Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307054/Gau-10056.inp" -scrdir="/scratch/10307054/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10061. 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 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p08-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M008 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.39932 1.44411 -1.66694 6 -1.45512 1.4668 -0.572 1 -1.13605 2.45926 -0.23295 1 -2.49757 1.32773 -0.26908 6 -0.56352 0.38012 0.03984 6 0.89182 0.53024 -0.46491 1 1.22839 1.54223 -0.19215 1 0.85953 0.52201 -1.57173 6 1.87254 -0.48411 0.03257 1 1.52493 -1.50191 0.18883 6 3.34117 -0.22533 -0.04999 1 3.5984 0.78121 0.31182 1 3.71717 -0.28327 -1.08915 1 3.91554 -0.95315 0.53474 6 -0.64633 0.3806 1.56968 1 -0.27989 1.33536 1.96537 1 -0.03601 -0.42325 1.99177 1 -1.6804 0.24521 1.89927 8 -0.93125 -0.92395 -0.48566 8 -2.28533 -1.25768 -0.05005 1 -2.72546 -1.33248 -0.91528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0962 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.533 estimate D2E/DX2 ! ! R5 R(5,6) 1.5477 estimate D2E/DX2 ! ! R6 R(5,15) 1.5321 estimate D2E/DX2 ! ! R7 R(5,19) 1.4533 estimate D2E/DX2 ! ! R8 R(6,7) 1.1008 estimate D2E/DX2 ! ! R9 R(6,8) 1.1073 estimate D2E/DX2 ! ! R10 R(6,9) 1.4961 estimate D2E/DX2 ! ! R11 R(9,10) 1.0868 estimate D2E/DX2 ! ! R12 R(9,11) 1.4935 estimate D2E/DX2 ! ! R13 R(11,12) 1.1001 estimate D2E/DX2 ! ! R14 R(11,13) 1.1066 estimate D2E/DX2 ! ! R15 R(11,14) 1.0961 estimate D2E/DX2 ! ! R16 R(15,16) 1.0965 estimate D2E/DX2 ! ! R17 R(15,17) 1.094 estimate D2E/DX2 ! ! R18 R(15,18) 1.0937 estimate D2E/DX2 ! ! R19 R(19,20) 1.4611 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2244 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7963 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7468 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.8589 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.4275 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.697 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3635 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.5225 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.157 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1142 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.9492 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.3453 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2092 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3283 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.2447 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.2731 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9067 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.27 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.236 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.5798 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.9943 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.7328 estimate D2E/DX2 ! ! A23 A(9,11,13) 112.1442 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7597 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.0996 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.0323 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.746 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.0314 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.7862 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6075 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.3075 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.3599 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.6763 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.3698 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.8777 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.6443 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.0442 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -56.1641 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.2202 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.0913 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.0286 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.4036 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.2849 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 64.5952 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.7484 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -54.9273 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.8764 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -67.2266 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.9023 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 56.1486 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 174.7655 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 62.0898 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -61.8592 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -62.4324 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 177.8309 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.2559 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 61.9009 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -57.8358 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -178.4108 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 174.7953 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 55.0586 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.5164 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -65.1342 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 177.6997 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.4334 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 34.9475 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -162.0335 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 156.9103 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -40.0707 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -87.4701 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 75.5489 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 46.9336 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -72.0473 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 168.1259 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -150.1742 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 90.8449 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -28.9819 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 118.8019 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.399316 1.444112 -1.666935 2 6 0 -1.455121 1.466804 -0.572000 3 1 0 -1.136050 2.459255 -0.232953 4 1 0 -2.497572 1.327731 -0.269080 5 6 0 -0.563519 0.380121 0.039844 6 6 0 0.891821 0.530242 -0.464908 7 1 0 1.228389 1.542233 -0.192148 8 1 0 0.859533 0.522005 -1.571726 9 6 0 1.872535 -0.484111 0.032568 10 1 0 1.524925 -1.501909 0.188832 11 6 0 3.341172 -0.225325 -0.049991 12 1 0 3.598397 0.781207 0.311818 13 1 0 3.717165 -0.283266 -1.089152 14 1 0 3.915540 -0.953148 0.534742 15 6 0 -0.646330 0.380600 1.569677 16 1 0 -0.279892 1.335361 1.965369 17 1 0 -0.036014 -0.423248 1.991773 18 1 0 -1.680404 0.245209 1.899266 19 8 0 -0.931245 -0.923952 -0.485661 20 8 0 -2.285329 -1.257680 -0.050048 21 1 0 -2.725455 -1.332478 -0.915278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096591 0.000000 3 H 1.776550 1.096229 0.000000 4 H 1.781491 1.094443 1.770704 0.000000 5 C 2.178010 1.533032 2.173708 2.175766 0.000000 6 C 2.743964 2.529180 2.808408 3.487452 1.547684 7 H 3.014873 2.711310 2.536369 3.732923 2.148315 8 H 2.441668 2.692530 3.086681 3.690018 2.154615 9 C 4.160693 3.904467 4.217284 4.740422 2.584823 10 H 4.546878 4.274669 4.790565 4.939335 2.815286 11 C 5.279560 5.112751 5.223597 6.045735 3.952372 12 H 5.415906 5.175831 5.052485 6.147924 4.190034 13 H 5.431026 5.484773 5.639875 6.472309 4.476491 14 H 6.232330 5.993751 6.144299 6.853944 4.699415 15 C 3.489083 2.533922 2.794657 2.775821 1.532073 16 H 3.802443 2.799407 2.613190 3.148162 2.168081 17 H 4.328021 3.486989 3.803723 3.773149 2.175705 18 H 3.772820 2.765900 3.121647 2.557605 2.173266 19 O 2.687420 2.449003 3.398808 2.751429 1.453267 20 O 3.270936 2.895599 3.894856 2.603339 2.378046 21 H 3.167505 3.093149 4.167615 2.747037 2.918770 6 7 8 9 10 6 C 0.000000 7 H 1.100819 0.000000 8 H 1.107319 1.755037 0.000000 9 C 1.496060 2.138105 2.147604 0.000000 10 H 2.226619 3.082188 2.763791 1.086814 0.000000 11 C 2.596605 2.758319 3.005447 1.493546 2.232814 12 H 2.826984 2.539701 3.334112 2.158150 3.086589 13 H 3.005669 3.214198 3.007890 2.168238 2.815004 14 H 3.513207 3.738459 3.994053 2.155468 2.477061 15 C 2.554963 2.822763 3.486550 3.074916 3.188247 16 H 2.815559 2.640566 3.804061 3.417476 3.803097 17 H 2.793797 3.198647 3.793947 2.735827 2.617372 18 H 3.505268 3.810165 4.309951 4.079197 4.031394 19 O 2.332098 3.291236 2.545037 2.884996 2.611847 20 O 3.669204 4.495099 3.920834 4.230020 3.825539 21 H 4.093561 4.941636 4.089275 4.770708 4.394712 11 12 13 14 15 11 C 0.000000 12 H 1.100081 0.000000 13 H 1.106609 1.763498 0.000000 14 H 1.096147 1.777150 1.767803 0.000000 15 C 4.346337 4.445267 5.152687 4.864220 0.000000 16 H 4.428264 4.252346 5.284555 4.988549 1.096548 17 H 3.951374 4.181137 4.857782 4.244822 1.093994 18 H 5.407146 5.538323 6.192227 5.883245 1.093741 19 O 4.351027 4.905221 4.731004 4.953120 2.451009 20 O 5.720426 6.237487 6.169210 6.235824 2.827329 21 H 6.227236 6.779715 6.529811 6.808029 3.665024 16 17 18 19 20 16 H 0.000000 17 H 1.775635 0.000000 18 H 1.776017 1.777473 0.000000 19 O 3.396514 2.681384 2.759720 0.000000 20 O 3.848057 3.150354 2.534647 1.461053 0.000000 21 H 4.625610 4.063341 3.391590 1.889617 0.973616 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.399316 1.444112 -1.666935 2 6 0 -1.455121 1.466804 -0.572000 3 1 0 -1.136050 2.459255 -0.232953 4 1 0 -2.497572 1.327731 -0.269080 5 6 0 -0.563519 0.380121 0.039844 6 6 0 0.891821 0.530242 -0.464908 7 1 0 1.228389 1.542233 -0.192148 8 1 0 0.859533 0.522005 -1.571726 9 6 0 1.872535 -0.484111 0.032568 10 1 0 1.524925 -1.501909 0.188832 11 6 0 3.341172 -0.225325 -0.049991 12 1 0 3.598397 0.781207 0.311818 13 1 0 3.717165 -0.283266 -1.089152 14 1 0 3.915540 -0.953148 0.534742 15 6 0 -0.646330 0.380600 1.569677 16 1 0 -0.279892 1.335361 1.965369 17 1 0 -0.036014 -0.423248 1.991773 18 1 0 -1.680404 0.245209 1.899266 19 8 0 -0.931245 -0.923952 -0.485661 20 8 0 -2.285329 -1.257680 -0.050048 21 1 0 -2.725455 -1.332478 -0.915278 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2730179 1.1394282 1.0545677 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 406.3681212387 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 406.3555353958 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.60D-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) = -386.792850207 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (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) 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) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30597 -19.30579 -10.35203 -10.29169 -10.28997 Alpha occ. eigenvalues -- -10.27976 -10.27744 -10.27062 -1.21155 -1.01725 Alpha occ. eigenvalues -- -0.89702 -0.85924 -0.78897 -0.78761 -0.68204 Alpha occ. eigenvalues -- -0.64908 -0.60218 -0.56842 -0.55262 -0.54019 Alpha occ. eigenvalues -- -0.51303 -0.49690 -0.49257 -0.47945 -0.47129 Alpha occ. eigenvalues -- -0.46043 -0.45221 -0.44039 -0.42669 -0.40727 Alpha occ. eigenvalues -- -0.38929 -0.34633 -0.26544 Alpha virt. eigenvalues -- 0.02898 0.03282 0.03871 0.03945 0.05193 Alpha virt. eigenvalues -- 0.05331 0.05421 0.06058 0.06447 0.07404 Alpha virt. eigenvalues -- 0.07713 0.08037 0.08286 0.09200 0.10788 Alpha virt. eigenvalues -- 0.11008 0.11340 0.12074 0.12520 0.12676 Alpha virt. eigenvalues -- 0.12840 0.13660 0.13978 0.14362 0.14643 Alpha virt. eigenvalues -- 0.14901 0.15527 0.15731 0.16085 0.16773 Alpha virt. eigenvalues -- 0.17437 0.17697 0.18158 0.18861 0.19174 Alpha virt. eigenvalues -- 0.19866 0.20467 0.21039 0.21765 0.22260 Alpha virt. eigenvalues -- 0.22544 0.23462 0.23917 0.24152 0.24744 Alpha virt. eigenvalues -- 0.25021 0.25505 0.26181 0.27066 0.27577 Alpha virt. eigenvalues -- 0.28102 0.28294 0.29075 0.29574 0.30069 Alpha virt. eigenvalues -- 0.30575 0.31018 0.31583 0.32242 0.33115 Alpha virt. eigenvalues -- 0.33619 0.33683 0.34459 0.34867 0.35274 Alpha virt. eigenvalues -- 0.35614 0.35846 0.36405 0.36709 0.37004 Alpha virt. eigenvalues -- 0.37209 0.37661 0.38093 0.38384 0.38667 Alpha virt. eigenvalues -- 0.38976 0.39900 0.40114 0.40647 0.41091 Alpha virt. eigenvalues -- 0.41213 0.41761 0.42395 0.42713 0.43401 Alpha virt. eigenvalues -- 0.44021 0.44183 0.44517 0.44867 0.45643 Alpha virt. eigenvalues -- 0.45886 0.46407 0.46937 0.47357 0.47692 Alpha virt. eigenvalues -- 0.48019 0.48575 0.48779 0.49360 0.49527 Alpha virt. eigenvalues -- 0.50356 0.50566 0.50870 0.51759 0.52442 Alpha virt. eigenvalues -- 0.52927 0.53359 0.53679 0.54083 0.54871 Alpha virt. eigenvalues -- 0.55851 0.56040 0.57071 0.57416 0.57510 Alpha virt. eigenvalues -- 0.58271 0.58369 0.60136 0.60595 0.60795 Alpha virt. eigenvalues -- 0.61625 0.62033 0.62910 0.63265 0.64443 Alpha virt. eigenvalues -- 0.65247 0.66464 0.67153 0.68424 0.68761 Alpha virt. eigenvalues -- 0.69267 0.69651 0.70074 0.70624 0.70975 Alpha virt. eigenvalues -- 0.72382 0.73496 0.73877 0.74796 0.75316 Alpha virt. eigenvalues -- 0.75976 0.76180 0.76886 0.77626 0.78252 Alpha virt. eigenvalues -- 0.78654 0.79517 0.80002 0.80541 0.81143 Alpha virt. eigenvalues -- 0.81640 0.82304 0.82729 0.83681 0.84351 Alpha virt. eigenvalues -- 0.85208 0.85779 0.86174 0.86865 0.87345 Alpha virt. eigenvalues -- 0.87817 0.88072 0.88492 0.89098 0.89507 Alpha virt. eigenvalues -- 0.90557 0.91531 0.92060 0.92181 0.92691 Alpha virt. eigenvalues -- 0.93502 0.93979 0.94723 0.95164 0.95675 Alpha virt. eigenvalues -- 0.96178 0.97531 0.97971 0.98671 0.99223 Alpha virt. eigenvalues -- 0.99355 1.00821 1.01409 1.01820 1.02035 Alpha virt. eigenvalues -- 1.02304 1.02830 1.03871 1.04116 1.04408 Alpha virt. eigenvalues -- 1.04948 1.06154 1.06826 1.06922 1.08140 Alpha virt. eigenvalues -- 1.08734 1.08804 1.09830 1.10189 1.10556 Alpha virt. eigenvalues -- 1.11524 1.12200 1.12707 1.13645 1.14313 Alpha virt. eigenvalues -- 1.14949 1.15560 1.16126 1.17002 1.17645 Alpha virt. eigenvalues -- 1.18873 1.19542 1.19827 1.20440 1.20836 Alpha virt. eigenvalues -- 1.21863 1.22107 1.23038 1.23434 1.24718 Alpha virt. eigenvalues -- 1.25694 1.26558 1.27540 1.27850 1.28589 Alpha virt. eigenvalues -- 1.29950 1.30712 1.31855 1.32251 1.32581 Alpha virt. eigenvalues -- 1.33809 1.34909 1.35594 1.36563 1.37579 Alpha virt. eigenvalues -- 1.38182 1.39664 1.39787 1.40321 1.41378 Alpha virt. eigenvalues -- 1.42071 1.42881 1.43986 1.44422 1.45014 Alpha virt. eigenvalues -- 1.45806 1.46749 1.47232 1.47452 1.48389 Alpha virt. eigenvalues -- 1.48815 1.50131 1.51100 1.51823 1.52711 Alpha virt. eigenvalues -- 1.53300 1.53567 1.54193 1.55030 1.55871 Alpha virt. eigenvalues -- 1.56196 1.56471 1.58191 1.58659 1.59012 Alpha virt. eigenvalues -- 1.59578 1.60072 1.60652 1.61348 1.61740 Alpha virt. eigenvalues -- 1.62466 1.62579 1.63726 1.64240 1.65245 Alpha virt. eigenvalues -- 1.65671 1.65947 1.67126 1.67833 1.68415 Alpha virt. eigenvalues -- 1.68702 1.69900 1.70185 1.71056 1.72060 Alpha virt. eigenvalues -- 1.72877 1.73742 1.74638 1.76264 1.76729 Alpha virt. eigenvalues -- 1.77723 1.78190 1.79163 1.79480 1.80593 Alpha virt. eigenvalues -- 1.81017 1.83317 1.83856 1.84465 1.85382 Alpha virt. eigenvalues -- 1.85405 1.86137 1.86586 1.86891 1.88187 Alpha virt. eigenvalues -- 1.89629 1.90661 1.91345 1.92265 1.93599 Alpha virt. eigenvalues -- 1.94339 1.95439 1.95815 1.96291 1.98394 Alpha virt. eigenvalues -- 1.98673 2.01275 2.02368 2.03262 2.04406 Alpha virt. eigenvalues -- 2.04941 2.06111 2.06950 2.07935 2.09385 Alpha virt. eigenvalues -- 2.09707 2.10905 2.10969 2.12093 2.12638 Alpha virt. eigenvalues -- 2.13334 2.14784 2.15200 2.16021 2.16461 Alpha virt. eigenvalues -- 2.18582 2.19863 2.21922 2.22798 2.23298 Alpha virt. eigenvalues -- 2.23853 2.25019 2.26034 2.26581 2.28726 Alpha virt. eigenvalues -- 2.30081 2.30876 2.31978 2.33245 2.34529 Alpha virt. eigenvalues -- 2.36232 2.37565 2.38647 2.39438 2.40509 Alpha virt. eigenvalues -- 2.42765 2.44439 2.45512 2.45593 2.48857 Alpha virt. eigenvalues -- 2.49266 2.50819 2.52676 2.56521 2.57459 Alpha virt. eigenvalues -- 2.60064 2.60905 2.65625 2.67670 2.70081 Alpha virt. eigenvalues -- 2.70520 2.72332 2.74730 2.75459 2.79879 Alpha virt. eigenvalues -- 2.81516 2.84835 2.88489 2.90849 2.92996 Alpha virt. eigenvalues -- 2.95550 2.99582 3.00347 3.01116 3.05756 Alpha virt. eigenvalues -- 3.06357 3.08447 3.09690 3.12410 3.14599 Alpha virt. eigenvalues -- 3.16881 3.18133 3.19468 3.22892 3.25096 Alpha virt. eigenvalues -- 3.26801 3.29470 3.29743 3.32395 3.32878 Alpha virt. eigenvalues -- 3.34502 3.35790 3.37138 3.37325 3.38897 Alpha virt. eigenvalues -- 3.41319 3.42178 3.42829 3.43526 3.44457 Alpha virt. eigenvalues -- 3.45161 3.45718 3.46706 3.47990 3.49987 Alpha virt. eigenvalues -- 3.50961 3.52169 3.53562 3.54639 3.55959 Alpha virt. eigenvalues -- 3.56801 3.57086 3.58699 3.59334 3.60479 Alpha virt. eigenvalues -- 3.61012 3.61748 3.62916 3.64823 3.65580 Alpha virt. eigenvalues -- 3.66851 3.67528 3.68213 3.69116 3.71210 Alpha virt. eigenvalues -- 3.71777 3.72463 3.73399 3.74794 3.75109 Alpha virt. eigenvalues -- 3.77696 3.77896 3.79996 3.80244 3.81277 Alpha virt. eigenvalues -- 3.82827 3.83136 3.85103 3.86077 3.86693 Alpha virt. eigenvalues -- 3.88025 3.89381 3.90119 3.90960 3.92451 Alpha virt. eigenvalues -- 3.94249 3.94567 3.95372 3.97954 3.99666 Alpha virt. eigenvalues -- 3.99819 4.00656 4.01455 4.04024 4.04937 Alpha virt. eigenvalues -- 4.05736 4.07269 4.08486 4.08616 4.09923 Alpha virt. eigenvalues -- 4.10666 4.13335 4.13486 4.13902 4.16480 Alpha virt. eigenvalues -- 4.17506 4.18866 4.19735 4.19963 4.21549 Alpha virt. eigenvalues -- 4.22330 4.24509 4.26466 4.27349 4.28160 Alpha virt. eigenvalues -- 4.29379 4.31017 4.34287 4.36265 4.36532 Alpha virt. eigenvalues -- 4.39457 4.40040 4.41640 4.43141 4.44638 Alpha virt. eigenvalues -- 4.45430 4.47771 4.48496 4.49863 4.51547 Alpha virt. eigenvalues -- 4.52655 4.53517 4.54850 4.56393 4.57677 Alpha virt. eigenvalues -- 4.58808 4.59369 4.61070 4.61968 4.62694 Alpha virt. eigenvalues -- 4.65197 4.66485 4.66937 4.68823 4.70061 Alpha virt. eigenvalues -- 4.71829 4.72683 4.73823 4.76219 4.77013 Alpha virt. eigenvalues -- 4.78386 4.79855 4.81516 4.84726 4.85750 Alpha virt. eigenvalues -- 4.87674 4.88534 4.89827 4.90503 4.92293 Alpha virt. eigenvalues -- 4.96146 4.96666 4.98149 4.99879 5.01848 Alpha virt. eigenvalues -- 5.02982 5.04148 5.05364 5.06817 5.08374 Alpha virt. eigenvalues -- 5.09111 5.11758 5.12416 5.13588 5.16484 Alpha virt. eigenvalues -- 5.18321 5.19019 5.20000 5.21584 5.22417 Alpha virt. eigenvalues -- 5.22828 5.24656 5.25625 5.27036 5.28423 Alpha virt. eigenvalues -- 5.29125 5.30481 5.32505 5.34222 5.35023 Alpha virt. eigenvalues -- 5.37996 5.39087 5.40884 5.45444 5.46963 Alpha virt. eigenvalues -- 5.49273 5.50448 5.50623 5.52473 5.55657 Alpha virt. eigenvalues -- 5.58148 5.58906 5.62596 5.62892 5.66477 Alpha virt. eigenvalues -- 5.73173 5.76319 5.79775 5.81292 5.84117 Alpha virt. eigenvalues -- 5.86370 5.88938 5.91225 5.93269 5.96281 Alpha virt. eigenvalues -- 5.97682 5.99130 6.00968 6.02728 6.04578 Alpha virt. eigenvalues -- 6.08085 6.10429 6.21278 6.29646 6.33391 Alpha virt. eigenvalues -- 6.36998 6.39882 6.47074 6.49709 6.50873 Alpha virt. eigenvalues -- 6.53791 6.60126 6.61880 6.66092 6.67551 Alpha virt. eigenvalues -- 6.69929 6.72114 6.74243 6.79524 6.83868 Alpha virt. eigenvalues -- 6.89368 6.92067 6.96681 6.99272 7.01301 Alpha virt. eigenvalues -- 7.11168 7.14378 7.19799 7.28060 7.40788 Alpha virt. eigenvalues -- 7.52426 7.58406 7.73763 7.86173 8.15532 Alpha virt. eigenvalues -- 8.38083 15.12124 15.64037 16.23860 16.87628 Alpha virt. eigenvalues -- 17.37496 17.69163 18.72519 19.51419 Beta occ. eigenvalues -- -19.30595 -19.30580 -10.35181 -10.29245 -10.28054 Beta occ. eigenvalues -- -10.27872 -10.27745 -10.27052 -1.21151 -1.01693 Beta occ. eigenvalues -- -0.88849 -0.84878 -0.78863 -0.78543 -0.66846 Beta occ. eigenvalues -- -0.63892 -0.60164 -0.56505 -0.55091 -0.53368 Beta occ. eigenvalues -- -0.50478 -0.49245 -0.48725 -0.47505 -0.46984 Beta occ. eigenvalues -- -0.45954 -0.44656 -0.43822 -0.42163 -0.40509 Beta occ. eigenvalues -- -0.38898 -0.34604 Beta virt. eigenvalues -- 0.02434 0.03132 0.03573 0.04069 0.04185 Beta virt. eigenvalues -- 0.05424 0.05515 0.05852 0.06338 0.06578 Beta virt. eigenvalues -- 0.07560 0.08090 0.08371 0.08558 0.09298 Beta virt. eigenvalues -- 0.10892 0.11172 0.11585 0.12204 0.12638 Beta virt. eigenvalues -- 0.12780 0.13125 0.13805 0.14129 0.14485 Beta virt. eigenvalues -- 0.14861 0.15024 0.15790 0.15868 0.16291 Beta virt. eigenvalues -- 0.16961 0.17672 0.17810 0.18453 0.19002 Beta virt. eigenvalues -- 0.19318 0.19950 0.20665 0.21130 0.21937 Beta virt. eigenvalues -- 0.22453 0.22664 0.23631 0.24113 0.24275 Beta virt. eigenvalues -- 0.24917 0.25376 0.25635 0.26398 0.27276 Beta virt. eigenvalues -- 0.27722 0.28199 0.28442 0.29266 0.29704 Beta virt. eigenvalues -- 0.30257 0.30876 0.31186 0.31697 0.32475 Beta virt. eigenvalues -- 0.33243 0.33697 0.33749 0.34618 0.34909 Beta virt. eigenvalues -- 0.35630 0.35829 0.35894 0.36506 0.36848 Beta virt. eigenvalues -- 0.37173 0.37475 0.38189 0.38264 0.38517 Beta virt. eigenvalues -- 0.38754 0.39194 0.39983 0.40264 0.40888 Beta virt. eigenvalues -- 0.41249 0.41447 0.41783 0.42547 0.42818 Beta virt. eigenvalues -- 0.43493 0.44071 0.44380 0.44658 0.44947 Beta virt. eigenvalues -- 0.45833 0.45933 0.46548 0.47065 0.47477 Beta virt. eigenvalues -- 0.47917 0.48099 0.48722 0.49018 0.49425 Beta virt. eigenvalues -- 0.49743 0.50497 0.50654 0.50984 0.51964 Beta virt. eigenvalues -- 0.52494 0.53029 0.53442 0.53828 0.54238 Beta virt. eigenvalues -- 0.54924 0.55963 0.56266 0.57275 0.57453 Beta virt. eigenvalues -- 0.57554 0.58308 0.58428 0.60223 0.60714 Beta virt. eigenvalues -- 0.60846 0.61708 0.62101 0.62911 0.63396 Beta virt. eigenvalues -- 0.64456 0.65211 0.66536 0.67324 0.68543 Beta virt. eigenvalues -- 0.68872 0.69282 0.69687 0.70191 0.70791 Beta virt. eigenvalues -- 0.71024 0.72377 0.73582 0.73962 0.74828 Beta virt. eigenvalues -- 0.75342 0.76004 0.76359 0.77111 0.77757 Beta virt. eigenvalues -- 0.78248 0.78696 0.79608 0.80099 0.80676 Beta virt. eigenvalues -- 0.81211 0.81798 0.82360 0.82763 0.83691 Beta virt. eigenvalues -- 0.84438 0.85291 0.85849 0.86221 0.87016 Beta virt. eigenvalues -- 0.87357 0.87864 0.88149 0.88625 0.89212 Beta virt. eigenvalues -- 0.89624 0.90576 0.91510 0.92114 0.92243 Beta virt. eigenvalues -- 0.92743 0.93703 0.93988 0.94791 0.95252 Beta virt. eigenvalues -- 0.95737 0.96365 0.97681 0.97961 0.98785 Beta virt. eigenvalues -- 0.99245 0.99395 1.00832 1.01417 1.01884 Beta virt. eigenvalues -- 1.02243 1.02340 1.02927 1.03932 1.04251 Beta virt. eigenvalues -- 1.04534 1.05277 1.06181 1.06825 1.06922 Beta virt. eigenvalues -- 1.08129 1.08804 1.08853 1.09827 1.10291 Beta virt. eigenvalues -- 1.10574 1.11527 1.12260 1.12874 1.13579 Beta virt. eigenvalues -- 1.14372 1.14997 1.15525 1.16224 1.17051 Beta virt. eigenvalues -- 1.17836 1.18958 1.19539 1.19866 1.20508 Beta virt. eigenvalues -- 1.20951 1.21902 1.22208 1.23105 1.23398 Beta virt. eigenvalues -- 1.24696 1.25744 1.26620 1.27589 1.27944 Beta virt. eigenvalues -- 1.28674 1.29957 1.30724 1.31809 1.32319 Beta virt. eigenvalues -- 1.32611 1.33897 1.34892 1.35602 1.36633 Beta virt. eigenvalues -- 1.37559 1.38243 1.39719 1.40000 1.40528 Beta virt. eigenvalues -- 1.41449 1.42129 1.42927 1.44038 1.44483 Beta virt. eigenvalues -- 1.45094 1.45869 1.46803 1.47298 1.47568 Beta virt. eigenvalues -- 1.48491 1.48893 1.50226 1.51181 1.52046 Beta virt. eigenvalues -- 1.52729 1.53368 1.53630 1.54209 1.55182 Beta virt. eigenvalues -- 1.56004 1.56304 1.56549 1.58229 1.58693 Beta virt. eigenvalues -- 1.59070 1.59840 1.60264 1.60772 1.61440 Beta virt. eigenvalues -- 1.61894 1.62613 1.62728 1.63766 1.64352 Beta virt. eigenvalues -- 1.65370 1.65860 1.65960 1.67243 1.67928 Beta virt. eigenvalues -- 1.68495 1.68915 1.70018 1.70322 1.71181 Beta virt. eigenvalues -- 1.72156 1.73397 1.73871 1.74992 1.76345 Beta virt. eigenvalues -- 1.76806 1.77789 1.78227 1.79270 1.79649 Beta virt. eigenvalues -- 1.80676 1.81213 1.83474 1.84041 1.84673 Beta virt. eigenvalues -- 1.85441 1.85558 1.86264 1.86693 1.87187 Beta virt. eigenvalues -- 1.88451 1.89747 1.90726 1.91433 1.92356 Beta virt. eigenvalues -- 1.93739 1.94459 1.95694 1.95918 1.96580 Beta virt. eigenvalues -- 1.98576 1.98825 2.01334 2.02484 2.03343 Beta virt. eigenvalues -- 2.04627 2.05030 2.06279 2.07071 2.08224 Beta virt. eigenvalues -- 2.09544 2.09847 2.10977 2.11044 2.12510 Beta virt. eigenvalues -- 2.12758 2.13358 2.15051 2.15260 2.16271 Beta virt. eigenvalues -- 2.16695 2.18662 2.19985 2.22166 2.22848 Beta virt. eigenvalues -- 2.23479 2.24134 2.25221 2.26084 2.26675 Beta virt. eigenvalues -- 2.28858 2.30315 2.31146 2.32181 2.33527 Beta virt. eigenvalues -- 2.34785 2.36373 2.37634 2.38732 2.39527 Beta virt. eigenvalues -- 2.40626 2.43013 2.44520 2.45627 2.45828 Beta virt. eigenvalues -- 2.48933 2.49348 2.50958 2.52828 2.56610 Beta virt. eigenvalues -- 2.57810 2.60174 2.61120 2.65665 2.67894 Beta virt. eigenvalues -- 2.70239 2.70614 2.72375 2.74845 2.75753 Beta virt. eigenvalues -- 2.79963 2.81560 2.85081 2.88765 2.90926 Beta virt. eigenvalues -- 2.93306 2.95891 3.00363 3.00484 3.01224 Beta virt. eigenvalues -- 3.06297 3.08236 3.08695 3.10129 3.12548 Beta virt. eigenvalues -- 3.15176 3.17514 3.18551 3.20228 3.23313 Beta virt. eigenvalues -- 3.25483 3.27199 3.29855 3.30204 3.32936 Beta virt. eigenvalues -- 3.33647 3.34690 3.36196 3.37472 3.38145 Beta virt. eigenvalues -- 3.39358 3.41603 3.42600 3.43163 3.43681 Beta virt. eigenvalues -- 3.44998 3.45464 3.46237 3.47075 3.48237 Beta virt. eigenvalues -- 3.50621 3.51739 3.52523 3.54071 3.55280 Beta virt. eigenvalues -- 3.56132 3.57034 3.57539 3.58798 3.59548 Beta virt. eigenvalues -- 3.60648 3.61199 3.62101 3.63375 3.65236 Beta virt. eigenvalues -- 3.65894 3.67386 3.67910 3.68719 3.69584 Beta virt. eigenvalues -- 3.71405 3.72085 3.72917 3.73757 3.75157 Beta virt. eigenvalues -- 3.76283 3.78045 3.78508 3.80134 3.80581 Beta virt. eigenvalues -- 3.81568 3.83304 3.83996 3.85239 3.86643 Beta virt. eigenvalues -- 3.87331 3.88553 3.89698 3.90608 3.91449 Beta virt. eigenvalues -- 3.92921 3.94645 3.94923 3.96110 3.98615 Beta virt. eigenvalues -- 3.99954 4.00202 4.00838 4.01733 4.04225 Beta virt. eigenvalues -- 4.05034 4.06116 4.07555 4.08778 4.09047 Beta virt. eigenvalues -- 4.10412 4.10938 4.13467 4.13826 4.14751 Beta virt. eigenvalues -- 4.17005 4.17643 4.19178 4.20078 4.20209 Beta virt. eigenvalues -- 4.21760 4.22727 4.24671 4.26634 4.27497 Beta virt. eigenvalues -- 4.28652 4.29687 4.31260 4.34562 4.36516 Beta virt. eigenvalues -- 4.37030 4.39668 4.40374 4.41977 4.43448 Beta virt. eigenvalues -- 4.45060 4.45638 4.48093 4.48853 4.50181 Beta virt. eigenvalues -- 4.51693 4.52898 4.53837 4.55105 4.56567 Beta virt. eigenvalues -- 4.57983 4.59008 4.59651 4.61420 4.62072 Beta virt. eigenvalues -- 4.63196 4.65290 4.66569 4.67164 4.69108 Beta virt. eigenvalues -- 4.70275 4.72030 4.72953 4.74083 4.76422 Beta virt. eigenvalues -- 4.77136 4.78651 4.80223 4.81745 4.84965 Beta virt. eigenvalues -- 4.85877 4.87850 4.88859 4.90019 4.90748 Beta virt. eigenvalues -- 4.92402 4.96601 4.96992 4.98490 5.00108 Beta virt. eigenvalues -- 5.02082 5.03168 5.04520 5.05448 5.07250 Beta virt. eigenvalues -- 5.08784 5.09581 5.11973 5.12671 5.13974 Beta virt. eigenvalues -- 5.16729 5.18581 5.19276 5.20209 5.21791 Beta virt. eigenvalues -- 5.22576 5.23316 5.24874 5.26024 5.27210 Beta virt. eigenvalues -- 5.28640 5.29272 5.30616 5.32757 5.34396 Beta virt. eigenvalues -- 5.35460 5.38189 5.39214 5.41058 5.45569 Beta virt. eigenvalues -- 5.47064 5.49448 5.50721 5.50947 5.52597 Beta virt. eigenvalues -- 5.55913 5.58493 5.58983 5.62774 5.63040 Beta virt. eigenvalues -- 5.66649 5.73686 5.76590 5.79887 5.81530 Beta virt. eigenvalues -- 5.84362 5.86483 5.89152 5.91363 5.93301 Beta virt. eigenvalues -- 5.96442 5.97981 5.99535 6.01197 6.02850 Beta virt. eigenvalues -- 6.04759 6.08250 6.10479 6.21288 6.29908 Beta virt. eigenvalues -- 6.33772 6.37161 6.39953 6.47112 6.49747 Beta virt. eigenvalues -- 6.51129 6.53874 6.60160 6.61912 6.66116 Beta virt. eigenvalues -- 6.67565 6.70033 6.72116 6.74256 6.79526 Beta virt. eigenvalues -- 6.83873 6.89371 6.92077 6.96684 6.99278 Beta virt. eigenvalues -- 7.01301 7.11174 7.14382 7.19806 7.28064 Beta virt. eigenvalues -- 7.40790 7.52428 7.58409 7.73769 7.86173 Beta virt. eigenvalues -- 8.15536 8.38084 15.12137 15.64179 16.25271 Beta virt. eigenvalues -- 16.87653 17.37563 17.69181 18.72783 19.51654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.447273 0.515353 0.005613 -0.023222 -0.076106 -0.066473 2 C 0.515353 7.004304 0.434279 0.421023 -0.480943 -0.061215 3 H 0.005613 0.434279 0.369848 -0.007193 0.015619 -0.017827 4 H -0.023222 0.421023 -0.007193 0.406142 -0.082460 0.020418 5 C -0.076106 -0.480943 0.015619 -0.082460 6.084743 -0.554074 6 C -0.066473 -0.061215 -0.017827 0.020418 -0.554074 6.295881 7 H -0.014709 -0.032062 -0.004234 0.003273 -0.075353 0.541779 8 H -0.041444 -0.112727 -0.006791 -0.002581 -0.107571 0.437898 9 C 0.013901 -0.010667 0.001914 -0.004182 0.123719 -0.215884 10 H -0.000537 -0.009323 0.000660 -0.000448 0.053359 -0.008360 11 C 0.002418 0.006080 -0.000476 0.001215 -0.050334 0.036255 12 H 0.000286 0.000918 0.000018 0.000040 -0.005255 -0.004693 13 H 0.000318 0.001476 0.000105 0.000067 -0.002289 -0.002606 14 H 0.000067 0.000735 -0.000043 0.000072 -0.000353 -0.003567 15 C -0.006555 -0.096225 -0.021798 -0.037677 -0.372215 -0.040282 16 H -0.004393 -0.039385 -0.001667 -0.002022 0.037567 0.000772 17 H 0.000895 0.006676 0.001155 -0.004291 -0.057870 -0.070903 18 H -0.002486 -0.033468 -0.005320 -0.005907 -0.087286 0.016076 19 O 0.032948 0.078021 -0.001797 -0.005861 -0.427501 0.082647 20 O -0.006427 -0.018334 -0.003488 0.006616 -0.170936 0.030474 21 H 0.003455 0.029783 -0.000690 0.007436 -0.027901 0.000613 7 8 9 10 11 12 1 H -0.014709 -0.041444 0.013901 -0.000537 0.002418 0.000286 2 C -0.032062 -0.112727 -0.010667 -0.009323 0.006080 0.000918 3 H -0.004234 -0.006791 0.001914 0.000660 -0.000476 0.000018 4 H 0.003273 -0.002581 -0.004182 -0.000448 0.001215 0.000040 5 C -0.075353 -0.107571 0.123719 0.053359 -0.050334 -0.005255 6 C 0.541779 0.437898 -0.215884 -0.008360 0.036255 -0.004693 7 H 0.456661 0.018809 -0.144808 0.017234 0.009328 -0.000234 8 H 0.018809 0.520229 -0.104773 -0.007154 -0.025628 -0.002596 9 C -0.144808 -0.104773 7.014939 0.166854 -0.155043 -0.011203 10 H 0.017234 -0.007154 0.166854 0.498641 -0.051124 -0.000480 11 C 0.009328 -0.025628 -0.155043 -0.051124 6.062422 0.393460 12 H -0.000234 -0.002596 -0.011203 -0.000480 0.393460 0.352175 13 H -0.001712 -0.001578 -0.026647 -0.006016 0.397587 0.012744 14 H -0.002223 0.000651 -0.027515 -0.013054 0.416412 -0.005483 15 C 0.002059 0.043857 -0.018318 -0.031073 -0.007058 0.001644 16 H -0.002740 0.008605 -0.010487 -0.000608 0.000145 0.000375 17 H -0.002968 0.001165 -0.013623 -0.000502 -0.005890 -0.000528 18 H 0.001684 0.003528 0.020414 -0.000470 -0.001932 -0.000031 19 O -0.008581 0.012453 -0.006499 -0.034846 -0.002753 0.000987 20 O 0.003390 0.002619 -0.009453 0.005041 -0.000606 -0.000178 21 H 0.000481 -0.001774 0.000994 0.001221 0.000191 -0.000005 13 14 15 16 17 18 1 H 0.000318 0.000067 -0.006555 -0.004393 0.000895 -0.002486 2 C 0.001476 0.000735 -0.096225 -0.039385 0.006676 -0.033468 3 H 0.000105 -0.000043 -0.021798 -0.001667 0.001155 -0.005320 4 H 0.000067 0.000072 -0.037677 -0.002022 -0.004291 -0.005907 5 C -0.002289 -0.000353 -0.372215 0.037567 -0.057870 -0.087286 6 C -0.002606 -0.003567 -0.040282 0.000772 -0.070903 0.016076 7 H -0.001712 -0.002223 0.002059 -0.002740 -0.002968 0.001684 8 H -0.001578 0.000651 0.043857 0.008605 0.001165 0.003528 9 C -0.026647 -0.027515 -0.018318 -0.010487 -0.013623 0.020414 10 H -0.006016 -0.013054 -0.031073 -0.000608 -0.000502 -0.000470 11 C 0.397587 0.416412 -0.007058 0.000145 -0.005890 -0.001932 12 H 0.012744 -0.005483 0.001644 0.000375 -0.000528 -0.000031 13 H 0.343766 0.001061 -0.000170 -0.000033 -0.000249 -0.000025 14 H 0.001061 0.351458 0.000690 0.000112 0.000375 -0.000194 15 C -0.000170 0.000690 6.547713 0.369815 0.446036 0.429682 16 H -0.000033 0.000112 0.369815 0.395502 -0.011318 -0.021758 17 H -0.000249 0.000375 0.446036 -0.011318 0.421657 -0.017097 18 H -0.000025 -0.000194 0.429682 -0.021758 -0.017097 0.418360 19 O 0.000275 0.000149 0.098954 -0.004371 0.034384 0.005363 20 O -0.000045 -0.000016 0.028902 0.008774 -0.009692 -0.010817 21 H 0.000014 0.000006 -0.005509 -0.001393 -0.000469 0.002811 19 20 21 1 H 0.032948 -0.006427 0.003455 2 C 0.078021 -0.018334 0.029783 3 H -0.001797 -0.003488 -0.000690 4 H -0.005861 0.006616 0.007436 5 C -0.427501 -0.170936 -0.027901 6 C 0.082647 0.030474 0.000613 7 H -0.008581 0.003390 0.000481 8 H 0.012453 0.002619 -0.001774 9 C -0.006499 -0.009453 0.000994 10 H -0.034846 0.005041 0.001221 11 C -0.002753 -0.000606 0.000191 12 H 0.000987 -0.000178 -0.000005 13 H 0.000275 -0.000045 0.000014 14 H 0.000149 -0.000016 0.000006 15 C 0.098954 0.028902 -0.005509 16 H -0.004371 0.008774 -0.001393 17 H 0.034384 -0.009692 -0.000469 18 H 0.005363 -0.010817 0.002811 19 O 8.864855 -0.128854 0.016718 20 O -0.128854 8.434467 0.184865 21 H 0.016718 0.184865 0.612884 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001749 -0.004847 -0.001503 0.001664 0.007912 -0.005359 2 C -0.004847 0.011898 -0.000522 0.003491 -0.006789 0.003212 3 H -0.001503 -0.000522 -0.000464 0.001600 0.000418 -0.000560 4 H 0.001664 0.003491 0.001600 -0.007495 -0.004343 0.004355 5 C 0.007912 -0.006789 0.000418 -0.004343 0.021276 -0.005751 6 C -0.005359 0.003212 -0.000560 0.004355 -0.005751 -0.046897 7 H -0.002850 0.000504 0.000276 0.000989 -0.010883 0.021738 8 H 0.003267 -0.001793 0.000201 -0.000876 0.002754 0.014915 9 C 0.000845 -0.008718 -0.000703 -0.000492 0.011406 -0.070805 10 H 0.000100 -0.000459 -0.000065 -0.000044 0.004756 0.006334 11 C 0.000338 0.000843 0.000221 -0.000274 0.000854 0.024745 12 H 0.000038 0.000047 0.000000 -0.000027 0.000240 0.003963 13 H 0.000038 -0.000068 0.000038 -0.000035 0.000983 0.001172 14 H 0.000005 0.000083 -0.000009 0.000001 -0.000800 0.002181 15 C -0.001417 0.002927 0.000364 0.001251 -0.008719 0.009428 16 H 0.000349 0.001085 0.000383 -0.000730 -0.003297 0.000078 17 H -0.000376 0.000805 0.000251 -0.000340 -0.002015 0.005612 18 H 0.000662 -0.003380 -0.000368 0.000502 0.007502 -0.009011 19 O -0.000171 0.000241 0.000115 -0.000290 -0.002217 0.002656 20 O -0.001066 0.000753 -0.000044 0.001055 0.000136 0.001045 21 H 0.000173 -0.000245 0.000005 -0.000209 -0.000003 -0.000138 7 8 9 10 11 12 1 H -0.002850 0.003267 0.000845 0.000100 0.000338 0.000038 2 C 0.000504 -0.001793 -0.008718 -0.000459 0.000843 0.000047 3 H 0.000276 0.000201 -0.000703 -0.000065 0.000221 0.000000 4 H 0.000989 -0.000876 -0.000492 -0.000044 -0.000274 -0.000027 5 C -0.010883 0.002754 0.011406 0.004756 0.000854 0.000240 6 C 0.021738 0.014915 -0.070805 0.006334 0.024745 0.003963 7 H 0.033954 -0.004857 -0.041349 0.002662 0.002584 0.001119 8 H -0.004857 0.031669 0.021053 0.001248 0.001129 0.000880 9 C -0.041349 0.021053 1.345570 -0.062357 -0.082757 -0.014506 10 H 0.002662 0.001248 -0.062357 -0.069710 0.008408 0.000255 11 C 0.002584 0.001129 -0.082757 0.008408 -0.043572 0.003594 12 H 0.001119 0.000880 -0.014506 0.000255 0.003594 0.007865 13 H -0.001077 -0.000393 -0.011086 0.000827 0.021587 -0.000627 14 H 0.000554 -0.000327 -0.000889 -0.000532 0.001526 0.002712 15 C 0.004596 0.000222 -0.015481 -0.003446 -0.000085 -0.000281 16 H -0.000405 -0.000318 0.002091 -0.000047 -0.000535 -0.000090 17 H 0.001755 -0.000440 -0.012706 -0.001516 0.000614 0.000027 18 H -0.002053 0.000438 0.012761 0.000344 -0.000533 0.000030 19 O 0.001592 -0.000778 -0.008334 0.001763 -0.000429 0.000017 20 O 0.000316 -0.000015 -0.001095 -0.000386 -0.000057 -0.000017 21 H -0.000069 0.000039 0.000161 0.000109 0.000020 0.000005 13 14 15 16 17 18 1 H 0.000038 0.000005 -0.001417 0.000349 -0.000376 0.000662 2 C -0.000068 0.000083 0.002927 0.001085 0.000805 -0.003380 3 H 0.000038 -0.000009 0.000364 0.000383 0.000251 -0.000368 4 H -0.000035 0.000001 0.001251 -0.000730 -0.000340 0.000502 5 C 0.000983 -0.000800 -0.008719 -0.003297 -0.002015 0.007502 6 C 0.001172 0.002181 0.009428 0.000078 0.005612 -0.009011 7 H -0.001077 0.000554 0.004596 -0.000405 0.001755 -0.002053 8 H -0.000393 -0.000327 0.000222 -0.000318 -0.000440 0.000438 9 C -0.011086 -0.000889 -0.015481 0.002091 -0.012706 0.012761 10 H 0.000827 -0.000532 -0.003446 -0.000047 -0.001516 0.000344 11 C 0.021587 0.001526 -0.000085 -0.000535 0.000614 -0.000533 12 H -0.000627 0.002712 -0.000281 -0.000090 0.000027 0.000030 13 H 0.037821 -0.004183 -0.000404 0.000038 -0.000420 0.000067 14 H -0.004183 0.007212 0.000612 -0.000078 0.000506 -0.000089 15 C -0.000404 0.000612 0.031601 0.003387 0.004577 -0.012329 16 H 0.000038 -0.000078 0.003387 -0.002073 -0.000485 0.000187 17 H -0.000420 0.000506 0.004577 -0.000485 -0.002044 -0.003507 18 H 0.000067 -0.000089 -0.012329 0.000187 -0.003507 0.010593 19 O -0.000266 0.000099 -0.001323 -0.000127 -0.001059 0.001097 20 O -0.000033 0.000034 0.000364 0.000119 0.000749 -0.001574 21 H 0.000012 -0.000010 -0.000201 -0.000003 -0.000134 0.000283 19 20 21 1 H -0.000171 -0.001066 0.000173 2 C 0.000241 0.000753 -0.000245 3 H 0.000115 -0.000044 0.000005 4 H -0.000290 0.001055 -0.000209 5 C -0.002217 0.000136 -0.000003 6 C 0.002656 0.001045 -0.000138 7 H 0.001592 0.000316 -0.000069 8 H -0.000778 -0.000015 0.000039 9 C -0.008334 -0.001095 0.000161 10 H 0.001763 -0.000386 0.000109 11 C -0.000429 -0.000057 0.000020 12 H 0.000017 -0.000017 0.000005 13 H -0.000266 -0.000033 0.000012 14 H 0.000099 0.000034 -0.000010 15 C -0.001323 0.000364 -0.000201 16 H -0.000127 0.000119 -0.000003 17 H -0.001059 0.000749 -0.000134 18 H 0.001097 -0.001574 0.000283 19 O 0.002774 -0.001494 0.000507 20 O -0.001494 0.002021 -0.000316 21 H 0.000507 -0.000316 0.000122 Mulliken charges and spin densities: 1 2 1 H 0.219826 -0.000450 2 C -1.604301 -0.000931 3 H 0.242114 -0.000365 4 H 0.309542 -0.000248 5 C 2.263440 0.013421 6 C -0.416931 -0.037087 7 H 0.234925 0.009095 8 H 0.364802 0.068020 9 C -0.583634 1.062607 10 H 0.420987 -0.111752 11 C -1.024670 -0.061779 12 H 0.268040 0.005243 13 H 0.283957 0.043991 14 H 0.280661 0.008608 15 C -1.332475 0.015643 16 H 0.278509 -0.000470 17 H 0.283059 -0.010146 18 H 0.288874 0.001623 19 O -0.606691 -0.005626 20 O -0.346302 0.000495 21 H 0.176268 0.000109 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.832819 -0.001994 5 C 2.263440 0.013421 6 C 0.182796 0.040027 9 C -0.162648 0.950855 11 C -0.192011 -0.003937 15 C -0.482033 0.006649 19 O -0.606691 -0.005626 20 O -0.170034 0.000604 Electronic spatial extent (au): = 1261.4355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0236 Y= 1.4124 Z= -0.8734 Tot= 1.