Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8148186/Gau-18482.inp" -scrdir="/scratch/8148186/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 18487. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-1ts43.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.60909 -1.86394 0.59476 1 0.95199 -2.71603 0.39618 1 2.62782 -2.1245 0.29161 1 1.60642 -1.66363 1.67209 6 1.12199 -0.6494 -0.18085 1 1.2115 -0.80319 -1.26372 6 -0.35807 -0.25983 0.14982 1 -0.50834 -0.38088 1.23091 6 -0.72367 1.14828 -0.28032 1 -1.16878 1.18263 -1.27919 1 0.5451 1.62515 -0.56115 6 -1.33296 2.07997 0.73774 1 -0.72455 2.13353 1.64856 1 -1.44475 3.0943 0.34005 1 -2.33223 1.72003 1.03038 8 1.95492 0.44818 0.19369 8 1.70355 1.51727 -0.70879 1 -2.97503 -1.14989 -0.8941 8 -1.12208 -1.26438 -0.53213 8 -2.49731 -1.15707 -0.04509 Add virtual bond connecting atoms O17 and H11 Dist= 2.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5212 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0974 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5658 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0982 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5171 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4345 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5085 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1728 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1017 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4215 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9742 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4629 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8657 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6215 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.6894 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5508 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3002 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7662 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4151 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.1819 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.05 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.6845 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.602 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.7434 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.0481 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.5064 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.2268 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3931 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.5374 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.7581 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.7081 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.6358 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.6214 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.5058 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6024 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.1099 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.2391 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.3708 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.8453 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.9652 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.4356 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 106.9203 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.8686 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.5887 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 57.251 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 175.8119 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.3152 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 177.1548 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -64.2842 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.5173 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -62.643 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 55.9179 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 40.147 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 162.9248 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -74.6924 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 164.4874 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -72.7348 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 49.648 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -78.0114 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 44.7664 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 167.1492 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.2561 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.8462 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.7084 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 93.0892 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -127.2181 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -145.435 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -5.7424 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -23.8494 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 115.8433 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 167.8862 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 53.3991 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -69.2318 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 52.2836 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 173.4713 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -66.7944 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -169.1552 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -47.9675 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 71.7669 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 56.1242 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 131.1641 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609094 -1.863942 0.594764 2 1 0 0.951988 -2.716033 0.396180 3 1 0 2.627824 -2.124498 0.291608 4 1 0 1.606419 -1.663632 1.672086 5 6 0 1.121992 -0.649401 -0.180854 6 1 0 1.211499 -0.803193 -1.263721 7 6 0 -0.358074 -0.259831 0.149819 8 1 0 -0.508339 -0.380879 1.230915 9 6 0 -0.723669 1.148281 -0.280319 10 1 0 -1.168776 1.182627 -1.279187 11 1 0 0.545097 1.625150 -0.561154 12 6 0 -1.332958 2.079967 0.737741 13 1 0 -0.724551 2.133526 1.648559 14 1 0 -1.444754 3.094305 0.340047 15 1 0 -2.332229 1.720029 1.030378 16 8 0 1.954915 0.448184 0.193690 17 8 0 1.703545 1.517269 -0.708785 18 1 0 -2.975034 -1.149890 -0.894095 19 8 0 -1.122080 -1.264377 -0.532128 20 8 0 -2.497312 -1.157071 -0.045091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094204 0.000000 3 H 1.094351 1.780246 0.000000 4 H 1.095789 1.778697 1.778028 0.000000 5 C 1.521171 2.152403 2.160246 2.167192 0.000000 6 H 2.176519 2.545894 2.484124 3.084685 1.097390 7 C 2.576994 2.794617 3.523163 2.854328 1.565792 8 H 2.662271 2.877895 3.709181 2.512427 2.173287 9 C 3.909097 4.265958 4.719183 4.141020 2.578375 10 H 4.528779 4.743843 5.274338 4.951051 3.132137 11 H 3.826487 4.464070 4.373193 4.114590 2.377187 12 C 4.922452 5.323463 5.793475 4.850512 3.784184 13 H 4.747224 5.281804 5.586636 4.455601 3.808038 14 H 5.828815 6.285503 6.619981 5.807060 4.568901 15 H 5.344963 5.555802 6.318884 5.232007 4.360381 16 O 2.371999 3.325528 2.661031 2.601321 1.427843 17 O 3.625017 4.439215 3.888129 3.974432 2.304642 18 H 4.872453 4.420307 5.809283 5.276261 4.188654 19 O 3.014743 2.696446 3.934480 3.530251 2.353178 20 O 4.215644 3.810873 5.226500 4.477266 3.657256 6 7 8 9 10 6 H 0.000000 7 C 2.181031 0.000000 8 H 3.059314 1.098181 0.000000 9 C 2.918939 1.517056 2.160677 0.000000 10 H 3.099908 2.186317 3.030073 1.094092 0.000000 11 H 2.614296 2.207794 2.888839 1.384211 1.910172 12 C 4.335057 2.602058 2.641776 1.508548 2.213634 13 H 4.566616 2.847575 2.558008 2.165936 3.110183 14 H 4.981791 3.530905 3.707752 2.166063 2.520436 15 H 4.918084 2.931300 2.789373 2.152275 2.641309 16 O 2.059771 2.419324 2.798357 2.808849 3.530753 17 O 2.436105 2.854042 3.501119 2.492208 2.947469 18 H 4.217094 2.954732 3.345389 3.275203 2.975147 19 O 2.488676 1.434528 2.065325 2.458263 2.558927 20 O 3.919894 2.327954 2.487304 2.918183 2.960099 11 12 13 14 15 11 H 0.000000 12 C 2.328321 0.000000 13 H 2.598708 1.096639 0.000000 14 H 2.632506 1.095235 1.775948 0.000000 15 H 3.289526 1.101696 1.771371 1.775613 0.000000 16 O 1.985604 3.710636 3.483757 4.310583 4.549422 17 O 1.172789 3.410193 3.439839 3.674082 4.399235 18 H 4.494777 3.973824 4.723408 4.677398 3.514716 19 O 3.336119 3.583528 4.056990 4.456783 3.579464 20 O 4.154916 3.528025 4.103555 4.396636 3.075970 16 17 18 19 20 16 O 0.000000 17 O 1.421475 0.000000 18 H 5.295424 5.388616 0.000000 19 O 3.595494 3.968995 1.891445 0.000000 20 O 4.738796 5.023921 0.974206 1.462868 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609095 -1.863941 0.594764 2 1 0 0.951989 -2.716033 0.396180 3 1 0 2.627825 -2.124497 0.291608 4 1 0 1.606420 -1.663631 1.672086 5 6 0 1.121992 -0.649400 -0.180854 6 1 0 1.211499 -0.803192 -1.263721 7 6 0 -0.358074 -0.259831 0.149819 8 1 0 -0.508339 -0.380879 1.230915 9 6 0 -0.723669 1.148281 -0.280319 10 1 0 -1.168776 1.182627 -1.279187 11 1 0 0.545096 1.625150 -0.561154 12 6 0 -1.332959 2.079967 0.737741 13 1 0 -0.724552 2.133526 1.648559 14 1 0 -1.444755 3.094304 0.340047 15 1 0 -2.332230 1.720028 1.030378 16 8 0 1.954915 0.448185 0.193690 17 8 0 1.703544 1.517270 -0.708785 18 1 0 -2.975034 -1.149891 -0.894095 19 8 0 -1.122079 -1.264377 -0.532128 20 8 0 -2.497311 -1.157072 -0.045091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8353258 1.3454236 0.8802012 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.7196956880 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.7081922938 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.816585140 A.U. after 18 cycles NFock= 18 Conv=0.82D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.84622567D+02 **** Warning!!: The largest beta MO coefficient is 0.84749958D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-01 9.01D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.95D-03 1.86D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.92D-04 3.64D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.61D-06 3.19D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-07 3.92D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-09 4.68D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-11 3.15D-07. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-13 3.12D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 6.93D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.32D-15 5.70D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.37D-15 4.24D-09. 8 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.70D-15 3.89D-09. 