.63345 6.66567 6.69033 6.71230 Alpha virt. eigenvalues -- 6.73944 6.75053 6.79519 6.82366 6.86800 Alpha virt. eigenvalues -- 6.90445 6.92014 6.96185 6.97937 7.00573 Alpha virt. eigenvalues -- 7.03263 7.03516 7.06236 7.08831 7.10010 Alpha virt. eigenvalues -- 7.12310 7.13533 7.17326 7.18602 7.23258 Alpha virt. eigenvalues -- 7.26365 7.32861 7.36695 7.43807 7.46969 Alpha virt. eigenvalues -- 7.52767 7.59810 7.63618 7.70047 7.82648 Alpha virt. eigenvalues -- 7.85523 7.95816 8.05485 8.21530 8.35944 Alpha virt. eigenvalues -- 8.46465 14.37764 14.71736 15.23875 15.69263 Alpha virt. eigenvalues -- 17.10292 17.71900 17.99965 18.65305 18.95087 Beta occ. eigenvalues -- -19.32888 -19.32340 -19.32046 -19.30103 -10.35793 Beta occ. eigenvalues -- -10.34920 -10.31316 -10.29617 -10.27997 -1.24936 Beta occ. eigenvalues -- -1.23747 -1.03632 -0.98115 -0.89530 -0.84513 Beta occ. eigenvalues -- -0.79366 -0.70639 -0.69443 -0.64624 -0.62064 Beta occ. eigenvalues -- -0.58027 -0.57533 -0.55318 -0.53667 -0.52573 Beta occ. eigenvalues -- -0.49780 -0.49483 -0.48423 -0.47424 -0.45829 Beta occ. eigenvalues -- -0.44507 -0.43344 -0.41558 -0.39614 -0.36337 Beta occ. eigenvalues -- -0.33561 Beta virt. eigenvalues -- -0.05149 0.02598 0.03479 0.04022 0.04139 Beta virt. eigenvalues -- 0.05449 0.05625 0.05756 0.06364 0.07396 Beta virt. eigenvalues -- 0.07845 0.08078 0.09573 0.10134 0.10429 Beta virt. eigenvalues -- 0.11031 0.11589 0.12318 0.12464 0.12965 Beta virt. eigenvalues -- 0.13195 0.13835 0.14129 0.14287 0.14793 Beta virt. eigenvalues -- 0.15516 0.15638 0.16355 0.16434 0.17707 Beta virt. eigenvalues -- 0.17878 0.18243 0.19001 0.19784 0.20177 Beta virt. eigenvalues -- 0.20680 0.21676 0.21939 0.22194 0.23097 Beta virt. eigenvalues -- 0.23775 0.24220 0.24350 0.24594 0.24970 Beta virt. eigenvalues -- 0.25647 0.26037 0.26477 0.27030 0.27865 Beta virt. eigenvalues -- 0.28204 0.28302 0.29082 0.29592 0.29641 Beta virt. eigenvalues -- 0.30977 0.31580 0.32128 0.32497 0.32937 Beta virt. eigenvalues -- 0.33422 0.34334 0.34931 0.35258 0.35467 Beta virt. eigenvalues -- 0.35926 0.36374 0.37183 0.37681 0.37902 Beta virt. eigenvalues -- 0.38139 0.38210 0.39384 0.39532 0.39866 Beta virt. eigenvalues -- 0.40530 0.41289 0.41608 0.42077 0.42303 Beta virt. eigenvalues -- 0.42831 0.43015 0.43285 0.43715 0.44852 Beta virt. eigenvalues -- 0.44987 0.45260 0.46056 0.46081 0.46613 Beta virt. eigenvalues -- 0.47372 0.47843 0.48805 0.49019 0.49250 Beta virt. eigenvalues -- 0.50791 0.51205 0.51442 0.52146 0.52610 Beta virt. eigenvalues -- 0.53162 0.53445 0.53940 0.54740 0.55474 Beta virt. eigenvalues -- 0.55978 0.56142 0.56896 0.57725 0.58895 Beta virt. eigenvalues -- 0.59220 0.59510 0.59924 0.60143 0.61084 Beta virt. eigenvalues -- 0.61590 0.61666 0.63037 0.63595 0.64541 Beta virt. eigenvalues -- 0.65498 0.65878 0.66620 0.67280 0.68190 Beta virt. eigenvalues -- 0.70232 0.70456 0.70872 0.71762 0.72728 Beta virt. eigenvalues -- 0.73483 0.73852 0.74893 0.75949 0.76514 Beta virt. eigenvalues -- 0.77268 0.77454 0.79027 0.79384 0.80064 Beta virt. eigenvalues -- 0.80604 0.81021 0.82285 0.82748 0.83110 Beta virt. eigenvalues -- 0.83674 0.84775 0.85025 0.85220 0.85652 Beta virt. eigenvalues -- 0.86197 0.86849 0.87759 0.88143 0.88655 Beta virt. eigenvalues -- 0.89719 0.90141 0.90293 0.91866 0.92042 Beta virt. eigenvalues -- 0.92796 0.93312 0.94016 0.94312 0.95550 Beta virt. eigenvalues -- 0.96340 0.96849 0.97037 0.97445 0.97928 Beta virt. eigenvalues -- 0.98939 0.99538 1.00046 1.00244 1.01388 Beta virt. eigenvalues -- 1.01950 1.02696 1.03325 1.03966 1.04232 Beta virt. eigenvalues -- 1.05528 1.06434 1.06951 1.07306 1.07830 Beta virt. eigenvalues -- 1.08091 1.09180 1.10515 1.11332 1.12227 Beta virt. eigenvalues -- 1.12464 1.12999 1.13716 1.14242 1.14609 Beta virt. eigenvalues -- 1.15747 1.16003 1.16672 1.17176 1.18245 Beta virt. eigenvalues -- 1.19283 1.20101 1.20424 1.21257 1.22006 Beta virt. eigenvalues -- 1.22494 1.22827 1.23685 1.24997 1.25166 Beta virt. eigenvalues -- 1.25815 1.27060 1.27855 1.28716 1.29696 Beta virt. eigenvalues -- 1.30447 1.31384 1.32537 1.33046 1.33856 Beta virt. eigenvalues -- 1.34832 1.35685 1.35943 1.37400 1.38677 Beta virt. eigenvalues -- 1.39389 1.39628 1.40281 1.41337 1.42030 Beta virt. eigenvalues -- 1.42586 1.43897 1.44679 1.46332 1.47030 Beta virt. eigenvalues -- 1.47834 1.48325 1.49077 1.49430 1.50061 Beta virt. eigenvalues -- 1.51099 1.52246 1.53084 1.53836 1.54529 Beta virt. eigenvalues -- 1.55143 1.56333 1.56756 1.57203 1.57506 Beta virt. eigenvalues -- 1.57722 1.58148 1.59262 1.60139 1.60412 Beta virt. eigenvalues -- 1.61456 1.62224 1.62682 1.63107 1.63739 Beta virt. eigenvalues -- 1.64269 1.65552 1.66510 1.67066 1.68004 Beta virt. eigenvalues -- 1.69200 1.70420 1.70797 1.71714 1.71988 Beta virt. eigenvalues -- 1.73239 1.74018 1.74541 1.75146 1.75877 Beta virt. eigenvalues -- 1.76611 1.77096 1.77481 1.79831 1.81715 Beta virt. eigenvalues -- 1.81996 1.82892 1.83016 1.84456 1.85061 Beta virt. eigenvalues -- 1.86164 1.86429 1.87213 1.88708 1.89376 Beta virt. eigenvalues -- 1.90324 1.91591 1.92337 1.92763 1.94460 Beta virt. eigenvalues -- 1.95113 1.95996 1.96896 1.98513 1.99645 Beta virt. eigenvalues -- 2.00201 2.01963 2.02773 2.03725 2.06095 Beta virt. eigenvalues -- 2.07696 2.09113 2.09669 2.10941 2.11188 Beta virt. eigenvalues -- 2.11458 2.12416 2.13257 2.13765 2.15603 Beta virt. eigenvalues -- 2.16086 2.16720 2.19297 2.20362 2.20717 Beta virt. eigenvalues -- 2.21871 2.23373 2.23951 2.24651 2.25306 Beta virt. eigenvalues -- 2.26793 2.27064 2.29016 2.32469 2.33187 Beta virt. eigenvalues -- 2.33696 2.34977 2.35375 2.37481 2.38676 Beta virt. eigenvalues -- 2.39749 2.40572 2.41791 2.43258 2.45994 Beta virt. eigenvalues -- 2.46801 2.47636 2.50709 2.51274 2.51828 Beta virt. eigenvalues -- 2.52724 2.52854 2.57812 2.58743 2.59905 Beta virt. eigenvalues -- 2.60209 2.61920 2.62369 2.63905 2.68655 Beta virt. eigenvalues -- 2.69828 2.71362 2.72752 2.73531 2.76464 Beta virt. eigenvalues -- 2.77682 2.79689 2.80103 2.83822 2.84329 Beta virt. eigenvalues -- 2.85958 2.88067 2.88818 2.91135 2.91937 Beta virt. eigenvalues -- 2.92438 2.96429 2.96925 2.98113 3.00184 Beta virt. eigenvalues -- 3.00772 3.04833 3.06531 3.08114 3.09538 Beta virt. eigenvalues -- 3.14146 3.14954 3.17129 3.18543 3.20750 Beta virt. eigenvalues -- 3.21630 3.23695 3.24066 3.25732 3.27206 Beta virt. eigenvalues -- 3.28197 3.30485 3.32173 3.33786 3.34375 Beta virt. eigenvalues -- 3.36918 3.37882 3.39618 3.40710 3.42128 Beta virt. eigenvalues -- 3.42975 3.44568 3.45631 3.47953 3.48637 Beta virt. eigenvalues -- 3.49490 3.50464 3.51259 3.52222 3.54157 Beta virt. eigenvalues -- 3.55736 3.57030 3.58770 3.59134 3.59553 Beta virt. eigenvalues -- 3.61251 3.63173 3.65456 3.65920 3.67216 Beta virt. eigenvalues -- 3.68215 3.69498 3.71030 3.72381 3.73234 Beta virt. eigenvalues -- 3.74647 3.76166 3.77111 3.77977 3.80017 Beta virt. eigenvalues -- 3.80417 3.82279 3.85136 3.85273 3.86878 Beta virt. eigenvalues -- 3.88037 3.90311 3.91731 3.93111 3.94727 Beta virt. eigenvalues -- 3.95457 3.96683 3.98114 3.99130 4.01662 Beta virt. eigenvalues -- 4.02622 4.04753 4.05157 4.06600 4.07050 Beta virt. eigenvalues -- 4.08572 4.09539 4.10864 4.12440 4.13339 Beta virt. eigenvalues -- 4.14156 4.15432 4.17365 4.17892 4.19118 Beta virt. eigenvalues -- 4.20401 4.21185 4.23956 4.24645 4.27798 Beta virt. eigenvalues -- 4.27958 4.28747 4.29776 4.30938 4.32528 Beta virt. eigenvalues -- 4.32941 4.35560 4.36346 4.38857 4.40993 Beta virt. eigenvalues -- 4.42362 4.42956 4.44590 4.45271 4.47019 Beta virt. eigenvalues -- 4.48339 4.51679 4.53029 4.54944 4.56500 Beta virt. eigenvalues -- 4.57237 4.57598 4.59999 4.60282 4.61260 Beta virt. eigenvalues -- 4.62596 4.64271 4.66772 4.68423 4.69828 Beta virt. eigenvalues -- 4.70662 4.72095 4.75570 4.77700 4.78378 Beta virt. eigenvalues -- 4.80310 4.83614 4.85125 4.86573 4.87558 Beta virt. eigenvalues -- 4.88503 4.91581 4.92009 4.95033 4.96455 Beta virt. eigenvalues -- 4.97517 4.99768 5.00676 5.01895 5.03566 Beta virt. eigenvalues -- 5.04405 5.05971 5.06864 5.09108 5.10154 Beta virt. eigenvalues -- 5.11150 5.11692 5.12534 5.14876 5.16059 Beta virt. eigenvalues -- 5.19879 5.21114 5.21469 5.23393 5.26803 Beta virt. eigenvalues -- 5.27549 5.28459 5.30041 5.31798 5.33061 Beta virt. eigenvalues -- 5.34307 5.37405 5.41349 5.42574 5.45626 Beta virt. eigenvalues -- 5.47148 5.48237 5.50921 5.55766 5.56538 Beta virt. eigenvalues -- 5.58563 5.62452 5.63385 5.67638 5.68606 Beta virt. eigenvalues -- 5.69435 5.75951 5.77580 5.82549 5.83983 Beta virt. eigenvalues -- 5.85715 5.90807 5.92531 5.95451 5.96092 Beta virt. eigenvalues -- 5.97720 6.01225 6.04253 6.07731 6.14057 Beta virt. eigenvalues -- 6.18529 6.23552 6.24996 6.29412 6.34286 Beta virt. eigenvalues -- 6.34328 6.37215 6.43877 6.44378 6.46626 Beta virt. eigenvalues -- 6.48631 6.53438 6.55352 6.55930 6.57198 Beta virt. eigenvalues -- 6.60090 6.62478 6.64310 6.67084 6.69307 Beta virt. eigenvalues -- 6.72924 6.74346 6.75174 6.79620 6.82854 Beta virt. eigenvalues -- 6.86886 6.91427 6.93053 6.96575 6.98042 Beta virt. eigenvalues -- 7.00784 7.03545 7.04464 7.07671 7.09229 Beta virt. eigenvalues -- 7.10233 7.13589 7.14255 7.18212 7.19077 Beta virt. eigenvalues -- 7.25116 7.27355 7.33171 7.37506 7.44986 Beta virt. eigenvalues -- 7.47592 7.53874 7.60725 7.64717 7.70267 Beta virt. eigenvalues -- 7.82835 7.86891 7.97923 8.07077 8.21642 Beta virt. eigenvalues -- 8.36056 8.46976 14.39157 14.71911 15.24021 Beta virt. eigenvalues -- 15.69339 17.10757 17.71945 18.00040 18.65906 Beta virt. eigenvalues -- 18.95129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.408724 0.341202 0.468571 0.422994 -0.390974 -0.089204 2 H 0.341202 0.339329 -0.008913 -0.010492 -0.001596 -0.001150 3 H 0.468571 -0.008913 0.388011 -0.001856 -0.068816 -0.010719 4 H 0.422994 -0.010492 -0.001856 0.429593 -0.012173 -0.011554 5 C -0.390974 -0.001596 -0.068816 -0.012173 5.911210 0.439372 6 H -0.089204 -0.001150 -0.010719 -0.011554 0.439372 0.502570 7 C 0.012009 0.016328 -0.009576 -0.041599 -0.339065 -0.048476 8 H -0.077204 0.004516 0.001114 -0.038157 -0.121500 -0.016334 9 C -0.016173 0.005874 -0.000757 0.002604 0.150223 -0.013414 10 H 0.001296 -0.000425 0.000304 -0.001030 -0.015461 0.007565 11 H 0.004193 0.000411 0.000377 0.000753 -0.022347 -0.015562 12 C -0.008747 0.000030 -0.000845 0.001407 -0.003099 -0.001156 13 H 0.001419 0.000038 -0.000043 0.000892 0.010521 0.001069 14 H -0.000625 0.000006 -0.000048 -0.000137 -0.003387 -0.000920 15 H -0.000103 -0.000147 0.000031 0.000056 0.002843 0.000687 16 O 0.058497 -0.004782 0.011685 0.012924 -0.149204 -0.106663 17 O -0.017584 0.001269 -0.002960 -0.003988 -0.065574 0.034118 18 H -0.001992 0.003871 -0.000446 0.000156 -0.021148 -0.000886 19 O 0.030140 0.007225 0.000274 0.003782 0.148777 0.021701 20 O -0.005497 -0.037115 0.000960 0.007946 0.056484 0.003684 7 8 9 10 11 12 1 C 0.012009 -0.077204 -0.016173 0.001296 0.004193 -0.008747 2 H 0.016328 0.004516 0.005874 -0.000425 0.000411 0.000030 3 H -0.009576 0.001114 -0.000757 0.000304 0.000377 -0.000845 4 H -0.041599 -0.038157 0.002604 -0.001030 0.000753 0.001407 5 C -0.339065 -0.121500 0.150223 -0.015461 -0.022347 -0.003099 6 H -0.048476 -0.016334 -0.013414 0.007565 -0.015562 -0.001156 7 C 6.116585 0.386300 -0.253075 0.102977 -0.177279 -0.013084 8 H 0.386300 0.648942 -0.082754 0.004311 -0.006003 -0.015302 9 C -0.253075 -0.082754 6.255264 0.062500 0.484764 -0.059866 10 H 0.102977 0.004311 0.062500 0.417428 -0.059302 -0.013577 11 H -0.177279 -0.006003 0.484764 -0.059302 0.571025 -0.044063 12 C -0.013084 -0.015302 -0.059866 -0.013577 -0.044063 5.870704 13 H -0.006112 -0.016469 0.022094 -0.010712 -0.003063 0.351622 14 H -0.007263 0.003910 -0.029356 -0.001579 -0.004812 0.441290 15 H 0.004358 -0.002481 -0.021405 0.002047 -0.010293 0.391777 16 O 0.019551 0.060084 0.071820 0.007281 0.017379 -0.002581 17 O 0.113038 -0.008782 -0.271317 0.053216 -0.037704 0.005313 18 H 0.011457 0.023047 0.007295 0.000837 -0.000736 -0.001533 19 O -0.351890 -0.059097 0.051935 -0.006881 0.029465 0.009220 20 O -0.118179 -0.011248 -0.016865 -0.001294 -0.007353 0.003444 13 14 15 16 17 18 1 C 0.001419 -0.000625 -0.000103 0.058497 -0.017584 -0.001992 2 H 0.000038 0.000006 -0.000147 -0.004782 0.001269 0.003871 3 H -0.000043 -0.000048 0.000031 0.011685 -0.002960 -0.000446 4 H 0.000892 -0.000137 0.000056 0.012924 -0.003988 0.000156 5 C 0.010521 -0.003387 0.002843 -0.149204 -0.065574 -0.021148 6 H 0.001069 -0.000920 0.000687 -0.106663 0.034118 -0.000886 7 C -0.006112 -0.007263 0.004358 0.019551 0.113038 0.011457 8 H -0.016469 0.003910 -0.002481 0.060084 -0.008782 0.023047 9 C 0.022094 -0.029356 -0.021405 0.071820 -0.271317 0.007295 10 H -0.010712 -0.001579 0.002047 0.007281 0.053216 0.000837 11 H -0.003063 -0.004812 -0.010293 0.017379 -0.037704 -0.000736 12 C 0.351622 0.441290 0.391777 -0.002581 0.005313 -0.001533 13 H 0.375141 -0.007632 0.001753 -0.000914 0.001133 -0.000168 14 H -0.007632 0.377626 0.003675 0.002062 -0.000921 -0.000153 15 H 0.001753 0.003675 0.348291 -0.002948 0.000885 -0.000257 16 O -0.000914 0.002062 -0.002948 8.732136 -0.264816 0.000485 17 O 0.001133 -0.000921 0.000885 -0.264816 8.991741 -0.000010 18 H -0.000168 -0.000153 -0.000257 0.000485 -0.000010 0.705497 19 O -0.007164 0.002189 0.006311 -0.005024 0.003493 0.018029 20 O 0.000800 0.000319 -0.001738 -0.000373 -0.001338 0.120574 19 20 1 C 0.030140 -0.005497 2 H 0.007225 -0.037115 3 H 0.000274 0.000960 4 H 0.003782 0.007946 5 C 0.148777 0.056484 6 H 0.021701 0.003684 7 C -0.351890 -0.118179 8 H -0.059097 -0.011248 9 C 0.051935 -0.016865 10 H -0.006881 -0.001294 11 H 0.029465 -0.007353 12 C 0.009220 0.003444 13 H -0.007164 0.000800 14 H 0.002189 0.000319 15 H 0.006311 -0.001738 16 O -0.005024 -0.000373 17 O 0.003493 -0.001338 18 H 0.018029 0.120574 19 O 8.788135 -0.185232 20 O -0.185232 8.476819 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.027257 -0.004326 0.008113 0.000870 -0.051534 -0.001345 2 H -0.004326 -0.000023 -0.001249 0.000395 0.009021 0.000018 3 H 0.008113 -0.001249 0.003280 0.000511 -0.017131 -0.000033 4 H 0.000870 0.000395 0.000511 -0.000668 -0.005164 -0.000055 5 C -0.051534 0.009021 -0.017131 -0.005164 0.133875 -0.001317 6 H -0.001345 0.000018 -0.000033 -0.000055 -0.001317 -0.000077 7 C 0.030256 -0.004503 0.004787 0.005197 -0.059269 0.009872 8 H -0.001902 0.000306 -0.000192 -0.000221 0.005405 0.000032 9 C -0.020417 0.001170 -0.001840 -0.002797 0.054772 -0.004698 10 H 0.001245 -0.000199 0.000143 0.000210 -0.007828 -0.001367 11 H -0.001835 0.000118 -0.000117 -0.000224 0.005245 -0.001014 12 C -0.000026 -0.000110 0.000104 0.000096 0.000157 -0.000004 13 H -0.000172 0.000022 -0.000027 -0.000040 0.000064 -0.000101 14 H 0.000105 -0.000003 0.000006 0.000029 0.000582 0.000041 15 H -0.000032 -0.000005 -0.000002 -0.000011 -0.000830 -0.000015 16 O 0.007462 -0.000778 0.004197 0.000198 -0.020102 -0.003550 17 O 0.008922 -0.000245 0.000365 0.001074 -0.016059 0.006045 18 H 0.000210 -0.000026 0.000021 0.000041 -0.000172 0.000024 19 O -0.005275 0.000950 -0.000519 -0.000747 0.005122 -0.000916 20 O 0.002992 -0.000601 0.000309 0.000391 -0.004582 0.000318 7 8 9 10 11 12 1 C 0.030256 -0.001902 -0.020417 0.001245 -0.001835 -0.000026 2 H -0.004503 0.000306 0.001170 -0.000199 0.000118 -0.000110 3 H 0.004787 -0.000192 -0.001840 0.000143 -0.000117 0.000104 4 H 0.005197 -0.000221 -0.002797 0.000210 -0.000224 0.000096 5 C -0.059269 0.005405 0.054772 -0.007828 0.005245 0.000157 6 H 0.009872 0.000032 -0.004698 -0.001367 -0.001014 -0.000004 7 C 0.099877 -0.018283 -0.122949 0.012153 -0.016076 0.005445 8 H -0.018283 0.003685 0.015446 0.000994 -0.000276 0.000002 9 C -0.122949 0.015446 0.797808 -0.019612 0.035523 -0.012049 10 H 0.012153 0.000994 -0.019612 -0.097377 -0.001557 0.000245 11 H -0.016076 -0.000276 0.035523 -0.001557 -0.027329 0.007570 12 C 0.005445 0.000002 -0.012049 0.000245 0.007570 -0.001901 13 H 0.000725 -0.000303 0.002691 0.000309 -0.000167 -0.000163 14 H 0.000090 -0.000283 -0.002039 0.002574 -0.001172 0.000191 15 H 0.004048 0.000018 -0.007406 -0.000817 0.001028 0.011656 16 O -0.016856 0.001944 0.039610 -0.002165 0.001926 -0.001460 17 O 0.054952 -0.002934 -0.157505 -0.016686 -0.008978 -0.000691 18 H 0.000229 -0.000379 0.000367 0.000086 -0.000117 -0.000208 19 O -0.019820 0.006514 -0.002736 -0.002650 0.004109 0.000967 20 O 0.008071 -0.002987 -0.000970 0.000792 -0.000794 -0.000450 13 14 15 16 17 18 1 C -0.000172 0.000105 -0.000032 0.007462 0.008922 0.000210 2 H 0.000022 -0.000003 -0.000005 -0.000778 -0.000245 -0.000026 3 H -0.000027 0.000006 -0.000002 0.004197 0.000365 0.000021 4 H -0.000040 0.000029 -0.000011 0.000198 0.001074 0.000041 5 C 0.000064 0.000582 -0.000830 -0.020102 -0.016059 -0.000172 6 H -0.000101 0.000041 -0.000015 -0.003550 0.006045 0.000024 7 C 0.000725 0.000090 0.004048 -0.016856 0.054952 0.000229 8 H -0.000303 -0.000283 0.000018 0.001944 -0.002934 -0.000379 9 C 0.002691 -0.002039 -0.007406 0.039610 -0.157505 0.000367 10 H 0.000309 0.002574 -0.000817 -0.002165 -0.016686 0.000086 11 H -0.000167 -0.001172 0.001028 0.001926 -0.008978 -0.000117 12 C -0.000163 0.000191 0.011656 -0.001460 -0.000691 -0.000208 13 H 0.003833 0.000882 0.000554 -0.000361 0.000137 -0.000002 14 H 0.000882 0.001957 -0.000022 -0.000282 0.000653 0.000008 15 H 0.000554 -0.000022 0.012597 -0.000411 0.001277 -0.000045 16 O -0.000361 -0.000282 -0.000411 0.088429 -0.041259 -0.000046 17 O 0.000137 0.000653 0.001277 -0.041259 0.571933 0.000094 18 H -0.000002 0.000008 -0.000045 -0.000046 0.000094 -0.000763 19 O 0.000137 0.000032 -0.000305 0.001607 -0.002582 -0.000792 20 O -0.000038 0.000019 -0.000017 -0.000328 0.000771 0.001428 19 20 1 C -0.005275 0.002992 2 H 0.000950 -0.000601 3 H -0.000519 0.000309 4 H -0.000747 0.000391 5 C 0.005122 -0.004582 6 H -0.000916 0.000318 7 C -0.019820 0.008071 8 H 0.006514 -0.002987 9 C -0.002736 -0.000970 10 H -0.002650 0.000792 11 H 0.004109 -0.000794 12 C 0.000967 -0.000450 13 H 0.000137 -0.000038 14 H 0.000032 0.000019 15 H -0.000305 -0.000017 16 O 0.001607 -0.000328 17 O -0.002582 0.000771 18 H -0.000792 0.001428 19 O 0.040737 -0.008763 20 O -0.008763 0.016705 Mulliken charges and spin densities: 1 2 1 C -1.140942 0.000569 2 H 0.344521 -0.000069 3 H 0.233651 0.000727 4 H 0.237880 -0.000917 5 C 0.494915 0.030252 6 H 0.305275 0.001858 7 C 0.582993 -0.022055 8 H 0.323108 0.006586 9 C -0.349392 0.592367 10 H 0.450501 -0.131508 11 H 0.280149 -0.004136 12 C -0.910954 0.009370 13 H 0.285794 0.007979 14 H 0.225757 0.003367 15 H 0.276658 0.021259 16 O -0.456598 0.057775 17 O -0.529208 0.399283 18 H 0.136081 -0.000043 19 O -0.505390 0.015069 20 O -0.284800 0.012267 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.324890 0.000309 5 C 0.800190 0.032111 7 C 0.906101 -0.015469 9 C -0.069243 0.588231 12 C -0.122745 0.041975 16 O -0.456598 0.057775 17 O -0.078707 0.267775 19 O -0.505390 0.015069 20 O -0.148719 0.012225 Electronic spatial extent (au): = 1335.7942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1717 Y= -2.9844 Z= 1.0308 Tot= 3.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4710 YY= -52.9036 ZZ= -54.7941 XY= 4.1322 XZ= 2.4087 YZ= -2.6672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7481 YY= 1.8193 ZZ= -0.0712 XY= 4.1322 XZ= 2.4087 YZ= -2.6672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6359 YYY= -14.1853 ZZZ= -1.3865 XYY= 19.1519 XXY= -19.1655 XXZ= 4.8551 XZZ= 0.9849 YZZ= -0.4984 YYZ= 2.2734 XYZ= -5.9249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.8601 YYYY= -687.5805 ZZZZ= -143.1050 XXXY= -35.3159 XXXZ= 13.8135 YYYX= -42.2539 YYYZ= -10.0901 ZZZX= 1.8870 ZZZY= 2.5420 XXYY= -226.4480 XXZZ= -160.4859 YYZZ= -146.2447 XXYZ= -6.8583 YYXZ= 9.3805 ZZXY= -6.1932 N-N= 5.100914119888D+02 E-N=-2.187216937973D+03 KE= 4.949781076590D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00051 -0.57772 -0.20614 -0.19271 2 H(1) -0.00018 -0.80184 -0.28612 -0.26746 3 H(1) 0.00026 1.17530 0.41938 0.39204 4 H(1) 0.00000 -0.01687 -0.00602 -0.00563 5 C(13) -0.00197 -2.20974 -0.78849 -0.73709 6 H(1) 0.00096 4.29506 1.53258 1.43268 7 C(13) 0.01531 17.20703 6.13990 5.73965 8 H(1) 0.00071 3.17656 1.13347 1.05959 9 C(13) 0.08401 94.44885 33.70170 31.50475 10 H(1) -0.02529 -113.03746 -40.33458 -37.70524 11 H(1) -0.00559 -25.00177 -8.92125 -8.33969 12 C(13) -0.00536 -6.02575 -2.15014 -2.00997 13 H(1) 0.00427 19.07253 6.80555 6.36191 14 H(1) 0.00157 7.00338 2.49898 2.33608 15 H(1) 0.01827 81.68435 29.14701 27.24697 16 O(17) 0.02458 -14.89817 -5.31604 -4.96949 17 O(17) 0.03141 -19.03796 -6.79322 -6.35038 18 H(1) -0.00014 -0.64686 -0.23081 -0.21577 19 O(17) 0.05812 -35.23210 -12.57169 -11.75216 20 O(17) 0.00137 -0.83314 -0.29729 -0.27791 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003669 -0.001224 -0.002445 2 Atom 0.003146 -0.000891 -0.002256 3 Atom 0.002347 0.000006 -0.002353 4 Atom 0.001834 -0.001142 -0.000692 5 Atom -0.008656 0.037627 -0.028971 6 Atom 0.003862 -0.002080 -0.001783 7 Atom -0.002286 0.001273 0.001013 8 Atom 0.003215 -0.004050 0.000835 9 Atom -0.014986 0.359875 -0.344889 10 Atom -0.078958 0.196966 -0.118008 11 Atom -0.029753 -0.009427 0.039180 12 Atom -0.016312 0.024672 -0.008360 13 Atom -0.005656 -0.004463 0.010119 14 Atom 0.003735 0.003005 -0.006740 15 Atom -0.002739 0.006234 -0.003495 16 Atom -0.173652 0.316983 -0.143331 17 Atom -0.876719 1.719885 -0.843165 18 Atom 0.002543 0.000652 -0.003194 19 Atom -0.008839 -0.006412 0.015251 20 Atom 0.069409 -0.027569 -0.041840 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002644 0.002379 0.001409 2 Atom 0.001423 0.000599 0.000132 3 Atom 0.002833 0.000736 0.000553 4 Atom 0.001413 0.002877 0.001149 5 Atom -0.008241 0.002069 -0.002476 6 Atom 0.002990 -0.006255 -0.001839 7 Atom 0.001420 0.008561 -0.010542 8 Atom -0.000971 0.008882 0.000481 9 Atom -0.485261 0.015919 -0.018328 10 Atom -0.093461 0.008915 -0.012526 11 Atom -0.018688 0.004002 0.020363 12 Atom 0.000487 -0.003517 -0.019052 13 Atom 0.001188 -0.005608 -0.005580 14 Atom 0.008872 -0.003026 -0.002789 15 Atom -0.002099 -0.001405 -0.006390 16 Atom 0.075875 -0.062690 -0.176832 17 Atom -0.380580 0.070975 -0.444890 18 Atom -0.001911 0.001023 -0.001610 19 Atom -0.034168 -0.051847 0.046737 20 Atom -0.003057 -0.009474 -0.003478 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.464 -0.166 -0.155 -0.1622 -0.3816 0.9100 1 C(13) Bbb -0.0023 -0.307 -0.109 -0.102 -0.4779 0.8372 0.2659 Bcc 0.0057 0.771 0.275 0.257 0.8633 0.3918 0.3181 Baa -0.0023 -1.239 -0.442 -0.413 -0.1145 0.0220 0.9932 2 H(1) Bbb -0.0013 -0.714 -0.255 -0.238 -0.2952 0.9538 -0.0552 Bcc 0.0037 1.953 0.697 0.651 0.9485 0.2995 0.1027 Baa -0.0025 -1.325 -0.473 -0.442 -0.0654 -0.1448 0.9873 3 H(1) Bbb -0.0019 -1.006 -0.359 -0.335 -0.5643 0.8213 0.0831 Bcc 0.0044 2.330 0.831 0.777 0.8229 0.5517 0.1355 Baa -0.0026 -1.392 -0.497 -0.464 -0.4883 -0.1959 0.8504 4 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 -0.3713 0.9285 0.0007 Bcc 0.0043 2.302 0.821 0.768 0.7897 0.3154 0.5262 Baa -0.0292 -3.921 -1.399 -1.308 -0.0898 0.0258 0.9956 5 C(13) Bbb -0.0099 -1.334 -0.476 -0.445 0.9811 0.1743 0.0840 Bcc 0.0392 5.256 1.875 1.753 -0.1714 0.9843 -0.0410 Baa -0.0058 -3.107 -1.109 -1.037 0.5482 -0.0273 0.8359 6 H(1) Bbb -0.0032 -1.701 -0.607 -0.567 -0.2381 0.9530 0.1872 Bcc 0.0090 4.808 1.716 1.604 0.8018 0.3017 -0.5159 Baa -0.0141 -1.886 -0.673 -0.629 -0.5458 0.5086 0.6659 7 C(13) Bbb 0.0005 0.071 0.025 0.024 0.7645 0.6276 0.1473 Bcc 0.0135 1.815 0.648 0.605 0.3430 -0.5895 0.7313 Baa -0.0073 -3.869 -1.380 -1.290 -0.6334 -0.2994 0.7136 8 H(1) Bbb -0.0037 -1.999 -0.713 -0.667 -0.1770 0.9537 0.2430 Bcc 0.0110 5.868 2.094 1.957 0.7533 -0.0276 0.6571 Baa -0.3496 -46.912 -16.740 -15.648 0.6936 0.4601 -0.5543 9 C(13) Bbb -0.3436 -46.109 -16.453 -15.380 0.4463 0.3295 0.8320 Bcc 0.6932 93.021 33.192 31.029 -0.5654 0.8245 -0.0232 Baa -0.1205 -64.270 -22.933 -21.438 -0.3494 -0.0660 0.9346 10 H(1) Bbb -0.1058 -56.452 -20.144 -18.830 0.8897 0.2893 0.3531 Bcc 0.2263 120.722 43.077 40.269 -0.2937 0.9550 -0.0424 Baa -0.0433 -23.127 -8.252 -7.714 0.8136 0.5541 -0.1762 11 H(1) Bbb -0.0033 -1.779 -0.635 -0.594 -0.5802 0.7545 -0.3068 Bcc 0.0467 24.906 8.887 8.308 -0.0370 0.3518 0.9353 Baa -0.0197 -2.648 -0.945 -0.883 0.6660 0.2879 0.6882 12 C(13) Bbb -0.0137 -1.839 -0.656 -0.614 0.7450 -0.3042 -0.5937 Bcc 0.0334 4.488 1.601 1.497 0.0384 0.9081 -0.4171 Baa -0.0077 -4.084 -1.457 -1.362 0.8598 0.3423 0.3788 13 H(1) Bbb -0.0060 -3.219 -1.149 -1.074 -0.4252 0.8908 0.1601 Bcc 0.0137 7.303 2.606 2.436 -0.2826 -0.2988 0.9115 Baa -0.0076 -4.053 -1.446 -1.352 0.1732 0.1125 0.9784 14 H(1) Bbb -0.0055 -2.938 -1.048 -0.980 -0.6856 0.7270 0.0377 Bcc 0.0131 6.991 2.495 2.332 0.7071 0.6773 -0.2030 Baa -0.0077 -4.085 -1.458 -1.363 0.4133 0.4314 0.8019 15 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.9046 -0.0935 -0.4159 Bcc 0.0095 5.086 1.815 1.697 -0.1044 0.8973 -0.4289 Baa -0.2313 16.739 5.973 5.583 0.6213 0.1613 0.7668 16 O(17) Bbb -0.1608 11.633 4.151 3.880 0.7669 -0.3263 -0.5526 Bcc 0.3921 -28.371 -10.124 -9.464 0.1611 0.9314 -0.3265 Baa -0.9344 67.612 24.126 22.553 0.9162 0.0651 -0.3953 17 O(17) Bbb -0.9155 66.243 23.637 22.096 0.3751 0.2067 0.9036 Bcc 1.8499 -133.855 -47.763 -44.649 -0.1406 0.9762 -0.1650 Baa -0.0038 -2.026 -0.723 -0.676 -0.0569 0.3180 0.9464 18 H(1) Bbb -0.0003 -0.183 -0.065 -0.061 0.5921 0.7740 -0.2245 Bcc 0.0041 2.209 0.788 0.737 0.8039 -0.5476 0.2323 Baa -0.0504 3.650 1.302 1.218 0.7068 -0.1782 0.6846 19 O(17) Bbb -0.0404 2.924 1.043 0.975 0.4709 0.8407 -0.2673 Bcc 0.0909 -6.574 -2.346 -2.193 -0.5279 0.5113 0.6781 Baa -0.0435 3.149 1.124 1.050 0.0875 0.2283 0.9697 20 O(17) Bbb -0.0268 1.937 0.691 0.646 0.0083 0.9732 -0.2299 Bcc 0.0703 -5.086 -1.815 -1.696 0.9961 -0.0282 -0.0833 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\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,1.5150135627,1.7442337634,0.4253860045\H,2.4353836286,1. 3298743632,0.0237709178\H,1.487870558,2.8137307296,0.2238687059\H,1.51 04192843,1.5901176488,1.5045362416\C,0.3199828744,1.0765333948,-0.2154 067744\H,0.3234982614,1.214142257,-1.3004756045\C,0.1915465027,-0.4417 809163,0.078151551\H,0.3490324468,-0.6047866424,1.1478264819\C,-1.1513 232247,-0.9796294559,-0.3438582844\H,-1.839481279,0.1782987777,-0.4197 230034\H,-1.1632260435,-1.2839613345,-1.3888732657\C,-1.8656191886,-1. 8988692912,0.6026262951\H,-1.9891248834,-1.4364314966,1.58234558\H,-2. 848164626,-2.1762347327,0.225169327\H,-1.2895104713,-2.8200169147,0.74 05758343\O,-0.8321346188,1.7028554972,0.3264922823\O,-1.9307079311,1.3 457227936,-0.4431865469\H,2.5495756747,-1.99477498,0.293286569\O,1.148 8932778,-1.2069211425,-0.6551163855\O,2.423161195,-1.0945393185,-0.022 1259255\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8166954\S2=0.75846 4\S2-1=0.\S2A=0.750041\RMSD=8.913e-09\RMSF=1.774e-05\Dipole=0.454217,- 1.1822943,0.3891392\Quadrupole=-1.2054472,1.3354003,-0.1299531,3.05760 49,1.8146399,-2.017405\PG=C01 [X(C5H11O4)]\\@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 5 days 14 hours 34 minutes 4.1 seconds. File lengths (MBytes): RWF= 1342 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 16:47:36 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-rs-avtz-16ooh-15-2ts84.