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3241 YY= -51.8156 ZZ= -50.3500 XY= -0.2390 XZ= 3.0818 YZ= 1.2222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5058 YY= -1.9857 ZZ= -0.5201 XY= -0.2390 XZ= 3.0818 YZ= 1.2222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1686 YYY= -5.5636 ZZZ= -6.1144 XYY= -2.6388 XXY= -8.4191 XXZ= -11.8451 XZZ= -9.5012 YZZ= -4.5537 YYZ= -0.9518 XYZ= -5.6882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.2712 YYYY= -316.9925 ZZZZ= -242.7831 XXXY= 31.2150 XXXZ= 36.6508 YYYX= 16.2786 YYYZ= 8.9419 ZZZX= 5.7538 ZZZY= 3.2664 XXYY= -233.1453 XXZZ= -215.5938 YYZZ= -92.2611 XXYZ= 16.6907 YYXZ= 12.3823 ZZXY= 10.9234 N-N= 4.063555353958D+02 E-N=-1.715207610752D+03 KE= 3.841637069974D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02796 0.00998 0.00933 2 C(13) -0.00128 -1.44440 -0.51540 -0.48180 3 H(1) 0.00007 0.30415 0.10853 0.10145 4 H(1) -0.00007 -0.29551 -0.10545 -0.09857 5 C(13) 0.00993 11.16126 3.98261 3.72299 6 C(13) -0.02684 -30.16816 -10.76475 -10.06302 7 H(1) 0.00790 35.30638 12.59819 11.77694 8 H(1) 0.02580 115.30662 41.14427 38.46215 9 C(13) 0.04751 53.40549 19.05641 17.81415 10 H(1) -0.01266 -56.58178 -20.18979 -18.87365 11 C(13) -0.02677 -30.09650 -10.73918 -10.03911 12 H(1) 0.01052 47.02257 16.77882 15.68504 13 H(1) 0.02830 126.50954 45.14175 42.19904 14 H(1) 0.00393 17.56255 6.26675 5.85824 15 C(13) 0.00165 1.85690 0.66259 0.61939 16 H(1) -0.00005 -0.20190 -0.07204 -0.06735 17 H(1) 0.00058 2.60557 0.92973 0.86912 18 H(1) 0.00004 0.17529 0.06255 0.05847 19 O(17) 0.00039 -0.23560 -0.08407 -0.07859 20 O(17) 0.00080 -0.48235 -0.17211 -0.16089 21 H(1) 0.00000 0.00960 0.00342 0.00320 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002469 -0.001258 -0.001212 2 Atom 0.002214 -0.001898 -0.000316 3 Atom 0.000993 0.000758 -0.001751 4 Atom 0.002141 -0.001038 -0.001103 5 Atom 0.021267 -0.010213 -0.011054 6 Atom 0.000837 -0.002628 0.001792 7 Atom -0.006296 0.014077 -0.007781 8 Atom -0.001874 -0.002482 0.004356 9 Atom -0.550510 -0.437581 0.988091 10 Atom -0.057833 0.057205 0.000628 11 Atom 0.012066 -0.012193 0.000127 12 Atom 0.008787 -0.000197 -0.008591 13 Atom 0.009962 -0.008877 -0.001085 14 Atom 0.015257 -0.007566 -0.007691 15 Atom 0.006140 -0.002206 -0.003934 16 Atom 0.000977 0.000029 -0.001006 17 Atom 0.006977 -0.007433 0.000456 18 Atom 0.003379 -0.002311 -0.001069 19 Atom 0.005582 -0.002905 -0.002678 20 Atom 0.006266 -0.003255 -0.003011 21 Atom 0.002148 -0.001189 -0.000959 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002483 0.001392 -0.000885 2 Atom -0.002207 0.001287 -0.000217 3 Atom -0.002806 0.000160 -0.000264 4 Atom -0.001374 0.000177 -0.000157 5 Atom -0.002360 -0.001888 -0.001131 6 Atom -0.011234 0.011222 -0.005036 7 Atom -0.008261 0.000498 -0.004718 8 Atom -0.007692 0.006925 -0.008061 9 Atom -0.031389 -0.118024 0.426651 10 Atom 0.042231 -0.014523 -0.005589 11 Atom 0.004283 -0.007084 0.001713 12 Atom 0.012082 0.001564 -0.000088 13 Atom 0.002345 -0.009150 -0.001027 14 Atom -0.005610 0.004213 0.000207 15 Atom -0.009012 -0.000894 -0.003318 16 Atom -0.003869 -0.003553 0.003152 17 Atom -0.002020 -0.010860 -0.000753 18 Atom -0.000868 -0.002589 -0.000020 19 Atom 0.002442 0.001949 -0.001994 20 Atom 0.001541 -0.000805 0.000102 21 Atom 0.000775 0.000719 0.000151 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.350 -0.482 -0.450 0.3949 0.8996 0.1863 1 H(1) Bbb -0.0017 -0.895 -0.319 -0.298 -0.3418 -0.0444 0.9387 Bcc 0.0042 2.245 0.801 0.749 0.8528 -0.4344 0.2900 Baa -0.0029 -0.389 -0.139 -0.130 0.4208 0.8971 -0.1344 2 C(13) Bbb -0.0007 -0.092 -0.033 -0.031 -0.2288 0.2483 0.9413 Bcc 0.0036 0.481 0.172 0.161 0.8778 -0.3654 0.3097 Baa -0.0020 -1.048 -0.374 -0.350 0.6279 0.6832 0.3728 3 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 -0.2952 -0.2341 0.9263 Bcc 0.0037 1.975 0.705 0.659 0.7201 -0.6917 0.0546 Baa -0.0016 -0.835 -0.298 -0.279 0.3338 0.9241 0.1859 4 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 -0.1191 -0.1543 0.9808 Bcc 0.0027 1.422 0.507 0.474 0.9351 -0.3495 0.0585 Baa -0.0121 -1.623 -0.579 -0.541 0.0872 0.5914 0.8016 5 C(13) Bbb -0.0094 -1.268 -0.452 -0.423 0.0251 0.8031 -0.5953 Bcc 0.0215 2.891 1.031 0.964 0.9959 -0.0720 -0.0552 Baa -0.0135 -1.816 -0.648 -0.606 0.7292 0.5948 -0.3385 6 C(13) Bbb -0.0053 -0.710 -0.254 -0.237 -0.1803 0.6441 0.7433 Bcc 0.0188 2.527 0.902 0.843 0.6601 -0.4810 0.5770 Baa -0.0101 -5.363 -1.914 -1.789 0.7175 0.3620 0.5950 7 H(1) Bbb -0.0078 -4.155 -1.483 -1.386 -0.6176 -0.0642 0.7838 Bcc 0.0178 9.518 3.396 3.175 -0.3220 0.9299 -0.1775 Baa -0.0100 -5.345 -1.907 -1.783 0.6149 0.7763 0.1391 8 H(1) Bbb -0.0055 -2.952 -1.053 -0.985 -0.6066 0.3528 0.7124 Bcc 0.0156 8.298 2.961 2.768 0.5039 -0.5224 0.6879 Baa -0.5598 -75.119 -26.804 -25.057 0.9612 -0.2382 0.1389 9 C(13) Bbb -0.5552 -74.500 -26.583 -24.850 0.2659 0.9342 -0.2379 Bcc 1.1150 149.619 53.388 49.907 -0.0731 0.2656 0.9613 Baa -0.0736 -39.295 -14.021 -13.107 0.9411 -0.2968 0.1617 10 H(1) Bbb 0.0012 0.660 0.236 0.220 -0.1107 0.1812 0.9772 Bcc 0.0724 38.634 13.786 12.887 0.3194 0.9376 -0.1376 Baa -0.0136 -1.827 -0.652 -0.610 -0.2220 0.9469 -0.2325 11 C(13) Bbb -0.0021 -0.283 -0.101 -0.094 0.3523 0.3002 0.8864 Bcc 0.0157 2.110 0.753 0.704 0.9092 0.1149 -0.4003 Baa -0.0096 -5.115 -1.825 -1.706 -0.4249 0.5535 0.7163 12 H(1) Bbb -0.0077 -4.086 -1.458 -1.363 0.3809 -0.6085 0.6962 Bcc 0.0172 9.201 3.283 3.069 0.8212 0.5686 0.0478 Baa -0.0092 -4.891 -1.745 -1.632 -0.1336 0.9907 -0.0255 13 H(1) Bbb -0.0062 -3.322 -1.185 -1.108 0.4806 0.0872 0.8726 Bcc 0.0154 8.214 2.931 2.740 0.8667 0.1044 -0.4878 Baa -0.0098 -5.219 -1.862 -1.741 0.2695 0.7400 -0.6162 14 H(1) Bbb -0.0074 -3.971 -1.417 -1.324 0.0143 0.6368 0.7709 Bcc 0.0172 9.189 3.279 3.065 0.9629 -0.2166 0.1610 Baa -0.0098 -1.316 -0.470 -0.439 0.4495 0.7468 0.4902 15 C(13) Bbb -0.0022 -0.290 -0.103 -0.097 -0.3180 -0.3791 0.8690 Bcc 0.0120 1.606 0.573 0.536 0.8348 -0.5465 0.0671 Baa -0.0038 -2.010 -0.717 -0.671 0.3681 -0.3425 0.8644 16 H(1) Bbb -0.0034 -1.811 -0.646 -0.604 0.6676 0.7444 0.0107 Bcc 0.0072 3.821 1.364 1.275 0.6472 -0.5731 -0.5027 Baa -0.0094 -4.997 -1.783 -1.667 0.4562 0.6936 0.5575 17 H(1) Bbb -0.0057 -3.068 -1.095 -1.023 -0.3820 0.7185 -0.5813 Bcc 0.0151 8.065 2.878 2.690 0.8037 -0.0522 -0.5927 Baa -0.0027 -1.447 -0.516 -0.483 0.3413 0.7645 0.5468 18 H(1) Bbb -0.0019 -1.037 -0.370 -0.346 0.2518 -0.6348 0.7305 Bcc 0.0047 2.484 0.886 0.829 0.9056 -0.1117 -0.4092 Baa -0.0057 0.409 0.146 0.136 -0.2673 0.7102 0.6512 19 O(17) Bbb -0.0008 0.058 0.021 0.019 0.0295 -0.6695 0.7422 Bcc 0.0065 -0.467 -0.167 -0.156 0.9631 0.2177 0.1580 Baa -0.0036 0.260 0.093 0.087 -0.1732 0.9015 -0.3966 20 O(17) Bbb -0.0030 0.215 0.077 0.072 0.0122 0.4046 0.9144 Bcc 0.0066 -0.476 -0.170 -0.159 0.9848 0.1536 -0.0811 Baa -0.0014 -0.726 -0.259 -0.242 -0.2218 0.9746 0.0311 21 H(1) Bbb -0.0011 -0.595 -0.212 -0.199 -0.1971 -0.0761 0.9774 Bcc 0.0025 1.321 0.471 0.441 0.9550 0.2107 0.2090 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000158962 -0.000446606 0.003980312 2 6 0.000723575 -0.000463472 0.000289779 3 1 -0.000568706 -0.003803380 -0.000801842 4 1 0.003685793 -0.000055524 -0.000728272 5 6 -0.000501894 -0.004671407 -0.001936341 6 6 -0.000943504 0.000577786 0.000619904 7 1 -0.001115476 -0.003504007 -0.000565365 8 1 0.000142432 -0.000393625 0.004143985 9 6 0.000011082 0.000848710 -0.001827743 10 1 0.000890160 0.003556206 -0.000215188 11 6 -0.000125180 0.000249574 -0.000061885 12 1 -0.001583921 -0.003573630 -0.001267959 13 1 -0.002300874 0.000155642 0.003962892 14 1 -0.002636335 0.002635412 -0.002148042 15 6 0.000321346 0.000406347 -0.001082267 16 1 -0.001147803 -0.003142027 -0.002058868 17 1 -0.001669411 0.002385872 -0.001993001 18 1 0.003341463 0.000498101 -0.001586201 19 8 -0.013234981 0.003688903 0.007888601 20 8 0.010979365 0.003456580 -0.014982772 21 1 0.005573906 0.001594546 0.010370273 ------------------------------------------------------------------- Cartesian Forces: Max 0.014982772 RMS 0.003926899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017870239 RMS 0.003228380 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00329 0.00342 0.00487 0.00818 Eigenvalues --- 0.00851 0.00963 0.00987 0.03704 0.04093 Eigenvalues --- 0.05393 0.05530 0.05556 0.05604 0.05650 Eigenvalues --- 0.05714 0.06965 0.07085 0.07140 0.09912 Eigenvalues --- 0.13237 0.15389 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16749 0.21970 Eigenvalues --- 0.22100 0.25000 0.27849 0.29145 0.29233 Eigenvalues --- 0.32794 0.32885 0.32962 0.33064 0.33592 Eigenvalues --- 0.33673 0.34062 0.34067 0.34103 0.34112 Eigenvalues --- 0.34304 0.34355 0.34384 0.35183 0.36833 Eigenvalues --- 0.37820 0.52645 RFO step: Lambda=-3.07309537D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04099744 RMS(Int)= 0.00191823 Iteration 2 RMS(Cart)= 0.00176657 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07226 -0.00396 0.00000 -0.01151 -0.01151 2.06074 R2 2.07157 -0.00386 0.00000 -0.01121 -0.01121 2.06036 R3 2.06820 -0.00371 0.00000 -0.01070 -0.01070 2.05749 R4 2.89701 -0.00680 0.00000 -0.02309 -0.02309 2.87392 R5 2.92470 -0.00801 0.00000 -0.02846 -0.02846 2.89624 R6 2.89520 -0.00676 0.00000 -0.02287 -0.02287 2.87233 R7 2.74628 -0.00987 0.00000 -0.02588 -0.02588 2.72040 R8 2.08025 -0.00370 0.00000 -0.01092 -0.01092 2.06932 R9 2.09253 -0.00414 0.00000 -0.01248 -0.01248 2.08005 R10 2.82714 -0.00691 0.00000 -0.02087 -0.02087 2.80627 R11 2.05378 -0.00365 0.00000 -0.01027 -0.01027 2.04351 R12 2.82239 -0.00665 0.00000 -0.01994 -0.01994 2.80245 R13 2.07885 -0.00406 0.00000 -0.01194 -0.01194 2.06691 R14 2.09119 -0.00451 0.00000 -0.01356 -0.01356 2.07763 R15 2.07142 -0.00428 0.00000 -0.01243 -0.01243 2.05899 R16 2.07218 -0.00386 0.00000 -0.01124 -0.01124 2.06094 R17 2.06735 -0.00345 0.00000 -0.00996 -0.00996 2.05739 R18 2.06687 -0.00370 0.00000 -0.01066 -0.01066 2.05621 R19 2.76099 -0.01787 0.00000 -0.04812 -0.04812 2.71287 R20 1.83987 -0.01186 0.00000 -0.02239 -0.02239 1.81747 A1 1.88887 0.00073 0.00000 0.00447 0.00446 1.89334 A2 1.89885 0.00063 0.00000 0.00375 0.00375 1.90260 A3 1.93290 -0.00061 0.00000 -0.00380 -0.00381 1.92909 A4 1.88249 0.00072 0.00000 0.00451 0.00450 1.88699 A5 1.92732 -0.00079 0.00000 -0.00482 -0.00483 1.92250 A6 1.93203 -0.00059 0.00000 -0.00360 -0.00361 1.92842 A7 1.92621 0.00016 0.00000 -0.00036 -0.00037 1.92584 A8 1.94643 0.00031 0.00000 0.00025 0.00024 1.94668 A9 1.92260 -0.00031 0.00000 0.00007 0.00006 1.92267 A10 1.95676 -0.00076 0.00000 -0.00639 -0.00639 1.95037 A11 1.77935 0.00041 0.00000 0.00425 0.00426 1.78361 A12 1.92589 0.00018 0.00000 0.00253 0.00254 1.92843 A13 1.87115 0.00066 0.00000 0.00188 0.00186 1.87301 A14 1.87323 0.00073 0.00000 0.00345 0.00344 1.87667 A15 2.02885 -0.00228 0.00000 -0.01179 -0.01180 2.01705 A16 1.83736 -0.00005 0.00000 0.00561 0.00560 1.84296 A17 1.91823 0.00053 0.00000 0.00036 0.00035 1.91858 A18 1.92457 0.00061 0.00000 0.00218 0.00218 1.92675 A19 2.06361 0.00039 0.00000 0.00233 0.00231 2.06592 A20 2.10451 -0.00127 0.00000 -0.00500 -0.00502 2.09949 A21 2.07684 0.00088 0.00000 0.00548 0.00546 2.08231 A22 1.95011 -0.00065 0.00000 -0.00411 -0.00412 1.94599 A23 1.95729 -0.00095 0.00000 -0.00615 -0.00616 1.95113 A24 1.95057 -0.00025 0.00000 -0.00109 -0.00109 1.94948 A25 1.85179 0.00070 0.00000 0.00344 0.00342 1.85521 A26 1.88552 0.00060 0.00000 0.00426 0.00426 1.88978 A27 1.86307 0.00070 0.00000 0.00454 0.00454 1.86761 A28 1.92041 -0.00080 0.00000 -0.00522 -0.00523 1.91518 A29 1.93358 -0.00077 0.00000 -0.00476 -0.00477 1.92882 A30 1.93047 -0.00036 0.00000 -0.00182 -0.00183 1.92864 A31 1.89032 0.00072 0.00000 0.00368 0.00366 1.89398 A32 1.89124 0.00061 0.00000 0.00380 0.00380 1.89503 A33 1.89676 0.00067 0.00000 0.00474 0.00474 1.90150 A34 1.90886 -0.00310 0.00000 -0.01225 -0.01225 1.89661 A35 1.74319 -0.00075 0.00000 -0.00462 -0.00462 1.73857 D1 0.97118 0.00036 0.00000 0.00577 0.00578 0.97695 D2 -3.12491 -0.00028 0.00000 -0.00262 -0.00262 -3.12753 D3 -0.98025 -0.00005 0.00000 0.00084 0.00084 -0.97941 D4 -1.12085 0.00036 0.00000 0.00578 0.00578 -1.11507 D5 1.06625 -0.00028 0.00000 -0.00261 -0.00262 1.06363 D6 -3.07228 -0.00005 0.00000 0.00084 0.00084 -3.07143 D7 3.07882 0.00035 0.00000 0.00557 0.00557 3.08440 D8 -1.01726 -0.00029 0.00000 -0.00282 -0.00282 -1.02009 D9 1.12740 -0.00006 0.00000 0.00064 0.00064 1.12803 D10 1.00790 0.00025 0.00000 -0.01218 -0.01217 0.99573 D11 -0.95866 -0.00034 0.00000 -0.02110 -0.02110 -0.97976 D12 -3.12198 -0.00012 0.00000 -0.01840 -0.01840 -3.14038 D13 -1.17333 0.00028 0.00000 -0.00753 -0.00754 -1.18086 D14 -3.13989 -0.00030 0.00000 -0.01645 -0.01646 3.12684 D15 0.97998 -0.00008 0.00000 -0.01376 -0.01376 0.96622 D16 3.05023 0.00018 0.00000 -0.01002 -0.01002 3.04022 D17 1.08367 -0.00041 0.00000 -0.01894 -0.01894 1.06473 D18 -1.07965 -0.00019 0.00000 -0.01625 -0.01624 -1.09589 D19 -1.08965 -0.00002 0.00000 0.00172 0.00172 -1.08793 D20 3.10374 0.00009 0.00000 0.00354 0.00354 3.10727 D21 0.99930 0.00000 0.00000 0.00194 0.00194 1.00124 D22 1.08037 -0.00014 0.00000 -0.00338 -0.00337 1.07700 D23 -1.00942 -0.00004 0.00000 -0.00155 -0.00155 -1.01098 D24 -3.11386 -0.00013 0.00000 -0.00316 -0.00315 -3.11701 D25 3.05075 0.00004 0.00000 -0.00033 -0.00033 3.05042 D26 0.96095 0.00014 0.00000 0.00149 0.00149 0.96244 D27 -1.14348 0.00005 0.00000 -0.00011 -0.00011 -1.14359 D28 -1.13681 -0.00004 0.00000 -0.00214 -0.00214 -1.13894 D29 3.10144 -0.00031 0.00000 -0.00397 -0.00397 3.09747 D30 1.01986 0.00027 0.00000 -0.00003 -0.00004 1.01982 D31 0.60995 -0.00007 0.00000 -0.00705 -0.00705 0.60289 D32 -2.82802 0.00010 0.00000 0.00450 0.00449 -2.82353 D33 2.73860 -0.00044 0.00000 -0.01290 -0.01289 2.72571 D34 -0.69937 -0.00026 0.00000 -0.00135 -0.00135 -0.70072 D35 -1.52664 0.00016 0.00000 -0.00463 -0.00462 -1.53126 D36 1.31858 0.00034 0.00000 0.00693 0.00692 1.32550 D37 0.81915 -0.00015 0.00000 -0.00647 -0.00646 0.81268 D38 -1.25746 0.00005 0.00000 -0.00385 -0.00386 -1.26133 D39 2.93435 -0.00001 0.00000 -0.00466 -0.00466 2.92969 D40 -2.62103 -0.00006 0.00000 0.00463 0.00464 -2.61640 D41 1.58554 0.00013 0.00000 0.00724 0.00724 1.59278 D42 -0.50583 0.00007 0.00000 0.00644 0.00644 -0.49939 D43 2.07348 -0.00111 0.00000 -0.13921 -0.13921 1.93428 Item Value Threshold Converged? Maximum Force 0.017870 0.000450 NO RMS Force 0.003228 0.000300 NO Maximum Displacement 0.276372 0.001800 NO RMS Displacement 0.041021 0.001200 NO Predicted change in Energy=-1.583839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.395635 1.420157 -1.657570 2 6 0 -1.446400 1.442545 -0.568484 3 1 0 -1.124442 2.426889 -0.227665 4 1 0 -2.480134 1.298356 -0.258576 5 6 0 -0.556099 0.364106 0.029184 6 6 0 0.882967 0.521967 -0.473917 7 1 0 1.211850 1.532308 -0.209045 8 1 0 0.853884 0.499144 -1.574010 9 6 0 1.854459 -0.477260 0.038933 10 1 0 1.509261 -1.487186 0.212899 11 6 0 3.311410 -0.210870 -0.035918 12 1 0 3.552600 0.798439 0.309682 13 1 0 3.686872 -0.281912 -1.066808 14 1 0 3.882072 -0.921832 0.560776 15 6 0 -0.624833 0.362015 1.547597 16 1 0 -0.258090 1.313613 1.934088 17 1 0 -0.009161 -0.437517 1.956266 18 1 0 -1.650904 0.224163 1.882462 19 8 0 -0.921086 -0.926588 -0.493561 20 8 0 -2.248034 -1.244544 -0.047427 21 1 0 -2.717326 -1.186228 -0.884897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090499 0.000000 3 H 1.769657 1.090297 0.000000 4 H 1.774305 1.088778 1.764211 0.000000 5 C 2.159909 1.520814 2.155008 2.158134 0.000000 6 C 2.720259 2.506463 2.778320 3.458266 1.532626 7 H 2.984926 2.683943 2.501776 3.699721 2.132392 8 H 2.432197 2.681864 3.072885 3.672163 2.139280 9 C 4.128125 3.866558 4.168813 4.693614 2.553189 10 H 4.515498 4.234361 4.738193 4.888436 2.779702 11 C 5.238919 5.064994 5.164428 5.989100 3.910557 12 H 5.361123 5.116253 4.981497 6.080025 4.141102 13 H 5.392394 5.438066 5.584846 6.417355 4.429597 14 H 6.185480 5.937855 6.074599 6.788095 4.651192 15 C 3.462210 2.514024 2.768550 2.753387 1.519970 16 H 3.769000 2.773367 2.581302 3.121776 2.149193 17 H 4.293376 3.460441 3.770707 3.744928 2.157634 18 H 3.745316 2.744706 3.095448 2.534868 2.157040 19 O 2.662203 2.427830 3.370143 2.726944 1.439573 20 O 3.227968 2.852116 3.843744 2.562186 2.335866 21 H 3.022770 2.936974 4.002980 2.573266 2.812470 6 7 8 9 10 6 C 0.000000 7 H 1.095039 0.000000 8 H 1.100714 1.748914 0.000000 9 C 1.485013 2.124335 2.134502 0.000000 10 H 2.213743 3.063305 2.751013 1.081377 0.000000 11 C 2.574146 2.734373 2.984842 1.482994 2.222303 12 H 2.795962 2.507339 3.304685 2.141120 3.067357 13 H 2.976511 3.186359 2.982134 2.149084 2.798629 14 H 3.485653 3.707494 3.968174 2.140369 2.463915 15 C 2.526968 2.797997 3.456855 3.021148 3.123351 16 H 2.779785 2.607982 3.769164 3.355845 3.732357 17 H 2.760851 3.171696 3.753004 2.674103 2.539043 18 H 3.472998 3.779022 4.277473 4.022208 3.962675 19 O 2.313722 3.267498 2.520040 2.861659 2.592285 20 O 3.620170 4.439350 3.872054 4.174521 3.774111 21 H 4.006114 4.825521 4.008604 4.717766 4.377188 11 12 13 14 15 11 C 0.000000 12 H 1.093763 0.000000 13 H 1.099433 1.754968 0.000000 14 H 1.089571 1.769444 1.759724 0.000000 15 C 4.281323 4.378795 5.083361 4.788974 0.000000 16 H 4.352735 4.174381 5.207091 4.901443 1.090602 17 H 3.878963 4.113997 4.777431 4.162169 1.088721 18 H 5.337976 5.466249 6.119326 5.802929 1.088098 19 O 4.316910 4.861562 4.688016 4.917517 2.431994 20 O 5.654735 6.160248 6.098271 6.168651 2.785662 21 H 6.165853 6.684153 6.470288 6.761060 3.562670 16 17 18 19 20 16 H 0.000000 17 H 1.768874 0.000000 18 H 1.769038 1.771606 0.000000 19 O 3.369205 2.659408 2.739042 0.000000 20 O 3.798742 3.111050 2.497626 1.435591 0.000000 21 H 4.499302 3.995865 3.284012 1.856619 0.961766 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404500 1.461340 -1.616979 2 6 0 -1.450496 1.459215 -0.527453 3 1 0 -1.125697 2.435205 -0.165931 4 1 0 -2.483070 1.309399 -0.216351 5 6 0 -0.559095 0.366423 0.041832 6 6 0 0.877986 0.533747 -0.463880 7 1 0 1.209415 1.537432 -0.177728 8 1 0 0.844086 0.535787 -1.564070 9 6 0 1.850316 -0.478043 0.022041 10 1 0 1.504482 -1.491193 0.174694 11 6 0 3.307294 -0.211905 -0.053163 12 1 0 3.551381 0.789039 0.314056 13 1 0 3.678169 -0.260152 -1.087028 14 1 0 3.879563 -0.936880 0.524837 15 6 0 -0.621227 0.330163 1.560098 16 1 0 -0.251490 1.272327 1.966344 17 1 0 -0.004889 -0.479176 1.947928 18 1 0 -1.646020 0.186110 1.896259 19 8 0 -0.928138 -0.911678 -0.508290 20 8 0 -2.253571 -1.237913 -0.063632 21 1 0 -2.726421 -1.160115 -0.897511 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3575117 1.1638570 1.0794497 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.6821431861 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.6693803756 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011254 -0.001755 -0.000365 Ang= -1.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794327677 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003828 0.000152723 -0.000142761 2 6 -0.000404141 0.000730128 -0.000135213 3 1 -0.000320731 -0.000091704 -0.000152230 4 1 -0.000179331 0.000599009 0.000053660 5 6 0.002005853 -0.002194163 -0.001907644 6 6 0.000127695 0.001130538 0.000590318 7 1 0.000363402 -0.000042006 -0.000250351 8 1 0.000216316 0.000068582 -0.000109988 9 6 0.000484111 -0.000196201 -0.000583553 10 1 -0.000059116 0.000048286 0.000167488 11 6 0.000335729 -0.000335953 0.000377975 12 1 0.000014611 0.000017267 -0.000029534 13 1 0.000050990 0.000068069 -0.000035867 14 1 0.000227978 0.000088800 -0.000120152 15 6 -0.000217302 0.000408338 0.001019207 16 1 0.000048704 -0.000118099 0.000116918 17 1 -0.000116893 0.000156903 0.000182741 18 1 0.000221103 0.000096496 0.000264097 19 8 -0.005326619 0.000781811 0.004761165 20 8 0.004733095 -0.000581224 -0.005514808 21 1 -0.002201627 -0.000787601 0.001448530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005514808 RMS 0.001439910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007198318 RMS 0.001020629 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2650D-01 Trust test= 9.33D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00329 0.00342 0.00513 0.00818 Eigenvalues --- 0.00851 0.00953 0.00987 0.03779 0.04098 Eigenvalues --- 0.05424 0.05571 0.05590 0.05650 0.05692 Eigenvalues --- 0.05698 0.06944 0.07111 0.07196 0.09795 Eigenvalues --- 0.13164 0.15336 0.15459 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16323 0.16703 0.22014 Eigenvalues --- 0.22086 0.23472 0.28231 0.29188 0.30170 Eigenvalues --- 0.32804 0.32915 0.32996 0.33315 0.33623 Eigenvalues --- 0.33775 0.34053 0.34077 0.34104 0.34245 Eigenvalues --- 0.34316 0.34370 0.34835 0.35145 0.35972 Eigenvalues --- 0.40390 0.52693 RFO step: Lambda=-4.28962099D-04 EMin= 2.31315504D-03 Quartic linear search produced a step of -0.05254. Iteration 1 RMS(Cart)= 0.01352768 RMS(Int)= 0.00011629 Iteration 2 RMS(Cart)= 0.00016732 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00014 0.00060 -0.00189 -0.00128 2.05946 R2 2.06036 -0.00023 0.00059 -0.00284 -0.00225 2.05811 R3 2.05749 0.00011 0.00056 -0.00182 -0.00126 2.05623 R4 2.87392 0.00167 0.00121 0.00084 0.00205 2.87597 R5 2.89624 0.00174 0.00150 0.00028 0.00177 2.89801 R6 2.87233 0.00158 0.00120 0.00060 0.00180 2.87413 R7 2.72040 0.00098 0.00136 -0.00265 -0.00129 2.71910 R8 2.06932 0.00001 0.00057 -0.00213 -0.00156 2.06777 R9 2.08005 0.00010 0.00066 -0.00217 -0.00152 2.07853 R10 2.80627 0.00082 0.00110 -0.00176 -0.00066 2.80561 R11 2.04351 0.00000 0.00054 -0.00203 -0.00149 2.04202 R12 2.80245 0.00058 0.00105 -0.00228 -0.00124 2.80122 R13 2.06691 0.00001 0.00063 -0.00233 -0.00170 2.06521 R14 2.07763 0.00005 0.00071 -0.00255 -0.00183 2.07579 R15 2.05899 0.00000 0.00065 -0.00247 -0.00182 2.05717 R16 2.06094 -0.00004 0.00059 -0.00234 -0.00175 2.05919 R17 2.05739 -0.00011 0.00052 -0.00228 -0.00176 2.05563 R18 2.05621 -0.00014 0.00056 -0.00249 -0.00193 2.05428 R19 2.71287 -0.00330 0.00253 -0.01798 -0.01546 2.69742 R20 1.81747 -0.00024 0.00118 -0.00484 -0.00367 1.81381 A1 1.89334 -0.00020 -0.00023 -0.00096 -0.00119 1.89214 A2 1.90260 -0.00021 -0.00020 0.00092 0.00071 1.90332 A3 1.92909 0.00005 0.00020 -0.00010 0.00010 1.92919 A4 1.88699 -0.00053 -0.00024 -0.00298 -0.00322 1.88377 A5 1.92250 0.00020 0.00025 -0.00052 -0.00026 1.92223 A6 1.92842 0.00066 0.00019 0.00351 0.00370 1.93212 A7 1.92584 -0.00020 0.00002 -0.00390 -0.00390 1.92194 A8 1.94668 -0.00012 -0.00001 -0.00325 -0.00328 1.94340 A9 1.92267 0.00002 0.00000 0.00172 0.00173 1.92440 A10 1.95037 -0.00010 0.00034 -0.00361 -0.00330 1.94707 A11 1.78361 0.00027 -0.00022 0.00546 0.00524 1.78885 A12 1.92843 0.00017 -0.00013 0.00438 0.00425 1.93268 A13 1.87301 0.00012 -0.00010 0.00365 0.00355 1.87656 A14 1.87667 -0.00016 -0.00018 -0.00004 -0.00022 1.87646 A15 2.01705 0.00084 0.00062 0.00197 0.00259 2.01964 A16 1.84296 -0.00003 -0.00029 -0.00148 -0.00178 1.84118 A17 1.91858 -0.00042 -0.00002 -0.00125 -0.00128 1.91730 A18 1.92675 -0.00040 -0.00011 -0.00297 -0.00309 1.92367 A19 2.06592 -0.00018 -0.00012 0.00025 0.00012 2.06603 A20 2.09949 0.00030 0.00026 0.00068 0.00093 2.10043 A21 2.08231 -0.00010 -0.00029 0.00140 0.00110 2.08341 A22 1.94599 -0.00007 0.00022 -0.00134 -0.00113 1.94486 A23 1.95113 -0.00002 0.00032 -0.00154 -0.00121 1.94991 A24 1.94948 0.00040 0.00006 0.00248 0.00254 1.95202 A25 1.85521 -0.00007 -0.00018 -0.00037 -0.00055 1.85466 A26 1.88978 -0.00012 -0.00022 0.00054 0.00031 1.89009 A27 1.86761 -0.00016 -0.00024 0.00021 -0.00003 1.86758 A28 1.91518 0.00005 0.00027 -0.00101 -0.00073 1.91444 A29 1.92882 0.00024 0.00025 0.00047 0.00072 1.92954 A30 1.92864 0.00040 0.00010 0.00233 0.00242 1.93106 A31 1.89398 -0.00022 -0.00019 -0.00117 -0.00136 1.89262 A32 1.89503 -0.00023 -0.00020 -0.00054 -0.00074 1.89430 A33 1.90150 -0.00028 -0.00025 -0.00016 -0.00041 1.90108 A34 1.89661 0.00720 0.00064 0.02481 0.02545 1.92206 A35 1.73857 0.00498 0.00024 0.02847 0.02871 1.76728 D1 0.97695 0.00013 -0.00030 0.01387 0.01356 0.99051 D2 -3.12753 -0.00023 0.00014 0.00394 0.00408 -3.12345 D3 -0.97941 -0.00008 -0.00004 0.00851 0.00847 -0.97094 D4 -1.11507 0.00023 -0.00030 0.01546 0.01515 -1.09992 D5 1.06363 -0.00014 0.00014 0.00553 0.00567 1.06930 D6 -3.07143 0.00001 -0.00004 0.01010 0.01006 -3.06138 D7 3.08440 0.00034 -0.00029 0.01727 0.01697 3.10137 D8 -1.02009 -0.00003 0.00015 0.00734 0.00749 -1.01259 D9 1.12803 0.00012 -0.00003 0.01191 0.01188 1.13991 D10 0.99573 -0.00018 0.00064 0.00085 0.00149 0.99721 D11 -0.97976 -0.00012 0.00111 0.00083 0.00195 -0.97781 D12 -3.14038 -0.00005 0.00097 0.00338 0.00436 -3.13602 D13 -1.18086 0.00020 0.00040 0.01058 0.01097 -1.16989 D14 3.12684 0.00026 0.00086 0.01057 0.01143 3.13827 D15 0.96622 0.00032 0.00072 0.01312 0.01384 0.98006 D16 3.04022 -0.00011 0.00053 0.00402 0.00454 3.04476 D17 1.06473 -0.00005 0.00100 0.00401 0.00500 1.06973 D18 -1.09589 0.00002 0.00085 0.00656 0.00741 -1.08848 D19 -1.08793 0.00010 -0.00009 -0.00393 -0.00403 -1.09196 D20 3.10727 0.00019 -0.00019 -0.00214 -0.00233 3.10494 D21 1.00124 0.00011 -0.00010 -0.00378 -0.00389 0.99736 D22 1.07700 -0.00033 0.00018 -0.01416 -0.01398 1.06302 D23 -1.01098 -0.00024 0.00008 -0.01237 -0.01229 -1.02327 D24 -3.11701 -0.00032 0.00017 -0.01401 -0.01384 -3.13085 D25 3.05042 0.00004 0.00002 -0.00698 -0.00697 3.04345 D26 0.96244 0.00012 -0.00008 -0.00520 -0.00527 0.95716 D27 -1.14359 0.00005 0.00001 -0.00684 -0.00683 -1.15042 D28 -1.13894 0.00003 0.00011 0.00436 0.00447 -1.13447 D29 3.09747 0.00012 0.00021 0.00524 0.00545 3.10293 D30 1.01982 0.00002 0.00000 0.00445 0.00445 1.02427 D31 0.60289 -0.00018 0.00037 -0.00953 -0.00916 0.59373 D32 -2.82353 -0.00010 -0.00024 -0.00019 -0.00042 -2.82395 D33 2.72571 0.00026 0.00068 -0.00427 -0.00360 2.72211 D34 -0.70072 0.00034 0.00007 0.00507 0.00514 -0.69557 D35 -1.53126 -0.00026 0.00024 -0.00856 -0.00832 -1.53958 D36 1.32550 -0.00018 -0.00036 0.00079 0.00043 1.32592 D37 0.81268 -0.00008 0.00034 -0.00291 -0.00257 0.81011 D38 -1.26133 0.00006 0.00020 -0.00051 -0.00031 -1.26164 D39 2.92969 0.00000 0.00024 -0.00143 -0.00118 2.92851 D40 -2.61640 -0.00002 -0.00024 0.00634 0.00610 -2.61030 D41 1.59278 0.00013 -0.00038 0.00874 0.00836 1.60114 D42 -0.49939 0.00007 -0.00034 0.00782 0.00749 -0.49190 D43 1.93428 0.00024 0.00731 0.00590 0.01322 1.94750 Item Value Threshold Converged? Maximum Force 0.007198 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.079575 0.001800 NO RMS Displacement 0.013502 0.001200 NO Predicted change in Energy=-2.204230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.399826 1.418352 -1.654822 2 6 0 -1.443883 1.446547 -0.566257 3 1 0 -1.111186 2.428875 -0.233852 4 1 0 -2.476737 1.317604 -0.249123 5 6 0 -0.558127 0.363228 0.032100 6 6 0 0.882484 0.523461 -0.468682 7 1 0 1.214413 1.530940 -0.200143 8 1 0 0.854520 0.506645 -1.568110 9 6 0 1.854936 -0.478855 0.035228 10 1 0 1.509019 -1.487698 0.209153 11 6 0 3.311234 -0.212118 -0.038114 12 1 0 3.550987 0.794666 0.312953 13 1 0 3.684721 -0.275469 -1.069188 14 1 0 3.883859 -0.925278 0.552288 15 6 0 -0.625580 0.369475 1.551513 16 1 0 -0.248643 1.318505 1.931844 17 1 0 -0.017392 -0.432498 1.964109 18 1 0 -1.650963 0.244264 1.890107 19 8 0 -0.927171 -0.926255 -0.488901 20 8 0 -2.248084 -1.266292 -0.068102 21 1 0 -2.725353 -1.228338 -0.899991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089821 0.000000 3 H 1.767378 1.089105 0.000000 4 H 1.773661 1.088111 1.760649 0.000000 5 C 2.160428 1.521899 2.154879 2.161246 0.000000 6 C 2.723361 2.504714 2.767755 3.458791 1.533563 7 H 2.993829 2.684716 2.493158 3.697634 2.135272 8 H 2.433271 2.677645 3.056013 3.673507 2.139348 9 C 4.129060 3.866674 4.162352 4.698032 2.555775 10 H 4.514523 4.234464 4.732999 4.895507 2.780354 11 C 5.240827 5.063719 5.154703 5.990424 3.912532 12 H 5.363923 5.113383 4.970462 6.076417 4.141235 13 H 5.391162 5.433311 5.568841 6.416693 4.429732 14 H 6.187186 5.938143 6.067853 6.791904 4.654254 15 C 3.461240 2.512897 2.768478 2.751003 1.520923 16 H 3.768205 2.772275 2.582081 3.117855 2.148806 17 H 4.293417 3.459543 3.770262 3.742944 2.158294 18 H 3.742736 2.742643 3.094364 2.531850 2.158851 19 O 2.660819 2.429643 3.369838 2.737435 1.438888 20 O 3.231800 2.873046 3.869660 2.600302 2.349751 21 H 3.054793 2.984720 4.052713 2.639557 2.845829 6 7 8 9 10 6 C 0.000000 7 H 1.094214 0.000000 8 H 1.099912 1.746436 0.000000 9 C 1.484663 2.122486 2.131369 0.000000 10 H 2.212865 3.060473 2.750352 1.080589 0.000000 11 C 2.573965 2.731513 2.982105 1.482341 2.221762 12 H 2.793817 2.502987 3.300347 2.139060 3.064245 13 H 2.975136 3.181317 2.978366 2.146909 2.799525 14 H 3.485610 3.704741 3.965273 2.140835 2.464533 15 C 2.525699 2.793362 3.455656 3.028488 3.131698 16 H 2.770211 2.594423 3.758426 3.354504 3.732535 17 H 2.764436 3.171186 3.757498 2.688557 2.554065 18 H 3.472779 3.772938 4.278499 4.031725 3.976278 19 O 2.318822 3.272243 2.528303 2.866181 2.595673 20 O 3.628241 4.453182 3.875497 4.179175 3.773819 21 H 4.033772 4.860572 4.033862 4.734491 4.384903 11 12 13 14 15 11 C 0.000000 12 H 1.092861 0.000000 13 H 1.098462 1.753109 0.000000 14 H 1.088610 1.768133 1.758150 0.000000 15 C 4.285285 4.377045 5.085541 4.796861 0.000000 16 H 4.346984 4.163220 5.197913 4.900542 1.089674 17 H 3.890658 4.118928 4.788652 4.178018 1.087791 18 H 5.343195 5.463574 6.123486 5.813076 1.087076 19 O 4.321722 4.863994 4.693592 4.922407 2.435808 20 O 5.658463 6.166196 6.097711 6.172673 2.816275 21 H 6.181903 6.704940 6.482719 6.773673 3.601656 16 17 18 19 20 16 H 0.000000 17 H 1.766502 0.000000 18 H 1.766985 1.769757 0.000000 19 O 3.370364 2.662471 2.748394 0.000000 20 O 3.831282 3.130668 2.544193 1.427413 0.000000 21 H 4.543104 4.021130 3.332794 1.869147 0.959826 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.406328 1.426360 -1.645309 2 6 0 -1.444043 1.455894 -0.556542 3 1 0 -1.105406 2.437194 -0.227112 4 1 0 -2.475588 1.331551 -0.233371 5 6 0 -0.559350 0.369567 0.037922 6 6 0 0.879022 0.523322 -0.471257 7 1 0 1.216629 1.529709 -0.205715 8 1 0 0.844703 0.505452 -1.570488 9 6 0 1.850202 -0.482460 0.028179 10 1 0 1.501132 -1.489682 0.205175 11 6 0 3.307144 -0.221812 -0.053773 12 1 0 3.553045 0.784348 0.294824 13 1 0 3.674465 -0.287800 -1.086895 14 1 0 3.880193 -0.936700 0.534123 15 6 0 -0.618087 0.377709 1.557688 16 1 0 -0.235075 1.325580 1.934827 17 1 0 -0.010858 -0.426327 1.967674 18 1 0 -1.642025 0.257090 1.902272 19 8 0 -0.936676 -0.918936 -0.479559 20 8 0 -2.256550 -1.253072 -0.050850 21 1 0 -2.738409 -1.214035 -0.880039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3294100 1.1633504 1.0761783 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.3287186249 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.3159717372 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.011003 -0.000302 0.000985 Ang= 1.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794490874 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059175 0.000031470 -0.000562497 2 6 -0.000252452 0.000022953 -0.000049353 3 1 0.000079722 0.000611898 0.000150168 4 1 -0.000673109 -0.000052362 0.000096720 5 6 -0.000499651 -0.000315607 -0.000499417 6 6 -0.000168459 -0.000457945 -0.000070584 7 1 -0.000042466 0.000441217 0.000151764 8 1 0.000059662 0.000070094 -0.000701195 9 6 0.000060737 -0.000279482 0.000104923 10 1 -0.000202265 -0.000459891 0.000192812 11 6 -0.000027033 -0.000107239 0.000084575 12 1 0.000254153 0.000571937 0.000204125 13 1 0.000354203 0.000030877 -0.000609376 14 1 0.000375603 -0.000358620 0.000264086 15 6 -0.000154024 -0.000162656 0.000128465 16 1 0.000135360 0.000453845 0.000284323 17 1 0.000244996 -0.000405916 0.000335204 18 1 -0.000656722 -0.000149750 0.000319268 19 8 -0.000490175 -0.000736696 -0.000134645 20 8 0.002183899 0.000690780 0.001976652 21 1 -0.000522803 0.000561095 -0.001666020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002183899 RMS 0.000550225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848300 RMS 0.000519367 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-04 DEPred=-2.20D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 8.4853D-01 2.1074D-01 Trust test= 7.40D-01 RLast= 7.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00329 0.00342 0.00502 0.00817 Eigenvalues --- 0.00850 0.00943 0.00992 0.03763 0.04331 Eigenvalues --- 0.05411 0.05552 0.05574 0.05628 0.05647 Eigenvalues --- 0.05699 0.06906 0.07096 0.07206 0.09830 Eigenvalues --- 0.13182 0.15356 0.15584 0.15927 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16104 0.16694 0.21969 Eigenvalues --- 0.22113 0.25234 0.28102 0.29188 0.29972 Eigenvalues --- 0.32801 0.32919 0.32996 0.33347 0.33618 Eigenvalues --- 0.33786 0.34055 0.34076 0.34104 0.34240 Eigenvalues --- 0.34322 0.34369 0.35090 0.35715 0.37843 Eigenvalues --- 0.41911 0.54487 RFO step: Lambda=-1.03555718D-04 EMin= 2.30818848D-03 Quartic linear search produced a step of -0.20070. Iteration 1 RMS(Cart)= 0.01832687 RMS(Int)= 0.00091021 Iteration 2 RMS(Cart)= 0.00086557 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00056 0.00026 0.00076 0.00102 2.06048 R2 2.05811 0.00062 0.00045 0.00047 0.00092 2.05903 R3 2.05623 0.00067 0.00025 0.00102 0.00127 2.05751 R4 2.87597 0.00111 -0.00041 0.00402 0.00360 2.87958 R5 2.89801 0.00069 -0.00036 0.00288 0.00252 2.90054 R6 2.87413 0.00108 -0.00036 0.00383 0.00347 2.87760 R7 2.71910 -0.00083 0.00026 -0.00217 -0.00191 2.71719 R8 2.06777 0.00043 0.00031 0.00035 0.00067 2.06843 R9 2.07853 0.00070 0.00030 0.00104 0.00135 2.07988 R10 2.80561 0.00102 0.00013 0.00225 0.00238 2.80799 R11 2.04202 0.00053 0.00030 0.00055 0.00085 2.04286 R12 2.80122 0.00097 0.00025 0.00183 0.00208 2.80330 R13 2.06521 0.00065 0.00034 0.00080 0.00114 2.06635 R14 2.07579 0.00069 0.00037 0.00088 0.00125 2.07704 R15 2.05717 0.00058 0.00036 0.00056 0.00093 2.05810 R16 2.05919 0.00054 0.00035 0.00051 0.00086 2.06005 R17 2.05563 0.00056 0.00035 0.00054 0.00089 2.05652 R18 2.05428 0.00074 0.00039 0.00086 0.00125 2.05552 R19 2.69742 -0.00174 0.00310 -0.01046 -0.00736 2.69006 R20 1.81381 0.00173 0.00074 0.00102 0.00176 1.81556 A1 1.89214 -0.00009 0.00024 -0.00080 -0.00056 1.89158 A2 1.90332 -0.00012 -0.00014 -0.00059 -0.00074 1.90258 A3 1.92919 0.00007 -0.00002 0.00035 0.00033 1.92951 A4 1.88377 -0.00010 0.00065 -0.00181 -0.00117 1.88261 A5 1.92223 0.00016 0.00005 0.00086 0.00091 1.92314 A6 1.93212 0.00006 -0.00074 0.00188 0.00114 1.93326 A7 1.92194 0.00018 0.00078 0.00081 0.00160 1.92353 A8 1.94340 -0.00017 0.00066 -0.00164 -0.00098 1.94242 A9 1.92440 0.00002 -0.00035 -0.00057 -0.00092 1.92347 A10 1.94707 0.00025 0.00066 0.00114 0.00181 1.94888 A11 1.78885 -0.00015 -0.00105 0.00112 0.00007 1.78892 A12 1.93268 -0.00012 -0.00085 -0.00063 -0.00149 1.93119 A13 1.87656 -0.00027 -0.00071 -0.00006 -0.00077 1.87579 A14 1.87646 -0.00001 0.00004 0.00028 0.00032 1.87678 A15 2.01964 0.00032 -0.00052 0.00251 0.00199 2.02163 A16 1.84118 0.00003 0.00036 -0.00127 -0.00092 1.84026 A17 1.91730 0.00003 0.00026 -0.00027 -0.00001 1.91729 A18 1.92367 -0.00013 0.00062 -0.00149 -0.00087 1.92279 A19 2.06603 -0.00007 -0.00002 -0.00014 -0.00016 2.06587 A20 2.10043 0.00011 -0.00019 0.00090 0.00071 2.10114 A21 2.08341 -0.00003 -0.00022 0.00053 0.00031 2.08372 A22 1.94486 0.00011 0.00023 0.00004 0.00026 1.94512 A23 1.94991 0.00015 0.00024 0.00026 0.00050 1.95041 A24 1.95202 0.00006 -0.00051 0.00142 0.00091 1.95293 A25 1.85466 -0.00014 0.00011 -0.00092 -0.00081 1.85386 A26 1.89009 -0.00010 -0.00006 -0.00039 -0.00045 1.88964 A27 1.86758 -0.00011 0.00001 -0.00057 -0.00056 1.86702 A28 1.91444 0.00011 0.00015 0.00039 0.00054 1.91498 A29 1.92954 0.00015 -0.00015 0.00106 0.00091 1.93045 A30 1.93106 0.00007 -0.00049 0.00131 0.00082 1.93189 A31 1.89262 -0.00010 0.00027 -0.00086 -0.00059 1.89203 A32 1.89430 -0.00009 0.00015 -0.00078 -0.00063 1.89367 A33 1.90108 -0.00015 0.00008 -0.00120 -0.00112 1.89997 A34 1.92206 -0.00285 -0.00511 0.00260 -0.00251 1.91955 A35 1.76728 -0.00088 -0.00576 0.00862 0.00285 1.77013 D1 0.99051 -0.00012 -0.00272 -0.00008 -0.00280 0.98771 D2 -3.12345 0.00021 -0.00082 0.00081 -0.00001 -3.12346 D3 -0.97094 -0.00005 -0.00170 -0.00155 -0.00325 -0.97419 D4 -1.09992 -0.00015 -0.00304 0.00014 -0.00290 -1.10282 D5 1.06930 0.00018 -0.00114 0.00103 -0.00011 1.06919 D6 -3.06138 -0.00008 -0.00202 -0.00133 -0.00335 -3.06473 D7 3.10137 -0.00017 -0.00341 0.00065 -0.00275 3.09862 D8 -1.01259 0.00016 -0.00150 0.00155 0.00004 -1.01255 D9 1.13991 -0.00010 -0.00238 -0.00082 -0.00320 1.13671 D10 0.99721 -0.00002 -0.00030 0.00477 0.00447 1.00168 D11 -0.97781 0.00008 -0.00039 0.00613 0.00574 -0.97208 D12 -3.13602 0.00004 -0.00087 0.00611 0.00523 -3.13079 D13 -1.16989 -0.00011 -0.00220 0.00548 0.00328 -1.16661 D14 3.13827 -0.00001 -0.00229 0.00684 0.00455 -3.14037 D15 0.98006 -0.00005 -0.00278 0.00682 0.00404 0.98410 D16 3.04476 0.00001 -0.00091 0.00505 0.00414 3.04890 D17 1.06973 0.00011 -0.00100 0.00641 0.00541 1.07514 D18 -1.08848 0.00006 -0.00149 0.00639 0.00490 -1.08357 D19 -1.09196 -0.00013 0.00081 -0.00069 0.00012 -1.09184 D20 3.10494 -0.00017 0.00047 -0.00053 -0.00006 3.10488 D21 0.99736 -0.00013 0.00078 -0.00058 0.00020 0.99755 D22 1.06302 0.00016 0.00281 -0.00001 0.00280 1.06582 D23 -1.02327 0.00012 0.00247 0.00016 0.00262 -1.02064 D24 -3.13085 0.00016 0.00278 0.00010 0.00288 -3.12797 D25 3.04345 0.00005 0.00140 0.00165 0.00305 3.04651 D26 0.95716 0.00001 0.00106 0.00182 0.00288 0.96004 D27 -1.15042 0.00005 0.00137 0.00176 0.00313 -1.14729 D28 -1.13447 0.00006 -0.00090 -0.00315 -0.00405 -1.13852 D29 3.10293 -0.00008 -0.00109 -0.00442 -0.00552 3.09741 D30 1.02427 -0.00023 -0.00089 -0.00608 -0.00697 1.01729 D31 0.59373 0.00004 0.00184 -0.00591 -0.00407 0.58966 D32 -2.82395 0.00006 0.00008 -0.00058 -0.00050 -2.82445 D33 2.72211 -0.00006 0.00072 -0.00438 -0.00366 2.71845 D34 -0.69557 -0.00003 -0.00103 0.00095 -0.00009 -0.69566 D35 -1.53958 -0.00008 0.00167 -0.00695 -0.00528 -1.54486 D36 1.32592 -0.00006 -0.00009 -0.00162 -0.00171 1.32422 D37 0.81011 0.00002 0.00052 0.00068 0.00119 0.81130 D38 -1.26164 0.00002 0.00006 0.00164 0.00171 -1.25993 D39 2.92851 0.00001 0.00024 0.00121 0.00144 2.92995 D40 -2.61030 0.00004 -0.00122 0.00595 0.00473 -2.60557 D41 1.60114 0.00004 -0.00168 0.00692 0.00524 1.60638 D42 -0.49190 0.00003 -0.00150 0.00648 0.00498 -0.48692 D43 1.94750 -0.00068 -0.00265 -0.10069 -0.10335 1.84415 Item Value Threshold Converged? Maximum Force 0.002848 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.152754 0.001800 NO RMS Displacement 0.018525 0.001200 NO Predicted change in Energy=-6.273781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401040 1.408544 -1.661487 2 6 0 -1.448501 1.436862 -0.572528 3 1 0 -1.122749 2.421991 -0.239941 4 1 0 -2.482617 1.303534 -0.259025 5 6 0 -0.557772 0.357272 0.030026 6 6 0 0.884680 0.520693 -0.468513 7 1 0 1.213963 1.528707 -0.197301 8 1 0 0.858760 0.507023 -1.568748 9 6 0 1.860597 -0.481108 0.033431 10 1 0 1.516259 -1.490849 0.208062 11 6 0 3.317462 -0.211040 -0.038747 12 1 0 3.555586 0.795431 0.316186 13 1 0 3.691871 -0.269290 -1.070491 14 1 0 3.892515 -0.925243 0.548934 15 6 0 -0.631128 0.365175 1.550996 16 1 0 -0.260731 1.316955 1.932188 17 1 0 -0.020317 -0.433122 1.968066 18 1 0 -1.657438 0.234744 1.886918 19 8 0 -0.921832 -0.933506 -0.488471 20 8 0 -2.236523 -1.275507 -0.062997 21 1 0 -2.737815 -1.147503 -0.872547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090361 0.000000 3 H 1.767855 1.089591 0.000000 4 H 1.774186 1.088786 1.760838 0.000000 5 C 2.162751 1.523806 2.157579 2.164253 0.000000 6 C 2.726900 2.508769 2.774338 3.463439 1.534899 7 H 2.999420 2.690343 2.501998 3.703945 2.136113 8 H 2.434756 2.679647 3.059282 3.676221 2.141276 9 C 4.133015 3.872458 4.171699 4.704677 2.559571 10 H 4.518001 4.239176 4.740822 4.900791 2.783676 11 C 5.246008 5.070987 5.166121 5.998613 3.917287 12 H 5.371708 5.122708 4.984155 6.086783 4.146515 13 H 5.394641 5.438966 5.577936 6.423126 4.434318 14 H 6.193081 5.946736 6.081050 6.801657 4.660382 15 C 3.464309 2.515147 2.771216 2.754034 1.522759 16 H 3.771365 2.774667 2.585020 3.120636 2.151150 17 H 4.297882 3.462826 3.773900 3.746842 2.160921 18 H 3.746295 2.745472 3.097333 2.535410 2.161557 19 O 2.662857 2.429628 3.370682 2.737342 1.437876 20 O 3.233781 2.870113 3.865656 2.598161 2.343678 21 H 2.990447 2.903668 3.968617 2.539511 2.798496 6 7 8 9 10 6 C 0.000000 7 H 1.094567 0.000000 8 H 1.100624 1.746675 0.000000 9 C 1.485923 2.123849 2.132383 0.000000 10 H 2.214260 3.061605 2.753334 1.081037 0.000000 11 C 2.576540 2.734331 2.983577 1.483442 2.223322 12 H 2.797316 2.506904 3.302882 2.140675 3.065555 13 H 2.977712 3.183596 2.979503 2.148738 2.803603 14 H 3.488982 3.708555 3.967320 2.142822 2.466312 15 C 2.529877 2.795480 3.460157 3.037745 3.139995 16 H 2.776575 2.598901 3.763748 3.367246 3.743537 17 H 2.768700 3.171913 3.763735 2.698695 2.564658 18 H 3.477382 3.776672 4.283341 4.040351 3.983539 19 O 2.319176 3.272445 2.532317 2.866873 2.596166 20 O 3.623905 4.448315 3.876271 4.174538 3.768716 21 H 4.008565 4.820229 4.019640 4.733949 4.402584 11 12 13 14 15 11 C 0.000000 12 H 1.093464 0.000000 13 H 1.099123 1.753590 0.000000 14 H 1.089101 1.768731 1.758713 0.000000 15 C 4.295424 4.386166 5.095396 4.809641 0.000000 16 H 4.361515 4.177048 5.211076 4.918363 1.090131 17 H 3.900947 4.126152 4.800001 4.191225 1.088263 18 H 5.353180 5.473316 6.133142 5.825611 1.087736 19 O 4.323866 4.866618 4.697466 4.924857 2.435264 20 O 5.655124 6.162880 6.096997 6.169461 2.806084 21 H 6.183734 6.692906 6.492404 6.784636 3.549633 16 17 18 19 20 16 H 0.000000 17 H 1.766877 0.000000 18 H 1.767490 1.769971 0.000000 19 O 3.370641 2.664149 2.747435 0.000000 20 O 3.821698 3.121923 2.533450 1.423519 0.000000 21 H 4.480630 3.995526 3.269935 1.868450 0.960756 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.408735 1.439204 -1.636006 2 6 0 -1.451059 1.455726 -0.546592 3 1 0 -1.120263 2.435993 -0.204745 4 1 0 -2.484182 1.322597 -0.229752 5 6 0 -0.561406 0.366461 0.039926 6 6 0 0.879298 0.530278 -0.463512 7 1 0 1.213422 1.534090 -0.182799 8 1 0 0.848242 0.528785 -1.563697 9 6 0 1.853949 -0.480399 0.022860 10 1 0 1.506824 -1.490781 0.188010 11 6 0 3.311417 -0.214674 -0.053144 12 1 0 3.554766 0.786995 0.311691 13 1 0 3.680842 -0.262904 -1.087199 14 1 0 3.886632 -0.937305 0.523981 15 6 0 -0.627700 0.357916 1.561217 16 1 0 -0.252155 1.304144 1.951092 17 1 0 -0.017817 -0.447055 1.966654 18 1 0 -1.652905 0.227410 1.900470 19 8 0 -0.932459 -0.917258 -0.490993 20 8 0 -2.246380 -1.259290 -0.063169 21 1 0 -2.750950 -1.120642 -0.868921 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3330082 1.1621297 1.0757547 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.3109058357 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2981262479 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005404 0.000556 -0.001127 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794537966 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020610 0.000001217 -0.000267897 2 6 0.000333090 -0.000137685 -0.000079423 3 1 -0.000018928 0.000245259 0.000079467 4 1 -0.000291179 0.000065816 0.000220297 5 6 0.000366412 0.000090268 0.000361073 6 6 -0.000215523 -0.000041976 -0.000030014 7 1 -0.000002652 0.000252770 0.000106588 8 1 -0.000035451 0.000007802 -0.000252876 9 6 -0.000168234 -0.000108577 0.000180100 10 1 -0.000080138 -0.000159659 0.000119233 11 6 -0.000175763 0.000056204 -0.000099386 12 1 0.000103319 0.000233511 0.000115510 13 1 0.000119221 0.000028114 -0.000238665 14 1 0.000060683 -0.000186492 0.000123811 15 6 0.000064624 0.000200444 -0.000129876 16 1 0.000100619 0.000230364 0.000099209 17 1 0.000150231 -0.000232756 0.000044832 18 1 -0.000185544 -0.000087564 -0.000001585 19 8 0.000125358 -0.000329106 -0.000335315 20 8 0.000318316 -0.000095510 0.000943700 21 1 -0.000589071 -0.000032444 -0.000958784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958784 RMS 0.000252042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110374 RMS 0.000179757 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.71D-05 DEPred=-6.27D-05 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2004D-01 Trust test= 7.51D-01 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00234 0.00327 0.00343 0.00696 0.00819 Eigenvalues --- 0.00851 0.00939 0.01024 0.03753 0.04341 Eigenvalues --- 0.05421 0.05537 0.05568 0.05631 0.05689 Eigenvalues --- 0.05748 0.06899 0.07088 0.07209 0.09880 Eigenvalues --- 0.13170 0.15005 0.15518 0.15929 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16061 0.16120 0.16709 0.22057 Eigenvalues --- 0.22385 0.24308 0.28692 0.29187 0.30256 Eigenvalues --- 0.32897 0.32929 0.32996 0.33586 0.33611 Eigenvalues --- 0.33767 0.34052 0.34076 0.34105 0.34232 Eigenvalues --- 0.34320 0.34384 0.34752 0.35291 0.35782 Eigenvalues --- 0.42818 0.53201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.05845838D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78384 0.21616 Iteration 1 RMS(Cart)= 0.00646272 RMS(Int)= 0.00009895 Iteration 2 RMS(Cart)= 0.00009223 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06048 0.00027 -0.00022 0.00093 0.00071 2.06119 R2 2.05903 0.00024 -0.00020 0.00090 0.00070 2.05973 R3 2.05751 0.00033 -0.00028 0.00113 0.00086 2.05836 R4 2.87958 0.00012 -0.00078 0.00119 0.00041 2.87999 R5 2.90054 -0.00037 -0.00055 -0.00034 -0.00089 2.89965 R6 2.87760 0.00001 -0.00075 0.00090 0.00015 2.87775 R7 2.71719 0.00057 0.00041 0.00058 0.00099 2.71818 R8 2.06843 0.00026 -0.00014 0.00083 0.00069 2.06912 R9 2.07988 0.00025 -0.00029 0.00103 0.00074 2.08061 R10 2.80799 0.00007 -0.00051 0.00087 0.00035 2.80834 R11 2.04286 0.00019 -0.00018 0.00072 0.00054 2.04341 R12 2.80330 0.00013 -0.00045 0.00096 0.00051 2.80381 R13 2.06635 0.00028 -0.00025 0.00101 0.00077 2.06711 R14 2.07704 0.00026 -0.00027 0.00104 0.00077 2.07781 R15 2.05810 0.00022 -0.00020 0.00084 0.00064 2.05874 R16 2.06005 0.00027 -0.00019 0.00092 0.00073 2.06078 R17 2.05652 0.00027 -0.00019 0.00093 0.00073 2.05725 R18 2.05552 0.00018 -0.00027 0.00086 0.00059 2.05611 R19 2.69006 0.00028 0.00159 -0.00069 0.00090 2.69096 R20 1.81556 0.00111 -0.00038 0.00223 0.00185 1.81741 A1 1.89158 -0.00003 0.00012 -0.00007 0.00005 1.89164 A2 1.90258 0.00004 0.00016 0.00022 0.00038 1.90296 A3 1.92951 0.00001 -0.00007 0.00034 0.00027 1.92979 A4 1.88261 -0.00011 0.00025 -0.00104 -0.00079 1.88182 A5 1.92314 0.00009 -0.00020 0.00051 0.00031 1.92345 A6 1.93326 -0.00001 -0.00025 0.00000 -0.00024 1.93301 A7 1.92353 -0.00002 -0.00034 0.00020 -0.00015 1.92338 A8 1.94242 0.00001 0.00021 0.00008 0.00029 1.94271 A9 1.92347 0.00004 0.00020 0.00020 0.00040 1.92387 A10 1.94888 -0.00003 -0.00039 0.00021 -0.00018 1.94870 A11 1.78892 -0.00006 -0.00001 -0.00081 -0.00082 1.78810 A12 1.93119 0.00006 0.00032 0.00007 0.00039 1.93157 A13 1.87579 0.00004 0.00017 -0.00070 -0.00054 1.87525 A14 1.87678 0.00008 -0.00007 0.00032 0.00025 1.87703 A15 2.02163 -0.00035 -0.00043 -0.00086 -0.00129 2.02034 A16 1.84026 -0.00003 0.00020 0.00023 0.00043 1.84069 A17 1.91729 0.00014 0.00000 0.00044 0.00044 1.91773 A18 1.92279 0.00014 0.00019 0.00064 0.00083 1.92362 A19 2.06587 0.00005 0.00004 0.00014 0.00017 2.06605 A20 2.10114 -0.00012 -0.00015 -0.00021 -0.00036 2.10078 A21 2.08372 0.00007 -0.00007 0.00032 0.00025 2.08397 A22 1.94512 0.00007 -0.00006 0.00046 0.00040 1.94553 A23 1.95041 0.00007 -0.00011 0.00059 0.00048 1.95089 A24 1.95293 -0.00012 -0.00020 -0.00052 -0.00072 1.95222 A25 1.85386 -0.00004 0.00017 -0.00023 -0.00006 1.85380 A26 1.88964 0.00001 0.00010 -0.00022 -0.00012 1.88951 A27 1.86702 0.00002 0.00012 -0.00010 0.00002 1.86703 A28 1.91498 0.00005 -0.00012 0.00057 0.00046 1.91544 A29 1.93045 -0.00009 -0.00020 -0.00029 -0.00049 1.92996 A30 1.93189 -0.00008 -0.00018 -0.00031 -0.00049 1.93139 A31 1.89203 0.00003 0.00013 0.00014 0.00027 1.89230 A32 1.89367 0.00005 0.00014 0.00030 0.00043 1.89410 A33 1.89997 0.00004 0.00024 -0.00039 -0.00015 1.89982 A34 1.91955 0.00031 0.00054 -0.00148 -0.00093 1.91862 A35 1.77013 0.00008 -0.00062 -0.00060 -0.00121 1.76892 D1 0.98771 0.00001 0.00061 0.00313 0.00373 0.99145 D2 -3.12346 -0.00004 0.00000 0.00360 0.00360 -3.11985 D3 -0.97419 0.00007 0.00070 0.00388 0.00458 -0.96961 D4 -1.10282 -0.00002 0.00063 0.00267 0.00330 -1.09953 D5 1.06919 -0.00007 0.00002 0.00314 0.00316 1.07236 D6 -3.06473 0.00004 0.00072 0.00342 0.00414 -3.06059 D7 3.09862 0.00006 0.00059 0.00363 0.00423 3.10284 D8 -1.01255 0.00001 -0.00001 0.00411 0.00410 -1.00846 D9 1.13671 0.00012 0.00069 0.00438 0.00508 1.14178 D10 1.00168 0.00000 -0.00097 -0.00290 -0.00386 0.99782 D11 -0.97208 -0.00003 -0.00124 -0.00297 -0.00421 -0.97629 D12 -3.13079 -0.00004 -0.00113 -0.00346 -0.00460 -3.13539 D13 -1.16661 0.00003 -0.00071 -0.00329 -0.00400 -1.17061 D14 -3.14037 0.00000 -0.00098 -0.00337 -0.00435 3.13847 D15 0.98410 -0.00001 -0.00087 -0.00386 -0.00473 0.97937 D16 3.04890 0.00000 -0.00089 -0.00301 -0.00390 3.04500 D17 1.07514 -0.00003 -0.00117 -0.00308 -0.00425 1.07089 D18 -1.08357 -0.00003 -0.00106 -0.00357 -0.00463 -1.08821 D19 -1.09184 0.00004 -0.00003 0.00192 0.00190 -1.08994 D20 3.10488 0.00003 0.00001 0.00157 0.00158 3.10646 D21 0.99755 0.00009 -0.00004 0.00246 0.00242 0.99997 D22 1.06582 0.00000 -0.00060 0.00239 0.00179 1.06761 D23 -1.02064 -0.00002 -0.00057 0.00203 0.00147 -1.01918 D24 -3.12797 0.00004 -0.00062 0.00293 0.00231 -3.12567 D25 3.04651 -0.00005 -0.00066 0.00157 0.00091 3.04742 D26 0.96004 -0.00007 -0.00062 0.00121 0.00059 0.96063 D27 -1.14729 -0.00001 -0.00068 0.00211 0.00143 -1.14586 D28 -1.13852 0.00002 0.00087 0.00182 0.00270 -1.13582 D29 3.09741 0.00005 0.00119 0.00194 0.00313 3.10054 D30 1.01729 0.00009 0.00151 0.00210 0.00361 1.02090 D31 0.58966 0.00000 0.00088 -0.00244 -0.00156 0.58810 D32 -2.82445 0.00000 0.00011 -0.00136 -0.00125 -2.82570 D33 2.71845 -0.00010 0.00079 -0.00364 -0.00285 2.71559 D34 -0.69566 -0.00009 0.00002 -0.00257 -0.00255 -0.69821 D35 -1.54486 0.00003 0.00114 -0.00274 -0.00160 -1.54646 D36 1.32422 0.00004 0.00037 -0.00167 -0.00130 1.32292 D37 0.81130 0.00005 -0.00026 0.00285 0.00259 0.81390 D38 -1.25993 0.00001 -0.00037 0.00244 0.00207 -1.25786 D39 2.92995 0.00002 -0.00031 0.00253 0.00222 2.93216 D40 -2.60557 0.00005 -0.00102 0.00391 0.00288 -2.60268 D41 1.60638 0.00001 -0.00113 0.00350 0.00237 1.60875 D42 -0.48692 0.00002 -0.00108 0.00358 0.00251 -0.48442 D43 1.84415 0.00031 0.02234 0.01160 0.03394 1.87808 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.044565 0.001800 NO RMS Displacement 0.006452 0.001200 NO Predicted change in Energy=-1.010277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404746 1.410934 -1.659725 2 6 0 -1.447860 1.440522 -0.570242 3 1 0 -1.118461 2.425581 -0.239829 4 1 0 -2.481439 1.310565 -0.252020 5 6 0 -0.557828 0.358986 0.030403 6 6 0 0.883792 0.521013 -0.469552 7 1 0 1.212882 1.530184 -0.200952 8 1 0 0.857308 0.504071 -1.570117 9 6 0 1.859029 -0.479848 0.036128 10 1 0 1.513634 -1.488635 0.215886 11 6 0 3.316325 -0.211332 -0.038639 12 1 0 3.556475 0.795873 0.314088 13 1 0 3.689936 -0.272346 -1.070945 14 1 0 3.890984 -0.925342 0.550285 15 6 0 -0.629068 0.365356 1.551561 16 1 0 -0.258544 1.317118 1.933777 17 1 0 -0.017196 -0.433700 1.966633 18 1 0 -1.655236 0.233518 1.888379 19 8 0 -0.923223 -0.931383 -0.489623 20 8 0 -2.239860 -1.270285 -0.066096 21 1 0 -2.733674 -1.171086 -0.885388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090737 0.000000 3 H 1.768494 1.089963 0.000000 4 H 1.775098 1.089239 1.760999 0.000000 5 C 2.163423 1.524025 2.158275 2.164612 0.000000 6 C 2.728713 2.508432 2.772935 3.463451 1.534430 7 H 2.999035 2.687742 2.497681 3.701196 2.135566 8 H 2.438713 2.681509 3.060316 3.679001 2.141338 9 C 4.135602 3.871824 4.169307 4.704070 2.558295 10 H 4.521323 4.238915 4.738849 4.900517 2.781917 11 C 5.248636 5.070372 5.163440 5.997981 3.916515 12 H 5.374752 5.122595 4.981747 6.086198 4.147148 13 H 5.397766 5.438894 5.575863 6.423560 4.433401 14 H 6.195731 5.946103 6.078446 6.800790 4.659581 15 C 3.465150 2.515641 2.773646 2.752745 1.522838 16 H 3.773040 2.774853 2.587027 3.117534 2.151841 17 H 4.298655 3.463414 3.775810 3.746648 2.160930 18 H 3.746745 2.746758 3.102022 2.534552 2.161509 19 O 2.662227 2.430571 3.371902 2.740588 1.438399 20 O 3.228933 2.868781 3.866154 2.598791 2.343730 21 H 3.005408 2.927991 3.995206 2.573590 2.813200 6 7 8 9 10 6 C 0.000000 7 H 1.094930 0.000000 8 H 1.101014 1.747557 0.000000 9 C 1.486110 2.124604 2.133440 0.000000 10 H 2.214772 3.062266 2.755258 1.081324 0.000000 11 C 2.576671 2.735634 2.983955 1.483712 2.223956 12 H 2.798728 2.509365 3.304676 2.141506 3.066238 13 H 2.977505 3.184619 2.979224 2.149625 2.805634 14 H 3.489300 3.710282 3.967683 2.142816 2.465951 15 C 2.529401 2.796588 3.460264 3.033403 3.132488 16 H 2.777535 2.601453 3.766092 3.363670 3.736845 17 H 2.767355 3.173067 3.762017 2.692434 2.553712 18 H 3.476946 3.777929 4.283372 4.036061 3.975523 19 O 2.318439 3.271939 2.529483 2.867268 2.597412 20 O 3.623359 4.447723 3.873354 4.175660 3.770400 21 H 4.015243 4.831212 4.021213 4.734968 4.399235 11 12 13 14 15 11 C 0.000000 12 H 1.093869 0.000000 13 H 1.099529 1.754201 0.000000 14 H 1.089438 1.769255 1.759321 0.000000 15 C 4.292718 4.385824 5.092936 4.806175 0.000000 16 H 4.359618 4.177255 5.210109 4.915410 1.090518 17 H 3.896528 4.124789 4.795388 4.185884 1.088651 18 H 5.350487 5.473259 6.130608 5.821856 1.088048 19 O 4.323844 4.867963 4.696115 4.925244 2.436081 20 O 5.656265 6.165311 6.096564 6.171399 2.808343 21 H 6.183898 6.698779 6.488831 6.782893 3.567735 16 17 18 19 20 16 H 0.000000 17 H 1.767679 0.000000 18 H 1.768333 1.770445 0.000000 19 O 3.372006 2.664914 2.747314 0.000000 20 O 3.823580 3.126036 2.534400 1.423996 0.000000 21 H 4.501679 4.007120 3.290854 1.868641 0.961733 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413337 1.434735 -1.637718 2 6 0 -1.450545 1.455960 -0.547823 3 1 0 -1.116109 2.437320 -0.211517 4 1 0 -2.482842 1.326927 -0.225093 5 6 0 -0.560936 0.366844 0.039607 6 6 0 0.878531 0.528022 -0.466784 7 1 0 1.212411 1.533976 -0.192099 8 1 0 0.846127 0.519757 -1.567290 9 6 0 1.853107 -0.479961 0.025857 10 1 0 1.505314 -1.488978 0.199601 11 6 0 3.310871 -0.215669 -0.054619 12 1 0 3.556254 0.787956 0.304650 13 1 0 3.678770 -0.269854 -1.089355 14 1 0 3.886276 -0.936142 0.525641 15 6 0 -0.624047 0.361575 1.561128 16 1 0 -0.248320 1.309101 1.948755 17 1 0 -0.012640 -0.442705 1.966683 18 1 0 -1.648840 0.230492 1.902399 19 8 0 -0.933397 -0.918216 -0.488488 20 8 0 -2.248881 -1.256077 -0.060569 21 1 0 -2.746720 -1.148861 -0.876407 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3322548 1.1620807 1.0758642 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2570921977 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2443228155 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001264 -0.000284 0.000187 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794547510 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011001 -0.000010333 0.000000534 2 6 -0.000003653 -0.000067348 0.000028343 3 1 0.000019609 0.000012667 0.000010621 4 1 0.000003998 -0.000009583 0.000001627 5 6 0.000098255 0.000101062 -0.000006468 6 6 -0.000021040 0.000029431 -0.000034596 7 1 0.000026264 0.000012636 0.000023825 8 1 0.000007676 0.000023947 0.000016493 9 6 0.000016444 -0.000024440 -0.000031019 10 1 0.000005915 0.000027301 0.000064268 11 6 -0.000042453 -0.000036523 -0.000051440 12 1 0.000004634 0.000007349 0.000029234 13 1 -0.000006421 0.000039513 -0.000001874 14 1 -0.000002907 -0.000019087 -0.000005217 15 6 -0.000028741 0.000012974 -0.000029880 16 1 -0.000003091 -0.000001153 -0.000013640 17 1 0.000000546 -0.000003233 0.000003481 18 1 -0.000013540 -0.000011310 -0.000022750 19 8 0.000117238 -0.000033629 -0.000058141 20 8 -0.000196836 -0.000073248 0.000103672 21 1 0.000007103 0.000023006 -0.000027073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196836 RMS 0.000044348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210741 RMS 0.000031369 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.54D-06 DEPred=-1.01D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 8.4853D-01 1.2004D-01 Trust test= 9.45D-01 RLast= 4.