8 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 5.89D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 505 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33093 -19.32553 -19.32026 -19.30917 -10.36226 Alpha occ. eigenvalues -- -10.35961 -10.32407 -10.29669 -10.28887 -1.23593 Alpha occ. eigenvalues -- -1.22988 -1.03923 -0.99626 -0.90544 -0.85070 Alpha occ. eigenvalues -- -0.79285 -0.71504 -0.69808 -0.64697 -0.61720 Alpha occ. eigenvalues -- -0.58398 -0.57525 -0.56289 -0.53619 -0.52067 Alpha occ. eigenvalues -- -0.50949 -0.50394 -0.49078 -0.48085 -0.46658 Alpha occ. eigenvalues -- -0.45196 -0.43852 -0.42496 -0.41148 -0.36855 Alpha occ. eigenvalues -- -0.35535 -0.30951 Alpha virt. eigenvalues -- 0.02539 0.03584 0.03696 0.04073 0.05276 Alpha virt. eigenvalues -- 0.05599 0.05738 0.06054 0.06733 0.07523 Alpha virt. eigenvalues -- 0.07887 0.08144 0.09944 0.10572 0.11184 Alpha virt. eigenvalues -- 0.11448 0.11633 0.12001 0.12456 0.12971 Alpha virt. eigenvalues -- 0.13488 0.13933 0.14126 0.14362 0.15026 Alpha virt. eigenvalues -- 0.15159 0.15817 0.16087 0.16820 0.17409 Alpha virt. eigenvalues -- 0.17918 0.19053 0.19264 0.20003 0.20337 Alpha virt. eigenvalues -- 0.20905 0.21824 0.22052 0.22861 0.22892 Alpha virt. eigenvalues -- 0.23930 0.24381 0.24590 0.24902 0.25166 Alpha virt. eigenvalues -- 0.25705 0.26381 0.26514 0.27352 0.27715 Alpha virt. eigenvalues -- 0.28116 0.28617 0.28919 0.30279 0.31121 Alpha virt. eigenvalues -- 0.31352 0.31840 0.32176 0.32635 0.32686 Alpha virt. eigenvalues -- 0.33129 0.34449 0.34949 0.35157 0.35609 Alpha virt. eigenvalues -- 0.36138 0.36635 0.36988 0.37793 0.38038 Alpha virt. eigenvalues -- 0.38196 0.38685 0.39505 0.40123 0.40289 Alpha virt. eigenvalues -- 0.40527 0.40962 0.41379 0.41899 0.42419 Alpha virt. eigenvalues -- 0.42631 0.43374 0.43819 0.43859 0.44556 Alpha virt. eigenvalues -- 0.44985 0.45024 0.45484 0.46222 0.47291 Alpha virt. eigenvalues -- 0.47531 0.47871 0.48440 0.49762 0.50280 Alpha virt. eigenvalues -- 0.50725 0.51448 0.51903 0.52211 0.52894 Alpha virt. eigenvalues -- 0.53313 0.53534 0.53754 0.54110 0.54867 Alpha virt. eigenvalues -- 0.56087 0.56412 0.57200 0.58000 0.58439 Alpha virt. eigenvalues -- 0.58740 0.58914 0.60402 0.60587 0.61345 Alpha virt. eigenvalues -- 0.61849 0.62484 0.63381 0.64548 0.65066 Alpha virt. eigenvalues -- 0.65282 0.66177 0.66652 0.67482 0.69430 Alpha virt. eigenvalues -- 0.70550 0.71162 0.71693 0.72553 0.73389 Alpha virt. eigenvalues -- 0.73637 0.74194 0.74947 0.76130 0.77035 Alpha virt. eigenvalues -- 0.77690 0.78037 0.78174 0.78670 0.79676 Alpha virt. eigenvalues -- 0.80250 0.81427 0.81721 0.82582 0.82744 Alpha virt. eigenvalues -- 0.83853 0.83957 0.84520 0.85702 0.85880 Alpha virt. eigenvalues -- 0.86497 0.87298 0.88000 0.89189 0.89542 Alpha virt. eigenvalues -- 0.90335 0.90962 0.91249 0.91663 0.92011 Alpha virt. eigenvalues -- 0.92508 0.93696 0.93919 0.94749 0.95065 Alpha virt. eigenvalues -- 0.95814 0.96644 0.96775 0.97598 0.97846 Alpha virt. eigenvalues -- 0.99436 0.99745 1.00139 1.00717 1.01301 Alpha virt. eigenvalues -- 1.02232 1.02672 1.03251 1.04003 1.04624 Alpha virt. eigenvalues -- 1.05170 1.05819 1.07253 1.07712 1.08097 Alpha virt. eigenvalues -- 1.08916 1.09213 1.09830 1.10819 1.11822 Alpha virt. eigenvalues -- 1.12537 1.12983 1.13950 1.14081 1.14663 Alpha virt. eigenvalues -- 1.15568 1.16019 1.16740 1.18118 1.19036 Alpha virt. eigenvalues -- 1.19666 1.19879 1.20859 1.21240 1.22059 Alpha virt. eigenvalues -- 1.23307 1.23646 1.25189 1.26041 1.26588 Alpha virt. eigenvalues -- 1.26862 1.27251 1.27943 1.29084 1.29474 Alpha virt. eigenvalues -- 1.29807 1.30132 1.31368 1.32542 1.33390 Alpha virt. eigenvalues -- 1.34480 1.35404 1.36297 1.36751 1.36993 Alpha virt. eigenvalues -- 1.39226 1.39681 1.41689 1.42106 1.42566 Alpha virt. eigenvalues -- 1.43535 1.44009 1.45164 1.45448 1.46559 Alpha virt. eigenvalues -- 1.47741 1.48196 1.49235 1.49954 1.50345 Alpha virt. eigenvalues -- 1.51139 1.51716 1.52659 1.53594 1.53962 Alpha virt. eigenvalues -- 1.54916 1.55523 1.55676 1.57090 1.57599 Alpha virt. eigenvalues -- 1.58472 1.58852 1.59519 1.60138 1.60885 Alpha virt. eigenvalues -- 1.61411 1.61628 1.62485 1.63126 1.63787 Alpha virt. eigenvalues -- 1.65035 1.65806 1.66084 1.66496 1.67421 Alpha virt. eigenvalues -- 1.68014 1.68673 1.69685 1.71034 1.71968 Alpha virt. eigenvalues -- 1.73214 1.73822 1.74180 1.74951 1.75481 Alpha virt. eigenvalues -- 1.76112 1.76730 1.77330 1.79284 1.79740 Alpha virt. eigenvalues -- 1.81111 1.81625 1.83231 1.83377 1.84189 Alpha virt. eigenvalues -- 1.86096 1.86251 1.87432 1.87968 1.88758 Alpha virt. eigenvalues -- 1.90281 1.90391 1.90876 1.91891 1.93682 Alpha virt. eigenvalues -- 1.94820 1.95728 1.95887 1.98003 1.99525 Alpha virt. eigenvalues -- 2.00657 2.01467 2.02615 2.05945 2.06432 Alpha virt. eigenvalues -- 2.07569 2.08314 2.08736 2.09428 2.10278 Alpha virt. eigenvalues -- 2.11496 2.12718 2.13206 2.13726 2.14604 Alpha virt. eigenvalues -- 2.15770 2.16557 2.17928 2.18996 2.19700 Alpha virt. eigenvalues -- 2.20609 2.21975 2.23307 2.24522 2.25776 Alpha virt. eigenvalues -- 2.27241 2.29612 2.29958 2.31182 2.32068 Alpha virt. eigenvalues -- 2.33640 2.34974 2.36309 2.38103 2.38554 Alpha virt. eigenvalues -- 2.39815 2.41291 2.42134 2.42967 2.43243 Alpha virt. eigenvalues -- 2.45627 2.47119 2.49089 2.50714 2.51698 Alpha virt. eigenvalues -- 2.54273 2.55039 2.55681 2.59681 2.60349 Alpha virt. eigenvalues -- 2.61209 2.63035 2.65054 2.67749 2.68991 Alpha virt. eigenvalues -- 2.70013 2.71307 2.72461 2.74742 2.75790 Alpha virt. eigenvalues -- 2.76937 2.79568 2.80633 2.81343 2.83929 Alpha virt. eigenvalues -- 2.84303 2.87564 2.88964 2.90832 2.93074 Alpha virt. eigenvalues -- 2.93242 2.94689 2.97076 2.99091 3.00195 Alpha virt. eigenvalues -- 3.00887 3.04897 3.08049 3.08475 3.09771 Alpha virt. eigenvalues -- 3.13247 3.14870 3.16290 3.20268 3.21452 Alpha virt. eigenvalues -- 3.22249 3.23720 3.25089 3.26461 3.27197 Alpha virt. eigenvalues -- 3.28337 3.30991 3.32018 3.33054 3.33871 Alpha virt. eigenvalues -- 3.37276 3.37601 3.39770 3.41146 3.41800 Alpha virt. eigenvalues -- 3.43560 3.44225 3.46011 3.46915 3.47786 Alpha virt. eigenvalues -- 3.48674 3.50838 3.51276 3.51757 3.55247 Alpha virt. eigenvalues -- 3.56596 3.56819 3.58656 3.59676 3.60714 Alpha virt. eigenvalues -- 3.61027 3.63124 3.64574 3.66298 3.67529 Alpha virt. eigenvalues -- 3.68900 3.69592 3.70240 3.71193 3.72356 Alpha virt. eigenvalues -- 3.73782 3.75114 3.75941 3.78154 3.78763 Alpha virt. eigenvalues -- 3.79689 3.81245 3.82838 3.85864 3.87366 Alpha virt. eigenvalues -- 3.87871 3.89907 3.91394 3.92594 3.94909 Alpha virt. eigenvalues -- 3.95460 3.96892 3.97513 3.97901 3.99214 Alpha virt. eigenvalues -- 4.00517 4.01589 4.03943 4.04396 4.06093 Alpha virt. eigenvalues -- 4.06787 4.08805 4.09416 4.10065 4.11429 Alpha virt. eigenvalues -- 4.14109 4.14748 4.14981 4.16776 4.17827 Alpha virt. eigenvalues -- 4.19275 4.21924 4.22758 4.23223 4.24663 Alpha virt. eigenvalues -- 4.26646 4.27807 4.28620 4.29329 4.32513 Alpha virt. eigenvalues -- 4.34245 4.36147 4.36860 4.36999 4.39264 Alpha virt. eigenvalues -- 4.40034 4.42057 4.42616 4.44101 4.48209 Alpha virt. eigenvalues -- 4.49669 4.50686 4.52451 4.53045 4.54716 Alpha virt. eigenvalues -- 4.56342 4.57501 4.58038 4.59373 4.60558 Alpha virt. eigenvalues -- 4.62454 4.62893 4.64096 4.67611 4.69798 Alpha virt. eigenvalues -- 4.70655 4.72133 4.72931 4.74925 4.76655 Alpha virt. eigenvalues -- 4.78693 4.81363 4.82645 4.85070 4.87816 Alpha virt. eigenvalues -- 4.88602 4.90170 4.92593 4.94421 4.95604 Alpha virt. eigenvalues -- 4.96823 4.97739 5.00088 5.00982 5.02849 Alpha virt. eigenvalues -- 5.04476 5.04754 5.05335 5.06856 5.08848 Alpha virt. eigenvalues -- 5.09054 5.10571 5.11423 5.12789 5.13677 Alpha virt. eigenvalues -- 5.16977 5.19782 5.21524 5.22923 5.24182 Alpha virt. eigenvalues -- 5.25520 5.27491 5.28821 5.30590 5.33074 Alpha virt. eigenvalues -- 5.34473 5.38362 5.39531 5.41944 5.44233 Alpha virt. eigenvalues -- 5.45280 5.47919 5.51461 5.52510 5.53848 Alpha virt. eigenvalues -- 5.59966 5.61891 5.62195 5.65503 5.66001 Alpha virt. eigenvalues -- 5.70150 5.73944 5.79904 5.81115 5.82230 Alpha virt. eigenvalues -- 5.86132 5.90154 5.91681 5.92911 5.94553 Alpha virt. eigenvalues -- 5.99947 6.00203 6.04516 6.09675 6.17077 Alpha virt. eigenvalues -- 6.23978 6.26297 6.29422 6.31008 6.33985 Alpha virt. eigenvalues -- 6.37518 6.40696 6.45400 6.46395 6.49971 Alpha virt. eigenvalues -- 6.50383 6.53137 6.54573 6.56232 6.58038 Alpha virt. eigenvalues -- 6.61733 6.64410 6.65779 6.68224 6.71063 Alpha virt. eigenvalues -- 6.73482 6.75394 6.78747 6.81224 6.83941 Alpha virt. eigenvalues -- 6.85121 6.89081 6.91603 6.93166 6.95453 Alpha virt. eigenvalues -- 6.96154 6.98017 7.03174 7.04887 7.07154 Alpha virt. eigenvalues -- 7.08776 7.10020 7.13703 7.16996 7.20577 Alpha virt. eigenvalues -- 7.22692 7.30699 7.34614 7.40107 7.47160 Alpha virt. eigenvalues -- 7.49350 7.52805 7.58333 7.69328 7.80669 Alpha virt. eigenvalues -- 7.87188 7.92829 7.99437 8.09516 8.31090 Alpha virt. eigenvalues -- 8.41022 14.20372 14.62744 15.00405 15.59076 Alpha virt. eigenvalues -- 16.95323 17.46492 17.95277 18.49534 18.69543 Beta occ. eigenvalues -- -19.33006 -19.32552 -19.31909 -19.29932 -10.36251 Beta occ. eigenvalues -- -10.35922 -10.31617 -10.29684 -10.28889 -1.23378 Beta occ. eigenvalues -- -1.21958 -1.03713 -0.97996 -0.89162 -0.84593 Beta occ. eigenvalues -- -0.79043 -0.70680 -0.68872 -0.64181 -0.60787 Beta occ. eigenvalues -- -0.57878 -0.56853 -0.55121 -0.52847 -0.51756 Beta occ. eigenvalues -- -0.50411 -0.48987 -0.48790 -0.47720 -0.45994 Beta occ. eigenvalues -- -0.44436 -0.43074 -0.42366 -0.39377 -0.36272 Beta occ. eigenvalues -- -0.34069 Beta virt. eigenvalues -- -0.04945 0.02609 0.03624 0.03783 0.04143 Beta virt. eigenvalues -- 0.05365 0.05649 0.05781 0.06192 0.06914 Beta virt. eigenvalues -- 0.07590 0.07979 0.08289 0.10175 0.10669 Beta virt. eigenvalues -- 0.11286 0.11549 0.11705 0.12086 0.12688 Beta virt. eigenvalues -- 0.13196 0.13564 0.14010 0.14249 0.14485 Beta virt. eigenvalues -- 0.15113 0.15233 0.15915 0.16130 0.16967 Beta virt. eigenvalues -- 0.17538 0.17984 0.19257 0.19369 0.20222 Beta virt. eigenvalues -- 0.20477 0.21069 0.22026 0.22187 0.23018 Beta virt. eigenvalues -- 0.23145 0.23985 0.24564 0.24709 0.24976 Beta virt. eigenvalues -- 0.25343 0.25791 0.26538 0.26863 0.27497 Beta virt. eigenvalues -- 0.27947 0.28274 0.28843 0.29097 0.30379 Beta virt. eigenvalues -- 0.31259 0.31530 0.31957 0.32283 0.32733 Beta virt. eigenvalues -- 0.32861 0.33274 0.34558 0.35018 0.35244 Beta virt. eigenvalues -- 0.35677 0.36233 0.36906 0.37086 0.37986 Beta virt. eigenvalues -- 0.38276 0.38313 0.38904 0.39584 0.40259 Beta virt. eigenvalues -- 0.40542 0.40643 0.41033 0.41756 0.42063 Beta virt. eigenvalues -- 0.42508 0.42731 0.43563 0.43901 0.44055 Beta virt. eigenvalues -- 0.44911 0.45116 0.45173 0.45641 0.46351 Beta virt. eigenvalues -- 0.47470 0.47665 0.47937 0.48605 0.49865 Beta virt. eigenvalues -- 0.50462 0.50861 0.51633 0.51980 0.52281 Beta virt. eigenvalues -- 0.53038 0.53447 0.53699 0.53810 0.54536 Beta virt. eigenvalues -- 0.54969 0.56414 0.56664 0.57303 0.58115 Beta virt. eigenvalues -- 0.58562 0.58773 0.59010 0.60477 0.60752 Beta virt. eigenvalues -- 0.61468 0.61907 0.62667 0.63518 0.64589 Beta virt. eigenvalues -- 0.65119 0.65335 0.66264 0.66799 0.67550 Beta virt. eigenvalues -- 