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.5150135627,1.7442337634,0.4253860045 H,0,2.4353836286,1.3298743632,0.0237709178 H,0,1.487870558,2.8137307296,0.2238687059 H,0,1.5104192843,1.5901176488,1.5045362416 C,0,0.3199828744,1.0765333948,-0.2154067744 H,0,0.3234982614,1.214142257,-1.3004756045 C,0,0.1915465027,-0.4417809163,0.078151551 H,0,0.3490324468,-0.6047866424,1.1478264819 C,0,-1.1513232247,-0.9796294559,-0.3438582844 H,0,-1.839481279,0.1782987777,-0.4197230034 H,0,-1.1632260435,-1.2839613345,-1.3888732657 C,0,-1.8656191886,-1.8988692912,0.6026262951 H,0,-1.9891248834,-1.4364314966,1.58234558 H,0,-2.848164626,-2.1762347327,0.225169327 H,0,-1.2895104713,-2.8200169147,0.7405758343 O,0,-0.8321346188,1.7028554972,0.3264922823 O,0,-1.9307079311,1.3457227936,-0.4431865469 H,0,2.5495756747,-1.99477498,0.293286569 O,0,1.1488932778,-1.2069211425,-0.6551163855 O,0,2.423161195,-1.0945393185,-0.0221259255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5115 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5518 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4189 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5069 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4282 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5004 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1712 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3881 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4273 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1119 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3991 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.159 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7857 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6207 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7264 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2516 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.6751 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.5631 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1219 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.0232 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.0042 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.6033 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.7167 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.8139 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4333 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.0181 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.2102 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.2352 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.7933 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.4129 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.1553 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5377 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.1415 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.5059 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6447 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.7096 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.4987 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.5851 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 109.1831 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 100.8947 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.3199 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 63.7694 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -178.0405 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.7565 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -176.1542 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -57.9641 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.2149 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -56.1256 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 62.0645 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 46.2126 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 168.2565 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -74.1238 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 170.9671 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.989 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 50.6307 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -71.728 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 50.3159 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 167.9356 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.5408 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 46.3726 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.3382 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) 86.8556 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -135.4511 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) -152.1585 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -14.4653 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -34.664 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 103.0293 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 77.5431 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -42.5506 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -161.0007 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 55.2423 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 176.4817 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -63.9749 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -168.3713 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -47.1319 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 72.4115 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 53.5483 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 112.7662 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 1.515014 1.744234 0.425386 2 1 0 2.435384 1.329874 0.023771 3 1 0 1.487871 2.813731 0.223869 4 1 0 1.510419 1.590118 1.504536 5 6 0 0.319983 1.076533 -0.215407 6 1 0 0.323498 1.214142 -1.300476 7 6 0 0.191547 -0.441781 0.078152 8 1 0 0.349032 -0.604787 1.147826 9 6 0 -1.151323 -0.979629 -0.343858 10 1 0 -1.839481 0.178299 -0.419723 11 1 0 -1.163226 -1.283961 -1.388873 12 6 0 -1.865619 -1.898869 0.602626 13 1 0 -1.989125 -1.436431 1.582346 14 1 0 -2.848165 -2.176235 0.225169 15 1 0 -1.289510 -2.820017 0.740576 16 8 0 -0.832135 1.702855 0.326492 17 8 0 -1.930708 1.345723 -0.443187 18 1 0 2.549576 -1.994775 0.293287 19 8 0 1.148893 -1.206921 -0.655116 20 8 0 2.423161 -1.094539 -0.022126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086310 0.000000 3 H 1.088655 1.771906 0.000000 4 H 1.090109 1.765206 1.771397 0.000000 5 C 1.511469 2.143900 2.138873 2.153860 0.000000 6 H 2.163170 2.495412 2.497613 3.068914 1.093765 7 C 2.578914 2.859462 3.507142 2.811158 1.551757 8 H 2.720171 3.059293 3.719800 2.508718 2.164737 9 C 3.888511 4.281755 4.655882 4.135823 2.531610 10 H 3.797235 4.449414 4.293132 4.113130 2.347734 11 H 4.431080 4.666657 5.140071 4.876528 3.024710 12 C 4.973157 5.409111 5.796374 4.938027 3.781409 13 H 4.871773 5.445905 5.656751 4.627404 3.857316 14 H 5.869198 6.344229 6.610670 5.900800 4.561991 15 H 5.366291 5.622299 6.302376 5.279444 4.322901 16 O 2.349595 3.302640 2.574296 2.624511 1.418911 17 O 3.575783 4.391020 3.779774 3.961655 2.278147 18 H 3.881746 3.337510 4.924811 3.924083 3.829202 19 O 3.163992 2.924257 4.129547 3.552214 2.468725 20 O 3.013906 2.424879 4.026147 3.220431 3.028906 6 7 8 9 10 6 H 0.000000 7 C 2.158728 0.000000 8 H 3.050137 1.093425 0.000000 9 C 2.811201 1.506875 2.148650 0.000000 10 H 2.554834 2.181158 2.803574 1.349116 0.000000 11 H 2.908382 2.167219 3.030355 1.088492 1.880101 12 C 4.254982 2.574900 2.622322 1.500351 2.315277 13 H 4.548013 2.829710 2.519409 2.149614 2.576437 14 H 4.886890 3.502826 3.680056 2.152888 2.641431 15 H 4.800222 2.878948 2.785304 2.140588 3.261696 16 O 2.054593 2.389364 2.719367 2.783339 1.973793 17 O 2.415306 2.823283 3.396031 2.454500 1.171218 18 H 4.218133 2.831674 2.739470 3.890132 4.949187 19 O 2.638051 1.428158 2.062267 2.332282 3.302215 20 O 3.372354 2.327285 2.431184 3.590774 4.466354 11 12 13 14 15 11 H 0.000000 12 C 2.199440 0.000000 13 H 3.087636 1.090391 0.000000 14 H 2.498060 1.088486 1.768385 0.000000 15 H 2.628682 1.095191 1.764184 1.763378 0.000000 16 O 3.460228 3.757228 3.573642 4.372869 4.564760 17 O 2.898032 3.409595 3.441885 3.700353 4.377878 18 H 4.137610 4.427057 4.751129 5.401219 3.952173 19 O 2.426980 3.338861 3.860838 4.206060 3.239730 20 O 3.842662 4.408049 4.707386 5.386845 4.164483 16 17 18 19 20 16 O 0.000000 17 O 1.388097 0.000000 18 H 5.010942 5.636866 0.000000 19 O 3.654426 4.005602 1.866037 0.000000 20 O 4.306263 5.008827 0.962232 1.427258 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 1.493499 1.765269 0.429718 2 1 0 2.421791 1.355563 0.041795 3 1 0 1.458631 2.832437 0.217337 4 1 0 1.479035 1.621719 1.510237 5 6 0 0.311427 1.080226 -0.216780 6 1 0 0.325026 1.207202 -1.303065 7 6 0 0.193895 -0.436262 0.090469 8 1 0 0.341677 -0.587286 1.163283 9 6 0 -1.139484 -0.990692 -0.340088 10 1 0 -1.837430 0.159987 -0.434560 11 1 0 -1.137656 -1.305366 -1.382102 12 6 0 -1.855157 -1.907197 0.608006 13 1 0 -1.993151 -1.436332 1.581759 14 1 0 -2.831108 -2.197380 0.223150 15 1 0 -1.272076 -2.821549 0.761047 16 8 0 -0.852007 1.701098 0.306908 17 8 0 -1.939138 1.326225 -0.470541 18 1 0 2.563727 -1.965074 0.345428 19 8 0 1.165856 -1.199629 -0.625211 20 8 0 2.432345 -1.069193 0.019812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7779888 1.4609143 0.8886210 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 510.1030047013 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 = 510.0914119888 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-2ts84.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 = 0.7585 S= 0.5042 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) = -497.816695383 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0057 = 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 0.80175537D+02 **** Warning!!: The largest beta MO coefficient is 0.76864277D+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= 8.41D+01 3.48D+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= 1.09D+01 3.69D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-02 1.12D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-04 1.29D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-06 1.20D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.84D-08 1.12D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.10D-10 1.22D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.49D-12 1.47D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-14 1.54D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 479 with 63 vectors. Isotropic polarizability for W= 0.000000 90.41 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 -- -19.32961 -19.32368 -19.32215 -19.31179 -10.35778 Alpha occ. eigenvalues -- -10.34950 -10.32068 -10.29607 -10.27996 -1.25289 Alpha occ. eigenvalues -- -1.24837 -1.03908 -0.99866 -0.90784 -0.85054 Alpha occ. eigenvalues -- -0.79603 -0.71288 -0.70553 -0.65278 -0.62814 Alpha occ. eigenvalues -- -0.58772 -0.58323 -0.55795 -0.54720 -0.53488 Alpha occ. eigenvalues -- -0.51160 -0.49923 -0.48673 -0.47750 -0.46419 Alpha occ. eigenvalues -- -0.44960 -0.44376 -0.42935 -0.40343 -0.36763 Alpha occ. eigenvalues -- -0.35350 -0.31168 Alpha virt. eigenvalues -- 0.02478 0.03411 0.03957 0.04109 0.05325 Alpha virt. eigenvalues -- 0.05576 0.05660 0.06293 0.07328 0.07786 Alpha virt. eigenvalues -- 0.07948 0.09233 0.10062 0.10340 0.10946 Alpha virt. eigenvalues -- 0.11466 0.12257 0.12358 0.12825 0.12988 Alpha virt. eigenvalues -- 0.13621 0.14035 0.14194 0.14688 0.15388 Alpha virt. eigenvalues -- 0.15533 0.16220 0.16352 0.17471 0.17826 Alpha virt. eigenvalues -- 0.18113 0.18806 0.19612 0.20077 0.20563 Alpha virt. eigenvalues -- 0.21527 0.21686 0.21986 0.22963 0.23647 Alpha virt. eigenvalues -- 0.23956 0.24241 0.24511 0.24835 0.25524 Alpha virt. eigenvalues -- 0.25883 0.26320 0.26829 0.27777 0.27787 Alpha virt. eigenvalues -- 0.28155 0.28993 0.29460 0.29529 0.30689 Alpha virt. eigenvalues -- 0.31494 0.32026 0.32423 0.32828 0.33343 Alpha virt. eigenvalues -- 0.34247 0.34835 0.35163 0.35320 0.35831 Alpha virt. eigenvalues -- 0.36218 0.37068 0.37545 0.37763 0.38009 Alpha virt. eigenvalues -- 0.38041 0.39243 0.39441 0.39768 0.40455 Alpha virt. eigenvalues -- 0.41056 0.41187 0.41858 0.41986 0.42561 Alpha virt. eigenvalues -- 0.42912 0.43186 0.43679 0.44682 0.44938 Alpha virt. eigenvalues -- 0.45186 0.45793 0.45996 0.46310 0.47295 Alpha virt. eigenvalues -- 0.47634 0.48625 0.48916 0.49149 0.50678 Alpha virt. eigenvalues -- 0.51134 0.51333 0.51985 0.52449 0.52997 Alpha virt. eigenvalues -- 0.53377 0.53823 0.54625 0.55331 0.55702 Alpha virt. eigenvalues -- 0.56056 0.56731 0.57673 0.58755 0.58810 Alpha virt. eigenvalues -- 0.59363 0.59818 0.60108 0.61025 0.61455 Alpha virt. eigenvalues -- 0.61545 0.62970 0.63417 0.64401 0.65336 Alpha virt. eigenvalues -- 0.65794 0.66492 0.67183 0.68062 0.70117 Alpha virt. eigenvalues -- 0.70400 0.70740 0.71630 0.72603 0.73397 Alpha virt. eigenvalues -- 0.73757 0.74834 0.75849 0.76443 0.77184 Alpha virt. eigenvalues -- 0.77348 0.78844 0.79240 0.79912 0.80555 Alpha virt. eigenvalues -- 0.80857 0.82193 0.82627 0.83068 0.83572 Alpha virt. eigenvalues -- 0.84711 0.84919 0.85120 0.85594 0.86100 Alpha virt. eigenvalues -- 0.86735 0.87645 0.88078 0.88602 0.89602 Alpha virt. eigenvalues -- 0.89985 0.90188 0.91742 0.91930 0.92740 Alpha virt. eigenvalues -- 0.93278 0.93908 0.94142 0.95363 0.96211 Alpha virt. eigenvalues -- 0.96613 0.96948 0.97380 0.97808 0.98878 Alpha virt. eigenvalues -- 0.99347 0.99994 1.00155 1.01311 1.01841 Alpha virt. eigenvalues -- 1.02558 1.03230 1.03884 1.04144 1.05310 Alpha virt. eigenvalues -- 1.06345 1.06886 1.07170 1.07740 1.08001 Alpha virt. eigenvalues -- 1.09081 1.10412 1.11272 1.12164 1.12325 Alpha virt. eigenvalues -- 1.12919 1.13662 1.14183 1.14527 1.15705 Alpha virt. eigenvalues -- 1.15922 1.16565 1.17123 1.18184 1.19267 Alpha virt. eigenvalues -- 1.20054 1.20325 1.21188 1.21944 1.22341 Alpha virt. eigenvalues -- 1.22667 1.23618 1.24934 1.25085 1.25731 Alpha virt. eigenvalues -- 1.27022 1.27774 1.28675 1.29570 1.30337 Alpha virt. eigenvalues -- 1.31281 1.32487 1.32936 1.33788 1.34783 Alpha virt. eigenvalues -- 1.35590 1.35909 1.37341 1.38609 1.39317 Alpha virt. eigenvalues -- 1.39511 1.40179 1.41280 1.41911 1.42490 Alpha virt. eigenvalues -- 1.43824 1.44617 1.46191 1.46875 1.47740 Alpha virt. eigenvalues -- 1.48233 1.48961 1.49345 1.49888 1.51033 Alpha virt. eigenvalues -- 1.52068 1.52899 1.53746 1.54362 1.55025 Alpha virt. eigenvalues -- 1.56172 1.56635 1.57070 1.57353 1.57630 Alpha virt. eigenvalues -- 1.57980 1.59051 1.60036 1.60291 1.61384 Alpha virt. eigenvalues -- 1.62146 1.62637 1.62944 1.63637 1.64055 Alpha virt. eigenvalues -- 1.65411 1.66365 1.66735 1.67892 1.69089 Alpha virt. eigenvalues -- 1.70314 1.70610 1.71578 1.71707 1.73021 Alpha virt. eigenvalues -- 1.73870 1.74340 1.74935 1.75749 1.76484 Alpha virt. eigenvalues -- 1.76866 1.77358 1.79629 1.81603 1.81844 Alpha virt. eigenvalues -- 1.82780 1.82886 1.84345 1.84951 1.86011 Alpha virt. eigenvalues -- 1.86332 1.87130 1.88502 1.89226 1.90138 Alpha virt. eigenvalues -- 1.91381 1.92199 1.92438 1.94140 1.94965 Alpha virt. eigenvalues -- 1.95776 1.96740 1.98267 1.99414 1.99964 Alpha virt. eigenvalues -- 2.01755 2.02648 2.03538 2.05903 2.07452 Alpha virt. eigenvalues -- 2.08955 2.09501 2.10765 2.11080 2.11232 Alpha virt. eigenvalues -- 2.12188 2.13165 2.13603 2.15433 2.15961 Alpha virt. eigenvalues -- 2.16568 2.18873 2.20173 2.20544 2.21712 Alpha virt. eigenvalues -- 2.23077 2.23711 2.24407 2.25126 2.26557 Alpha virt. eigenvalues -- 2.26944 2.28642 2.32324 2.32937 2.33430 Alpha virt. eigenvalues -- 2.34669 2.35154 2.37337 2.38452 2.39473 Alpha virt. eigenvalues -- 2.40208 2.41510 2.43106 2.45830 2.46587 Alpha virt. eigenvalues -- 2.47339 2.50449 2.51083 2.51486 2.52186 Alpha virt. eigenvalues -- 2.52597 2.57633 2.58534 2.59597 2.59983 Alpha virt. eigenvalues -- 2.61642 2.62233 2.63653 2.68318 2.69682 Alpha virt. eigenvalues -- 2.71033 2.72520 2.73338 2.76313 2.77308 Alpha virt. eigenvalues -- 2.79459 2.79840 2.83687 2.83897 2.85724 Alpha virt. eigenvalues -- 2.87763 2.88372 2.90877 2.91788 2.92218 Alpha virt. eigenvalues -- 2.95763 2.96703 2.97883 2.99595 3.00545 Alpha virt. eigenvalues -- 3.04560 3.06359 3.07832 3.09335 3.13838 Alpha virt. eigenvalues -- 3.14740 3.16695 3.18325 3.20527 3.21391 Alpha virt. eigenvalues -- 3.23514 3.23831 3.25350 3.27044 3.27999 Alpha virt. eigenvalues -- 3.30200 3.31763 3.33688 3.34160 3.36548 Alpha virt. eigenvalues -- 3.37491 3.39440 3.40393 3.41713 3.42655 Alpha virt. eigenvalues -- 3.44095 3.45324 3.47766 3.48460 3.49213 Alpha virt. eigenvalues -- 3.49952 3.51084 3.52020 3.53934 3.55581 Alpha virt. eigenvalues -- 3.56705 3.58361 3.58849 3.59194 3.60966 Alpha virt. eigenvalues -- 3.62985 3.65066 3.65445 3.66956 3.67957 Alpha virt. eigenvalues -- 3.69240 3.70718 3.72203 3.72953 3.74367 Alpha virt. eigenvalues -- 3.75808 3.76828 3.77732 3.79627 3.80142 Alpha virt. eigenvalues -- 3.81892 3.84839 3.85056 3.86614 3.87404 Alpha virt. eigenvalues -- 3.89959 3.91457 3.92903 3.94136 3.95008 Alpha virt. eigenvalues -- 3.96504 3.97883 3.98889 4.01257 4.02359 Alpha virt. eigenvalues -- 4.04503 4.04923 4.06445 4.06802 4.08041 Alpha virt. eigenvalues -- 4.09356 4.10502 4.12263 4.13189 4.13913 Alpha virt. eigenvalues -- 4.15036 4.17175 4.17540 4.18705 4.20081 Alpha virt. eigenvalues -- 4.20942 4.23706 4.24242 4.27404 4.27730 Alpha virt. eigenvalues -- 4.28538 4.29569 4.30355 4.32294 4.32650 Alpha virt. eigenvalues -- 4.35354 4.35941 4.38550 4.40950 4.42226 Alpha virt. eigenvalues -- 4.42585 4.44370 4.44935 4.46876 4.48228 Alpha virt. eigenvalues -- 4.51587 4.52686 4.54470 4.56275 4.57136 Alpha virt. eigenvalues -- 4.57357 4.59614 4.59964 4.60929 4.62431 Alpha virt. eigenvalues -- 4.64058 4.66422 4.68230 4.69719 4.70481 Alpha virt. eigenvalues -- 4.71886 4.75121 4.77458 4.78184 4.80105 Alpha virt. eigenvalues -- 4.83433 4.84920 4.86435 4.87210 4.88287 Alpha virt. eigenvalues -- 4.91191 4.91651 4.94783 4.96271 4.97360 Alpha virt. eigenvalues -- 4.99641 5.00352 5.01510 5.03259 5.04299 Alpha virt. eigenvalues -- 5.05721 5.06644 5.08988 5.09907 5.11055 Alpha virt. eigenvalues -- 5.11446 5.12309 5.14545 5.15918 5.19750 Alpha virt. eigenvalues -- 5.20859 5.21301 5.23180 5.26713 5.27330 Alpha virt. eigenvalues -- 5.28283 5.29730 5.31489 5.32770 5.34129 Alpha virt. eigenvalues -- 5.37315 5.41120 5.42292 5.45345 5.46867 Alpha virt. eigenvalues -- 5.47917 5.50753 5.55640 5.56300 5.58289 Alpha virt. eigenvalues -- 5.62177 5.63186 5.67204 5.68355 5.68939 Alpha virt. eigenvalues -- 5.75471 5.77176 5.82218 5.83207 5.85211 Alpha virt. eigenvalues -- 5.90589 5.92335 5.95242 5.95906 5.97397 Alpha virt. eigenvalues -- 6.00983 6.04133 6.07504 6.13740 6.18346 Alpha virt. eigenvalues -- 6.23109 6.24619 6.29263 6.33643 6.33898 Alpha virt. eigenvalues -- 6.36840 6.43170 6.43923 6.45968 6.48410 Alpha virt. eigenvalues -- 6.53356 6.55022 6.55568 6.57032 6.59841 Alpha virt. eigenvalues -- 6.62297 6.63345 6.66567 6.69033 6.71230 Alpha virt. eigenvalues -- 6.73944 6.75053 6.79519 6.82366 6.86800 Alpha virt. eigenvalues -- 6.90445 6.92014 6.96185 6.97937 7.00573 Alpha virt. eigenvalues -- 7.03263 7.03516 7.06236 7.08831 7.10010 Alpha virt. eigenvalues -- 7.12310 7.13533 7.17326 7.18602 7.23258 Alpha virt. eigenvalues -- 7.26365 7.32861 7.36695 7.43807 7.46969 Alpha virt. eigenvalues -- 7.52767 7.59810 7.63618 7.70047 7.82648 Alpha virt. eigenvalues -- 7.85523 7.95816 8.05485 8.21530 8.35944 Alpha virt. eigenvalues -- 8.46464 14.37764 14.71736 15.23875 15.69263 Alpha virt. eigenvalues -- 17.10292 17.71900 17.99965 18.65305 18.95087 Beta occ. eigenvalues -- -19.32888 -19.32340 -19.32046 -19.30103 -10.35793 Beta occ. eigenvalues -- -10.34920 -10.31316 -10.29617 -10.27997 -1.24936 Beta occ. eigenvalues -- -1.23747 -1.03632 -0.98115 -0.89530 -0.84513 Beta occ. eigenvalues -- -0.79366 -0.70639 -0.69443 -0.64624 -0.62064 Beta occ. eigenvalues -- -0.58027 -0.57533 -0.55318 -0.53667 -0.52573 Beta occ. eigenvalues -- -0.49780 -0.49483 -0.48423 -0.47424 -0.45829 Beta occ. eigenvalues -- -0.44507 -0.43344 -0.41558 -0.39614 -0.36337 Beta occ. eigenvalues -- -0.33561 Beta virt. eigenvalues -- -0.05149 0.02598 0.03479 0.04022 0.04139 Beta virt. eigenvalues -- 0.05449 0.05625 0.05756 0.06364 0.07396 Beta virt. eigenvalues -- 0.07845 0.08078 0.09573 0.10134 0.10429 Beta virt. eigenvalues -- 0.11031 0.11589 0.12318 0.12464 0.12965 Beta virt. eigenvalues -- 0.13195 0.13835 0.14129 0.14287 0.14793 Beta virt. eigenvalues -- 0.15516 0.15638 0.16355 0.16434 0.17707 Beta virt. eigenvalues -- 0.17878 0.18243 0.19001 0.19784 0.20177 Beta virt. eigenvalues -- 0.20680 0.21676 0.21939 0.22194 0.23097 Beta virt. eigenvalues -- 0.23775 0.24220 0.24350 0.24594 0.24970 Beta virt. eigenvalues -- 0.25647 0.26037 0.26477 0.27030 0.27865 Beta virt. eigenvalues -- 0.28204 0.28302 0.29082 0.29592 0.29641 Beta virt. eigenvalues -- 0.30977 0.31580 0.32128 0.32497 0.32937 Beta virt. eigenvalues -- 0.33422 0.34334 0.34931 0.35258 0.35467 Beta virt. eigenvalues -- 0.35926 0.36374 0.37183 0.37681 0.37902 Beta virt. eigenvalues -- 0.38139 0.38210 0.39384 0.39532 0.39866 Beta virt. eigenvalues -- 0.40530 0.41289 0.41608 0.42077 0.42303 Beta virt. eigenvalues -- 0.42831 0.43015 0.43285 0.43715 0.44852 Beta virt. eigenvalues -- 0.44987 0.45260 0.46056 0.46081 0.46613 Beta virt. eigenvalues -- 0.47372 0.47843 0.48805 0.49019 0.49250 Beta virt. eigenvalues -- 0.50791 0.51205 0.51442 0.52146 0.52610 Beta virt. eigenvalues -- 0.53162 0.53445 0.53940 0.54740 0.55474 Beta virt. eigenvalues -- 0.55978 0.56142 0.56896 0.57725 0.58895 Beta virt. eigenvalues -- 0.59220 0.59510 0.59924 0.60143 0.61084 Beta virt. eigenvalues -- 0.61590 0.61666 0.63037 0.63595 0.64541 Beta virt. eigenvalues -- 0.65498 0.65878 0.66620 0.67280 0.68190 Beta virt. eigenvalues -- 0.70232 0.70456 0.70872 0.71762 0.72728 Beta virt. eigenvalues -- 0.73483 0.73852 0.74893 0.75949 0.76514 Beta virt. eigenvalues -- 0.77268 0.77454 0.79027 0.79384 0.80064 Beta virt. eigenvalues -- 0.80604 0.81021 0.82285 0.82748 0.83110 Beta virt. eigenvalues -- 0.83674 0.84775 0.85025 0.85220 0.85652 Beta virt. eigenvalues -- 0.86197 0.86849 0.87759 0.88143 0.88655 Beta virt. eigenvalues -- 0.89719 0.90141 0.90293 0.91866 0.92042 Beta virt. eigenvalues -- 0.92796 0.93312 0.94016 0.94312 0.95550 Beta virt. eigenvalues -- 0.96340 0.96849 0.97037 0.97445 0.97928 Beta virt. eigenvalues -- 0.98939 0.99538 1.00046 1.00244 1.01388 Beta virt. eigenvalues -- 1.01950 1.02696 1.03325 1.03966 1.04232 Beta virt. eigenvalues -- 1.05528 1.06434 1.06951 1.07306 1.07830 Beta virt. eigenvalues -- 1.08091 1.09180 1.10515 1.11332 1.12227 Beta virt. eigenvalues -- 1.12464 1.12999 1.13716 1.14242 1.14609 Beta virt. eigenvalues -- 1.15747 1.16003 1.16672 1.17176 1.18245 Beta virt. eigenvalues -- 1.19283 1.20101 1.20424 1.21257 1.22006 Beta virt. eigenvalues -- 1.22494 1.22827 1.23685 1.24997 1.25166 Beta virt. eigenvalues -- 1.25815 1.27060 1.27855 1.28716 1.29696 Beta virt. eigenvalues -- 1.30447 1.31384 1.32537 1.33046 1.33856 Beta virt. eigenvalues -- 1.34832 1.35685 1.35943 1.37400 1.38677 Beta virt. eigenvalues -- 1.39389 1.39628 1.40281 1.41337 1.42030 Beta virt. eigenvalues -- 1.42586 1.43897 1.44679 1.46332 1.47030 Beta virt. eigenvalues -- 1.47834 1.48325 1.49077 1.49430 1.50061 Beta virt. eigenvalues -- 1.51099 1.52246 1.53084 1.53836 1.54529 Beta virt. eigenvalues -- 1.55143 1.56333 1.56756 1.57203 1.57506 Beta virt. eigenvalues -- 1.57721 1.58148 1.59262 1.60139 1.60412 Beta virt. eigenvalues -- 1.61456 1.62224 1.62682 1.63107 1.63739 Beta virt. eigenvalues -- 1.64269 1.65552 1.66510 1.67066 1.68004 Beta virt. eigenvalues -- 1.69200 1.70420 1.70797 1.71714 1.71988 Beta virt. eigenvalues -- 1.73239 1.74018 1.74541 1.75146 1.75877 Beta virt. eigenvalues -- 1.76611 1.77096 1.77481 1.79831 1.81715 Beta virt. eigenvalues -- 1.81996 1.82892 1.83016 1.84456 1.85061 Beta virt. eigenvalues -- 1.86164 1.86429 1.87213 1.88708 1.89376 Beta virt. eigenvalues -- 1.90324 1.91591 1.92337 1.92763 1.94460 Beta virt. eigenvalues -- 1.95113 1.95996 1.96896 1.98513 1.99645 Beta virt. eigenvalues -- 2.00201 2.01963 2.02773 2.03725 2.06095 Beta virt. eigenvalues -- 2.07696 2.09113 2.09669 2.10941 2.11188 Beta virt. eigenvalues -- 2.11458 2.12416 2.13257 2.13765 2.15603 Beta virt. eigenvalues -- 2.16086 2.16720 2.19297 2.20362 2.20717 Beta virt. eigenvalues -- 2.21871 2.23373 2.23951 2.24651 2.25306 Beta virt. eigenvalues -- 2.26793 2.27064 2.29016 2.32469 2.33187 Beta virt. eigenvalues -- 2.33696 2.34977 2.35375 2.37481 2.38676 Beta virt. eigenvalues -- 2.39749 2.40572 2.41791 2.43258 2.45994 Beta virt. eigenvalues -- 2.46801 2.47636 2.50708 2.51274 2.51828 Beta virt. eigenvalues -- 2.52724 2.52854 2.57812 2.58743 2.59905 Beta virt. eigenvalues -- 2.60209 2.61920 2.62369 2.63905 2.68655 Beta virt. eigenvalues -- 2.69828 2.71362 2.72752 2.73531 2.76464 Beta virt. eigenvalues -- 2.77682 2.79689 2.80103 2.83822 2.84329 Beta virt. eigenvalues -- 2.85958 2.88067 2.88818 2.91135 2.91937 Beta virt. eigenvalues -- 2.92438 2.96429 2.96925 2.98113 3.00184 Beta virt. eigenvalues -- 3.00772 3.04833 3.06531 3.08114 3.09538 Beta virt. eigenvalues -- 3.14146 3.14954 3.17129 3.18543 3.20750 Beta virt. eigenvalues -- 3.21630 3.23695 3.24066 3.25732 3.27206 Beta virt. eigenvalues -- 3.28197 3.30485 3.32173 3.33786 3.34375 Beta virt. eigenvalues -- 3.36918 3.37882 3.39618 3.40710 3.42128 Beta virt. eigenvalues -- 3.42975 3.44568 3.45631 3.47953 3.48637 Beta virt. eigenvalues -- 3.49490 3.50464 3.51259 3.52222 3.54157 Beta virt. eigenvalues -- 3.55736 3.57030 3.58770 3.59134 3.59553 Beta virt. eigenvalues -- 3.61251 3.63173 3.65456 3.65920 3.67216 Beta virt. eigenvalues -- 3.68215 3.69498 3.71030 3.72381 3.73234 Beta virt. eigenvalues -- 3.74647 3.76166 3.77111 3.77977 3.80017 Beta virt. eigenvalues -- 3.80417 3.82279 3.85136 3.85273 3.86878 Beta virt. eigenvalues -- 3.88037 3.90311 3.91731 3.93111 3.94727 Beta virt. eigenvalues -- 3.95457 3.96683 3.98114 3.99130 4.01662 Beta virt. eigenvalues -- 4.02622 4.04753 4.05157 4.06600 4.07050 Beta virt. eigenvalues -- 4.08572 4.09539 4.10864 4.12440 4.13339 Beta virt. eigenvalues -- 4.14156 4.15432 4.17365 4.17892 4.19118 Beta virt. eigenvalues -- 4.20401 4.21185 4.23956 4.24645 4.27798 Beta virt. eigenvalues -- 4.27958 4.28747 4.29776 4.30938 4.32528 Beta virt. eigenvalues -- 4.32941 4.35560 4.36346 4.38857 4.40993 Beta virt. eigenvalues -- 4.42362 4.42956 4.44590 4.45271 4.47019 Beta virt. eigenvalues -- 4.48339 4.51679 4.53029 4.54944 4.56500 Beta virt. eigenvalues -- 4.57237 4.57598 4.59999 4.60282 4.61260 Beta virt. eigenvalues -- 4.62596 4.64271 4.66772 4.68423 4.69828 Beta virt. eigenvalues -- 4.70662 4.72095 4.75570 4.77700 4.78378 Beta virt. eigenvalues -- 4.80310 4.83614 4.85125 4.86573 4.87558 Beta virt. eigenvalues -- 4.88503 4.91581 4.92008 4.95033 4.96455 Beta virt. eigenvalues -- 4.97517 4.99768 5.00676 5.01895 5.03566 Beta virt. eigenvalues -- 5.04405 5.05971 5.06864 5.09108 5.10154 Beta virt. eigenvalues -- 5.11150 5.11692 5.12534 5.14876 5.16059 Beta virt. eigenvalues -- 5.19879 5.21114 5.21469 5.23393 5.26803 Beta virt. eigenvalues -- 5.27549 5.28459 5.30041 5.31798 5.33061 Beta virt. eigenvalues -- 5.34307 5.37405 5.41349 5.42574 5.45626 Beta virt. eigenvalues -- 5.47148 5.48237 5.50921 5.55766 5.56538 Beta virt. eigenvalues -- 5.58563 5.62452 5.63385 5.67638 5.68606 Beta virt. eigenvalues -- 5.69435 5.75951 5.77580 5.82549 5.83983 Beta virt. eigenvalues -- 5.85715 5.90807 5.92531 5.95451 5.96092 Beta virt. eigenvalues -- 5.97720 6.01225 6.04253 6.07731 6.14057 Beta virt. eigenvalues -- 6.18529 6.23552 6.24996 6.29412 6.34285 Beta virt. eigenvalues -- 6.34328 6.37215 6.43877 6.44378 6.46626 Beta virt. eigenvalues -- 6.48631 6.53438 6.55352 6.55930 6.57198 Beta virt. eigenvalues -- 6.60090 6.62478 6.64310 6.67084 6.69307 Beta virt. eigenvalues -- 6.72924 6.74346 6.75174 6.79620 6.82854 Beta virt. eigenvalues -- 6.86885 6.91427 6.93053 6.96575 6.98042 Beta virt. eigenvalues -- 7.00784 7.03544 7.04464 7.07671 7.09229 Beta virt. eigenvalues -- 7.10233 7.13589 7.14255 7.18212 7.19077 Beta virt. eigenvalues -- 7.25116 7.27355 7.33171 7.37506 7.44986 Beta virt. eigenvalues -- 7.47592 7.53874 7.60725 7.64717 7.70267 Beta virt. eigenvalues -- 7.82835 7.86890 7.97923 8.07077 8.21642 Beta virt. eigenvalues -- 8.36056 8.46976 14.39157 14.71911 15.24021 Beta virt. eigenvalues -- 15.69339 17.10757 17.71945 18.00040 18.65906 Beta virt. eigenvalues -- 18.95129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.408722 0.341202 0.468571 0.422994 -0.390973 -0.089204 2 H 0.341202 0.339329 -0.008913 -0.010492 -0.001596 -0.001150 3 H 0.468571 -0.008913 0.388011 -0.001856 -0.068816 -0.010719 4 H 0.422994 -0.010492 -0.001856 0.429593 -0.012173 -0.011554 5 C -0.390973 -0.001596 -0.068816 -0.012173 5.911208 0.439371 6 H -0.089204 -0.001150 -0.010719 -0.011554 0.439371 0.502569 7 C 0.012009 0.016328 -0.009576 -0.041599 -0.339064 -0.048476 8 H -0.077204 0.004516 0.001114 -0.038157 -0.121500 -0.016334 9 C -0.016173 0.005874 -0.000757 0.002604 0.150223 -0.013414 10 H 0.001296 -0.000425 0.000304 -0.001030 -0.015461 0.007565 11 H 0.004193 0.000411 0.000377 0.000753 -0.022347 -0.015562 12 C -0.008747 0.000030 -0.000845 0.001407 -0.003099 -0.001156 13 H 0.001419 0.000038 -0.000043 0.000892 0.010521 0.001069 14 H -0.000625 0.000006 -0.000048 -0.000137 -0.003387 -0.000920 15 H -0.000103 -0.000147 0.000031 0.000056 0.002843 0.000687 16 O 0.058497 -0.004782 0.011685 0.012925 -0.149203 -0.106663 17 O -0.017584 0.001269 -0.002960 -0.003988 -0.065574 0.034118 18 H -0.001992 0.003871 -0.000446 0.000156 -0.021148 -0.000886 19 O 0.030140 0.007225 0.000274 0.003782 0.148777 0.021701 20 O -0.005497 -0.037115 0.000960 0.007946 0.056484 0.003684 7 8 9 10 11 12 1 C 0.012009 -0.077204 -0.016173 0.001296 0.004193 -0.008747 2 H 0.016328 0.004516 0.005874 -0.000425 0.000411 0.000030 3 H -0.009576 0.001114 -0.000757 0.000304 0.000377 -0.000845 4 H -0.041599 -0.038157 0.002604 -0.001030 0.000753 0.001407 5 C -0.339064 -0.121500 0.150223 -0.015461 -0.022347 -0.003099 6 H -0.048476 -0.016334 -0.013414 0.007565 -0.015562 -0.001156 7 C 6.116584 0.386300 -0.253075 0.102977 -0.177279 -0.013083 8 H 0.386300 0.648942 -0.082754 0.004311 -0.006003 -0.015302 9 C -0.253075 -0.082754 6.255264 0.062500 0.484764 -0.059866 10 H 0.102977 0.004311 0.062500 0.417428 -0.059302 -0.013577 11 H -0.177279 -0.006003 0.484764 -0.059302 0.571025 -0.044063 12 C -0.013083 -0.015302 -0.059866 -0.013577 -0.044063 5.870704 13 H -0.006112 -0.016469 0.022094 -0.010712 -0.003063 0.351622 14 H -0.007263 0.003910 -0.029356 -0.001579 -0.004812 0.441291 15 H 0.004358 -0.002481 -0.021405 0.002047 -0.010293 0.391776 16 O 0.019551 0.060084 0.071820 0.007281 0.017379 -0.002581 17 O 0.113038 -0.008782 -0.271317 0.053216 -0.037704 0.005313 18 H 0.011457 0.023047 0.007295 0.000837 -0.000736 -0.001533 19 O -0.351889 -0.059097 0.051935 -0.006881 0.029465 0.009220 20 O -0.118179 -0.011248 -0.016865 -0.001294 -0.007353 0.003444 13 14 15 16 17 18 1 C 0.001419 -0.000625 -0.000103 0.058497 -0.017584 -0.001992 2 H 0.000038 0.000006 -0.000147 -0.004782 0.001269 0.003871 3 H -0.000043 -0.000048 0.000031 0.011685 -0.002960 -0.000446 4 H 0.000892 -0.000137 0.000056 0.012925 -0.003988 0.000156 5 C 0.010521 -0.003387 0.002843 -0.149203 -0.065574 -0.021148 6 H 0.001069 -0.000920 0.000687 -0.106663 0.034118 -0.000886 7 C -0.006112 -0.007263 0.004358 0.019551 0.113038 0.011457 8 H -0.016469 0.003910 -0.002481 0.060084 -0.008782 0.023047 9 C 0.022094 -0.029356 -0.021405 0.071820 -0.271317 0.007295 10 H -0.010712 -0.001579 0.002047 0.007281 0.053216 0.000837 11 H -0.003063 -0.004812 -0.010293 0.017379 -0.037704 -0.000736 12 C 0.351622 0.441291 0.391776 -0.002581 0.005313 -0.001533 13 H 0.375141 -0.007632 0.001753 -0.000914 0.001133 -0.000168 14 H -0.007632 0.377626 0.003675 0.002062 -0.000921 -0.000153 15 H 0.001753 0.003675 0.348291 -0.002948 0.000885 -0.000257 16 O -0.000914 0.002062 -0.002948 8.732136 -0.264816 0.000485 17 O 0.001133 -0.000921 0.000885 -0.264816 8.991741 -0.000010 18 H -0.000168 -0.000153 -0.000257 0.000485 -0.000010 0.705497 19 O -0.007164 0.002189 0.006311 -0.005024 0.003493 0.018029 20 O 0.000800 0.000319 -0.001738 -0.000373 -0.001338 0.120574 19 20 1 C 0.030140 -0.005497 2 H 0.007225 -0.037115 3 H 0.000274 0.000960 4 H 0.003782 0.007946 5 C 0.148777 0.056484 6 H 0.021701 0.003684 7 C -0.351889 -0.118179 8 H -0.059097 -0.011248 9 C 0.051935 -0.016865 10 H -0.006881 -0.001294 11 H 0.029465 -0.007353 12 C 0.009220 0.003444 13 H -0.007164 0.000800 14 H 0.002189 0.000319 15 H 0.006311 -0.001738 16 O -0.005024 -0.000373 17 O 0.003493 -0.001338 18 H 0.018029 0.120574 19 O 8.788135 -0.185231 20 O -0.185231 8.476819 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.027256 -0.004326 0.008113 0.000870 -0.051534 -0.001345 2 H -0.004326 -0.000023 -0.001249 0.000395 0.009021 0.000018 3 H 0.008113 -0.001249 0.003280 0.000511 -0.017131 -0.000033 4 H 0.000870 0.000395 0.000511 -0.000668 -0.005164 -0.000055 5 C -0.051534 0.009021 -0.017131 -0.005164 0.133875 -0.001317 6 H -0.001345 0.000018 -0.000033 -0.000055 -0.001317 -0.000077 7 C 0.030256 -0.004503 0.004787 0.005197 -0.059269 0.009872 8 H -0.001902 0.000306 -0.000192 -0.000221 0.005405 0.000032 9 C -0.020416 0.001170 -0.001840 -0.002797 0.054772 -0.004698 10 H 0.001245 -0.000199 0.000143 0.000210 -0.007828 -0.001367 11 H -0.001835 0.000118 -0.000117 -0.000224 0.005245 -0.001014 12 C -0.000026 -0.000110 0.000104 0.000096 0.000157 -0.000004 13 H -0.000172 0.000022 -0.000027 -0.000040 0.000064 -0.000101 14 H 0.000105 -0.000003 0.000006 0.000029 0.000582 0.000041 15 H -0.000032 -0.000005 -0.000002 -0.000011 -0.000830 -0.000015 16 O 0.007462 -0.000778 0.004197 0.000198 -0.020102 -0.003550 17 O 0.008922 -0.000245 0.000365 0.001074 -0.016059 0.006045 18 H 0.000210 -0.000026 0.000021 0.000041 -0.000172 0.000024 19 O -0.005275 0.000950 -0.000519 -0.000747 0.005122 -0.000916 20 O 0.002992 -0.000601 0.000309 0.000391 -0.004582 0.000318 7 8 9 10 11 12 1 C 0.030256 -0.001902 -0.020416 0.001245 -0.001835 -0.000026 2 H -0.004503 0.000306 0.001170 -0.000199 0.000118 -0.000110 3 H 0.004787 -0.000192 -0.001840 0.000143 -0.000117 0.000104 4 H 0.005197 -0.000221 -0.002797 0.000210 -0.000224 0.000096 5 C -0.059269 0.005405 0.054772 -0.007828 0.005245 0.000157 6 H 0.009872 0.000032 -0.004698 -0.001367 -0.001014 -0.000004 7 C 0.099877 -0.018283 -0.122949 0.012153 -0.016076 0.005445 8 H -0.018283 0.003685 0.015446 0.000994 -0.000276 0.000002 9 C -0.122949 0.015446 0.797808 -0.019612 0.035523 -0.012049 10 H 0.012153 0.000994 -0.019612 -0.097377 -0.001557 0.000245 11 H -0.016076 -0.000276 0.035523 -0.001557 -0.027329 0.007570 12 C 0.005445 0.000002 -0.012049 0.000245 0.007570 -0.001901 13 H 0.000725 -0.000303 0.002691 0.000309 -0.000167 -0.000163 14 H 0.000090 -0.000283 -0.002039 0.002574 -0.001172 0.000191 15 H 0.004048 0.000018 -0.007406 -0.000817 0.001028 0.011656 16 O -0.016856 0.001944 0.039609 -0.002165 0.001926 -0.001460 17 O 0.054952 -0.002934 -0.157505 -0.016686 -0.008978 -0.000691 18 H 0.000229 -0.000379 0.000367 0.000086 -0.000117 -0.000208 19 O -0.019820 0.006514 -0.002736 -0.002650 0.004109 0.000967 20 O 0.008070 -0.002987 -0.000970 0.000792 -0.000794 -0.000450 13 14 15 16 17 18 1 C -0.000172 0.000105 -0.000032 0.007462 0.008922 0.000210 2 H 0.000022 -0.000003 -0.000005 -0.000778 -0.000245 -0.000026 3 H -0.000027 0.000006 -0.000002 0.004197 0.000365 0.000021 4 H -0.000040 0.000029 -0.000011 0.000198 0.001074 0.000041 5 C 0.000064 0.000582 -0.000830 -0.020102 -0.016059 -0.000172 6 H -0.000101 0.000041 -0.000015 -0.003550 0.006045 0.000024 7 C 0.000725 0.000090 0.004048 -0.016856 0.054952 0.000229 8 H -0.000303 -0.000283 0.000018 0.001944 -0.002934 -0.000379 9 C 0.002691 -0.002039 -0.007406 0.039609 -0.157505 0.000367 10 H 0.000309 0.002574 -0.000817 -0.002165 -0.016686 0.000086 11 H -0.000167 -0.001172 0.001028 0.001926 -0.008978 -0.000117 12 C -0.000163 0.000191 0.011656 -0.001460 -0.000691 -0.000208 13 H 0.003833 0.000882 0.000554 -0.000361 0.000137 -0.000002 14 H 0.000882 0.001957 -0.000022 -0.000282 0.000653 0.000008 15 H 0.000554 -0.000022 0.012597 -0.000411 0.001277 -0.000045 16 O -0.000361 -0.000282 -0.000411 0.088429 -0.041259 -0.000046 17 O 0.000137 0.000653 0.001277 -0.041259 0.571933 0.000094 18 H -0.000002 0.000008 -0.000045 -0.000046 0.000094 -0.000763 19 O 0.000137 0.000032 -0.000305 0.001607 -0.002582 -0.000792 20 O -0.000038 0.000019 -0.000017 -0.000328 0.000771 0.001428 19 20 1 C -0.005275 0.002992 2 H 0.000950 -0.000601 3 H -0.000519 0.000309 4 H -0.000747 0.000391 5 C 0.005122 -0.004582 6 H -0.000916 0.000318 7 C -0.019820 0.008070 8 H 0.006514 -0.002987 9 C -0.002736 -0.000970 10 H -0.002650 0.000792 11 H 0.004109 -0.000794 12 C 0.000967 -0.000450 13 H 0.000137 -0.000038 14 H 0.000032 0.000019 15 H -0.000305 -0.000017 16 O 0.001607 -0.000328 17 O -0.002582 0.000771 18 H -0.000792 0.001428 19 O 0.040737 -0.008763 20 O -0.008763 0.016705 Mulliken charges and spin densities: 1 2 1 C -1.140942 0.000569 2 H 0.344521 -0.000069 3 H 0.233651 0.000727 4 H 0.237880 -0.000917 5 C 0.494915 0.030252 6 H 0.305275 0.001858 7 C 0.582994 -0.022055 8 H 0.323108 0.006586 9 C -0.349392 0.592367 10 H 0.450502 -0.131508 11 H 0.280149 -0.004136 12 C -0.910954 0.009370 13 H 0.285794 0.007979 14 H 0.225757 0.003367 15 H 0.276658 0.021259 16 O -0.456598 0.057774 17 O -0.529209 0.399283 18 H 0.136081 -0.000043 19 O -0.505390 0.015069 20 O -0.284800 0.012267 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.324890 0.000309 5 C 0.800190 0.032111 7 C 0.906102 -0.015469 9 C -0.069243 0.588231 12 C -0.122745 0.041975 16 O -0.456598 0.057774 17 O -0.078707 0.267775 19 O -0.505390 0.015069 20 O -0.148719 0.012225 APT charges: 1 1 C 0.022124 2 H 0.028693 3 H 0.002724 4 H 0.000201 5 C 0.400608 6 H -0.041367 7 C 0.209519 8 H -0.031675 9 C 0.332228 10 H -0.222143 11 H -0.019263 12 C -0.034659 13 H 0.007507 14 H 0.002704 15 H -0.019880 16 O -0.399572 17 O 0.067329 18 H 0.246627 19 O -0.227706 20 O -0.323998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053741 5 C 0.359240 7 C 0.177844 9 C 0.312965 12 C -0.044327 16 O -0.399572 17 O -0.154814 19 O -0.227706 20 O -0.077371 Electronic spatial extent (au): = 1335.7942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1717 Y= -2.9844 Z= 1.0308 Tot= 3.3678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4710 YY= -52.9036 ZZ= -54.7941 XY= 4.1322 XZ= 2.4087 YZ= -2.6672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7481 YY= 1.8193 ZZ= -0.0712 XY= 4.1322 XZ= 2.4087 YZ= -2.6672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6359 YYY= -14.1853 ZZZ= -1.3865 XYY= 19.1519 XXY= -19.1655 XXZ= 4.8551 XZZ= 0.9849 YZZ= -0.4984 YYZ= 2.2734 XYZ= -5.9249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.8600 YYYY= -687.5805 ZZZZ= -143.1050 XXXY= -35.3159 XXXZ= 13.8135 YYYX= -42.2539 YYYZ= -10.0901 ZZZX= 1.8870 ZZZY= 2.5420 XXYY= -226.4479 XXZZ= -160.4859 YYZZ= -146.2447 XXYZ= -6.8583 YYXZ= 9.3805 ZZXY= -6.1932 N-N= 5.100914119888D+02 E-N=-2.187216948122D+03 KE= 4.949781124180D+02 Exact polarizability: 95.907 3.468 104.418 3.351 -1.942 70.892 Approx polarizability: 98.183 -1.497 101.745 5.783 0.817 83.468 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00051 -0.57773 -0.20615 -0.19271 2 H(1) -0.00018 -0.80183 -0.28611 -0.26746 3 H(1) 0.00026 1.17531 0.41938 0.39204 4 H(1) 0.00000 -0.01687 -0.00602 -0.00563 5 C(13) -0.00197 -2.20972 -0.78848 -0.73708 6 H(1) 0.00096 4.29503 1.53257 1.43267 7 C(13) 0.01531 17.20701 6.13989 5.73964 8 H(1) 0.00071 3.17660 1.13349 1.05960 9 C(13) 0.08401 94.44888 33.70171 31.50475 10 H(1) -0.02529 -113.03738 -40.33455 -37.70521 11 H(1) -0.00559 -25.00189 -8.92130 -8.33973 12 C(13) -0.00536 -6.02570 -2.15012 -2.00996 13 H(1) 0.00427 19.07245 6.80552 6.36188 14 H(1) 0.00157 7.00338 2.49898 2.33608 15 H(1) 0.01827 81.68448 29.14705 27.24701 16 O(17) 0.02458 -14.89814 -5.31603 -4.96948 17 O(17) 0.03141 -19.03796 -6.79322 -6.35038 18 H(1) -0.00014 -0.64686 -0.23082 -0.21577 19 O(17) 0.05812 -35.23212 -12.57170 -11.75217 20 O(17) 0.00137 -0.83311 -0.29727 -0.27790 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003669 -0.001224 -0.002445 2 Atom 0.003146 -0.000891 -0.002256 3 Atom 0.002347 0.000006 -0.002353 4 Atom 0.001834 -0.001142 -0.000692 5 Atom -0.008656 0.037627 -0.028971 6 Atom 0.003862 -0.002080 -0.001783 7 Atom -0.002286 0.001273 0.001013 8 Atom 0.003215 -0.004050 0.000835 9 Atom -0.014986 0.359876 -0.344889 10 Atom -0.078958 0.196966 -0.118008 11 Atom -0.029753 -0.009427 0.039180 12 Atom -0.016312 0.024672 -0.008360 13 Atom -0.005656 -0.004463 0.010119 14 Atom 0.003735 0.003005 -0.006740 15 Atom -0.002739 0.006234 -0.003495 