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00326 0.00341 0.00738 0.00752 Eigenvalues --- 0.00832 0.00941 0.01032 0.03775 0.04353 Eigenvalues --- 0.05422 0.05524 0.05565 0.05625 0.05687 Eigenvalues --- 0.05911 0.06904 0.07088 0.07208 0.09886 Eigenvalues --- 0.13198 0.15428 0.15697 0.15863 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.16095 0.16137 0.16709 0.22058 Eigenvalues --- 0.22348 0.25899 0.28606 0.29211 0.30247 Eigenvalues --- 0.32902 0.32931 0.32940 0.33365 0.33618 Eigenvalues --- 0.33798 0.34057 0.34088 0.34103 0.34250 Eigenvalues --- 0.34322 0.34382 0.34884 0.35677 0.36074 Eigenvalues --- 0.42958 0.52579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.85594543D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95240 0.04015 0.00746 Iteration 1 RMS(Cart)= 0.00363626 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000857 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 2.06119 0.00000 -0.00004 0.00013 0.00009 2.06128 R2 2.05973 0.00002 -0.00004 0.00018 0.00014 2.05987 R3 2.05836 0.00000 -0.00005 0.00015 0.00010 2.05846 R4 2.87999 -0.00009 -0.00005 -0.00017 -0.00022 2.87977 R5 2.89965 -0.00001 0.00002 -0.00017 -0.00014 2.89951 R6 2.87775 -0.00006 -0.00003 -0.00014 -0.00017 2.87758 R7 2.71818 0.00009 -0.00003 0.00037 0.00034 2.71852 R8 2.06912 0.00003 -0.00004 0.00019 0.00015 2.06927 R9 2.08061 -0.00002 -0.00005 0.00009 0.00004 2.08066 R10 2.80834 -0.00001 -0.00003 0.00005 0.00001 2.80835 R11 2.04341 -0.00002 -0.00003 0.00005 0.00002 2.04342 R12 2.80381 -0.00005 -0.00004 -0.00003 -0.00007 2.80374 R13 2.06711 0.00002 -0.00004 0.00019 0.00014 2.06725 R14 2.07781 0.00000 -0.00005 0.00013 0.00008 2.07789 R15 2.05874 0.00001 -0.00004 0.00013 0.00010 2.05884 R16 2.06078 -0.00001 -0.00004 0.00011 0.00007 2.06085 R17 2.05725 0.00000 -0.00004 0.00014 0.00010 2.05735 R18 2.05611 0.00001 -0.00004 0.00012 0.00009 2.05620 R19 2.69096 0.00021 0.00001 0.00055 0.00056 2.69152 R20 1.81741 0.00002 -0.00010 0.00037 0.00026 1.81768 A1 1.89164 0.00001 0.00000 0.00005 0.00005 1.89169 A2 1.90296 0.00001 -0.00001 0.00014 0.00012 1.90308 A3 1.92979 -0.00002 -0.00002 -0.00008 -0.00009 1.92970 A4 1.88182 0.00001 0.00005 -0.00005 0.00000 1.88181 A5 1.92345 -0.00001 -0.00002 -0.00002 -0.00004 1.92341 A6 1.93301 -0.00001 0.00000 -0.00004 -0.00003 1.93298 A7 1.92338 -0.00002 0.00000 -0.00006 -0.00006 1.92332 A8 1.94271 -0.00001 -0.00001 -0.00024 -0.00025 1.94245 A9 1.92387 0.00000 -0.00001 -0.00013 -0.00014 1.92373 A10 1.94870 0.00004 -0.00001 0.00035 0.00035 1.94905 A11 1.78810 0.00003 0.00004 0.00032 0.00036 1.78845 A12 1.93157 -0.00003 -0.00001 -0.00020 -0.00021 1.93137 A13 1.87525 0.00002 0.00003 0.00021 0.00024 1.87549 A14 1.87703 -0.00001 -0.00001 -0.00009 -0.00010 1.87693 A15 2.02034 0.00000 0.00005 -0.00021 -0.00016 2.02018 A16 1.84069 0.00000 -0.00001 0.00003 0.00002 1.84070 A17 1.91773 -0.00001 -0.00002 0.00011 0.00009 1.91782 A18 1.92362 0.00000 -0.00003 -0.00003 -0.00006 1.92356 A19 2.06605 0.00002 -0.00001 0.00014 0.00013 2.06618 A20 2.10078 -0.00003 0.00001 -0.00021 -0.00020 2.10058 A21 2.08397 0.00001 -0.00001 0.00008 0.00007 2.08404 A22 1.94553 -0.00001 -0.00002 0.00000 -0.00002 1.94551 A23 1.95089 0.00001 -0.00003 0.00015 0.00013 1.95102 A24 1.95222 -0.00001 0.00003 -0.00017 -0.00014 1.95208 A25 1.85380 -0.00001 0.00001 -0.00007 -0.00006 1.85374 A26 1.88951 0.00000 0.00001 -0.00005 -0.00004 1.88948 A27 1.86703 0.00001 0.00000 0.00013 0.00014 1.86717 A28 1.91544 -0.00001 -0.00003 0.00003 0.00000 1.91544 A29 1.92996 0.00001 0.00002 0.00002 0.00003 1.92999 A30 1.93139 -0.00004 0.00002 -0.00032 -0.00031 1.93109 A31 1.89230 0.00001 -0.00001 0.00013 0.00012 1.89242 A32 1.89410 0.00002 -0.00002 0.00017 0.00015 1.89425 A33 1.89982 0.00001 0.00002 -0.00001 0.00001 1.89983 A34 1.91862 -0.00001 0.00006 -0.00009 -0.00003 1.91859 A35 1.76892 -0.00004 0.00004 -0.00030 -0.00027 1.76866 D1 0.99145 0.00000 -0.00016 0.00071 0.00056 0.99200 D2 -3.11985 0.00002 -0.00017 0.00095 0.00078 -3.11908 D3 -0.96961 -0.00002 -0.00019 0.00044 0.00024 -0.96937 D4 -1.09953 0.00000 -0.00014 0.00071 0.00058 -1.09895 D5 1.07236 0.00003 -0.00015 0.00095 0.00080 1.07316 D6 -3.06059 -0.00002 -0.00017 0.00043 0.00026 -3.06032 D7 3.10284 0.00000 -0.00018 0.00081 0.00063 3.10347 D8 -1.00846 0.00002 -0.00020 0.00105 0.00085 -1.00760 D9 1.14178 -0.00002 -0.00022 0.00053 0.00032 1.14210 D10 0.99782 0.00001 0.00015 0.00497 0.00512 1.00293 D11 -0.97629 0.00000 0.00016 0.00487 0.00503 -0.97126 D12 -3.13539 0.00002 0.00018 0.00513 0.00530 -3.13008 D13 -1.17061 0.00002 0.00017 0.00507 0.00524 -1.16537 D14 3.13847 0.00001 0.00017 0.00498 0.00515 -3.13957 D15 0.97937 0.00002 0.00020 0.00523 0.00543 0.98479 D16 3.04500 0.00001 0.00015 0.00496 0.00511 3.05011 D17 1.07089 0.00001 0.00016 0.00487 0.00503 1.07592 D18 -1.08821 0.00002 0.00018 0.00512 0.00530 -1.08291 D19 -1.08994 0.00000 -0.00009 0.00083 0.00074 -1.08920 D20 3.10646 -0.00001 -0.00007 0.00065 0.00057 3.10703 D21 0.99997 0.00000 -0.00012 0.00086 0.00074 1.00071 D22 1.06761 -0.00001 -0.00011 0.00084 0.00073 1.06834 D23 -1.01918 -0.00002 -0.00009 0.00065 0.00056 -1.01862 D24 -3.12567 -0.00001 -0.00013 0.00086 0.00073 -3.12494 D25 3.04742 0.00003 -0.00007 0.00131 0.00124 3.04866 D26 0.96063 0.00002 -0.00005 0.00113 0.00108 0.96171 D27 -1.14586 0.00003 -0.00009 0.00134 0.00124 -1.14461 D28 -1.13582 0.00001 -0.00010 0.00057 0.00047 -1.13535 D29 3.10054 0.00002 -0.00011 0.00053 0.00042 3.10096 D30 1.02090 -0.00003 -0.00012 0.00003 -0.00009 1.02082 D31 0.58810 -0.00003 0.00010 -0.00237 -0.00226 0.58584 D32 -2.82570 -0.00003 0.00006 -0.00231 -0.00225 -2.82795 D33 2.71559 0.00000 0.00016 -0.00216 -0.00200 2.71360 D34 -0.69821 -0.00001 0.00012 -0.00211 -0.00198 -0.70019 D35 -1.54646 -0.00001 0.00012 -0.00207 -0.00196 -1.54842 D36 1.32292 -0.00002 0.00007 -0.00202 -0.00194 1.32098 D37 0.81390 0.00003 -0.00013 0.00336 0.00323 0.81713 D38 -1.25786 0.00003 -0.00011 0.00335 0.00324 -1.25462 D39 2.93216 0.00002 -0.00012 0.00319 0.00307 2.93524 D40 -2.60268 0.00003 -0.00017 0.00343 0.00325 -2.59943 D41 1.60875 0.00003 -0.00015 0.00341 0.00326 1.61201 D42 -0.48442 0.00002 -0.00016 0.00325 0.00309 -0.48132 D43 1.87808 -0.00003 -0.00084 0.00022 -0.00062 1.87746 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.012286 0.001800 NO RMS Displacement 0.003636 0.001200 NO Predicted change in Energy=-8.799760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404084 1.407973 -1.660891 2 6 0 -1.448029 1.439225 -0.571440 3 1 0 -1.119820 2.425172 -0.242252 4 1 0 -2.481716 1.308668 -0.253627 5 6 0 -0.557336 0.359610 0.031380 6 6 0 0.884512 0.522953 -0.467256 7 1 0 1.214073 1.531053 -0.194907 8 1 0 0.858458 0.509928 -1.567906 9 6 0 1.858936 -0.480341 0.035178 10 1 0 1.512527 -1.489136 0.212987 11 6 0 3.316414 -0.213286 -0.040483 12 1 0 3.558428 0.791734 0.317397 13 1 0 3.688419 -0.269085 -1.073711 14 1 0 3.890993 -0.931255 0.543783 15 6 0 -0.630694 0.367761 1.552339 16 1 0 -0.262679 1.320814 1.933870 17 1 0 -0.017843 -0.429618 1.969320 18 1 0 -1.657195 0.234180 1.887602 19 8 0 -0.921001 -0.931956 -0.487377 20 8 0 -2.238148 -1.271455 -0.064923 21 1 0 -2.730988 -1.173174 -0.885074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090784 0.000000 3 H 1.768626 1.090035 0.000000 4 H 1.775259 1.089292 1.761099 0.000000 5 C 2.163291 1.523908 2.158196 2.164528 0.000000 6 C 2.728680 2.508219 2.772438 3.463305 1.534355 7 H 3.003166 2.690167 2.499750 3.702939 2.135738 8 H 2.436027 2.678885 3.055995 3.677238 2.141211 9 C 4.133966 3.871530 4.170367 4.703746 2.558105 10 H 4.517884 4.237395 4.739019 4.898920 2.781218 11 C 5.247600 5.070763 5.165496 5.998341 3.916544 12 H 5.377722 5.125807 4.986715 6.089058 4.148259 13 H 5.393597 5.436332 5.574002 6.421246 4.432033 14 H 6.194385 5.947105 6.082080 6.801804 4.660098 15 C 3.464826 2.515256 2.773578 2.751927 1.522749 16 H 3.772626 2.774104 2.586465 3.115993 2.151791 17 H 4.298469 3.463160 3.775610 3.746172 2.160913 18 H 3.746152 2.746411 3.102498 2.533618 2.161245 19 O 2.661911 2.430500 3.371932 2.740597 1.438577 20 O 3.228330 2.868560 3.866155 2.598456 2.344094 21 H 3.004144 2.927282 3.994643 2.573014 2.813197 6 7 8 9 10 6 C 0.000000 7 H 1.095011 0.000000 8 H 1.101036 1.747651 0.000000 9 C 1.486116 2.124734 2.133417 0.000000 10 H 2.214867 3.062188 2.756019 1.081334 0.000000 11 C 2.576496 2.736129 2.982886 1.483673 2.223972 12 H 2.799598 2.510985 3.305090 2.141517 3.065776 13 H 2.976072 3.183579 2.976536 2.149714 2.806888 14 H 3.489390 3.711404 3.966422 2.142722 2.465311 15 C 2.529564 2.794509 3.460305 3.036332 3.136132 16 H 2.778135 2.599363 3.765225 3.369042 3.742808 17 H 2.767407 3.169500 3.763326 2.695511 2.559163 18 H 3.476927 3.776626 4.283116 4.037969 3.977598 19 O 2.318845 3.272689 2.532400 2.864449 2.592878 20 O 3.623918 4.448458 3.875727 4.173965 3.767251 21 H 4.015378 4.832461 4.022837 4.732260 4.394655 11 12 13 14 15 11 C 0.000000 12 H 1.093944 0.000000 13 H 1.099573 1.754256 0.000000 14 H 1.089489 1.769333 1.759486 0.000000 15 C 4.295854 4.387889 5.094747 4.811473 0.000000 16 H 4.365941 4.182555 5.213875 4.925154 1.090555 17 H 3.899151 4.124351 4.798144 4.190799 1.088703 18 H 5.352992 5.475320 6.131740 5.826360 1.088095 19 O 4.321098 4.866626 4.693606 4.921237 2.435977 20 O 5.654510 6.164674 6.094801 6.168681 2.808287 21 H 6.181084 6.698026 6.485503 6.778701 3.567450 16 17 18 19 20 16 H 0.000000 17 H 1.767827 0.000000 18 H 1.768499 1.770531 0.000000 19 O 3.372061 2.665220 2.746340 0.000000 20 O 3.823285 3.126753 2.533140 1.424291 0.000000 21 H 4.500996 4.007692 3.289591 1.868797 0.961873 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.412468 1.429366 -1.641991 2 6 0 -1.451235 1.453596 -0.552165 3 1 0 -1.118546 2.436384 -0.218066 4 1 0 -2.483812 1.324014 -0.230372 5 6 0 -0.560968 0.367415 0.039389 6 6 0 0.879019 0.529762 -0.464919 7 1 0 1.212859 1.535072 -0.187520 8 1 0 0.847789 0.524040 -1.565497 9 6 0 1.852773 -0.479688 0.026358 10 1 0 1.504184 -1.488599 0.199177 11 6 0 3.310674 -0.216455 -0.054381 12 1 0 3.557359 0.785473 0.308936 13 1 0 3.677684 -0.266570 -1.089685 14 1 0 3.885825 -0.939941 0.522469 15 6 0 -0.627201 0.365799 1.560695 16 1 0 -0.254563 1.315233 1.946732 17 1 0 -0.014798 -0.436111 1.969567 18 1 0 -1.652521 0.233057 1.899884 19 8 0 -0.930910 -0.919636 -0.486108 20 8 0 -2.247080 -1.258002 -0.059718 21 1 0 -2.743447 -1.152881 -0.876889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3302710 1.1625084 1.0759737 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2563001683 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2435322676 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000833 0.000261 -0.000215 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794548455 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006406 0.000002473 0.000033516 2 6 -0.000042400 0.000004648 0.000002183 3 1 0.000006442 -0.000022047 -0.000012823 4 1 0.000036045 0.000003746 -0.000016742 5 6 -0.000000339 0.000055463 -0.000015435 6 6 -0.000026778 -0.000029120 -0.000050343 7 1 -0.000010861 -0.000022210 0.000008068 8 1 0.000041485 0.000014513 0.000023896 9 6 0.000017327 -0.000030828 -0.000024180 10 1 0.000002606 0.000056159 0.000068588 11 6 0.000014496 -0.000034689 -0.000016642 12 1 0.000002923 -0.000019364 0.000013266 13 1 -0.000025343 0.000038629 0.000025564 14 1 -0.000013524 0.000016927 -0.000031395 15 6 0.000014322 -0.000014910 0.000017638 16 1 -0.000018997 -0.000028788 -0.000011149 17 1 -0.000003603 0.000013550 -0.000004037 18 1 0.000028462 -0.000002130 -0.000009533 19 8 0.000010320 -0.000005770 -0.000008817 20 8 -0.000091636 0.000002781 -0.000088175 21 1 0.000065461 0.000000967 0.000096552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096552 RMS 0.000032181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116518 RMS 0.000020791 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.45D-07 DEPred=-8.80D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00215 0.00335 0.00395 0.00491 0.00744 Eigenvalues --- 0.00830 0.00949 0.01034 0.03921 0.04348 Eigenvalues --- 0.05430 0.05535 0.05570 0.05648 0.05688 Eigenvalues --- 0.05900 0.06938 0.07082 0.07223 0.09904 Eigenvalues --- 0.13239 0.15334 0.15538 0.15954 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16063 0.16125 0.16358 0.16954 0.21908 Eigenvalues --- 0.22415 0.25354 0.28615 0.29223 0.30436 Eigenvalues --- 0.32911 0.32928 0.33048 0.33602 0.33623 Eigenvalues --- 0.33939 0.34057 0.34076 0.34103 0.34246 Eigenvalues --- 0.34350 0.34392 0.34976 0.35965 0.36837 Eigenvalues --- 0.43137 0.56338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.48031735D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18247 -0.11550 -0.04760 -0.01936 Iteration 1 RMS(Cart)= 0.00262276 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06128 -0.00003 0.00008 -0.00001 0.00007 2.06136 R2 2.05987 -0.00002 0.00009 0.00005 0.00014 2.06001 R3 2.05846 -0.00004 0.00010 -0.00001 0.00009 2.05855 R4 2.87977 -0.00001 0.00006 -0.00012 -0.00006 2.87971 R5 2.89951 0.00000 -0.00004 -0.00012 -0.00016 2.89935 R6 2.87758 -0.00001 0.00005 -0.00010 -0.00005 2.87752 R7 2.71852 0.00001 0.00009 0.00032 0.00041 2.71893 R8 2.06927 -0.00002 0.00009 0.00007 0.00016 2.06943 R9 2.08066 -0.00002 0.00008 -0.00002 0.00006 2.08072 R10 2.80835 -0.00001 0.00007 0.00002 0.00009 2.80844 R11 2.04342 -0.00004 0.00006 -0.00010 -0.00005 2.04338 R12 2.80374 -0.00002 0.00006 -0.00010 -0.00003 2.80370 R13 2.06725 -0.00001 0.00010 0.00010 0.00020 2.06745 R14 2.07789 -0.00003 0.00009 -0.00003 0.00007 2.07796 R15 2.05884 -0.00004 0.00008 -0.00002 0.00006 2.05889 R16 2.06085 -0.00003 0.00008 -0.00004 0.00004 2.06089 R17 2.05735 -0.00001 0.00008 0.00006 0.00014 2.05749 R18 2.05620 -0.00003 0.00008 -0.00001 0.00007 2.05627 R19 2.69152 0.00003 0.00002 0.00035 0.00037 2.69189 R20 1.81768 -0.00012 0.00021 0.00002 0.00023 1.81790 A1 1.89169 0.00000 0.00000 -0.00003 -0.00003 1.89166 A2 1.90308 -0.00001 0.00003 0.00007 0.00010 1.90318 A3 1.92970 0.00000 0.00001 -0.00005 -0.00004 1.92966 A4 1.88181 0.00001 -0.00008 0.00001 -0.00007 1.88175 A5 1.92341 -0.00001 0.00003 -0.00009 -0.00005 1.92335 A6 1.93298 0.00001 0.00000 0.00008 0.00008 1.93306 A7 1.92332 0.00001 0.00001 0.00004 0.00005 1.92337 A8 1.94245 0.00002 -0.00005 -0.00009 -0.00014 1.94231 A9 1.92373 -0.00002 -0.00002 -0.00018 -0.00020 1.92354 A10 1.94905 -0.00003 0.00009 0.00004 0.00012 1.94917 A11 1.78845 0.00002 0.00001 0.00045 0.00046 1.78892 A12 1.93137 -0.00001 -0.00004 -0.00023 -0.00027 1.93110 A13 1.87549 -0.00001 -0.00001 0.00002 0.00002 1.87550 A14 1.87693 0.00002 0.00000 0.00035 0.00035 1.87728 A15 2.02018 0.00001 -0.00008 -0.00005 -0.00013 2.02006 A16 1.84070 0.00000 0.00001 -0.00009 -0.00007 1.84063 A17 1.91782 -0.00002 0.00005 -0.00028 -0.00023 1.91759 A18 1.92356 -0.00001 0.00003 0.00004 0.00007 1.92363 A19 2.06618 0.00002 0.00003 0.00026 0.00029 2.06646 A20 2.10058 -0.00004 -0.00005 -0.00032 -0.00037 2.10022 A21 2.08404 0.00002 0.00004 0.00029 0.00032 2.08436 A22 1.94551 0.00000 0.00003 -0.00003 0.00000 1.94551 A23 1.95102 -0.00001 0.00006 0.00002 0.00009 1.95111 A24 1.95208 0.00001 -0.00006 0.00002 -0.00004 1.95204 A25 1.85374 -0.00001 -0.00003 -0.00018 -0.00021 1.85353 A26 1.88948 -0.00001 -0.00002 -0.00008 -0.00010 1.88938 A27 1.86717 0.00001 0.00002 0.00024 0.00025 1.86742 A28 1.91544 0.00000 0.00004 0.00003 0.00007 1.91551 A29 1.92999 0.00000 -0.00001 0.00004 0.00003 1.93002 A30 1.93109 0.00000 -0.00007 -0.00024 -0.00031 1.93077 A31 1.89242 0.00000 0.00003 0.00009 0.00012 1.89254 A32 1.89425 0.00000 0.00004 0.00011 0.00015 1.89441 A33 1.89983 0.00000 -0.00003 -0.00001 -0.00004 1.89978 A34 1.91859 -0.00002 -0.00012 0.00016 0.00004 1.91863 A35 1.76866 -0.00002 -0.00007 0.00001 -0.00006 1.76859 D1 0.99200 0.00001 0.00030 0.00172 0.00201 0.99401 D2 -3.11908 0.00000 0.00038 0.00173 0.00211 -3.11696 D3 -0.96937 -0.00001 0.00029 0.00125 0.00154 -0.96784 D4 -1.09895 0.00002 0.00027 0.00184 0.00211 -1.09685 D5 1.07316 0.00000 0.00036 0.00185 0.00220 1.07536 D6 -3.06032 0.00000 0.00026 0.00137 0.00163 -3.05870 D7 3.10347 0.00001 0.00034 0.00183 0.00217 3.10565 D8 -1.00760 0.00000 0.00043 0.00184 0.00227 -1.00533 D9 1.14210 -0.00001 0.00034 0.00136 0.00169 1.14379 D10 1.00293 0.00000 0.00076 -0.00043 0.00033 1.00326 D11 -0.97126 0.00000 0.00075 -0.00051 0.00023 -0.97102 D12 -3.13008 -0.00001 0.00076 -0.00081 -0.00005 -3.13013 D13 -1.16537 -0.00001 0.00075 -0.00037 0.00038 -1.16499 D14 -3.13957 -0.00001 0.00074 -0.00045 0.00029 -3.13928 D15 0.98479 -0.00003 0.00075 -0.00075 0.00001 0.98480 D16 3.05011 0.00000 0.00075 -0.00038 0.00037 3.05048 D17 1.07592 0.00000 0.00074 -0.00046 0.00028 1.07620 D18 -1.08291 -0.00002 0.00075 -0.00076 -0.00001 -1.08291 D19 -1.08920 0.00000 0.00027 0.00191 0.00217 -1.08702 D20 3.10703 0.00000 0.00021 0.00176 0.00197 3.10900 D21 1.00071 0.00000 0.00030 0.00191 0.00221 1.00293 D22 1.06834 0.00001 0.00031 0.00192 0.00223 1.07057 D23 -1.01862 0.00001 0.00025 0.00177 0.00203 -1.01659 D24 -3.12494 0.00001 0.00034 0.00193 0.00227 -3.12267 D25 3.04866 0.00001 0.00035 0.00237 0.00271 3.05137 D26 0.96171 0.00001 0.00029 0.00221 0.00251 0.96421 D27 -1.14461 0.00001 0.00038 0.00237 0.00275 -1.14186 D28 -1.13535 0.00001 0.00019 0.00129 0.00148 -1.13387 D29 3.10096 -0.00001 0.00018 0.00108 0.00126 3.10221 D30 1.02082 0.00002 0.00009 0.00089 0.00098 1.02179 D31 0.58584 -0.00001 -0.00060 -0.00432 -0.00492 0.58092 D32 -2.82795 0.00000 -0.00050 -0.00336 -0.00386 -2.83181 D33 2.71360 -0.00002 -0.00063 -0.00455 -0.00517 2.70843 D34 -0.70019 -0.00001 -0.00053 -0.00358 -0.00411 -0.70431 D35 -1.54842 -0.00004 -0.00057 -0.00479 -0.00535 -1.55377 D36 1.32098 -0.00003 -0.00047 -0.00382 -0.00430 1.31668 D37 0.81713 0.00002 0.00079 0.00525 0.00604 0.82317 D38 -1.25462 0.00003 0.00076 0.00548 0.00624 -1.24838 D39 2.93524 0.00002 0.00074 0.00515 0.00589 2.94112 D40 -2.59943 0.00002 0.00088 0.00622 0.00710 -2.59233 D41 1.61201 0.00003 0.00085 0.00645 0.00731 1.61931 D42 -0.48132 0.00002 0.00083 0.00612 0.00695 -0.47437 D43 1.87746 -0.00002 0.00016 -0.00275 -0.00259 1.87487 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.012537 0.001800 NO RMS Displacement 0.002623 0.001200 NO Predicted change in Energy=-8.233079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404819 1.405777 -1.661309 2 6 0 -1.447884 1.438523 -0.571829 3 1 0 -1.118933 2.424837 -0.244241 4 1 0 -2.481395 1.308915 -0.252898 5 6 0 -0.557093 0.359416 0.031678 6 6 0 0.884926 0.523250 -0.466042 7 1 0 1.214065 1.531480 -0.193335 8 1 0 0.859933 0.510327 -1.566750 9 6 0 1.859342 -0.479648 0.037335 10 1 0 1.512341 -1.487412 0.219621 11 6 0 3.316818 -0.213763 -0.042049 12 1 0 3.560953 0.789982 0.318278 13 1 0 3.685594 -0.266431 -1.076635 14 1 0 3.892493 -0.934075 0.538295 15 6 0 -0.631612 0.367836 1.552550 16 1 0 -0.266417 1.321972 1.934143 17 1 0 -0.017096 -0.427965 1.970286 18 1 0 -1.658139 0.231577 1.886770 19 8 0 -0.920548 -0.932543 -0.486855 20 8 0 -2.238678 -1.271299 -0.066209 21 1 0 -2.730621 -1.170992 -0.886796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090823 0.000000 3 H 1.768699 1.090109 0.000000 4 H 1.775393 1.089339 1.761153 0.000000 5 C 2.163266 1.523878 2.158184 2.164595 0.000000 6 C 2.729551 2.508170 2.771404 3.463353 1.534270 7 H 3.004881 2.690330 2.498711 3.702635 2.135736 8 H 2.437186 2.679074 3.054552 3.678100 2.141427 9 C 4.134606 3.871460 4.169585 4.703742 2.557971 10 H 4.518657 4.236794 4.737559 4.898228 2.780045 11 C 5.247739 5.070809 5.165169 5.998522 3.916778 12 H 5.381158 5.128484 4.989039 6.091428 4.150401 13 H 5.389845 5.432706 5.569496 6.418100 4.429496 14 H 6.194730 5.948212 6.083505 6.803192 4.661393 15 C 3.464688 2.515086 2.774381 2.750811 1.522720 16 H 3.772302 2.772967 2.586204 3.112787 2.151832 17 H 4.298473 3.463132 3.775799 3.745940 2.160964 18 H 3.745902 2.746932 3.105212 2.533098 2.161021 19 O 2.661127 2.430485 3.371975 2.741370 1.438796 20 O 3.225895 2.867776 3.866128 2.598320 2.344470 21 H 2.999560 2.924754 3.992543 2.571746 2.812466 6 7 8 9 10 6 C 0.000000 7 H 1.095094 0.000000 8 H 1.101068 1.747694 0.000000 9 C 1.486163 2.124671 2.133531 0.000000 10 H 2.215072 3.061571 2.758209 1.081308 0.000000 11 C 2.576249 2.736847 2.980822 1.483655 2.224138 12 H 2.801325 2.513851 3.305608 2.141581 3.064811 13 H 2.973241 3.181377 2.971182 2.149788 2.809645 14 H 3.489692 3.713249 3.964080 2.142701 2.464317 15 C 2.529576 2.794407 3.460497 3.036274 3.132919 16 H 2.779287 2.600362 3.766123 3.370841 3.741151 17 H 2.766613 3.168034 3.763004 2.694437 2.554689 18 H 3.476776 3.777054 4.283128 4.037192 3.973191 19 O 2.319375 3.273246 2.533408 2.864905 2.593441 20 O 3.624523 4.448951 3.876493 4.175068 3.768095 21 H 4.014930 4.831645 4.022592 4.732835 4.396248 11 12 13 14 15 11 C 0.000000 12 H 1.094048 0.000000 13 H 1.099608 1.754230 0.000000 14 H 1.089518 1.769378 1.759703 0.000000 15 C 4.297802 4.390813 5.094426 4.815725 0.000000 16 H 4.370742 4.188412 5.215956 4.933018 1.090576 17 H 3.900045 4.124920 4.797888 4.194237 1.088777 18 H 5.354331 5.478220 6.130681 5.829806 1.088129 19 O 4.320853 4.868181 4.691278 4.921006 2.435907 20 O 5.655307 6.167043 6.093251 6.170121 2.808879 21 H 6.180727 6.699367 6.482444 6.778838 3.567104 16 17 18 19 20 16 H 0.000000 17 H 1.767979 0.000000 18 H 1.768643 1.770591 0.000000 19 O 3.372234 2.666153 2.744688 0.000000 20 O 3.823124 3.129529 2.531755 1.424487 0.000000 21 H 4.499429 4.009766 3.287869 1.869003 0.961994 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413173 1.426804 -1.642941 2 6 0 -1.451087 1.452841 -0.553088 3 1 0 -1.117649 2.436093 -0.220866 4 1 0 -2.483493 1.324318 -0.230165 5 6 0 -0.560762 0.367314 0.039496 6 6 0 0.879420 0.529965 -0.463897 7 1 0 1.212857 1.535477 -0.186418 8 1 0 0.849285 0.524024 -1.564536 9 6 0 1.853134 -0.478976 0.028647 10 1 0 1.503947 -1.486824 0.206233 11 6 0 3.311020 -0.216948 -0.055856 12 1 0 3.559847 0.783782 0.309608 13 1 0 3.674835 -0.264223 -1.092457 14 1 0 3.887207 -0.942603 0.517280 15 6 0 -0.628202 0.366412 1.560721 16 1 0 -0.258367 1.317041 1.946577 17 1 0 -0.014156 -0.433826 1.970601 18 1 0 -1.653573 0.231122 1.898857 19 8 0 -0.930509 -0.920275 -0.485419 20 8 0 -2.247689 -1.257729 -0.060769 21 1 0 -2.743127 -1.150807 -0.878412 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3308754 1.1622249 1.0758089 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2416711877 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2289016872 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000068 0.000003 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794549632 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008615 0.000008510 0.000055036 2 6 -0.000051012 0.000069387 -0.000003530 3 1 -0.000009723 -0.000063669 -0.000029823 4 1 0.000065991 0.000004117 -0.000039122 5 6 -0.000105123 0.000012226 -0.000008124 6 6 -0.000006770 -0.000072612 -0.000028143 7 1 -0.000033556 -0.000042860 -0.000007270 8 1 0.000038646 0.000010016 0.000050080 9 6 0.000004703 -0.000016782 -0.000067473 10 1 0.000006988 0.000049690 0.000050443 11 6 0.000062577 -0.000043793 0.000009112 12 1 -0.000008157 -0.000045272 -0.000002460 13 1 -0.000044757 0.000033430 0.000052466 14 1 -0.000027544 0.000051215 -0.000052447 15 6 0.000028467 -0.000049476 0.000043915 16 1 -0.000022084 -0.000048220 -0.000007683 17 1 -0.000033587 0.000056026 -0.000012639 18 1 0.000054293 0.000017379 -0.000003095 19 8 -0.000024154 0.000031796 0.000024427 20 8 -0.000008364 0.000060915 -0.000215695 21 1 0.000121783 -0.000022025 0.000192023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215695 RMS 0.000055839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229165 RMS 0.000038302 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.18D-06 DEPred=-8.23D-07 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6429D-02 Trust test= 1.43D+00 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00092 0.00335 0.00379 0.00443 0.00749 Eigenvalues --- 0.00830 0.00946 0.01047 0.03945 0.04343 Eigenvalues --- 0.05437 0.05550 0.05591 0.05681 0.05696 Eigenvalues --- 0.06508 0.06935 0.07080 0.07269 0.09886 Eigenvalues --- 0.13307 0.15444 0.15734 0.15956 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16024 Eigenvalues --- 0.16071 0.16215 0.16663 0.16950 0.21796 Eigenvalues --- 0.22823 0.26811 0.28617 0.29224 0.30809 Eigenvalues --- 0.32913 0.32932 0.33081 0.33611 0.33683 Eigenvalues --- 0.34019 0.34060 0.34100 0.34112 0.34233 Eigenvalues --- 0.34383 0.34413 0.35166 0.36277 0.38185 Eigenvalues --- 0.45288 0.64312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.61837636D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81209 -0.56102 -0.24709 -0.00304 -0.00095 Iteration 1 RMS(Cart)= 0.00569616 RMS(Int)= 0.00002121 Iteration 2 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06136 -0.00006 0.00009 -0.00009 -0.00001 2.06135 R2 2.06001 -0.00007 0.00015 -0.00014 0.00001 2.06002 R3 2.05855 -0.00007 0.00010 -0.00013 -0.00003 2.05852 R4 2.87971 0.00002 -0.00010 0.00012 0.00002 2.87973 R5 2.89935 -0.00002 -0.00017 -0.00031 -0.00048 2.89887 R6 2.87752 0.00002 -0.00008 0.00009 0.00001 2.87753 R7 2.71893 -0.00009 0.00042 -0.00008 0.00034 2.71927 R8 2.06943 -0.00005 0.00017 -0.00004 0.00013 2.06956 R9 2.08072 -0.00005 0.00006 -0.00011 -0.00005 2.08067 R10 2.80844 -0.00003 0.00008 -0.00004 0.00004 2.80848 R11 2.04338 -0.00004 -0.00003 -0.00012 -0.00015 2.04323 R12 2.80370 -0.00002 -0.00004 -0.00007 -0.00012 2.80359 R13 2.06745 -0.00004 0.00020 0.00002 0.00021 2.06767 R14 2.07796 -0.00007 0.00008 -0.00016 -0.00008 2.07788 R15 2.05889 -0.00008 0.00007 -0.00021 -0.00014 2.05875 R16 2.06089 -0.00005 0.00005 -0.00011 -0.00005 2.06084 R17 2.05749 -0.00007 0.00014 -0.00013 0.00002 2.05750 R18 2.05627 -0.00005 0.00008 -0.00011 -0.00003 2.05624 R19 2.69189 -0.00012 0.00044 -0.00062 -0.00018 2.69171 R20 1.81790 -0.00023 0.00026 -0.00025 0.00001 1.81791 A1 1.89166 -0.00001 -0.00001 -0.00013 -0.00014 1.89153 A2 1.90318 -0.00001 0.00012 -0.00003 0.00008 1.90327 A3 1.92966 0.00001 -0.00005 -0.00002 -0.00007 1.92959 A4 1.88175 0.00001 -0.00006 -0.00001 -0.00007 1.88168 A5 1.92335 -0.00001 -0.00005 -0.00001 -0.00006 1.92329 A6 1.93306 0.00001 0.00006 0.00019 0.00025 1.93332 A7 1.92337 0.00001 0.00003 0.00001 0.00003 1.92341 A8 1.94231 0.00001 -0.00018 0.00020 0.00002 1.94233 A9 1.92354 0.00001 -0.00019 0.00019 0.00000 1.92353 A10 1.94917 -0.00001 0.00019 0.00004 0.00023 1.94940 A11 1.78892 -0.00003 0.00046 -0.00050 -0.00003 1.78888 A12 1.93110 0.00001 -0.00027 0.00001 -0.00025 1.93085 A13 1.87550 -0.00003 0.00007 -0.00021 -0.00014 1.87536 A14 1.87728 0.00001 0.00026 0.00036 0.00062 1.87790 A15 2.02006 0.00006 -0.00015 0.00026 0.00012 2.02017 A16 1.84063 0.00000 -0.00005 -0.00020 -0.00025 1.84038 A17 1.91759 -0.00001 -0.00016 -0.00002 -0.00018 1.91741 A18 1.92363 -0.00004 0.00004 -0.00023 -0.00019 1.92344 A19 2.06646 0.00002 0.00027 0.00036 0.00063 2.06709 A20 2.10022 -0.00004 -0.00035 -0.00045 -0.00080 2.09942 A21 2.08436 0.00002 0.00028 0.00040 0.00068 2.08504 A22 1.94551 0.00000 0.00000 -0.00006 -0.00007 1.94544 A23 1.95111 -0.00003 0.00011 -0.00017 -0.00007 1.95104 A24 1.95204 0.00003 -0.00007 0.00025 0.00018 1.95221 A25 1.85353 0.00000 -0.00018 -0.00026 -0.00044 1.85309 A26 1.88938 -0.00001 -0.00009 -0.00009 -0.00018 1.88920 A27 1.86742 0.00001 0.00024 0.00033 0.00056 1.86799 A28 1.91551 0.00001 0.00006 0.00008 0.00014 1.91564 A29 1.93002 0.00002 0.00003 0.00018 0.00021 1.93023 A30 1.93077 0.00002 -0.00033 -0.00009 -0.00042 1.93035 A31 1.89254 -0.00001 0.00012 -0.00007 0.00006 1.89260 A32 1.89441 -0.00002 0.00016 -0.00006 0.00010 1.89451 A33 1.89978 -0.00001 -0.00004 -0.00004 -0.00008 1.89970 A34 1.91863 -0.00004 0.00002 -0.00006 -0.00003 1.91860 A35 1.76859 -0.00001 -0.00012 0.00013 0.00001 1.76861 D1 0.99401 -0.00001 0.00179 0.00085 0.00264 0.99665 D2 -3.11696 -0.00001 0.00192 0.00105 0.00297 -3.11399 D3 -0.96784 0.00002 0.00132 0.00134 0.00266 -0.96518 D4 -1.09685 0.00000 0.00186 0.00103 0.00289 -1.09395 D5 1.07536 0.00000 0.00200 0.00123 0.00323 1.07859 D6 -3.05870 0.00002 0.00140 0.00151 0.00292 -3.05578 D7 3.10565 -0.00002 0.00194 0.00093 0.00286 3.10851 D8 -1.00533 -0.00001 0.00207 0.00112 0.00320 -1.00214 D9 1.14379 0.00001 0.00147 0.00141 0.00289 1.14668 D10 1.00326 0.00000 0.00154 0.00178 0.00332 1.00659 D11 -0.97102 0.00001 0.00144 0.00194 0.00339 -0.96764 D12 -3.13013 0.00000 0.00128 0.00178 0.00306 -3.12707 D13 -1.16499 -0.00002 0.00161 0.00150 0.00311 -1.16188 D14 -3.13928 -0.00001 0.00151 0.00166 0.00317 -3.13611 D15 0.98480 -0.00001 0.00135 0.00149 0.00285 0.98765 D16 3.05048 0.00000 0.00157 0.00175 0.00332 3.05380 D17 1.07620 0.00000 0.00148 0.00190 0.00338 1.07957 D18 -1.08291 0.00000 0.00131 0.00174 0.00306 -1.07986 D19 -1.08702 0.00001 0.00196 0.00136 0.00332 -1.08370 D20 3.10900 0.00001 0.00175 0.00128 0.00303 3.11203 D21 1.00293 0.00000 0.00199 0.00128 0.00327 1.00620 D22 1.07057 0.00002 0.00201 0.00154 0.00355 1.07412 D23 -1.01659 0.00002 0.00179 0.00146 0.00326 -1.01333 D24 -3.12267 0.00001 0.00204 0.00146 0.00350 -3.11917 D25 3.05137 -0.00002 0.00252 0.00097 0.00349 3.05486 D26 0.96421 -0.00002 0.00231 0.00089 0.00320 0.96741 D27 -1.14186 -0.00003 0.00255 0.00088 0.00344 -1.13843 D28 -1.13387 -0.00001 0.00132 -0.00006 0.00126 -1.13261 D29 3.10221 -0.00001 0.00113 0.00011 0.00124 3.10346 D30 1.02179 0.00001 0.00078 0.00033 0.00111 1.02291 D31 0.58092 0.00000 -0.00457 -0.00522 -0.00979 0.57113 D32 -2.83181 0.00000 -0.00371 -0.00387 -0.00757 -2.83938 D33 2.70843 -0.00001 -0.00472 -0.00532 -0.01004 2.69839 D34 -0.70431 0.00000 -0.00385 -0.00397 -0.00781 -0.71212 D35 -1.55377 -0.00003 -0.00485 -0.00570 -0.01055 -1.56432 D36 1.31668 -0.00003 -0.00398 -0.00435 -0.00833 1.30835 D37 0.82317 0.00001 0.00573 0.00626 0.01199 0.83515 D38 -1.24838 0.00003 0.00589 0.00675 0.01264 -1.23574 D39 2.94112 0.00001 0.00556 0.00628 0.01184 2.95296 D40 -2.59233 0.00001 0.00660 0.00762 0.01422 -2.57811 D41 1.61931 0.00003 0.00677 0.00810 0.01487 1.63418 D42 -0.47437 0.00002 0.00643 0.00764 0.01407 -0.46030 D43 1.87487 0.00000 -0.00223 0.00110 -0.00113 1.87374 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.025863 0.001800 NO RMS Displacement 0.005697 0.001200 NO Predicted change in Energy=-1.131729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404763 1.401805 -1.662673 2 6 0 -1.447683 1.437446 -0.573282 3 1 0 -1.118470 2.424604 -0.248488 4 1 0 -2.481153 1.309016 -0.253800 5 6 0 -0.556770 0.359913 0.032876 6 6 0 0.885692 0.524673 -0.462473 7 1 0 1.214393 1.532413 -0.187166 8 1 0 0.862858 0.514159 -1.563230 9 6 0 1.859590 -0.479037 0.040347 10 1 0 1.511013 -1.484948 0.229276 11 6 0 3.317116 -0.215921 -0.045903 12 1 0 3.565879 0.784214 0.321570 13 1 0 3.679068 -0.259887 -1.083258 14 1 0 3.894797 -0.942343 0.524609 15 6 0 -0.634209 0.369535 1.553598 16 1 0 -0.274073 1.325624 1.935038 17 1 0 -0.017195 -0.423193 1.973512 18 1 0 -1.660873 0.229018 1.885575 19 8 0 -0.918016 -0.933134 -0.484990 20 8 0 -2.237044 -1.272053 -0.067629 21 1 0 -2.726925 -1.172142 -0.889502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090819 0.000000 3 H 1.768616 1.090116 0.000000 4 H 1.775429 1.089322 1.761099 0.000000 5 C 2.163219 1.523887 2.158152 2.164770 0.000000 6 C 2.730572 2.508002 2.769872 3.463291 1.534018 7 H 3.009013 2.691608 2.498402 3.702891 2.135460 8 H 2.437193 2.677883 3.050246 3.678153 2.141655 9 C 4.134471 3.871370 4.169340 4.703797 2.557868 10 H 4.518248 4.235372 4.735719 4.896631 2.778095 11 C 5.246630 5.071002 5.166027 5.999048 3.917241 12 H 5.387571 5.134518 4.995895 6.096971 4.154468 13 H 5.379803 5.424444 5.560548 6.410755 4.424051 14 H 6.193914 5.950702 6.088255 6.806414 4.664131 15 C 3.464641 2.515113 2.775848 2.749639 1.522723 16 H 3.771974 2.771557 2.586223 3.108454 2.151914 17 H 4.298582 3.463298 3.776247 3.746006 2.161126 18 H 3.745809 2.748040 3.109505 2.533018 2.160710 19 O 2.660037 2.430636 3.372020 2.743006 1.438977 20 O 3.222789 2.867082 3.866418 2.599263 2.344512 21 H 2.995181 2.923424 3.991818 2.573066 2.812037 6 7 8 9 10 6 C 0.000000 7 H 1.095162 0.000000 8 H 1.101044 1.747561 0.000000 9 C 1.486183 2.124611 2.133395 0.000000 10 H 2.215428 3.060372 2.762175 1.081230 0.000000 11 C 2.575623 2.738261 2.976354 1.483593 2.224446 12 H 2.804548 2.519543 3.306316 2.141567 3.062693 13 H 2.967130 3.176467 2.959824 2.149654 2.814956 14 H 3.490155 3.716935 3.958930 2.142715 2.462532 15 C 2.529567 2.792825 3.460743 3.037933 3.129683 16 H 2.781121 2.600392 3.766824 3.376266 3.741052 17 H 2.765443 3.163816 3.763199 2.694915 2.550511 18 H 3.476454 3.776539 4.283080 4.037309 3.967602 19 O 2.319282 3.273345 2.535502 2.863090 2.591305 20 O 3.624307 4.448791 3.877727 4.174081 3.765822 21 H 4.014042 4.831344 4.022942 4.730871 4.394273 11 12 13 14 15 11 C 0.000000 12 H 1.094161 0.000000 13 H 1.099567 1.753996 0.000000 14 H 1.089444 1.769297 1.759978 0.000000 15 C 4.302805 4.396656 5.094462 4.826151 0.000000 16 H 4.381453 4.200194 5.220276 4.951006 1.090550 17 H 3.903668 4.126155 4.799257 4.203869 1.088785 18 H 5.358073 5.483911 6.129271 5.838645 1.088114 19 O 4.317816 4.868792 4.684482 4.917575 2.435844 20 O 5.653723 6.168762 6.087394 6.169192 2.809319 21 H 6.177091 6.700254 6.473523 6.774933 3.567208 16 17 18 19 20 16 H 0.000000 17 H 1.768001 0.000000 18 H 1.768673 1.770534 0.000000 19 O 3.372415 2.667537 2.742628 0.000000 20 O 3.822545 3.132819 2.529860 1.424391 0.000000 21 H 4.498148 4.012532 3.286452 1.868932 0.961998 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.413265 1.420185 -1.647226 2 6 0 -1.451558 1.450563 -0.557503 3 1 0 -1.118389 2.435240 -0.229229 4 1 0 -2.484024 1.323267 -0.234346 5 6 0 -0.560978 0.367721 0.039618 6 6 0 0.879840 0.531142 -0.460930 7 1 0 1.212344 1.536647 -0.182038 8 1 0 0.852398 0.526121 -1.561620 9 6 0 1.853168 -0.477585 0.032872 10 1 0 1.502725 -1.483499 0.218299 11 6 0 3.311012 -0.217867 -0.058164 12 1 0 3.563942 0.779787 0.313188 13 1 0 3.668527 -0.257661 -1.097225 14 1 0 3.889141 -0.948607 0.506348 15 6 0 -0.632063 0.370041 1.560679 16 1 0 -0.267820 1.323288 1.945315 17 1 0 -0.015403 -0.426364 1.974106 18 1 0 -1.657705 0.230578 1.896242 19 8 0 -0.927790 -0.921804 -0.483096 20 8 0 -2.245960 -1.259321 -0.061907 21 1 0 -2.738991 -1.154072 -0.881226 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3292334 1.1624948 1.0759458 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2520222083 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2392522092 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000751 0.000289 -0.000231 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794550883 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009431 0.000005258 0.000052884 2 6 -0.000042269 0.000088467 0.000010585 3 1 -0.000007161 -0.000066765 -0.000024203 4 1 0.000058496 -0.000012803 -0.000045324 5 6 -0.000164972 -0.000082239 -0.000037992 6 6 0.000066608 -0.000057592 0.000011943 7 1 -0.000023922 -0.000030061 -0.000024424 8 1 0.000026993 -0.000000870 0.000041526 9 6 -0.000018994 -0.000003721 -0.000065248 10 1 0.000006654 0.000032121 0.000024932 11 6 0.000092144 -0.000025279 0.000030979 12 1 -0.000009882 -0.000042485 -0.000010779 13 1 -0.000043804 0.000018455 0.000044363 14 1 -0.000026162 0.000055828 -0.000046647 15 6 0.000027575 -0.000063894 0.000026125 16 1 -0.000015492 -0.000036315 -0.000002906 17 1 -0.000035387 0.000056101 -0.000020812 18 1 0.000048264 0.000032510 0.000016160 19 8 0.000004561 0.000111780 0.000037250 20 8 -0.000047066 0.000047753 -0.000217012 21 1 0.000113250 -0.000026250 0.000198601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217012 RMS 0.000060930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230928 RMS 0.000038780 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.25D-06 DEPred=-1.13D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 8.4853D-01 1.2865D-01 Trust test= 1.11D+00 RLast= 4.