0.69525 0.70851 0.71232 0.71731 0.72617 Beta virt. eigenvalues -- 0.73461 0.73682 0.74320 0.75062 0.76267 Beta virt. eigenvalues -- 0.77108 0.77746 0.78121 0.78247 0.78873 Beta virt. eigenvalues -- 0.79736 0.80409 0.81566 0.81851 0.82644 Beta virt. eigenvalues -- 0.82824 0.83922 0.84097 0.84592 0.85789 Beta virt. eigenvalues -- 0.85976 0.86537 0.87423 0.88058 0.89270 Beta virt. eigenvalues -- 0.89586 0.90449 0.91006 0.91335 0.91750 Beta virt. eigenvalues -- 0.92186 0.92709 0.93845 0.94018 0.94870 Beta virt. eigenvalues -- 0.95135 0.95876 0.96817 0.96928 0.97680 Beta virt. eigenvalues -- 0.97928 0.99532 0.99831 1.00201 1.00852 Beta virt. eigenvalues -- 1.01366 1.02309 1.02802 1.03405 1.04164 Beta virt. eigenvalues -- 1.04771 1.05264 1.05971 1.07320 1.07801 Beta virt. eigenvalues -- 1.08241 1.08963 1.09271 1.09875 1.10862 Beta virt. eigenvalues -- 1.11945 1.12562 1.13134 1.14018 1.14152 Beta virt. eigenvalues -- 1.14798 1.15599 1.16160 1.16827 1.18212 Beta virt. eigenvalues -- 1.19122 1.19689 1.19956 1.20966 1.21339 Beta virt. eigenvalues -- 1.22302 1.23398 1.23690 1.25304 1.26143 Beta virt. eigenvalues -- 1.26611 1.26921 1.27329 1.27987 1.29160 Beta virt. eigenvalues -- 1.29492 1.29989 1.30167 1.31412 1.32631 Beta virt. eigenvalues -- 1.33516 1.34535 1.35525 1.36355 1.36814 Beta virt. eigenvalues -- 1.37056 1.39387 1.39723 1.41741 1.42234 Beta virt. eigenvalues -- 1.42604 1.43695 1.44105 1.45288 1.45577 Beta virt. eigenvalues -- 1.46726 1.47851 1.48284 1.49352 1.50076 Beta virt. eigenvalues -- 1.50483 1.51338 1.51895 1.52761 1.53726 Beta virt. eigenvalues -- 1.54068 1.54978 1.55622 1.55755 1.57206 Beta virt. eigenvalues -- 1.57696 1.58569 1.58969 1.59823 1.60286 Beta virt. eigenvalues -- 1.61010 1.61519 1.61666 1.62622 1.63190 Beta virt. eigenvalues -- 1.63888 1.65197 1.65910 1.66328 1.66776 Beta virt. eigenvalues -- 1.67570 1.68371 1.68835 1.69887 1.71220 Beta virt. eigenvalues -- 1.72164 1.73229 1.73935 1.74299 1.75156 Beta virt. eigenvalues -- 1.75615 1.76378 1.76876 1.77640 1.79382 Beta virt. eigenvalues -- 1.79953 1.81348 1.81788 1.83391 1.83605 Beta virt. eigenvalues -- 1.84340 1.86187 1.86335 1.87509 1.88081 Beta virt. eigenvalues -- 1.88941 1.90518 1.90644 1.91084 1.91984 Beta virt. eigenvalues -- 1.94003 1.95020 1.95886 1.96084 1.98192 Beta virt. eigenvalues -- 1.99977 2.00805 2.01701 2.02884 2.06051 Beta virt. eigenvalues -- 2.06620 2.07691 2.08635 2.09009 2.09530 Beta virt. eigenvalues -- 2.10361 2.11623 2.12800 2.13387 2.13971 Beta virt. eigenvalues -- 2.14732 2.15983 2.16734 2.18120 2.19171 Beta virt. eigenvalues -- 2.20012 2.20773 2.22204 2.23415 2.24758 Beta virt. eigenvalues -- 2.26064 2.27683 2.29767 2.30221 2.31347 Beta virt. eigenvalues -- 2.32337 2.33943 2.35318 2.36563 2.38398 Beta virt. eigenvalues -- 2.38818 2.40069 2.41415 2.42234 2.43069 Beta virt. eigenvalues -- 2.43473 2.45995 2.47265 2.49474 2.50944 Beta virt. eigenvalues -- 2.51985 2.54476 2.55527 2.56286 2.59854 Beta virt. eigenvalues -- 2.60635 2.61463 2.63345 2.65253 2.67976 Beta virt. eigenvalues -- 2.69163 2.70101 2.71532 2.72601 2.74972 Beta virt. eigenvalues -- 2.75956 2.77204 2.79948 2.80869 2.81521 Beta virt. eigenvalues -- 2.84083 2.84567 2.87829 2.89380 2.91313 Beta virt. eigenvalues -- 2.93246 2.93475 2.95055 2.97418 2.99342 Beta virt. eigenvalues -- 3.00523 3.01268 3.05091 3.08315 3.08658 Beta virt. eigenvalues -- 3.09974 3.13457 3.15225 3.16474 3.20510 Beta virt. eigenvalues -- 3.21613 3.22471 3.23963 3.25344 3.26753 Beta virt. eigenvalues -- 3.27482 3.28636 3.31204 3.32489 3.33231 Beta virt. eigenvalues -- 3.34212 3.37525 3.38170 3.40190 3.41543 Beta virt. eigenvalues -- 3.42042 3.43738 3.44616 3.46252 3.47227 Beta virt. eigenvalues -- 3.48016 3.48962 3.51028 3.51789 3.52115 Beta virt. eigenvalues -- 3.55462 3.56815 3.57029 3.59227 3.59866 Beta virt. eigenvalues -- 3.61144 3.61330 3.63565 3.65029 3.66624 Beta virt. eigenvalues -- 3.67877 3.69123 3.69853 3.70443 3.71489 Beta virt. eigenvalues -- 3.72580 3.74007 3.75447 3.76273 3.78436 Beta virt. eigenvalues -- 3.79075 3.80287 3.81416 3.83352 3.86219 Beta virt. eigenvalues -- 3.87603 3.88204 3.90159 3.91695 3.93373 Beta virt. eigenvalues -- 3.95006 3.95775 3.97420 3.97775 3.98090 Beta virt. eigenvalues -- 3.99401 4.01259 4.02034 4.04253 4.04507 Beta virt. eigenvalues -- 4.06256 4.06928 4.09041 4.09591 4.10539 Beta virt. eigenvalues -- 4.11607 4.14213 4.15070 4.15270 4.17381 Beta virt. eigenvalues -- 4.18229 4.19742 4.22145 4.23141 4.23513 Beta virt. eigenvalues -- 4.25106 4.26929 4.28157 4.28910 4.29639 Beta virt. eigenvalues -- 4.32800 4.34495 4.36353 4.37135 4.37394 Beta virt. eigenvalues -- 4.39610 4.40243 4.42355 4.42760 4.44183 Beta virt. eigenvalues -- 4.48498 4.50057 4.50833 4.52796 4.53609 Beta virt. eigenvalues -- 4.54901 4.56492 4.57674 4.58337 4.59568 Beta virt. eigenvalues -- 4.60819 4.62688 4.63109 4.64443 4.67933 Beta virt. eigenvalues -- 4.69951 4.71000 4.72357 4.73123 4.75105 Beta virt. eigenvalues -- 4.76921 4.78956 4.81613 4.82842 4.85369 Beta virt. eigenvalues -- 4.88061 4.88945 4.90430 4.92766 4.94697 Beta virt. eigenvalues -- 4.95846 4.97206 4.97950 5.00240 5.01267 Beta virt. eigenvalues -- 5.03072 5.04592 5.05206 5.05673 5.07127 Beta virt. eigenvalues -- 5.09025 5.09292 5.10707 5.11629 5.12979 Beta virt. eigenvalues -- 5.13878 5.17316 5.20020 5.21700 5.23038 Beta virt. eigenvalues -- 5.24428 5.25782 5.27815 5.29113 5.30789 Beta virt. eigenvalues -- 5.33371 5.34674 5.38577 5.39721 5.42166 Beta virt. eigenvalues -- 5.44481 5.45861 5.48123 5.51624 5.52701 Beta virt. eigenvalues -- 5.54153 5.60034 5.62284 5.62463 5.65814 Beta virt. eigenvalues -- 5.66441 5.70909 5.74425 5.80134 5.81442 Beta virt. eigenvalues -- 5.83070 5.86303 5.90428 5.91847 5.92991 Beta virt. eigenvalues -- 5.94754 6.00124 6.00564 6.04612 6.09939 Beta virt. eigenvalues -- 6.17286 6.24444 6.26692 6.29662 6.31342 Beta virt. eigenvalues -- 6.34467 6.38279 6.40819 6.45920 6.47172 Beta virt. eigenvalues -- 6.50145 6.50494 6.53217 6.54921 6.56349 Beta virt. eigenvalues -- 6.58352 6.62755 6.64656 6.66033 6.68622 Beta virt. eigenvalues -- 6.72480 6.73805 6.75586 6.79120 6.81274 Beta virt. eigenvalues -- 6.84099 6.85396 6.90542 6.91835 6.93413 Beta virt. eigenvalues -- 6.95669 6.96353 6.98657 7.04345 7.05377 Beta virt. eigenvalues -- 7.07493 7.09581 7.10875 7.14244 7.17570 Beta virt. eigenvalues -- 7.21539 7.24341 7.31437 7.35231 7.41143 Beta virt. eigenvalues -- 7.47539 7.50540 7.52965 7.59794 7.69755 Beta virt. eigenvalues -- 7.81726 7.87408 7.94864 8.00872 8.09605 Beta virt. eigenvalues -- 8.31168 8.41512 14.21651 14.62846 15.00556 Beta virt. eigenvalues -- 15.59142 16.95875 17.46542 17.95313 18.50199 Beta virt. eigenvalues -- 18.69574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.230365 0.379895 0.430177 0.408129 -0.315901 -0.135823 2 H 0.379895 0.344066 -0.004090 -0.005583 0.004918 -0.003109 3 H 0.430177 -0.004090 0.370083 0.001674 -0.029016 -0.009998 4 H 0.408129 -0.005583 0.001674 0.427307 -0.022100 -0.011136 5 C -0.315901 0.004918 -0.029016 -0.022100 5.866615 0.456186 6 H -0.135823 -0.003109 -0.009998 -0.011136 0.456186 0.564319 7 C 0.082903 -0.008650 -0.017449 -0.034559 -0.410811 -0.059086 8 H -0.051017 -0.001503 -0.000878 -0.040040 -0.094349 0.003345 9 C -0.003373 0.007328 0.000714 0.013450 0.101087 -0.026174 10 H 0.009123 0.000413 -0.000344 0.002268 -0.024002 -0.022421 11 H 0.005207 -0.000257 0.000529 0.000035 -0.018211 0.000149 12 C -0.000823 0.000677 -0.000421 0.002073 -0.001401 0.002758 13 H 0.000829 0.000071 0.000029 0.000054 0.011857 0.000154 14 H -0.000316 0.000048 0.000037 -0.000112 -0.003473 -0.000111 15 H 0.000878 -0.000010 -0.000044 0.000237 -0.000866 0.000097 16 O 0.073373 -0.003636 0.010977 0.014246 -0.147663 -0.099116 17 O -0.016655 0.001251 -0.002581 -0.003571 -0.052642 0.015014 18 H 0.001241 0.000550 0.000196 -0.000024 -0.000294 -0.002072 19 O -0.009715 0.002265 0.002987 -0.007423 0.150611 0.014013 20 O -0.005840 -0.003637 -0.000135 -0.002653 -0.007643 -0.003967 7 8 9 10 11 12 1 C 0.082903 -0.051017 -0.003373 0.009123 0.005207 -0.000823 2 H -0.008650 -0.001503 0.007328 0.000413 -0.000257 0.000677 3 H -0.017449 -0.000878 0.000714 -0.000344 0.000529 -0.000421 4 H -0.034559 -0.040040 0.013450 0.002268 0.000035 0.002073 5 C -0.410811 -0.094349 0.101087 -0.024002 -0.018211 -0.001401 6 H -0.059086 0.003345 -0.026174 -0.022421 0.000149 0.002758 7 C 6.160857 0.504363 -0.369477 -0.192469 0.046975 -0.029245 8 H 0.504363 0.601537 -0.191701 -0.014324 -0.005975 -0.016310 9 C -0.369477 -0.191701 6.479796 0.429291 0.127543 0.009825 10 H -0.192469 -0.014324 0.429291 0.597126 -0.019030 -0.067362 11 H 0.046975 -0.005975 0.127543 -0.019030 0.399330 -0.010441 12 C -0.029245 -0.016310 0.009825 -0.067362 -0.010441 5.839496 13 H -0.021024 0.002662 0.019156 -0.004327 -0.014511 0.346296 14 H 0.008906 0.002931 -0.025025 -0.018145 -0.002176 0.446621 15 H -0.011630 -0.010282 -0.002942 0.000794 0.002506 0.382596 16 O 0.054775 0.033173 0.021563 0.015923 0.002710 -0.006810 17 O 0.085678 -0.004404 -0.220443 -0.019994 0.061557 0.007511 18 H -0.043700 -0.003772 0.043479 0.006721 0.000534 0.003652 19 O -0.379713 -0.070217 0.100848 0.059027 -0.007888 -0.000289 20 O -0.064995 0.013740 -0.022367 -0.030978 0.010006 -0.000526 13 14 15 16 17 18 1 C 0.000829 -0.000316 0.000878 0.073373 -0.016655 0.001241 2 H 0.000071 0.000048 -0.000010 -0.003636 0.001251 0.000550 3 H 0.000029 0.000037 -0.000044 0.010977 -0.002581 0.000196 4 H 0.000054 -0.000112 0.000237 0.014246 -0.003571 -0.000024 5 C 0.011857 -0.003473 -0.000866 -0.147663 -0.052642 -0.000294 6 H 0.000154 -0.000111 0.000097 -0.099116 0.015014 -0.002072 7 C -0.021024 0.008906 -0.011630 0.054775 0.085678 -0.043700 8 H 0.002662 0.002931 -0.010282 0.033173 -0.004404 -0.003772 9 C 0.019156 -0.025025 -0.002942 0.021563 -0.220443 0.043479 10 H -0.004327 -0.018145 0.000794 0.015923 -0.019994 0.006721 11 H -0.014511 -0.002176 0.002506 0.002710 0.061557 0.000534 12 C 0.346296 0.446621 0.382596 -0.006810 0.007511 0.003652 13 H 0.364724 -0.000107 -0.001335 0.002603 -0.000509 -0.000619 14 H -0.000107 0.375311 0.001371 0.000722 0.000236 0.000819 15 H -0.001335 0.001371 0.339899 -0.001066 0.000192 0.000530 16 O 0.002603 0.000722 -0.001066 8.703262 -0.200782 0.000099 17 O -0.000509 0.000236 0.000192 -0.200782 8.887065 -0.000194 18 H -0.000619 0.000819 0.000530 0.000099 -0.000194 0.608436 19 O 0.004807 -0.003391 -0.000486 -0.000524 0.001976 0.034239 20 O -0.003556 0.000560 0.013831 -0.001319 -0.000649 0.181328 19 20 1 C -0.009715 -0.005840 2 H 0.002265 -0.003637 3 H 0.002987 -0.000135 4 H -0.007423 -0.002653 5 C 0.150611 -0.007643 6 H 0.014013 -0.003967 7 C -0.379713 -0.064995 8 H -0.070217 0.013740 9 C 0.100848 -0.022367 10 H 0.059027 -0.030978 11 H -0.007888 0.010006 12 C -0.000289 -0.000526 13 H 0.004807 -0.003556 14 H -0.003391 0.000560 15 H -0.000486 0.013831 16 O -0.000524 -0.001319 17 O 0.001976 -0.000649 18 H 0.034239 0.181328 19 O 8.822546 -0.146763 20 O -0.146763 8.381428 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009538 -0.001181 0.002611 -0.001075 -0.023815 0.002067 2 H -0.001181 -0.000329 -0.000015 -0.000014 0.003823 -0.000621 3 H 0.002611 -0.000015 0.000239 0.000198 -0.006305 0.000669 4 H -0.001075 -0.000014 0.000198 -0.000328 -0.002154 0.000185 5 C -0.023815 0.003823 -0.006305 -0.002154 0.124937 -0.021637 6 H 0.002067 -0.000621 0.000669 0.000185 -0.021637 0.007292 7 C 0.016312 -0.001760 0.001746 0.002969 -0.057568 0.027103 8 H -0.000135 0.000092 -0.000088 0.000036 -0.000883 0.000504 9 C -0.011086 0.000145 -0.000332 -0.001577 0.053849 -0.020309 10 H -0.001549 0.000011 -0.000035 -0.000128 0.006548 -0.003126 11 H -0.000309 -0.000024 -0.000094 -0.000145 -0.003454 0.000101 12 C -0.000053 -0.000076 0.000060 0.000169 -0.002378 0.000303 13 H -0.000210 0.000009 -0.000004 -0.000064 0.000562 -0.000200 14 H 0.000150 0.000002 0.000004 0.000034 -0.000426 0.000021 15 H -0.000091 -0.000011 0.000002 -0.000009 0.000191 0.000069 16 O 0.003265 -0.000371 0.001451 -0.000123 -0.012593 -0.000837 17 O 0.006800 -0.000025 0.000141 0.000969 -0.022407 0.009171 18 H -0.000012 -0.000010 0.000003 -0.000003 -0.000104 0.000009 19 O 0.000004 0.000135 -0.000137 -0.000054 0.000229 -0.003123 20 O 0.000148 0.000022 0.000020 -0.000044 -0.000131 0.000180 7 8 9 10 11 12 1 C 0.016312 -0.000135 -0.011086 -0.001549 -0.000309 -0.000053 2 H -0.001760 0.000092 0.000145 0.000011 -0.000024 -0.000076 3 H 0.001746 -0.000088 -0.000332 -0.000035 -0.000094 0.000060 4 H 0.002969 0.000036 -0.001577 -0.000128 -0.000145 0.000169 5 C -0.057568 -0.000883 0.053849 0.006548 -0.003454 -0.002378 6 H 0.027103 0.000504 -0.020309 -0.003126 0.000101 0.000303 7 C 0.085893 -0.001431 -0.114266 -0.028373 0.005827 0.010100 8 H -0.001431 0.004736 0.003034 -0.001321 0.001208 -0.000576 9 C -0.114266 0.003034 0.810775 0.052949 -0.004703 -0.016608 10 H -0.028373 -0.001321 0.052949 -0.018694 -0.002095 0.004936 11 H 0.005827 0.001208 -0.004703 -0.002095 -0.090424 0.000832 12 C 0.010100 -0.000576 -0.016608 0.004936 0.000832 -0.007104 13 H -0.001094 0.000060 0.004172 0.000144 0.000647 0.000351 14 H 0.001984 0.000078 -0.007909 -0.003580 0.002399 0.000866 15 H 0.001342 -0.000027 -0.008436 0.001936 -0.001035 0.014713 16 O -0.011442 0.000022 0.033157 0.002388 -0.001105 -0.002865 17 O 0.051705 0.000742 -0.146865 -0.013458 -0.023227 0.004196 18 H -0.000288 -0.000037 -0.000739 -0.000078 -0.000019 0.000128 19 O -0.021468 0.001784 0.004185 0.006588 -0.001939 -0.000187 20 O 0.003227 -0.000727 -0.000802 -0.000761 0.000257 0.000509 13 14 15 16 17 18 1 C -0.000210 0.000150 -0.000091 0.003265 0.006800 -0.000012 2 H 0.000009 0.000002 -0.000011 -0.000371 -0.000025 -0.000010 3 H -0.000004 0.000004 0.000002 0.001451 0.000141 0.000003 4 H -0.000064 0.000034 -0.000009 -0.000123 0.000969 -0.000003 5 C 0.000562 -0.000426 0.000191 -0.012593 -0.022407 -0.000104 6 H -0.000200 0.000021 0.000069 -0.000837 0.009171 0.000009 7 C -0.001094 0.001984 0.001342 -0.011442 0.051705 -0.000288 8 H 0.000060 0.000078 -0.000027 0.000022 0.000742 -0.000037 9 C 0.004172 -0.007909 -0.008436 0.033157 -0.146865 -0.000739 10 H 0.000144 -0.003580 0.001936 0.002388 -0.013458 -0.000078 11 H 0.000647 0.002399 -0.001035 -0.001105 -0.023227 -0.000019 12 C 0.000351 0.000866 0.014713 -0.002865 0.004196 0.000128 13 H 0.002267 0.001350 0.000893 -0.000127 -0.001019 -0.000002 14 H 0.001350 0.007765 -0.002487 -0.000798 0.002752 -0.000009 15 H 0.000893 -0.002487 0.018355 -0.000075 0.000411 0.000036 16 O -0.000127 -0.000798 -0.000075 0.057732 -0.029272 0.000004 17 O -0.001019 0.002752 0.000411 -0.029272 0.524119 0.000033 18 H -0.000002 -0.000009 0.000036 0.000004 0.000033 -0.000380 19 O 0.000215 -0.000269 0.000069 0.001345 -0.002880 0.000313 20 O 0.000018 0.000070 -0.000196 -0.000091 0.000161 0.000539 19 20 1 C 0.000004 0.000148 2 H 0.000135 0.000022 3 H -0.000137 0.000020 4 H -0.000054 -0.000044 5 C 0.000229 -0.000131 6 H -0.003123 0.000180 7 C -0.021468 0.003227 8 H 0.001784 -0.000727 9 C 0.004185 -0.000802 10 H 0.006588 -0.000761 11 H -0.001939 0.000257 12 C -0.000187 0.000509 13 H 0.000215 0.000018 14 H -0.000269 0.000070 15 H 0.000069 -0.000196 16 O 0.001345 -0.000091 17 O -0.002880 0.000161 18 H 0.000313 0.000539 19 O 0.044200 -0.000352 20 O -0.000352 -0.000207 Mulliken charges and spin densities: 1 2 1 C -1.082658 0.001378 2 H 0.288992 -0.000199 3 H 0.247555 0.000133 4 H 0.257728 -0.001158 5 C 0.537098 0.036283 6 H 0.316977 -0.002179 7 C 0.698350 -0.029481 8 H 0.343019 0.007070 9 C -0.492579 0.628633 10 H 0.292711 0.002302 11 H 0.421407 -0.117304 12 C -0.907879 0.007315 13 H 0.292745 0.007968 14 H 0.215296 0.001998 15 H 0.285730 0.025651 16 O -0.472509 0.039665 17 O -0.538056 0.362046 18 H 0.168849 -0.000615 19 O -0.566910 0.028658 20 O -0.305865 0.001838 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.288383 0.000153 5 C 0.854075 0.034104 7 C 1.041369 -0.022411 9 C -0.199868 0.630935 12 C -0.114109 0.042933 16 O -0.472509 0.039665 17 O -0.116648 0.244742 19 O -0.566910 0.028658 20 O -0.137016 0.001223 APT charges: 1 1 C -2.357897 2 H 0.547261 3 H 0.853297 4 H 0.534244 5 C 0.260530 6 H 0.661934 7 C -0.096096 8 H 0.583915 9 C -0.505624 10 H 0.623956 11 H 0.484242 12 C -2.177779 13 H 0.482966 14 H 0.840578 15 H 0.607126 16 O -0.323260 17 O -0.579563 18 H 0.779155 19 O -0.330634 20 O -0.888351 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.423096 5 C 0.922464 7 C 0.487819 9 C 0.118332 12 C -0.247109 16 O -0.323260 17 O -0.095321 19 O -0.330634 20 O -0.109196 Electronic spatial extent (au): = 1360.7294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7610 Y= -0.5298 Z= -0.3596 Tot= 2.8343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9851 YY= -55.5197 ZZ= -53.1869 XY= -7.3131 XZ= 4.3262 YZ= 1.3317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0878 YY= -0.6225 ZZ= 1.7103 XY= -7.3131 XZ= 4.3262 YZ= 1.3317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.6312 YYY= 0.4816 ZZZ= -3.5914 XYY= -3.6988 XXY= -13.9777 XXZ= -14.4424 XZZ= -6.3982 YZZ= -2.6852 YYZ= -1.0977 XYZ= -2.7117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.2672 YYYY= -687.4892 ZZZZ= -163.2233 XXXY= 22.4629 XXXZ= 44.9674 YYYX= 4.5501 YYYZ= 0.7978 ZZZX= 10.2032 ZZZY= 1.7008 XXYY= -259.3228 XXZZ= -155.9137 YYZZ= -142.9927 XXYZ= 20.3979 YYXZ= 9.6835 ZZXY= 9.7928 N-N= 5.047081922938D+02 E-N=-2.176256219775D+03 KE= 4.946351183495D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.134 -0.468 91.304 -2.089 -3.022 86.058 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00079 -0.88406 -0.31545 -0.29489 2 H(1) -0.00010 -0.44697 -0.15949 -0.14909 3 H(1) 0.00031 1.36875 0.48840 0.45656 4 H(1) -0.00004 -0.16420 -0.05859 -0.05477 5 C(13) 0.00091 1.02792 0.36679 0.34288 6 H(1) 0.00108 4.81417 1.71781 1.60583 7 C(13) 0.00863 9.70617 3.46340 3.23763 8 H(1) 0.00288 12.86375 4.59010 4.29088 9 C(13) 0.07000 78.69179 28.07919 26.24875 10 H(1) -0.00586 -26.19382 -9.34661 -8.73732 11 H(1) -0.02417 -108.04389 -38.55275 -36.03956 12 C(13) -0.00744 -8.36912 -2.98631 -2.79164 13 H(1) 0.00440 19.68665 7.02469 6.56676 14 H(1) 0.00215 9.59093 3.42228 3.19919 15 H(1) 0.02014 90.03698 32.12743 30.03310 16 O(17) 0.02038 -12.35132 -4.40726 -4.11996 17 O(17) 0.03183 -19.29740 -6.88579 -6.43692 18 H(1) 0.00006 0.26527 0.09466 0.08848 19 O(17) 0.02686 -16.28126 -5.80956 -5.43084 20 O(17) -0.00100 0.60908 0.21734 0.20317 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000864 0.002158 -0.001295 2 Atom -0.001391 0.003308 -0.001917 3 Atom -0.000570 0.002401 -0.001831 4 Atom -0.001149 0.001319 -0.000171 5 Atom 0.043063 -0.013643 -0.029420 6 Atom -0.002639 0.005003 -0.002364 7 Atom -0.005042 0.001503 0.003539 8 Atom -0.004378 0.002888 0.001490 9 Atom 0.531798 -0.189550 -0.342248 10 Atom 0.000963 -0.038974 0.038011 11 Atom 0.203802 -0.099867 -0.103935 12 Atom 0.018931 -0.014231 -0.004701 13 Atom -0.006262 -0.004835 0.011097 14 Atom -0.001672 0.008154 -0.006482 15 Atom 0.005273 -0.003348 -0.001924 16 Atom 0.210604 -0.087088 -0.123516 17 Atom 1.540709 -0.839732 -0.700977 18 Atom 0.001982 0.000568 -0.002549 19 Atom -0.059242 0.139362 -0.080120 20 Atom 0.007323 -0.001465 -0.005858 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001992 0.001655 -0.002681 2 Atom -0.000803 0.000111 -0.001292 3 Atom -0.002127 0.000485 -0.001018 4 Atom -0.001292 0.000912 -0.002894 5 Atom -0.004896 -0.008741 -0.002752 6 Atom -0.001983 -0.001051 0.005211 7 Atom -0.002416 -0.010916 -0.008278 8 Atom 0.001204 -0.000275 -0.009140 9 Atom 0.409420 -0.164051 -0.077064 10 Atom 0.013793 0.023987 -0.009019 11 Atom 0.037338 -0.052683 -0.011578 12 Atom -0.006706 -0.020704 0.007970 13 Atom -0.000332 -0.001963 0.007210 14 Atom -0.007696 -0.002486 0.004446 15 Atom 0.000051 -0.007407 0.002935 16 Atom -0.124891 -0.127525 0.084524 17 Atom -0.102867 -0.550844 0.010924 18 Atom 0.003803 0.001223 0.001010 19 Atom 0.009099 0.007924 0.039270 20 Atom 0.013809 -0.001505 -0.003143 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -0.399 -0.143 -0.133 -0.3983 0.2983 0.8674 1 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 0.8191 0.5413 0.1900 Bcc 0.0048 0.640 0.229 0.214 -0.4128 0.7861 -0.4600 Baa -0.0022 -1.188 -0.424 -0.396 0.1025 0.2402 0.9653 2 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 0.9825 0.1272 -0.1359 Bcc 0.0037 1.994 0.712 0.665 -0.1554 0.9623 -0.2230 Baa -0.0021 -1.101 -0.393 -0.367 -0.0009 0.2218 0.9751 3 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.8921 0.4408 -0.0994 Bcc 0.0037 1.994 0.712 0.665 -0.4519 0.8698 -0.1983 Baa -0.0024 -1.291 -0.461 -0.431 0.0819 0.6276 0.7742 4 H(1) Bbb -0.0016 -0.866 -0.309 -0.289 0.9532 0.1776 -0.2448 Bcc 0.0040 2.157 0.770 0.720 -0.2911 0.7580 -0.5836 Baa -0.0311 -4.173 -1.489 -1.392 0.1273 0.1892 0.9737 5 C(13) Bbb -0.0134 -1.793 -0.640 -0.598 0.0544 0.9788 -0.1973 Bcc 0.0445 5.966 2.129 1.990 0.9904 -0.0780 -0.1143 Baa -0.0051 -2.701 -0.964 -0.901 0.0106 -0.4581 0.8888 6 H(1) Bbb -0.0031 -1.656 -0.591 -0.553 0.9791 0.1855 0.0840 Bcc 0.0082 4.358 1.555 1.454 -0.2033 0.8693 0.4505 Baa -0.0153 -2.054 -0.733 -0.685 0.7123 0.3898 0.5837 7 C(13) Bbb 0.0015 0.202 0.072 0.067 -0.5756 0.8003 0.1680 Bcc 0.0138 1.853 0.661 0.618 -0.4017 -0.4556 0.7944 Baa -0.0071 -3.799 -1.355 -1.267 -0.2243 0.6718 0.7060 8 H(1) Bbb -0.0043 -2.299 -0.820 -0.767 0.9722 0.1039 0.2099 Bcc 0.0114 6.097 2.176 2.034 0.0677 0.7334 -0.6764 Baa -0.3763 -50.497 -18.019 -16.844 -0.2567 0.7915 0.5547 9 C(13) Bbb -0.3706 -49.731 -17.745 -16.588 0.3554 -0.4564 0.8157 Bcc 0.7469 100.228 35.764 33.432 0.8988 0.4065 -0.1641 Baa -0.0465 -24.817 -8.855 -8.278 -0.3655 0.9089 0.2007 10 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 0.8229 0.4163 -0.3867 Bcc 0.0498 26.593 9.489 8.871 0.4350 -0.0239 0.9001 Baa -0.1153 -61.511 -21.948 -20.518 0.0963 0.4379 0.8938 11 H(1) Bbb -0.1020 -54.431 -19.422 -18.156 -0.1806 0.8908 -0.4169 Bcc 0.2173 115.942 41.371 38.674 0.9788 0.1213 -0.1649 Baa -0.0200 -2.678 -0.956 -0.893 0.2552 -0.6705 0.6966 12 C(13) Bbb -0.0130 -1.750 -0.624 -0.584 0.4802 0.7132 0.5106 Bcc 0.0330 4.428 1.580 1.477 0.8392 -0.2042 -0.5040 Baa -0.0077 -4.127 -1.472 -1.376 -0.2923 0.8825 -0.3684 13 H(1) Bbb -0.0063 -3.377 -1.205 -1.126 0.9515 0.3069 -0.0198 Bcc 0.0141 7.503 2.677 2.503 -0.0956 0.3563 0.9295 Baa -0.0078 -4.146 -1.480 -1.383 0.1372 -0.2043 0.9692 14 H(1) Bbb -0.0059 -3.142 -1.121 -1.048 0.8739 0.4857 -0.0214 Bcc 0.0137 7.289 2.601 2.431 -0.4664 0.8499 0.2452 Baa -0.0080 -4.252 -1.517 -1.418 0.4275 -0.4881 0.7609 15 H(1) Bbb -0.0021 -1.129 -0.403 -0.377 0.3521 0.8651 0.3572 Bcc 0.0101 5.381 1.920 1.795 0.8326 -0.1152 -0.5417 Baa -0.1937 14.015 5.001 4.675 0.0917 -0.5505 0.8298 16 O(17) Bbb -0.1140 8.251 2.944 2.752 0.4693 0.7588 0.4516 Bcc 0.3077 -22.266 -7.945 -7.427 0.8783 -0.3480 -0.3279 Baa -0.8511 61.588 21.976 20.544 0.1467 0.8676 0.4751 17 O(17) Bbb -0.8218 59.465 21.219 19.835 0.1767 -0.4956 0.8504 Bcc 1.6729 -121.053 -43.195 -40.379 0.9733 -0.0408 -0.2260 Baa -0.0029 -1.528 -0.545 -0.510 -0.1608 -0.1105 0.9808 18 H(1) Bbb -0.0026 -1.384 -0.494 -0.462 -0.6364 0.7712 -0.0175 Bcc 0.0055 2.912 1.039 0.971 0.7544 0.6270 0.1943 Baa -0.0883 6.389 2.280 2.131 -0.2135 -0.1578 0.9641 19 O(17) Bbb -0.0584 4.225 1.508 1.409 0.9757 -0.0850 0.2022 Bcc 0.1467 -10.615 -3.788 -3.541 0.0501 0.9838 0.1721 Baa -0.0120 0.870 0.311 0.290 -0.5451 0.7933 0.2712 20 O(17) Bbb -0.0058 0.419 0.150 0.140 0.2627 -0.1456 0.9538 Bcc 0.0178 -1.289 -0.460 -0.430 0.7962 0.5911 -0.1291 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000814858 0.000726767 -0.000569933 2 1 0.002004608 0.003258103 0.000502177 3 1 -0.003841760 0.001285529 0.000771972 4 1 -0.000375082 -0.000059669 -0.003853745 5 6 0.002412915 0.006618646 0.002830575 6 1 -0.000914519 0.000179549 0.003009699 7 6 -0.001028554 -0.004795766 -0.003377053 8 1 0.000589926 0.000873769 -0.002816896 9 6 -0.003453644 -0.002624917 0.001526497 10 1 0.001880554 -0.000197000 0.003594654 11 1 0.011896611 -0.001453732 -0.001722173 12 6 0.000328706 0.000000935 0.000021620 13 1 -0.001654849 -0.000757475 -0.003666866 14 1 0.000667424 -0.004072669 0.001147000 15 1 0.004107565 0.000653256 -0.001655152 16 8 -0.007987861 0.004162808 -0.011150942 17 8 -0.009845153 -0.011117903 0.011450294 18 1 0.006160678 0.000371884 0.010104008 19 8 -0.010839026 0.007460930 0.009064595 20 8 0.010706320 -0.000513046 -0.015210331 ------------------------------------------------------------------- Cartesian Forces: Max 0.015210331 RMS 0.005321111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017565981 RMS 0.004058551 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20758 0.00087 0.00182 0.00202 0.00255 Eigenvalues --- 0.00862 0.01004 0.02355 0.03242 0.03685 Eigenvalues --- 0.04197 0.04383 0.04473 0.05522 0.05584 Eigenvalues --- 0.05650 0.06138 0.06898 0.06963 0.09704 Eigenvalues --- 0.11172 0.11838 0.12330 0.13133 0.13897 Eigenvalues --- 0.14582 0.14703 0.15953 0.17346 0.17713 Eigenvalues --- 0.18850 0.21085 0.23003 0.24148 0.25139 Eigenvalues --- 0.26330 0.28363 0.29094 0.30135 0.31158 Eigenvalues --- 0.31847 0.32816 0.32931 0.33123 0.33163 Eigenvalues --- 0.33425 0.33452 0.33670 0.33947 0.38508 Eigenvalues --- 0.48271 0.48897 0.64435 1.29546 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93622 0.16466 0.10313 0.09254 -0.08643 A28 A8 D26 D25 D31 1 0.07649 -0.05975 -0.05966 0.05843 -0.05490 RFO step: Lambda0=3.476118349D-04 Lambda=-4.52244602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04748538 RMS(Int)= 0.00262028 Iteration 2 RMS(Cart)= 0.00250680 RMS(Int)= 0.00002522 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00002509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 -0.00383 0.00000 -0.01130 -0.01130 2.05645 R2 2.06802 -0.00410 0.00000 -0.01172 -0.01172 2.05630 R3 2.07074 -0.00380 0.00000 -0.01080 -0.01080 2.05994 R4 2.87460 -0.00673 0.00000 -0.01970 -0.01970 2.85490 R5 2.07377 -0.00307 0.00000 -0.00755 -0.00755 2.06621 R6 2.95892 -0.00822 0.00000 -0.02502 -0.02502 2.93390 R7 2.69823 -0.01030 0.00000 -0.02894 -0.02894 2.66929 R8 2.07526 -0.00295 0.00000 -0.00702 -0.00702 2.06824 R9 2.86682 -0.00722 0.00000 -0.01593 -0.01593 2.85089 R10 2.71086 -0.01022 0.00000 -0.02907 -0.02907 2.68180 R11 2.06753 -0.00405 0.00000 -0.01053 -0.01053 2.05700 R12 2.85074 -0.00678 0.00000 -0.01465 -0.01465 2.83609 R13 2.21625 -0.01210 0.00000 0.02271 0.02271 2.23896 R14 2.07235 -0.00400 0.00000 -0.01135 -0.01135 2.06100 R15 2.06969 -0.00426 0.00000 -0.01256 -0.01256 2.05714 R16 2.08190 -0.00438 0.00000 -0.01369 -0.01369 2.06821 R17 2.68620 -0.01600 0.00000 -0.06816 -0.06816 2.61804 R18 1.84098 -0.01182 0.00000 -0.02411 -0.02411 1.81688 R19 2.76442 -0.01757 0.00000 -0.07278 -0.07278 2.69163 A1 1.90006 0.00046 0.00000 0.00163 0.00164 1.90170 A2 1.89580 0.00054 0.00000 0.00108 0.00106 1.89686 A3 1.91444 -0.00039 0.00000 -0.00231 -0.00232 1.91212 A4 1.89457 0.00069 0.00000 0.00345 0.00345 1.89802 A5 1.92510 -0.00037 0.00000 0.00251 0.00252 1.92762 A6 1.93324 -0.00089 0.00000 -0.00620 -0.00621 1.92703 A7 1.94456 0.00036 0.00000 0.00070 0.00062 1.94518 A8 1.97540 -0.00112 0.00000 -0.00818 -0.00820 1.96720 A9 1.86837 0.00060 0.00000 0.00933 0.00931 1.87769 A10 1.89690 0.00020 0.00000 -0.00536 -0.00538 1.89152 A11 1.89546 0.00022 0.00000 0.00532 0.00529 1.90076 A12 1.88048 -0.00023 0.00000 -0.00105 -0.00101 1.87946 A13 1.88580 0.00007 0.00000 -0.00298 -0.00307 1.88273 A14 1.98106 -0.00121 0.00000 -0.00948 -0.00952 1.97154 A15 1.80165 0.00149 0.00000 0.01097 0.01098 1.81263 A16 1.92672 0.00037 0.00000 -0.00577 -0.00584 1.92089 A17 1.89434 0.00019 0.00000 0.00583 0.00584 1.90017 A18 1.96800 -0.00079 0.00000 0.00274 0.00278 1.97078 A19 1.96713 0.00034 0.00000 -0.00214 -0.00222 1.96491 A20 2.07058 -0.00127 0.00000 -0.01212 -0.01219 2.05840 A21 2.01797 0.00087 0.00000 0.00093 0.00083 2.01880 A22 1.94614 -0.00097 0.00000 -0.00963 -0.00965 1.93650 A23 1.94783 -0.00020 0.00000 0.00078 0.00077 1.94860 A24 1.92178 -0.00105 0.00000 -0.00170 -0.00171 1.92007 A25 1.88913 0.00070 0.00000 0.00209 0.00208 1.89120 A26 1.87397 0.00087 0.00000 0.00313 0.00311 1.87709 A27 1.88225 0.00078 0.00000 0.00598 0.00597 1.88823 A28 1.88435 -0.00304 0.00000 0.00383 0.00383 1.88818 A29 1.73548 -0.00027 0.00000 0.00998 0.00998 1.74546 A30 1.86611 -0.00354 0.00000 0.00735 0.00735 1.87347 A31 1.74304 -0.00070 0.00000 0.02166 0.02166 1.76469 D1 -1.14474 0.00029 0.00000 0.00405 0.00406 -1.14068 D2 0.99922 0.00000 0.00000 -0.00856 -0.00855 0.99067 D3 3.06850 -0.00055 0.00000 -0.00852 -0.00853 3.05997 D4 0.94798 0.00038 0.00000 0.00618 0.00619 0.95417 D5 3.09193 0.00009 0.00000 -0.00643 -0.00642 3.08551 D6 -1.12197 -0.00046 0.00000 -0.00639 -0.00640 -1.12837 D7 3.04590 0.00043 0.00000 0.00811 0.00811 3.05401 D8 -1.09333 0.00014 0.00000 -0.00450 -0.00450 -1.09783 D9 0.97595 -0.00041 0.00000 -0.00446 -0.00448 0.97148 D10 0.70070 0.00048 0.00000 0.00916 0.00913 0.70983 D11 2.84357 0.00019 0.00000 -0.00672 -0.00670 2.83687 D12 -1.30363 -0.00045 0.00000 -0.00134 -0.00136 -1.30498 D13 2.87085 0.00031 0.00000 0.00030 0.00030 2.87115 D14 -1.26946 0.00002 0.00000 -0.01558 -0.01554 -1.28500 D15 0.86652 -0.00062 0.00000 -0.01020 -0.01019 0.85633 D16 -1.36156 0.00056 0.00000 0.00314 0.00313 -1.35843 D17 0.78132 0.00027 0.00000 -0.01273 -0.01271 0.76861 D18 2.91730 -0.00037 0.00000 -0.00735 -0.00737 2.90994 D19 2.93662 0.00073 0.00000 0.00179 0.00180 2.93843 D20 0.83507 -0.00016 0.00000 -0.00731 -0.00733 0.82775 D21 -1.21664 -0.00039 0.00000 -0.00324 -0.00323 -1.21988 D22 1.62471 0.00041 0.00000 0.04395 0.04391 1.66863 D23 -2.22037 0.00073 0.00000 0.02704 0.02704 -2.19334 D24 -2.53832 -0.00008 0.00000 0.02918 0.02919 -2.50913 D25 -0.10022 0.00024 0.00000 0.01227 0.01231 -0.08791 D26 -0.41625 -0.00013 0.00000 0.03443 0.03441 -0.38184 D27 2.02185 0.00019 0.00000 0.01751 0.01753 2.03938 D28 2.93017 0.00083 0.00000 0.01596 0.01597 2.94613 D29 0.93199 -0.00003 0.00000 0.01172 0.01170 0.94369 D30 -1.20832 -0.00010 0.00000 0.01309 0.01310 -1.19522 D31 0.91252 -0.00012 0.00000 0.01534 0.01535 0.92787 D32 3.02764 -0.00006 0.00000 0.01181 0.01181 3.03945 D33 -1.16578 0.00010 0.00000 0.01869 0.01868 -1.14710 D34 -2.95231 -0.00003 0.00000 -0.00344 -0.00344 -2.95575 D35 -0.83719 0.00004 0.00000 -0.00698 -0.00698 -0.84417 D36 1.25257 0.00019 0.00000 -0.00010 -0.00011 1.25246 D37 0.97955 -0.00083 0.00000 -0.01205 -0.01205 0.96751 D38 2.28925 -0.00089 0.00000 -0.17340 -0.17340 2.11584 Item Value Threshold Converged? Maximum Force 0.017566 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.276684 0.001800 NO RMS Displacement 0.047237 0.001200 NO Predicted change in Energy=-2.206952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598757 -1.838228 0.605689 2 1 0 0.947140 -2.688015 0.412051 3 1 0 2.614271 -2.097539 0.313186 4 1 0 1.585734 -1.624659 1.674557 5 6 0 1.113767 -0.640421 -0.176869 6 1 0 1.202897 -0.803915 -1.254289 7 6 0 -0.360550 -0.272917 0.142106 8 1 0 -0.508476 -0.383667 1.220859 9 6 0 -0.724884 1.126077 -0.289196 10 1 0 -1.197512 1.151529 -1.269425 11 1 0 0.493179 1.587947 -0.582259 12 6 0 -1.310884 2.048755 0.739226 13 1 0 -0.674182 2.102347 1.623094 14 1 0 -1.439674 3.056358 0.347845 15 1 0 -2.289882 1.679025 1.059674 16 8 0 1.919059 0.461555 0.186978 17 8 0 1.667988 1.493113 -0.703082 18 1 0 -2.920568 -1.003475 -0.904026 19 8 0 -1.112662 -1.271688 -0.529279 20 8 0 -2.458920 -1.165592 -0.076388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088227 0.000000 3 H 1.088149 1.771373 0.000000 4 H 1.090074 1.769873 1.770546 0.000000 5 C 1.510746 2.137108 2.148222 2.149245 0.000000 6 H 2.164723 2.528227 2.474352 3.065669 1.093393 7 C 2.550293 2.759641 3.494005 2.821992 1.552552 8 H 2.633365 2.843062 3.675972 2.476211 2.156673 9 C 3.871335 4.223116 4.680226 4.094122 2.552209 10 H 4.502646 4.708396 5.252694 4.911284 3.121983 11 H 3.791068 4.413454 4.345533 4.075258 2.348424 12 C 4.857209 5.257633 5.725391 4.770661 3.734947 13 H 4.661492 5.200277 5.492616 4.358950 3.736229 14 H 5.766760 6.220837 6.557310 5.729326 4.523446 15 H 5.262955 5.474374 6.234613 5.129602 4.300430 16 O 2.359432 3.303798 2.654846 2.583851 1.412527 17 O 3.579876 4.386910 3.849810 3.921790 2.266281 18 H 4.837391 4.419151 5.771743 5.228931 4.115389 19 O 2.993478 2.671117 3.909194 3.501831 2.340871 20 O 4.169222 3.762657 5.172771 4.431228 3.612478 6 7 8 9 10 6 H 0.000000 7 C 2.162462 0.000000 8 H 3.038381 1.094466 0.000000 9 C 2.893546 1.508624 2.146259 0.000000 10 H 3.096119 2.173010 3.005514 1.088520 0.000000 11 H 2.583858 2.171721 2.853385 1.335247 1.876457 12 C 4.293125 2.578730 2.606244 1.500794 2.202850 13 H 4.499902 2.816660 2.523791 2.147679 3.089433 14 H 4.944868 3.505839 3.669204 2.154699 2.510493 15 H 4.870208 2.893844 2.730218 2.138790 2.626067 16 O 2.047328 2.395430 2.770603 2.767448 3.508588 17 O 2.407587 2.819250 3.458446 2.455983 2.940835 18 H 4.143123 2.860384 3.273757 3.119942 2.783251 19 O 2.471085 1.419145 2.053437 2.440756 2.535153 20 O 3.863569 2.290800 2.469512 2.881652 2.895435 11 12 13 14 15 11 H 0.000000 12 C 2.283267 0.000000 13 H 2.547728 1.090634 0.000000 14 H 2.599470 1.088591 1.767024 0.000000 15 H 3.232595 1.094452 1.762705 1.768219 0.000000 16 O 1.973226 3.640977 3.388145 4.247348 4.467552 17 O 