16 Atom -0.173651 0.316982 -0.143331 17 Atom -0.876718 1.719885 -0.843167 18 Atom 0.002543 0.000652 -0.003194 19 Atom -0.008839 -0.006412 0.015251 20 Atom 0.069409 -0.027569 -0.041840 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002644 0.002379 0.001409 2 Atom 0.001423 0.000599 0.000132 3 Atom 0.002833 0.000736 0.000553 4 Atom 0.001413 0.002877 0.001149 5 Atom -0.008241 0.002069 -0.002476 6 Atom 0.002990 -0.006255 -0.001839 7 Atom 0.001420 0.008561 -0.010542 8 Atom -0.000971 0.008882 0.000481 9 Atom -0.485261 0.015919 -0.018328 10 Atom -0.093461 0.008915 -0.012526 11 Atom -0.018688 0.004002 0.020363 12 Atom 0.000487 -0.003517 -0.019052 13 Atom 0.001188 -0.005608 -0.005580 14 Atom 0.008872 -0.003026 -0.002789 15 Atom -0.002099 -0.001405 -0.006390 16 Atom 0.075874 -0.062690 -0.176830 17 Atom -0.380583 0.070975 -0.444885 18 Atom -0.001911 0.001023 -0.001610 19 Atom -0.034168 -0.051847 0.046737 20 Atom -0.003057 -0.009474 -0.003478 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.464 -0.166 -0.155 -0.1622 -0.3816 0.9100 1 C(13) Bbb -0.0023 -0.307 -0.109 -0.102 -0.4779 0.8372 0.2659 Bcc 0.0057 0.771 0.275 0.257 0.8633 0.3918 0.3181 Baa -0.0023 -1.239 -0.442 -0.413 -0.1145 0.0220 0.9932 2 H(1) Bbb -0.0013 -0.714 -0.255 -0.238 -0.2952 0.9538 -0.0552 Bcc 0.0037 1.953 0.697 0.651 0.9485 0.2995 0.1027 Baa -0.0025 -1.325 -0.473 -0.442 -0.0654 -0.1448 0.9873 3 H(1) Bbb -0.0019 -1.006 -0.359 -0.335 -0.5643 0.8213 0.0831 Bcc 0.0044 2.330 0.831 0.777 0.8229 0.5517 0.1355 Baa -0.0026 -1.392 -0.497 -0.464 -0.4883 -0.1959 0.8504 4 H(1) Bbb -0.0017 -0.910 -0.325 -0.304 -0.3713 0.9285 0.0007 Bcc 0.0043 2.302 0.821 0.768 0.7897 0.3154 0.5262 Baa -0.0292 -3.921 -1.399 -1.308 -0.0898 0.0258 0.9956 5 C(13) Bbb -0.0099 -1.334 -0.476 -0.445 0.9811 0.1743 0.0840 Bcc 0.0392 5.256 1.875 1.753 -0.1714 0.9843 -0.0410 Baa -0.0058 -3.107 -1.109 -1.037 0.5482 -0.0273 0.8359 6 H(1) Bbb -0.0032 -1.701 -0.607 -0.567 -0.2381 0.9530 0.1872 Bcc 0.0090 4.808 1.716 1.604 0.8018 0.3017 -0.5159 Baa -0.0141 -1.886 -0.673 -0.629 -0.5458 0.5086 0.6659 7 C(13) Bbb 0.0005 0.071 0.025 0.024 0.7645 0.6276 0.1473 Bcc 0.0135 1.815 0.648 0.605 0.3430 -0.5895 0.7313 Baa -0.0073 -3.869 -1.380 -1.290 -0.6334 -0.2994 0.7136 8 H(1) Bbb -0.0037 -1.999 -0.713 -0.667 -0.1770 0.9537 0.2430 Bcc 0.0110 5.868 2.094 1.957 0.7533 -0.0276 0.6571 Baa -0.3496 -46.912 -16.740 -15.648 0.6936 0.4601 -0.5543 9 C(13) Bbb -0.3436 -46.109 -16.453 -15.380 0.4463 0.3295 0.8320 Bcc 0.6932 93.022 33.192 31.029 -0.5654 0.8245 -0.0232 Baa -0.1205 -64.270 -22.933 -21.438 -0.3494 -0.0660 0.9346 10 H(1) Bbb -0.1058 -56.452 -20.144 -18.830 0.8897 0.2893 0.3531 Bcc 0.2263 120.722 43.077 40.269 -0.2937 0.9550 -0.0424 Baa -0.0433 -23.127 -8.252 -7.714 0.8136 0.5541 -0.1762 11 H(1) Bbb -0.0033 -1.779 -0.635 -0.594 -0.5802 0.7545 -0.3068 Bcc 0.0467 24.906 8.887 8.308 -0.0370 0.3518 0.9353 Baa -0.0197 -2.648 -0.945 -0.883 0.6660 0.2879 0.6882 12 C(13) Bbb -0.0137 -1.839 -0.656 -0.614 0.7450 -0.3042 -0.5937 Bcc 0.0334 4.488 1.601 1.497 0.0384 0.9081 -0.4171 Baa -0.0077 -4.084 -1.457 -1.362 0.8598 0.3423 0.3788 13 H(1) Bbb -0.0060 -3.219 -1.149 -1.074 -0.4252 0.8908 0.1601 Bcc 0.0137 7.303 2.606 2.436 -0.2826 -0.2988 0.9115 Baa -0.0076 -4.053 -1.446 -1.352 0.1732 0.1125 0.9784 14 H(1) Bbb -0.0055 -2.938 -1.048 -0.980 -0.6856 0.7270 0.0377 Bcc 0.0131 6.991 2.495 2.332 0.7071 0.6773 -0.2030 Baa -0.0077 -4.085 -1.458 -1.363 0.4133 0.4314 0.8019 15 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 0.9046 -0.0935 -0.4159 Bcc 0.0095 5.086 1.815 1.697 -0.1044 0.8973 -0.4289 Baa -0.2313 16.739 5.973 5.583 0.6213 0.1613 0.7668 16 O(17) Bbb -0.1608 11.633 4.151 3.880 0.7669 -0.3263 -0.5526 Bcc 0.3921 -28.371 -10.124 -9.464 0.1611 0.9314 -0.3265 Baa -0.9344 67.612 24.126 22.553 0.9162 0.0651 -0.3953 17 O(17) Bbb -0.9155 66.243 23.637 22.096 0.3752 0.2067 0.9036 Bcc 1.8499 -133.855 -47.763 -44.649 -0.1406 0.9762 -0.1650 Baa -0.0038 -2.026 -0.723 -0.676 -0.0569 0.3180 0.9464 18 H(1) Bbb -0.0003 -0.183 -0.065 -0.061 0.5921 0.7740 -0.2245 Bcc 0.0041 2.209 0.788 0.737 0.8039 -0.5476 0.2323 Baa -0.0504 3.650 1.302 1.218 0.7068 -0.1782 0.6846 19 O(17) Bbb -0.0404 2.924 1.043 0.975 0.4709 0.8407 -0.2673 Bcc 0.0909 -6.574 -2.346 -2.193 -0.5279 0.5113 0.6781 Baa -0.0435 3.149 1.124 1.050 0.0875 0.2283 0.9697 20 O(17) Bbb -0.0268 1.937 0.691 0.646 0.0083 0.9732 -0.2299 Bcc 0.0703 -5.086 -1.815 -1.696 0.9961 -0.0282 -0.0833 --------------------------------------------------------------------------------- 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 ----1895.7281 -0.0009 0.0005 0.0007 0.5510 7.0350 Low frequencies --- 12.0104 34.5004 111.5624 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.3936976 23.4160990 79.2336496 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 -- -1895.7281 34.4597 111.5623 Red. masses -- 1.1120 3.7082 4.8108 Frc consts -- 2.3546 0.0026 0.0353 IR Inten -- 1134.7774 1.8562 2.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.24 0.05 -0.02 -0.05 2 1 0.00 0.00 0.00 -0.01 0.01 0.33 0.05 0.12 -0.19 3 1 -0.01 0.00 0.00 -0.06 -0.01 0.27 -0.10 0.00 0.05 4 1 0.00 0.00 0.00 -0.19 -0.06 0.23 0.19 -0.12 -0.06 5 6 -0.01 0.00 0.00 0.02 -0.02 0.08 0.04 -0.07 0.01 6 1 0.01 0.00 0.00 0.14 0.01 0.08 0.03 -0.13 0.01 7 6 0.00 0.01 0.00 0.03 -0.04 0.01 -0.04 -0.05 0.10 8 1 -0.01 0.00 0.00 0.07 -0.09 0.00 -0.13 0.01 0.13 9 6 0.04 -0.06 0.01 0.01 -0.04 0.04 -0.03 0.00 0.01 10 1 -0.27 0.95 -0.03 0.05 -0.04 -0.14 0.01 0.02 0.03 11 1 -0.07 0.09 -0.03 0.04 -0.20 0.09 0.03 0.07 -0.01 12 6 -0.01 0.01 0.00 -0.07 0.15 0.16 -0.13 -0.05 -0.12 13 1 0.01 0.00 0.00 -0.09 0.33 0.08 -0.17 -0.15 -0.08 14 1 0.00 -0.01 0.00 -0.07 0.14 0.17 -0.13 0.04 -0.21 15 1 0.01 0.01 -0.01 -0.13 0.15 0.34 -0.20 -0.10 -0.19 16 8 0.02 0.01 0.01 -0.04 -0.05 -0.04 0.07 -0.01 0.00 17 8 -0.02 -0.04 -0.01 0.05 -0.04 -0.17 0.05 0.02 0.02 18 1 0.00 0.00 0.00 0.12 0.06 -0.20 0.26 0.47 0.24 19 8 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.08 -0.19 0.20 20 8 0.00 0.00 0.00 0.05 0.05 -0.19 0.06 0.29 -0.17 4 5 6 A A A Frequencies -- 123.9825 189.9899 198.3685 Red. masses -- 3.3116 1.0922 1.8404 Frc consts -- 0.0300 0.0232 0.0427 IR Inten -- 2.3233 0.8718 2.6130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.12 -0.01 0.01 -0.01 -0.04 0.13 -0.03 2 1 -0.02 0.07 -0.28 -0.01 -0.02 0.04 -0.01 -0.14 0.33 3 1 -0.08 0.00 -0.06 0.01 0.00 -0.07 0.13 0.05 -0.47 4 1 0.17 -0.08 -0.13 -0.04 0.07 0.00 -0.29 0.58 0.03 5 6 -0.03 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.03 6 1 -0.15 0.02 -0.01 0.00 -0.03 0.00 -0.02 -0.04 0.02 7 6 0.03 -0.05 -0.06 0.01 -0.01 0.01 0.04 0.01 0.07 8 1 0.00 -0.06 -0.06 0.04 -0.02 0.00 0.04 0.01 0.07 9 6 0.04 -0.04 -0.10 0.00 -0.01 0.03 0.05 0.02 0.02 10 1 0.07 -0.05 -0.18 0.01 -0.02 0.03 0.03 -0.01 -0.01 11 1 0.10 -0.19 -0.06 -0.02 0.00 0.02 0.12 0.03 0.01 12 6 -0.16 0.21 -0.01 -0.05 0.00 0.00 -0.05 0.02 -0.07 13 1 -0.25 0.44 -0.14 0.41 -0.21 0.16 -0.20 0.03 -0.09 14 1 -0.14 0.24 -0.08 -0.27 0.48 0.20 0.01 0.00 -0.21 15 1 -0.28 0.18 0.27 -0.36 -0.26 -0.43 -0.06 0.03 0.03 16 8 -0.02 -0.13 0.12 0.00 0.00 -0.01 -0.02 -0.01 0.02 17 8 -0.03 -0.04 0.09 0.00 -0.02 -0.01 -0.02 -0.02 0.03 18 1 0.07 0.04 0.04 0.05 -0.03 -0.08 -0.04 -0.06 0.08 19 8 0.11 0.02 -0.03 0.03 0.02 -0.01 0.00 -0.04 0.04 20 8 0.05 0.05 0.09 0.02 0.00 0.01 0.06 -0.11 -0.08 7 8 9 A A A Frequencies -- 218.6925 259.6396 272.8881 Red. masses -- 1.2061 2.1276 2.5143 Frc consts -- 0.0340 0.0845 0.1103 IR Inten -- 77.9050 2.0913 31.1794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.03 -0.08 0.07 0.05 -0.11 -0.02 2 1 -0.01 0.09 -0.01 0.03 -0.36 0.52 0.01 -0.28 0.05 3 1 -0.07 0.03 0.13 0.25 -0.13 -0.23 0.21 -0.13 -0.16 4 1 -0.01 -0.08 0.01 -0.46 0.22 0.10 0.01 0.03 0.00 5 6 0.00 0.02 -0.02 0.03 -0.03 -0.09 -0.02 -0.04 0.04 6 1 0.00 0.07 -0.02 0.09 0.00 -0.09 0.01 -0.12 0.02 7 6 0.01 0.02 -0.05 -0.02 -0.02 -0.10 -0.02 -0.03 0.05 8 1 -0.02 0.04 -0.04 -0.06 0.01 -0.09 0.07 -0.09 0.03 9 6 0.01 0.01 -0.03 -0.03 -0.01 -0.07 -0.02 -0.06 0.09 10 1 0.00 0.00 -0.03 -0.01 0.00 0.03 0.02 -0.03 0.10 11 1 -0.01 -0.01 -0.03 -0.11 -0.01 -0.07 -0.02 -0.01 0.08 12 6 0.05 0.03 0.01 0.04 0.04 0.03 -0.13 -0.09 0.00 13 1 0.18 0.02 0.04 0.10 0.11 0.00 -0.34 -0.09 -0.03 14 1 -0.01 0.10 0.11 0.01 0.00 0.12 -0.04 -0.13 -0.18 15 1 0.00 -0.01 -0.07 0.06 0.06 0.06 -0.12 -0.06 0.13 16 8 -0.01 -0.02 0.01 0.07 0.02 -0.06 0.02 0.08 -0.05 17 8 -0.02 0.00 0.01 -0.05 0.00 0.12 0.02 -0.02 0.00 18 1 -0.39 0.21 0.82 0.11 0.11 -0.01 -0.35 0.19 0.54 19 8 0.00 -0.04 0.00 0.02 -0.05 -0.01 0.07 0.18 -0.09 20 8 0.01 -0.04 -0.04 -0.02 0.11 0.05 0.03 0.04 -0.02 10 11 12 A A A Frequencies -- 284.7761 338.8364 399.9382 Red. masses -- 3.2561 3.2645 5.0597 Frc consts -- 0.1556 0.2208 0.4768 IR Inten -- 0.4875 0.7940 3.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.08 -0.05 0.24 0.04 0.19 0.01 0.03 2 1 0.01 -0.27 0.14 0.10 0.57 0.05 0.11 -0.19 0.03 3 1 0.23 -0.07 -0.50 -0.44 0.23 0.07 0.42 0.00 -0.02 4 1 -0.04 0.44 -0.02 -0.05 0.21 0.03 0.20 0.05 0.03 5 6 -0.01 -0.03 0.08 0.11 -0.04 -0.02 0.08 0.13 0.02 6 1 -0.12 0.03 0.09 0.15 -0.04 -0.02 0.13 0.17 0.02 7 6 -0.05 -0.03 -0.02 0.01 -0.07 -0.06 -0.02 0.15 0.02 8 1 -0.06 -0.11 -0.03 0.09 -0.12 -0.08 -0.05 0.18 0.03 9 6 -0.06 0.00 -0.03 -0.05 -0.05 0.04 0.13 -0.07 -0.06 10 1 -0.05 0.07 -0.12 0.02 -0.02 0.12 0.13 -0.24 -0.04 11 1 -0.08 -0.03 -0.02 -0.14 -0.02 0.03 0.31 -0.19 -0.02 12 6 0.08 -0.03 0.04 -0.09 -0.07 0.02 0.02 0.06 -0.05 13 1 0.21 -0.05 0.07 -0.19 -0.07 0.01 0.07 0.13 -0.08 14 1 0.03 -0.08 0.19 -0.05 -0.09 -0.07 -0.02 0.22 -0.06 15 1 0.16 0.00 -0.06 -0.10 -0.06 0.08 -0.15 -0.05 0.00 16 8 -0.02 -0.14 0.17 0.14 -0.02 -0.03 -0.01 0.00 -0.02 17 8 0.14 0.08 -0.15 0.10 -0.04 0.06 0.03 -0.31 0.04 18 1 -0.10 0.14 0.15 -0.10 0.03 0.05 -0.18 0.04 -0.04 19 8 -0.04 0.02 -0.04 -0.01 -0.02 -0.13 -0.19 0.06 0.03 20 8 -0.10 0.10 0.04 -0.13 0.03 0.07 -0.20 0.04 -0.02 13 14 15 A A A Frequencies -- 457.8744 488.0848 523.4345 Red. masses -- 2.9778 4.2707 3.7617 Frc consts -- 0.3678 0.5994 0.6072 IR Inten -- 5.0453 0.2098 2.8760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.04 -0.08 -0.01 0.20 0.08 0.05 2 1 -0.02 0.13 -0.14 0.02 0.01 0.05 0.06 -0.08 -0.12 3 1 -0.23 -0.01 -0.17 -0.12 -0.07 0.02 0.32 0.06 -0.10 4 1 0.20 0.17 0.00 -0.11 -0.11 -0.02 0.44 0.20 0.06 5 6 -0.01 -0.16 0.17 0.05 -0.15 -0.04 0.05 0.06 0.15 6 1 0.08 -0.38 0.14 0.08 -0.28 -0.06 0.14 0.11 0.15 7 6 -0.04 -0.14 0.13 0.10 0.01 0.11 0.06 -0.09 -0.08 8 1 -0.13 -0.37 0.11 0.25 -0.02 0.09 0.12 -0.25 -0.11 9 6 0.04 -0.03 -0.14 0.06 0.28 0.17 -0.08 0.09 0.04 10 1 0.09 0.00 -0.12 -0.15 0.04 0.18 -0.11 -0.03 0.18 11 1 0.16 -0.07 -0.13 0.00 0.51 0.09 -0.32 0.27 -0.02 12 6 0.11 0.09 -0.03 0.07 0.13 -0.08 -0.02 0.01 0.01 13 1 0.31 0.24 -0.07 -0.08 -0.08 0.00 -0.07 -0.06 0.03 14 1 0.04 0.05 0.20 0.14 0.10 -0.24 0.01 -0.06 -0.02 15 1 0.14 0.11 0.01 0.15 0.15 -0.20 0.06 0.05 -0.03 16 8 0.02 0.11 -0.08 0.02 -0.21 -0.06 -0.14 0.06 -0.04 17 8 -0.05 0.01 0.04 -0.08 -0.05 -0.01 -0.15 -0.06 -0.04 18 1 -0.09 0.01 0.03 -0.11 0.05 0.05 0.13 0.06 0.08 19 8 -0.03 0.05 -0.02 -0.03 0.05 -0.06 0.08 -0.18 -0.10 20 8 -0.04 0.00 -0.02 -0.09 0.04 0.02 0.01 0.04 0.05 16 17 18 A A A Frequencies -- 557.6741 600.5956 835.6327 Red. masses -- 3.6320 3.6544 1.2958 Frc consts -- 0.6655 0.7767 0.5331 IR Inten -- 10.9207 7.5361 4.8898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.02 -0.16 -0.07 -0.05 0.02 0.01 0.00 2 1 -0.11 -0.14 -0.02 -0.18 -0.10 -0.06 0.04 0.01 0.04 3 1 0.05 -0.04 0.04 -0.13 -0.07 -0.05 0.05 0.02 0.05 4 1 -0.11 -0.12 -0.03 -0.15 -0.07 -0.05 -0.02 -0.02 0.00 5 6 -0.08 0.04 -0.01 -0.13 0.02 0.04 0.00 0.00 -0.02 6 1 -0.16 0.04 0.00 -0.25 0.04 0.04 -0.02 -0.02 -0.02 7 6 0.14 -0.05 0.01 0.00 -0.04 -0.04 0.03 -0.02 0.01 8 1 0.37 -0.03 -0.02 0.02 -0.08 -0.05 -0.02 -0.01 0.02 9 6 0.24 -0.08 0.10 -0.01 0.09 0.02 0.07 -0.06 -0.02 10 1 0.22 0.02 -0.18 0.06 -0.10 0.45 -0.07 -0.08 0.35 11 1 0.46 -0.29 0.16 -0.33 0.50 -0.10 -0.26 0.53 -0.20 12 6 0.03 -0.01 -0.01 0.03 0.08 -0.04 0.03 -0.06 0.00 13 1 -0.11 -0.05 -0.02 0.02 0.11 -0.05 0.05 0.32 -0.17 14 1 0.07 0.16 -0.24 0.04 0.07 -0.04 -0.07 0.18 0.06 15 1 -0.15 -0.12 0.03 0.04 0.10 0.01 -0.28 -0.18 0.40 16 8 -0.04 0.10 0.04 0.00 0.17 0.06 -0.03 -0.03 -0.01 17 8 -0.02 0.14 -0.01 0.22 -0.20 -0.01 -0.01 0.06 -0.01 18 1 0.00 0.09 0.06 0.06 0.02 0.03 -0.03 0.00 -0.01 19 8 -0.02 -0.14 -0.10 0.02 -0.07 -0.02 -0.01 0.02 0.03 20 8 -0.15 0.05 0.04 0.01 0.01 0.01 -0.03 0.00 -0.01 19 20 21 A A A Frequencies -- 884.9954 914.4151 959.1883 Red. masses -- 1.7475 2.0643 2.1953 Frc consts -- 0.8064 1.0170 1.1900 IR Inten -- 2.2813 4.5758 8.