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00083 0.00335 0.00379 0.00444 0.00767 Eigenvalues --- 0.00831 0.00945 0.01043 0.03944 0.04376 Eigenvalues --- 0.05441 0.05555 0.05608 0.05689 0.05709 Eigenvalues --- 0.06671 0.06935 0.07078 0.07267 0.09884 Eigenvalues --- 0.13333 0.15447 0.15728 0.15971 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16056 Eigenvalues --- 0.16105 0.16214 0.16746 0.17122 0.21754 Eigenvalues --- 0.23042 0.26271 0.28913 0.29250 0.31519 Eigenvalues --- 0.32894 0.32945 0.33041 0.33574 0.33652 Eigenvalues --- 0.34050 0.34086 0.34113 0.34210 0.34264 Eigenvalues --- 0.34393 0.34415 0.35166 0.36229 0.38420 Eigenvalues --- 0.44645 0.57030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.45359506D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52064 -0.65465 -0.29661 0.37650 0.05413 Iteration 1 RMS(Cart)= 0.00235268 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06135 -0.00005 -0.00009 -0.00003 -0.00012 2.06123 R2 2.06002 -0.00007 -0.00011 -0.00005 -0.00016 2.05986 R3 2.05852 -0.00007 -0.00012 -0.00004 -0.00016 2.05836 R4 2.87973 0.00001 0.00009 -0.00014 -0.00005 2.87968 R5 2.89887 0.00006 -0.00012 0.00015 0.00003 2.89891 R6 2.87753 0.00002 0.00008 -0.00009 -0.00002 2.87751 R7 2.71927 -0.00014 -0.00008 -0.00018 -0.00026 2.71902 R8 2.06956 -0.00004 -0.00006 0.00005 -0.00001 2.06955 R9 2.08067 -0.00004 -0.00009 -0.00003 -0.00012 2.08055 R10 2.80848 -0.00003 -0.00002 -0.00009 -0.00011 2.80837 R11 2.04323 -0.00003 -0.00011 -0.00001 -0.00012 2.04311 R12 2.80359 0.00001 -0.00005 0.00004 -0.00002 2.80357 R13 2.06767 -0.00004 -0.00002 0.00001 -0.00001 2.06766 R14 2.07788 -0.00006 -0.00013 -0.00004 -0.00017 2.07771 R15 2.05875 -0.00008 -0.00016 -0.00009 -0.00025 2.05850 R16 2.06084 -0.00004 -0.00010 0.00001 -0.00009 2.06075 R17 2.05750 -0.00007 -0.00009 -0.00008 -0.00017 2.05733 R18 2.05624 -0.00004 -0.00009 -0.00001 -0.00010 2.05614 R19 2.69171 -0.00007 -0.00043 0.00021 -0.00022 2.69149 R20 1.81791 -0.00023 -0.00024 -0.00010 -0.00034 1.81757 A1 1.89153 0.00000 -0.00009 0.00007 -0.00002 1.89150 A2 1.90327 -0.00001 -0.00004 -0.00006 -0.00011 1.90316 A3 1.92959 0.00001 -0.00001 -0.00009 -0.00009 1.92949 A4 1.88168 0.00002 0.00002 0.00020 0.00021 1.88189 A5 1.92329 -0.00001 -0.00002 -0.00002 -0.00005 1.92324 A6 1.93332 0.00000 0.00015 -0.00008 0.00006 1.93338 A7 1.92341 0.00001 0.00005 -0.00006 -0.00001 1.92340 A8 1.94233 0.00001 0.00012 -0.00009 0.00003 1.94237 A9 1.92353 0.00000 0.00006 -0.00004 0.00003 1.92356 A10 1.94940 -0.00003 -0.00004 -0.00006 -0.00010 1.94930 A11 1.78888 -0.00001 -0.00019 0.00015 -0.00003 1.78885 A12 1.93085 0.00002 -0.00003 0.00011 0.00008 1.93093 A13 1.87536 -0.00003 -0.00015 0.00006 -0.00009 1.87528 A14 1.87790 0.00000 0.00031 -0.00008 0.00022 1.87812 A15 2.02017 0.00008 0.00022 0.00023 0.00045 2.02062 A16 1.84038 0.00000 -0.00015 -0.00014 -0.00029 1.84009 A17 1.91741 -0.00002 -0.00012 0.00005 -0.00008 1.91733 A18 1.92344 -0.00004 -0.00013 -0.00015 -0.00027 1.92317 A19 2.06709 0.00002 0.00022 0.00019 0.00042 2.06751 A20 2.09942 -0.00004 -0.00026 -0.00026 -0.00052 2.09889 A21 2.08504 0.00002 0.00027 0.00015 0.00042 2.08546 A22 1.94544 0.00000 -0.00005 -0.00001 -0.00006 1.94538 A23 1.95104 -0.00004 -0.00013 -0.00015 -0.00028 1.95076 A24 1.95221 0.00003 0.00020 0.00009 0.00028 1.95250 A25 1.85309 0.00001 -0.00017 -0.00006 -0.00023 1.85285 A26 1.88920 -0.00001 -0.00006 -0.00001 -0.00007 1.88913 A27 1.86799 0.00001 0.00020 0.00015 0.00036 1.86834 A28 1.91564 0.00000 0.00004 -0.00007 -0.00004 1.91561 A29 1.93023 0.00000 0.00012 -0.00002 0.00010 1.93033 A30 1.93035 0.00004 -0.00002 0.00015 0.00013 1.93048 A31 1.89260 -0.00001 -0.00005 -0.00002 -0.00007 1.89252 A32 1.89451 -0.00003 -0.00006 -0.00012 -0.00017 1.89434 A33 1.89970 -0.00001 -0.00003 0.00007 0.00004 1.89974 A34 1.91860 -0.00002 0.00004 -0.00005 -0.00001 1.91859 A35 1.76861 0.00001 0.00019 -0.00006 0.00013 1.76874 D1 0.99665 0.00000 0.00066 -0.00092 -0.00026 0.99639 D2 -3.11399 -0.00002 0.00073 -0.00111 -0.00037 -3.11437 D3 -0.96518 0.00001 0.00083 -0.00106 -0.00023 -0.96540 D4 -1.09395 0.00000 0.00080 -0.00094 -0.00014 -1.09409 D5 1.07859 -0.00001 0.00087 -0.00112 -0.00025 1.07833 D6 -3.05578 0.00002 0.00096 -0.00107 -0.00011 -3.05589 D7 3.10851 -0.00001 0.00070 -0.00112 -0.00042 3.10809 D8 -1.00214 -0.00003 0.00077 -0.00130 -0.00053 -1.00266 D9 1.14668 0.00000 0.00086 -0.00125 -0.00038 1.14630 D10 1.00659 -0.00001 -0.00031 -0.00059 -0.00090 1.00569 D11 -0.96764 0.00000 -0.00021 -0.00042 -0.00063 -0.96827 D12 -3.12707 0.00000 -0.00044 -0.00033 -0.00076 -3.12783 D13 -1.16188 -0.00002 -0.00047 -0.00039 -0.00087 -1.16275 D14 -3.13611 0.00000 -0.00037 -0.00022 -0.00059 -3.13670 D15 0.98765 -0.00001 -0.00060 -0.00013 -0.00073 0.98692 D16 3.05380 -0.00002 -0.00031 -0.00058 -0.00089 3.05291 D17 1.07957 0.00000 -0.00021 -0.00041 -0.00062 1.07895 D18 -1.07986 -0.00001 -0.00044 -0.00031 -0.00075 -1.08061 D19 -1.08370 0.00000 0.00101 -0.00101 0.00001 -1.08369 D20 3.11203 0.00001 0.00098 -0.00092 0.00006 3.11209 D21 1.00620 -0.00001 0.00095 -0.00110 -0.00015 1.00605 D22 1.07412 0.00001 0.00114 -0.00119 -0.00005 1.07407 D23 -1.01333 0.00002 0.00110 -0.00111 0.00000 -1.01334 D24 -3.11917 0.00000 0.00108 -0.00129 -0.00021 -3.11938 D25 3.05486 -0.00002 0.00087 -0.00097 -0.00011 3.05476 D26 0.96741 -0.00001 0.00084 -0.00089 -0.00006 0.96736 D27 -1.13843 -0.00002 0.00081 -0.00107 -0.00026 -1.13869 D28 -1.13261 -0.00001 0.00011 -0.00015 -0.00003 -1.13264 D29 3.10346 -0.00002 0.00013 -0.00015 -0.00002 3.10344 D30 1.02291 0.00001 0.00029 -0.00021 0.00008 1.02299 D31 0.57113 0.00000 -0.00338 -0.00140 -0.00478 0.56634 D32 -2.83938 0.00001 -0.00239 -0.00101 -0.00340 -2.84279 D33 2.69839 0.00000 -0.00352 -0.00112 -0.00464 2.69375 D34 -0.71212 0.00001 -0.00253 -0.00073 -0.00325 -0.71537 D35 -1.56432 -0.00002 -0.00385 -0.00135 -0.00519 -1.56952 D36 1.30835 -0.00002 -0.00286 -0.00096 -0.00381 1.30454 D37 0.83515 0.00000 0.00390 0.00194 0.00584 0.84099 D38 -1.23574 0.00002 0.00424 0.00213 0.00637 -1.22937 D39 2.95296 0.00001 0.00393 0.00198 0.00591 2.95887 D40 -2.57811 0.00000 0.00489 0.00234 0.00723 -2.57088 D41 1.63418 0.00002 0.00523 0.00253 0.00776 1.64194 D42 -0.46030 0.00001 0.00493 0.00238 0.00730 -0.45300 D43 1.87374 0.00000 -0.00181 0.00210 0.00030 1.87403 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013362 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy=-3.553499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.403396 1.401841 -1.662914 2 6 0 -1.447295 1.437386 -0.573624 3 1 0 -1.118238 2.424390 -0.248491 4 1 0 -2.481003 1.308909 -0.255217 5 6 0 -0.556942 0.359749 0.033100 6 6 0 0.885880 0.524330 -0.461313 7 1 0 1.214124 1.532367 -0.186567 8 1 0 0.864083 0.513201 -1.562019 9 6 0 1.859977 -0.478573 0.042563 10 1 0 1.511207 -1.483428 0.236347 11 6 0 3.317369 -0.216017 -0.047429 12 1 0 3.567758 0.782927 0.322163 13 1 0 3.675679 -0.256730 -1.086087 14 1 0 3.896596 -0.944209 0.518994 15 6 0 -0.635224 0.369436 1.553771 16 1 0 -0.275148 1.325447 1.935325 17 1 0 -0.018620 -0.423253 1.974122 18 1 0 -1.662026 0.229275 1.885297 19 8 0 -0.917933 -0.933135 -0.484973 20 8 0 -2.237155 -1.271900 -0.068502 21 1 0 -2.726462 -1.172250 -0.890537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090753 0.000000 3 H 1.768478 1.090031 0.000000 4 H 1.775241 1.089239 1.761099 0.000000 5 C 2.163078 1.523859 2.158030 2.164727 0.000000 6 C 2.730321 2.507985 2.769839 3.463227 1.534036 7 H 3.007997 2.691093 2.497889 3.702513 2.135406 8 H 2.437483 2.678341 3.050835 3.678380 2.141790 9 C 4.134515 3.871516 4.169134 4.704028 2.558197 10 H 4.519610 4.235556 4.734986 4.896582 2.777741 11 C 5.245272 5.070764 5.165925 5.999141 3.917688 12 H 5.388503 5.136293 4.997860 6.098978 4.156415 13 H 5.374067 5.420103 5.556223 6.406739 4.421279 14 H 6.193108 5.951721 6.089750 6.808062 4.665876 15 C 3.464536 2.515111 2.775660 2.749900 1.522715 16 H 3.771750 2.771513 2.586026 3.108785 2.151846 17 H 4.298442 3.463250 3.776009 3.746154 2.161122 18 H 3.745877 2.748077 3.109226 2.533403 2.160755 19 O 2.659950 2.430526 3.371798 2.742762 1.438841 20 O 3.222761 2.866924 3.866126 2.599019 2.344294 21 H 2.995499 2.923509 3.991796 2.572943 2.811929 6 7 8 9 10 6 C 0.000000 7 H 1.095156 0.000000 8 H 1.100978 1.747311 0.000000 9 C 1.486127 2.124501 2.133098 0.000000 10 H 2.215594 3.059760 2.763949 1.081168 0.000000 11 C 2.575180 2.738585 2.973946 1.483585 2.224653 12 H 2.805919 2.521916 3.306472 2.141512 3.061557 13 H 2.963676 3.173210 2.953706 2.149381 2.817545 14 H 3.490275 3.718454 3.956109 2.142806 2.461854 15 C 2.529489 2.793075 3.460742 3.037910 3.126639 16 H 2.780943 2.600609 3.766829 3.375765 3.737294 17 H 2.765390 3.164282 3.763032 2.695015 2.546410 18 H 3.476415 3.776625 4.283203 4.037477 3.965071 19 O 2.319160 3.273134 2.535251 2.863862 2.593037 20 O 3.624098 4.448502 3.877480 4.174709 3.766682 21 H 4.013930 4.831019 4.022890 4.731521 4.395968 11 12 13 14 15 11 C 0.000000 12 H 1.094158 0.000000 13 H 1.099479 1.753768 0.000000 14 H 1.089313 1.769146 1.760033 0.000000 15 C 4.304601 4.399192 5.093606 4.830509 0.000000 16 H 4.383332 4.202921 5.219314 4.955883 1.090503 17 H 3.906205 4.128674 4.800047 4.209241 1.088692 18 H 5.359859 5.486398 6.128329 5.843126 1.088061 19 O 4.317810 4.870088 4.681894 4.918105 2.435794 20 O 5.654031 6.170247 6.085035 6.170529 2.809258 21 H 6.176820 6.701535 6.470226 6.775225 3.567172 16 17 18 19 20 16 H 0.000000 17 H 1.767841 0.000000 18 H 1.768481 1.770442 0.000000 19 O 3.372270 2.667563 2.742818 0.000000 20 O 3.822434 3.132796 2.530144 1.424274 0.000000 21 H 4.498103 4.012441 3.286724 1.868807 0.961818 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.411766 1.420266 -1.647606 2 6 0 -1.451104 1.450545 -0.557982 3 1 0 -1.118090 2.435058 -0.229345 4 1 0 -2.483836 1.323229 -0.235965 5 6 0 -0.561144 0.367575 0.039755 6 6 0 0.880072 0.530783 -0.459770 7 1 0 1.212123 1.536579 -0.181410 8 1 0 0.853734 0.525150 -1.560419 9 6 0 1.853553 -0.477168 0.035146 10 1 0 1.502905 -1.482042 0.225407 11 6 0 3.311258 -0.218022 -0.059544 12 1 0 3.565819 0.778418 0.313935 13 1 0 3.665197 -0.254550 -1.099854 14 1 0 3.890861 -0.950532 0.500896 15 6 0 -0.633165 0.369956 1.560764 16 1 0 -0.268983 1.323116 1.945542 17 1 0 -0.016956 -0.426426 1.974664 18 1 0 -1.658969 0.230873 1.895815 19 8 0 -0.927697 -0.921776 -0.483195 20 8 0 -2.246098 -1.259106 -0.062978 21 1 0 -2.738504 -1.154104 -0.882493 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3296068 1.1623283 1.0758860 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2588082564 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2460372156 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000079 0.000012 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551528 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005811 0.000006243 0.000006525 2 6 -0.000005034 0.000056059 -0.000005617 3 1 -0.000006723 -0.000016078 -0.000003894 4 1 0.000014066 -0.000011323 -0.000014085 5 6 -0.000089084 -0.000063609 -0.000022867 6 6 0.000043260 -0.000028838 0.000020299 7 1 -0.000012300 -0.000004565 -0.000010463 8 1 0.000002375 -0.000001118 -0.000001597 9 6 -0.000028040 -0.000000484 -0.000022870 10 1 0.000002302 0.000002249 0.000009118 11 6 0.000041114 -0.000008314 0.000012181 12 1 -0.000002841 -0.000008022 0.000001381 13 1 -0.000013404 0.000008466 0.000005596 14 1 -0.000004196 0.000012967 -0.000012565 15 6 0.000012453 -0.000023087 0.000011054 16 1 0.000002206 -0.000006966 0.000003929 17 1 -0.000012171 0.000011202 0.000000314 18 1 0.000011117 0.000015091 0.000015534 19 8 0.000047808 0.000062455 -0.000000354 20 8 -0.000027377 0.000002718 -0.000032849 21 1 0.000030281 -0.000005047 0.000041230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089084 RMS 0.000024067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069492 RMS 0.000013880 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.45D-07 DEPred=-3.55D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00080 0.00311 0.00337 0.00446 0.00768 Eigenvalues --- 0.00834 0.00941 0.01058 0.03956 0.04351 Eigenvalues --- 0.05432 0.05540 0.05571 0.05667 0.05691 Eigenvalues --- 0.06540 0.06938 0.07077 0.07181 0.09933 Eigenvalues --- 0.13304 0.15465 0.15758 0.15873 0.15982 Eigenvalues --- 0.15995 0.16000 0.16010 0.16020 0.16047 Eigenvalues --- 0.16111 0.16218 0.16415 0.17190 0.21471 Eigenvalues --- 0.22652 0.26275 0.28797 0.29243 0.31344 Eigenvalues --- 0.32847 0.32925 0.33054 0.33625 0.33662 Eigenvalues --- 0.34057 0.34078 0.34100 0.34192 0.34338 Eigenvalues --- 0.34384 0.34665 0.35125 0.36293 0.38136 Eigenvalues --- 0.44042 0.53984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.37972433D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60761 -0.62708 -0.10607 0.16187 -0.03633 Iteration 1 RMS(Cart)= 0.00155324 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000218 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 2.06123 -0.00001 -0.00008 0.00005 -0.00003 2.06119 R2 2.05986 -0.00002 -0.00011 0.00003 -0.00008 2.05978 R3 2.05836 -0.00002 -0.00010 0.00003 -0.00007 2.05829 R4 2.87968 0.00003 -0.00003 0.00011 0.00007 2.87975 R5 2.89891 0.00002 0.00005 -0.00002 0.00003 2.89894 R6 2.87751 0.00003 -0.00001 0.00008 0.00007 2.87759 R7 2.71902 -0.00007 -0.00020 -0.00004 -0.00024 2.71878 R8 2.06955 -0.00001 -0.00002 0.00003 0.00000 2.06955 R9 2.08055 0.00000 -0.00008 0.00007 -0.00001 2.08054 R10 2.80837 -0.00001 -0.00008 -0.00001 -0.00009 2.80828 R11 2.04311 0.00000 -0.00006 0.00001 -0.00005 2.04307 R12 2.80357 0.00002 -0.00001 0.00005 0.00005 2.80362 R13 2.06766 -0.00001 -0.00003 0.00005 0.00002 2.06768 R14 2.07771 -0.00001 -0.00010 0.00004 -0.00007 2.07765 R15 2.05850 -0.00002 -0.00015 0.00003 -0.00012 2.05838 R16 2.06075 0.00000 -0.00006 0.00003 -0.00002 2.06073 R17 2.05733 -0.00002 -0.00012 0.00005 -0.00007 2.05726 R18 2.05614 -0.00001 -0.00007 0.00003 -0.00004 2.05610 R19 2.69149 0.00000 -0.00016 0.00018 0.00002 2.69151 R20 1.81757 -0.00005 -0.00023 0.00008 -0.00015 1.81743 A1 1.89150 0.00000 -0.00001 0.00003 0.00002 1.89152 A2 1.90316 -0.00001 -0.00007 -0.00003 -0.00010 1.90306 A3 1.92949 0.00001 -0.00005 0.00008 0.00003 1.92952 A4 1.88189 0.00001 0.00014 -0.00001 0.00013 1.88202 A5 1.92324 0.00000 -0.00002 0.00006 0.00004 1.92328 A6 1.93338 -0.00001 0.00002 -0.00013 -0.00011 1.93327 A7 1.92340 0.00001 -0.00002 -0.00003 -0.00005 1.92335 A8 1.94237 0.00000 0.00003 0.00005 0.00007 1.94244 A9 1.92356 0.00001 0.00004 0.00014 0.00018 1.92374 A10 1.94930 -0.00001 -0.00007 -0.00011 -0.00018 1.94912 A11 1.78885 -0.00002 -0.00007 -0.00011 -0.00017 1.78868 A12 1.93093 0.00001 0.00008 0.00005 0.00013 1.93106 A13 1.87528 -0.00002 -0.00004 -0.00003 -0.00008 1.87520 A14 1.87812 -0.00001 0.00008 -0.00003 0.00005 1.87817 A15 2.02062 0.00003 0.00028 -0.00003 0.00025 2.02087 A16 1.84009 0.00000 -0.00016 -0.00001 -0.00017 1.83992 A17 1.91733 0.00000 -0.00001 0.00006 0.00005 1.91738 A18 1.92317 -0.00001 -0.00017 0.00004 -0.00014 1.92303 A19 2.06751 0.00001 0.00021 0.00008 0.00028 2.06779 A20 2.09889 -0.00002 -0.00026 -0.00009 -0.00036 2.09854 A21 2.08546 0.00001 0.00020 0.00004 0.00025 2.08571 A22 1.94538 0.00000 -0.00004 -0.00003 -0.00007 1.94531 A23 1.95076 -0.00001 -0.00018 -0.00001 -0.00019 1.95058 A24 1.95250 0.00001 0.00017 0.00001 0.00018 1.95268 A25 1.85285 0.00000 -0.00011 -0.00002 -0.00013 1.85272 A26 1.88913 0.00000 -0.00003 -0.00001 -0.00004 1.88910 A27 1.86834 0.00000 0.00018 0.00006 0.00024 1.86858 A28 1.91561 0.00000 -0.00003 -0.00003 -0.00006 1.91555 A29 1.93033 0.00001 0.00005 0.00004 0.00009 1.93043 A30 1.93048 0.00003 0.00012 0.00008 0.00019 1.93067 A31 1.89252 -0.00001 -0.00006 -0.00003 -0.00008 1.89244 A32 1.89434 -0.00001 -0.00012 -0.00002 -0.00014 1.89419 A33 1.89974 -0.00001 0.00003 -0.00004 -0.00001 1.89974 A34 1.91859 0.00000 -0.00001 0.00003 0.00001 1.91860 A35 1.76874 -0.00001 0.00008 -0.00013 -0.00006 1.76868 D1 0.99639 0.00000 -0.00044 -0.00062 -0.00106 0.99533 D2 -3.11437 -0.00001 -0.00052 -0.00075 -0.00127 -3.11564 D3 -0.96540 0.00001 -0.00038 -0.00055 -0.00093 -0.96633 D4 -1.09409 -0.00001 -0.00039 -0.00074 -0.00113 -1.09522 D5 1.07833 -0.00001 -0.00046 -0.00088 -0.00134 1.07699 D6 -3.05589 0.00001 -0.00032 -0.00067 -0.00099 -3.05688 D7 3.10809 -0.00001 -0.00056 -0.00069 -0.00124 3.10685 D8 -1.00266 -0.00002 -0.00064 -0.00082 -0.00146 -1.00412 D9 1.14630 0.00000 -0.00049 -0.00062 -0.00111 1.14519 D10 1.00569 -0.00001 -0.00047 -0.00037 -0.00084 1.00484 D11 -0.96827 0.00000 -0.00030 -0.00034 -0.00063 -0.96890 D12 -3.12783 0.00000 -0.00032 -0.00034 -0.00067 -3.12850 D13 -1.16275 -0.00001 -0.00044 -0.00033 -0.00077 -1.16352 D14 -3.13670 0.00000 -0.00027 -0.00029 -0.00056 -3.13727 D15 0.98692 0.00000 -0.00030 -0.00030 -0.00060 0.98632 D16 3.05291 -0.00001 -0.00047 -0.00028 -0.00075 3.05216 D17 1.07895 0.00000 -0.00030 -0.00024 -0.00054 1.07842 D18 -1.08061 0.00000 -0.00032 -0.00025 -0.00057 -1.08118 D19 -1.08369 0.00000 -0.00030 -0.00094 -0.00125 -1.08494 D20 3.11209 0.00001 -0.00025 -0.00092 -0.00117 3.11093 D21 1.00605 0.00000 -0.00040 -0.00094 -0.00135 1.00470 D22 1.07407 0.00000 -0.00035 -0.00103 -0.00139 1.07268 D23 -1.01334 0.00001 -0.00030 -0.00101 -0.00130 -1.01464 D24 -3.11938 0.00000 -0.00045 -0.00103 -0.00149 -3.12086 D25 3.05476 -0.00002 -0.00043 -0.00120 -0.00163 3.05313 D26 0.96736 -0.00001 -0.00037 -0.00117 -0.00154 0.96581 D27 -1.13869 -0.00002 -0.00053 -0.00120 -0.00172 -1.14041 D28 -1.13264 -0.00001 -0.00021 -0.00063 -0.00084 -1.13348 D29 3.10344 -0.00001 -0.00018 -0.00060 -0.00078 3.10266 D30 1.02299 0.00000 -0.00010 -0.00043 -0.00053 1.02245 D31 0.56634 0.00000 -0.00218 -0.00036 -0.00254 0.56380 D32 -2.84279 0.00000 -0.00152 -0.00025 -0.00176 -2.84455 D33 2.69375 0.00000 -0.00205 -0.00038 -0.00242 2.69133 D34 -0.71537 0.00000 -0.00138 -0.00027 -0.00165 -0.71702 D35 -1.56952 0.00000 -0.00235 -0.00033 -0.00268 -1.57220 D36 1.30454 0.00000 -0.00168 -0.00022 -0.00191 1.30263 D37 0.84099 0.00000 0.00267 0.00119 0.00386 0.84486 D38 -1.22937 0.00001 0.00296 0.00124 0.00420 -1.22517 D39 2.95887 0.00000 0.00273 0.00116 0.00390 2.96276 D40 -2.57088 0.00000 0.00335 0.00131 0.00465 -2.56622 D41 1.64194 0.00001 0.00363 0.00136 0.00499 1.64693 D42 -0.45300 0.00001 0.00340 0.00128 0.00468 -0.44832 D43 1.87403 0.00000 0.00050 -0.00003 0.00048 1.87451 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007575 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-1.703761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401910 1.402815 -1.663199 2 6 0 -1.447040 1.437575 -0.573952 3 1 0 -1.118650 2.424402 -0.247745 4 1 0 -2.481046 1.308460 -0.256910 5 6 0 -0.557127 0.359682 0.033060 6 6 0 0.885917 0.524056 -0.460823 7 1 0 1.213863 1.532337 -0.186611 8 1 0 0.864648 0.512365 -1.561527 9 6 0 1.860080 -0.478331 0.043817 10 1 0 1.511255 -1.482604 0.240356 11 6 0 3.317409 -0.215974 -0.048157 12 1 0 3.568645 0.782135 0.323148 13 1 0 3.673635 -0.254272 -1.087586 14 1 0 3.897556 -0.945415 0.515589 15 6 0 -0.635700 0.369390 1.553754 16 1 0 -0.274222 1.324832 1.935376 17 1 0 -0.020383 -0.424164 1.974260 18 1 0 -1.662716 0.230900 1.885256 19 8 0 -0.917848 -0.933065 -0.485191 20 8 0 -2.236881 -1.272322 -0.068477 21 1 0 -2.726255 -1.173038 -0.890427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090735 0.000000 3 H 1.768442 1.089990 0.000000 4 H 1.775130 1.089199 1.761117 0.000000 5 C 2.163118 1.523898 2.158062 2.164655 0.000000 6 C 2.729849 2.507988 2.770380 3.463136 1.534052 7 H 3.006552 2.690616 2.498026 3.702352 2.135363 8 H 2.437319 2.678660 3.052111 3.678242 2.141837 9 C 4.134391 3.871611 4.169376 4.704087 2.558372 10 H 4.520585 4.235806 4.734907 4.896507 2.777623 11 C 5.244121 5.070568 5.166240 5.999130 3.917908 12 H 5.388620 5.137264 4.999369 6.100184 4.157476 13 H 5.370142 5.417331 5.553973 6.404081 4.419517 14 H 6.192386 5.952348 6.091032 6.809058 4.666938 15 C 3.464655 2.515239 2.775197 2.750574 1.522754 16 H 3.771937 2.772173 2.586142 3.110701 2.151826 17 H 4.298555 3.463352 3.775954 3.746327 2.161195 18 H 3.746057 2.747779 3.107597 2.533709 2.160913 19 O 2.660517 2.430608 3.371837 2.742286 1.438714 20 O 3.224387 2.867560 3.866310 2.599147 2.344210 21 H 2.997679 2.924354 3.992369 2.572801 2.811970 6 7 8 9 10 6 C 0.000000 7 H 1.095158 0.000000 8 H 1.100972 1.747194 0.000000 9 C 1.486080 2.124494 2.132954 0.000000 10 H 2.215713 3.059511 2.764921 1.081143 0.000000 11 C 2.574896 2.738735 2.972676 1.483610 2.224811 12 H 2.806821 2.523421 3.307019 2.141493 3.060841 13 H 2.961418 3.170837 2.950044 2.149245 2.819239 14 H 3.490372 3.719483 3.954500 2.142906 2.461454 15 C 2.529380 2.793242 3.460703 3.037674 3.124791 16 H 2.780096 2.600054 3.766359 3.374113 3.733995 17 H 2.765887 3.165537 3.763265 2.695494 2.544137 18 H 3.476429 3.776384 4.283352 4.037821 3.964326 19 O 2.318914 3.272850 2.534770 2.864179 2.594023 20 O 3.623917 4.448336 3.877343 4.174700 3.766712 21 H 4.014035 4.831039 4.023126 4.731797 4.396703 11 12 13 14 15 11 C 0.000000 12 H 1.094170 0.000000 13 H 1.099443 1.753662 0.000000 14 H 1.089250 1.769081 1.760111 0.000000 15 C 4.305328 4.400144 5.092740 4.832899 0.000000 16 H 4.382727 4.202549 5.217034 4.957171 1.090492 17 H 3.908244 4.130672 4.800993 4.213036 1.088654 18 H 5.360917 5.487365 6.127790 5.846052 1.088041 19 O 4.317711 4.870723 4.680316 4.918316 2.435835 20 O 5.653886 6.170761 6.083519 6.170844 2.809027 21 H 6.176671 6.702330 6.468508 6.775217 3.567005 16 17 18 19 20 16 H 0.000000 17 H 1.767748 0.000000 18 H 1.768365 1.770391 0.000000 19 O 3.372165 2.667081 2.743841 0.000000 20 O 3.822652 3.131295 2.531090 1.424287 0.000000 21 H 4.498554 4.011108 3.287336 1.868726 0.961741 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.410146 1.422096 -1.647337 2 6 0 -1.450764 1.451101 -0.557744 3 1 0 -1.118373 2.435265 -0.227567 4 1 0 -2.483824 1.323067 -0.237198 5 6 0 -0.561331 0.367553 0.039830 6 6 0 0.880140 0.530698 -0.459028 7 1 0 1.211934 1.536596 -0.180728 8 1 0 0.854377 0.525003 -1.559684 9 6 0 1.853612 -0.477020 0.036240 10 1 0 1.502858 -1.481395 0.228786 11 6 0 3.311264 -0.218102 -0.060249 12 1 0 3.566715 0.777308 0.315399 13 1 0 3.663167 -0.251753 -1.101309 14 1 0 3.891706 -0.952136 0.497197 15 6 0 -0.633713 0.369269 1.560862 16 1 0 -0.268094 1.321660 1.946148 17 1 0 -0.018855 -0.428199 1.974582 18 1 0 -1.659748 0.231762 1.895789 19 8 0 -0.927664 -0.921401 -0.483902 20 8 0 -2.245913 -1.259344 -0.063657 21 1 0 -2.738344 -1.154307 -0.883063 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3291817 1.1623479 1.0758925 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2593295747 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2465576709 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000042 0.000011 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551765 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000090 0.000002264 -0.000004259 2 6 0.000007348 -0.000001160 -0.000007673 3 1 -0.000004047 0.000003635 0.000007562 4 1 -0.000012498 -0.000002644 0.000004519 5 6 -0.000008463 -0.000033226 -0.000002180 6 6 0.000021150 -0.000000800 0.000003025 7 1 0.000000335 0.000003616 -0.000003222 8 1 -0.000004726 -0.000001919 -0.000008818 9 6 -0.000007641 0.000001627 0.000000281 10 1 -0.000000673 -0.000005341 -0.000001687 11 6 0.000004491 -0.000001594 0.000001779 12 1 0.000001941 0.000005250 0.000005062 13 1 0.000002044 0.000002852 -0.000005880 14 1 0.000003272 -0.000005259 0.000001571 15 6 -0.000008806 0.000008214 0.000000295 16 1 0.000006926 0.000003029 0.000001747 17 1 -0.000002878 -0.000006691 0.000000826 18 1 -0.000005078 0.000000276 0.000009171 19 8 0.000016447 0.000026193 -0.000006441 20 8 0.000003180 0.000000914 0.000025219 21 1 -0.000012232 0.000000767 -0.000020899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033226 RMS 0.000008942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025946 RMS 0.000006070 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.38D-07 DEPred=-1.70D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00078 0.00213 0.00336 0.00454 0.00760 Eigenvalues --- 0.00824 0.00942 0.01047 0.03948 0.04364 Eigenvalues --- 0.05423 0.05521 0.05567 0.05682 0.05728 Eigenvalues --- 0.06618 0.07003 0.07075 0.07213 0.09933 Eigenvalues --- 0.13326 0.15453 0.15648 0.15745 0.15983 Eigenvalues --- 0.15995 0.16001 0.16014 0.16022 0.16066 Eigenvalues --- 0.16083 0.16250 0.16373 0.17181 0.21557 Eigenvalues --- 0.22727 0.26376 0.28868 0.29288 0.30981 Eigenvalues --- 0.32818 0.32927 0.33067 0.33628 0.33673 Eigenvalues --- 0.34057 0.34095 0.34102 0.34195 0.34333 Eigenvalues --- 0.34388 0.34925 0.35067 0.36268 0.36659 Eigenvalues --- 0.43946 0.56959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.38861460D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38104 -0.42309 -0.06840 0.12651 -0.01606 Iteration 1 RMS(Cart)= 0.00072707 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 0.00000 -0.00001 0.00000 0.00000 2.06119 R2 2.05978 0.00000 -0.00002 0.00001 -0.00001 2.05977 R3 2.05829 0.00001 -0.00002 0.00004 0.00002 2.05831 R4 2.87975 0.00001 0.00003 0.00000 0.00002 2.87977 R5 2.89894 0.00002 0.00006 0.00006 0.00012 2.89905 R6 2.87759 0.00001 0.00003 0.00003 0.00005 2.87764 R7 2.71878 -0.00003 -0.00011 -0.00004 -0.00016 2.71862 R8 2.06955 0.00000 -0.00001 0.00001 0.00000 2.06954 R9 2.08054 0.00001 0.00001 0.00002 0.00002 2.08056 R10 2.80828 0.00000 -0.00003 0.00002 -0.00001 2.80827 R11 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R12 2.80362 0.00001 0.00003 0.00002 0.00005 2.80366 R13 2.06768 0.00001 -0.00001 0.00003 0.00001 2.06769 R14 2.07765 0.00001 -0.00001 0.00001 0.00000 2.07765 R15 2.05838 0.00001 -0.00002 0.00001 -0.00001 2.05838 R16 2.06073 0.00001 0.00000 0.00001 0.00001 2.06074 R17 2.05726 0.00000 -0.00002 0.00001 -0.00001 2.05725 R18 2.05610 0.00001 -0.00001 0.00002 0.00001 2.05611 R19 2.69151 0.00001 0.00004 0.00002 0.00006 2.69157 R20 1.81743 0.00002 -0.00004 0.00004 0.00000 1.81743 A1 1.89152 0.00000 0.00002 0.00003 0.00005 1.89157 A2 1.90306 0.00000 -0.00004 0.00001 -0.00003 1.90303 A3 1.92952 0.00000 0.00002 0.00003 0.00005 1.92957 A4 1.88202 0.00000 0.00005 -0.00005 -0.00001 1.88201 A5 1.92328 0.00000 0.00002 -0.00001 0.00002 1.92330 A6 1.93327 0.00000 -0.00007 -0.00001 -0.00008 1.93319 A7 1.92335 0.00001 -0.00002 0.00007 0.00004 1.92340 A8 1.94244 -0.00001 0.00002 -0.00007 -0.00005 1.94239 A9 1.92374 0.00000 0.00006 -0.00011 -0.00005 1.92369 A10 1.94912 0.00000 -0.00009 0.00008 -0.00001 1.94911 A11 1.78868 0.00000 -0.00005 0.00002 -0.00003 1.78865 A12 1.93106 0.00001 0.00007 0.00002 0.00009 1.93116 A13 1.87520 0.00000 -0.00001 -0.00001 -0.00002 1.87518 A14 1.87817 0.00000 -0.00005 0.00001 -0.00005 1.87813 A15 2.02087 0.00000 0.00006 0.00001 0.00007 2.02095 A16 1.83992 0.00000 -0.00003 -0.00001 -0.00003 1.83988 A17 1.91738 0.00000 0.00004 0.00000 0.00004 1.91742 A18 1.92303 0.00000 -0.00002 -0.00001 -0.00002 1.92301 A19 2.06779 0.00000 0.00003 0.00000 0.00003 2.06782 A20 2.09854 0.00000 -0.00003 0.00000 -0.00003 2.09850 A21 2.08571 0.00000 0.00001 0.00002 0.00002 2.08574 A22 1.94531 0.00000 -0.00002 0.00000 -0.00002 1.94529 A23 1.95058 0.00000 -0.00005 0.00002 -0.00003 1.95054 A24 1.95268 0.00000 0.00004 0.00000 0.00003 1.95271 A25 1.85272 0.00000 0.00001 -0.00002 -0.00001 1.85271 A26 1.88910 0.00000 0.00001 -0.00001 -0.00001 1.88909 A27 1.86858 0.00000 0.00002 0.00002 0.00004 1.86862 A28 1.91555 0.00000 -0.00004 -0.00001 -0.00005 1.91550 A29 1.93043 0.00000 0.00001 -0.00003 -0.00002 1.93041 A30 1.93067 0.00001 0.00011 0.00005 0.00016 1.93083 A31 1.89244 0.00000 -0.00003 0.00000 -0.00003 1.89241 A32 1.89419 0.00000 -0.00006 0.00003 -0.00003 1.89416 A33 1.89974 -0.00001 0.00000 -0.00004 -0.00004 1.89970 A34 1.91860 -0.00001 0.00001 -0.00008 -0.00007 1.91853 A35 1.76868 0.00000 -0.00003 0.00000 -0.00002 1.76866 D1 0.99533 0.00000 -0.00065 -0.00038 -0.00104 0.99429 D2 -3.11564 0.00000 -0.00076 -0.00029 -0.00105 -3.11669 D3 -0.96633 0.00000 -0.00061 -0.00039 -0.00100 -0.96733 D4 -1.09522 -0.00001 -0.00071 -0.00043 -0.00114 -1.09636 D5 1.07699 0.00000 -0.00082 -0.00033 -0.00115 1.07584 D6 -3.05688 0.00000 -0.00067 -0.00043 -0.00110 -3.05798 D7 3.10685 0.00000 -0.00074 -0.00035 -0.00109 3.10576 D8 -1.00412 0.00000 -0.00085 -0.00026 -0.00111 -1.00523 D9 1.14519 0.00000 -0.00070 -0.00036 -0.00105 1.14413 D10 1.00484 0.00000 -0.00064 0.00010 -0.00055 1.00430 D11 -0.96890 0.00000 -0.00058 0.00011 -0.00048 -0.96938 D12 -3.12850 0.00000 -0.00056 0.00010 -0.00046 -3.12896 D13 -1.16352 0.00000 -0.00060 0.00009 -0.00051 -1.16403 D14 -3.13727 0.00000 -0.00054 0.00010 -0.00044 -3.13770 D15 0.98632 0.00000 -0.00051 0.00009 -0.00042 0.98590 D16 3.05216 0.00000 -0.00061 0.00001 -0.00060 3.05156 D17 1.07842 0.00000 -0.00055 0.00002 -0.00053 1.07789 D18 -1.08118 0.00000 -0.00052 0.00002 -0.00051 -1.08169 D19 -1.08494 -0.00001 -0.00081 -0.00062 -0.00143 -1.08637 D20 3.11093 -0.00001 -0.00075 -0.00061 -0.00136 3.10957 D21 1.00470 0.00000 -0.00083 -0.00057 -0.00140 1.00331 D22 1.07268 0.00000 -0.00088 -0.00053 -0.00142 1.07126 D23 -1.01464 0.00000 -0.00082 -0.00052 -0.00134 -1.01598 D24 -3.12086 0.00000 -0.00091 -0.00048 -0.00138 -3.12225 D25 3.05313 0.00000 -0.00096 -0.00044 -0.00140 3.05173 D26 0.96581 0.00000 -0.00090 -0.00043 -0.00133 0.96449 D27 -1.14041 0.00000 -0.00098 -0.00039 -0.00137 -1.14178 D28 -1.13348 0.00000 -0.00044 0.00012 -0.00031 -1.13380 D29 3.10266 0.00000 -0.00041 0.00008 -0.00033 3.10233 D30 1.02245 0.00000 -0.00031 -0.00003 -0.00034 1.02211 D31 0.56380 0.00000 0.00024 0.00005 0.00029 0.56409 D32 -2.84455 0.00000 0.00025 0.00011 0.00035 -2.84420 D33 2.69133 0.00000 0.00030 0.00005 0.00035 2.69168 D34 -0.71702 0.00000 0.00031 0.00011 0.00041 -0.71661 D35 -1.57220 0.00000 0.00028 0.00004 0.00031 -1.57189 D36 1.30263 0.00000 0.00029 0.00009 0.00038 1.30301 D37 0.84486 0.00000 0.00000 0.00072 0.00072 0.84558 D38 -1.22517 0.00000 0.00004 0.00074 0.00077 -1.22440 D39 2.96276 0.00000 0.00002 0.00070 0.00072 2.96348 D40 -2.56622 0.00000 0.00001 0.00078 0.00079 -2.56543 D41 1.64693 0.00000 0.00005 0.00079 0.00084 1.64777 D42 -0.44832 0.00000 0.00003 0.00075 0.00079 -0.44753 D43 1.87451 0.00000 0.00025 0.00076 0.00101 1.87552 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003088 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-3.793446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401263 1.403640 -1.663194 2 6 0 -1.447037 1.437658 -0.573951 3 1 0 -1.119206 2.424367 -0.246845 4 1 0 -2.481200 1.307946 -0.257620 5 6 0 -0.557182 0.359624 0.032929 6 6 0 0.885901 0.523779 -0.461105 7 1 0 1.213824 1.532200 -0.187395 8 1 0 0.864534 0.511612 -1.561815 9 6 0 1.860145 -0.478363 0.043844 10 1 0 1.511464 -1.482652 0.240564 11 6 0 3.317460 -0.215737 -0.047978 12 1 0 3.568526 0.782217 0.323878 13 1 0 3.673659 -0.253374 -1.087440 14 1 0 3.897740 -0.945380 0.515365 15 6 0 -0.635607 0.369369 1.553659 16 1 0 -0.272587 1.324243 1.935257 17 1 0 -0.021434 -0.425123 1.974049 18 1 0 -1.662758 0.232443 1.885408 19 8 0 -0.918128 -0.932952 -0.485363 20 8 0 -2.237051 -1.272143 -0.068140 21 1 0 -2.726567 -1.173609 -0.890098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090735 0.000000 3 H 1.768469 1.089984 0.000000 4 H 1.775123 1.089213 1.761119 0.000000 5 C 2.163163 1.523911 2.158080 2.164620 0.000000 6 C 2.729522 2.508089 2.771028 3.463191 1.534113 7 H 3.005526 2.690454 2.498504 3.702489 2.135401 8 H 2.437176 2.678954 3.053359 3.678180 2.141864 9 C 4.134331 3.871725 4.169756 4.704153 2.558478 10 H 4.520946 4.236080 4.735271 4.896631 2.777839 11 C 5.243821 5.070582 5.166595 5.999169 3.917964 12 H 5.388267 5.137273 4.999721 6.100304 4.157487 13 H 5.369545 5.417083 5.554138 6.403796 4.419389 14 H 6.192208 5.952488 6.091461 6.809248 4.667130 15 C 3.464692 2.515231 2.774653 2.750977 1.522783 16 H 3.772143 2.772783 2.586234 3.112386 2.151822 17 H 4.298585 3.463322 3.775853 3.746241 2.161203 18 H 3.746019 2.747276 3.105878 2.533599 2.161054 19 O 2.660896 2.430511 3.371782 2.741657 1.438632 20 O 3.225299 2.867575 3.865967 2.598532 2.344107 21 H 2.999387 2.925041 3.992846 2.572615 2.812297 6 7 8 9 10 6 C 0.000000 7 H 1.095155 0.000000 8 H 1.100984 1.747179 0.000000 9 C 1.486073 2.124515 2.132939 0.000000 10 H 2.215724 3.059587 2.764810 1.081145 0.000000 11 C 2.574887 2.738615 2.972808 1.483635 2.224849 12 H 2.807039 2.523588 3.307663 2.141505 3.060731 13 H 2.961056 3.170038 2.949816 2.149245 2.819540 14 H 3.490429 3.719635 3.954471 2.142949 2.461400 15 C 2.529447 2.793535 3.460756 3.037592 3.124758 16 H 2.779459 2.599676 3.766023 3.372740 3.732758 17 H 2.766522 3.166830 3.763607 2.696083 2.544231 18 H 3.476588 3.776321 4.283513 4.038248 3.965192 19 O 2.318874 3.272764 2.534442 2.864527 2.594621 20 O 3.623891 4.448270 3.877199 4.174882 3.767091 21 H 4.014360 4.831344 4.023330 4.732182 4.397137 11 12 13 14 15 11 C 0.000000 12 H 1.094177 0.000000 13 H 1.099443 1.753659 0.000000 14 H 1.089246 1.769079 1.760133 0.000000 15 C 4.305152 4.399719 5.092443 4.832996 0.000000 16 H 4.381005 4.200534 5.215211 4.955694 1.090497 17 H 3.909047 4.131409 4.801658 4.214065 1.088648 18 H 5.361103 5.486980 6.127902 5.846659 1.088047 19 O 4.318092 4.871010 4.680687 4.918760 2.435872 20 O 5.654113 6.170802 6.083860 6.171135 2.808811 21 H 6.177132 6.702775 6.469055 6.775608 3.567191 16 17 18 19 20 16 H 0.000000 17 H 1.767728 0.000000 18 H 1.768357 1.770366 0.000000 19 O 3.372099 2.666581 2.744663 0.000000 20 O 3.822818 3.130006 2.531787 1.424318 0.000000 21 H 4.499324 4.010152 3.288177 1.868737 0.961743 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409428 1.423393 -1.646920 2 6 0 -1.450680 1.451361 -0.557324 3 1 0 -1.118806 2.435301 -0.225982 4 1 0 -2.483902 1.322681 -0.237514 5 6 0 -0.561336 0.367478 0.039811 6 6 0 0.880172 0.530491 -0.459172 7 1 0 1.211981 1.536445 -0.181101 8 1 0 0.854297 0.524622 -1.559836 9 6 0 1.853698 -0.477153 0.036119 10 1 0 1.503056 -1.481586 0.228576 11 6 0 3.311346 -0.217991 -0.060161 12 1 0 3.566668 0.777150 0.316307 13 1 0 3.663211 -0.250707 -1.101265 14 1 0 3.891900 -0.952397 0.496672 15 6 0 -0.633551 0.368817 1.560879 16 1 0 -0.266356 1.320517 1.946389 17 1 0 -0.019864 -0.429719 1.974257 18 1 0 -1.659718 0.232818 1.896037 19 8 0 -0.927945 -0.921148 -0.484308 20 8 0 -2.246089 -1.259097 -0.063632 21 1 0 -2.738670 -1.154569 -0.883015 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3294272 1.1622673 1.0758562 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2560451673 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2432733021 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000012 0.000026 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551831 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001234 0.000001646 -0.000003322 2 6 0.000008921 -0.000002030 -0.000004237 3 1 -0.000001237 0.000008554 0.000004646 4 1 -0.000002427 0.000000042 0.000005357 5 6 0.000007268 -0.000002306 -0.000001021 6 6 -0.000004674 0.000008670 0.000000259 7 1 0.000002373 0.000002738 0.000000324 8 1 -0.000007149 -0.000002458 -0.000002049 9 6 0.000000212 0.000001787 0.000005329 10 1 -0.000001600 -0.000003934 -0.000002617 11 6 -0.000007962 -0.000000854 -0.000000003 12 1 0.000001713 0.000003724 0.000003786 13 1 0.000003249 0.000002287 -0.000003807 14 1 0.000001046 -0.000005701 0.000001813 15 6 -0.000001517 0.000010210 -0.000001985 16 1 0.000003654 0.000001182 0.000000029 17 1 0.000002127 -0.000008025 0.000001608 18 1 -0.000003243 -0.000003444 -0.000001032 19 8 -0.000001292 -0.000008588 -0.000004691 20 8 0.000006723 -0.000007134 0.000019579 21 1 -0.000007419 0.000003635 -0.000017966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019579 RMS 0.000005471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018676 RMS 0.000004081 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.57D-08 DEPred=-3.79D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 5.98D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00076 0.00146 0.00336 0.00454 0.00720 Eigenvalues --- 0.00812 0.00942 0.01070 0.03942 0.04374 Eigenvalues --- 0.05458 0.05541 0.05581 0.05685 0.05721 Eigenvalues --- 0.06687 0.07070 0.07129 0.07232 0.09906 Eigenvalues --- 0.13340 0.15469 0.15750 0.15860 0.15982 Eigenvalues --- 0.15995 0.16006 0.16014 0.16021 0.16069 Eigenvalues --- 0.16118 0.16302 0.16627 0.17150 0.21735 Eigenvalues --- 0.23067 0.26444 0.29125 0.29693 0.31375 Eigenvalues --- 0.32910 0.32926 0.33048 0.33625 0.33675 Eigenvalues --- 0.34065 0.34096 0.34124 0.34237 0.34353 Eigenvalues --- 0.34425 0.34963 0.35426 0.36184 0.37582 Eigenvalues --- 0.44966 0.56854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.44757070D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09001 0.16070 -0.42607 0.16029 0.01507 Iteration 1 RMS(Cart)= 0.00046019 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 0.00000 0.00001 -0.00001 0.00001 2.06120 R2 2.05977 0.00001 0.00001 0.00001 0.00002 2.05979 R3 2.05831 0.00000 0.00001 0.00000 0.00001 2.05833 R4 2.87977 0.00000 0.00003 -0.00002 0.00001 2.87979 R5 2.89905 -0.00001 0.00002 -0.00002 0.00000 2.89906 R6 2.87764 0.00000 0.00003 -0.00001 0.00001 2.87765 R7 2.71862 0.00001 -0.00003 0.00002 -0.00002 2.71860 R8 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 R9 2.08056 0.00000 0.00002 -0.00001 0.00001 2.08057 R10 2.80827 0.00000 -0.00001 0.00000 0.00000 2.80827 R11 2.04307 0.00000 0.00001 0.00000 0.00001 2.04308 R12 2.80366 0.00000 0.00002 -0.00001 0.00001 2.80367 R13 2.06769 0.00001 0.00000 0.00001 0.00001 2.06771 R14 2.07765 0.00000 0.00001 0.00000 0.00001 2.07766 R15 2.05838 0.00001 0.00001 0.00000 0.00001 2.05839 R16 2.06074 0.00000 0.00001 0.00000 0.00001 2.06075 R17 2.05725 0.00001 0.00001 0.00000 0.00001 2.05726 R18 2.05611 0.00000 0.00001 0.00000 0.00001 2.05612 R19 2.69157 0.00000 0.00005 -0.00003 0.00002 2.69159 R20 1.81743 0.00002 0.00002 0.00000 0.00003 1.81746 A1 1.89157 0.00000 0.00002 0.00001 0.00002 1.89159 A2 1.90303 0.00000 -0.00001 0.00002 0.00001 1.90304 A3 1.92957 0.00000 0.00003 0.00000 0.00003 1.92960 A4 1.88201 0.00000 0.00000 -0.00003 -0.00003 1.88198 A5 1.92330 0.00000 0.00002 0.00000 0.00002 1.92332 A6 1.93319 0.00000 -0.00005 -0.00001 -0.00006 1.93313 A7 1.92340 0.00000 -0.00001 0.00000 -0.00001 1.92339 A8 1.94239 0.00000 0.00001 -0.00003 -0.00002 1.94237 A9 1.92369 0.00000 0.00004 0.00001 0.00004 1.92373 A10 1.94911 0.00000 -0.00003 -0.00001 -0.00004 1.94908 A11 1.78865 0.00000 -0.00004 0.00003 0.00000 1.78864 A12 1.93116 0.00000 0.00003 0.00000 0.00004 1.93119 A13 1.87518 0.00000 0.00000 0.00002 0.00001 1.87520 A14 1.87813 0.00000 -0.00004 -0.00001 -0.00005 1.87808 A15 2.02095 -0.00001 -0.00001 -0.00003 -0.00004 2.02090 A16 1.83988 0.00000 0.00001 0.00002 0.00003 1.83991 A17 1.91742 0.00000 0.00003 0.00000 0.00003 1.91745 A18 1.92301 0.00001 0.00001 0.00001 0.00003 1.92303 A19 2.06782 0.00000 -0.00001 -0.00002 -0.00003 2.06779 A20 2.09850 0.00001 0.00001 0.00002 0.00003 2.09853 A21 2.08574 0.00000 -0.00002 0.00001 -0.00001 2.08573 A22 1.94529 0.00000 -0.00001 0.00000 0.00000 1.94529 A23 1.95054 0.00000 0.00000 0.00002 0.00002 1.95056 A24 1.95271 0.00000 0.00000 -0.00001 -0.00002 1.95270 A25 1.85271 0.00000 0.00001 -0.00001 0.00000 1.85271 A26 1.88909 0.00000 0.00000 -0.00001 0.00000 1.88909 A27 1.86862 0.00000 -0.00001 0.00001 0.00000 1.86862 A28 1.91550 0.00000 -0.00002 0.00000 -0.00001 1.91549 A29 1.93041 0.00000 0.00000 -0.00002 -0.00002 1.93039 A30 1.93083 0.00000 0.00005 -0.00001 0.00004 1.93087 A31 1.89241 0.00000 -0.00001 0.00001 0.00000 1.89241 A32 1.89416 0.00000 -0.00001 0.00003 0.00002 1.89419 A33 1.89970 0.00000 -0.00001 -0.00001 -0.00002 1.89968 A34 1.91853 0.00001 0.00000 0.00001 0.00001 1.91853 A35 1.76866 0.00000 -0.00004 0.00001 -0.00003 1.76863 D1 0.99429 0.00000 -0.00035 -0.00002 -0.00037 0.99392 D2 -3.11669 0.00000 -0.00039 -0.00005 -0.00044 -3.11713 D3 -0.96733 0.00000 -0.00032 -0.00006 -0.00038 -0.96771 D4 -1.09636 0.00000 -0.00040 -0.00003 -0.00043 -1.09679 D5 1.07584 0.00000 -0.00044 -0.00006 -0.00051 1.07533 D6 -3.05798 0.00000 -0.00037 -0.00007 -0.00045 -3.05843 D7 3.10576 0.00000 -0.00038 0.00001 -0.00037 3.10538 D8 -1.00523 0.00000 -0.00042 -0.00003 -0.00045 -1.00567 D9 1.14413 0.00000 -0.00035 -0.00004 -0.00039 1.14375 D10 1.00430 0.00000 -0.00015 -0.00012 -0.00027 1.00403 D11 -0.96938 0.00000 -0.00014 -0.00014 -0.00028 -0.96966 D12 -3.12896 0.00000 -0.00012 -0.00013 -0.00025 -3.12920 D13 -1.16403 0.00000 -0.00013 -0.00007 -0.00021 -1.16424 D14 -3.13770 0.00000 -0.00012 -0.00010 -0.00022 -3.13793 D15 0.98590 0.00000 -0.00010 -0.00008 -0.00018 0.98572 D16 3.05156 0.00000 -0.00013 -0.00009 -0.00023 3.05133 D17 1.07789 0.00000 -0.00012 -0.00012 -0.00024 1.07765 D18 -1.08169 0.00000 -0.00010 -0.00010 -0.00021 -1.08190 D19 -1.08637 0.00000 -0.00049 -0.00011 -0.00060 -1.08697 D20 3.10957 0.00000 -0.00047 -0.00011 -0.00058 3.10900 D21 1.00331 0.00000 -0.00049 -0.00007 -0.00056 1.00275 D22 1.07126 0.00000 -0.00052 -0.00014 -0.00066 1.07060 D23 -1.01598 0.00000 -0.00050 -0.00014 -0.00063 -1.01662 D24 -3.12225 0.00000 -0.00051 -0.00010 -0.00062 -3.12286 D25 3.05173 0.00000 -0.00057 -0.00010 -0.00067 3.05106 D26 0.96449 0.00000 -0.00054 -0.00010 -0.00064 0.96385 D27 -1.14178 0.00000 -0.00056 -0.00006 -0.00062 -1.14240 D28 -1.13380 0.00000 -0.00025 -0.00011 -0.00036 -1.13416 D29 3.10233 0.00000 -0.00024 -0.00013 -0.00037 3.10197 D30 1.02211 0.00000 -0.00020 -0.00014 -0.00034 1.02177 D31 0.56409 0.00000 0.00038 0.00024 0.00061 0.56470 D32 -2.84420 0.00000 0.00030 0.00030 0.00060 -2.84360 D33 2.69168 0.00000 0.00039 0.00024 0.00062 2.69230 D34 -0.71661 0.00000 0.00031 0.00030 0.00061 -0.71600 D35 -1.57189 0.00001 0.00043 0.00026 0.00069 -1.57120 D36 1.30301 0.00001 0.00035 0.00033 0.00068 1.30369 D37 0.84558 0.00000 -0.00017 0.00034 0.00017 0.84575 D38 -1.22440 0.00000 -0.00018 0.00034 0.00015 -1.22424 D39 2.96348 0.00000 -0.00017 0.00032 0.00015 2.96364 D40 -2.56543 0.00000 -0.00025 0.00040 0.00015 -2.56528 D41 1.64777 0.00000 -0.00026 0.00040 0.00014 1.64791 D42 -0.44753 0.00000 -0.00025 0.00038 0.00014 -0.44739 D43 1.87552 0.00000 0.00018 -0.00006 0.00012 1.87564 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001819 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.227354D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401121 1.404050 -1.663213 2 6 0 -1.447033 1.437742 -0.573962 3 1 0 -1.119363 2.424397 -0.246501 4 1 0 -2.481226 1.307832 -0.257784 5 6 0 -0.557201 0.359590 0.032757 6 6 0 0.885835 0.523656 -0.461445 7 1 0 1.213792 1.532131 -0.187970 8 1 0 0.864313 0.511251 -1.562154 9 6 0 1.860078 -0.478428 0.043621 10 1 0 1.511472 -1.482817 0.239997 11 6 0 3.317394 -0.215581 -0.047638 12 1 0 3.568211 0.782274 0.324671 13 1 0 3.673951 -0.252792 -1.086999 14 1 0 3.897576 -0.945361 0.515638 15 6 0 -0.635393 0.369350 1.553506 16 1 0 -0.271625 1.323960 1.935062 17 1 0 -0.021699 -0.425591 1.973764 18 1 0 -1.662578 0.233114 1.885447 19 8 0 -0.918287 -0.932944 -0.485515 20 8 0 -2.237011 -1.272282 -0.067746 21 1 0 -2.726857 -1.173787 -0.889527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090738 0.000000 3 H 1.768493 1.089993 0.000000 4 H 1.775138 1.089220 1.761112 0.000000 5 C 2.163195 1.523917 2.158110 2.164590 0.000000 6 C 2.729379 2.508085 2.771252 3.463165 1.534114 7 H 3.005081 2.690332 2.498635 3.702478 2.135412 8 H 2.437107 2.679035 3.053857 3.678118 2.141832 9 C 4.134298 3.871705 4.169848 4.704093 2.558443 10 H 4.520996 4.236148 4.735430 4.896647 2.777917 11 C 5.243821 5.070529 5.166608 5.999079 3.917878 12 H 5.388186 5.137106 4.999615 6.100095 4.157270 13 H 5.369683 5.417157 5.554245 6.403854 4.419447 14 H 6.192197 5.952416 6.091453 6.809124 4.667023 15 C 3.464711 2.515222 2.774431 2.751113 1.522789 16 H 3.772235 2.773037 2.586279 3.113065 2.151820 17 H 4.298603 3.463308 3.775827 3.746177 2.161199 18 H 3.745989 2.747050 3.105157 2.533504 2.161091 19 O 2.661135 2.430545 3.371839 2.741481 1.438622 20 O 3.225985 2.867848 3.866073 2.598604 2.344114 21 H 3.000235 2.925341 3.993050 2.572522 2.812341 6 7 8 9 10 6 C 0.000000 7 H 1.095156 0.000000 8 H 1.100990 1.747201 0.000000 9 C 1.486073 2.124539 2.132962 0.000000 10 H 2.215711 3.059686 2.764575 1.081151 0.000000 11 C 2.574914 2.738491 2.973154 1.483640 2.224854 12 H 2.807134 2.523564 3.308266 2.141512 3.060716 13 H 2.961044 3.169635 2.950186 2.149267 2.819609 14 H 3.490456 3.719641 3.954696 2.142947 2.461367 15 C 2.529421 2.793614 3.460721 3.037409 3.124878 16 H 2.779109 2.599435 3.765817 3.371989 3.732383 17 H 2.766754 3.167366 3.763696 2.696169 2.544463 18 H 3.476597 3.776242 4.283514 4.038282 3.965668 19 O 2.318862 3.272749 2.534269 2.864592 2.594699 20 O 3.623887 4.448283 3.877172 4.174775 3.766983 21 H 4.014488 4.831448 4.023467 4.732258 4.397131 11 12 13 14 15 11 C 0.000000 12 H 1.094183 0.000000 13 H 1.099449 1.753669 0.000000 14 H 1.089252 1.769088 1.760143 0.000000 15 C 4.304687 4.398957 5.092128 4.832540 0.000000 16 H 4.379766 4.198943 5.214075 4.954475 1.090501 17 H 3.908928 4.131089 4.801662 4.213906 1.088655 18 H 5.360809 5.486233 6.127813 5.846409 1.088051 19 O 4.318257 4.871041 4.681137 4.918841 2.435899 20 O 5.654064 6.170559 6.084218 6.170929 2.808665 21 H 6.177371 6.702860 6.469743 6.775676 3.567059 16 17 18 19 20 16 H 0.000000 17 H 1.767736 0.000000 18 H 1.768378 1.770361 0.000000 19 O 3.372089 2.666333 2.745017 0.000000 20 O 3.822886 3.129258 2.532026 1.424329 0.000000 21 H 4.499468 4.009503 3.288243 1.868731 0.961756 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409250 1.424398 -1.646435 2 6 0 -1.450614 1.451698 -0.556824 3 1 0 -1.118850 2.435462 -0.224822 4 1 0 -2.483865 1.322764 -0.237184 5 6 0 -0.561326 0.367471 0.039785 6 6 0 0.880130 0.530491 -0.459348 7 1 0 1.212020 1.536399 -0.181202 8 1 0 0.854073 0.524735 -1.560014 9 6 0 1.853624 -0.477294 0.035718 10 1 0 1.503017 -1.481871 0.227520 11 6 0 3.311284 -0.217945 -0.059952 12 1 0 3.566410 0.776964 0.317280 13 1 0 3.663482 -0.249923 -1.100971 14 1 0 3.891721 -0.952690 0.496568 15 6 0 -0.633272 0.368345 1.560874 16 1 0 -0.265279 1.319643 1.946630 17 1 0 -0.020090 -0.430795 1.973852 18 1 0 -1.659469 0.232973 1.896209 