1.184807 3.355990 3.356787 3.633971 4.336659 18 H 4.297984 3.821972 4.591156 4.499163 3.383739 19 O 3.280098 3.560019 4.026051 4.428122 3.552088 20 O 4.068509 3.509308 4.093038 4.363909 3.067745 16 17 18 19 20 16 O 0.000000 17 O 1.385408 0.000000 18 H 5.172871 5.227636 0.000000 19 O 3.564897 3.925092 1.865717 0.000000 20 O 4.677999 4.949023 0.961449 1.424352 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595443 -1.841387 0.599312 2 1 0 0.937978 -2.687884 0.411110 3 1 0 2.607501 -2.106407 0.300028 4 1 0 1.590999 -1.626662 1.668020 5 6 0 1.111404 -0.641809 -0.181118 6 1 0 1.192159 -0.806874 -1.258958 7 6 0 -0.358680 -0.266124 0.147715 8 1 0 -0.499681 -0.374984 1.227587 9 6 0 -0.718552 1.134353 -0.282520 10 1 0 -1.197850 1.161326 -1.259464 11 1 0 0.499883 1.589422 -0.584535 12 6 0 -1.292458 2.061190 0.748978 13 1 0 -0.649343 2.112288 1.628339 14 1 0 -1.418602 3.069066 0.357438 15 1 0 -2.271157 1.697013 1.076618 16 8 0 1.925066 0.456228 0.175955 17 8 0 1.673301 1.488202 -0.713427 18 1 0 -2.929772 -0.984087 -0.879813 19 8 0 -1.120755 -1.261554 -0.517366 20 8 0 -2.463244 -1.147820 -0.055235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8723526 1.3792217 0.9033065 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7286127700 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7169170301 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000560 -0.002242 0.000760 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818656534 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051288 -0.000098567 0.000029356 2 1 -0.000018081 0.000004113 0.000018110 3 1 0.000016284 -0.000024064 -0.000017014 4 1 -0.000003460 0.000004453 0.000006957 5 6 0.000017184 -0.000304477 0.000028928 6 1 -0.000061266 -0.000030629 0.000021173 7 6 0.000013208 0.000173980 -0.000082186 8 1 -0.000096969 -0.000050274 -0.000002380 9 6 -0.000166313 -0.000029374 -0.000060232 10 1 -0.000285542 -0.000031009 0.000082693 11 1 0.000077421 0.000259794 -0.000076340 12 6 -0.000128684 -0.000001314 0.000070109 13 1 0.000027863 0.000021972 -0.000001096 14 1 -0.000003850 0.000023887 -0.000009797 15 1 -0.000011375 0.000007872 0.000070156 16 8 0.000281491 -0.000515453 0.000787868 17 8 0.000544448 0.001017289 -0.000895690 18 1 -0.000377283 0.000460993 -0.000321682 19 8 0.001602005 -0.000482792 -0.000237507 20 8 -0.001478368 -0.000406397 0.000588575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602005 RMS 0.000397978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123085 RMS 0.000492078 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20604 -0.00168 0.00093 0.00202 0.00253 Eigenvalues --- 0.00847 0.01002 0.02338 0.03241 0.03684 Eigenvalues --- 0.04197 0.04384 0.04473 0.05520 0.05584 Eigenvalues --- 0.05649 0.06137 0.06897 0.06964 0.09703 Eigenvalues --- 0.11172 0.11838 0.12329 0.13133 0.13898 Eigenvalues --- 0.14582 0.14701 0.15965 0.17481 0.17712 Eigenvalues --- 0.18851 0.21116 0.23123 0.24165 0.25143 Eigenvalues --- 0.26580 0.28371 0.29097 0.30141 0.31199 Eigenvalues --- 0.31855 0.32816 0.32932 0.33122 0.33163 Eigenvalues --- 0.33426 0.33452 0.33685 0.33955 0.38870 Eigenvalues --- 0.48284 0.48956 0.64436 1.30084 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 0.93760 -0.16006 -0.10271 -0.09173 0.08597 A28 A8 D25 D26 D35 1 -0.07587 0.06010 -0.05915 0.05775 -0.05425 RFO step: Lambda0=5.799563542D-06 Lambda=-1.98599071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07776900 RMS(Int)= 0.05212662 Iteration 2 RMS(Cart)= 0.03629751 RMS(Int)= 0.03081779 Iteration 3 RMS(Cart)= 0.03613213 RMS(Int)= 0.01000762 Iteration 4 RMS(Cart)= 0.01604526 RMS(Int)= 0.00075448 Iteration 5 RMS(Cart)= 0.00074298 RMS(Int)= 0.00000836 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000832 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.00000 0.00000 0.00014 0.00014 2.05660 R2 2.05630 0.00003 0.00000 -0.00017 -0.00017 2.05613 R3 2.05994 0.00001 0.00000 -0.00007 -0.00007 2.05987 R4 2.85490 0.00013 0.00000 0.00015 0.00015 2.85505 R5 2.06621 -0.00002 0.00000 -0.00103 -0.00103 2.06519 R6 2.93390 0.00081 0.00000 0.00617 0.00617 2.94007 R7 2.66929 0.00106 0.00000 0.00261 0.00261 2.67190 R8 2.06824 0.00002 0.00000 -0.00123 -0.00123 2.06701 R9 2.85089 0.00009 0.00000 0.00196 0.00196 2.85285 R10 2.68180 0.00042 0.00000 0.00864 0.00864 2.69043 R11 2.05700 0.00005 0.00000 0.00118 0.00118 2.05819 R12 2.83609 0.00017 0.00000 0.00331 0.00331 2.83940 R13 2.23896 -0.00006 0.00000 0.00670 0.00670 2.24566 R14 2.06100 0.00002 0.00000 0.00019 0.00019 2.06119 R15 2.05714 0.00003 0.00000 -0.00031 -0.00031 2.05683 R16 2.06821 0.00003 0.00000 0.00030 0.00030 2.06852 R17 2.61804 0.00146 0.00000 0.01011 0.01011 2.62815 R18 1.81688 0.00054 0.00000 0.00490 0.00490 1.82178 R19 2.69163 0.00184 0.00000 0.00140 0.00140 2.69303 A1 1.90170 0.00000 0.00000 0.00021 0.00021 1.90191 A2 1.89686 0.00000 0.00000 -0.00020 -0.00020 1.89666 A3 1.91212 -0.00001 0.00000 -0.00319 -0.00319 1.90894 A4 1.89802 0.00000 0.00000 0.00118 0.00118 1.89920 A5 1.92762 0.00002 0.00000 0.00216 0.00216 1.92978 A6 1.92703 -0.00001 0.00000 -0.00016 -0.00016 1.92686 A7 1.94518 0.00024 0.00000 -0.00014 -0.00016 1.94503 A8 1.96720 -0.00088 0.00000 -0.00257 -0.00259 1.96461 A9 1.87769 -0.00050 0.00000 0.00445 0.00445 1.88214 A10 1.89152 0.00011 0.00000 -0.00608 -0.00608 1.88544 A11 1.90076 -0.00021 0.00000 0.00006 0.00007 1.90083 A12 1.87946 0.00128 0.00000 0.00464 0.00464 1.88411 A13 1.88273 -0.00030 0.00000 0.00178 0.00178 1.88451 A14 1.97154 0.00114 0.00000 0.00285 0.00285 1.97439 A15 1.81263 -0.00042 0.00000 -0.00559 -0.00560 1.80703 A16 1.92089 -0.00029 0.00000 -0.00474 -0.00474 1.91615 A17 1.90017 0.00018 0.00000 -0.00030 -0.00030 1.89987 A18 1.97078 -0.00032 0.00000 0.00591 0.00591 1.97669 A19 1.96491 0.00003 0.00000 0.00508 0.00504 1.96995 A20 2.05840 -0.00008 0.00000 -0.00935 -0.00937 2.04902 A21 2.01880 -0.00003 0.00000 -0.00274 -0.00274 2.01606 A22 1.93650 -0.00003 0.00000 -0.00449 -0.00449 1.93201 A23 1.94860 -0.00001 0.00000 0.00062 0.00061 1.94921 A24 1.92007 0.00009 0.00000 0.00569 0.00568 1.92576 A25 1.89120 -0.00001 0.00000 -0.00118 -0.00118 1.89002 A26 1.87709 -0.00003 0.00000 -0.00286 -0.00285 1.87423 A27 1.88823 -0.00001 0.00000 0.00214 0.00213 1.89036 A28 1.88818 0.00212 0.00000 -0.00059 -0.00059 1.88759 A29 1.74546 0.00054 0.00000 -0.00609 -0.00609 1.73937 A30 1.87347 0.00047 0.00000 0.02994 0.02994 1.90341 A31 1.76469 0.00034 0.00000 0.02530 0.02530 1.78999 D1 -1.14068 -0.00005 0.00000 -0.00941 -0.00941 -1.15009 D2 0.99067 -0.00036 0.00000 -0.01931 -0.01931 0.97136 D3 3.05997 0.00037 0.00000 -0.01221 -0.01221 3.04776 D4 0.95417 -0.00005 0.00000 -0.00983 -0.00983 0.94434 D5 3.08551 -0.00036 0.00000 -0.01973 -0.01973 3.06578 D6 -1.12837 0.00038 0.00000 -0.01263 -0.01263 -1.14100 D7 3.05401 -0.00004 0.00000 -0.00706 -0.00706 3.04696 D8 -1.09783 -0.00035 0.00000 -0.01696 -0.01696 -1.11479 D9 0.97148 0.00039 0.00000 -0.00986 -0.00986 0.96161 D10 0.70983 -0.00012 0.00000 -0.04306 -0.04306 0.66677 D11 2.83687 0.00004 0.00000 -0.04596 -0.04596 2.79091 D12 -1.30498 0.00001 0.00000 -0.04082 -0.04083 -1.34581 D13 2.87115 -0.00032 0.00000 -0.04939 -0.04939 2.82176 D14 -1.28500 -0.00017 0.00000 -0.05230 -0.05229 -1.33729 D15 0.85633 -0.00020 0.00000 -0.04716 -0.04715 0.80918 D16 -1.35843 0.00019 0.00000 -0.05005 -0.05005 -1.40848 D17 0.76861 0.00034 0.00000 -0.05295 -0.05295 0.71565 D18 2.90994 0.00031 0.00000 -0.04782 -0.04782 2.86212 D19 2.93843 -0.00044 0.00000 -0.01194 -0.01195 2.92648 D20 0.82775 -0.00032 0.00000 -0.01443 -0.01443 0.81332 D21 -1.21988 -0.00105 0.00000 -0.00982 -0.00981 -1.22968 D22 1.66863 0.00011 0.00000 0.10810 0.10812 1.77675 D23 -2.19334 -0.00001 0.00000 0.09846 0.09846 -2.09488 D24 -2.50913 0.00029 0.00000 0.10895 0.10896 -2.40018 D25 -0.08791 0.00017 0.00000 0.09931 0.09930 0.01138 D26 -0.38184 0.00008 0.00000 0.10921 0.10922 -0.27262 D27 2.03938 -0.00004 0.00000 0.09957 0.09956 2.13893 D28 2.94613 -0.00043 0.00000 -0.00573 -0.00572 2.94041 D29 0.94369 0.00004 0.00000 -0.00489 -0.00489 0.93880 D30 -1.19522 0.00050 0.00000 -0.00260 -0.00261 -1.19783 D31 0.92787 0.00009 0.00000 0.03508 0.03506 0.96293 D32 3.03945 0.00005 0.00000 0.03090 0.03088 3.07034 D33 -1.14710 0.00008 0.00000 0.03781 0.03781 -1.10930 D34 -2.95575 -0.00001 0.00000 0.02815 0.02816 -2.92759 D35 -0.84417 -0.00005 0.00000 0.02397 0.02398 -0.82019 D36 1.25246 -0.00002 0.00000 0.03089 0.03091 1.28337 D37 0.96751 0.00028 0.00000 0.01061 0.01061 0.97812 D38 2.11584 -0.00066 0.00000 -0.68345 -0.68345 1.43239 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.792148 0.001800 NO RMS Displacement 0.120252 0.001200 NO Predicted change in Energy=-1.066427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606504 -1.809157 0.656976 2 1 0 0.969667 -2.673669 0.479604 3 1 0 2.629635 -2.062080 0.386606 4 1 0 1.573837 -1.563602 1.718490 5 6 0 1.111821 -0.644462 -0.168479 6 1 0 1.226324 -0.835842 -1.238331 7 6 0 -0.383491 -0.312137 0.103871 8 1 0 -0.569183 -0.444169 1.173690 9 6 0 -0.764933 1.088073 -0.312056 10 1 0 -1.300493 1.116973 -1.259989 11 1 0 0.450152 1.559926 -0.663815 12 6 0 -1.287457 2.008150 0.754749 13 1 0 -0.580294 2.080006 1.582071 14 1 0 -1.465457 3.010436 0.369502 15 1 0 -2.228364 1.623839 1.161171 16 8 0 1.880670 0.490150 0.178900 17 8 0 1.632292 1.485767 -0.759855 18 1 0 -2.813228 -0.584289 -0.777854 19 8 0 -1.085268 -1.322345 -0.613035 20 8 0 -2.458136 -1.294976 -0.231763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088303 0.000000 3 H 1.088056 1.771492 0.000000 4 H 1.090035 1.769776 1.771187 0.000000 5 C 1.510827 2.134925 2.149772 2.149169 0.000000 6 H 2.164270 2.528791 2.472521 3.064831 1.092850 7 C 2.550896 2.747553 3.495879 2.829186 1.555819 8 H 2.619886 2.796514 3.670092 2.478402 2.160396 9 C 3.867386 4.217377 4.683448 4.077296 2.558222 10 H 4.548364 4.748556 5.316348 4.931388 3.180142 11 H 3.798994 4.415952 4.355739 4.085887 2.354250 12 C 4.791284 5.204781 5.660911 4.676881 3.693946 13 H 4.556695 5.120082 5.374910 4.234947 3.653821 14 H 5.722592 6.184740 6.519240 5.654989 4.504449 15 H 5.171642 5.400048 6.147040 4.992707 4.250881 16 O 2.364431 3.306070 2.667952 2.585030 1.413911 17 O 3.586725 4.390472 3.859570 3.929919 2.271231 18 H 4.805524 4.500778 5.758870 5.141704 3.972526 19 O 3.015883 2.691226 3.917524 3.544722 2.341870 20 O 4.192318 3.762535 5.182301 4.486920 3.629293 6 7 8 9 10 6 H 0.000000 7 C 2.160388 0.000000 8 H 3.032343 1.093814 0.000000 9 C 2.919681 1.509662 2.143251 0.000000 10 H 3.193549 2.177926 2.982411 1.089145 0.000000 11 H 2.583063 2.188360 2.903768 1.350116 1.901680 12 C 4.287162 2.573816 2.589459 1.502547 2.203075 13 H 4.440800 2.818893 2.557021 2.146099 3.086005 14 H 4.962325 3.504383 3.658459 2.156556 2.503529 15 H 4.872628 2.875664 2.651357 2.144544 2.641945 16 O 2.048161 2.403272 2.804343 2.756404 3.547267 17 O 2.404915 2.835818 3.508525 2.470906 2.997894 18 H 4.073487 2.599062 2.977229 2.685009 2.327040 19 O 2.443591 1.423715 2.056678 2.450166 2.532813 20 O 3.846976 2.320081 2.503460 2.924432 2.866162 11 12 13 14 15 11 H 0.000000 12 C 2.287469 0.000000 13 H 2.525135 1.090736 0.000000 14 H 2.615584 1.088428 1.766221 0.000000 15 H 3.241775 1.094613 1.761073 1.769581 0.000000 16 O 1.975088 3.559910 3.248519 4.193416 4.374273 17 O 1.188351 3.330443 3.276169 3.632646 4.314403 18 H 3.906445 3.376031 4.201631 4.006863 2.996283 19 O 3.266126 3.606093 4.080377 4.459025 3.624151 20 O 4.098204 3.640650 4.266941 4.459092 3.242305 16 17 18 19 20 16 O 0.000000 17 O 1.390757 0.000000 18 H 4.909426 4.903886 0.000000 19 O 3.564980 3.910522 1.886196 0.000000 20 O 4.709623 4.974235 0.964044 1.425090 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512651 -1.884399 0.650088 2 1 0 0.813429 -2.704715 0.499849 3 1 0 2.507072 -2.207649 0.349249 4 1 0 1.530974 -1.631219 1.710155 5 6 0 1.071429 -0.693504 -0.168259 6 1 0 1.138106 -0.898233 -1.239688 7 6 0 -0.388413 -0.259002 0.148980 8 1 0 -0.547945 -0.372107 1.225170 9 6 0 -0.687560 1.161489 -0.265506 10 1 0 -1.250286 1.221304 -1.196096 11 1 0 0.544645 1.547858 -0.659465 12 6 0 -1.111945 2.120880 0.810185 13 1 0 -0.375182 2.149269 1.613976 14 1 0 -1.234132 3.130744 0.422988 15 1 0 -2.063057 1.803563 1.249360 16 8 0 1.926046 0.388289 0.145583 17 8 0 1.715345 1.393155 -0.792530 18 1 0 -2.858206 -0.370701 -0.652750 19 8 0 -1.179676 -1.223310 -0.537298 20 8 0 -2.534515 -1.100747 -0.112715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8539025 1.3715856 0.9091511 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.2431557426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.2312418849 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.001140 -0.005457 0.024174 Ang= 2.