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 -0.10 0.07 0.03 -0.06 -0.07 -0.02 2 1 0.21 0.05 0.30 -0.45 -0.42 -0.32 -0.02 0.04 -0.05 3 1 0.24 0.15 0.37 0.46 0.09 0.07 -0.24 -0.11 -0.15 4 1 -0.37 -0.28 -0.08 0.24 -0.11 0.00 -0.01 0.05 0.00 5 6 0.00 0.04 -0.11 -0.08 0.13 0.03 0.07 -0.03 0.04 6 1 -0.30 -0.16 -0.13 0.11 0.05 0.02 0.13 0.05 0.05 7 6 0.01 -0.11 0.13 0.03 -0.04 0.07 0.15 0.13 0.03 8 1 0.09 -0.15 0.12 0.09 -0.09 0.05 0.30 0.16 0.01 9 6 -0.04 0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.06 -0.09 10 1 0.03 0.03 -0.05 -0.01 0.07 -0.06 -0.01 -0.01 -0.08 11 1 0.11 0.04 -0.04 0.06 0.09 -0.05 0.28 0.17 -0.13 12 6 -0.04 0.01 -0.02 -0.04 -0.02 -0.01 -0.12 -0.10 0.02 13 1 0.15 0.05 -0.02 0.11 0.05 -0.01 0.22 0.15 -0.05 14 1 -0.07 -0.18 0.23 -0.08 -0.14 0.20 -0.25 -0.32 0.51 15 1 0.17 0.13 -0.06 0.09 0.06 0.01 0.08 0.05 0.15 16 8 -0.03 0.03 0.05 0.07 -0.11 -0.11 0.01 0.04 0.04 17 8 0.00 -0.03 -0.01 0.05 0.02 0.05 -0.04 -0.03 -0.02 18 1 0.00 0.01 0.02 0.01 0.01 0.02 0.03 0.02 0.01 19 8 0.02 0.00 -0.03 0.01 -0.01 -0.01 0.03 -0.02 0.00 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.01 22 23 24 A A A Frequencies -- 972.6511 1031.9337 1069.7417 Red. masses -- 4.9516 4.8127 2.2458 Frc consts -- 2.7600 3.0196 1.5142 IR Inten -- 34.3370 17.7559 1.6902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.02 0.05 -0.06 0.05 -0.06 2 1 -0.04 -0.05 -0.02 0.07 0.12 -0.03 -0.15 -0.22 0.02 3 1 0.08 0.01 0.01 -0.15 -0.05 -0.12 0.25 0.11 0.21 4 1 0.01 -0.02 -0.01 0.16 0.19 0.08 -0.20 -0.29 -0.11 5 6 -0.01 0.00 0.00 -0.04 0.01 -0.04 0.05 -0.01 0.07 6 1 -0.02 0.10 0.01 0.03 0.08 -0.03 -0.03 -0.21 0.05 7 6 0.20 -0.16 -0.13 -0.28 0.08 0.10 -0.03 0.07 0.02 8 1 -0.06 -0.11 -0.07 -0.17 0.33 0.11 -0.25 -0.18 0.02 9 6 0.00 -0.01 -0.03 -0.01 0.02 0.07 -0.04 0.09 -0.07 10 1 0.13 -0.01 0.00 -0.18 0.04 0.11 -0.11 -0.05 -0.04 11 1 -0.51 -0.13 0.00 0.47 0.04 0.07 0.06 -0.14 -0.01 12 6 -0.04 0.05 0.04 0.03 0.00 -0.05 0.06 -0.06 0.08 13 1 -0.15 -0.34 0.21 0.11 0.20 -0.13 -0.25 -0.02 0.01 14 1 0.09 -0.14 -0.13 -0.04 0.08 0.07 0.08 0.27 -0.23 15 1 0.17 0.12 -0.31 -0.03 -0.01 0.12 -0.31 -0.27 0.16 16 8 0.01 0.02 0.01 -0.04 -0.03 -0.03 0.13 0.03 0.07 17 8 -0.02 0.00 -0.02 0.06 0.01 0.04 -0.10 -0.04 -0.07 18 1 -0.06 0.01 -0.10 0.25 0.07 0.00 0.08 0.02 0.01 19 8 0.17 0.13 0.26 0.33 -0.08 -0.02 0.06 -0.03 -0.02 20 8 -0.25 -0.03 -0.14 -0.19 -0.03 -0.09 -0.03 0.00 -0.01 25 26 27 A A A Frequencies -- 1082.2400 1109.1087 1117.2918 Red. masses -- 3.8274 2.6298 1.8634 Frc consts -- 2.6412 1.9060 1.3705 IR Inten -- 6.9862 7.3804 17.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.07 -0.10 -0.02 -0.05 0.05 0.05 0.02 2 1 -0.08 0.04 -0.15 -0.19 -0.15 -0.12 0.06 -0.01 0.11 3 1 -0.09 -0.06 -0.18 0.04 -0.02 -0.05 0.14 0.08 0.15 4 1 0.23 0.21 0.09 -0.07 -0.15 -0.07 0.02 -0.03 0.02 5 6 -0.06 0.06 -0.08 0.22 0.04 -0.02 -0.13 -0.10 0.07 6 1 0.05 0.40 -0.04 0.43 0.07 -0.01 -0.37 -0.29 0.04 7 6 -0.05 -0.12 0.01 0.05 0.01 0.09 0.08 0.12 -0.05 8 1 0.14 0.16 0.03 0.19 -0.01 0.08 0.27 0.15 -0.07 9 6 -0.03 -0.08 0.13 -0.15 -0.11 0.03 -0.07 -0.05 0.00 10 1 0.02 -0.27 0.25 -0.24 0.02 0.31 -0.34 -0.06 0.49 11 1 0.07 -0.01 0.11 -0.24 -0.43 0.14 0.05 -0.37 0.10 12 6 0.01 0.05 -0.12 0.08 0.06 -0.10 0.01 0.03 -0.06 13 1 0.27 0.26 -0.19 0.08 0.19 -0.16 0.09 0.10 -0.08 14 1 -0.05 -0.03 0.12 0.06 0.14 -0.11 -0.01 -0.01 0.02 15 1 0.16 0.16 0.00 -0.02 0.01 0.00 0.04 0.05 -0.02 16 8 0.24 0.03 0.13 -0.10 0.02 0.03 0.03 -0.01 -0.04 17 8 -0.18 -0.03 -0.14 0.02 0.02 0.01 0.02 0.02 0.00 18 1 -0.04 -0.01 0.00 0.02 0.01 0.02 0.02 0.01 0.01 19 8 -0.02 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 20 8 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1142.9380 1152.3709 1178.5918 Red. masses -- 1.6835 1.5363 2.2948 Frc consts -- 1.2957 1.2020 1.8781 IR Inten -- 9.2090 2.1552 14.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.00 -0.01 0.03 0.05 -0.12 -0.08 2 1 -0.02 -0.02 -0.02 -0.02 0.03 -0.06 0.30 0.26 0.17 3 1 -0.04 -0.01 -0.01 -0.01 -0.03 -0.08 -0.48 -0.11 0.00 4 1 -0.04 -0.03 -0.02 0.10 0.07 0.03 -0.40 0.10 -0.06 5 6 0.04 0.03 0.00 0.01 0.01 -0.06 -0.07 0.21 0.12 6 1 0.10 -0.05 0.00 0.03 0.16 -0.04 -0.07 0.34 0.14 7 6 -0.04 0.05 0.06 0.01 -0.12 -0.04 0.04 -0.01 0.06 8 1 -0.23 -0.01 0.07 -0.03 -0.16 -0.05 0.09 -0.23 0.03 9 6 0.13 -0.08 -0.08 0.00 0.12 -0.05 -0.05 0.00 -0.03 10 1 -0.16 -0.17 0.64 -0.38 0.12 0.48 -0.13 0.00 0.06 11 1 -0.03 0.08 -0.12 0.61 -0.24 0.06 -0.08 -0.14 0.01 12 6 -0.07 0.07 0.07 0.00 -0.04 0.04 0.03 0.00 0.00 13 1 -0.07 -0.31 0.24 -0.08 0.01 0.00 -0.07 0.01 -0.02 14 1 0.05 -0.23 -0.03 -0.02 0.05 0.02 0.03 0.09 -0.08 15 1 0.19 0.16 -0.31 -0.10 -0.09 0.09 -0.08 -0.07 0.03 16 8 0.01 -0.01 0.01 -0.03 0.01 0.00 0.06 -0.07 -0.08 17 8 -0.03 0.03 -0.03 0.03 -0.01 0.00 -0.01 0.01 0.01 18 1 0.04 0.01 0.02 -0.07 -0.02 -0.02 0.03 0.01 0.02 19 8 0.00 -0.02 -0.04 -0.03 0.03 0.03 0.00 -0.01 0.00 20 8 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1187.4595 1287.3364 1318.0886 Red. masses -- 2.3166 1.2911 1.2253 Frc consts -- 1.9246 1.2606 1.2542 IR Inten -- 1.3304 0.6791 5.7234 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.11 0.00 0.03 -0.05 -0.01 0.02 -0.02 2 1 -0.02 0.11 -0.14 0.02 -0.06 0.09 -0.01 -0.06 0.06 3 1 -0.05 -0.08 -0.20 0.06 0.06 0.12 0.05 0.03 0.04 4 1 0.36 0.28 0.15 -0.09 -0.10 -0.06 0.01 -0.07 -0.03 5 6 -0.08 0.00 -0.15 0.01 -0.05 0.05 0.03 -0.08 0.04 6 1 -0.17 -0.01 -0.15 0.15 0.30 0.10 -0.31 0.59 0.12 7 6 0.08 0.01 0.17 -0.06 -0.04 -0.02 0.05 -0.04 0.04 8 1 0.27 0.19 0.16 0.61 0.33 -0.06 -0.43 0.50 0.19 9 6 -0.08 0.00 -0.15 -0.05 -0.05 -0.04 0.01 0.02 -0.01 10 1 -0.02 0.01 -0.10 -0.01 -0.02 -0.03 0.00 0.03 0.02 11 1 -0.27 -0.03 -0.14 0.30 0.34 -0.16 -0.10 -0.11 0.04 12 6 0.06 0.01 0.08 0.02 0.03 0.05 0.00 -0.01 -0.01 13 1 -0.28 -0.16 0.11 -0.10 -0.07 0.07 0.00 -0.01 -0.01 14 1 0.13 0.14 -0.24 0.10 0.04 -0.17 -0.02 -0.01 0.05 15 1 -0.18 -0.16 -0.06 -0.02 -0.02 -0.15 -0.02 -0.01 0.05 16 8 0.01 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.04 0.02 0.03 -0.03 -0.01 -0.01 -0.04 -0.01 -0.02 19 8 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 0.00 -0.04 20 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1348.2475 1387.2739 1397.2001 Red. masses -- 1.2490 1.3363 1.3523 Frc consts -- 1.3376 1.5153 1.5555 IR Inten -- 0.5522 5.1504 5.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.00 -0.02 0.03 0.00 0.02 0.00 2 1 0.11 0.06 0.11 -0.10 -0.05 -0.17 -0.02 -0.06 0.01 3 1 0.05 0.04 0.17 -0.13 -0.05 -0.11 -0.01 0.01 0.00 4 1 -0.04 0.06 -0.03 -0.11 0.00 0.03 -0.01 -0.05 -0.01 5 6 -0.11 0.01 0.01 0.09 0.09 0.05 0.02 -0.03 0.00 6 1 0.72 -0.25 -0.02 -0.41 -0.51 -0.03 -0.05 0.17 0.02 7 6 0.02 -0.05 0.00 -0.04 -0.07 -0.03 -0.10 -0.01 0.02 8 1 -0.10 0.48 0.10 0.15 0.51 0.03 0.49 -0.06 -0.08 9 6 0.02 0.05 -0.02 0.01 0.02 -0.01 0.10 0.07 -0.04 10 1 0.02 0.03 0.05 0.01 0.03 0.02 0.00 0.01 0.04 11 1 -0.14 -0.17 0.04 -0.05 -0.05 0.01 -0.41 -0.31 0.09 12 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.06 13 1 -0.01 -0.02 -0.01 0.00 -0.03 0.01 -0.02 -0.29 0.10 14 1 -0.03 0.01 0.06 -0.01 0.00 0.01 -0.07 -0.18 0.28 15 1 -0.03 -0.02 0.08 -0.01 0.00 0.04 -0.19 -0.06 0.32 16 8 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.02 -0.03 -0.36 -0.09 -0.15 0.21 0.05 0.09 19 8 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 20 8 0.00 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1407.1977 1417.7352 1428.4632 Red. masses -- 1.1772 1.3618 1.3377 Frc consts -- 1.3735 1.6127 1.6082 IR Inten -- 45.7997 9.9920 26.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.12 0.07 0.05 2 1 -0.07 -0.09 -0.09 0.06 0.06 0.10 -0.25 -0.40 -0.33 3 1 -0.13 -0.01 -0.04 0.11 0.01 0.05 -0.44 0.00 -0.21 4 1 -0.10 -0.02 0.01 0.11 0.02 -0.01 -0.46 -0.27 -0.01 5 6 0.02 0.02 0.01 0.01 -0.02 0.00 -0.05 -0.04 -0.03 6 1 -0.07 -0.16 -0.01 -0.02 0.15 0.02 0.19 0.14 0.00 7 6 0.00 -0.04 -0.02 -0.05 0.01 0.03 0.01 0.01 0.02 8 1 0.00 0.23 0.02 0.24 -0.09 -0.03 -0.01 -0.08 0.01 9 6 0.01 0.01 -0.01 0.07 0.05 -0.03 0.01 0.01 -0.01 10 1 0.02 0.03 0.02 0.01 0.02 0.04 0.01 0.00 0.01 11 1 0.00 -0.02 0.00 -0.30 -0.22 0.05 -0.05 -0.04 0.01 12 6 -0.02 -0.04 0.03 -0.06 -0.10 0.06 -0.01 -0.01 0.01 13 1 0.04 0.17 -0.06 0.13 0.41 -0.17 0.00 0.06 -0.03 14 1 -0.01 0.14 -0.12 -0.05 0.33 -0.26 -0.01 0.05 -0.03 15 1 0.15 0.06 -0.11 0.40 0.16 -0.24 0.05 0.02 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.78 0.18 0.33 -0.22 -0.05 -0.09 -0.19 -0.04 -0.08 19 8 -0.04 0.05 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1488.1066 1495.0661 1497.0831 Red. masses -- 1.0430 1.0554 1.0464 Frc consts -- 1.3608 1.3899 1.3817 IR Inten -- 3.9073 5.9318 7.4039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 2 1 0.00 -0.03 0.04 -0.02 0.03 -0.09 0.05 -0.38 0.55 3 1 -0.02 0.00 0.00 0.04 0.01 0.06 -0.42 -0.01 -0.12 4 1 0.04 -0.02 0.00 -0.08 0.08 0.01 0.49 -0.29 -0.05 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 6 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.08 -0.03 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 9 6 0.02 0.02 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 10 1 0.06 0.02 0.03 -0.05 0.00 -0.03 0.00 0.00 0.00 11 1 -0.08 -0.06 0.04 -0.04 -0.04 0.02 0.01 0.00 0.00 12 6 0.03 0.01 0.03 -0.05 0.02 0.03 -0.01 0.00 0.00 13 1 -0.30 0.41 -0.23 0.61 0.13 0.05 0.11 -0.01 0.02 14 1 0.04 -0.39 0.26 0.28 -0.42 -0.46 0.04 -0.04 -0.09 15 1 -0.28 -0.27 -0.54 -0.28 -0.15 0.06 -0.03 -0.01 0.05 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 -0.01 0.00 -0.01 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 -- 1504.7070 1590.7326 3022.5645 Red. masses -- 1.0461 1.0630 1.0454 Frc consts -- 1.3955 1.5847 5.6270 IR Inten -- 8.8912 14.1725 15.4203 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.16 -0.39 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 3 1 -0.27 0.11 0.63 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.05 0.57 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 7 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 1 -0.01 -0.05 -0.01 0.02 -0.03 -0.01 0.00 -0.01 0.04 9 6 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.84 0.30 0.42 0.00 0.01 0.00 11 1 0.01 0.01 0.00 0.10 -0.08 0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.05 0.03 13 1 -0.04 -0.01 0.00 0.04 -0.02 0.01 0.05 -0.18 -0.34 14 1 -0.02 0.03 0.03 0.02 0.01 -0.05 0.29 0.07 0.12 15 1 0.02 0.01 0.00 -0.03 -0.02 0.06 -0.47 0.72 -0.11 16 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 -0.01 -0.01 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 -- 3047.7800 3060.3155 3066.3591 Red. masses -- 1.0833 1.0853 1.0391 Frc consts -- 5.9290 5.9888 5.7563 IR Inten -- 0.4801 28.8921 18.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.03 -0.03 2 1 -0.01 0.01 0.00 -0.05 0.02 0.02 0.34 -0.16 -0.15 3 1 0.00 -0.02 0.00 0.00 -0.07 0.02 -0.02 0.56 -0.12 4 1 0.00 -0.01 0.06 0.01 0.03 -0.20 -0.01 -0.10 0.67 5 6 0.00 -0.01 0.06 0.00 0.01 -0.06 0.00 0.00 -0.01 6 1 0.01 0.08 -0.69 -0.01 -0.09 0.69 0.00 -0.02 0.16 7 6 -0.01 0.01 -0.06 -0.01 0.01 -0.06 0.00 0.00 -0.01 8 1 0.10 -0.10 0.70 0.10 -0.10 0.67 0.02 -0.02 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.01 -0.03 0.00 -0.01 -0.05 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.03 0.00 0.01 -0.01 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 -- 3097.0236 3122.2372 3140.3908 Red. masses -- 1.0894 1.0867 1.1022 Frc consts -- 6.1565 6.2415 6.4046 IR Inten -- 10.6631 6.2372 18.4680 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 -0.01 -0.06 0.07 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.06 -0.03 3 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.70 -0.13 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.08 -0.63 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.09 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 0.01 -0.01 0.05 0.00 0.00 -0.01 9 6 0.00 0.00 0.01 0.00 -0.02 -0.07 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.04 -0.12 0.01 0.27 0.86 0.00 0.02 0.07 12 6 0.06 -0.05 -0.04 0.03 0.00 0.02 -0.01 -0.01 -0.01 13 1 -0.08 0.33 0.69 0.02 -0.05 -0.09 -0.02 0.05 0.10 14 1 -0.36 -0.12 -0.15 -0.35 -0.10 -0.14 0.15 0.04 0.06 15 1 -0.25 0.39 -0.07 -0.05 0.08 -0.01 0.00 -0.01 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 52 53 54 A A A Frequencies -- 3141.3601 3173.0358 3835.3008 Red. masses -- 1.0998 1.1000 1.0685 Frc consts -- 6.3946 6.5250 9.2605 IR Inten -- 20.9441 4.3705 43.9323 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.06 0.05 0.04 0.00 0.00 0.00 2 1 -0.02 0.01 0.01 0.77 -0.34 -0.32 0.00 0.00 0.00 3 1 0.01 -0.15 0.03 0.00 -0.34 0.08 0.00 0.00 0.00 4 1 0.00 -0.02 0.14 -0.01 0.04 -0.22 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 -0.03 0.00 0.00 0.00 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 0.00 0.11 0.37 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.21 0.43 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.67 0.19 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.05 -0.01 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 -0.13 0.93 -0.33 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 0.01 -0.06 0.02 ------------------- - 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 -- 1015.046421235.350472030.94590 X 0.94765 0.31929 0.00313 Y -0.31923 0.94759 -0.01295 Z -0.00710 0.01127 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08533 0.07011 0.04265 Rotational constants (GHZ): 1.77799 1.46091 0.88862 1 imaginary frequencies ignored. Zero-point vibrational energy 418531.2 (Joules/Mol) 100.03137 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.58 160.51 178.38 273.35 285.41 (Kelvin) 314.65 373.56 392.62 409.73 487.51 575.42 658.78 702.24 753.10 802.37 864.12 1202.29 1273.31 1315.64 1380.06 1399.43 1484.72 1539.12 1557.10 1595.76 1607.53 1644.43 1658.00 1695.73 1708.49 1852.19 1896.43 1939.83 1995.98 2010.26 2024.64 2039.80 2055.24 2141.05 2151.06 2153.97 2164.94 2288.71 4348.79 4385.07 4403.11 4411.80 4455.92 4492.20 4518.32 4519.71 4565.29 5518.14 Zero-point correction= 0.159410 (Hartree/Particle) Thermal correction to Energy= 0.169842 Thermal correction to Enthalpy= 0.170786 Thermal correction to Gibbs Free Energy= 0.122852 Sum of electronic and zero-point Energies= -497.657285 Sum of electronic and thermal Energies= -497.646854 Sum of electronic and thermal Enthalpies= -497.645909 Sum of electronic and thermal Free Energies= -497.693843 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.577 37.655 100.885 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.322 Vibrational 104.800 31.694 29.571 Vibration 1 0.594 1.983 5.555 Vibration 2 0.607 1.940 3.242 Vibration 3 0.610 1.929 3.037 Vibration 4 0.633 1.854 2.228 Vibration 5 0.637 1.842 2.148 Vibration 