19 8 0 -0.928142 -0.920932 -0.484712 20 8 0 -2.246090 -1.259108 -0.063567 21 1 0 -2.739015 -1.154339 -0.882728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3293543 1.1623049 1.0758699 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2559826341 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2432105958 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000020 0.000018 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551860 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000660 0.000001131 -0.000000050 2 6 0.000001465 -0.000006786 -0.000001804 3 1 0.000000154 0.000002237 0.000002012 4 1 -0.000001039 0.000001615 0.000002207 5 6 0.000010862 0.000010566 0.000006209 6 6 -0.000004752 0.000005094 -0.000004159 7 1 0.000001804 -0.000001358 -0.000000018 8 1 -0.000003383 -0.000001799 0.000001130 9 6 0.000005323 0.000001250 0.000001184 10 1 -0.000001114 -0.000000086 -0.000002135 11 6 -0.000006169 -0.000002137 0.000001473 12 1 0.000000851 0.000000513 0.000002102 13 1 0.000001250 0.000002485 -0.000000388 14 1 -0.000000327 -0.000002385 -0.000000409 15 6 -0.000001898 0.000003036 0.000000459 16 1 0.000000324 -0.000001283 -0.000000979 17 1 0.000001124 -0.000002968 0.000000044 18 1 -0.000000239 -0.000002554 -0.000002172 19 8 -0.000005093 -0.000007349 -0.000001307 20 8 0.000003345 -0.000000536 0.000001433 21 1 -0.000003151 0.000001316 -0.000004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010862 RMS 0.000003320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009041 RMS 0.000002020 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.87D-08 DEPred=-1.23D-08 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.92D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00078 0.00125 0.00335 0.00453 0.00606 Eigenvalues --- 0.00794 0.00942 0.01169 0.03951 0.04574 Eigenvalues --- 0.05442 0.05547 0.05575 0.05637 0.05686 Eigenvalues --- 0.06724 0.07069 0.07190 0.07386 0.09921 Eigenvalues --- 0.13304 0.15464 0.15847 0.15882 0.15970 Eigenvalues --- 0.15988 0.15997 0.16008 0.16026 0.16065 Eigenvalues --- 0.16123 0.16358 0.16611 0.17253 0.21455 Eigenvalues --- 0.22798 0.26473 0.29109 0.29918 0.31357 Eigenvalues --- 0.32874 0.32927 0.33063 0.33607 0.33680 Eigenvalues --- 0.34059 0.34091 0.34105 0.34268 0.34346 Eigenvalues --- 0.34474 0.34851 0.35309 0.36392 0.37252 Eigenvalues --- 0.44996 0.54293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.16810950D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.54882 -0.47019 -0.17533 0.13444 -0.03774 Iteration 1 RMS(Cart)= 0.00042163 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R2 2.05979 0.00000 0.00001 0.00000 0.00001 2.05980 R3 2.05833 0.00000 0.00001 0.00000 0.00001 2.05834 R4 2.87979 0.00000 0.00000 0.00000 0.00000 2.87979 R5 2.89906 -0.00001 0.00001 -0.00001 -0.00001 2.89905 R6 2.87765 0.00000 0.00000 0.00000 0.00001 2.87766 R7 2.71860 0.00001 -0.00001 0.00001 0.00000 2.71860 R8 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 R9 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 R10 2.80827 0.00000 0.00000 0.00000 0.00000 2.80827 R11 2.04308 0.00000 0.00001 0.00000 0.00000 2.04308 R12 2.80367 0.00000 0.00000 -0.00001 -0.00001 2.80367 R13 2.06771 0.00000 0.00001 0.00001 0.00001 2.06772 R14 2.07766 0.00000 0.00001 0.00000 0.00001 2.07766 R15 2.05839 0.00000 0.00001 0.00000 0.00001 2.05839 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.05726 0.00000 0.00001 0.00000 0.00001 2.05727 R18 2.05612 0.00000 0.00001 0.00000 0.00000 2.05612 R19 2.69159 0.00000 0.00001 0.00000 0.00001 2.69160 R20 1.81746 0.00001 0.00002 0.00000 0.00002 1.81747 A1 1.89159 0.00000 0.00001 0.00000 0.00001 1.89160 A2 1.90304 0.00000 0.00001 0.00000 0.00001 1.90305 A3 1.92960 0.00000 0.00002 0.00001 0.00003 1.92963 A4 1.88198 0.00000 -0.00002 -0.00001 -0.00003 1.88195 A5 1.92332 0.00000 0.00001 0.00000 0.00001 1.92333 A6 1.93313 0.00000 -0.00002 0.00000 -0.00002 1.93311 A7 1.92339 0.00000 0.00000 0.00001 0.00001 1.92339 A8 1.94237 0.00000 -0.00002 0.00002 0.00000 1.94236 A9 1.92373 0.00000 0.00000 -0.00002 -0.00001 1.92372 A10 1.94908 0.00000 -0.00001 0.00001 0.00000 1.94908 A11 1.78864 0.00000 0.00001 -0.00002 -0.00001 1.78863 A12 1.93119 0.00000 0.00002 0.00000 0.00002 1.93121 A13 1.87520 0.00000 0.00001 0.00000 0.00001 1.87521 A14 1.87808 0.00000 -0.00003 0.00000 -0.00003 1.87805 A15 2.02090 -0.00001 -0.00003 -0.00002 -0.00004 2.02086 A16 1.83991 0.00000 0.00002 0.00001 0.00003 1.83994 A17 1.91745 0.00000 0.00001 0.00000 0.00002 1.91747 A18 1.92303 0.00000 0.00002 0.00000 0.00002 1.92305 A19 2.06779 0.00000 -0.00003 -0.00001 -0.00003 2.06776 A20 2.09853 0.00000 0.00003 0.00001 0.00004 2.09858 A21 2.08573 0.00000 -0.00001 0.00002 0.00001 2.08574 A22 1.94529 0.00000 0.00000 0.00000 0.00000 1.94528 A23 1.95056 0.00000 0.00001 0.00001 0.00002 1.95059 A24 1.95270 0.00000 -0.00001 0.00000 -0.00001 1.95269 A25 1.85271 0.00000 0.00000 -0.00001 -0.00001 1.85270 A26 1.88909 0.00000 0.00000 0.00000 -0.00001 1.88908 A27 1.86862 0.00000 -0.00001 0.00002 0.00001 1.86863 A28 1.91549 0.00000 -0.00001 -0.00001 -0.00001 1.91547 A29 1.93039 0.00000 -0.00002 0.00001 -0.00001 1.93037 A30 1.93087 0.00000 0.00002 -0.00001 0.00001 1.93088 A31 1.89241 0.00000 0.00000 0.00000 0.00000 1.89241 A32 1.89419 0.00000 0.00002 0.00001 0.00003 1.89421 A33 1.89968 0.00000 -0.00001 0.00000 -0.00002 1.89966 A34 1.91853 0.00000 0.00000 0.00001 0.00000 1.91853 A35 1.76863 0.00000 -0.00001 0.00001 0.00000 1.76862 D1 0.99392 0.00000 -0.00019 -0.00002 -0.00021 0.99371 D2 -3.11713 0.00000 -0.00022 0.00000 -0.00021 -3.11734 D3 -0.96771 0.00000 -0.00021 0.00000 -0.00020 -0.96791 D4 -1.09679 0.00000 -0.00022 -0.00002 -0.00025 -1.09704 D5 1.07533 0.00000 -0.00025 0.00000 -0.00025 1.07509 D6 -3.05843 0.00000 -0.00024 0.00000 -0.00024 -3.05867 D7 3.10538 0.00000 -0.00019 -0.00001 -0.00020 3.10519 D8 -1.00567 0.00000 -0.00021 0.00001 -0.00020 -1.00587 D9 1.14375 0.00000 -0.00020 0.00001 -0.00019 1.14356 D10 1.00403 0.00000 -0.00014 0.00008 -0.00007 1.00396 D11 -0.96966 0.00000 -0.00016 0.00006 -0.00010 -0.96976 D12 -3.12920 0.00000 -0.00014 0.00007 -0.00007 -3.12927 D13 -1.16424 0.00000 -0.00011 0.00004 -0.00007 -1.16431 D14 -3.13793 0.00000 -0.00012 0.00002 -0.00010 -3.13802 D15 0.98572 0.00000 -0.00010 0.00003 -0.00007 0.98565 D16 3.05133 0.00000 -0.00013 0.00005 -0.00008 3.05125 D17 1.07765 0.00000 -0.00015 0.00003 -0.00011 1.07753 D18 -1.08190 0.00000 -0.00013 0.00004 -0.00008 -1.08198 D19 -1.08697 0.00000 -0.00032 0.00000 -0.00032 -1.08730 D20 3.10900 0.00000 -0.00031 0.00000 -0.00031 3.10869 D21 1.00275 0.00000 -0.00029 0.00000 -0.00029 1.00246 D22 1.07060 0.00000 -0.00034 0.00003 -0.00031 1.07029 D23 -1.01662 0.00000 -0.00033 0.00003 -0.00030 -1.01692 D24 -3.12286 0.00000 -0.00031 0.00003 -0.00028 -3.12315 D25 3.05106 0.00000 -0.00032 0.00001 -0.00031 3.05075 D26 0.96385 0.00000 -0.00031 0.00001 -0.00030 0.96355 D27 -1.14240 0.00000 -0.00029 0.00001 -0.00028 -1.14268 D28 -1.13416 0.00000 -0.00014 0.00008 -0.00007 -1.13422 D29 3.10197 0.00000 -0.00015 0.00009 -0.00007 3.10190 D30 1.02177 0.00000 -0.00016 0.00009 -0.00007 1.02171 D31 0.56470 0.00000 0.00042 0.00019 0.00061 0.56532 D32 -2.84360 0.00000 0.00040 0.00029 0.00069 -2.84291 D33 2.69230 0.00000 0.00043 0.00018 0.00061 2.69291 D34 -0.71600 0.00000 0.00040 0.00028 0.00068 -0.71531 D35 -1.57120 0.00000 0.00047 0.00020 0.00067 -1.57053 D36 1.30369 0.00000 0.00044 0.00030 0.00074 1.30443 D37 0.84575 0.00000 -0.00001 0.00039 0.00038 0.84613 D38 -1.22424 0.00000 -0.00002 0.00041 0.00038 -1.22386 D39 2.96364 0.00000 -0.00001 0.00038 0.00037 2.96400 D40 -2.56528 0.00000 -0.00003 0.00048 0.00045 -2.56483 D41 1.64791 0.00000 -0.00005 0.00050 0.00045 1.64836 D42 -0.44739 0.00000 -0.00004 0.00047 0.00043 -0.44696 D43 1.87564 0.00000 0.00011 -0.00007 0.00003 1.87567 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002092 0.001800 NO RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-6.297671D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401168 1.404133 -1.663242 2 6 0 -1.447066 1.437726 -0.573986 3 1 0 -1.119464 2.424377 -0.246428 4 1 0 -2.481251 1.307736 -0.257791 5 6 0 -0.557188 0.359568 0.032659 6 6 0 0.885782 0.523534 -0.461760 7 1 0 1.213814 1.532028 -0.188459 8 1 0 0.864082 0.510963 -1.562466 9 6 0 1.860020 -0.478545 0.043329 10 1 0 1.511467 -1.483032 0.239315 11 6 0 3.317331 -0.215473 -0.047306 12 1 0 3.567922 0.782156 0.325778 13 1 0 3.674231 -0.251913 -1.086580 14 1 0 3.897412 -0.945579 0.515656 15 6 0 -0.635158 0.369417 1.553422 16 1 0 -0.270986 1.323915 1.934874 17 1 0 -0.021674 -0.425730 1.973613 18 1 0 -1.662337 0.233536 1.885532 19 8 0 -0.918411 -0.932970 -0.485511 20 8 0 -2.237060 -1.272271 -0.067469 21 1 0 -2.727068 -1.173813 -0.889170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090740 0.000000 3 H 1.768506 1.089999 0.000000 4 H 1.775152 1.089227 1.761101 0.000000 5 C 2.163215 1.523918 2.158119 2.164580 0.000000 6 C 2.729314 2.508091 2.771386 3.463161 1.534111 7 H 3.004908 2.690318 2.498766 3.702515 2.135416 8 H 2.437061 2.679064 3.054105 3.678081 2.141810 9 C 4.134272 3.871691 4.169920 4.704052 2.558406 10 H 4.520938 4.236177 4.735566 4.896662 2.777987 11 C 5.243911 5.070497 5.166585 5.999002 3.917775 12 H 5.388406 5.137067 4.999590 6.099941 4.157046 13 H 5.369795 5.417132 5.554088 6.403855 4.419446 14 H 6.192229 5.952387 6.091504 6.809038 4.666921 15 C 3.464727 2.515222 2.774323 2.751181 1.522792 16 H 3.772291 2.773174 2.586312 3.113409 2.151813 17 H 4.298618 3.463303 3.775822 3.746143 2.161197 18 H 3.745972 2.746934 3.104795 2.533449 2.161106 19 O 2.661232 2.430535 3.371848 2.741367 1.438623 20 O 3.226197 2.867879 3.866038 2.598517 2.344120 21 H 3.000500 2.925385 3.993053 2.572383 2.812367 6 7 8 9 10 6 C 0.000000 7 H 1.095153 0.000000 8 H 1.100991 1.747221 0.000000 9 C 1.486074 2.124550 2.132978 0.000000 10 H 2.215693 3.059767 2.764333 1.081154 0.000000 11 C 2.574944 2.738333 2.973524 1.483636 2.224860 12 H 2.807308 2.523603 3.309042 2.141512 3.060647 13 H 2.960940 3.169025 2.950489 2.149283 2.819787 14 H 3.490495 3.719679 3.954895 2.142938 2.461291 15 C 2.529420 2.793655 3.460709 3.037323 3.125130 16 H 2.778952 2.599323 3.765720 3.371645 3.732426 17 H 2.766879 3.167617 3.763749 2.696211 2.544837 18 H 3.476606 3.776210 4.283509 4.038288 3.966064 19 O 2.318853 3.272742 2.534178 2.864586 2.594657 20 O 3.623882 4.448288 3.877115 4.174727 3.766961 21 H 4.014517 4.831472 4.023451 4.732265 4.397076 11 12 13 14 15 11 C 0.000000 12 H 1.094190 0.000000 13 H 1.099452 1.753669 0.000000 14 H 1.089255 1.769092 1.760154 0.000000 15 C 4.304253 4.398107 5.091806 4.832221 0.000000 16 H 4.378900 4.197607 5.213171 4.953819 1.090501 17 H 3.908615 4.130320 4.801531 4.213682 1.088661 18 H 5.360463 5.485383 6.127647 5.846168 1.088053 19 O 4.318372 4.871040 4.681611 4.918806 2.435918 20 O 5.654069 6.170343 6.084659 6.170779 2.808651 21 H 6.177533 6.702896 6.470355 6.775645 3.567058 16 17 18 19 20 16 H 0.000000 17 H 1.767743 0.000000 18 H 1.768395 1.770357 0.000000 19 O 3.372085 2.666219 2.745179 0.000000 20 O 3.822958 3.128991 2.532188 1.424331 0.000000 21 H 4.499579 4.009278 3.288351 1.868739 0.961766 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409299 1.424792 -1.646182 2 6 0 -1.450618 1.451812 -0.556560 3 1 0 -1.118893 2.435511 -0.224308 4 1 0 -2.483855 1.322767 -0.236897 5 6 0 -0.561290 0.367464 0.039770 6 6 0 0.880088 0.530440 -0.459593 7 1 0 1.212082 1.536314 -0.181463 8 1 0 0.853822 0.524701 -1.560256 9 6 0 1.853571 -0.477442 0.035302 10 1 0 1.503000 -1.482139 0.226557 11 6 0 3.311232 -0.217885 -0.059739 12 1 0 3.566165 0.776726 0.318424 13 1 0 3.663746 -0.248928 -1.100683 14 1 0 3.891567 -0.953057 0.496327 15 6 0 -0.632971 0.368176 1.560874 16 1 0 -0.264545 1.319289 1.946671 17 1 0 -0.020004 -0.431250 1.973636 18 1 0 -1.659153 0.233121 1.896387 19 8 0 -0.928282 -0.920850 -0.484828 20 8 0 -2.246149 -1.259034 -0.063430 21 1 0 -2.739256 -1.154156 -0.882478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3294154 1.1623225 1.0758852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2567138138 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2439416961 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000023 0.000012 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551877 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000578 0.000000344 0.000001912 2 6 -0.000001917 -0.000002467 0.000003002 3 1 0.000001250 -0.000000751 -0.000000396 4 1 0.000002086 0.000001643 -0.000000339 5 6 0.000003449 0.000012196 0.000004444 6 6 -0.000001658 0.000003080 -0.000003824 7 1 0.000001439 -0.000002262 -0.000000236 8 1 -0.000001401 -0.000001137 0.000002931 9 6 0.000004862 0.000000004 -0.000001621 10 1 -0.000000423 0.000001436 -0.000001543 11 6 -0.000001953 -0.000002024 0.000002661 12 1 0.000000246 -0.000001294 0.000000929 13 1 -0.000000420 0.000002120 0.000001473 14 1 -0.000000958 0.000000099 -0.000001879 15 6 0.000000022 -0.000003009 -0.000000871 16 1 -0.000001846 -0.000001419 0.000000153 17 1 0.000000701 0.000000541 -0.000001676 18 1 0.000000464 -0.000001153 -0.000002179 19 8 -0.000006391 -0.000007298 0.000000438 20 8 0.000000018 0.000000973 -0.000006784 21 1 0.000001851 0.000000377 0.000003404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012196 RMS 0.000002817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007749 RMS 0.000001632 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.68D-08 DEPred=-6.30D-09 R= 2.67D+00 Trust test= 2.67D+00 RLast= 2.25D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00076 0.00103 0.00325 0.00365 0.00489 Eigenvalues --- 0.00770 0.00948 0.01163 0.03964 0.04526 Eigenvalues --- 0.05410 0.05518 0.05574 0.05686 0.05807 Eigenvalues --- 0.06697 0.07066 0.07208 0.07376 0.09972 Eigenvalues --- 0.13295 0.15376 0.15703 0.15890 0.15979 Eigenvalues --- 0.15993 0.16008 0.16014 0.16059 0.16114 Eigenvalues --- 0.16250 0.16323 0.16732 0.17307 0.21223 Eigenvalues --- 0.23040 0.26428 0.29211 0.30444 0.31099 Eigenvalues --- 0.32773 0.32932 0.33095 0.33594 0.33687 Eigenvalues --- 0.34071 0.34096 0.34117 0.34271 0.34375 Eigenvalues --- 0.34495 0.35040 0.35556 0.36540 0.37272 Eigenvalues --- 0.44854 0.58236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.69386744D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.50157 -1.63078 -0.04974 0.19511 -0.01616 Iteration 1 RMS(Cart)= 0.00074856 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R2 2.05980 0.00000 0.00001 0.00000 0.00001 2.05981 R3 2.05834 0.00000 0.00001 0.00000 0.00001 2.05835 R4 2.87979 0.00000 0.00000 -0.00001 -0.00001 2.87977 R5 2.89905 0.00000 -0.00003 0.00003 0.00000 2.89905 R6 2.87766 0.00000 0.00000 -0.00001 -0.00001 2.87765 R7 2.71860 0.00001 0.00003 0.00000 0.00003 2.71864 R8 2.06954 0.00000 -0.00001 0.00000 -0.00001 2.06953 R9 2.08057 0.00000 0.00000 0.00000 -0.00001 2.08057 R10 2.80827 0.00000 0.00001 0.00000 0.00001 2.80828 R11 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R12 2.80367 0.00000 -0.00002 0.00000 -0.00001 2.80365 R13 2.06772 0.00000 0.00001 0.00000 0.00002 2.06774 R14 2.07766 0.00000 0.00001 0.00000 0.00000 2.07766 R15 2.05839 0.00000 0.00001 -0.00001 0.00000 2.05839 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.05727 0.00000 0.00002 -0.00001 0.00001 2.05728 R18 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R19 2.69160 0.00000 -0.00001 -0.00001 -0.00001 2.69158 R20 1.81747 0.00000 0.00002 -0.00001 0.00001 1.81749 A1 1.89160 0.00000 0.00001 0.00000 0.00000 1.89161 A2 1.90305 0.00000 0.00002 0.00000 0.00002 1.90307 A3 1.92963 0.00000 0.00003 -0.00002 0.00001 1.92964 A4 1.88195 0.00000 -0.00004 0.00001 -0.00003 1.88192 A5 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A6 1.93311 0.00000 -0.00002 0.00001 0.00000 1.93311 A7 1.92339 0.00000 0.00001 0.00000 0.00001 1.92341 A8 1.94236 0.00000 0.00001 -0.00001 -0.00001 1.94236 A9 1.92372 0.00000 -0.00001 0.00001 -0.00001 1.92371 A10 1.94908 0.00000 0.00000 0.00001 0.00001 1.94909 A11 1.78863 0.00000 -0.00001 0.00002 0.00001 1.78864 A12 1.93121 0.00000 0.00001 -0.00002 -0.00001 1.93119 A13 1.87521 0.00000 0.00002 0.00000 0.00002 1.87522 A14 1.87805 0.00000 -0.00003 -0.00001 -0.00003 1.87802 A15 2.02086 0.00000 -0.00007 0.00002 -0.00005 2.02081 A16 1.83994 0.00000 0.00005 0.00000 0.00005 1.83999 A17 1.91747 0.00000 0.00001 -0.00001 0.00000 1.91747 A18 1.92305 0.00000 0.00003 -0.00001 0.00002 1.92307 A19 2.06776 0.00000 -0.00005 0.00000 -0.00005 2.06771 A20 2.09858 0.00000 0.00006 0.00001 0.00006 2.09864 A21 2.08574 0.00000 0.00002 0.00002 0.00004 2.08578 A22 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A23 1.95059 0.00000 0.00004 0.00000 0.00003 1.95062 A24 1.95269 0.00000 -0.00002 0.00001 -0.00001 1.95268 A25 1.85270 0.00000 -0.00002 -0.00001 -0.00003 1.85267 A26 1.88908 0.00000 -0.00001 0.00000 -0.00001 1.88907 A27 1.86863 0.00000 0.00001 0.00001 0.00002 1.86866 A28 1.91547 0.00000 -0.00001 0.00001 0.00000 1.91547 A29 1.93037 0.00000 -0.00001 -0.00002 -0.00003 1.93034 A30 1.93088 0.00000 -0.00001 0.00000 0.00000 1.93088 A31 1.89241 0.00000 0.00001 0.00000 0.00001 1.89242 A32 1.89421 0.00000 0.00004 -0.00001 0.00003 1.89424 A33 1.89966 0.00000 -0.00001 0.00001 0.00000 1.89966 A34 1.91853 0.00000 0.00002 -0.00001 0.00001 1.91854 A35 1.76862 0.00000 0.00001 0.00000 0.00001 1.76863 D1 0.99371 0.00000 -0.00011 0.00008 -0.00003 0.99368 D2 -3.11734 0.00000 -0.00009 0.00008 -0.00002 -3.11736 D3 -0.96791 0.00000 -0.00009 0.00005 -0.00005 -0.96796 D4 -1.09704 0.00000 -0.00013 0.00009 -0.00004 -1.09708 D5 1.07509 0.00000 -0.00012 0.00009 -0.00003 1.07506 D6 -3.05867 0.00000 -0.00012 0.00006 -0.00006 -3.05872 D7 3.10519 0.00000 -0.00008 0.00007 0.00000 3.10518 D8 -1.00587 0.00000 -0.00006 0.00007 0.00001 -1.00586 D9 1.14356 0.00000 -0.00006 0.00004 -0.00002 1.14354 D10 1.00396 0.00000 0.00002 -0.00004 -0.00002 1.00394 D11 -0.96976 0.00000 -0.00004 -0.00004 -0.00007 -0.96983 D12 -3.12927 0.00000 0.00000 -0.00004 -0.00004 -3.12931 D13 -1.16431 0.00000 0.00000 -0.00003 -0.00003 -1.16433 D14 -3.13802 0.00000 -0.00005 -0.00003 -0.00008 -3.13810 D15 0.98565 0.00000 -0.00002 -0.00003 -0.00004 0.98560 D16 3.05125 0.00000 0.00000 -0.00002 -0.00002 3.05123 D17 1.07753 0.00000 -0.00005 -0.00002 -0.00007 1.07746 D18 -1.08198 0.00000 -0.00002 -0.00002 -0.00004 -1.08202 D19 -1.08730 0.00000 -0.00017 0.00010 -0.00007 -1.08736 D20 3.10869 0.00000 -0.00016 0.00010 -0.00006 3.10863 D21 1.00246 0.00000 -0.00013 0.00010 -0.00004 1.00242 D22 1.07029 0.00000 -0.00015 0.00010 -0.00005 1.07024 D23 -1.01692 0.00000 -0.00015 0.00010 -0.00005 -1.01696 D24 -3.12315 0.00000 -0.00012 0.00010 -0.00002 -3.12317 D25 3.05075 0.00000 -0.00016 0.00012 -0.00004 3.05071 D26 0.96355 0.00000 -0.00016 0.00012 -0.00003 0.96351 D27 -1.14268 0.00000 -0.00013 0.00011 -0.00001 -1.14269 D28 -1.13422 0.00000 -0.00001 -0.00008 -0.00009 -1.13431 D29 3.10190 0.00000 -0.00001 -0.00010 -0.00011 3.10180 D30 1.02171 0.00000 -0.00001 -0.00011 -0.00012 1.02159 D31 0.56532 0.00000 0.00075 0.00027 0.00102 0.56633 D32 -2.84291 0.00000 0.00086 0.00038 0.00124 -2.84167 D33 2.69291 0.00000 0.00074 0.00027 0.00101 2.69392 D34 -0.71531 0.00000 0.00085 0.00038 0.00123 -0.71409 D35 -1.57053 0.00000 0.00082 0.00027 0.00108 -1.56945 D36 1.30443 0.00000 0.00093 0.00038 0.00130 1.30574 D37 0.84613 0.00000 0.00049 0.00029 0.00078 0.84691 D38 -1.22386 0.00000 0.00049 0.00031 0.00080 -1.22306 D39 2.96400 0.00000 0.00046 0.00029 0.00075 2.96475 D40 -2.56483 0.00000 0.00059 0.00040 0.00099 -2.56384 D41 1.64836 0.00000 0.00059 0.00042 0.00101 1.64937 D42 -0.44696 0.00000 0.00057 0.00040 0.00096 -0.44600 D43 1.87567 0.00000 -0.00014 0.00011 -0.00002 1.87565 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004041 0.001800 NO RMS Displacement 0.000749 0.001200 YES Predicted change in Energy=-7.342134D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401449 1.404018 -1.663309 2 6 0 -1.447099 1.437698 -0.574045 3 1 0 -1.119364 2.424359 -0.246633 4 1 0 -2.481222 1.307819 -0.257587 5 6 0 -0.557166 0.359535 0.032492 6 6 0 0.885704 0.523321 -0.462283 7 1 0 1.213898 1.531812 -0.189192 8 1 0 0.863718 0.510559 -1.562978 9 6 0 1.859927 -0.478801 0.042764 10 1 0 1.511458 -1.483454 0.238046 11 6 0 3.317226 -0.215314 -0.046728 12 1 0 3.567421 0.781840 0.327917 13 1 0 3.674710 -0.250174 -1.085856 14 1 0 3.897145 -0.946100 0.515520 15 6 0 -0.634790 0.369541 1.553264 16 1 0 -0.270396 1.324025 1.934540 17 1 0 -0.021309 -0.425661 1.973366 18 1 0 -1.661912 0.233807 1.885616 19 8 0 -0.918645 -0.933040 -0.485456 20 8 0 -2.237169 -1.272232 -0.066952 21 1 0 -2.727455 -1.173793 -0.888498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090740 0.000000 3 H 1.768513 1.090004 0.000000 4 H 1.775167 1.089231 1.761090 0.000000 5 C 2.163215 1.523911 2.158119 2.164574 0.000000 6 C 2.729315 2.508096 2.771417 3.463167 1.534112 7 H 3.004895 2.690330 2.498810 3.702535 2.135426 8 H 2.437072 2.679077 3.054180 3.678083 2.141785 9 C 4.134280 3.871672 4.169925 4.704019 2.558369 10 H 4.520804 4.236234 4.735731 4.896769 2.778141 11 C 5.244185 5.070435 5.166350 5.998866 3.917607 12 H 5.389041 5.137033 4.999394 6.099636 4.156662 13 H 5.370027 5.416991 5.553429 6.403816 4.419413 14 H 6.192370 5.952360 6.091489 6.808921 4.666785 15 C 3.464715 2.515204 2.774296 2.751155 1.522785 16 H 3.772293 2.773184 2.586310 3.113428 2.151805 17 H 4.298595 3.463277 3.775810 3.746102 2.161173 18 H 3.745945 2.746895 3.104733 2.533395 2.161098 19 O 2.661254 2.430537 3.371862 2.741353 1.438641 20 O 3.226314 2.867939 3.866079 2.598571 2.344134 21 H 3.000622 2.925419 3.993075 2.572369 2.812379 6 7 8 9 10 6 C 0.000000 7 H 1.095146 0.000000 8 H 1.100988 1.747247 0.000000 9 C 1.486080 2.124553 2.132996 0.000000 10 H 2.215666 3.059886 2.763936 1.081154 0.000000 11 C 2.574990 2.738017 2.974157 1.483629 2.224876 12 H 2.807643 2.523674 3.310451 2.141510 3.060493 13 H 2.960691 3.167819 2.950938 2.149299 2.820169 14 H 3.490569 3.719742 3.955210 2.142924 2.461147 15 C 2.529423 2.793685 3.460691 3.037254 3.125664 16 H 2.778930 2.599334 3.765710 3.371539 3.732966 17 H 2.766880 3.167664 3.763709 2.696126 2.545512 18 H 3.476607 3.776233 4.283481 4.038226 3.966579 19 O 2.318879 3.272768 2.534137 2.864579 2.594574 20 O 3.623897 4.448311 3.877105 4.174658 3.766941 21 H 4.014570 4.831521 4.023493 4.732266 4.396973 11 12 13 14 15 11 C 0.000000 12 H 1.094199 0.000000 13 H 1.099453 1.753658 0.000000 14 H 1.089255 1.769092 1.760169 0.000000 15 C 4.303541 4.396595 5.091247 4.831797 0.000000 16 H 4.377901 4.195717 5.211981 4.953330 1.090501 17 H 3.907792 4.128504 4.801061 4.213128 1.088665 18 H 5.359803 5.483858 6.127269 5.845721 1.088054 19 O 4.318590 4.871055 4.682488 4.918735 2.435913 20 O 5.654095 6.169960 6.085481 6.170530 2.808583 21 H 6.177818 6.702957 6.471455 6.775576 3.566978 16 17 18 19 20 16 H 0.000000 17 H 1.767754 0.000000 18 H 1.768414 1.770361 0.000000 19 O 3.372084 2.666168 2.745171 0.000000 20 O 3.822920 3.128836 2.532113 1.424325 0.000000 21 H 4.499531 4.009139 3.288226 1.868742 0.961774 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409572 1.425265 -1.645734 2 6 0 -1.450601 1.452025 -0.556094 3 1 0 -1.118704 2.435620 -0.223687 4 1 0 -2.483766 1.323015 -0.236170 5 6 0 -0.561226 0.367457 0.039748 6 6 0 0.880036 0.530375 -0.459974 7 1 0 1.212229 1.536149 -0.181746 8 1 0 0.853442 0.524797 -1.560627 9 6 0 1.853494 -0.477735 0.034521 10 1 0 1.502983 -1.482645 0.224763 11 6 0 3.311153 -0.217781 -0.059345 12 1 0 3.565737 0.776219 0.320685 13 1 0 3.664216 -0.246924 -1.100159 14 1 0 3.891321 -0.953821 0.495747 15 6 0 -0.632505 0.367841 1.560864 16 1 0 -0.263816 1.318807 1.946773 17 1 0 -0.019548 -0.431789 1.973258 18 1 0 -1.658619 0.232853 1.896615 19 8 0 -0.928529 -0.920716 -0.485025 20 8 0 -2.246262 -1.258894 -0.063223 21 1 0 -2.739675 -1.153760 -0.882063 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3295390 1.1623487 1.0759026 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2580639249 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2452917638 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000036 0.000021 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551902 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000456 0.000000371 0.000002386 2 6 -0.000004637 0.000003305 0.000004163 3 1 0.000001826 -0.000003728 -0.000002159 4 1 0.000003506 0.000000453 -0.000003031 5 6 -0.000007048 0.000007083 0.000003377 6 6 0.000002873 -0.000001829 -0.000000990 7 1 -0.000000396 -0.000002465 -0.000000456 8 1 0.000000487 0.000000051 0.000002682 9 6 0.000000336 -0.000001124 -0.000004175 10 1 0.000000315 0.000001770 -0.000000633 11 6 0.000003850 -0.000000841 0.000003014 12 1 -0.000000593 -0.000002603 -0.000000209 13 1 -0.000001898 0.000001141 0.000002400 14 1 -0.000001287 0.000002224 -0.000002699 15 6 0.000003441 -0.000007853 0.000000989 16 1 -0.000003115 -0.000001694 0.000001357 17 1 0.000000170 0.000003065 -0.000001491 18 1 0.000002305 0.000000999 -0.000001359 19 8 0.000000915 -0.000000305 0.000000631 20 8 -0.000006358 0.000002317 -0.000013666 21 1 0.000005764 -0.000000338 0.000009870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013666 RMS 0.000003539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012230 RMS 0.000001999 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.57D-08 DEPred=-7.34D-09 R= 3.49D+00 Trust test= 3.49D+00 RLast= 3.58D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00069 0.00094 0.00214 0.00339 0.00480 Eigenvalues --- 0.00776 0.00947 0.01201 0.03962 0.04518 Eigenvalues --- 0.05427 0.05531 0.05576 0.05687 0.05928 Eigenvalues --- 0.06832 0.07067 0.07242 0.07485 0.09944 Eigenvalues --- 0.13336 0.15381 0.15669 0.15894 0.15982 Eigenvalues --- 0.16003 0.16008 0.16030 0.16062 0.16115 Eigenvalues --- 0.16187 0.16420 0.16755 0.17363 0.21592 Eigenvalues --- 0.23391 0.26481 0.29220 0.30449 0.31259 Eigenvalues --- 0.32856 0.32936 0.33078 0.33599 0.33690 Eigenvalues --- 0.34075 0.34103 0.34160 0.34268 0.34369 Eigenvalues --- 0.34500 0.34985 0.35335 0.36494 0.38560 Eigenvalues --- 0.45169 0.61952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.59325300D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.60080 -0.40753 -0.64784 0.40706 0.04751 Iteration 1 RMS(Cart)= 0.00049300 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R2 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R3 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05834 R4 2.87977 0.00000 -0.00001 0.00001 -0.00001 2.87977 R5 2.89905 0.00000 -0.00001 0.00001 0.00000 2.89906 R6 2.87765 0.00000 -0.00002 0.00000 -0.00001 2.87764 R7 2.71864 0.00000 0.00004 -0.00001 0.00003 2.71866 R8 2.06953 0.00000 -0.00001 0.00000 -0.00001 2.06952 R9 2.08057 0.00000 -0.00001 0.00000 -0.00001 2.08056 R10 2.80828 0.00000 0.00001 -0.00001 0.00000 2.80829 R11 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R12 2.80365 0.00000 -0.00002 0.00001 -0.00001 2.80365 R13 2.06774 0.00000 0.00001 0.00000 0.00001 2.06774 R14 2.07766 0.00000 0.00000 0.00000 -0.00001 2.07766 R15 2.05839 0.00000 0.00000 -0.00001 -0.00001 2.05838 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R18 2.05612 0.00000 0.00000 0.00000 -0.00001 2.05612 R19 2.69158 0.00000 -0.00002 0.00001 -0.00001 2.69157 R20 1.81749 -0.00001 0.00000 -0.00001 -0.00001 1.81748 A1 1.89161 0.00000 -0.00001 0.00000 -0.00001 1.89160 A2 1.90307 0.00000 0.00001 -0.00001 0.00000 1.90307 A3 1.92964 0.00000 -0.00001 -0.00001 -0.00001 1.92962 A4 1.88192 0.00000 -0.00001 0.00002 0.00001 1.88193 A5 1.92333 0.00000 -0.00001 0.00000 0.00000 1.92333 A6 1.93311 0.00000 0.00002 0.00000 0.00002 1.93313 A7 1.92341 0.00000 0.00001 -0.00001 0.00000 1.92340 A8 1.94236 0.00000 0.00001 0.00002 0.00003 1.94238 A9 1.92371 0.00000 -0.00002 0.00002 -0.00001 1.92370 A10 1.94909 0.00000 0.00002 -0.00003 0.00000 1.94908 A11 1.78864 0.00000 0.00001 -0.00002 -0.00001 1.78864 A12 1.93119 0.00000 -0.00003 0.00002 -0.00001 1.93119 A13 1.87522 0.00000 0.00001 -0.00001 0.00000 1.87523 A14 1.87802 0.00000 0.00000 -0.00001 -0.00001 1.87800 A15 2.02081 0.00000 -0.00002 0.00001 -0.00001 2.02080 A16 1.83999 0.00000 0.00003 0.00000 0.00003 1.84002 A17 1.91747 0.00000 -0.00001 0.00001 0.00000 1.91747 A18 1.92307 0.00000 0.00001 0.00000 0.00001 1.92308 A19 2.06771 0.00000 -0.00002 0.00001 -0.00001 2.06769 A20 2.09864 0.00000 0.00003 -0.00001 0.00003 2.09867 A21 2.08578 0.00000 0.00003 0.00001 0.00004 2.08581 A22 1.94528 0.00000 0.00000 0.00000 -0.00001 1.94527 A23 1.95062 0.00000 0.00002 -0.00001 0.00001 1.95063 A24 1.95268 0.00000 0.00000 0.00001 0.00001 1.95268 A25 1.85267 0.00000 -0.00002 0.00000 -0.00002 1.85265 A26 1.88907 0.00000 -0.00001 0.00000 -0.00001 1.88907 A27 1.86866 0.00000 0.00001 0.00001 0.00002 1.86868 A28 1.91547 0.00000 0.00000 0.00001 0.00001 1.91548 A29 1.93034 0.00000 -0.00001 0.00000 -0.00001 1.93034 A30 1.93088 0.00000 -0.00002 0.00000 -0.00002 1.93086 A31 1.89242 0.00000 0.00001 -0.00001 0.00000 1.89243 A32 1.89424 0.00000 0.00001 -0.00002 -0.00001 1.89423 A33 1.89966 0.00000 0.00001 0.00001 0.00002 1.89968 A34 1.91854 0.00000 0.00000 0.00000 0.00001 1.91855 A35 1.76863 0.00000 0.00002 -0.00001 0.00001 1.76864 D1 0.99368 0.00000 0.00016 0.00002 0.00017 0.99385 D2 -3.11736 0.00000 0.00020 -0.00002 0.00018 -3.11718 D3 -0.96796 0.00000 0.00015 0.00004 0.00019 -0.96777 D4 -1.09708 0.00000 0.00018 0.00002 0.00020 -1.09689 D5 1.07506 0.00000 0.00022 -0.00001 0.00021 1.07527 D6 -3.05872 0.00000 0.00017 0.00004 0.00022 -3.05851 D7 3.10518 0.00000 0.00018 -0.00001 0.00017 3.10536 D8 -1.00586 0.00000 0.00022 -0.00004 0.00019 -1.00567 D9 1.14354 0.00000 0.00018 0.00001 0.00019 1.14373 D10 1.00394 0.00000 0.00012 -0.00004 0.00008 1.00402 D11 -0.96983 0.00000 0.00009 -0.00003 0.00006 -0.96977 D12 -3.12931 0.00000 0.00010 -0.00003 0.00007 -3.12924 D13 -1.16433 0.00000 0.00009 -0.00004 0.00005 -1.16428 D14 -3.13810 0.00000 0.00006 -0.00003 0.00003 -3.13807 D15 0.98560 0.00000 0.00006 -0.00003 0.00004 0.98564 D16 3.05123 0.00000 0.00010 -0.00004 0.00006 3.05130 D17 1.07746 0.00000 0.00007 -0.00003 0.00004 1.07751 D18 -1.08202 0.00000 0.00008 -0.00003 0.00005 -1.08196 D19 -1.08736 0.00000 0.00024 0.00007 0.00031 -1.08706 D20 3.10863 0.00000 0.00023 0.00007 0.00030 3.10893 D21 1.00242 0.00000 0.00024 0.00005 0.00029 1.00271 D22 1.07024 0.00000 0.00028 0.00004 0.00032 1.07056 D23 -1.01696 0.00000 0.00027 0.00005 0.00031 -1.01665 D24 -3.12317 0.00000 0.00028 0.00003 0.00030 -3.12286 D25 3.05071 0.00000 0.00028 0.00002 0.00030 3.05101 D26 0.96351 0.00000 0.00028 0.00002 0.00029 0.96381 D27 -1.14269 0.00000 0.00029 0.00000 0.00029 -1.14241 D28 -1.13431 0.00000 0.00011 0.00004 0.00015 -1.13416 D29 3.10180 0.00000 0.00011 0.00006 0.00016 3.10196 D30 1.02159 0.00000 0.00009 0.00009 0.00018 1.02177 D31 0.56633 0.00000 0.00044 0.00014 0.00058 0.56691 D32 -2.84167 0.00000 0.00059 0.00020 0.00079 -2.84088 D33 2.69392 0.00000 0.00042 0.00015 0.00057 2.69449 D34 -0.71409 0.00000 0.00057 0.00021 0.00078 -0.71331 D35 -1.56945 0.00000 0.00045 0.00015 0.00060 -1.56885 D36 1.30574 0.00000 0.00060 0.00021 0.00081 1.30655 D37 0.84691 0.00000 0.00043 0.00009 0.00052 0.84743 D38 -1.22306 0.00000 0.00045 0.00010 0.00054 -1.22252 D39 2.96475 0.00000 0.00042 0.00009 0.00051 2.96526 D40 -2.56384 0.00000 0.00058 0.00015 0.00072 -2.56312 D41 1.64937 0.00000 0.00059 0.00016 0.00075 1.65012 D42 -0.44600 0.00000 0.00056 0.00015 0.00072 -0.44528 D43 1.87565 0.00000 -0.00011 -0.00008 -0.00019 1.87546 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.285961D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401761 1.403702 -1.663347 2 6 0 -1.447125 1.437634 -0.574080 3 1 0 -1.119167 2.424325 -0.246987 4 1 0 -2.481180 1.307963 -0.257329 5 6 0 -0.557158 0.359501 0.032450 6 6 0 0.885648 0.523164 -0.462556 7 1 0 1.213956 1.531637 -0.189558 8 1 0 0.863477 0.510335 -1.563242 9 6 0 1.859870 -0.479007 0.042399 10 1 0 1.511460 -1.483759 0.237264 11 6 0 3.317156 -0.215235 -0.046394 12 1 0 3.567096 0.781591 0.329301 13 1 0 3.674961 -0.249005 -1.085444 14 1 0 3.897007 -0.946478 0.515319 15 6 0 -0.634548 0.369644 1.553227 16 1 0 -0.270348 1.324259 1.934358 17 1 0 -0.020796 -0.425360 1.973308 18 1 0 -1.661588 0.233688 1.885732 19 8 0 -0.918772 -0.933120 -0.485325 20 8 0 -2.237326 -1.272131 -0.066786 21 1 0 -2.727632 -1.173585 -0.888301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090739 0.000000 3 H 1.768504 1.090003 0.000000 4 H 1.775161 1.089227 1.761093 0.000000 5 C 2.163201 1.523906 2.158110 2.164581 0.000000 6 C 2.729374 2.508091 2.771312 3.463171 1.534114 7 H 3.005062 2.690362 2.498731 3.702520 2.135424 8 H 2.437094 2.679031 3.053975 3.678090 2.141772 9 C 4.134295 3.871663 4.169862 4.704021 2.558363 10 H 4.520687 4.236277 4.735802 4.896888 2.778262 11 C 5.244394 5.070385 5.166090 5.998777 3.917506 12 H 5.389546 5.137012 4.999174 6.099413 4.156411 13 H 5.370150 5.416826 5.552780 6.403748 4.419366 14 H 6.192485 5.952354 6.091422 6.808873 4.666726 15 C 3.464714 2.515218 2.774409 2.751110 1.522779 16 H 3.772252 2.773071 2.586292 3.113123 2.151807 17 H 4.298581 3.463286 3.775823 3.746151 2.161163 18 H 3.745985 2.747027 3.105093 2.533477 2.161075 19 O 2.661156 2.430537 3.371855 2.741451 1.438654 20 O 3.226029 2.867855 3.866076 2.598588 2.344149 21 H 3.000174 2.925218 3.992919 2.572342 2.812311 6 7 8 9 10 6 C 0.000000 7 H 1.095140 0.000000 8 H 1.100984 1.747255 0.000000 9 C 1.486081 2.124547 2.132998 0.000000 10 H 2.215656 3.059951 2.763714 1.081151 0.000000 11 C 2.575006 2.737792 2.974529 1.483625 2.224894 12 H 2.807844 2.523697 3.311322 2.141505 3.060379 13 H 2.960490 3.166992 2.951157 2.149299 2.820445 14 H 3.490612 3.719767 3.955379 2.142921 2.461060 15 C 2.529416 2.793652 3.460672 3.037257 3.126054 16 H 2.779079 2.599458 3.765798 3.371811 3.733622 17 H 2.766726 3.167403 3.763596 2.695959 2.545951 18 H 3.476588 3.776275 4.283445 4.038128 3.966775 19 O 2.318882 3.272772 2.534143 2.864535 2.594488 20 O 3.623904 4.448318 3.877054 4.174683 3.767045 21 H 4.014475 4.831417 4.023332 4.732211 4.396932 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.099450 1.753644 0.000000 14 H 1.089250 1.769087 1.760175 0.000000 15 C 4.303119 4.395623 5.090891 4.831606 0.000000 16 H 4.377625 4.194838 5.211509 4.953459 1.090501 17 H 3.907080 4.127039 4.800592 4.212656 1.088665 18 H 5.359341 5.482865 6.126959 5.845408 1.088051 19 O 4.318693 4.871023 4.683006 4.918658 2.435914 20 O 5.654177 6.169762 6.086015 6.170489 2.808695 21 H 6.177921 6.702900 6.472010 6.775513 3.567018 16 17 18 19 20 16 H 0.000000 17 H 1.767756 0.000000 18 H 1.768406 1.770371 0.000000 19 O 3.372104 2.666282 2.745018 0.000000 20 O 3.822934 3.129219 2.532052 1.424320 0.000000 21 H 4.499431 4.009441 3.288180 1.868740 0.961769 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409902 1.425080 -1.645638 2 6 0 -1.450608 1.452024 -0.555992 3 1 0 -1.118472 2.435628 -0.223856 4 1 0 -2.483693 1.323208 -0.235748 5 6 0 -0.561188 0.367444 0.039748 6 6 0 0.879994 0.530261 -0.460244 7 1 0 1.212317 1.535998 -0.182060 8 1 0 0.853179 0.524684 -1.560887 9 6 0 1.853460 -0.477935 0.034065 10 1 0 1.503005 -1.482950 0.223838 11 6 0 3.311108 -0.217704 -0.059134 12 1 0 3.565460 0.775937 0.321998 13 1 0 3.664462 -0.245697 -1.099877 14 1 0 3.891218 -0.954236 0.495356 15 6 0 -0.632180 0.367872 1.560871 16 1 0 -0.263667 1.318944 1.946682 17 1 0 -0.018944 -0.431589 1.973175 18 1 0 -1.658202 0.232648 1.896798 19 8 0 -0.928651 -0.920742 -0.484919 20 8 0 -2.246402 -1.258754 -0.063057 21 1 0 -2.739861 -1.153460 -0.881843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3296713 1.1623497 1.0759119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2589680991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2461959287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000026 0.000012 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551911 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000285 0.000000555 0.000001174 2 6 -0.000003335 0.000004317 0.000003727 3 1 0.000001131 -0.000002687 -0.000000987 4 1 0.000001809 0.000000343 -0.000001938 5 6 -0.000007482 -0.000000727 -0.000000991 6 6 0.000005699 -0.000001942 0.000000183 7 1 -0.000000341 -0.000001198 0.000000062 8 1 0.000000964 0.000000739 0.000000730 9 6 -0.000001930 -0.000000843 -0.000002754 10 1 0.000000515 0.000000807 -0.000000363 11 6 0.000004422 -0.000000001 0.000001587 12 1 -0.000000686 -0.000001736 -0.000000067 13 1 -0.000001254 0.000000428 0.000001129 14 1 -0.000000581 0.000001282 -0.000001658 15 6 0.000001731 -0.000006526 -0.000000237 16 1 -0.000001966 -0.000001118 0.000001213 17 1 -0.000000302 0.000001654 -0.000001244 18 1 0.000000255 0.000000585 0.000000453 19 8 0.000002837 0.000004778 0.000001632 20 8 -0.000004195 0.000001581 -0.000006898 21 1 0.000002995 -0.000000291 0.000005248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006873 RMS 0.000001548 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.61D-09 DEPred=-3.29D-09 R= 2.62D+00 Trust test= 2.62D+00 RLast= 2.58D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00066 0.00095 0.00161 0.00337 0.00476 Eigenvalues --- 0.00792 0.00947 0.01191 0.03962 0.04531 Eigenvalues --- 0.05437 0.05543 0.05579 0.05686 0.05800 Eigenvalues --- 0.06920 0.07066 0.07233 0.07548 0.09928 Eigenvalues --- 0.13341 0.15428 0.15701 0.15896 0.15983 Eigenvalues --- 0.16004 0.16014 0.16018 0.16065 0.16113 Eigenvalues --- 0.16203 0.16439 0.16831 0.17273 0.21720 Eigenvalues --- 0.23258 0.26491 0.29235 0.30396 0.31612 Eigenvalues --- 0.32926 0.32981 0.33040 0.33607 0.33681 Eigenvalues --- 0.34077 0.34105 0.34142 0.34260 0.34373 Eigenvalues --- 0.34505 0.34821 0.35308 0.36505 0.39827 Eigenvalues --- 0.45933 0.57266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.91728555D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27694 -0.11027 -0.63107 0.47357 -0.00918 Iteration 1 RMS(Cart)= 0.00013788 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R2 2.05981 0.00000 0.00000 0.00000 -0.00001 2.05980 R3 2.05834 0.00000 -0.00001 0.00000 -0.00001 2.05833 R4 2.87977 0.00000 -0.00001 0.00001 0.00000 2.87977 R5 2.89906 0.00001 0.00000 0.00001 0.00002 2.89907 R6 2.87764 0.00000 -0.00001 0.00000 -0.00001 2.87763 R7 2.71866 -0.00001 0.00001 -0.00002 -0.00001 2.71865 R8 2.06952 0.00000 0.00000 0.00000 0.00000 2.06951 R9 2.08056 0.00000 0.00000 0.00000 0.00000 2.08055 R10 2.80829 0.00000 0.00000 0.00000 0.00000 2.80828 R11 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R12 2.80365 0.00000 0.00000 0.00000 0.00000 2.80365 R13 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R14 2.07766 0.00000 0.00000 0.00000 0.00000 2.07765 R15 2.05838 0.00000 -0.00001 0.00000 -0.00001 2.05838 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.05728 0.00000 0.00000 0.00000 0.00000 2.05727 R18 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R19 2.69157 0.00000 -0.00001 0.00001 0.00000 2.69158 R20 1.81748 -0.00001 -0.00001 0.00000 -0.00001 1.81747 A1 1.89160 0.00000 -0.00001 0.00000 -0.00001 1.89159 A2 1.90307 0.00000 0.00000 -0.00001 -0.00001 1.90306 A3 1.92962 0.00000 -0.00001 0.00000 -0.00001 1.92961 A4 1.88193 0.00000 0.00001 0.00001 0.00002 1.88195 A5 1.92333 0.00000 0.00000 0.00000 -0.00001 1.92332 A6 1.93313 0.00000 0.00002 0.00000 0.00002 1.93314 A7 1.92340 0.00000 0.00000 0.00000 0.00000 1.92340 A8 1.94238 0.00000 0.00001 0.00001 0.00001 1.94240 A9 1.92370 0.00000 0.00000 0.00000 0.00000 1.92371 A10 1.94908 0.00000 0.00000 0.00000 0.00000 1.94908 A11 1.78864 0.00000 0.00000 0.00000 0.00000 1.78863 A12 1.93119 0.00000 -0.00001 -0.00001 -0.00002 1.93117 A13 1.87523 0.00000 0.00000 0.00000 -0.00001 1.87522 A14 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A15 2.02080 0.00000 0.00001 0.00001 0.00002 2.02081 A16 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 A17 1.91747 0.00000 -0.00001 0.00000 -0.00001 1.91746 A18 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A19 2.06769 0.00000 0.00000 0.00001 0.00001 2.06770 A20 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09866 A21 2.08581 0.00000 0.00001 0.00001 0.00002 2.08583 A22 1.94527 0.00000 0.00000 -0.00001 -0.00001 1.94527 A23 1.95063 0.00000 0.00000 0.00000 -0.00001 1.95062 A24 1.95268 0.00000 0.00001 0.00000 0.00001 1.95269 A25 1.85265 0.00000 -0.00001 0.00000 -0.00001 1.85264 A26 1.88907 0.00000 0.00000 0.00000 0.00000 1.88907 A27 1.86868 0.00000 0.00000 0.00000 0.00001 1.86869 A28 1.91548 0.00000 0.00001 0.00000 0.00001 1.91549 A29 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A30 1.93086 0.00000 -0.00001 0.00001 0.00000 1.93086 A31 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A32 1.89423 0.00000 -0.00001 -0.00001 -0.00002 1.89421 A33 1.89968 0.00000 0.00001 0.00000 0.00001 1.89969 A34 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A35 1.76864 0.00000 0.00000 0.00000 0.00001 1.76864 D1 0.99385 0.00000 0.00014 -0.00002 0.00012 0.99398 D2 -3.11718 0.00000 0.00014 -0.00001 0.00013 -3.11704 D3 -0.96777 0.00000 0.00014 -0.00001 0.00012 -0.96765 D4 -1.09689 0.00000 0.00016 -0.00001 0.00015 -1.09674 D5 1.07527 0.00000 0.00016 -0.00001 0.00016 1.07543 D6 -3.05851 0.00000 0.00016 -0.00001 0.00015 -3.05836 D7 3.10536 0.00000 0.00014 -0.00002 0.00012 3.10547 D8 -1.00567 0.00000 0.00014 -0.00001 0.00013 -1.00555 D9 1.14373 0.00000 0.00013 -0.00002 0.00012 1.14385 D10 1.00402 0.00000 0.00005 -0.00003 0.00002 1.00404 D11 -0.96977 0.00000 0.00005 -0.00002 0.00002 -0.96975 D12 -3.12924 0.00000 0.00004 -0.00002 0.00002 -3.12922 D13 -1.16428 0.00000 0.00004 -0.00004 0.00000 -1.16428 D14 -3.13807 0.00000 0.00004 -0.00003 0.00001 -3.13807 D15 0.98564 0.00000 0.00003 -0.00003 0.00000 0.98564 D16 3.05130 0.00000 0.00005 -0.00003 0.00002 3.05132 D17 1.07751 0.00000 0.00005 -0.00002 0.00003 1.07753 D18 -1.08196 0.00000 0.00005 -0.00003 0.00002 -1.08194 D19 -1.08706 0.00000 0.00022 -0.00001 0.00021 -1.08685 D20 3.10893 0.00000 0.00021 -0.00001 0.00020 3.10913 D21 1.00271 0.00000 0.00020 -0.00002 0.00018 1.00290 D22 1.07056 0.00000 0.00022 0.00000 0.00022 1.07077 D23 -1.01665 0.00000 0.00021 0.00000 0.00021 -1.01644 D24 -3.12286 0.00000 0.00021 -0.00001 0.00019 -3.12267 D25 3.05101 0.00000 0.00022 -0.00001 0.00020 3.05122 D26 0.96381 0.00000 0.00021 -0.00001 0.00020 0.96401 D27 -1.14241 0.00000 0.00020 -0.00002 0.00018 -1.14222 D28 -1.13416 0.00000 0.00005 -0.00002 0.00004 -1.13412 D29 3.10196 0.00000 0.00006 -0.00002 0.00004 3.10200 D30 1.02177 0.00000 0.00006 -0.00001 0.00005 1.02181 D31 0.56691 0.00000 0.00005 0.00003 0.00007 0.56699 D32 -2.84088 0.00000 0.00011 0.00005 0.00016 -2.84072 D33 2.69449 0.00000 0.00005 0.00003 0.00007 2.69456 D34 -0.71331 0.00000 0.00011 0.00005 0.00016 -0.71315 D35 -1.56885 0.00000 0.00004 0.00002 0.00007 -1.56878 D36 1.30655 0.00000 0.00010 0.00005 0.00015 1.30670 D37 0.84743 0.00000 0.00010 0.00007 0.00017 0.84759 D38 -1.22252 0.00000 0.00011 0.00008 0.00018 -1.22233 D39 2.96526 0.00000 0.00010 0.00007 0.00017 2.96543 D40 -2.56312 0.00000 0.00016 0.00010 0.00025 -2.56287 D41 1.65012 0.00000 0.00017 0.00010 0.00027 1.65039 D42 -0.44528 0.00000 0.00016 0.00010 0.00026 -0.44503 D43 1.87546 0.00000 -0.00007 0.00007 0.00000 1.87545 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-9.065936D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5228 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4387 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0951 -DE/DX = 0.0 ! ! R9 R(6,8) 1.101 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4861 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0812 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0994 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4243 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3805 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0377 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5592 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8266 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1985 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7601 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2028 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2904 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.2202 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6742 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4813 