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.817638908 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079929 0.000400456 0.000147625 2 1 0.000021099 -0.000047408 -0.000033904 3 1 0.000000621 0.000035029 -0.000042252 4 1 0.000067529 -0.000035546 0.000066671 5 6 -0.000016710 0.000587837 -0.000195191 6 1 0.000054573 0.000038313 -0.000006085 7 6 0.000138986 -0.002348003 0.000919622 8 1 -0.000223547 -0.000300312 0.000386764 9 6 0.000714286 -0.000127948 -0.000401150 10 1 0.000757706 0.000537034 -0.000808016 11 1 -0.000042447 -0.000828363 0.000334073 12 6 0.000942807 0.000228980 -0.000204918 13 1 -0.000100033 -0.000027053 0.000122813 14 1 -0.000118425 -0.000054081 -0.000010457 15 1 -0.000147928 0.000089732 0.000031703 16 8 -0.000667179 0.001529083 -0.002186759 17 8 -0.002381421 -0.002568683 0.002480477 18 1 -0.000572433 -0.001373418 -0.001667387 19 8 -0.002068960 0.002894970 -0.001147371 20 8 0.003721406 0.001369379 0.002213741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721406 RMS 0.001132148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007052010 RMS 0.001659609 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20581 0.00030 0.00202 0.00249 0.00601 Eigenvalues --- 0.00887 0.01003 0.02357 0.03242 0.03684 Eigenvalues --- 0.04198 0.04384 0.04473 0.05520 0.05584 Eigenvalues --- 0.05649 0.06139 0.06897 0.06963 0.09701 Eigenvalues --- 0.11172 0.11838 0.12329 0.13133 0.13898 Eigenvalues --- 0.14582 0.14701 0.15965 0.17490 0.17712 Eigenvalues --- 0.18851 0.21126 0.23152 0.24165 0.25142 Eigenvalues --- 0.26589 0.28372 0.29099 0.30141 0.31204 Eigenvalues --- 0.31855 0.32816 0.32932 0.33122 0.33163 Eigenvalues --- 0.33426 0.33452 0.33685 0.33955 0.38917 Eigenvalues --- 0.48301 0.48956 0.64439 1.30659 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93757 0.15927 0.10259 0.09129 -0.08539 A28 D26 A8 D25 D31 1 0.07565 -0.06110 -0.05999 0.05628 -0.05513 RFO step: Lambda0=6.101847118D-05 Lambda=-2.08248885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02839885 RMS(Int)= 0.02758990 Iteration 2 RMS(Cart)= 0.03601002 RMS(Int)= 0.00725681 Iteration 3 RMS(Cart)= 0.01111566 RMS(Int)= 0.00033815 Iteration 4 RMS(Cart)= 0.00035027 RMS(Int)= 0.00000678 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00003 0.00000 0.00024 0.00024 2.05683 R2 2.05613 0.00000 0.00000 0.00014 0.00014 2.05627 R3 2.05987 0.00005 0.00000 0.00011 0.00011 2.05997 R4 2.85505 -0.00019 0.00000 -0.00019 -0.00019 2.85486 R5 2.06519 0.00000 0.00000 0.00049 0.00049 2.06568 R6 2.94007 -0.00284 0.00000 -0.00207 -0.00207 2.93800 R7 2.67190 -0.00302 0.00000 -0.00270 -0.00270 2.66920 R8 2.06701 0.00045 0.00000 0.00151 0.00151 2.06852 R9 2.85285 0.00043 0.00000 0.00057 0.00057 2.85342 R10 2.69043 -0.00228 0.00000 -0.00912 -0.00912 2.68131 R11 2.05819 0.00034 0.00000 -0.00090 -0.00090 2.05728 R12 2.83940 -0.00010 0.00000 -0.00149 -0.00149 2.83791 R13 2.24566 0.00002 0.00000 -0.00820 -0.00820 2.23746 R14 2.06119 0.00003 0.00000 0.00015 0.00015 2.06134 R15 2.05683 -0.00003 0.00000 0.00007 0.00007 2.05691 R16 2.06852 0.00011 0.00000 0.00020 0.00020 2.06871 R17 2.62815 -0.00390 0.00000 -0.00815 -0.00815 2.62000 R18 1.82178 0.00014 0.00000 -0.00214 -0.00214 1.81964 R19 2.69303 -0.00289 0.00000 0.00007 0.00007 2.69310 A1 1.90191 0.00001 0.00000 -0.00069 -0.00069 1.90122 A2 1.89666 -0.00002 0.00000 0.00043 0.00043 1.89709 A3 1.90894 0.00002 0.00000 0.00115 0.00115 1.91009 A4 1.89920 -0.00002 0.00000 -0.00060 -0.00060 1.89860 A5 1.92978 -0.00012 0.00000 -0.00058 -0.00058 1.92920 A6 1.92686 0.00013 0.00000 0.00029 0.00028 1.92715 A7 1.94503 -0.00086 0.00000 0.00017 0.00016 1.94519 A8 1.96461 0.00349 0.00000 0.00080 0.00080 1.96541 A9 1.88214 0.00180 0.00000 -0.00222 -0.00222 1.87992 A10 1.88544 -0.00060 0.00000 0.00073 0.00073 1.88617 A11 1.90083 0.00081 0.00000 -0.00026 -0.00026 1.90056 A12 1.88411 -0.00483 0.00000 0.00077 0.00077 1.88488 A13 1.88451 0.00130 0.00000 0.00026 0.00026 1.88477 A14 1.97439 -0.00492 0.00000 0.00072 0.00072 1.97511 A15 1.80703 0.00199 0.00000 0.00190 0.00190 1.80893 A16 1.91615 0.00147 0.00000 0.00262 0.00262 1.91877 A17 1.89987 -0.00079 0.00000 -0.00102 -0.00102 1.89885 A18 1.97669 0.00102 0.00000 -0.00448 -0.00448 1.97221 A19 1.96995 0.00018 0.00000 0.00107 0.00102 1.97098 A20 2.04902 0.00031 0.00000 0.00392 0.00389 2.05292 A21 2.01606 0.00001 0.00000 0.00433 0.00430 2.02036 A22 1.93201 0.00017 0.00000 0.00218 0.00218 1.93419 A23 1.94921 -0.00004 0.00000 -0.00069 -0.00069 1.94853 A24 1.92576 0.00007 0.00000 -0.00131 -0.00131 1.92444 A25 1.89002 0.00002 0.00000 0.00062 0.00062 1.89064 A26 1.87423 -0.00011 0.00000 0.00137 0.00137 1.87560 A27 1.89036 -0.00014 0.00000 -0.00215 -0.00215 1.88821 A28 1.88759 -0.00705 0.00000 -0.00103 -0.00103 1.88656 A29 1.73937 -0.00185 0.00000 0.00175 0.00175 1.74113 A30 1.90341 -0.00163 0.00000 -0.02195 -0.02195 1.88145 A31 1.78999 0.00009 0.00000 -0.01469 -0.01469 1.77530 D1 -1.15009 0.00022 0.00000 -0.00320 -0.00320 -1.15329 D2 0.97136 0.00131 0.00000 -0.00156 -0.00156 0.96980 D3 3.04776 -0.00140 0.00000 -0.00158 -0.00158 3.04618 D4 0.94434 0.00016 0.00000 -0.00368 -0.00368 0.94065 D5 3.06578 0.00126 0.00000 -0.00204 -0.00204 3.06374 D6 -1.14100 -0.00146 0.00000 -0.00206 -0.00206 -1.14306 D7 3.04696 0.00015 0.00000 -0.00463 -0.00463 3.04233 D8 -1.11479 0.00124 0.00000 -0.00299 -0.00299 -1.11777 D9 0.96161 -0.00147 0.00000 -0.00300 -0.00300 0.95861 D10 0.66677 0.00029 0.00000 -0.01350 -0.01350 0.65327 D11 2.79091 -0.00011 0.00000 -0.00954 -0.00954 2.78137 D12 -1.34581 -0.00030 0.00000 -0.01335 -0.01335 -1.35917 D13 2.82176 0.00108 0.00000 -0.01224 -0.01224 2.80952 D14 -1.33729 0.00069 0.00000 -0.00827 -0.00827 -1.34556 D15 0.80918 0.00049 0.00000 -0.01209 -0.01209 0.79709 D16 -1.40848 -0.00088 0.00000 -0.01174 -0.01174 -1.42022 D17 0.71565 -0.00128 0.00000 -0.00777 -0.00777 0.70788 D18 2.86212 -0.00147 0.00000 -0.01159 -0.01159 2.85053 D19 2.92648 0.00161 0.00000 0.00884 0.00884 2.93532 D20 0.81332 0.00111 0.00000 0.01011 0.01011 0.82343 D21 -1.22968 0.00405 0.00000 0.00896 0.00896 -1.22072 D22 1.77675 -0.00030 0.00000 -0.00779 -0.00779 1.76896 D23 -2.09488 0.00032 0.00000 0.00547 0.00547 -2.08941 D24 -2.40018 -0.00090 0.00000 -0.00511 -0.00510 -2.40528 D25 0.01138 -0.00028 0.00000 0.00815 0.00815 0.01953 D26 -0.27262 -0.00013 0.00000 -0.00761 -0.00761 -0.28023 D27 2.13893 0.00049 0.00000 0.00565 0.00565 2.14458 D28 2.94041 0.00167 0.00000 -0.01973 -0.01973 2.92068 D29 0.93880 -0.00044 0.00000 -0.02052 -0.02052 0.91828 D30 -1.19783 -0.00245 0.00000 -0.02010 -0.02011 -1.21793 D31 0.96293 -0.00042 0.00000 -0.01092 -0.01093 0.95200 D32 3.07034 -0.00030 0.00000 -0.00911 -0.00912 3.06122 D33 -1.10930 -0.00044 0.00000 -0.01317 -0.01318 -1.12247 D34 -2.92759 0.00029 0.00000 0.00134 0.00135 -2.92624 D35 -0.82019 0.00041 0.00000 0.00316 0.00316 -0.81702 D36 1.28337 0.00027 0.00000 -0.00091 -0.00090 1.28247 D37 0.97812 -0.00076 0.00000 0.00245 0.00245 0.98056 D38 1.43239 0.00396 0.00000 0.45308 0.45308 1.88547 Item Value Threshold Converged? Maximum Force 0.007052 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.522555 0.001800 NO RMS Displacement 0.072617 0.001200 NO Predicted change in Energy=-1.228746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599575 -1.804727 0.655629 2 1 0 0.956149 -2.666457 0.487987 3 1 0 2.618598 -2.065483 0.377017 4 1 0 1.578900 -1.554312 1.716367 5 6 0 1.105807 -0.640259 -0.170510 6 1 0 1.213016 -0.835422 -1.240702 7 6 0 -0.384450 -0.297529 0.110251 8 1 0 -0.567773 -0.437661 1.180269 9 6 0 -0.757500 1.108010 -0.296310 10 1 0 -1.290420 1.147854 -1.244786 11 1 0 0.452758 1.566349 -0.648597 12 6 0 -1.261545 2.032092 0.774806 13 1 0 -0.553009 2.089665 1.602172 14 1 0 -1.424302 3.038307 0.392964 15 1 0 -2.209399 1.662594 1.179093 16 8 0 1.884538 0.488226 0.168898 17 8 0 1.628468 1.483673 -0.761554 18 1 0 -2.890620 -0.860813 -0.950400 19 8 0 -1.097659 -1.290646 -0.609681 20 8 0 -2.456536 -1.246869 -0.182460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088429 0.000000 3 H 1.088130 1.771220 0.000000 4 H 1.090092 1.770198 1.770911 0.000000 5 C 1.510728 2.135765 2.149322 2.149329 0.000000 6 H 2.164498 2.531212 2.470976 3.065115 1.093111 7 C 2.550576 2.748038 3.495014 2.830875 1.554721 8 H 2.615628 2.787314 3.667148 2.478409 2.160212 9 C 3.866010 4.218805 4.682143 4.074014 2.558160 10 H 4.547678 4.753792 5.313774 4.929819 3.176998 11 H 3.792144 4.411562 4.351201 4.074282 2.350353 12 C 4.787629 5.203537 5.657196 4.670863 3.693161 13 H 4.549270 5.112697 5.368925 4.223345 3.653295 14 H 5.715576 6.182225 6.511064 5.644711 4.500089 15 H 5.177318 5.407311 6.152353 4.998836 4.256190 16 O 2.361302 3.303899 2.665255 2.580704 1.412479 17 O 3.580897 4.385994 3.856580 3.920702 2.265744 18 H 4.861291 4.486306 5.793509 5.250638 4.077781 19 O 3.023303 2.704784 3.922309 3.555838 2.339046 20 O 4.179191 3.756481 5.171086 4.470438 3.613642 6 7 8 9 10 6 H 0.000000 7 C 2.160162 0.000000 8 H 3.031587 1.094615 0.000000 9 C 2.924336 1.509966 2.146015 0.000000 10 H 3.193836 2.178540 2.986129 1.088667 0.000000 11 H 2.587873 2.179635 2.898671 1.341233 1.889245 12 C 4.290497 2.576444 2.597191 1.501759 2.204873 13 H 4.444875 2.820096 2.562343 2.147021 3.088034 14 H 4.962871 3.505570 3.665494 2.155405 2.504788 15 H 4.879387 2.883565 2.665711 2.142986 2.642853 16 O 2.046938 2.401907 2.809620 2.753346 3.537508 17 O 2.404243 2.825697 3.505093 2.459760 2.977615 18 H 4.113970 2.779056 3.180318 2.975617 2.584965 