6 0.646 1.813 1.970 Vibration 7 0.668 1.746 1.664 Vibration 8 0.676 1.723 1.578 Vibration 9 0.683 1.702 1.505 Vibration 10 0.719 1.598 1.218 Vibration 11 0.766 1.470 0.963 Vibration 12 0.816 1.343 0.772 Vibration 13 0.844 1.276 0.689 Vibration 14 0.878 1.198 0.602 Vibration 15 0.913 1.123 0.528 Vibration 16 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.310407D-56 -56.508068 -130.114636 Total V=0 0.653653D+17 16.815347 38.718767 Vib (Bot) 0.440347D-70 -70.356205 -162.001149 Vib (Bot) 1 0.600662D+01 0.778630 1.792863 Vib (Bot) 2 0.183524D+01 0.263692 0.607174 Vib (Bot) 3 0.164673D+01 0.216623 0.498794 Vib (Bot) 4 0.105343D+01 0.022606 0.052052 Vib (Bot) 5 0.100580D+01 0.002512 0.005784 Vib (Bot) 6 0.904978D+00 -0.043362 -0.099845 Vib (Bot) 7 0.748215D+00 -0.125974 -0.290065 Vib (Bot) 8 0.707161D+00 -0.150482 -0.346497 Vib (Bot) 9 0.673421D+00 -0.171713 -0.395385 Vib (Bot) 10 0.548410D+00 -0.260894 -0.600731 Vib (Bot) 11 0.445680D+00 -0.350977 -0.808154 Vib (Bot) 12 0.372125D+00 -0.429311 -0.988524 Vib (Bot) 13 0.340275D+00 -0.468170 -1.078002 Vib (Bot) 14 0.307402D+00 -0.512293 -1.179598 Vib (Bot) 15 0.279329D+00 -0.553885 -1.275367 Vib (Bot) 16 0.248467D+00 -0.604731 -1.392444 Vib (V=0) 0.927279D+03 2.967210 6.832254 Vib (V=0) 1 0.652740D+01 0.814740 1.876009 Vib (V=0) 2 0.240213D+01 0.380597 0.876356 Vib (V=0) 3 0.222097D+01 0.346542 0.797943 Vib (V=0) 4 0.166607D+01 0.221693 0.510467 Vib (V=0) 5 0.162323D+01 0.210379 0.484415 Vib (V=0) 6 0.153392D+01 0.185802 0.427825 Vib (V=0) 7 0.139990D+01 0.146098 0.336403 Vib (V=0) 8 0.136607D+01 0.135473 0.311938 Vib (V=0) 9 0.133875D+01 0.126698 0.291734 Vib (V=0) 10 0.124213D+01 0.094166 0.216826 Vib (V=0) 11 0.116980D+01 0.068111 0.156832 Vib (V=0) 12 0.112328D+01 0.050488 0.116253 Vib (V=0) 13 0.110480D+01 0.043285 0.099667 Vib (V=0) 14 0.108694D+01 0.036205 0.083365 Vib (V=0) 15 0.107273D+01 0.030492 0.070211 Vib (V=0) 16 0.105833D+01 0.024622 0.056695 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.571260D+06 5.756834 13.255599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001855 -0.000001469 0.000000055 2 1 -0.000001061 0.000004107 0.000002047 3 1 -0.000000577 -0.000000587 -0.000000462 4 1 -0.000000714 -0.000000044 -0.000000481 5 6 -0.000009938 0.000000486 0.000001001 6 1 0.000001517 0.000000721 0.000000359 7 6 0.000007002 -0.000011613 -0.000004013 8 1 0.000002111 0.000000654 -0.000002901 9 6 -0.000005364 0.000004683 -0.000007557 10 1 0.000001937 -0.000012310 0.000006474 11 1 0.000005324 -0.000005586 0.000000559 12 6 0.000000196 -0.000000093 -0.000000432 13 1 0.000001376 -0.000001627 -0.000001307 14 1 0.000001117 -0.000000405 0.000000089 15 1 -0.000000250 -0.000000485 -0.000001460 16 8 -0.000009630 -0.000006541 -0.000010372 17 8 0.000014583 0.000016462 0.000010119 18 1 0.000004760 0.000002481 0.000004614 19 8 -0.000091324 0.000016405 -0.000030591 20 8 0.000080789 -0.000005237 0.000034260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091324 RMS 0.000017736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092935 RMS 0.000011116 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 --- -0.19434 0.00102 0.00222 0.00271 0.00587 Eigenvalues --- 0.00793 0.01032 0.02560 0.03268 0.03679 Eigenvalues --- 0.04356 0.04459 0.04523 0.05627 0.05725 Eigenvalues --- 0.05740 0.06333 0.07090 0.07288 0.09989 Eigenvalues --- 0.12129 0.12148 0.12850 0.13447 0.14404 Eigenvalues --- 0.15044 0.15155 0.16545 0.17924 0.18755 Eigenvalues --- 0.19483 0.22697 0.24963 0.27000 0.28289 Eigenvalues --- 0.29468 0.30253 0.31475 0.32377 0.33007 Eigenvalues --- 0.33270 0.33625 0.34144 0.34188 0.34572 Eigenvalues --- 0.34616 0.34885 0.35064 0.35790 0.43322 Eigenvalues --- 0.52738 0.53883 0.72716 1.61350 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D25 1 -0.94267 0.18120 0.08499 0.06793 0.06348 A18 D21 D31 D35 D26 1 -0.06236 -0.05962 -0.05921 0.05883 -0.05688 Angle between quadratic step and forces= 73.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019293 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 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R2 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.85626 0.00000 0.00000 -0.00001 -0.00001 2.85626 R5 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R6 2.93240 0.00000 0.00000 -0.00001 -0.00001 2.93239 R7 2.68135 -0.00001 0.00000 -0.00003 -0.00003 2.68133 R8 2.06627 0.00000 0.00000 -0.00001 -0.00001 2.06626 R9 2.84758 0.00000 0.00000 0.00001 0.00001 2.84759 R10 2.69883 -0.00002 0.00000 -0.00006 -0.00006 2.69877 R11 2.05695 0.00000 0.00000 0.00000 0.00000 2.05695 R12 2.83525 0.00000 0.00000 -0.00001 -0.00001 2.83525 R13 2.21328 0.00001 0.00000 -0.00009 -0.00009 2.21319 R14 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R15 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 R16 2.06961 0.00000 0.00000 0.00000 0.00000 2.06961 R17 2.62312 -0.00002 0.00000 -0.00003 -0.00003 2.62309 R18 1.81835 0.00000 0.00000 0.00000 0.00000 1.81836 R19 2.69713 0.00009 0.00000 0.00028 0.00028 2.69741 A1 1.90436 0.00000 0.00000 -0.00002 -0.00002 1.90434 A2 1.89192 0.00000 0.00000 0.00000 0.00000 1.89192 A3 1.92264 0.00000 0.00000 0.00003 0.00003 1.92266 A4 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A5 1.91324 0.00000 0.00000 -0.00001 -0.00001 1.91324 A6 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A7 1.94171 0.00000 0.00000 -0.00002 -0.00002 1.94169 A8 2.00146 0.00001 0.00000 -0.00001 -0.00001 2.00144 A9 1.85988 -0.00001 0.00000 0.00000 0.00000 1.85987 A10 1.88708 0.00000 0.00000 -0.00001 -0.00001 1.88708 A11 1.90281 0.00000 0.00000 0.00002 0.00002 1.90283 A12 1.86758 0.00000 0.00000 0.00002 0.00002 1.86760 A13 1.89548 0.00000 0.00000 0.00000 0.00000 1.89549 A14 1.94982 0.00000 0.00000 -0.00001 -0.00001 1.94981 A15 1.95152 0.00000 0.00000 -0.00002 -0.00002 1.95150 A16 1.92742 0.00000 0.00000 0.00001 0.00001 1.92744 A17 1.90272 0.00000 0.00000 0.00002 0.00002 1.90274 A18 1.83626 0.00000 0.00000 0.00000 0.00000 1.83626 A19 1.95887 0.00000 0.00000 -0.00001 -0.00001 1.95886 A20 2.05588 0.00000 0.00000 0.00002 0.00002 2.05590 A21 2.01433 0.00000 0.00000 -0.00001 -0.00001 2.01433 A22 1.94003 0.00000 0.00000 0.00000 0.00000 1.94003 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.92233 0.00000 0.00000 0.00000 0.00000 1.92233 A25 1.89378 0.00000 0.00000 0.00000 0.00000 1.89379 A26 1.87875 0.00000 0.00000 0.00001 0.00001 1.87876 A27 1.87989 0.00000 0.00000 -0.00001 -0.00001 1.87987 A28 1.89366 0.00000 0.00000 0.00000 0.00000 1.89366 A29 1.75554 -0.00001 0.00000 0.00001 0.00001 1.75555 A30 1.90560 0.00002 0.00000 0.00003 0.00003 1.90564 A31 1.76094 0.00001 0.00000 -0.00002 -0.00002 1.76093 D1 -1.03533 0.00000 0.00000 -0.00011 -0.00011 -1.03544 D2 1.11299 0.00000 0.00000 -0.00015 -0.00015 1.11284 D3 -3.10739 0.00000 0.00000 -0.00013 -0.00013 -3.10752 D4 1.06040 0.00000 0.00000 -0.00013 -0.00013 1.06027 D5 -3.07447 0.00000 0.00000 -0.00016 -0.00016 -3.07463 D6 -1.01167 0.00000 0.00000 -0.00014 -0.00014 -1.01181 D7 -3.12789 0.00000 0.00000 -0.00013 -0.00013 -3.12802 D8 -0.97958 0.00000 0.00000 -0.00016 -0.00016 -0.97974 D9 1.08323 0.00000 0.00000 -0.00014 -0.00014 1.08309 D10 0.80656 0.00000 0.00000 0.00007 0.00007 0.80663 D11 2.93663 0.00000 0.00000 0.00008 0.00008 2.93671 D12 -1.29370 0.00000 0.00000 0.00005 0.00005 -1.29365 D13 2.98394 0.00000 0.00000 0.00003 0.00003 2.98397 D14 -1.16918 0.00000 0.00000 0.00004 0.00004 -1.16914 D15 0.88367 0.00000 0.00000 0.00001 0.00001 0.88369 D16 -1.25189 0.00000 0.00000 0.00006 0.00006 -1.25183 D17 0.87818 0.00001 0.00000 0.00007 0.00007 0.87825 D18 2.93103 0.00000 0.00000 0.00005 0.00005 2.93108 D19 2.90669 0.00000 0.00000 0.00000 0.00000 2.90669 D20 0.80935 0.00001 0.00000 0.00002 0.00002 0.80937 D21 -1.22763 0.00001 0.00000 0.00000 0.00000 -1.22764 D22 1.51592 0.00000 0.00000 0.00001 0.00001 1.51593 D23 -2.36407 0.00000 0.00000 0.00000 0.00000 -2.36407 D24 -2.65567 0.00000 0.00000 0.00001 0.00001 -2.65565 D25 -0.25247 0.00000 0.00000 0.00000 0.00000 -0.25247 D26 -0.60500 0.00000 0.00000 0.00004 0.00004 -0.60496 D27 1.79820 0.00000 0.00000 0.00003 0.00003 1.79823 D28 1.35338 0.00001 0.00000 0.00030 0.00030 1.35369 D29 -0.74265 0.00000 0.00000 0.00030 0.00030 -0.74235 D30 -2.80999 0.00000 0.00000 0.00027 0.00027 -2.80972 D31 0.96416 0.00000 0.00000 -0.00029 -0.00029 0.96387 D32 3.08019 0.00000 0.00000 -0.00029 -0.00029 3.07990 D33 -1.11657 0.00000 0.00000 -0.00030 -0.00030 -1.11688 D34 -2.93863 0.00000 0.00000 -0.00031 -0.00031 -2.93894 D35 -0.82261 0.00000 0.00000 -0.00030 -0.00030 -0.82291 D36 1.26382 0.00000 0.00000 -0.00032 -0.00032 1.26350 D37 0.93459 0.00001 0.00000 -0.00002 -0.00002 0.93457 D38 1.96814 -0.00001 0.00000 -0.00065 -0.00065 1.96749 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000866 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-1.843613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0863 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5115 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5518 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4189 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5069 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4282 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5004 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1712 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0952 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3881 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4273 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.1119 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3991 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.159 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7857 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6207 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7264 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2516 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.6751 -DE/DX = 0.0 ! ! A9 A(1,5,16) 106.5631 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1219 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0232 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.0042 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6033 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.7167 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.8139 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4333 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.0181 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.2102 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.2352 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.7933 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.4129 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.1553 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5377 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.1415 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.5059 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6447 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7096 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.4987 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.5851 -DE/DX = 0.0 ! ! A30 A(7,19,20) 109.1831 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.8947 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.3199 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 63.7694 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -178.0405 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.7565 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -176.1542 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -57.9641 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.2149 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -56.1256 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 62.0645 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 46.2126 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 168.2565 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -74.1238 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 170.9671 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -66.989 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 50.6307 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -71.728 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 50.3159 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 167.9356 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 166.5408 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 46.3726 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.3382 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) 86.8556 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -135.4511 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) -152.1585 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -14.4653 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -34.664 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 103.0293 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 77.5431 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -42.5506 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -161.0007 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 55.2423 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 176.4817 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -63.9749 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -168.3713 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -47.1319 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 72.4115 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.5483 -DE/DX = 0.0 ! ! 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