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6489 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4425 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6016 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.783 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.4253 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8629 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1843 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.4701 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.2447 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5083 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4559 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7626 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8804 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1488 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2356 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0672 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7489 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6002 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6301 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4281 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.5315 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.8436 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9249 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3354 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9435 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.601 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.4492 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8469 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.6085 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -175.2396 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9238 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.6208 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 65.5311 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.526 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.5639 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2924 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.7085 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.7983 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.4732 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.8263 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.7365 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -61.992 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.2837 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.1283 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.4511 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.3383 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -58.2497 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.9269 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.8102 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.2221 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.4551 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.9827 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.7293 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.5429 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 32.4816 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -162.7706 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 154.3827 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -40.8695 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -89.8883 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 74.8596 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.5539 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -70.0451 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.8971 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -146.8559 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 94.5451 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -25.5127 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 107.4558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401761 1.403702 -1.663347 2 6 0 -1.447125 1.437634 -0.574080 3 1 0 -1.119167 2.424325 -0.246987 4 1 0 -2.481180 1.307963 -0.257329 5 6 0 -0.557158 0.359501 0.032450 6 6 0 0.885648 0.523164 -0.462556 7 1 0 1.213956 1.531637 -0.189558 8 1 0 0.863477 0.510335 -1.563242 9 6 0 1.859870 -0.479007 0.042399 10 1 0 1.511460 -1.483759 0.237264 11 6 0 3.317156 -0.215235 -0.046394 12 1 0 3.567096 0.781591 0.329301 13 1 0 3.674961 -0.249005 -1.085444 14 1 0 3.897007 -0.946478 0.515319 15 6 0 -0.634548 0.369644 1.553227 16 1 0 -0.270348 1.324259 1.934358 17 1 0 -0.020796 -0.425360 1.973308 18 1 0 -1.661588 0.233688 1.885732 19 8 0 -0.918772 -0.933120 -0.485325 20 8 0 -2.237326 -1.272131 -0.066786 21 1 0 -2.727632 -1.173585 -0.888301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090739 0.000000 3 H 1.768504 1.090003 0.000000 4 H 1.775161 1.089227 1.761093 0.000000 5 C 2.163201 1.523906 2.158110 2.164581 0.000000 6 C 2.729374 2.508091 2.771312 3.463171 1.534114 7 H 3.005062 2.690362 2.498731 3.702520 2.135424 8 H 2.437094 2.679031 3.053975 3.678090 2.141772 9 C 4.134295 3.871663 4.169862 4.704021 2.558363 10 H 4.520687 4.236277 4.735802 4.896888 2.778262 11 C 5.244394 5.070385 5.166090 5.998777 3.917506 12 H 5.389546 5.137012 4.999174 6.099413 4.156411 13 H 5.370150 5.416826 5.552780 6.403748 4.419366 14 H 6.192485 5.952354 6.091422 6.808873 4.666726 15 C 3.464714 2.515218 2.774409 2.751110 1.522779 16 H 3.772252 2.773071 2.586292 3.113123 2.151807 17 H 4.298581 3.463286 3.775823 3.746151 2.161163 18 H 3.745985 2.747027 3.105093 2.533477 2.161075 19 O 2.661156 2.430537 3.371855 2.741451 1.438654 20 O 3.226029 2.867855 3.866076 2.598588 2.344149 21 H 3.000174 2.925218 3.992919 2.572342 2.812311 6 7 8 9 10 6 C 0.000000 7 H 1.095140 0.000000 8 H 1.100984 1.747255 0.000000 9 C 1.486081 2.124547 2.132998 0.000000 10 H 2.215656 3.059951 2.763714 1.081151 0.000000 11 C 2.575006 2.737792 2.974529 1.483625 2.224894 12 H 2.807844 2.523697 3.311322 2.141505 3.060379 13 H 2.960490 3.166992 2.951157 2.149299 2.820445 14 H 3.490612 3.719767 3.955379 2.142921 2.461060 15 C 2.529416 2.793652 3.460672 3.037257 3.126054 16 H 2.779079 2.599458 3.765798 3.371811 3.733622 17 H 2.766726 3.167403 3.763596 2.695959 2.545951 18 H 3.476588 3.776275 4.283445 4.038128 3.966775 19 O 2.318882 3.272772 2.534143 2.864535 2.594488 20 O 3.623904 4.448318 3.877054 4.174683 3.767045 21 H 4.014475 4.831417 4.023332 4.732211 4.396932 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.099450 1.753644 0.000000 14 H 1.089250 1.769087 1.760175 0.000000 15 C 4.303119 4.395623 5.090891 4.831606 0.000000 16 H 4.377625 4.194838 5.211509 4.953459 1.090501 17 H 3.907080 4.127039 4.800592 4.212656 1.088665 18 H 5.359341 5.482865 6.126959 5.845408 1.088051 19 O 4.318693 4.871023 4.683006 4.918658 2.435914 20 O 5.654177 6.169762 6.086015 6.170489 2.808695 21 H 6.177921 6.702900 6.472010 6.775513 3.567018 16 17 18 19 20 16 H 0.000000 17 H 1.767756 0.000000 18 H 1.768406 1.770371 0.000000 19 O 3.372104 2.666282 2.745018 0.000000 20 O 3.822934 3.129219 2.532052 1.424320 0.000000 21 H 4.499431 4.009441 3.288180 1.868740 0.961769 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409902 1.425080 -1.645638 2 6 0 -1.450608 1.452024 -0.555992 3 1 0 -1.118472 2.435628 -0.223856 4 1 0 -2.483693 1.323208 -0.235748 5 6 0 -0.561188 0.367444 0.039748 6 6 0 0.879994 0.530261 -0.460244 7 1 0 1.212317 1.535998 -0.182060 8 1 0 0.853179 0.524684 -1.560887 9 6 0 1.853460 -0.477935 0.034065 10 1 0 1.503005 -1.482950 0.223838 11 6 0 3.311108 -0.217704 -0.059134 12 1 0 3.565460 0.775937 0.321998 13 1 0 3.664462 -0.245697 -1.099877 14 1 0 3.891218 -0.954236 0.495356 15 6 0 -0.632180 0.367872 1.560871 16 1 0 -0.263667 1.318944 1.946682 17 1 0 -0.018944 -0.431589 1.973175 18 1 0 -1.658202 0.232648 1.896798 19 8 0 -0.928651 -0.920742 -0.484919 20 8 0 -2.246402 -1.258754 -0.063057 21 1 0 -2.739861 -1.153460 -0.881843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3296713 1.1623497 1.0759119 ********************************************************************** 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) 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) (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) 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) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30524 -19.30479 -10.34751 -10.28765 -10.28633 Alpha occ. eigenvalues -- -10.27629 -10.27604 -10.26756 -1.22991 -1.01907 Alpha occ. eigenvalues -- -0.90077 -0.86282 -0.79211 -0.78977 -0.68468 Alpha occ. eigenvalues -- -0.65695 -0.60627 -0.57299 -0.55906 -0.54288 Alpha occ. eigenvalues -- -0.51598 -0.50077 -0.49541 -0.48168 -0.47113 Alpha occ. eigenvalues -- -0.46495 -0.45302 -0.44137 -0.42761 -0.40798 Alpha occ. eigenvalues -- -0.38148 -0.34959 -0.26337 Alpha virt. eigenvalues -- 0.02871 0.03268 0.03869 0.03960 0.05214 Alpha virt. eigenvalues -- 0.05341 0.05424 0.06105 0.06442 0.07442 Alpha virt. eigenvalues -- 0.07722 0.08038 0.08296 0.10181 0.10804 Alpha virt. eigenvalues -- 0.11044 0.11409 0.12110 0.12507 0.12729 Alpha virt. eigenvalues -- 0.12877 0.13733 0.13978 0.14396 0.14713 Alpha virt. eigenvalues -- 0.15073 0.15445 0.15919 0.16240 0.16754 Alpha virt. eigenvalues -- 0.17525 0.17734 0.18219 0.18965 0.19224 Alpha virt. eigenvalues -- 0.20065 0.20622 0.21205 0.21899 0.22434 Alpha virt. eigenvalues -- 0.22560 0.23713 0.24082 0.24430 0.24923 Alpha virt. eigenvalues -- 0.25052 0.25637 0.26273 0.27161 0.27802 Alpha virt. eigenvalues -- 0.27940 0.28468 0.29142 0.29757 0.30161 Alpha virt. eigenvalues -- 0.30868 0.31131 0.31620 0.32105 0.33326 Alpha virt. eigenvalues -- 0.33655 0.33772 0.34642 0.34986 0.35439 Alpha virt. eigenvalues -- 0.35622 0.36008 0.36639 0.36891 0.37113 Alpha virt. eigenvalues -- 0.37326 0.37876 0.38295 0.38770 0.38865 Alpha virt. eigenvalues -- 0.39134 0.39930 0.40317 0.41018 0.41380 Alpha virt. eigenvalues -- 0.41417 0.42022 0.42593 0.42973 0.43623 Alpha virt. eigenvalues -- 0.44028 0.44345 0.44568 0.45212 0.45734 Alpha virt. eigenvalues -- 0.46361 0.46554 0.47070 0.47657 0.47868 Alpha virt. eigenvalues -- 0.48277 0.48934 0.49271 0.49547 0.49762 Alpha virt. eigenvalues -- 0.50564 0.50685 0.51161 0.52007 0.52452 Alpha virt. eigenvalues -- 0.53248 0.53564 0.53716 0.54270 0.54945 Alpha virt. eigenvalues -- 0.55940 0.56215 0.57216 0.57752 0.57796 Alpha virt. eigenvalues -- 0.58420 0.58737 0.60529 0.60830 0.60860 Alpha virt. eigenvalues -- 0.61872 0.62149 0.63190 0.63428 0.64598 Alpha virt. eigenvalues -- 0.65477 0.66477 0.67454 0.68599 0.68837 Alpha virt. eigenvalues -- 0.69258 0.69712 0.70204 0.70845 0.70987 Alpha virt. eigenvalues -- 0.72350 0.73772 0.74031 0.75626 0.75789 Alpha virt. eigenvalues -- 0.75978 0.76612 0.76830 0.77935 0.78627 Alpha virt. eigenvalues -- 0.78851 0.79778 0.80180 0.80889 0.81444 Alpha virt. eigenvalues -- 0.81792 0.82584 0.83605 0.84382 0.84562 Alpha virt. eigenvalues -- 0.85451 0.85609 0.86370 0.87181 0.87755 Alpha virt. eigenvalues -- 0.88198 0.88515 0.88883 0.89399 0.89716 Alpha virt. eigenvalues -- 0.90729 0.91533 0.92270 0.92442 0.93009 Alpha virt. eigenvalues -- 0.94000 0.94191 0.94891 0.95585 0.95928 Alpha virt. eigenvalues -- 0.96866 0.97786 0.97999 0.98731 0.99586 Alpha virt. eigenvalues -- 0.99788 1.01146 1.01738 1.02130 1.02647 Alpha virt. eigenvalues -- 1.02865 1.02954 1.04227 1.04543 1.04658 Alpha virt. eigenvalues -- 1.05212 1.06719 1.07282 1.07740 1.08389 Alpha virt. eigenvalues -- 1.09069 1.09471 1.10147 1.10841 1.11262 Alpha virt. eigenvalues -- 1.12026 1.12511 1.13071 1.14626 1.14926 Alpha virt. eigenvalues -- 1.15693 1.16222 1.16819 1.17595 1.18312 Alpha virt. eigenvalues -- 1.19377 1.19999 1.20663 1.21052 1.21177 Alpha virt. eigenvalues -- 1.22363 1.22815 1.24097 1.24677 1.25210 Alpha virt. eigenvalues -- 1.26225 1.27495 1.28193 1.28726 1.29353 Alpha virt. eigenvalues -- 1.30847 1.30973 1.32513 1.32624 1.33552 Alpha virt. eigenvalues -- 1.34105 1.35294 1.35761 1.37515 1.37989 Alpha virt. eigenvalues -- 1.38318 1.40077 1.40236 1.41180 1.41971 Alpha virt. eigenvalues -- 1.42543 1.43318 1.44936 1.45383 1.45701 Alpha virt. eigenvalues -- 1.46109 1.47125 1.47594 1.47770 1.49192 Alpha virt. eigenvalues -- 1.49959 1.50288 1.51599 1.52160 1.53256 Alpha virt. eigenvalues -- 1.53772 1.54005 1.54748 1.55540 1.56099 Alpha virt. eigenvalues -- 1.56622 1.56708 1.58497 1.58763 1.59230 Alpha virt. eigenvalues -- 1.60312 1.60969 1.61182 1.61997 1.62087 Alpha virt. eigenvalues -- 1.63054 1.63554 1.64201 1.64332 1.65458 Alpha virt. eigenvalues -- 1.66062 1.66607 1.67826 1.68242 1.69092 Alpha virt. eigenvalues -- 1.69334 1.70414 1.70701 1.71690 1.72873 Alpha virt. eigenvalues -- 1.73630 1.74198 1.75776 1.76801 1.77485 Alpha virt. eigenvalues -- 1.78681 1.79215 1.80287 1.80532 1.81579 Alpha virt. eigenvalues -- 1.82364 1.83172 1.84502 1.85870 1.86083 Alpha virt. eigenvalues -- 1.86437 1.87037 1.87328 1.88006 1.89056 Alpha virt. eigenvalues -- 1.90347 1.91512 1.92305 1.93261 1.93829 Alpha virt. eigenvalues -- 1.95216 1.96589 1.96696 1.97057 1.99143 Alpha virt. eigenvalues -- 1.99774 2.02214 2.03461 2.03746 2.05384 Alpha virt. eigenvalues -- 2.06337 2.06832 2.07541 2.09425 2.09853 Alpha virt. eigenvalues -- 2.11364 2.11448 2.12007 2.13278 2.13817 Alpha virt. eigenvalues -- 2.14350 2.15233 2.15916 2.16428 2.16951 Alpha virt. eigenvalues -- 2.19142 2.20473 2.22839 2.23346 2.24003 Alpha virt. eigenvalues -- 2.25034 2.26469 2.26865 2.28118 2.29600 Alpha virt. eigenvalues -- 2.31226 2.31442 2.33312 2.33986 2.35421 Alpha virt. eigenvalues -- 2.37801 2.38238 2.39662 2.40442 2.40934 Alpha virt. eigenvalues -- 2.43757 2.45198 2.46828 2.47500 2.49885 Alpha virt. eigenvalues -- 2.50429 2.53525 2.54213 2.57501 2.59055 Alpha virt. eigenvalues -- 2.61275 2.62142 2.66975 2.67702 2.70865 Alpha virt. eigenvalues -- 2.72328 2.75195 2.75994 2.77044 2.79162 Alpha virt. eigenvalues -- 2.82954 2.86763 2.90382 2.92425 2.94529 Alpha virt. eigenvalues -- 2.97924 3.00748 3.02056 3.02661 3.07359 Alpha virt. eigenvalues -- 3.08043 3.09942 3.11094 3.14280 3.15843 Alpha virt. eigenvalues -- 3.18459 3.19282 3.20631 3.23826 3.25874 Alpha virt. eigenvalues -- 3.27043 3.30251 3.30534 3.33047 3.33572 Alpha virt. eigenvalues -- 3.35067 3.36762 3.37433 3.38046 3.39330 Alpha virt. eigenvalues -- 3.41811 3.43238 3.43850 3.44686 3.45247 Alpha virt. eigenvalues -- 3.46126 3.46356 3.47790 3.49101 3.50489 Alpha virt. eigenvalues -- 3.51658 3.52757 3.54568 3.54949 3.56767 Alpha virt. eigenvalues -- 3.57335 3.57883 3.59046 3.59520 3.61691 Alpha virt. eigenvalues -- 3.62017 3.63689 3.64136 3.65302 3.66632 Alpha virt. eigenvalues -- 3.67842 3.68297 3.69556 3.69878 3.71958 Alpha virt. eigenvalues -- 3.73068 3.73097 3.74620 3.75403 3.76105 Alpha virt. eigenvalues -- 3.78103 3.79299 3.80913 3.82201 3.83282 Alpha virt. eigenvalues -- 3.83649 3.84936 3.86217 3.87133 3.87502 Alpha virt. eigenvalues -- 3.88737 3.90870 3.91123 3.93104 3.94064 Alpha virt. eigenvalues -- 3.95361 3.96666 3.97324 3.98708 4.00174 Alpha virt. eigenvalues -- 4.01163 4.02463 4.03829 4.05717 4.06164 Alpha virt. eigenvalues -- 4.06869 4.08103 4.09671 4.10058 4.11471 Alpha virt. eigenvalues -- 4.12947 4.13856 4.14322 4.15471 4.18479 Alpha virt. eigenvalues -- 4.20405 4.20576 4.21278 4.21390 4.23152 Alpha virt. eigenvalues -- 4.23999 4.26881 4.27414 4.28900 4.29314 Alpha virt. eigenvalues -- 4.30451 4.32376 4.35894 4.37896 4.39806 Alpha virt. eigenvalues -- 4.41468 4.41962 4.43629 4.44347 4.46924 Alpha virt. eigenvalues -- 4.47188 4.49435 4.50429 4.51965 4.53160 Alpha virt. eigenvalues -- 4.54837 4.55329 4.56710 4.57953 4.58838 Alpha virt. eigenvalues -- 4.60577 4.61651 4.62514 4.63557 4.64867 Alpha virt. eigenvalues -- 4.66820 4.67897 4.68469 4.70447 4.71567 Alpha virt. eigenvalues -- 4.73486 4.74415 4.76097 4.78295 4.78848 Alpha virt. eigenvalues -- 4.80479 4.81848 4.84254 4.86524 4.87523 Alpha virt. eigenvalues -- 4.89225 4.90546 4.91979 4.92746 4.94103 Alpha virt. eigenvalues -- 4.97770 4.99470 5.00861 5.02718 5.04928 Alpha virt. eigenvalues -- 5.05438 5.06633 5.07786 5.09837 5.10702 Alpha virt. eigenvalues -- 5.11516 5.14610 5.15465 5.16276 5.18655 Alpha virt. eigenvalues -- 5.20448 5.20715 5.21873 5.24054 5.25001 Alpha virt. eigenvalues -- 5.25555 5.26648 5.27838 5.29430 5.30773 Alpha virt. eigenvalues -- 5.32263 5.33032 5.34606 5.36811 5.37508 Alpha virt. eigenvalues -- 5.40732 5.41161 5.43160 5.46496 5.49825 Alpha virt. eigenvalues -- 5.52634 5.53076 5.53677 5.55494 5.58824 Alpha virt. eigenvalues -- 5.60839 5.62164 5.65206 5.66309 5.71705 Alpha virt. eigenvalues -- 5.75849 5.79483 5.82462 5.84548 5.86870 Alpha virt. eigenvalues -- 5.88896 5.92158 5.94054 5.95979 5.99374 Alpha virt. eigenvalues -- 6.01159 6.02512 6.04137 6.05443 6.07861 Alpha virt. eigenvalues -- 6.11122 6.12989 6.23664 6.31123 6.34867 Alpha virt. eigenvalues -- 6.37258 6.40482 6.49133 6.50649 6.51349 Alpha virt. eigenvalues -- 6.54725 6.59883 6.63618 6.67028 6.68848 Alpha virt. eigenvalues -- 6.70793 6.73105 6.74901 6.81311 6.85695 Alpha virt. eigenvalues -- 6.95030 6.97106 6.98915 7.03491 7.05062 Alpha virt. eigenvalues -- 7.13881 7.16350 7.22813 7.34715 7.43236 Alpha virt. eigenvalues -- 7.54100 7.66552 7.79903 7.87418 8.26206 Alpha virt. eigenvalues -- 8.43862 15.48634 15.79726 16.51137 17.10114 Alpha virt. eigenvalues -- 17.62880 17.93863 18.95783 19.74599 Beta occ. eigenvalues -- -19.30522 -19.30479 -10.34731 -10.28840 -10.27707 Beta occ. eigenvalues -- -10.27605 -10.27513 -10.26744 -1.22987 -1.01872 Beta occ. eigenvalues -- -0.89245 -0.85222 -0.79176 -0.78753 -0.67396 Beta occ. eigenvalues -- -0.64438 -0.60541 -0.56975 -0.55731 -0.53614 Beta occ. eigenvalues -- -0.50854 -0.49562 -0.48997 -0.47709 -0.47015 Beta occ. eigenvalues -- -0.46348 -0.44752 -0.43882 -0.42254 -0.40582 Beta occ. eigenvalues -- -0.38127 -0.34922 Beta virt. eigenvalues -- 0.02577 0.03113 0.03590 0.04106 0.04181 Beta virt. eigenvalues -- 0.05468 0.05535 0.05869 0.06389 0.06588 Beta virt. eigenvalues -- 0.07607 0.08121 0.08399 0.08581 0.10259 Beta virt. eigenvalues -- 0.10935 0.11227 0.11647 0.12237 0.12634 Beta virt. eigenvalues -- 0.12829 0.13202 0.13887 0.14139 0.14533 Beta virt. eigenvalues -- 0.14928 0.15209 0.15731 0.16081 0.16422 Beta virt. eigenvalues -- 0.16941 0.17741 0.17874 0.18536 0.19124 Beta virt. eigenvalues -- 0.19375 0.20175 0.20798 0.21296 0.22084 Beta virt. eigenvalues -- 0.22570 0.22712 0.23947 0.24272 0.24498 Beta virt. eigenvalues -- 0.25104 0.25440 0.25738 0.26523 0.27348 Beta virt. eigenvalues -- 0.27947 0.28055 0.28652 0.29327 0.29904 Beta virt. eigenvalues -- 0.30340 0.31057 0.31304 0.31752 0.32392 Beta virt. eigenvalues -- 0.33440 0.33707 0.33872 0.34802 0.35036 Beta virt. eigenvalues -- 0.35698 0.35880 0.36143 0.36712 0.37033 Beta virt. eigenvalues -- 0.37263 0.37653 0.38407 0.38468 0.38908 Beta virt. eigenvalues -- 0.38970 0.39325 0.40123 0.40405 0.41331 Beta virt. eigenvalues -- 0.41471 0.41597 0.42067 0.42776 0.43063 Beta virt. eigenvalues -- 0.43705 0.44200 0.44399 0.44746 0.45313 Beta virt. eigenvalues -- 0.45874 0.46446 0.46722 0.47214 0.47791 Beta virt. eigenvalues -- 0.48061 0.48368 0.49113 0.49491 0.49737 Beta virt. eigenvalues -- 0.49902 0.50672 0.50837 0.51270 0.52213 Beta virt. eigenvalues -- 0.52545 0.53385 0.53633 0.53839 0.54425 Beta virt. eigenvalues -- 0.55012 0.56088 0.56407 0.57402 0.57773 Beta virt. eigenvalues -- 0.57864 0.58463 0.58815 0.60571 0.60893 Beta virt. eigenvalues -- 0.61004 0.61962 0.62212 0.63230 0.63557 Beta virt. eigenvalues -- 0.64608 0.65465 0.66568 0.67641 0.68648 Beta virt. eigenvalues -- 0.68912 0.69390 0.69773 0.70245 0.70911 Beta virt. eigenvalues -- 0.71203 0.72366 0.73868 0.74080 0.75658 Beta virt. eigenvalues -- 0.75833 0.75996 0.76753 0.77190 0.77982 Beta virt. eigenvalues -- 0.78630 0.78899 0.79902 0.80237 0.81053 Beta virt. eigenvalues -- 0.81475 0.81942 0.82710 0.83640 0.84362 Beta virt. eigenvalues -- 0.84653 0.85535 0.85698 0.86426 0.87276 Beta virt. eigenvalues -- 0.87811 0.88321 0.88545 0.88988 0.89565 Beta virt. eigenvalues -- 0.89841 0.90746 0.91518 0.92326 0.92482 Beta virt. eigenvalues -- 0.93096 0.94040 0.94348 0.95006 0.95686 Beta virt. eigenvalues -- 0.96042 0.96969 0.97855 0.98104 0.98844 Beta virt. eigenvalues -- 0.99579 0.99860 1.01185 1.01771 1.02160 Beta virt. eigenvalues -- 1.02766 1.02925 1.03058 1.04265 1.04588 Beta virt. eigenvalues -- 1.04785 1.05734 1.06761 1.07290 1.07718 Beta virt. eigenvalues -- 1.08397 1.09154 1.09500 1.10176 1.10899 Beta virt. eigenvalues -- 1.11271 1.12035 1.12551 1.13270 1.14592 Beta virt. eigenvalues -- 1.15005 1.15688 1.16216 1.16930 1.17731 Beta virt. eigenvalues -- 1.18364 1.19449 1.20001 1.20653 1.21136 Beta virt. eigenvalues -- 1.21305 1.22477 1.22863 1.24065 1.24754 Beta virt. eigenvalues -- 1.25160 1.26301 1.27504 1.28267 1.28795 Beta virt. eigenvalues -- 1.29428 1.30881 1.31005 1.32457 1.32683 Beta virt. eigenvalues -- 1.33571 1.34174 1.35288 1.35790 1.37594 Beta virt. eigenvalues -- 1.37968 1.38340 1.40159 1.40310 1.41466 Beta virt. eigenvalues -- 1.41999 1.42586 1.43466 1.44996 1.45429 Beta virt. eigenvalues -- 1.45843 1.46179 1.47149 1.47683 1.47869 Beta virt. eigenvalues -- 1.49348 1.49982 1.50382 1.51629 1.52410 Beta virt. eigenvalues -- 1.53332 1.53867 1.54079 1.54768 1.55627 Beta virt. eigenvalues -- 1.56300 1.56677 1.56865 1.58558 1.58841 Beta virt. eigenvalues -- 1.59290 1.60541 1.61152 1.61266 1.62074 Beta virt. eigenvalues -- 1.62204 1.63236 1.63667 1.64258 1.64562 Beta virt. eigenvalues -- 1.65519 1.66235 1.66627 1.67955 1.68350 Beta virt. eigenvalues -- 1.69139 1.69515 1.70465 1.70884 1.71842 Beta virt. eigenvalues -- 1.72965 1.73879 1.74552 1.76163 1.76908 Beta virt. eigenvalues -- 1.77578 1.78763 1.79276 1.80406 1.80658 Beta virt. eigenvalues -- 1.81669 1.82574 1.83222 1.84796 1.86043 Beta virt. eigenvalues -- 1.86214 1.86533 1.87127 1.87475 1.88240 Beta virt. eigenvalues -- 1.89371 1.90535 1.91597 1.92362 1.93345 Beta virt. eigenvalues -- 1.93973 1.95337 1.96753 1.97056 1.97227 Beta virt. eigenvalues -- 1.99255 1.99928 2.02315 2.03543 2.03905 Beta virt. eigenvalues -- 2.05517 2.06451 2.06964 2.07693 2.09716 Beta virt. eigenvalues -- 2.10068 2.11425 2.11653 2.12099 2.13566 Beta virt. eigenvalues -- 2.13842 2.14396 2.15384 2.16049 2.16843 Beta virt. eigenvalues -- 2.17151 2.19243 2.20601 2.22958 2.23504 Beta virt. eigenvalues -- 2.24236 2.25183 2.26629 2.26980 2.28233 Beta virt. eigenvalues -- 2.29729 2.31557 2.31680 2.33434 2.34319 Beta virt. eigenvalues -- 2.35705 2.37867 2.38326 2.39745 2.40537 Beta virt. eigenvalues -- 2.41010 2.43936 2.45265 2.47049 2.47824 Beta virt. eigenvalues -- 2.49930 2.50513 2.53704 2.54298 2.57614 Beta virt. eigenvalues -- 2.59402 2.61321 2.62368 2.67025 2.67922 Beta virt. eigenvalues -- 2.70914 2.72543 2.75257 2.76091 2.77353 Beta virt. eigenvalues -- 2.79218 2.82994 2.86964 2.90588 2.92785 Beta virt. eigenvalues -- 2.94752 2.98193 3.01536 3.02126 3.02788 Beta virt. eigenvalues -- 3.08275 3.09856 3.10355 3.11236 3.14856 Beta virt. eigenvalues -- 3.16125 3.19036 3.19613 3.21355 3.24173 Beta virt. eigenvalues -- 3.26276 3.27441 3.30609 3.31092 3.33466 Beta virt. eigenvalues -- 3.34346 3.35201 3.37249 3.38220 3.38447 Beta virt. eigenvalues -- 3.39886 3.42036 3.43684 3.44028 3.44843 Beta virt. eigenvalues -- 3.45806 3.46336 3.46939 3.48245 3.49330 Beta virt. eigenvalues -- 3.51196 3.52327 3.53155 3.54992 3.55588 Beta virt. eigenvalues -- 3.56904 3.57875 3.58050 3.59270 3.59655 Beta virt. eigenvalues -- 3.61814 3.62403 3.64050 3.64570 3.65647 Beta virt. eigenvalues -- 3.66883 3.68419 3.68698 3.69977 3.70316 Beta virt. eigenvalues -- 3.72197 3.73364 3.73859 3.74851 3.75821 Beta virt. eigenvalues -- 3.77060 3.78451 3.79900 3.81266 3.82457 Beta virt. eigenvalues -- 3.83731 3.84321 3.85298 3.86525 3.87628 Beta virt. eigenvalues -- 3.88059 3.89204 3.91376 3.91609 3.93600 Beta virt. eigenvalues -- 3.94404 3.95813 3.97035 3.98001 3.99226 Beta virt. eigenvalues -- 4.00480 4.01492 4.02801 4.03955 4.05938 Beta virt. eigenvalues -- 4.06274 4.07266 4.08468 4.10027 4.10310 Beta virt. eigenvalues -- 4.12066 4.13253 4.14068 4.14589 4.16319 Beta virt. eigenvalues -- 4.18918 4.20529 4.21060 4.21591 4.21716 Beta virt. eigenvalues -- 4.23472 4.24220 4.27036 4.27654 4.29286 Beta virt. eigenvalues -- 4.29453 4.30830 4.32657 4.36239 4.38364 Beta virt. eigenvalues -- 4.40006 4.41600 4.42352 4.43993 4.44641 Beta virt. eigenvalues -- 4.47170 4.47429 4.49749 4.50642 4.52384 Beta virt. eigenvalues -- 4.53354 4.55196 4.55709 4.56852 4.58216 Beta virt. eigenvalues -- 4.59086 4.60941 4.61893 4.62816 4.63650 Beta virt. eigenvalues -- 4.65287 4.66944 4.67993 4.68691 4.70689 Beta virt. eigenvalues -- 4.71834 4.73767 4.74651 4.76375 4.78530 Beta virt. eigenvalues -- 4.78951 4.80720 4.82251 4.84455 4.86771 Beta virt. eigenvalues -- 4.87648 4.89411 4.90936 4.92132 4.93011 Beta virt. eigenvalues -- 4.94256 4.98281 4.99734 5.01228 5.02978 Beta virt. eigenvalues -- 5.05134 5.05543 5.07038 5.07871 5.10461 Beta virt. eigenvalues -- 5.11159 5.11799 5.14854 5.15779 5.16594 Beta virt. eigenvalues -- 5.18844 5.20694 5.20863 5.22092 5.24249 Beta virt. eigenvalues -- 5.25475 5.25753 5.26881 5.28326 5.29567 Beta virt. eigenvalues -- 5.31001 5.32378 5.33217 5.34755 5.37129 Beta virt. eigenvalues -- 5.37892 5.40885 5.41285 5.43347 5.46666 Beta virt. eigenvalues -- 5.49911 5.52939 5.53368 5.53871 5.55644 Beta virt. eigenvalues -- 5.59098 5.61172 5.62246 5.65332 5.66566 Beta virt. eigenvalues -- 5.71807 5.76364 5.79757 5.82561 5.84832 Beta virt. eigenvalues -- 5.87105 5.88993 5.92347 5.94229 5.96015 Beta virt. eigenvalues -- 5.99495 6.01446 6.02947 6.04396 6.05606 Beta virt. eigenvalues -- 6.08023 6.11260 6.13058 6.23676 6.31433 Beta virt. eigenvalues -- 6.35058 6.37475 6.40582 6.49239 6.50659 Beta virt. eigenvalues -- 6.51605 6.54816 6.59933 6.63644 6.67058 Beta virt. eigenvalues -- 6.68865 6.70885 6.73122 6.74925 6.81312 Beta virt. eigenvalues -- 6.85702 6.95034 6.97114 6.98917 7.03497 Beta virt. eigenvalues -- 7.05063 7.13888 7.16354 7.22820 7.34720 Beta virt. eigenvalues -- 7.43238 7.54103 7.66555 7.79909 7.87419 Beta virt. eigenvalues -- 8.26210 8.43864 15.48642 15.79859 16.52511 Beta virt. eigenvalues -- 17.10157 17.62952 17.93885 18.96022 19.74849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.450352 0.516969 0.013246 -0.025878 -0.086383 -0.067779 2 C 0.516969 7.065549 0.462602 0.411112 -0.563029 -0.044496 3 H 0.013246 0.462602 0.364689 -0.009715 0.002756 -0.022711 4 H -0.025878 0.411112 -0.009715 0.414031 -0.088693 0.023808 5 C -0.086383 -0.563029 0.002756 -0.088693 6.365580 -0.686860 6 C -0.067779 -0.044496 -0.022711 0.023808 -0.686860 6.408152 7 H -0.014787 -0.032451 -0.009131 0.004165 -0.081425 0.556503 8 H -0.044625 -0.110213 -0.008025 -0.002456 -0.118633 0.458326 9 C 0.015760 -0.010795 0.002412 -0.004582 0.122763 -0.291157 10 H -0.000811 -0.011969 0.000672 -0.000607 0.071784 -0.007088 11 C 0.002852 0.005810 -0.000359 0.001293 -0.052386 0.040197 12 H 0.000330 0.000616 0.000031 0.000030 -0.003346 -0.006434 13 H 0.000395 0.001627 0.000121 0.000080 -0.001809 -0.003552 14 H 0.000091 0.000966 -0.000058 0.000086 -0.001850 -0.004012 15 C -0.006395 -0.070153 -0.017464 -0.036411 -0.477404 -0.010040 16 H -0.005556 -0.041821 -0.002281 -0.002393 0.054954 0.003144 17 H 0.001138 0.011115 0.001623 -0.004100 -0.069645 -0.069178 18 H -0.002248 -0.038379 -0.005648 -0.008017 -0.091573 0.012398 19 O 0.036252 0.082222 -0.001308 -0.004284 -0.437027 0.083954 20 O -0.009902 -0.041840 -0.004319 0.005881 -0.189896 0.052629 21 H 0.005787 0.033269 -0.000694 0.009270 -0.022803 -0.003722 7 8 9 10 11 12 1 H -0.014787 -0.044625 0.015760 -0.000811 0.002852 0.000330 2 C -0.032451 -0.110213 -0.010795 -0.011969 0.005810 0.000616 3 H -0.009131 -0.008025 0.002412 0.000672 -0.000359 0.000031 4 H 0.004165 -0.002456 -0.004582 -0.000607 0.001293 0.000030 5 C -0.081425 -0.118633 0.122763 0.071784 -0.052386 -0.003346 6 C 0.556503 0.458326 -0.291157 -0.007088 0.040197 -0.006434 7 H 0.462766 0.023070 -0.155437 0.020193 0.007180 -0.000452 8 H 0.023070 0.521396 -0.114938 -0.006169 -0.026519 -0.003275 9 C -0.155437 -0.114938 7.189203 0.133963 -0.198573 -0.007832 10 H 0.020193 -0.006169 0.133963 0.535068 -0.058557 -0.000208 11 C 0.007180 -0.026519 -0.198573 -0.058557 6.112614 0.392998 12 H -0.000452 -0.003275 -0.007832 -0.000208 0.392998 0.352694 13 H -0.001678 -0.002430 -0.023316 -0.006150 0.395647 0.014264 14 H -0.002852 0.000756 -0.025550 -0.017733 0.420118 -0.005590 15 C 0.001310 0.043444 -0.010695 -0.044213 -0.003927 0.001637 16 H -0.001860 0.009252 -0.013589 -0.000423 -0.000226 0.000297 17 H -0.004486 0.001116 -0.018486 -0.003169 -0.003851 -0.000286 18 H 0.001570 0.003710 0.023008 -0.001188 -0.002264 -0.000044 19 O -0.008939 0.009387 -0.001358 -0.031740 -0.004673 0.000848 20 O 0.004641 0.004273 -0.013072 0.004442 -0.000886 -0.000231 21 H 0.000364 -0.002015 0.001663 0.001181 0.000235 -0.000001 13 14 15 16 17 18 1 H 0.000395 0.000091 -0.006395 -0.005556 0.001138 -0.002248 2 C 0.001627 0.000966 -0.070153 -0.041821 0.011115 -0.038379 3 H 0.000121 -0.000058 -0.017464 -0.002281 0.001623 -0.005648 4 H 0.000080 0.000086 -0.036411 -0.002393 -0.004100 -0.008017 5 C -0.001809 -0.001850 -0.477404 0.054954 -0.069645 -0.091573 6 C -0.003552 -0.004012 -0.010040 0.003144 -0.069178 0.012398 7 H -0.001678 -0.002852 0.001310 -0.001860 -0.004486 0.001570 8 H -0.002430 0.000756 0.043444 0.009252 0.001116 0.003710 9 C -0.023316 -0.025550 -0.010695 -0.013589 -0.018486 0.023008 10 H -0.006150 -0.017733 -0.044213 -0.000423 -0.003169 -0.001188 11 C 0.395647 0.420118 -0.003927 -0.000226 -0.003851 -0.002264 12 H 0.014264 -0.005590 0.001637 0.000297 -0.000286 -0.000044 13 H 0.344371 -0.000702 -0.000055 -0.000047 -0.000200 -0.000031 14 H -0.000702 0.353386 0.001464 0.000098 0.000574 -0.000199 15 C -0.000055 0.001464 6.600425 0.357676 0.448730 0.443151 16 H -0.000047 0.000098 0.357676 0.399808 -0.012824 -0.018100 17 H -0.000200 0.000574 0.448730 -0.012824 0.433571 -0.019759 18 H -0.000031 -0.000199 0.443151 -0.018100 -0.019759 0.414095 19 O 0.000210 -0.000030 0.101060 -0.007268 0.035646 0.005303 20 O -0.000083 -0.000012 0.034766 0.009804 -0.012748 0.002846 21 H 0.000007 0.000009 -0.005595 -0.001705 -0.000376 0.001436 19 20 21 1 H 0.036252 -0.009902 0.005787 2 C 0.082222 -0.041840 0.033269 3 H -0.001308 -0.004319 -0.000694 4 H -0.004284 0.005881 0.009270 5 C -0.437027 -0.189896 -0.022803 6 C 0.083954 0.052629 -0.003722 7 H -0.008939 0.004641 0.000364 8 H 0.009387 0.004273 -0.002015 9 C -0.001358 -0.013072 0.001663 10 H -0.031740 0.004442 0.001181 11 C -0.004673 -0.000886 0.000235 12 H 0.000848 -0.000231 -0.000001 13 H 0.000210 -0.000083 0.000007 14 H -0.000030 -0.000012 0.000009 15 C 0.101060 0.034766 -0.005595 16 H -0.007268 0.009804 -0.001705 17 H 0.035646 -0.012748 -0.000376 18 H 0.005303 0.002846 0.001436 19 O 8.906309 -0.187696 0.018805 20 O -0.187696 8.513576 0.178639 21 H 0.018805 0.178639 0.626545 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002547 -0.004513 -0.002054 0.001793 0.009563 -0.006604 2 C -0.004513 0.014634 -0.000144 0.003080 -0.008826 0.003545 3 H -0.002054 -0.000144 -0.000525 0.002009 -0.000453 0.000000 4 H 0.001793 0.003080 0.002009 -0.008437 -0.004268 0.004573 5 C 0.009563 -0.008826 -0.000453 -0.004268 0.029949 -0.012206 6 C -0.006604 0.003545 0.000000 0.004573 -0.012206 -0.042239 7 H -0.002860 0.000397 0.000397 0.001022 -0.012953 0.023115 8 H 0.002780 -0.002439 0.000186 -0.000826 0.003055 0.012558 9 C 0.000672 -0.009571 -0.001021 -0.000308 0.009783 -0.059971 10 H 0.000152 -0.000441 -0.000088 -0.000066 0.007265 0.004992 11 C 0.000454 0.000933 0.000274 -0.000361 0.000901 0.025232 12 H 0.000054 0.000065 -0.000008 -0.000033 0.000335 0.004488 13 H 0.000042 -0.000089 0.000049 -0.000044 0.001418 0.001173 14 H 0.000008 0.000102 -0.000014 0.000003 -0.001171 0.002495 15 C -0.001926 0.002893 0.000545 0.001526 -0.011938 0.012098 16 H 0.000305 0.001147 0.000406 -0.000721 -0.003859 0.000210 17 H -0.000460 0.001267 0.000354 -0.000359 -0.003500 0.006489 18 H 0.000742 -0.003867 -0.000470 0.000589 0.010530 -0.009920 19 O -0.000231 0.000388 0.000134 -0.000311 -0.002373 0.002611 20 O -0.001261 0.000703 -0.000032 0.001188 -0.000739 0.001583 21 H 0.000281 -0.000316 0.000000 -0.000329 0.000102 -0.000256 7 8 9 10 11 12 1 H -0.002860 0.002780 0.000672 0.000152 0.000454 0.000054 2 C 0.000397 -0.002439 -0.009571 -0.000441 0.000933 0.000065 3 H 0.000397 0.000186 -0.001021 -0.000088 0.000274 -0.000008 4 H 0.001022 -0.000826 -0.000308 -0.000066 -0.000361 -0.000033 5 C -0.012953 0.003055 0.009783 0.007265 0.000901 0.000335 6 C 0.023115 0.012558 -0.059971 0.004992 0.025232 0.004488 7 H 0.031811 -0.003107 -0.038498 0.002458 0.002136 0.001115 8 H -0.003107 0.028905 0.022895 0.001234 0.001051 0.000925 9 C -0.038498 0.022895 1.331170 -0.060243 -0.088529 -0.014877 10 H 0.002458 0.001234 -0.060243 -0.072570 0.008066 0.000269 11 C 0.002136 0.001051 -0.088529 0.008066 -0.032738 0.003931 12 H 0.001115 0.000925 -0.014877 0.000269 0.003931 0.009009 13 H -0.001050 -0.000660 -0.011442 0.001333 0.020880 -0.000980 14 H 0.000524 -0.000208 0.000185 -0.001227 0.000590 0.002930 15 C 0.004823 0.000671 -0.017090 -0.004377 -0.000071 -0.000341 16 H -0.000203 -0.000349 0.001658 -0.000085 -0.000596 -0.000104 17 H 0.001831 -0.000331 -0.015246 -0.001708 0.000749 0.000054 18 H -0.002071 0.000327 0.013466 0.000424 -0.000482 0.000038 19 O 0.001387 -0.000509 -0.007597 0.001436 -0.000412 0.000007 20 O 0.000340 0.000123 -0.001123 -0.000523 -0.000095 -0.000024 21 H -0.000082 0.000023 0.000236 0.000146 0.000023 0.000006 13 14 15 16 17 18 1 H 0.000042 0.000008 -0.001926 0.000305 -0.000460 0.000742 2 C -0.000089 0.000102 0.002893 0.001147 0.001267 -0.003867 3 H 0.000049 -0.000014 0.000545 0.000406 0.000354 -0.000470 4 H -0.000044 0.000003 0.001526 -0.000721 -0.000359 0.000589 5 C 0.001418 -0.001171 -0.011938 -0.003859 -0.003500 0.010530 6 C 0.001173 0.002495 0.012098 0.000210 0.006489 -0.009920 7 H -0.001050 0.000524 0.004823 -0.000203 0.001831 -0.002071 8 H -0.000660 -0.000208 0.000671 -0.000349 -0.000331 0.000327 9 C -0.011442 0.000185 -0.017090 0.001658 -0.015246 0.013466 10 H 0.001333 -0.001227 -0.004377 -0.000085 -0.001708 0.000424 11 C 0.020880 0.000590 -0.000071 -0.000596 0.000749 -0.000482 12 H -0.000980 0.002930 -0.000341 -0.000104 0.000054 0.000038 13 H 0.036696 -0.004379 -0.000473 0.000036 -0.000488 0.000076 14 H -0.004379 0.006691 0.000722 -0.000076 0.000596 -0.000100 15 C -0.000473 0.000722 0.034080 0.004107 0.005538 -0.014093 16 H 0.000036 -0.000076 0.004107 -0.001752 -0.000227 -0.000271 17 H -0.000488 0.000596 0.005538 -0.000227 -0.000870 -0.004445 18 H 0.000076 -0.000100 -0.014093 -0.000271 -0.004445 0.011628 19 O -0.000275 0.000115 -0.001409 -0.000145 -0.001021 0.000992 20 O -0.000036 0.000040 0.000749 0.000168 0.000911 -0.001734 21 H 0.000016 -0.000014 -0.000268 -0.000021 -0.000206 0.000430 19 20 21 1 H -0.000231 -0.001261 0.000281 2 C 0.000388 0.000703 -0.000316 3 H 0.000134 -0.000032 0.000000 4 H -0.000311 0.001188 -0.000329 5 C -0.002373 -0.000739 0.000102 6 C 0.002611 0.001583 -0.000256 7 H 0.001387 0.000340 -0.000082 8 H -0.000509 0.000123 0.000023 9 C -0.007597 -0.001123 0.000236 10 H 0.001436 -0.000523 0.000146 11 C -0.000412 -0.000095 0.000023 12 H 0.000007 -0.000024 0.000006 13 H -0.000275 -0.000036 0.000016 14 H 0.000115 0.000040 -0.000014 15 C -0.001409 0.000749 -0.000268 16 H -0.000145 0.000168 -0.000021 17 H -0.001021 0.000911 -0.000206 18 H 0.000992 -0.001734 0.000430 19 O 0.002835 -0.001298 0.000544 20 O -0.001298 0.001824 -0.000393 21 H 0.000544 -0.000393 0.000210 Mulliken charges and spin densities: 1 2 1 H 0.221191 -0.000516 2 C -1.626712 -0.001051 3 H 0.233560 -0.000455 4 H 0.317381 -0.000278 5 C 2.354926 0.010613 6 C -0.422081 -0.026035 7 H 0.231737 0.010530 8 H 0.364569 0.066304 9 C -0.599394 1.054552 10 H 0.422719 -0.113555 11 C -1.026722 -0.058063 12 H 0.263956 0.006858 13 H 0.283331 0.041800 14 H 0.281038 0.007813 15 C -1.351311 0.015767 16 H 0.273061 -0.000372 17 H 0.285596 -0.011073 18 H 0.279933 0.001790 19 O -0.595672 -0.005133 20 O -0.350811 0.000371 21 H 0.159701 0.000132 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.854579 -0.002300 5 C 2.354926 0.010613 6 C 0.174226 0.050799 9 C -0.176675 0.940998 11 C -0.198395 -0.001592 15 C -0.512722 0.006112 19 O -0.595672 -0.005133 20 O -0.191110 0.000503 Electronic spatial extent (au): = 1239.3082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1127 Y= 1.6505 Z= -0.7959 Tot= 1.8358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9721 YY= -52.4370 ZZ= -50.4465 XY= -0.9212 XZ= 2.9846 YZ= 0.7436 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9797 YY= -2.4851 ZZ= -0.4946 XY= -0.9212 XZ= 2.9846 YZ= 0.7436 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9855 YYY= -4.1402 ZZZ= -6.1033 XYY= -0.5266 XXY= -6.4963 XXZ= -11.5302 XZZ= -9.0428 YZZ= -4.0670 YYZ= 0.2017 XYZ= -4.5581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.9430 YYYY= -313.2118 ZZZZ= -240.0537 XXXY= 25.4729 XXXZ= 36.3604 YYYX= 11.6936 YYYZ= 6.5706 ZZZX= 5.5194 ZZZY= 2.5235 XXYY= -234.3095 XXZZ= -212.1687 YYZZ= -91.7233 XXYZ= 13.5431 YYXZ= 9.5128 ZZXY= 9.6066 N-N= 4.102461959287D+02 E-N=-1.723142445537D+03 KE= 3.844604857479D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03751 0.01339 0.01251 2 C(13) -0.00129 -1.45028 -0.51749 -0.48376 3 H(1) 0.00007 0.30349 0.10829 0.10123 4 H(1) -0.00007 -0.30967 -0.11050 -0.10330 5 C(13) 0.00906 10.18500 3.63426 3.39735 6 C(13) -0.02671 -30.02488 -10.71362 -10.01522 7 H(1) 0.00874 39.04538 13.93236 13.02414 8 H(1) 0.02587 115.61710 41.25505 38.56571 9 C(13) 0.04282 48.13873 17.17710 16.05735 10 H(1) -0.01286 -57.47172 -20.50734 -19.17050 11 C(13) -0.02683 -30.16410 -10.76330 -10.06166 12 H(1) 0.01204 53.82244 19.20518 17.95323 13 H(1) 0.02827 126.37275 45.09294 42.15341 14 H(1) 0.00321 14.36763 5.12673 4.79253 15 C(13) 0.00195 2.18858 0.78094 0.73003 16 H(1) -0.00005 -0.24551 -0.08761 -0.08189 17 H(1) 0.00063 2.81896 1.00587 0.94030 18 H(1) 0.00007 0.30088 0.10736 0.10036 19 O(17) 0.00047 -0.28230 -0.10073 -0.09416 20 O(17) 0.00084 -0.51141 -0.18248 -0.17059 21 H(1) 0.00001 0.02815 0.01004 0.00939 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002542 -0.001304 -0.001238 2 Atom 0.002349 -0.001948 -0.000400 3 Atom 0.001065 0.000755 -0.001820 4 Atom 0.002182 -0.001062 -0.001120 5 Atom 0.020490 -0.009788 -0.010703 6 Atom 0.000375 -0.002180 0.001806 7 Atom -0.006153 0.014178 -0.008024 8 Atom -0.001895 -0.002473 0.004368 9 Atom -0.553255 -0.418311 0.971566 10 Atom -0.058472 0.056211 0.002261 11 Atom 0.012393 -0.012635 0.000243 12 Atom 0.008953 -0.000028 -0.008925 13 Atom 0.009914 -0.009072 -0.000842 14 Atom 0.015336 -0.007629 -0.007707 15 Atom 0.006503 -0.002197 -0.004307 16 Atom 0.001009 0.000030 -0.001039 17 Atom 0.007197 -0.007680 0.000484 18 Atom 0.003450 -0.002361 -0.001089 19 Atom 0.005994 -0.002706 -0.003288 20 Atom 0.005786 -0.003023 -0.002762 21 Atom 0.002272 -0.001247 -0.001025 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002492 0.001401 -0.000874 2 Atom -0.002213 0.001337 -0.000152 3 Atom -0.002890 0.000160 -0.000257 4 Atom -0.001396 0.000153 -0.000142 5 Atom -0.002490 -0.001474 -0.001047 6 Atom -0.011599 0.010772 -0.004878 7 Atom -0.008272 0.000507 -0.004688 8 Atom -0.007795 0.007059 -0.008337 9 Atom -0.029391 -0.101636 0.458770 10 Atom 0.042791 -0.015394 -0.007522 11 Atom 0.004479 -0.006930 0.002432 12 Atom 0.012142 0.001743 0.000069 13 Atom 0.002666 -0.009437 -0.001496 14 Atom -0.005685 0.003908 0.000303 15 Atom -0.009429 -0.000957 -0.003359 16 Atom -0.003978 -0.003713 0.003245 17 Atom -0.001981 -0.011215 -0.000905 18 Atom -0.000856 -0.002685 -0.000041 19 Atom 0.001919 0.001975 -0.002079 20 Atom 0.001375 -0.000498 0.000171 21 Atom 0.000661 0.000705 0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.366 -0.487 -0.456 0.3906 0.9023 0.1825 1 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 -0.3368 -0.0445 0.9405 Bcc 0.0043 2.272 0.811 0.758 0.8567 -0.4288 0.2865 Baa -0.0029 -0.396 -0.141 -0.132 0.4153 0.8946 -0.1647 2 C(13) Bbb -0.0007 -0.100 -0.036 -0.033 -0.2118 0.2712 0.9389 Bcc 0.0037 0.496 0.177 0.165 0.8847 -0.3551 0.3021 Baa -0.0020 -1.076 -0.384 -0.359 0.6200 0.6826 0.3870 3 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 -0.3015 -0.2481 0.9206 Bcc 0.0038 2.038 0.727 0.680 0.7244 -0.6874 0.0520 Baa -0.0016 -0.850 -0.303 -0.284 0.3357 0.9266 0.1695 4 H(1) Bbb -0.0011 -0.595 -0.212 -0.199 -0.1057 -0.1417 0.9842 Bcc 0.0027 1.446 0.516 0.482 0.9360 -0.3483 0.0504 Baa -0.0116 -1.557 -0.556 -0.519 0.0822 0.5804 0.8102 5 C(13) Bbb -0.0092 -1.228 -0.438 -0.410 0.0390 0.8105 -0.5845 Bcc 0.0208 2.785 0.994 0.929 0.9958 -0.0797 -0.0440 Baa -0.0138 -1.850 -0.660 -0.617 0.7340 0.5992 -0.3196 6 C(13) Bbb -0.0048 -0.639 -0.228 -0.213 -0.1800 0.6254 0.7593 Bcc 0.0186 2.489 0.888 0.830 0.6549 -0.4998 0.5669 Baa -0.0100 -5.362 -1.913 -1.788 0.6680 0.3547 0.6542 7 H(1) Bbb -0.0079 -4.205 -1.500 -1.403 -0.6703 -0.0949 0.7360 Bcc 0.0179 9.566 3.414 3.191 -0.3231 0.9302 -0.1743 Baa -0.0102 -5.420 -1.934 -1.808 0.6050 0.7811 0.1543 8 H(1) Bbb -0.0057 -3.064 -1.093 -1.022 -0.6176 0.3381 0.7101 Bcc 0.0159 8.484 3.027 2.830 0.5024 -0.5249 0.6870 Baa -0.5602 -75.179 -26.826 -25.077 0.9659 -0.2235 0.1310 9 C(13) Bbb -0.5558 -74.583 -26.613 -24.878 0.2513 0.9315 -0.2631 Bcc 1.1160 149.762 53.439 49.955 -0.0632 0.2870 0.9558 Baa -0.0747 -39.830 -14.213 -13.286 0.9410 -0.2986 0.1591 10 H(1) Bbb 0.0022 1.151 0.411 0.384 -0.0971 0.2122 0.9724 Bcc 0.0725 38.679 13.802 12.902 0.3241 0.9305 -0.1707 Baa -0.0144 -1.931 -0.689 -0.644 -0.2249 0.9384 -0.2625 11 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.3354 0.3275 0.8833 Bcc 0.0159 2.130 0.760 0.711 0.9149 0.1106 -0.3883 Baa -0.0097 -5.185 -1.850 -1.730 -0.3808 0.4715 0.7954 12 H(1) Bbb -0.0078 -4.146 -1.480 -1.383 -0.4263 0.6738 -0.6035 Bcc 0.0175 9.332 3.330 3.113 0.8205 0.5689 0.0556 Baa -0.0094 -5.041 -1.799 -1.682 -0.1129 0.9924 0.0487 13 H(1) Bbb -0.0063 -3.375 -1.204 -1.126 0.5006 0.0145 0.8655 Bcc 0.0158 8.416 3.003 2.807 0.8583 0.1221 -0.4985 Baa -0.0098 -5.248 -1.873 -1.751 0.2639 0.7611 -0.5925 14 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.0166 0.6106 0.7917 Bcc 0.0172 9.192 3.280 3.066 0.9644 -0.2188 0.1485 Baa -0.0102 -1.363 -0.486 -0.455 0.4483 0.7416 0.4991 15 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 -0.3180 -0.3894 0.8644 Bcc 0.0126 1.691 0.603 0.564 0.8354 -0.5463 0.0613 Baa -0.0039 -2.091 -0.746 -0.697 0.4160 -0.2893 0.8621 16 H(1) Bbb -0.0035 -1.861 -0.664 -0.621 0.6383 0.7682 -0.0502 Bcc 0.0074 3.952 1.410 1.318 0.6477 -0.5712 -0.5042 Baa -0.0097 -5.178 -1.848 -1.727 0.4530 0.6936 0.5602 17 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 -0.3863 0.7190 -0.5778 Bcc 0.0156 8.320 2.969 2.775 0.8035 -0.0453 -0.5936 Baa -0.0028 -1.487 -0.531 -0.496 0.3461 0.7488 0.5652 18 H(1) Bbb -0.0020 -1.061 -0.379 -0.354 0.2495 -0.6542 0.7140 Bcc 0.0048 2.549 0.909 0.850 0.9044 -0.1061 -0.4133 Baa -0.0057 0.415 0.148 0.139 -0.2282 0.6444 0.7298 19 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.0175 0.7468 -0.6648 Bcc 0.0066 -0.481 -0.171 -0.160 0.9735 0.1644 0.1592 Baa -0.0033 0.242 0.086 0.081 -0.1578 0.9015 -0.4031 20 O(17) Bbb -0.0027 0.194 0.069 0.065 -0.0123 0.4063 0.9136 Bcc 0.0060 -0.436 -0.155 -0.145 0.9874 0.1491 -0.0531 Baa -0.0014 -0.733 -0.261 -0.244 -0.2073 0.9636 0.1686 21 H(1) Bbb -0.0012 -0.619 -0.221 -0.207 -0.1592 -0.2033 0.9661 Bcc 0.0025 1.352 0.482 0.451 0.9652 0.1734 0.1955 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M008\\0,2\H,-1.4017607 267,1.4037022664,-1.6633468786\C,-1.447124765,1.437634005,-0.574080114 3\H,-1.1191672644,2.4243253513,-0.2469873476\H,-2.4811798719,1.3079631 424,-0.2573291691\C,-0.5571582072,0.3595010644,0.0324499676\C,0.885647 6681,0.5231638791,-0.4625564759\H,1.2139560997,1.5316369471,-0.1895577 993\H,0.863477047,0.5103349689,-1.5632420165\C,1.8598698748,-0.4790074 88,0.0423985996\H,1.511459964,-1.4837591685,0.2372638788\C,3.317156249 8,-0.215234821,-0.0463938746\H,3.5670955575,0.7815913899,0.3293011773\ H,3.6749608098,-0.2490049261,-1.0854438123\H,3.8970066086,-0.946478155 7,0.5153192717\C,-0.6345475019,0.3696441118,1.5532272923\H,-0.27034759 3,1.3242590027,1.9343580321\H,-0.0207955352,-0.4253599453,1.973308458\ H,-1.6615878178,0.2336878047,1.8857316146\O,-0.9187723498,-0.933120376 6,-0.4853251623\O,-2.2373257802,-1.2721309989,-0.0667857333\H,-2.72763 24662,-1.1735850536,-0.8883009085\\Version=EM64L-G09RevD.01\State=2-A\ HF=-386.7945519\S2=0.754743\S2-1=0.\S2A=0.750017\RMSD=5.367e-09\RMSF=2 .522e-06\Dipole=-0.0448525,0.6471585,-0.3175567\Quadrupole=2.2004812,- 1.8441379,-0.3563433,-0.6612121,2.2325375,0.5659873\PG=C01 [X(C6H13O2) ]\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 5 days 13 hours 16 minutes 20.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 00:01:49 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-15-p08-avtz.chk" ---- M008 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.4017607267,1.4037022664,-1.6633468786 C,0,-1.447124765,1.437634005,-0.5740801143 H,0,-1.1191672644,2.4243253513,-0.2469873476 H,0,-2.4811798719,1.3079631424,-0.2573291691 C,0,-0.5571582072,0.3595010644,0.0324499676 C,0,0.8856476681,0.5231638791,-0.4625564759 H,0,1.2139560997,1.5316369471,-0.1895577993 H,0,0.863477047,0.5103349689,-1.5632420165 C,0,1.8598698748,-0.479007488,0.0423985996 H,0,1.511459964,-1.4837591685,0.2372638788 C,0,3.3171562498,-0.215234821,-0.0463938746 H,0,3.5670955575,0.7815913899,0.3293011773 H,0,3.6749608098,-0.2490049261,-1.0854438123 H,0,3.8970066086,-0.9464781557,0.5153192717 C,0,-0.6345475019,0.3696441118,1.5532272923 H,0,-0.270347593,1.3242590027,1.9343580321 H,0,-0.0207955352,-0.4253599453,1.973308458 H,0,-1.6615878178,0.2336878047,1.8857316146 O,0,-0.9187723498,-0.9331203766,-0.4853251623 O,0,-2.2373257802,-1.2721309989,-0.0667857333 H,0,-2.7276324662,-1.1735850536,-0.8883009085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5239 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5228 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4387 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0951 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.101 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4861 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0812 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4836 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0994 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4243 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3805 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0377 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5592 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.8266 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1985 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7601 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.2028 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.2904 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.2202 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.6742 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.4813 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.6489 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4425 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6016 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.783 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.4253 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8629 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.1843 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.4701 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.2447 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.5083 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4559 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7626 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.8804 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.1488 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2356 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.0672 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7489 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6002 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.6301 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4281 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5315 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.8436 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.9249 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3354 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.9435 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.601 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -55.4492 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.8469 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.6085 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -175.2396 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.9238 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.6208 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 65.5311 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 57.526 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -55.5639 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.2924 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.7085 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -179.7983 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.4732 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 174.8263 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 61.7365 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -61.992 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.2837 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 178.1283 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 57.4511 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 61.3383 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -58.2497 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.9269 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.8102 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 55.2221 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -65.4551 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -64.9827 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 177.7293 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.5429 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 32.4816 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -162.7706 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 154.3827 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -40.8695 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -89.8883 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 74.8596 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 48.5539 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -70.0451 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 169.8971 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -146.8559 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 94.5451 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -25.5127 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 107.4558 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.401761 1.403702 -1.663347 2 6 0 -1.447125 1.437634 -0.574080 3 1 0 -1.119167 2.424325 -0.246987 4 1 0 -2.481180 1.307963 -0.257329 5 6 0 -0.557158 0.359501 0.032450 6 6 0 0.885648 0.523164 -0.462556 7 1 0 1.213956 1.531637 -0.189558 8 1 0 0.863477 0.510335 -1.563242 9 6 0 1.859870 -0.479007 0.042399 10 1 0 1.511460 -1.483759 0.237264 11 6 0 3.317156 -0.215235 -0.046394 12 1 0 3.567096 0.781591 0.329301 13 1 0 3.674961 -0.249005 -1.085444 14 1 0 3.897007 -0.946478 0.515319 15 6 0 -0.634548 0.369644 1.553227 16 1 0 -0.270348 1.324259 1.934358 17 1 0 -0.020796 -0.425360 1.973308 18 1 0 -1.661588 0.233688 1.885732 19 8 0 -0.918772 -0.933120 -0.485325 20 8 0 -2.237326 -1.272131 -0.066786 21 1 0 -2.727632 -1.173585 -0.888301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090739 0.000000 3 H 1.768504 1.090003 0.000000 4 H 1.775161 1.089227 1.761093 0.000000 5 C 2.163201 1.523906 2.158110 2.164581 0.000000 6 C 2.729374 2.508091 2.771312 3.463171 1.534114 7 H 3.005062 2.690362 2.498731 3.702520 2.135424 8 H 2.437094 2.679031 3.053975 3.678090 2.141772 9 C 4.134295 3.871663 4.169862 4.704021 2.558363 10 H 4.520687 4.236277 4.735802 4.896888 2.778262 11 C 5.244394 5.070385 5.166090 5.998777 3.917506 12 H 5.389546 5.137012 4.999174 6.099413 4.156411 13 H 5.370150 5.416826 5.552780 6.403748 4.419366 14 H 6.192485 5.952354 6.091422 6.808873 4.666726 15 C 3.464714 2.515218 2.774409 2.751110 1.522779 16 H 3.772252 2.773071 2.586292 3.113123 2.151807 17 H 4.298581 3.463286 3.775823 3.746151 2.161163 18 H 3.745985 2.747027 3.105093 2.533477 2.161075 19 O 2.661156 2.430537 3.371855 2.741451 1.438654 20 O 3.226029 2.867855 3.866076 2.598588 2.344149 21 H 3.000174 2.925218 3.992919 2.572342 2.812311 6 7 8 9 10 6 C 0.000000 7 H 1.095140 0.000000 8 H 1.100984 1.747255 0.000000 9 C 1.486081 2.124547 2.132998 0.000000 10 H 2.215656 3.059951 2.763714 1.081151 0.000000 11 C 2.575006 2.737792 2.974529 1.483625 2.224894 12 H 2.807844 2.523697 3.311322 2.141505 3.060379 13 H 2.960490 3.166992 2.951157 2.149299 2.820445 14 H 3.490612 3.719767 3.955379 2.142921 2.461060 15 C 2.529416 2.793652 3.460672 3.037257 3.126054 16 H 2.779079 2.599458 3.765798 3.371811 3.733622 17 H 2.766726 3.167403 3.763596 2.695959 2.545951 18 H 3.476588 3.776275 4.283445 4.038128 3.966775 19 O 2.318882 3.272772 2.534143 2.864535 2.594488 20 O 3.623904 4.448318 3.877054 4.174683 3.767045 21 H 4.014475 4.831417 4.023332 4.732211 4.396932 11 12 13 14 15 11 C 0.000000 12 H 1.094202 0.000000 13 H 1.099450 1.753644 0.000000 14 H 1.089250 1.769087 1.760175 0.000000 15 C 4.303119 4.395623 5.090891 4.831606 0.000000 16 H 4.377625 4.194838 5.211509 4.953459 1.090501 17 H 3.907080 4.127039 4.800592 4.212656 1.088665 18 H 5.359341 5.482865 6.126959 5.845408 1.088051 19 O 4.318693 4.871023 4.683006 4.918658 2.435914 20 O 5.654177 6.169762 6.086015 6.170489 2.808695 21 H 6.177921 6.702900 6.472010 6.775513 3.567018 16 17 18 19 20 16 H 0.000000 17 H 1.767756 0.000000 18 H 1.768406 1.770371 0.000000 19 O 3.372104 2.666282 2.745018 0.000000 20 O 3.822934 3.129219 2.532052 1.424320 0.000000 21 H 4.499431 4.009441 3.288180 1.868740 0.961769 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.409902 1.425080 -1.645638 2 6 0 -1.450608 1.452024 -0.555992 3 1 0 -1.118472 2.435628 -0.223856 4 1 0 -2.483693 1.323208 -0.235748 5 6 0 -0.561188 0.367444 0.039748 6 6 0 0.879994 0.530261 -0.460244 7 1 0 1.212317 1.535998 -0.182060 8 1 0 0.853179 0.524684 -1.560887 9 6 0 1.853460 -0.477935 0.034065 10 1 0 1.503005 -1.482950 0.223838 11 6 0 3.311108 -0.217704 -0.059134 12 1 0 3.565460 0.775937 0.321998 13 1 0 3.664462 -0.245697 -1.099877 14 1 0 3.891218 -0.954236 0.495356 15 6 0 -0.632180 0.367872 1.560871 16 1 0 -0.263667 1.318944 1.946682 17 1 0 -0.018944 -0.431589 1.973175 18 1 0 -1.658202 0.232648 1.896798 19 8 0 -0.928651 -0.920742 -0.484919 20 8 0 -2.246402 -1.258754 -0.063057 21 1 0 -2.739861 -1.153460 -0.881843 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3296713 1.1623497 1.0759119 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.2589680991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.2461959287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p08-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794551911 A.U. after 2 cycles NFock= 2 Conv=0.85D-09 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.12313592D+03 **** Warning!!: The largest beta MO coefficient is 0.12311056D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.78D+01 8.39D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 5.28D+00 2.33D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.92D-01 7.14D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 5.65D-03 9.17D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 5.94D-05 7.19D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 4.39D-07 6.03D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 3.57D-09 3.81D-06. 38 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 3.28D-11 4.74D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 3.40D-13 5.26D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 5.12D-15 5.29D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.22D-15 4.92D-09. 2 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 1.79D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 490 with 66 vectors. Isotropic polarizability for W= 0.000000 86.30 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) 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) (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) 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) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30524 -19.30479 -10.34751 -10.28765 -10.28633 Alpha occ. eigenvalues -- -10.27629 -10.27604 -10.26755 -1.22991 -1.01907 Alpha occ. eigenvalues -- -0.90077 -0.86282 -0.79211 -0.78977 -0.68468 Alpha occ. eigenvalues -- -0.65695 -0.60627 -0.57299 -0.55906 -0.54288 Alpha occ. eigenvalues -- -0.51598 -0.50077 -0.49541 -0.48168 -0.47113 Alpha occ. eigenvalues -- -0.46495 -0.45302 -0.44137 -0.42761 -0.40798 Alpha occ. eigenvalues -- -0.38148 -0.34959 -0.26337 Alpha virt. eigenvalues -- 0.02871 0.03268 0.03869 0.03960 0.05214 Alpha virt. eigenvalues -- 0.05341 0.05424 0.06105 0.06442 0.07442 Alpha virt. eigenvalues -- 0.07722 0.08038 0.08296 0.10181 0.10804 Alpha virt. eigenvalues -- 0.11044 0.11409 0.12110 0.12507 0.12729 Alpha virt. eigenvalues -- 0.12877 0.13733 0.13978 0.14396 0.14713 Alpha virt. eigenvalues -- 0.15073 0.15445 0.15919 0.16240 0.16754 Alpha virt. eigenvalues -- 0.17525 0.17734 0.18219 0.18965 0.19224 Alpha virt. eigenvalues -- 0.20065 0.20622 0.21205 0.21899 0.22434 Alpha virt. eigenvalues -- 0.22560 0.23713 0.24082 0.24430 0.24923 Alpha virt. eigenvalues -- 0.25052 0.25637 0.26273 0.27161 0.27802 Alpha virt. eigenvalues -- 0.27940 0.28468 0.29142 0.29757 0.30161 Alpha virt. eigenvalues -- 0.30868 0.31131 0.31620 0.32105 0.33326 Alpha virt. eigenvalues -- 0.33655 0.33772 0.34642 0.34986 0.35439 Alpha virt. eigenvalues -- 0.35622 0.36008 0.36639 0.36891 0.37113 Alpha virt. eigenvalues -- 0.37326 0.37876 0.38295 0.38770 0.38865 Alpha virt. eigenvalues -- 0.39134 0.39930 0.40317 0.41018 0.41380 Alpha virt. eigenvalues -- 0.41417 0.42022 0.42593 0.42973 0.43623 Alpha virt. eigenvalues -- 0.44028 0.44345 0.44568 0.45212 0.45734 Alpha virt. eigenvalues -- 0.46361 0.46554 0.47070 0.47657 0.47868 Alpha virt. eigenvalues -- 0.48277 0.48934 0.49271 0.49547 0.49762 Alpha virt. eigenvalues -- 0.50564 0.50685 0.51161 0.52007 0.52452 Alpha virt. eigenvalues -- 0.53248 0.53564 0.53716 0.54270 0.54945 Alpha virt. eigenvalues -- 0.55940 0.56215 0.57216 0.57752 0.57796 Alpha virt. eigenvalues -- 0.58420 0.58737 0.60529 0.60830 0.60860 Alpha virt. eigenvalues -- 0.61872 0.62149 0.63190 0.63428 0.64598 Alpha virt. eigenvalues -- 0.65477 0.66477 0.67454 0.68599 0.68837 Alpha virt. eigenvalues -- 0.69258 0.69712 0.70204 0.70845 0.70987 Alpha virt. eigenvalues -- 0.72350 0.73772 0.74031 0.75626 0.75789 Alpha virt. eigenvalues -- 0.75978 0.76612 0.76830 0.77935 0.78627 Alpha virt. eigenvalues -- 0.78851 0.79778 0.80180 0.80889 0.81444 Alpha virt. eigenvalues -- 0.81792 0.82584 0.83605 0.84382 0.84562 Alpha virt. eigenvalues -- 0.85451 0.85609 0.86370 0.87181 0.87755 Alpha virt. eigenvalues -- 0.88198 0.88515 0.88883 0.89399 0.89716 Alpha virt. eigenvalues -- 0.90729 0.91533 0.92270 0.92442 0.93009 Alpha virt. eigenvalues -- 0.94000 0.94191 0.94891 0.95585 0.95928 Alpha virt. eigenvalues -- 0.96866 0.97786 0.97999 0.98731 0.99586 Alpha virt. eigenvalues -- 0.99788 1.01146 1.01738 1.02130 1.02647 Alpha virt. eigenvalues -- 1.02865 1.02954 1.04227 1.04543 1.04658 Alpha virt. eigenvalues -- 1.05212 1.06719 1.07282 1.07740 1.08389 Alpha virt. eigenvalues -- 1.09069 1.09471 1.10147 1.10841 1.11262 Alpha virt. eigenvalues -- 1.12026 1.12511 1.13071 1.14626 1.14926 Alpha virt. eigenvalues -- 1.15693 1.16222 1.16819 1.17595 1.18312 Alpha virt. eigenvalues -- 1.19377 1.19999 1.20663 1.21052 1.21177 Alpha virt. eigenvalues -- 1.22363 1.22815 1.24097 1.24677 1.25210 Alpha virt. eigenvalues -- 1.26225 1.27495 1.28193 1.28726 1.29353 Alpha virt. eigenvalues -- 1.30847 1.30973 1.32513 1.32624 1.33552 Alpha virt. eigenvalues -- 1.34105 1.35294 1.35761 1.37515 1.37989 Alpha virt. eigenvalues -- 1.38318 1.40077 1.40236 1.41180 1.41971 Alpha virt. eigenvalues -- 1.42543 1.43318 1.44936 1.45383 1.45701 Alpha virt. eigenvalues -- 1.46109 1.47125 1.47594 1.47770 1.49192 Alpha virt. eigenvalues -- 1.49959 1.50288 1.51599 1.52160 1.53256 Alpha virt. eigenvalues -- 1.53772 1.54005 1.54748 1.55540 1.56099 Alpha virt. eigenvalues -- 1.56622 1.56708 1.58497 1.58763 1.59230 Alpha virt. eigenvalues -- 1.60312 1.60969 1.61182 1.61997 1.62087 Alpha virt. eigenvalues -- 1.63054 1.63554 1.64201 1.64332 1.65458 Alpha virt. eigenvalues -- 1.66062 1.66607 1.67826 1.68242 1.69092 Alpha virt. eigenvalues -- 1.69334 1.70414 1.70701 1.71690 1.72873 Alpha virt. eigenvalues -- 1.73630 1.74198 1.75776 1.76801 1.77485 Alpha virt. eigenvalues -- 1.78681 1.79215 1.80287 1.80532 1.81579 Alpha virt. eigenvalues -- 1.82364 1.83172 1.84502 1.85870 1.86083 Alpha virt. eigenvalues -- 1.86437 1.87037 1.87328 1.88006 1.89056 Alpha virt. eigenvalues -- 1.90347 1.91512 1.92305 1.93261 1.93829 Alpha virt. eigenvalues -- 1.95216 1.96589 1.96696 1.97057 1.99143 Alpha virt. eigenvalues -- 1.99774 2.02214 2.03461 2.03746 2.05384 Alpha virt. eigenvalues -- 2.06337 2.06832 2.07541 2.09425 2.09853 Alpha virt. eigenvalues -- 2.11364 2.11448 2.12007 2.13278 2.13817 Alpha virt. eigenvalues -- 2.14350 2.15233 2.15916 2.16428 2.16951 Alpha virt. eigenvalues -- 2.19142 2.20473 2.22839 2.23346 2.24003 Alpha virt. eigenvalues -- 2.25034 2.26469 2.26865 2.28118 2.29600 Alpha virt. eigenvalues -- 2.31226 2.31442 2.33312 2.33986 2.35421 Alpha virt. eigenvalues -- 2.37801 2.38238 2.39662 2.40442 2.40934 Alpha virt. eigenvalues -- 2.43757 2.45198 2.46828 2.47500 2.49885 Alpha virt. eigenvalues -- 2.50429 2.53525 2.54213 2.57501 2.59055 Alpha virt. eigenvalues -- 2.61275 2.62143 2.66975 2.67702 2.70865 Alpha virt. eigenvalues -- 2.72328 2.75195 2.75994 2.77044 2.79162 Alpha virt. eigenvalues -- 2.82954 2.86763 2.90382 2.92425 2.94529 Alpha virt. eigenvalues -- 2.97924 3.00748 3.02056 3.02661 3.07359 Alpha virt. eigenvalues -- 3.08043 3.09942 3.11094 3.14280 3.15843 Alpha virt. eigenvalues -- 3.18459 3.19282 3.20631 3.23826 3.25874 Alpha virt. eigenvalues -- 3.27043 3.30251 3.30534 3.33047 3.33572 Alpha virt. eigenvalues -- 3.35067 3.36762 3.37433 3.38046 3.39330 Alpha virt. eigenvalues -- 3.41811 3.43238 3.43850 3.44686 3.45247 Alpha virt. eigenvalues -- 3.46126 3.46356 3.47790 3.49101 3.50489 Alpha virt. eigenvalues -- 3.51658 3.52757 3.54568 3.54949 3.56767 Alpha virt. eigenvalues -- 3.57335 3.57883 3.59046 3.59520 3.61691 Alpha virt. eigenvalues -- 3.62017 3.63689 3.64136 3.65302 3.66632 Alpha virt. eigenvalues -- 3.67842 3.68297 3.69556 3.69878 3.71958 Alpha virt. eigenvalues -- 3.73068 3.73097 3.74620 3.75403 3.76105 Alpha virt. eigenvalues -- 3.78103 3.79299 3.80913 3.82201 3.83282 Alpha virt. eigenvalues -- 3.83649 3.84936 3.86217 3.87133 3.87502 Alpha virt. eigenvalues -- 3.88737 3.90870 3.91123 3.93104 3.94064 Alpha virt. eigenvalues -- 3.95361 3.96666 3.97324 3.98708 4.00174 Alpha virt. eigenvalues -- 4.01163 4.02463 4.03829 4.05717 4.06164 Alpha virt. eigenvalues -- 4.06869 4.08103 4.09671 4.10058 4.11471 Alpha virt. eigenvalues -- 4.12947 4.13856 4.14322 4.15471 4.18479 Alpha virt. eigenvalues -- 4.20405 4.20576 4.21278 4.21390 4.23152 Alpha virt. eigenvalues -- 4.23999 4.26881 4.27414 4.28900 4.29314 Alpha virt. eigenvalues -- 4.30451 4.32376 4.35894 4.37896 4.39806 Alpha virt. eigenvalues -- 4.41468 4.41962 4.43629 4.44347 4.46924 Alpha virt. eigenvalues -- 4.47188 4.49435 4.50429 4.51965 4.53160 Alpha virt. eigenvalues -- 4.54837 4.55329 4.56710 4.57953 4.58838 Alpha virt. eigenvalues -- 4.60577 4.61651 4.62514 4.63557 4.64867 Alpha virt. eigenvalues -- 4.66820 4.67897 4.68469 4.70447 4.71567 Alpha virt. eigenvalues -- 4.73486 4.74415 4.76097 4.78295 4.78848 Alpha virt. eigenvalues -- 4.80479 4.81848 4.84254 4.86524 4.87523 Alpha virt. eigenvalues -- 4.89225 4.90546 4.91979 4.92746 4.94103 Alpha virt. eigenvalues -- 4.97770 4.99470 5.00861 5.02718 5.04928 Alpha virt. eigenvalues -- 5.05438 5.06633 5.07786 5.09837 5.10702 Alpha virt. eigenvalues -- 5.11516 5.14610 5.15465 5.16276 5.18655 Alpha virt. eigenvalues -- 5.20448 5.20715 5.21873 5.24054 5.25001 Alpha virt. eigenvalues -- 5.25555 5.26648 5.27838 5.29430 5.30773 Alpha virt. eigenvalues -- 5.32263 5.33032 5.34606 5.36811 5.37508 Alpha virt. eigenvalues -- 5.40732 5.41161 5.43160 5.46496 5.49825 Alpha virt. eigenvalues -- 5.52634 5.53076 5.53677 5.55494 5.58824 Alpha virt. eigenvalues -- 5.60839 5.62164 5.65206 5.66309 5.71705 Alpha virt. eigenvalues -- 5.75849 5.79483 5.82462 5.84548 5.86870 Alpha virt. eigenvalues -- 5.88896 5.92158 5.94054 5.95979 5.99374 Alpha virt. eigenvalues -- 6.01159 6.02512 6.04137 6.05443 6.07861 Alpha virt. eigenvalues -- 6.11122 6.12989 6.23664 6.31123 6.34867 Alpha virt. eigenvalues -- 6.37258 6.40482 6.49133 6.50649 6.51349 Alpha virt. eigenvalues -- 6.54725 6.59883 6.63618 6.67028 6.68848 Alpha virt. eigenvalues -- 6.70793 6.73105 6.74901 6.81311 6.85695 Alpha virt. eigenvalues -- 6.95030 6.97106 6.98915 7.03491 7.05062 Alpha virt. eigenvalues -- 7.13881 7.16350 7.22813 7.34715 7.43236 Alpha virt. eigenvalues -- 7.54100 7.66552 7.79903 7.87418 8.26206 Alpha virt. eigenvalues -- 8.43862 15.48634 15.79726 16.51137 17.10114 Alpha virt. eigenvalues -- 17.62880 17.93863 18.95783 19.74599 Beta occ. eigenvalues -- -19.30522 -19.30479 -10.34731 -10.28840 -10.27707 Beta occ. eigenvalues -- -10.27605 -10.27513 -10.26744 -1.22987 -1.01872 Beta occ. eigenvalues -- -0.89245 -0.85222 -0.79176 -0.78753 -0.67396 Beta occ. eigenvalues -- -0.64438 -0.60541 -0.56975 -0.55731 -0.53614 Beta occ. eigenvalues -- -0.50854 -0.49562 -0.48997 -0.47709 -0.47015 Beta occ. eigenvalues -- -0.46348 -0.44752 -0.43882 -0.42254 -0.40582 Beta occ. eigenvalues -- -0.38127 -0.34922 Beta virt. eigenvalues -- 0.02577 0.03113 0.03590 0.04106 0.04181 Beta virt. eigenvalues -- 0.05468 0.05535 0.05869 0.06389 0.06588 Beta virt. eigenvalues -- 0.07607 0.08121 0.08399 0.08581 0.10259 Beta virt. eigenvalues -- 0.10935 0.11227 0.11647 0.12237 0.12634 Beta virt. eigenvalues -- 0.12829 0.13202 0.13887 0.14139 0.14533 Beta virt. eigenvalues -- 0.14928 0.15209 0.15731 0.16081 0.16422 Beta virt. eigenvalues -- 0.16941 0.17741 0.17874 0.18536 0.19124 Beta virt. eigenvalues -- 0.19375 0.20175 0.20798 0.21296 0.22084 Beta virt. eigenvalues -- 0.22570 0.22712 0.23947 0.24272 0.24498 Beta virt. eigenvalues -- 0.25104 0.25440 0.25738 0.26523 0.27348 Beta virt. eigenvalues -- 0.27947 0.28055 0.28652 0.29327 0.29904 Beta virt. eigenvalues -- 0.30340 0.31057 0.31304 0.31752 0.32392 Beta virt. eigenvalues -- 0.33440 0.33707 0.33872 0.34802 0.35036 Beta virt. eigenvalues -- 0.35698 0.35880 0.36143 0.36712 0.37033 Beta virt. eigenvalues -- 0.37263 0.37653 0.38407 0.38468 0.38908 Beta virt. eigenvalues -- 0.38970 0.39325 0.40123 0.40405 0.41331 Beta virt. eigenvalues -- 0.41471 0.41597 0.42067 0.42776 0.43063 Beta virt. eigenvalues -- 0.43705 0.44200 0.44399 0.44746 0.45313 Beta virt. eigenvalues -- 0.45874 0.46446 0.46722 0.47214 0.47791 Beta virt. eigenvalues -- 0.48061 0.48368 0.49113 0.49491 0.49737 Beta virt. eigenvalues -- 0.49902 0.50672 0.50837 0.51270 0.52213 Beta virt. eigenvalues -- 0.52545 0.53385 0.53633 0.53839 0.54425 Beta virt. eigenvalues -- 0.55012 0.56088 0.56407 0.57402 0.57773 Beta virt. eigenvalues -- 0.57864 0.58463 0.58815 0.60571 0.60893 Beta virt. eigenvalues -- 0.61004 0.61962 0.62212 0.63230 0.63557 Beta virt. eigenvalues -- 0.64608 0.65465 0.66568 0.67641 0.68648 Beta virt. eigenvalues -- 0.68912 0.69390 0.69773 0.70245 0.70911 Beta virt. eigenvalues -- 0.71203 0.72366 0.73868 0.74080 0.75658 Beta virt. eigenvalues -- 0.75833 0.75996 0.76753 0.77190 0.77982 Beta virt. eigenvalues -- 0.78630 0.78899 0.79902 0.80237 0.81053 Beta virt. eigenvalues -- 0.81475 0.81942 0.82710 0.83640 0.84362 Beta virt. eigenvalues -- 0.84653 0.85535 0.85698 0.86426 0.87276 Beta virt. eigenvalues -- 0.87811 0.88321 0.88545 0.88988 0.89565 Beta virt. eigenvalues -- 0.89841 0.90746 0.91518 0.92326 0.92482 Beta virt. eigenvalues -- 0.93096 0.94040 0.94348 0.95006 0.95686 Beta virt. eigenvalues -- 0.96042 0.96969 0.97855 0.98104 0.98844 Beta virt. eigenvalues -- 0.99579 0.99860 1.01185 1.01771 1.02160 Beta virt. eigenvalues -- 1.02766 1.02925 1.03058 1.04265 1.04588 Beta virt. eigenvalues -- 1.04785 1.05734 1.06761 1.07290 1.07718 Beta virt. eigenvalues -- 1.08397 1.09154 1.09500 1.10176 1.10899 Beta virt. eigenvalues -- 1.11271 1.12035 1.12551 1.13270 1.14592 Beta virt. eigenvalues -- 1.15005 1.15688 1.16216 1.16930 1.17731 Beta virt. eigenvalues -- 1.18364 1.19449 1.20001 1.20653 1.21136 Beta virt. eigenvalues -- 1.21305 1.22477 1.22863 1.24065 1.24754 Beta virt. eigenvalues -- 1.25160 1.26301 1.27504 1.28267 1.28795 Beta virt. eigenvalues -- 1.29428 1.30881 1.31005 1.32457 1.32683 Beta virt. eigenvalues -- 1.33571 1.34174 1.35288 1.35790 1.37594 Beta virt. eigenvalues -- 1.37968 1.38340 1.40159 1.40310 1.41466 Beta virt. eigenvalues -- 1.41999 1.42586 1.43466 1.44996 1.45429 Beta virt. eigenvalues -- 1.45843 1.46179 1.47149 1.47683 1.47869 Beta virt. eigenvalues -- 1.49348 1.49982 1.50382 1.51629 1.52410 Beta virt. eigenvalues -- 1.53332 1.53867 1.54079 1.54768 1.55627 Beta virt. eigenvalues -- 1.56300 1.56677 1.56865 1.58558 1.58841 Beta virt. eigenvalues -- 1.59290 1.60541 1.61152 1.61266 1.62074 Beta virt. eigenvalues -- 1.62203 1.63236 1.63667 1.64258 1.64562 Beta virt. eigenvalues -- 1.65519 1.66235 1.66627 1.67955 1.68350 Beta virt. eigenvalues -- 1.69139 1.69515 1.70465 1.70884 1.71842 Beta virt. eigenvalues -- 1.72965 1.73879 1.74552 1.76163 1.76908 Beta virt. eigenvalues -- 1.77578 1.78763 1.79276 1.80406 1.80658 Beta virt. eigenvalues -- 1.81669 1.82574 1.83222 1.84796 1.86043 Beta virt. eigenvalues -- 1.86214 1.86533 1.87127 1.87475 1.88240 Beta virt. eigenvalues -- 1.89371 1.90535 1.91597 1.92362 1.93345 Beta virt. eigenvalues -- 1.93973 1.95337 1.96753 1.97056 1.97227 Beta virt. eigenvalues -- 1.99255 1.99928 2.02315 2.03543 2.03905 Beta virt. eigenvalues -- 2.05517 2.06451 2.06964 2.07693 2.09716 Beta virt. eigenvalues -- 2.10068 2.11425 2.11653 2.12099 2.13566 Beta virt. eigenvalues -- 2.13842 2.14396 2.15384 2.16049 2.16843 Beta virt. eigenvalues -- 2.17151 2.19243 2.20601 2.22958 2.23504 Beta virt. eigenvalues -- 2.24236 2.25183 2.26629 2.26980 2.28233 Beta virt. eigenvalues -- 2.29729 2.31557 2.31680 2.33434 2.34319 Beta virt. eigenvalues -- 2.35705 2.37867 2.38326 2.39745 2.40537 Beta virt. eigenvalues -- 2.41010 2.43936 2.45265 2.47049 2.47824 Beta virt. eigenvalues -- 2.49930 2.50513 2.53704 2.54298 2.57614 Beta virt. eigenvalues -- 2.59402 2.61321 2.62368 2.67025 2.67922 Beta virt. eigenvalues -- 2.70914 2.72543 2.75257 2.76091 2.77353 Beta virt. eigenvalues -- 2.79218 2.82994 2.86964 2.90588 2.92785 Beta virt. eigenvalues -- 2.94752 2.98193 3.01536 3.02126 3.02788 Beta virt. eigenvalues -- 3.08275 3.09856 3.10355 3.11236 3.14856 Beta virt. eigenvalues -- 3.16125 3.19036 3.19613 3.21355 3.24173 Beta virt. eigenvalues -- 3.26276 3.27441 3.30609 3.31092 3.33466 Beta virt. eigenvalues -- 3.34346 3.35201 3.37249 3.38220 3.38447 Beta virt. eigenvalues -- 3.39886 3.42036 3.43684 3.44028 3.44843 Beta virt. eigenvalues -- 3.45806 3.46336 3.46939 3.48245 3.49330 Beta virt. eigenvalues -- 3.51196 3.52327 3.53155 3.54992 3.55588 Beta virt. eigenvalues -- 3.56904 3.57875 3.58050 3.59270 3.59655 Beta virt. eigenvalues -- 3.61814 3.62403 3.64050 3.64570 3.65647 Beta virt. eigenvalues -- 3.66883 3.68419 3.68698 3.69977 3.70316 Beta virt. eigenvalues -- 3.72197 3.73364 3.73859 3.74851 3.75821 Beta virt. eigenvalues -- 3.77060 3.78451 3.79900 3.81266 3.82457 Beta virt. eigenvalues -- 3.83731 3.84321 3.85298 3.86525 3.87628 Beta virt. eigenvalues -- 3.88059 3.89204 3.91376 3.91609 3.93600 Beta virt. eigenvalues -- 3.94404 3.95813 3.97035 3.98001 3.99226 Beta virt. eigenvalues -- 4.00480 4.01492 4.02801 4.03955 4.05938 Beta virt. eigenvalues -- 4.06274 4.07266 4.08468 4.10027 4.10310 Beta virt. eigenvalues -- 4.12066 4.13253 4.14068 4.14589 4.16319 Beta virt. eigenvalues -- 4.18918 4.20529 4.21060 4.21591 4.21716 Beta virt. eigenvalues -- 4.23472 4.24220 4.27036 4.27654 4.29286 Beta virt. eigenvalues -- 4.29453 4.30830 4.32657 4.36239 4.38364 Beta virt. eigenvalues -- 4.40006 4.41600 4.42352 4.43993 4.44641 Beta virt. eigenvalues -- 4.47170 4.47429 4.49749 4.50642 4.52384 Beta virt. eigenvalues -- 4.53354 4.55196 4.55709 4.56852 4.58216 Beta virt. eigenvalues -- 4.59086 4.60941 4.61893 4.62816 4.63650 Beta virt. eigenvalues -- 4.65287 4.66944 4.67993 4.68691 4.70689 Beta virt. eigenvalues -- 4.71834 4.73767 4.74651 4.76375 4.78530 Beta virt. eigenvalues -- 4.78951 4.80720 4.82251 4.84455 4.86771 Beta virt. eigenvalues -- 4.87648 4.89411 4.90936 4.92132 4.93011 Beta virt. eigenvalues -- 4.94256 4.98281 4.99734 5.01228 5.02978 Beta virt. eigenvalues -- 5.05134 5.05543 5.07038 5.07871 5.10461 Beta virt. eigenvalues -- 5.11159 5.11799 5.14854 5.15779 5.16594 Beta virt. eigenvalues -- 5.18844 5.20694 5.20863 5.22092 5.24249 Beta virt. eigenvalues -- 5.25475 5.25753 5.26881 5.28326 5.29567 Beta virt. eigenvalues -- 5.31001 5.32378 5.33217 5.34755 5.37129 Beta virt. eigenvalues -- 5.37892 5.40885 5.41285 5.43347 5.46666 Beta virt. eigenvalues -- 5.49911 5.52939 5.53368 5.53871 5.55644 Beta virt. eigenvalues -- 5.59098 5.61172 5.62246 5.65332 5.66566 Beta virt. eigenvalues -- 5.71807 5.76364 5.79757 5.82561 5.84832 Beta virt. eigenvalues -- 5.87105 5.88993 5.92347 5.94229 5.96015 Beta virt. eigenvalues -- 5.99495 6.01446 6.02947 6.04396 6.05606 Beta virt. eigenvalues -- 6.08023 6.11260 6.13058 6.23676 6.31433 Beta virt. eigenvalues -- 6.35058 6.37475 6.40582 6.49239 6.50659 Beta virt. eigenvalues -- 6.51605 6.54816 6.59933 6.63644 6.67058 Beta virt. eigenvalues -- 6.68865 6.70885 6.73122 6.74925 6.81312 Beta virt. eigenvalues -- 6.85702 6.95034 6.97114 6.98917 7.03497 Beta virt. eigenvalues -- 7.05063 7.13888 7.16354 7.22820 7.34720 Beta virt. eigenvalues -- 7.43238 7.54103 7.66555 7.79909 7.87419 Beta virt. eigenvalues -- 8.26210 8.43864 15.48642 15.79859 16.52511 Beta virt. eigenvalues -- 17.10157 17.62952 17.93885 18.96022 19.74849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.450352 0.516969 0.013246 -0.025878 -0.086382 -0.067779 2 C 0.516969 7.065550 0.462601 0.411113 -0.563029 -0.044496 3 H 0.013246 0.462601 0.364689 -0.009715 0.002756 -0.022711 4 H -0.025878 0.411113 -0.009715 0.414031 -0.088693 0.023808 5 C -0.086382 -0.563029 0.002756 -0.088693 6.365580 -0.686861 6 C -0.067779 -0.044496 -0.022711 0.023808 -0.686861 6.408153 7 H -0.014787 -0.032451 -0.009131 0.004165 -0.081426 0.556503 8 H -0.044625 -0.110213 -0.008025 -0.002456 -0.118633 0.458326 9 C 0.015760 -0.010796 0.002412 -0.004582 0.122764 -0.291158 10 H -0.000811 -0.011969 0.000672 -0.000607 0.071784 -0.007088 11 C 0.002852 0.005810 -0.000359 0.001293 -0.052386 0.040197 12 H 0.000330 0.000616 0.000031 0.000030 -0.003346 -0.006434 13 H 0.000395 0.001627 0.000121 0.000080 -0.001809 -0.003552 14 H 0.000091 0.000966 -0.000058 0.000086 -0.001850 -0.004012 15 C -0.006394 -0.070153 -0.017464 -0.036411 -0.477405 -0.010040 16 H -0.005556 -0.041821 -0.002281 -0.002393 0.054954 0.003144 17 H 0.001138 0.011115 0.001623 -0.004100 -0.069645 -0.069178 18 H -0.002248 -0.038379 -0.005648 -0.008017 -0.091573 0.012398 19 O 0.036252 0.082222 -0.001308 -0.004284 -0.437027 0.083954 20 O -0.009902 -0.041840 -0.004319 0.005881 -0.189896 0.052629 21 H 0.005787 0.033269 -0.000694 0.009270 -0.022803 -0.003722 7 8 9 10 11 12 1 H -0.014787 -0.044625 0.015760 -0.000811 0.002852 0.000330 2 C -0.032451 -0.110213 -0.010796 -0.011969 0.005810 0.000616 3 H -0.009131 -0.008025 0.002412 0.000672 -0.000359 0.000031 4 H 0.004165 -0.002456 -0.004582 -0.000607 0.001293 0.000030 5 C -0.081426 -0.118633 0.122764 0.071784 -0.052386 -0.003346 6 C 0.556503 0.458326 -0.291158 -0.007088 0.040197 -0.006434 7 H 0.462766 0.023070 -0.155438 0.020193 0.007180 -0.000452 8 H 0.023070 0.521396 -0.114938 -0.006169 -0.026519 -0.003275 9 C -0.155438 -0.114938 7.189205 0.133962 -0.198573 -0.007832 10 H 0.020193 -0.006169 0.133962 0.535069 -0.058557 -0.000208 11 C 0.007180 -0.026519 -0.198573 -0.058557 6.112614 0.392997 12 H -0.000452 -0.003275 -0.007832 -0.000208 0.392997 0.352693 13 H -0.001678 -0.002430 -0.023316 -0.006150 0.395647 0.014264 14 H -0.002852 0.000756 -0.025550 -0.017733 0.420118 -0.005590 15 C 0.001310 0.043444 -0.010694 -0.044213 -0.003927 0.001637 16 H -0.001860 0.009252 -0.013589 -0.000423 -0.000226 0.000297 17 H -0.004486 0.001116 -0.018486 -0.003169 -0.003851 -0.000286 18 H 0.001570 0.003710 0.023008 -0.001188 -0.002264 -0.000044 19 O -0.008939 0.009387 -0.001358 -0.031740 -0.004673 0.000848 20 O 0.004641 0.004273 -0.013072 0.004442 -0.000886 -0.000231 21 H 0.000364 -0.002015 0.001663 0.001181 0.000235 -0.000001 13 14 15 16 17 18 1 H 0.000395 0.000091 -0.006394 -0.005556 0.001138 -0.002248 2 C 0.001627 0.000966 -0.070153 -0.041821 0.011115 -0.038379 3 H 0.000121 -0.000058 -0.017464 -0.002281 0.001623 -0.005648 4 H 0.000080 0.000086 -0.036411 -0.002393 -0.004100 -0.008017 5 C -0.001809 -0.001850 -0.477405 0.054954 -0.069645 -0.091573 6 C -0.003552 -0.004012 -0.010040 0.003144 -0.069178 0.012398 7 H -0.001678 -0.002852 0.001310 -0.001860 -0.004486 0.001570 8 H -0.002430 0.000756 0.043444 0.009252 0.001116 0.003710 9 C -0.023316 -0.025550 -0.010694 -0.013589 -0.018486 0.023008 10 H -0.006150 -0.017733 -0.044213 -0.000423 -0.003169 -0.001188 11 C 0.395647 0.420118 -0.003927 -0.000226 -0.003851 -0.002264 12 H 0.014264 -0.005590 0.001637 0.000297 -0.000286 -0.000044 13 H 0.344372 -0.000702 -0.000055 -0.000047 -0.000200 -0.000031 14 H -0.000702 0.353386 0.001464 0.000098 0.000574 -0.000199 15 C -0.000055 0.001464 6.600425 0.357676 0.448730 0.443152 16 H -0.000047 0.000098 0.357676 0.399808 -0.012824 -0.018100 17 H -0.000200 0.000574 0.448730 -0.012824 0.433571 -0.019759 18 H -0.000031 -0.000199 0.443152 -0.018100 -0.019759 0.414095 19 O 0.000210 -0.000030 0.101060 -0.007268 0.035646 0.005303 20 O -0.000083 -0.000012 0.034766 0.009804 -0.012748 0.002846 21 H 0.000007 0.000009 -0.005595 -0.001705 -0.000376 0.001436 19 20 21 1 H 0.036252 -0.009902 0.005787 2 C 0.082222 -0.041840 0.033269 3 H -0.001308 -0.004319 -0.000694 4 H -0.004284 0.005881 0.009270 5 C -0.437027 -0.189896 -0.022803 6 C 0.083954 0.052629 -0.003722 7 H -0.008939 0.004641 0.000364 8 H 0.009387 0.004273 -0.002015 9 C -0.001358 -0.013072 0.001663 10 H -0.031740 0.004442 0.001181 11 C -0.004673 -0.000886 0.000235 12 H 0.000848 -0.000231 -0.000001 13 H 0.000210 -0.000083 0.000007 14 H -0.000030 -0.000012 0.000009 15 C 0.101060 0.034766 -0.005595 16 H -0.007268 0.009804 -0.001705 17 H 0.035646 -0.012748 -0.000376 18 H 0.005303 0.002846 0.001436 19 O 8.906309 -0.187696 0.018805 20 O -0.187696 8.513577 0.178639 21 H 0.018805 0.178639 0.626545 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002547 -0.004513 -0.002054 0.001793 0.009562 -0.006604 2 C -0.004513 0.014634 -0.000144 0.003080 -0.008826 0.003545 3 H -0.002054 -0.000144 -0.000525 0.002009 -0.000453 0.000000 4 H 0.001793 0.003080 0.002009 -0.008437 -0.004268 0.004573 5 C 0.009562 -0.008826 -0.000453 -0.004268 0.029950 -0.012206 6 C -0.006604 0.003545 0.000000 0.004573 -0.012206 -0.042238 7 H -0.002860 0.000397 0.000397 0.001022 -0.012953 0.023115 8 H 0.002780 -0.002439 0.000186 -0.000826 0.003055 0.012558 9 C 0.000672 -0.009571 -0.001021 -0.000308 0.009783 -0.059971 10 H 0.000152 -0.000441 -0.000088 -0.000066 0.007265 0.004992 11 C 0.000454 0.000933 0.000274 -0.000361 0.000901 0.025232 12 H 0.000054 0.000065 -0.000008 -0.000033 0.000335 0.004488 13 H 0.000042 -0.000089 0.000049 -0.000044 0.001418 0.001173 14 H 0.000008 0.000102 -0.000014 0.000003 -0.001171 0.002495 15 C -0.001926 0.002893 0.000545 0.001526 -0.011938 0.012098 16 H 0.000305 0.001147 0.000406 -0.000721 -0.003859 0.000210 17 H -0.000460 0.001267 0.000354 -0.000359 -0.003500 0.006489 18 H 0.000742 -0.003867 -0.000470 0.000589 0.010530 -0.009920 19 O -0.000231 0.000388 0.000134 -0.000311 -0.002373 0.002611 20 O -0.001261 0.000703 -0.000032 0.001188 -0.000739 0.001583 21 H 0.000281 -0.000316 0.000000 -0.000329 0.000102 -0.000256 7 8 9 10 11 12 1 H -0.002860 0.002780 0.000672 0.000152 0.000454 0.000054 2 C 0.000397 -0.002439 -0.009571 -0.000441 0.000933 0.000065 3 H 0.000397 0.000186 -0.001021 -0.000088 0.000274 -0.000008 4 H 0.001022 -0.000826 -0.000308 -0.000066 -0.000361 -0.000033 5 C -0.012953 0.003055 0.009783 0.007265 0.000901 0.000335 6 C 0.023115 0.012558 -0.059971 0.004992 0.025232 0.004488 7 H 0.031811 -0.003107 -0.038498 0.002458 0.002136 0.001115 8 H -0.003107 0.028906 0.022895 0.001234 0.001051 0.000925 9 C -0.038498 0.022895 1.331171 -0.060243 -0.088529 -0.014877 10 H 0.002458 0.001234 -0.060243 -0.072570 0.008066 0.000269 11 C 0.002136 0.001051 -0.088529 0.008066 -0.032738 0.003931 12 H 0.001115 0.000925 -0.014877 0.000269 0.003931 0.009009 13 H -0.001050 -0.000660 -0.011442 0.001333 0.020880 -0.000980 14 H 0.000524 -0.000208 0.000185 -0.001227 0.000590 0.002930 15 C 0.004823 0.000671 -0.017090 -0.004377 -0.000071 -0.000341 16 H -0.000203 -0.000349 0.001658 -0.000085 -0.000596 -0.000104 17 H 0.001831 -0.000331 -0.015246 -0.001708 0.000749 0.000054 18 H -0.002071 0.000327 0.013466 0.000424 -0.000482 0.000038 19 O 0.001387 -0.000509 -0.007597 0.001436 -0.000412 0.000007 20 O 0.000340 0.000123 -0.001123 -0.000523 -0.000095 -0.000024 21 H -0.000082 0.000023 0.000236 0.000146 0.000023 0.000006 13 14 15 16 17 18 1 H 0.000042 0.000008 -0.001926 0.000305 -0.000460 0.000742 2 C -0.000089 0.000102 0.002893 0.001147 0.001267 -0.003867 3 H 0.000049 -0.000014 0.000545 0.000406 0.000354 -0.000470 4 H -0.000044 0.000003 0.001526 -0.000721 -0.000359 0.000589 5 C 0.001418 -0.001171 -0.011938 -0.003859 -0.003500 0.010530 6 C 0.001173 0.002495 0.012098 0.000210 0.006489 -0.009920 7 H -0.001050 0.000524 0.004823 -0.000203 0.001831 -0.002071 8 H -0.000660 -0.000208 0.000671 -0.000349 -0.000331 0.000327 9 C -0.011442 0.000185 -0.017090 0.001658 -0.015246 0.013466 10 H 0.001333 -0.001227 -0.004377 -0.000085 -0.001708 0.000424 11 C 0.020880 0.000590 -0.000071 -0.000596 0.000749 -0.000482 12 H -0.000980 0.002930 -0.000341 -0.000104 0.000054 0.000038 13 H 0.036696 -0.004379 -0.000473 0.000036 -0.000488 0.000076 14 H -0.004379 0.006691 0.000722 -0.000076 0.000596 -0.000100 15 C -0.000473 0.000722 0.034080 0.004107 0.005538 -0.014093 16 H 0.000036 -0.000076 0.004107 -0.001752 -0.000227 -0.000271 17 H -0.000488 0.000596 0.005538 -0.000227 -0.000870 -0.004445 18 H 0.000076 -0.000100 -0.014093 -0.000271 -0.004445 0.011628 19 O -0.000275 0.000115 -0.001409 -0.000145 -0.001021 0.000992 20 O -0.000036 0.000040 0.000749 0.000168 0.000911 -0.001734 21 H 0.000016 -0.000014 -0.000268 -0.000021 -0.000206 0.000430 19 20 21 1 H -0.000231 -0.001261 0.000281 2 C 0.000388 0.000703 -0.000316 3 H 0.000134 -0.000032 0.000000 4 H -0.000311 0.001188 -0.000329 5 C -0.002373 -0.000739 0.000102 6 C 0.002611 0.001583 -0.000256 7 H 0.001387 0.000340 -0.000082 8 H -0.000509 0.000123 0.000023 9 C -0.007597 -0.001123 0.000236 10 H 0.001436 -0.000523 0.000146 11 C -0.000412 -0.000095 0.000023 12 H 0.000007 -0.000024 0.000006 13 H -0.000275 -0.000036 0.000016 14 H 0.000115 0.000040 -0.000014 15 C -0.001409 0.000749 -0.000268 16 H -0.000145 0.000168 -0.000021 17 H -0.001021 0.000911 -0.000206 18 H 0.000992 -0.001734 0.000430 19 O 0.002835 -0.001298 0.000544 20 O -0.001298 0.001824 -0.000393 21 H 0.000544 -0.000393 0.000210 Mulliken charges and spin densities: 1 2 1 H 0.221191 -0.000516 2 C -1.626712 -0.001051 3 H 0.233560 -0.000455 4 H 0.317381 -0.000278 5 C 2.354926 0.010613 6 C -0.422080 -0.026035 7 H 0.231737 0.010530 8 H 0.364569 0.066304 9 C -0.599395 1.054552 10 H 0.422720 -0.113555 11 C -1.026721 -0.058063 12 H 0.263956 0.006858 13 H 0.283331 0.041800 14 H 0.281039 0.007813 15 C -1.351311 0.015767 16 H 0.273061 -0.000372 17 H 0.285596 -0.011073 18 H 0.279932 0.001790 19 O -0.595672 -0.005133 20 O -0.350811 0.000371 21 H 0.159701 0.000132 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.854579 -0.002300 5 C 2.354926 0.010613 6 C 0.174226 0.050799 9 C -0.176675 0.940998 11 C -0.198395 -0.001592 15 C -0.512722 0.006112 19 O -0.595672 -0.005133 20 O -0.191110 0.000503 APT charges: 1 1 H -0.011010 2 C -0.036837 3 H 0.005364 4 H -0.003283 5 C 0.479537 6 C 0.047538 7 H -0.023659 8 H -0.040295 9 C -0.003008 10 H 0.016429 11 C 0.074177 12 H -0.020014 13 H -0.032398 14 H -0.017360 15 C -0.041157 16 H 0.000553 17 H 0.006177 18 H 0.007967 19 O -0.324977 20 O -0.322080 21 H 0.238335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.045766 5 C 0.479537 6 C -0.016416 9 C 0.013421 11 C 0.004405 15 C -0.026460 19 O -0.324977 20 O -0.083744 Electronic spatial extent (au): = 1239.3082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1127 Y= 1.6505 Z= -0.7959 Tot= 1.8358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9721 YY= -52.4370 ZZ= -50.4465 XY= -0.9212 XZ= 2.9846 YZ= 0.7435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9797 YY= -2.4851 ZZ= -0.4946 XY= -0.9212 XZ= 2.9846 YZ= 0.7435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9854 YYY= -4.1402 ZZZ= -6.1033 XYY= -0.5266 XXY= -6.4963 XXZ= -11.5302 XZZ= -9.0428 YZZ= -4.0670 YYZ= 0.2017 XYZ= -4.5581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.9430 YYYY= -313.2118 ZZZZ= -240.0537 XXXY= 25.4728 XXXZ= 36.3604 YYYX= 11.6936 YYYZ= 6.5706 ZZZX= 5.5194 ZZZY= 2.5235 XXYY= -234.3095 XXZZ= -212.1687 YYZZ= -91.7233 XXYZ= 13.5431 YYXZ= 9.5128 ZZXY= 9.6066 N-N= 4.102461959287D+02 E-N=-1.723142443635D+03 KE= 3.844604847451D+02 Exact polarizability: 100.769 0.424 80.134 0.080 -1.638 78.002 Approx polarizability: 94.924 2.750 87.539 -0.709 -0.923 85.368 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03752 0.01339 0.01252 2 C(13) -0.00129 -1.45029 -0.51750 -0.48377 3 H(1) 0.00007 0.30350 0.10830 0.10124 4 H(1) -0.00007 -0.30966 -0.11050 -0.10329 5 C(13) 0.00906 10.18506 3.63428 3.39737 6 C(13) -0.02671 -30.02485 -10.71361 -10.01521 7 H(1) 0.00874 39.04521 13.93230 13.02408 8 H(1) 0.02587 115.61713 41.25507 38.56572 9 C(13) 0.04282 48.13875 17.17710 16.05736 10 H(1) -0.01286 -57.47184 -20.50738 -19.17054 11 C(13) -0.02683 -30.16407 -10.76329 -10.06165 12 H(1) 0.01204 53.82218 19.20509 17.95315 13 H(1) 0.02827 126.37291 45.09299 42.15347 14 H(1) 0.00321 14.36766 5.12674 4.79253 15 C(13) 0.00195 2.18858 0.78094 0.73003 16 H(1) -0.00005 -0.24551 -0.08761 -0.08189 17 H(1) 0.00063 2.81894 1.00587 0.94030 18 H(1) 0.00007 0.30087 0.10736 0.10036 19 O(17) 0.00047 -0.28230 -0.10073 -0.09417 20 O(17) 0.00084 -0.51140 -0.18248 -0.17058 21 H(1) 0.00001 0.02814 0.01004 0.00939 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002542 -0.001304 -0.001238 2 Atom 0.002349 -0.001948 -0.000400 3 Atom 0.001065 0.000755 -0.001820 4 Atom 0.002182 -0.001062 -0.001120 5 Atom 0.020490 -0.009788 -0.010703 6 Atom 0.000374 -0.002180 0.001806 7 Atom -0.006153 0.014178 -0.008024 8 Atom -0.001895 -0.002473 0.004368 9 Atom -0.553255 -0.418311 0.971566 10 Atom -0.058472 0.056211 0.002261 11 Atom 0.012393 -0.012635 0.000243 12 Atom 0.008953 -0.000028 -0.008925 13 Atom 0.009914 -0.009072 -0.000842 14 Atom 0.015336 -0.007629 -0.007707 15 Atom 0.006503 -0.002197 -0.004307 16 Atom 0.001009 0.000030 -0.001039 17 Atom 0.007197 -0.007680 0.000484 18 Atom 0.003450 -0.002361 -0.001089 19 Atom 0.005994 -0.002706 -0.003288 20 Atom 0.005786 -0.003023 -0.002762 21 Atom 0.002272 -0.001247 -0.001025 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002492 0.001401 -0.000874 2 Atom -0.002213 0.001337 -0.000152 3 Atom -0.002890 0.000160 -0.000257 4 Atom -0.001396 0.000153 -0.000142 5 Atom -0.002490 -0.001474 -0.001047 6 Atom -0.011599 0.010772 -0.004878 7 Atom -0.008272 0.000507 -0.004688 8 Atom -0.007795 0.007059 -0.008337 9 Atom -0.029391 -0.101636 0.458770 10 Atom 0.042791 -0.015393 -0.007521 11 Atom 0.004479 -0.006930 0.002432 12 Atom 0.012142 0.001743 0.000069 13 Atom 0.002666 -0.009437 -0.001496 14 Atom -0.005685 0.003908 0.000303 15 Atom -0.009429 -0.000957 -0.003359 16 Atom -0.003978 -0.003713 0.003245 17 Atom -0.001981 -0.011215 -0.000905 18 Atom -0.000856 -0.002685 -0.000041 19 Atom 0.001919 0.001975 -0.002079 20 Atom 0.001375 -0.000498 0.000171 21 Atom 0.000661 0.000705 0.000091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -1.366 -0.487 -0.456 0.3906 0.9023 0.1825 1 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 -0.3368 -0.0445 0.9405 Bcc 0.0043 2.272 0.811 0.758 0.8567 -0.4288 0.2865 Baa -0.0029 -0.396 -0.141 -0.132 0.4153 0.8946 -0.1647 2 C(13) Bbb -0.0007 -0.100 -0.036 -0.033 -0.2118 0.2712 0.9389 Bcc 0.0037 0.496 0.177 0.165 0.8847 -0.3551 0.3021 Baa -0.0020 -1.076 -0.384 -0.359 0.6200 0.6826 0.3870 3 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 -0.3015 -0.2481 0.9206 Bcc 0.0038 2.038 0.727 0.680 0.7244 -0.6874 0.0520 Baa -0.0016 -0.850 -0.303 -0.284 0.3357 0.9266 0.1695 4 H(1) Bbb -0.0011 -0.595 -0.212 -0.199 -0.1057 -0.1417 0.9842 Bcc 0.0027 1.446 0.516 0.482 0.9360 -0.3483 0.0504 Baa -0.0116 -1.557 -0.556 -0.519 0.0822 0.5804 0.8102 5 C(13) Bbb -0.0092 -1.228 -0.438 -0.410 0.0390 0.8105 -0.5845 Bcc 0.0208 2.785 0.994 0.929 0.9958 -0.0797 -0.0440 Baa -0.0138 -1.850 -0.660 -0.617 0.7340 0.5992 -0.3196 6 C(13) Bbb -0.0048 -0.639 -0.228 -0.213 -0.1800 0.6254 0.7593 Bcc 0.0186 2.489 0.888 0.830 0.6549 -0.4998 0.5669 Baa -0.0100 -5.362 -1.913 -1.788 0.6680 0.3547 0.6542 7 H(1) Bbb -0.0079 -4.205 -1.500 -1.403 -0.6703 -0.0949 0.7360 Bcc 0.0179 9.566 3.414 3.191 -0.3231 0.9302 -0.1743 Baa -0.0102 -5.420 -1.934 -1.808 0.6050 0.7811 0.1543 8 H(1) Bbb -0.0057 -3.064 -1.093 -1.022 -0.6176 0.3381 0.7101 Bcc 0.0159 8.484 3.027 2.830 0.5024 -0.5249 0.6870 Baa -0.5602 -75.179 -26.826 -25.077 0.9659 -0.2235 0.1310 9 C(13) Bbb -0.5558 -74.583 -26.613 -24.878 0.2513 0.9315 -0.2631 Bcc 1.1160 149.762 53.439 49.955 -0.0633 0.2870 0.9558 Baa -0.0747 -39.831 -14.213 -13.286 0.9410 -0.2986 0.1591 10 H(1) Bbb 0.0022 1.151 0.411 0.384 -0.0971 0.2122 0.9724 Bcc 0.0725 38.679 13.802 12.902 0.3241 0.9305 -0.1707 Baa -0.0144 -1.931 -0.689 -0.644 -0.2249 0.9384 -0.2625 11 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.3354 0.3275 0.8833 Bcc 0.0159 2.130 0.760 0.711 0.9149 0.1106 -0.3883 Baa -0.0097 -5.185 -1.850 -1.730 -0.3808 0.4715 0.7954 12 H(1) Bbb -0.0078 -4.146 -1.480 -1.383 -0.4263 0.6738 -0.6035 Bcc 0.0175 9.332 3.330 3.113 0.8205 0.5689 0.0556 Baa -0.0094 -5.041 -1.799 -1.682 -0.1129 0.9924 0.0487 13 H(1) Bbb -0.0063 -3.375 -1.204 -1.126 0.5006 0.0145 0.8655 Bcc 0.0158 8.416 3.003 2.807 0.8583 0.1221 -0.4985 Baa -0.0098 -5.248 -1.873 -1.751 0.2639 0.7611 -0.5925 14 H(1) Bbb -0.0074 -3.943 -1.407 -1.315 0.0166 0.6106 0.7917 Bcc 0.0172 9.192 3.280 3.066 0.9644 -0.2188 0.1485 Baa -0.0102 -1.363 -0.486 -0.455 0.4483 0.7416 0.4991 15 C(13) Bbb -0.0024 -0.328 -0.117 -0.109 -0.3180 -0.3894 0.8644 Bcc 0.0126 1.691 0.603 0.564 0.8354 -0.5463 0.0613 Baa -0.0039 -2.091 -0.746 -0.697 0.4160 -0.2893 0.8621 16 H(1) Bbb -0.0035 -1.861 -0.664 -0.621 0.6383 0.7682 -0.0502 Bcc 0.0074 3.952 1.410 1.318 0.6477 -0.5712 -0.5042 Baa -0.0097 -5.178 -1.848 -1.727 0.4530 0.6936 0.5602 17 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 -0.3863 0.7190 -0.5778 Bcc 0.0156 8.320 2.969 2.775 0.8035 -0.0453 -0.5936 Baa -0.0028 -1.487 -0.531 -0.496 0.3461 0.7488 0.5652 18 H(1) Bbb -0.0020 -1.061 -0.379 -0.354 0.2495 -0.6542 0.7140 Bcc 0.0048 2.549 0.909 0.850 0.9044 -0.1061 -0.4133 Baa -0.0057 0.415 0.148 0.139 -0.2282 0.6444 0.7298 19 O(17) Bbb -0.0009 0.065 0.023 0.022 -0.0174 0.7468 -0.6648 Bcc 0.0066 -0.481 -0.171 -0.160 0.9735 0.1644 0.1592 Baa -0.0033 0.242 0.086 0.081 -0.1578 0.9015 -0.4030 20 O(17) Bbb -0.0027 0.194 0.069 0.065 -0.0122 0.4063 0.9137 Bcc 0.0060 -0.436 -0.155 -0.145 0.9874 0.1491 -0.0531 Baa -0.0014 -0.733 -0.261 -0.244 -0.2073 0.9636 0.1686 21 H(1) Bbb -0.0012 -0.619 -0.221 -0.207 -0.1592 -0.2033 0.9661 Bcc 0.0025 1.352 0.482 0.451 0.9652 0.1734 0.1955 --------------------------------------------------------------------------------- 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 --- -5.3583 -0.0008 0.0004 0.0005 4.5402 5.7071 Low frequencies --- 45.1174 95.3482 115.4934 Diagonal vibrational polarizability: 7.6371605 44.3069767 14.6022023 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 -- 44.9919 95.3426 115.4861 Red. masses -- 2.3544 1.5189 2.4590 Frc consts -- 0.0028 0.0081 0.0193 IR Inten -- 0.2273 0.2256 2.2022 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.03 -0.02 0.05 0.09 0.04 -0.01 0.14 0.02 2 6 0.00 -0.01 -0.03 0.03 0.02 0.04 -0.05 0.05 0.02 3 1 -0.04 0.00 -0.02 0.04 -0.01 0.11 -0.13 0.05 0.11 4 1 -0.02 -0.03 -0.08 0.02 0.01 0.01 -0.05 -0.04 -0.03 5 6 -0.01 0.01 0.04 0.00 -0.03 -0.01 -0.01 0.06 -0.03 6 6 0.01 0.05 0.12 -0.01 -0.07 -0.05 -0.01 0.09 -0.01 7 1 -0.02 0.05 0.15 -0.03 -0.02 -0.20 0.01 0.06 0.07 8 1 0.08 0.07 0.12 -0.03 -0.22 -0.05 0.00 0.17 -0.01 9 6 0.01 0.06 0.15 0.04 0.04 0.08 -0.08 0.00 -0.05 10 1 -0.03 0.12 0.39 0.09 0.05 0.20 -0.15 0.01 -0.18 11 6 0.01 -0.09 -0.21 0.03 0.07 0.01 -0.05 -0.13 0.07 12 1 0.17 -0.02 -0.49 -0.04 0.26 -0.45 -0.03 0.00 -0.29 13 1 -0.21 -0.36 -0.27 0.07 -0.40 0.03 0.12 -0.58 0.13 14 1 0.06 -0.01 -0.15 0.05 0.36 0.37 -0.19 0.04 0.44 15 6 -0.11 0.02 0.03 0.04 -0.07 -0.01 -0.01 0.00 -0.03 16 1 -0.17 0.04 0.05 0.17 -0.13 0.01 0.03 -0.02 0.00 17 1 -0.11 0.05 0.08 -0.05 -0.15 -0.05 -0.03 -0.03 -0.06 18 1 -0.13 -0.01 -0.04 0.03 0.05 0.01 -0.01 0.03 -0.02 19 8 0.05 0.00 0.02 -0.06 -0.01 -0.04 0.03 0.07 -0.09 20 8 0.03 -0.02 -0.07 -0.06 0.03 0.00 0.14 -0.12 0.10 21 1 0.09 -0.04 -0.11 -0.08 0.06 0.01 0.00 -0.12 0.19 4 5 6 A A A Frequencies -- 130.7357 198.5645 215.6342 Red. masses -- 1.7304 2.1985 1.2077 Frc consts -- 0.0174 0.0511 0.0331 IR Inten -- 2.1330 0.0896 8.0959 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.21 -0.02 -0.23 -0.01 0.08 0.20 0.16 0.01 2 6 0.04 0.06 -0.02 -0.11 -0.03 0.08 -0.03 -0.03 0.00 3 1 -0.04 0.03 0.16 -0.13 -0.01 0.06 -0.24 -0.04 0.24 4 1 0.01 -0.02 -0.17 -0.06 -0.09 0.20 -0.07 -0.25 -0.23 5 6 -0.01 0.00 -0.04 0.01 0.02 -0.02 0.00 0.00 0.02 6 6 0.01 -0.03 -0.01 -0.03 0.01 -0.11 -0.01 0.01 0.00 7 1 -0.01 0.00 -0.09 -0.03 0.07 -0.32 0.00 0.01 0.02 8 1 0.04 -0.13 -0.01 -0.06 -0.22 -0.11 -0.03 0.04 0.00 9 6 0.01 0.02 0.10 -0.06 0.08 0.11 -0.01 -0.01 -0.05 10 1 0.00 0.06 0.30 -0.15 0.18 0.47 -0.01 -0.02 -0.12 11 6 0.00 0.01 -0.02 -0.04 -0.08 0.04 -0.01 -0.01 0.00 12 1 0.08 -0.11 0.26 0.12 -0.17 0.16 -0.02 0.00 -0.01 13 1 -0.16 0.36 -0.09 -0.12 0.02 0.02 0.03 -0.02 0.01 14 1 0.07 -0.17 -0.34 -0.10 -0.23 -0.09 -0.02 0.00 0.03 15 6 -0.04 -0.04 -0.04 0.16 0.04 -0.01 0.02 0.04 0.02 16 1 0.21 -0.15 0.00 0.15 0.06 -0.06 0.43 -0.11 0.01 17 1 -0.25 -0.22 -0.06 0.23 0.08 -0.04 -0.31 -0.22 0.01 18 1 -0.07 0.21 -0.06 0.19 0.00 0.10 -0.03 0.47 0.05 19 8 -0.05 0.04 -0.10 0.04 0.00 0.00 0.03 -0.02 0.06 20 8 0.04 -0.06 0.11 0.02 -0.01 -0.09 -0.01 0.03 -0.05 21 1 -0.10 -0.06 0.19 0.07 0.01 -0.12 0.12 -0.24 -0.16 7 8 9 A A A Frequencies -- 245.0840 264.9378 280.0830 Red. masses -- 1.0529 2.6442 1.1602 Frc consts -- 0.0373 0.1094 0.0536 IR Inten -- 20.6203 24.2103 62.7396 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.28 -0.01 -0.22 -0.27 -0.06 -0.15 -0.07 0.03 2 6 -0.01 -0.01 -0.01 -0.08 -0.10 -0.06 0.04 0.07 0.03 3 1 0.23 0.02 -0.34 -0.06 -0.05 -0.25 0.26 0.05 -0.15 4 1 0.05 0.23 0.29 -0.03 -0.10 0.09 0.08 0.25 0.22 5 6 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.01 0.01 0.00 6 6 0.00 0.02 0.02 0.03 0.12 0.04 -0.01 -0.04 -0.01 7 1 -0.01 0.01 0.06 -0.06 0.10 0.20 0.02 -0.04 -0.06 8 1 0.01 0.05 0.02 0.14 0.27 0.03 -0.04 -0.08 -0.01 9 6 -0.01 0.00 0.00 0.03 0.09 0.01 -0.02 -0.03 0.00 10 1 -0.01 0.00 -0.02 -0.03 0.13 0.08 0.00 -0.03 0.02 11 6 -0.01 0.01 0.00 0.06 -0.06 0.02 -0.03 0.02 -0.01 12 1 -0.01 0.01 -0.01 0.19 -0.10 0.06 -0.08 0.04 -0.02 13 1 -0.01 0.00 0.00 0.07 -0.07 0.03 -0.04 0.03 -0.01 14 1 -0.01 0.01 0.00 -0.04 -0.15 0.01 0.01 0.06 0.00 15 6 0.00 0.00 0.01 0.02 -0.14 -0.05 -0.02 0.01 0.01 16 1 0.33 -0.13 0.01 0.09 -0.21 0.04 0.01 0.00 0.01 17 1 -0.27 -0.21 -0.01 -0.02 -0.23 -0.15 -0.05 -0.01 0.01 18 1 -0.04 0.35 0.03 0.02 -0.12 -0.05 -0.03 0.05 -0.01 19 8 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.02 0.02 0.00 20 8 0.02 -0.03 -0.02 -0.04 0.18 0.11 0.01 -0.01 -0.01 21 1 -0.07 0.38 0.08 0.06 -0.50 -0.04 0.19 -0.79 -0.22 10 11 12 A A A Frequencies -- 328.5078 352.8537 367.6217 Red. masses -- 2.6469 2.7171 3.0788 Frc consts -- 0.1683 0.1993 0.2452 IR Inten -- 0.4626 1.5229 2.1503 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.06 0.09 -0.22 -0.02 0.04 0.29 0.06 -0.07 2 6 -0.06 0.03 0.10 -0.11 -0.03 0.04 0.14 0.08 -0.08 3 1 -0.01 0.01 0.09 -0.17 0.00 0.02 0.29 0.03 -0.06 4 1 -0.02 0.02 0.23 -0.06 -0.13 0.15 0.07 0.29 -0.22 5 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 -0.05 -0.02 0.01 6 6 0.01 -0.01 -0.09 0.05 -0.03 0.13 -0.04 0.12 0.02 7 1 -0.02 0.05 -0.26 0.02 -0.08 0.34 -0.17 0.13 0.17 8 1 -0.13 -0.14 -0.09 0.22 0.16 0.13 -0.01 0.28 0.02 9 6 0.14 0.07 -0.10 0.09 -0.08 0.07 0.00 0.15 -0.05 10 1 0.12 0.12 0.11 0.16 -0.16 -0.21 -0.06 0.20 0.09 11 6 0.21 -0.08 0.03 0.09 0.01 -0.01 0.05 -0.04 0.02 12 1 0.33 -0.15 0.13 0.05 0.03 -0.04 0.22 -0.10 0.07 13 1 0.33 -0.08 0.07 0.02 0.01 -0.03 0.11 -0.08 0.04 14 1 0.01 -0.21 0.06 0.17 0.05 -0.04 -0.13 -0.17 0.04 15 6 -0.18 0.05 0.00 0.10 0.15 -0.03 0.12 -0.01 0.02 16 1 -0.20 0.05 0.02 0.16 0.22 -0.26 0.18 -0.02 -0.02 17 1 -0.30 0.03 0.15 0.16 0.24 0.04 0.19 -0.02 -0.09 18 1 -0.25 0.13 -0.17 0.14 0.23 0.15 0.17 -0.02 0.18 19 8 -0.03 0.00 0.02 -0.11 0.04 -0.13 -0.10 -0.06 0.07 20 8 -0.03 -0.04 0.00 -0.07 -0.07 -0.02 -0.13 -0.18 -0.03 21 1 -0.02 -0.03 -0.01 -0.11 -0.23 -0.01 -0.07 -0.15 -0.07 13 14 15 A A A Frequencies -- 417.2093 440.0622 488.3522 Red. masses -- 1.5670 1.8570 3.0792 Frc consts -- 0.1607 0.2119 0.4327 IR Inten -- 10.3130 15.8437 5.3273 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.18 0.08 0.09 -0.25 -0.07 0.25 -0.27 0.06 2 6 0.04 0.00 0.08 -0.02 -0.04 -0.08 0.15 -0.17 0.05 3 1 0.12 -0.07 0.22 -0.16 0.05 -0.22 0.18 -0.16 0.00 4 1 0.05 0.03 0.14 -0.04 -0.10 -0.17 0.12 -0.09 -0.04 5 6 0.03 -0.07 -0.06 -0.01 0.05 0.08 0.04 -0.13 0.09 6 6 0.01 0.02 0.01 -0.01 -0.04 0.01 -0.06 0.03 -0.02 7 1 -0.01 -0.04 0.30 0.07 -0.07 0.03 -0.14 0.09 -0.16 8 1 0.12 0.34 0.01 -0.12 0.04 0.02 -0.20 -0.09 -0.02 9 6 -0.03 -0.04 -0.08 0.03 -0.07 -0.12 -0.05 0.12 -0.02 10 1 -0.10 0.14 0.66 -0.02 0.12 0.76 -0.08 0.08 -0.24 11 6 -0.05 0.02 0.00 0.02 0.01 0.00 -0.05 -0.01 0.00 12 1 -0.15 0.05 0.01 -0.11 0.04 0.04 0.07 -0.05 0.02 13 1 0.05 0.05 0.04 0.18 0.06 0.06 -0.04 -0.05 0.00 14 1 -0.03 0.08 0.07 0.01 0.07 0.09 -0.15 -0.10 0.00 15 6 -0.01 0.05 -0.07 0.02 -0.02 0.11 -0.02 0.08 0.13 16 1 -0.03 0.10 -0.18 0.04 -0.04 0.15 -0.05 0.21 -0.15 17 1 -0.05 0.10 0.08 0.04 -0.04 0.04 -0.03 0.23 0.43 18 1 -0.03 0.11 -0.10 0.04 -0.05 0.14 -0.05 0.21 0.12 19 8 0.02 -0.09 -0.01 -0.03 0.12 -0.04 -0.03 0.01 -0.19 20 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.03 0.06 0.01 21 1 -0.01 0.05 0.03 -0.01 -0.06 -0.01 -0.06 -0.12 0.04 16 17 18 A A A Frequencies -- 595.3024 769.6442 846.9647 Red. masses -- 3.0610 3.9383 1.9566 Frc consts -- 0.6391 1.3745 0.8270 IR Inten -- 3.0939 2.3757 5.5590 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.22 0.05 -0.11 0.22 -0.10 -0.02 -0.04 0.01 2 6 0.08 -0.10 0.05 -0.13 0.15 -0.09 0.01 0.02 0.01 3 1 -0.17 0.02 -0.07 -0.06 0.12 -0.07 -0.09 0.08 -0.05 4 1 0.15 -0.38 0.16 -0.16 0.26 -0.13 0.03 -0.07 0.04 5 6 0.19 0.10 0.01 0.02 0.00 -0.01 0.03 0.07 0.05 6 6 0.19 0.09 -0.09 0.16 0.09 -0.11 0.03 0.07 0.20 7 1 0.26 0.06 -0.05 0.26 0.05 -0.11 0.16 0.21 -0.49 8 1 0.22 0.11 -0.10 0.21 0.06 -0.11 -0.26 -0.56 0.19 9 6 -0.04 0.00 0.02 0.01 -0.04 0.03 0.01 -0.01 -0.06 10 1 -0.16 0.03 -0.05 -0.12 0.00 -0.02 -0.12 0.06 0.06 11 6 -0.09 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.01 -0.03 12 1 -0.17 0.05 -0.05 -0.15 0.04 -0.04 -0.19 -0.01 0.07 13 1 -0.16 0.04 -0.03 -0.11 0.06 -0.03 0.19 0.06 0.04 14 1 0.02 0.08 -0.03 0.16 0.10 -0.03 -0.07 0.04 0.08 15 6 -0.01 0.01 -0.02 -0.01 0.00 0.29 0.00 0.01 -0.08 16 1 -0.15 -0.05 0.23 -0.02 0.02 0.26 0.06 -0.01 -0.10 17 1 -0.19 -0.08 0.08 -0.02 0.03 0.38 0.07 0.01 -0.18 18 1 -0.13 -0.04 -0.39 -0.02 0.03 0.29 0.03 0.00 0.02 19 8 -0.08 0.06 0.04 0.03 -0.21 -0.12 0.02 -0.10 -0.05 20 8 -0.12 -0.11 -0.01 -0.05 0.01 0.02 -0.05 -0.01 0.02 21 1 -0.07 -0.08 -0.03 -0.09 -0.03 0.04 -0.05 -0.01 0.02 19 20 21 A A A Frequencies -- 895.5973 941.8124 949.4479 Red. masses -- 1.8245 1.4640 2.2882 Frc consts -- 0.8622 0.7651 1.2153 IR Inten -- 1.5198 0.3833 7.6844 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.03 0.05 -0.23 0.32 -0.07 -0.01 0.08 -0.02 2 6 -0.02 -0.09 0.04 0.05 -0.10 -0.05 -0.07 0.02 -0.02 3 1 0.30 -0.22 0.10 0.21 -0.27 0.30 0.06 -0.04 0.01 4 1 -0.11 0.27 -0.13 0.14 -0.08 0.26 -0.11 0.17 -0.09 5 6 -0.11 -0.04 0.01 -0.04 0.03 -0.08 -0.03 -0.12 -0.01 6 6 0.07 0.14 -0.06 0.03 -0.01 0.02 0.18 -0.05 0.04 7 1 0.10 0.16 -0.20 0.06 -0.01 -0.04 0.19 -0.02 -0.09 8 1 0.00 -0.05 -0.05 0.10 -0.08 0.01 0.31 -0.21 0.03 9 6 0.00 -0.07 0.03 0.01 0.02 -0.01 0.05 0.08 -0.05 10 1 -0.25 0.00 0.01 0.04 0.01 0.01 0.11 0.08 -0.01 11 6 0.06 -0.05 0.01 -0.03 0.01 -0.02 -0.14 0.03 -0.04 12 1 -0.29 0.07 -0.05 0.02 -0.02 0.04 0.03 -0.06 0.09 13 1 -0.05 0.16 -0.03 0.08 -0.02 0.02 0.11 -0.08 0.05 14 1 0.43 0.21 -0.03 -0.15 -0.04 0.04 -0.49 -0.15 0.08 15 6 -0.05 -0.02 -0.04 -0.05 0.07 0.08 -0.02 -0.08 0.00 16 1 0.08 0.01 -0.23 0.10 -0.10 0.36 0.02 0.07 -0.42 17 1 0.09 0.05 -0.10 0.08 -0.07 -0.39 0.05 0.11 0.26 18 1 0.04 0.03 0.23 0.06 -0.16 0.32 0.00 0.13 0.16 19 8 -0.01 0.06 0.03 -0.01 0.01 0.00 -0.02 0.10 0.06 20 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 21 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.06 0.02 -0.03 22 23 24 A A A Frequencies -- 983.5426 1004.0214 1016.1583 Red. masses -- 1.4546 1.4061 8.3329 Frc consts -- 0.8290 0.8351 5.0695 IR Inten -- 5.4112 2.0856 4.4297 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.15 -0.06 0.35 -0.17 0.09 -0.21 0.32 -0.10 2 6 0.00 0.02 -0.05 -0.06 -0.05 0.07 -0.01 -0.03 -0.08 3 1 -0.03 0.00 0.05 0.24 -0.12 -0.02 0.13 -0.16 0.19 4 1 0.05 -0.06 0.09 -0.20 0.34 -0.25 0.05 0.02 0.13 5 6 0.03 -0.05 -0.05 -0.03 0.06 0.03 0.02 -0.07 -0.04 6 6 -0.04 0.01 0.02 0.01 -0.02 -0.02 -0.09 -0.02 0.01 7 1 -0.26 0.09 -0.01 0.15 -0.09 0.07 -0.24 0.02 0.04 8 1 0.10 -0.08 0.02 0.16 0.03 -0.02 -0.16 0.00 0.01 9 6 -0.02 0.02 0.06 -0.01 0.00 0.05 -0.02 -0.02 0.02 10 1 -0.20 0.04 -0.09 0.12 -0.06 -0.01 0.02 -0.04 -0.01 11 6 0.04 -0.06 -0.10 -0.01 0.02 -0.07 0.03 -0.01 -0.01 12 1 -0.45 -0.03 0.19 -0.03 -0.06 0.16 -0.02 0.00 0.01 13 1 0.52 0.23 0.07 0.36 0.01 0.06 0.05 0.02 0.00 14 1 0.03 0.16 0.20 -0.28 -0.04 0.14 0.06 0.03 0.01 15 6 0.05 -0.02 0.04 0.04 0.06 -0.02 0.02 -0.05 0.03 16 1 -0.09 0.02 0.07 -0.06 -0.03 0.28 -0.04 0.04 -0.13 17 1 -0.09 -0.01 0.25 -0.08 -0.08 -0.13 -0.03 0.04 0.26 18 1 -0.03 0.02 -0.19 -0.02 -0.08 -0.25 -0.02 0.06 -0.06 19 8 -0.04 0.03 0.03 0.03 -0.03 -0.04 0.46 0.21 -0.10 20 8 0.03 0.00 -0.01 -0.02 0.00 0.01 -0.41 -0.11 0.15 21 1 0.02 -0.01 -0.01 -0.03 -0.01 0.01 0.09 0.19 -0.12 25 26 27 A A A Frequencies -- 1024.7632 1106.2676 1150.0509 Red. masses -- 1.4765 2.0304 1.5617 Frc consts -- 0.9136 1.4640 1.2169 IR Inten -- 2.0336 0.5451 5.7598 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.25 -0.05 0.08 -0.15 0.04 0.13 -0.25 0.07 2 6 -0.07 -0.04 -0.05 -0.01 0.03 0.04 0.02 0.03 0.06 3 1 0.25 -0.21 0.15 -0.08 0.10 -0.11 -0.10 0.13 -0.14 4 1 -0.10 0.28 -0.03 -0.05 0.02 -0.10 -0.02 -0.09 -0.09 5 6 0.03 -0.04 -0.01 -0.02 -0.06 0.02 -0.05 -0.04 -0.09 6 6 -0.01 0.03 0.08 0.03 -0.08 0.00 0.03 -0.05 0.05 7 1 -0.07 0.10 -0.13 -0.40 0.05 0.07 -0.20 0.04 -0.04 8 1 -0.06 -0.19 0.07 0.08 0.01 0.00 0.55 -0.29 0.02 9 6 0.02 -0.02 -0.07 0.16 0.12 -0.05 -0.11 0.00 -0.06 10 1 -0.02 0.02 0.05 0.07 0.16 -0.07 -0.49 0.14 -0.04 11 6 -0.01 0.01 0.06 -0.11 -0.13 0.04 0.08 0.05 0.01 12 1 0.15 0.04 -0.13 -0.53 0.04 -0.10 0.23 0.03 -0.05 13 1 -0.31 -0.08 -0.05 -0.27 0.18 -0.03 -0.01 -0.05 -0.01 14 1 0.12 -0.03 -0.13 0.21 0.11 0.00 0.09 0.00 -0.07 15 6 0.10 0.02 0.01 -0.01 0.08 -0.01 0.00 0.03 0.03 16 1 -0.15 0.01 0.27 0.03 -0.05 0.26 -0.01 -0.02 0.17 17 1 -0.17 -0.08 0.21 -0.02 -0.08 -0.29 -0.03 -0.03 -0.05 18 1 -0.06 -0.03 -0.48 0.02 -0.14 -0.02 0.01 -0.06 0.03 19 8 -0.04 0.03 0.01 0.03 0.01 -0.02 0.02 0.01 0.01 20 8 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 21 1 0.00 -0.02 0.00 0.01 0.01 0.00 0.03 0.03 -0.01 28 29 30 A A A Frequencies -- 1170.0076 1221.7982 1266.9156 Red. masses -- 1.9391 2.5221 1.9339 Frc consts -- 1.5640 2.2182 1.8289 IR Inten -- 4.2663 22.5897 25.5239 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.21 0.05 0.15 -0.07 0.03 0.18 0.12 0.01 2 6 0.05 0.01 0.05 0.02 -0.06 0.02 -0.08 -0.04 0.01 3 1 -0.08 0.09 -0.09 0.20 -0.16 0.10 0.18 -0.10 -0.04 4 1 0.05 -0.15 -0.02 0.06 -0.08 0.10 -0.13 0.27 -0.07 5 6 -0.06 0.00 -0.12 -0.08 0.25 -0.10 0.22 0.11 -0.02 6 6 -0.06 0.15 -0.02 -0.07 -0.08 0.04 -0.03 -0.03 0.00 7 1 -0.37 0.29 -0.18 0.25 -0.17 0.03 -0.66 0.16 0.05 8 1 0.28 -0.18 -0.02 0.35 -0.06 0.02 0.12 -0.03 0.00 9 6 0.10 -0.13 0.01 0.03 0.11 -0.05 0.03 -0.04 0.00 10 1 0.53 -0.25 0.14 0.09 0.10 -0.04 -0.16 0.02 -0.01 11 6 -0.07 0.01 0.00 -0.01 -0.07 0.03 0.00 0.02 0.00 12 1 0.04 -0.03 0.03 -0.21 0.04 -0.10 0.03 0.00 0.01 13 1 -0.01 -0.10 0.02 -0.12 0.14 -0.02 -0.01 -0.06 0.00 14 1 -0.19 -0.09 -0.01 0.20 0.07 -0.01 -0.07 -0.04 -0.02 15 6 0.02 -0.01 0.04 0.04 -0.11 0.04 -0.09 -0.04 0.01 16 1 -0.06 0.01 0.07 -0.14 0.09 -0.25 0.16 -0.05 -0.17 17 1 -0.04 0.00 0.14 0.01 0.09 0.44 0.19 0.14 -0.05 18 1 -0.01 0.03 0.01 -0.04 0.26 -0.02 0.01 0.07 0.29 19 8 0.01 0.00 0.01 0.01 -0.04 0.00 -0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.01 0.02 0.00 -0.07 0.00 0.04 0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1308.7805 1327.5294 1398.4529 Red. masses -- 1.9848 1.5284 1.1535 Frc consts -- 2.0031 1.5870 1.3291 IR Inten -- 12.3266 1.6318 40.4637 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.15 -0.07 -0.02 0.09 -0.01 0.05 -0.09 0.00 2 6 0.03 -0.01 -0.08 -0.02 0.00 -0.01 -0.02 0.02 -0.01 3 1 -0.11 -0.05 0.20 -0.04 0.03 -0.05 0.10 -0.04 0.06 4 1 0.11 0.01 0.22 -0.04 0.09 -0.03 0.00 -0.08 0.02 5 6 -0.09 0.05 0.24 0.10 -0.07 0.04 0.01 -0.01 -0.01 6 6 0.01 0.01 -0.06 -0.09 0.04 0.00 0.03 0.00 0.00 7 1 -0.35 0.11 0.04 0.32 -0.09 0.00 -0.10 0.02 0.06 8 1 0.63 -0.12 -0.06 0.50 -0.21 0.00 -0.09 -0.06 0.00 9 6 0.02 -0.04 -0.01 -0.10 0.05 -0.04 -0.04 0.01 0.00 10 1 -0.12 0.02 0.01 0.55 -0.15 0.08 0.13 -0.04 0.02 11 6 -0.01 0.02 0.00 0.01 -0.06 0.02 -0.02 -0.01 0.00 12 1 0.04 0.00 0.01 0.02 0.00 -0.11 0.13 -0.02 -0.07 13 1 0.01 -0.06 0.01 0.07 0.15 0.03 0.14 0.08 0.05 14 1 -0.05 -0.04 -0.03 0.25 0.10 -0.02 0.12 0.06 -0.04 15 6 0.02 -0.01 -0.03 -0.04 0.02 0.01 0.00 0.00 -0.03 16 1 -0.03 0.07 -0.20 0.13 -0.02 -0.06 0.00 -0.04 0.09 17 1 0.02 -0.05 -0.13 0.08 0.01 -0.17 -0.03 0.04 0.09 18 1 -0.05 0.05 -0.25 -0.02 -0.07 0.01 0.04 -0.01 0.10 19 8 0.02 -0.03 -0.03 -0.01 0.01 0.00 0.04 0.01 0.03 20 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.05 21 1 -0.14 -0.06 0.07 0.08 0.02 -0.04 -0.77 -0.27 0.37 34 35 36 A A A Frequencies -- 1404.5204 1409.8908 1419.5507 Red. masses -- 1.2987 1.2811 1.2690 Frc consts -- 1.5094 1.5004 1.5067 IR Inten -- 25.1134 13.6626 19.5736 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.31 0.02 -0.11 0.16 0.01 0.16 -0.24 0.00 2 6 0.06 -0.08 0.06 0.04 -0.05 0.02 -0.05 0.06 -0.02 3 1 -0.29 0.16 -0.27 -0.18 0.07 -0.11 0.27 -0.11 0.14 4 1 -0.09 0.31 -0.24 -0.03 0.19 -0.08 0.04 -0.28 0.10 5 6 -0.01 0.01 -0.05 -0.04 0.04 0.00 0.01 -0.01 -0.03 6 6 0.00 -0.01 0.01 0.07 -0.02 0.00 -0.01 -0.01 0.01 7 1 0.03 0.00 -0.04 -0.22 0.05 0.06 0.02 0.01 -0.08 8 1 -0.05 0.04 0.01 -0.16 0.00 0.00 -0.06 0.10 0.00 9 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 0.01 10 1 -0.01 0.01 0.00 0.08 -0.03 0.00 -0.10 0.03 -0.02 11 6 0.03 0.00 0.00 -0.10 -0.02 0.02 -0.05 0.00 0.01 12 1 -0.10 0.01 0.05 0.41 -0.05 -0.23 0.18 -0.02 -0.08 13 1 -0.11 -0.03 -0.04 0.47 0.17 0.18 0.21 0.03 0.08 14 1 -0.08 -0.03 0.05 0.34 0.16 -0.19 0.13 0.06 -0.10 15 6 0.00 0.00 0.09 0.01 -0.01 -0.01 -0.01 0.01 0.11 16 1 0.05 0.13 -0.31 -0.09 0.02 0.04 0.15 0.15 -0.40 17 1 0.08 -0.12 -0.26 -0.03 -0.01 0.05 0.10 -0.14 -0.35 18 1 -0.12 -0.02 -0.29 0.02 0.07 0.04 -0.15 -0.10 -0.40 19 8 0.02 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.30 -0.11 0.14 0.21 0.07 -0.10 0.02 0.02 -0.01 37 38 39 A A A Frequencies -- 1433.9629 1457.7314 1480.4225 Red. masses -- 1.7630 1.0816 1.0693 Frc consts -- 2.1359 1.3542 1.3807 IR Inten -- 1.4858 2.5264 7.5829 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.12 0.00 0.06 0.07 0.00 0.04 0.05 0.00 2 6 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 1 -0.07 0.06 -0.11 0.08 0.01 -0.10 0.01 0.01 -0.05 4 1 -0.02 0.06 -0.07 0.01 -0.10 0.03 0.01 -0.02 0.03 5 6 0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.15 0.04 -0.01 0.01 0.06 -0.05 -0.01 0.00 0.00 7 1 0.46 -0.17 0.01 0.00 -0.16 0.66 0.02 -0.01 -0.01 8 1 0.23 -0.04 -0.01 -0.19 -0.63 -0.01 0.04 0.00 0.00 9 6 0.17 -0.03 0.03 0.02 0.00 0.00 0.03 -0.01 -0.01 10 1 -0.54 0.19 -0.09 -0.06 0.03 0.01 -0.05 0.02 -0.01 11 6 -0.09 0.02 0.01 0.00 0.00 0.00 -0.04 -0.02 -0.05 12 1 0.13 0.00 -0.07 -0.01 0.02 -0.04 0.39 -0.29 0.42 13 1 0.24 -0.10 0.11 -0.04 0.06 -0.02 -0.27 0.03 -0.11 14 1 0.08 -0.03 -0.22 -0.07 -0.02 0.04 0.15 0.50 0.45 15 6 -0.01 0.01 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 16 1 0.08 -0.09 0.12 -0.10 0.06 -0.05 -0.04 0.02 -0.01 17 1 -0.01 0.08 0.12 0.01 -0.06 -0.11 -0.04 -0.03 -0.01 18 1 0.04 -0.07 0.10 -0.02 0.09 -0.01 0.01 -0.01 0.03 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.15 -0.06 0.07 0.03 0.01 -0.02 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1482.5184 1488.9295 1495.4073 Red. masses -- 1.0494 1.0452 1.0535 Frc consts -- 1.3589 1.3652 1.3880 IR Inten -- 0.3338 4.3078 2.4052 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.33 -0.01 0.12 0.12 0.00 -0.31 -0.08 0.00 2 6 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.02 3 1 -0.17 -0.05 0.36 0.02 0.03 -0.12 0.19 -0.06 0.06 4 1 -0.04 0.21 -0.13 0.03 -0.04 0.10 -0.08 -0.15 -0.33 5 6 -0.01 0.01 -0.02 0.00 0.00 0.01 0.02 -0.02 0.01 6 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 7 1 0.00 -0.03 0.11 0.01 0.03 -0.11 0.03 0.01 -0.10 8 1 -0.06 -0.10 0.00 0.05 0.09 0.00 0.06 0.08 0.00 9 6 0.01 -0.01 0.00 0.02 -0.03 0.01 0.01 -0.01 0.00 10 1 -0.04 0.01 -0.01 -0.10 0.00 -0.02 -0.04 0.01 0.00 11 6 0.00 -0.01 0.00 0.02 -0.03 0.01 0.00 -0.01 0.00 12 1 0.11 0.00 -0.09 0.20 0.11 -0.44 0.06 0.02 -0.09 13 1 -0.07 0.21 -0.03 -0.08 0.61 -0.05 -0.02 0.13 -0.01 14 1 -0.10 0.04 0.16 -0.34 -0.07 0.30 -0.07 0.00 0.07 15 6 -0.04 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 16 1 0.39 -0.21 0.11 -0.02 0.05 -0.08 -0.39 0.05 0.19 17 1 0.28 0.30 0.15 -0.15 -0.09 0.03 0.25 0.02 -0.28 18 1 -0.11 -0.05 -0.26 0.05 -0.13 0.08 -0.06 0.57 0.04 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 21 1 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 43 44 45 A A A Frequencies -- 1504.0346 1517.2598 2959.3579 Red. masses -- 1.0696 1.0560 1.0697 Frc consts -- 1.4256 1.4323 5.5196 IR Inten -- 6.7336 5.3367 28.6742 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.39 -0.01 0.47 0.07 0.00 0.00 0.00 -0.02 2 6 0.02 0.00 -0.03 -0.02 -0.02 -0.03 0.00 0.00 0.00 3 1 -0.33 -0.04 0.44 -0.28 0.10 -0.06 0.00 0.00 0.00 4 1 -0.01 0.39 0.09 0.12 0.20 0.50 0.00 0.00 0.00 5 6 0.05 0.00 -0.03 -0.01 -0.04 -0.02 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.07 7 1 0.04 -0.03 0.03 0.05 0.00 -0.05 -0.05 -0.16 -0.07 8 1 -0.01 -0.04 0.00 -0.03 0.05 0.00 0.03 0.02 0.97 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.00 -0.11 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.02 15 6 0.02 0.01 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 16 1 -0.31 0.19 -0.15 -0.08 -0.06 0.20 0.00 0.01 0.00 17 1 -0.25 -0.28 -0.14 0.32 0.15 -0.15 0.00 0.00 0.00 18 1 0.09 0.00 0.24 -0.10 0.37 -0.13 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.02 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2973.5478 3041.4792 3044.9748 Red. masses -- 1.0557 1.0862 1.0802 Frc consts -- 5.4999 5.9203 5.9007 IR Inten -- 45.5562 16.0559 24.9300 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.03 -0.08 -0.03 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 0.05 0.01 -0.01 0.01 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 6 0.00 0.00 -0.01 -0.03 -0.07 -0.03 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.30 0.89 0.25 -0.01 -0.02 -0.01 8 1 0.01 0.00 0.12 0.00 -0.02 0.16 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 11 6 0.03 0.00 -0.06 0.00 0.00 0.00 -0.02 -0.05 -0.06 12 1 -0.05 -0.22 -0.11 0.01 0.02 0.01 0.20 0.83 0.31 13 1 -0.29 0.03 0.89 0.00 0.00 -0.01 -0.09 -0.01 0.26 14 1 -0.09 0.13 -0.12 0.01 -0.01 0.01 0.16 -0.22 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3051.2878 3060.5807 3118.6805 Red. masses -- 1.0360 1.0367 1.0965 Frc consts -- 5.6831 5.7215 6.2837 IR Inten -- 21.0244 14.1408 21.8087 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.63 0.01 0.00 -0.15 0.00 0.00 0.00 2 6 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 3 1 -0.17 -0.48 -0.17 0.03 0.09 0.03 0.00 0.00 0.00 4 1 0.47 0.07 -0.15 -0.11 -0.02 0.04 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 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.08 -0.02 0.02 0.07 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 -0.04 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.08 -0.29 -0.13 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.63 0.48 15 6 0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.00 0.00 0.00 16 1 0.05 0.14 0.05 0.22 0.58 0.22 0.00 0.00 0.00 17 1 0.07 -0.09 0.04 0.30 -0.39 0.19 0.00 0.00 0.00 18 1 -0.10 -0.01 0.03 -0.46 -0.06 0.14 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 21 1 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 -- 3127.6542 3133.9467 3137.0939 Red. masses -- 1.1020 1.1014 1.1014 Frc consts -- 6.3517 6.3735 6.3866 IR Inten -- 18.7970 9.5554 25.9336 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 0.66 0.00 -0.01 -0.31 0.00 -0.01 -0.15 2 6 -0.01 -0.05 -0.07 -0.05 -0.02 0.04 -0.06 -0.04 0.02 3 1 0.22 0.64 0.21 0.03 0.12 0.05 0.12 0.37 0.13 4 1 -0.09 -0.02 0.01 0.54 0.07 -0.16 0.60 0.07 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.01 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.01 0.00 -0.01 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.02 0.07 -0.01 -0.01 -0.06 0.00 16 1 -0.05 -0.13 -0.05 -0.18 -0.47 -0.19 0.16 0.39 0.16 17 1 0.08 -0.09 0.05 0.24 -0.29 0.15 -0.24 0.30 -0.15 18 1 -0.09 -0.01 0.03 -0.30 -0.03 0.10 0.16 0.01 -0.05 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 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3151.4203 3203.8030 3838.5390 Red. masses -- 1.1028 1.0882 1.0685 Frc consts -- 6.4531 6.5811 9.2757 IR Inten -- 18.1433 8.3594 35.5675 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.08 0.01 -0.02 0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.08 0.02 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.32 0.92 -0.18 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.05 0.05 -0.04 0.00 0.00 0.00 15 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.08 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.33 -0.45 0.23 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.74 0.10 -0.24 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 0.03 -0.01 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.11 -0.86 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 542.017821552.666251677.40613 X 0.99969 -0.02494 0.00008 Y 0.02493 0.99895 -0.03855 Z 0.00088 0.03854 0.99926 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15980 0.05578 0.05164 Rotational constants (GHZ): 3.32967 1.16235 1.07591 Zero-point vibrational energy 477902.8 (Joules/Mol) 114.22152 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.73 137.18 166.16 188.10 285.69 (Kelvin) 310.25 352.62 381.19 402.98 472.65 507.68 528.92 600.27 633.15 702.63 856.51 1107.34 1218.59 1288.56 1355.06 1366.04 1415.10 1444.56 1462.02 1474.40 1591.67 1654.66 1683.38 1757.89 1822.81 1883.04 1910.02 2012.06 2020.79 2028.52 2042.41 2063.15 2097.35 2130.00 2133.01 2142.23 2151.55 2163.97 2183.00 4257.85 4278.27 4376.00 4381.03 4390.12 4403.49 4487.08 4499.99 4509.04 4513.57 4534.19 4609.55 5522.79 Zero-point correction= 0.182024 (Hartree/Particle) Thermal correction to Energy= 0.193006 Thermal correction to Enthalpy= 0.193950 Thermal correction to Gibbs Free Energy= 0.145471 Sum of electronic and zero-point Energies= -386.612528 Sum of electronic and thermal Energies= -386.601546 Sum of electronic and thermal Enthalpies= -386.600602 Sum of electronic and thermal Free Energies= -386.649081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 39.063 102.034 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.736 Vibrational 119.336 33.102 31.732 Vibration 1 0.595 1.979 5.026 Vibration 2 0.603 1.953 3.547 Vibration 3 0.608 1.937 3.175 Vibration 4 0.612 1.923 2.935 Vibration 5 0.637 1.842 2.146 Vibration 6 0.645 1.817 1.995 Vibration 7 0.660 1.771 1.766 Vibration 8 0.671 1.737 1.629 Vibration 9 0.680 1.710 1.533 Vibration 10 0.712 1.619 1.267 Vibration 11 0.729 1.569 1.153 Vibration 12 0.740 1.539 1.090 Vibration 13 0.780 1.433 0.902 Vibration 14 0.800 1.383 0.826 Vibration 15 0.844 1.276 0.688 Vibration 16 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.122522D-66 -66.911784 -154.070077 Total V=0 0.650239D+17 16.813073 38.713532 Vib (Bot) 0.289222D-80 -80.538769 -185.447370 Vib (Bot) 1 0.459679D+01 0.662455 1.525359 Vib (Bot) 2 0.215442D+01 0.333331 0.767524 Vib (Bot) 3 0.177136D+01 0.248306 0.571746 Vib (Bot) 4 0.155908D+01 0.192869 0.444097 Vib (Bot) 5 0.100473D+01 0.002051 0.004722 Vib (Bot) 6 0.918976D+00 -0.036696 -0.084496 Vib (Bot) 7 0.798186D+00 -0.097896 -0.225414 Vib (Bot) 8 0.731328D+00 -0.135888 -0.312894 Vib (Bot) 9 0.686416D+00 -0.163413 -0.376271 Vib (Bot) 10 0.569294D+00 -0.244664 -0.563359 Vib (Bot) 11 0.521907D+00 -0.282406 -0.650265 Vib (Bot) 12 0.496037D+00 -0.304486 -0.701105 Vib (Bot) 13 0.421762D+00 -0.374932 -0.863313 Vib (Bot) 14 0.392814D+00 -0.405813 -0.934419 Vib (Bot) 15 0.340009D+00 -0.468509 -1.078783 Vib (Bot) 16 0.252041D+00 -0.598528 -1.378163 Vib (V=0) 0.153493D+04 3.186088 7.336239 Vib (V=0) 1 0.512391D+01 0.709601 1.633917 Vib (V=0) 2 0.271168D+01 0.433239 0.997570 Vib (V=0) 3 0.234057D+01 0.369322 0.850396 Vib (V=0) 4 0.213730D+01 0.329865 0.759541 Vib (V=0) 5 0.162227D+01 0.210123 0.483826 Vib (V=0) 6 0.154619D+01 0.189263 0.435795 Vib (V=0) 7 0.144186D+01 0.158923 0.365934 Vib (V=0) 8 0.138591D+01 0.141736 0.326359 Vib (V=0) 9 0.134922D+01 0.130081 0.299523 Vib (V=0) 10 0.125769D+01 0.099574 0.229277 Vib (V=0) 11 0.122276D+01 0.087343 0.201114 Vib (V=0) 12 0.120431D+01 0.080738 0.185907 Vib (V=0) 13 0.115413D+01 0.062254 0.143345 Vib (V=0) 14 0.113585D+01 0.055320 0.127380 Vib (V=0) 15 0.110465D+01 0.043226 0.099532 Vib (V=0) 16 0.105993D+01 0.025278 0.058206 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.425316D+06 5.628711 12.960587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000282 0.000000557 0.000001179 2 6 -0.000003272 0.000004303 0.000003712 3 1 0.000001130 -0.000002681 -0.000000983 4 1 0.000001787 0.000000341 -0.000001937 5 6 -0.000007503 -0.000000707 -0.000000983 6 6 0.000005665 -0.000001965 0.000000158 7 1 -0.000000331 -0.000001163 0.000000068 8 1 0.000000967 0.000000738 0.000000745 9 6 -0.000001914 -0.000000873 -0.000002734 10 1 0.000000523 0.000000805 -0.000000420 11 6 0.000004389 0.000000022 0.000001607 12 1 -0.000000680 -0.000001725 -0.000000084 13 1 -0.000001272 0.000000401 0.000001145 14 1 -0.000000577 0.000001289 -0.000001650 15 6 0.000001734 -0.000006516 -0.000000200 16 1 -0.000001967 -0.000001132 0.000001206 17 1 -0.000000306 0.000001655 -0.000001253 18 1 0.000000259 0.000000590 0.000000449 19 8 0.000002866 0.000004783 0.000001610 20 8 -0.000004217 0.000001568 -0.000006885 21 1 0.000003001 -0.000000291 0.000005249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006879 RMS 0.000001546 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00074 0.00088 0.00150 0.00285 0.00439 Eigenvalues --- 0.00602 0.00812 0.01340 0.03788 0.04085 Eigenvalues --- 0.04232 0.04425 0.04505 0.04531 0.04645 Eigenvalues --- 0.05570 0.05712 0.06542 0.07333 0.08176 Eigenvalues --- 0.10571 0.11455 0.11939 0.12106 0.12488 Eigenvalues --- 0.12925 0.13015 0.13779 0.13920 0.14350 Eigenvalues --- 0.14741 0.17038 0.17752 0.18315 0.18876 Eigenvalues --- 0.21218 0.25982 0.27939 0.28276 0.30352 Eigenvalues --- 0.30957 0.31186 0.32163 0.32654 0.33518 Eigenvalues --- 0.33904 0.33981 0.34094 0.34232 0.34507 Eigenvalues --- 0.34677 0.34751 0.35019 0.35259 0.36336 Eigenvalues --- 0.43998 0.52826 Angle between quadratic step and forces= 80.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012897 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R2 2.05981 0.00000 0.00000 -0.00001 -0.00001 2.05980 R3 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R4 2.87977 0.00000 0.00000 0.00000 0.00000 2.87977 R5 2.89906 0.00001 0.00000 0.00003 0.00003 2.89908 R6 2.87764 0.00000 0.00000 0.00000 0.00000 2.87763 R7 2.71866 -0.00001 0.00000 -0.00002 -0.00002 2.71864 R8 2.06952 0.00000 0.00000 0.00000 0.00000 2.06951 R9 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 R10 2.80829 0.00000 0.00000 0.00000 0.00000 2.80828 R11 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R12 2.80365 0.00000 0.00000 0.00001 0.00001 2.80365 R13 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R14 2.07766 0.00000 0.00000 -0.00001 -0.00001 2.07765 R15 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05838 R16 2.06075 0.00000 0.00000 0.00000 0.00000 2.06075 R17 2.05728 0.00000 0.00000 -0.00001 -0.00001 2.05727 R18 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R19 2.69157 0.00000 0.00000 0.00001 0.00001 2.69158 R20 1.81748 -0.00001 0.00000 -0.00001 -0.00001 1.81747 A1 1.89160 0.00000 0.00000 -0.00001 -0.00001 1.89159 A2 1.90307 0.00000 0.00000 -0.00001 -0.00001 1.90305 A3 1.92962 0.00000 0.00000 -0.00002 -0.00002 1.92961 A4 1.88193 0.00000 0.00000 0.00003 0.00003 1.88196 A5 1.92333 0.00000 0.00000 -0.00001 -0.00001 1.92332 A6 1.93313 0.00000 0.00000 0.00002 0.00002 1.93315 A7 1.92340 0.00000 0.00000 0.00000 0.00000 1.92340 A8 1.94238 0.00000 0.00000 0.00002 0.00002 1.94240 A9 1.92370 0.00000 0.00000 0.00001 0.00001 1.92371 A10 1.94908 0.00000 0.00000 -0.00001 -0.00001 1.94908 A11 1.78864 0.00000 0.00000 0.00000 0.00000 1.78863 A12 1.93119 0.00000 0.00000 -0.00001 -0.00001 1.93118 A13 1.87523 0.00000 0.00000 -0.00001 -0.00001 1.87522 A14 1.87800 0.00000 0.00000 0.00000 0.00000 1.87800 A15 2.02080 0.00000 0.00000 0.00002 0.00002 2.02082 A16 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 A17 1.91747 0.00000 0.00000 -0.00001 -0.00001 1.91746 A18 1.92308 0.00000 0.00000 0.00000 0.00000 1.92308 A19 2.06769 0.00000 0.00000 0.00002 0.00002 2.06771 A20 2.09867 0.00000 0.00000 -0.00001 -0.00001 2.09865 A21 2.08581 0.00000 0.00000 0.00001 0.00001 2.08583 A22 1.94527 0.00000 0.00000 -0.00001 -0.00001 1.94526 A23 1.95063 0.00000 0.00000 -0.00001 -0.00001 1.95061 A24 1.95268 0.00000 0.00000 0.00001 0.00001 1.95269 A25 1.85265 0.00000 0.00000 0.00000 0.00000 1.85264 A26 1.88907 0.00000 0.00000 0.00000 0.00000 1.88907 A27 1.86868 0.00000 0.00000 0.00001 0.00001 1.86868 A28 1.91548 0.00000 0.00000 0.00001 0.00001 1.91549 A29 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A30 1.93086 0.00000 0.00000 0.00000 0.00000 1.93086 A31 1.89243 0.00000 0.00000 0.00000 0.00000 1.89243 A32 1.89423 0.00000 0.00000 -0.00003 -0.00003 1.89421 A33 1.89968 0.00000 0.00000 0.00002 0.00002 1.89970 A34 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A35 1.76864 0.00000 0.00000 0.00000 0.00000 1.76864 D1 0.99385 0.00000 0.00000 0.00014 0.00014 0.99399 D2 -3.11718 0.00000 0.00000 0.00014 0.00014 -3.11704 D3 -0.96777 0.00000 0.00000 0.00014 0.00014 -0.96763 D4 -1.09689 0.00000 0.00000 0.00017 0.00017 -1.09672 D5 1.07527 0.00000 0.00000 0.00017 0.00017 1.07544 D6 -3.05851 0.00000 0.00000 0.00017 0.00017 -3.05834 D7 3.10536 0.00000 0.00000 0.00013 0.00013 3.10548 D8 -1.00567 0.00000 0.00000 0.00013 0.00013 -1.00555 D9 1.14373 0.00000 0.00000 0.00013 0.00013 1.14386 D10 1.00402 0.00000 0.00000 0.00001 0.00001 1.00403 D11 -0.96977 0.00000 0.00000 0.00002 0.00002 -0.96975 D12 -3.12924 0.00000 0.00000 0.00001 0.00001 -3.12923 D13 -1.16428 0.00000 0.00000 0.00000 0.00000 -1.16428 D14 -3.13807 0.00000 0.00000 0.00001 0.00001 -3.13806 D15 0.98564 0.00000 0.00000 0.00000 0.00000 0.98564 D16 3.05130 0.00000 0.00000 0.00002 0.00002 3.05131 D17 1.07751 0.00000 0.00000 0.00003 0.00003 1.07753 D18 -1.08196 0.00000 0.00000 0.00002 0.00002 -1.08195 D19 -1.08706 0.00000 0.00000 0.00024 0.00024 -1.08681 D20 3.10893 0.00000 0.00000 0.00024 0.00024 3.10916 D21 1.00271 0.00000 0.00000 0.00022 0.00022 1.00293 D22 1.07056 0.00000 0.00000 0.00024 0.00024 1.07080 D23 -1.01665 0.00000 0.00000 0.00024 0.00024 -1.01641 D24 -3.12286 0.00000 0.00000 0.00022 0.00022 -3.12265 D25 3.05101 0.00000 0.00000 0.00023 0.00023 3.05124 D26 0.96381 0.00000 0.00000 0.00022 0.00022 0.96403 D27 -1.14241 0.00000 0.00000 0.00020 0.00020 -1.14221 D28 -1.13416 0.00000 0.00000 0.00005 0.00005 -1.13411 D29 3.10196 0.00000 0.00000 0.00005 0.00005 3.10201 D30 1.02177 0.00000 0.00000 0.00007 0.00007 1.02183 D31 0.56691 0.00000 0.00000 0.00009 0.00009 0.56700 D32 -2.84088 0.00000 0.00000 0.00016 0.00016 -2.84072 D33 2.69449 0.00000 0.00000 0.00009 0.00009 2.69457 D34 -0.71331 0.00000 0.00000 0.00016 0.00016 -0.71315 D35 -1.56885 0.00000 0.00000 0.00008 0.00008 -1.56877 D36 1.30655 0.00000 0.00000 0.00015 0.00015 1.30670 D37 0.84743 0.00000 0.00000 0.00008 0.00008 0.84750 D38 -1.22252 0.00000 0.00000 0.00009 0.00009 -1.22242 D39 2.96526 0.00000 0.00000 0.00008 0.00008 2.96535 D40 -2.56312 0.00000 0.00000 0.00015 0.00015 -2.56297 D41 1.65012 0.00000 0.00000 0.00017 0.00017 1.65029 D42 -0.44528 0.00000 0.00000 0.00016 0.00016 -0.44512 D43 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.239157D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5239 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5228 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4387 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0951 -DE/DX = 0.0 ! ! R9 R(6,8) 1.101 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4861 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0812 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4836 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0994 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0881 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4243 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3805 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0377 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5592 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.8266 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1985 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7601 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2028 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2904 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.2202 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6742 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4813 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6489 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4425 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6016 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.783 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.4253 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8629 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.1843 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.4701 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.2447 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5083 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4559 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7626 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8804 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1488 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2356 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.0672 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7489 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6002 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6301 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.4281 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.5315 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.8436 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9249 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3354 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9435 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.601 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.4492 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.8469 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.6085 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -175.2396 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9238 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.6208 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 65.5311 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 57.526 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -55.5639 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.2924 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.7085 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -179.7983 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.4732 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 174.8263 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 61.7365 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -61.992 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.2837 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 178.1283 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.4511 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 61.3383 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -58.2497 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.9269 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.8102 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 55.2221 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -65.4551 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.9827 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.7293 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.5429 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 32.4816 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -162.7706 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 154.3827 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -40.8695 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -89.8883 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 74.8596 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.5539 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -70.0451 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.8971 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -146.8559 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 94.5451 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -25.5127 -DE/DX = 0.0 ! ! 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THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 5 days 3 hours 31 minutes 7.6 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 06:54:33 2018.