19 O 2.438163 1.418890 2.052384 2.442838 2.527211 20 O 3.841196 2.297927 2.465619 2.906053 2.867588 11 12 13 14 15 11 H 0.000000 12 C 2.276363 0.000000 13 H 2.520197 1.090813 0.000000 14 H 2.602856 1.088467 1.766708 0.000000 15 H 3.230603 1.094716 1.762105 1.768322 0.000000 16 O 1.969934 3.556471 3.249695 4.183484 4.377208 17 O 1.184014 3.318636 3.273114 3.615135 4.304341 18 H 4.142508 3.741540 4.548118 4.376968 3.371408 19 O 3.250804 3.603367 4.076205 4.455539 3.627300 20 O 4.073755 3.618833 4.235658 4.445150 3.221783 16 17 18 19 20 16 O 0.000000 17 O 1.386445 0.000000 18 H 5.086734 5.094549 0.000000 19 O 3.558661 3.892516 1.874981 0.000000 20 O 4.688169 4.947573 0.962912 1.425125 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500135 -1.890569 0.655319 2 1 0 0.794903 -2.707494 0.514043 3 1 0 2.490883 -2.223063 0.352181 4 1 0 1.525829 -1.630214 1.713551 5 6 0 1.064636 -0.702091 -0.169400 6 1 0 1.128761 -0.913347 -1.239984 7 6 0 -0.390397 -0.255442 0.147684 8 1 0 -0.553367 -0.373452 1.223647 9 6 0 -0.677473 1.168847 -0.263394 10 1 0 -1.232310 1.237033 -1.197579 11 1 0 0.551152 1.539959 -0.652835 12 6 0 -1.087466 2.134532 0.811147 13 1 0 -0.354158 2.150430 1.618537 14 1 0 -1.191456 3.146227 0.423307 15 1 0 -2.046893 1.834478 1.244589 16 8 0 1.927778 0.373137 0.137146 17 8 0 1.714899 1.375782 -0.796458 18 1 0 -2.957456 -0.654413 -0.839322 19 8 0 -1.189404 -1.203397 -0.542402 20 8 0 -2.529835 -1.062747 -0.079320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8556487 1.3756683 0.9128040 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6964269184 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6846447875 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001699 -0.001010 0.003253 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818717401 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003700 -0.000002912 -0.000019516 2 1 0.000007313 -0.000013773 0.000003106 3 1 0.000007992 0.000001791 0.000003469 4 1 -0.000011946 0.000004789 -0.000001370 5 6 -0.000090064 0.000009809 0.000130052 6 1 0.000058614 -0.000009415 -0.000010364 7 6 0.000382670 0.000427741 0.000305566 8 1 0.000036805 0.000047477 -0.000139170 9 6 0.000050585 -0.000137252 0.000212757 10 1 0.000050098 0.000007280 0.000098215 11 1 0.000514939 0.000037863 -0.000061810 12 6 0.000053126 -0.000047687 -0.000073368 13 1 0.000008561 -0.000021949 0.000013676 14 1 0.000039583 0.000027826 -0.000005653 15 1 0.000027142 -0.000070368 -0.000136873 16 8 0.000188842 -0.000295877 0.000213769 17 8 -0.000744560 0.000351978 -0.000205335 18 1 0.000193527 -0.000378570 0.000066904 19 8 -0.001043019 -0.000112427 -0.000209709 20 8 0.000273492 0.000173677 -0.000184347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043019 RMS 0.000231687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677478 RMS 0.000167094 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20536 0.00077 0.00202 0.00250 0.00674 Eigenvalues --- 0.00900 0.01008 0.02363 0.03242 0.03685 Eigenvalues --- 0.04197 0.04384 0.04473 0.05521 0.05584 Eigenvalues --- 0.05649 0.06141 0.06898 0.06964 0.09705 Eigenvalues --- 0.11172 0.11839 0.12329 0.13135 0.13898 Eigenvalues --- 0.14582 0.14702 0.15966 0.17497 0.17712 Eigenvalues --- 0.18852 0.21138 0.23187 0.24174 0.25145 Eigenvalues --- 0.26607 0.28391 0.29130 0.30142 0.31213 Eigenvalues --- 0.31855 0.32816 0.32932 0.33122 0.33163 Eigenvalues --- 0.33427 0.33452 0.33684 0.33955 0.38965 Eigenvalues --- 0.48303 0.48960 0.64481 1.30691 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93764 0.15815 0.10262 0.09135 -0.08542 A28 A8 D26 D25 D31 1 0.07566 -0.06006 -0.05974 0.05788 -0.05504 RFO step: Lambda0=1.294945149D-06 Lambda=-4.64429213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01468433 RMS(Int)= 0.00049917 Iteration 2 RMS(Cart)= 0.00047668 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00001 0.00000 -0.00002 -0.00002 2.05681 R2 2.05627 0.00001 0.00000 0.00003 0.00003 2.05629 R3 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R4 2.85486 0.00000 0.00000 0.00006 0.00006 2.85492 R5 2.06568 0.00002 0.00000 0.00013 0.00013 2.06581 R6 2.93800 -0.00010 0.00000 -0.00075 -0.00075 2.93724 R7 2.66920 0.00004 0.00000 0.00044 0.00044 2.66964 R8 2.06852 -0.00015 0.00000 -0.00052 -0.00052 2.06801 R9 2.85342 -0.00031 0.00000 -0.00137 -0.00137 2.85205 R10 2.68131 0.00068 0.00000 0.00252 0.00252 2.68383 R11 2.05728 -0.00011 0.00000 -0.00040 -0.00040 2.05688 R12 2.83791 -0.00026 0.00000 -0.00061 -0.00061 2.83731 R13 2.23746 -0.00051 0.00000 0.00310 0.00310 2.24056 R14 2.06134 0.00002 0.00000 -0.00010 -0.00010 2.06124 R15 2.05691 0.00002 0.00000 0.00014 0.00014 2.05705 R16 2.06871 -0.00005 0.00000 -0.00028 -0.00028 2.06843 R17 2.62000 0.00050 0.00000 0.00138 0.00138 2.62138 R18 1.81964 -0.00029 0.00000 -0.00110 -0.00110 1.81854 R19 2.69310 -0.00049 0.00000 -0.00066 -0.00066 2.69243 A1 1.90122 -0.00001 0.00000 0.00006 0.00006 1.90128 A2 1.89709 0.00000 0.00000 -0.00011 -0.00011 1.89698 A3 1.91009 0.00002 0.00000 0.00023 0.00023 1.91032 A4 1.89860 0.00001 0.00000 -0.00001 -0.00001 1.89859 A5 1.92920 0.00000 0.00000 -0.00011 -0.00011 1.92909 A6 1.92715 -0.00002 0.00000 -0.00006 -0.00006 1.92708 A7 1.94519 -0.00004 0.00000 -0.00033 -0.00033 1.94486 A8 1.96541 0.00010 0.00000 0.00048 0.00048 1.96589 A9 1.87992 0.00006 0.00000 -0.00046 -0.00046 1.87946 A10 1.88617 0.00000 0.00000 0.00092 0.00092 1.88709 A11 1.90056 -0.00001 0.00000 -0.00027 -0.00027 1.90029 A12 1.88488 -0.00012 0.00000 -0.00038 -0.00038 1.88451 A13 1.88477 0.00008 0.00000 -0.00027 -0.00027 1.88450 A14 1.97511 -0.00031 0.00000 -0.00023 -0.00023 1.97488 A15 1.80893 0.00013 0.00000 0.00040 0.00040 1.80933 A16 1.91877 0.00004 0.00000 0.00011 0.00011 1.91888 A17 1.89885 -0.00007 0.00000 -0.00068 -0.00068 1.89817 A18 1.97221 0.00014 0.00000 0.00062 0.00062 1.97283 A19 1.97098 0.00004 0.00000 -0.00167 -0.00167 1.96931 A20 2.05292 0.00000 0.00000 -0.00008 -0.00009 2.05283 A21 2.02036 -0.00004 0.00000 -0.00215 -0.00216 2.01821 A22 1.93419 0.00002 0.00000 0.00077 0.00077 1.93496 A23 1.94853 0.00003 0.00000 0.00018 0.00018 1.94870 A24 1.92444 -0.00021 0.00000 -0.00256 -0.00256 1.92189 A25 1.89064 0.00001 0.00000 0.00015 0.00015 1.89079 A26 1.87560 0.00009 0.00000 0.00125 0.00125 1.87686 A27 1.88821 0.00008 0.00000 0.00028 0.00028 1.88849 A28 1.88656 -0.00001 0.00000 0.00024 0.00024 1.88680 A29 1.74113 0.00014 0.00000 0.00034 0.00034 1.74147 A30 1.88145 0.00050 0.00000 -0.00070 -0.00070 1.88075 A31 1.77530 -0.00022 0.00000 -0.00381 -0.00381 1.77149 D1 -1.15329 -0.00001 0.00000 0.00275 0.00275 -1.15053 D2 0.96980 0.00003 0.00000 0.00405 0.00405 0.97385 D3 3.04618 -0.00002 0.00000 0.00357 0.00357 3.04975 D4 0.94065 0.00000 0.00000 0.00291 0.00291 0.94356 D5 3.06374 0.00004 0.00000 0.00421 0.00421 3.06795 D6 -1.14306 -0.00001 0.00000 0.00373 0.00373 -1.13934 D7 3.04233 -0.00001 0.00000 0.00278 0.00278 3.04511 D8 -1.11777 0.00003 0.00000 0.00408 0.00408 -1.11369 D9 0.95861 -0.00001 0.00000 0.00360 0.00360 0.96221 D10 0.65327 0.00004 0.00000 0.00485 0.00485 0.65812 D11 2.78137 -0.00006 0.00000 0.00466 0.00466 2.78602 D12 -1.35917 0.00003 0.00000 0.00556 0.00556 -1.35361 D13 2.80952 0.00006 0.00000 0.00541 0.00541 2.81494 D14 -1.34556 -0.00004 0.00000 0.00522 0.00522 -1.34035 D15 0.79709 0.00004 0.00000 0.00612 0.00612 0.80320 D16 -1.42022 -0.00002 0.00000 0.00539 0.00539 -1.41484 D17 0.70788 -0.00011 0.00000 0.00519 0.00519 0.71307 D18 2.85053 -0.00003 0.00000 0.00609 0.00609 2.85662 D19 2.93532 0.00007 0.00000 0.00222 0.00222 2.93754 D20 0.82343 0.00008 0.00000 0.00304 0.00304 0.82647 D21 -1.22072 0.00016 0.00000 0.00231 0.00231 -1.21842 D22 1.76896 0.00002 0.00000 -0.00972 -0.00972 1.75924 D23 -2.08941 0.00001 0.00000 -0.01557 -0.01557 -2.10498 D24 -2.40528 -0.00006 0.00000 -0.01014 -0.01014 -2.41542 D25 0.01953 -0.00007 0.00000 -0.01599 -0.01599 0.00354 D26 -0.28023 -0.00003 0.00000 -0.01051 -0.01051 -0.29074 D27 2.14458 -0.00004 0.00000 -0.01636 -0.01636 2.12822 D28 2.92068 0.00009 0.00000 0.00485 0.00485 2.92553 D29 0.91828 -0.00003 0.00000 0.00526 0.00526 0.92354 D30 -1.21793 -0.00012 0.00000 0.00518 0.00518 -1.21275 D31 0.95200 -0.00006 0.00000 -0.01269 -0.01269 0.93930 D32 3.06122 -0.00002 0.00000 -0.01185 -0.01185 3.04937 D33 -1.12247 -0.00005 0.00000 -0.01310 -0.01310 -1.13558 D34 -2.92624 -0.00004 0.00000 -0.01848 -0.01848 -2.94472 D35 -0.81702 0.00000 0.00000 -0.01764 -0.01764 -0.83466 D36 1.28247 -0.00003 0.00000 -0.01889 -0.01889 1.26358 D37 0.98056 0.00009 0.00000 -0.00095 -0.00095 0.97961 D38 1.88547 0.00052 0.00000 0.06903 0.06903 1.95450 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.088000 0.001800 NO RMS Displacement 0.014753 0.001200 NO Predicted change in Energy=-2.275770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599352 -1.807888 0.649995 2 1 0 0.954431 -2.668194 0.480877 3 1 0 2.617643 -2.069332 0.369304 4 1 0 1.580440 -1.560456 1.711463 5 6 0 1.106411 -0.640196 -0.172137 6 1 0 1.209462 -0.833890 -1.243072 7 6 0 -0.380831 -0.291699 0.115225 8 1 0 -0.558684 -0.427838 1.186401 9 6 0 -0.750775 1.113231 -0.293572 10 1 0 -1.279705 1.151101 -1.244114 11 1 0 0.456601 1.570867 -0.640561 12 6 0 -1.265316 2.035894 0.773319 13 1 0 -0.571191 2.083842 1.613346 14 1 0 -1.413963 3.045293 0.393920 15 1 0 -2.222975 1.670453 1.157270 16 8 0 1.891047 0.484713 0.166509 17 8 0 1.633123 1.484786 -0.759548 18 1 0 -2.898944 -0.907381 -0.959658 19 8 0 -1.102229 -1.286018 -0.597480 20 8 0 -2.459299 -1.230699 -0.167034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088417 0.000000 3 H 1.088143 1.771260 0.000000 4 H 1.090090 1.770117 1.770913 0.000000 5 C 1.510760 2.135955 2.149281 2.149309 0.000000 6 H 2.164345 2.530161 2.471649 3.065094 1.093179 7 C 2.550673 2.750337 3.495051 2.829188 1.554321 8 H 2.617135 2.794008 3.667589 2.476766 2.159459 9 C 3.866052 4.219796 4.681277 4.074719 2.557028 10 H 4.542272 4.749102 5.306941 4.926298 3.170399 11 H 3.793073 4.413060 4.352123 4.074337 2.351696 12 C 4.795435 5.209726 5.665111 4.681045 3.698707 13 H 4.559042 5.117797 5.381928 4.233208 3.663697 14 H 5.718305 6.185531 6.512591 5.649363 4.500615 15 H 5.192916 5.420081 6.167533 5.021143 4.265118 16 O 2.361115 3.304074 2.663121 2.581875 1.412712 17 O 3.581851 4.387086 3.856856 3.922011 2.266722 18 H 4.861745 4.474830 5.792150 5.256070 4.090775 19 O 3.021107 2.702428 3.922461 3.550106 2.340106 20 O 4.180111 3.760283 5.173616 4.467324 3.614278 6 7 8 9 10 6 H 0.000000 7 C 2.160549 0.000000 8 H 3.032088 1.094342 0.000000 9 C 2.921534 1.509239 2.145253 0.000000 10 H 3.183731 2.176568 2.986691 1.088454 0.000000 11 H 2.590884 2.177534 2.891957 1.337008 1.885534 12 C 4.292554 2.575479 2.596140 1.501438 2.202976 13 H 4.454549 2.814923 2.547738 2.147247 3.088216 14 H 4.960864 3.504361 3.663628 2.155302 2.507817 15 H 4.880062 2.886069 2.678346 2.140750 2.631754 16 O 2.046996 2.401431 2.806084 2.754257 3.533779 17 O 2.406147 2.824382 3.499838 2.457267 2.971652 18 H 4.118825 2.806302 3.211284 3.023437 2.634425 19 O 2.442360 1.420224 2.052839 2.443824 2.527683 20 O 3.843842 2.298134 2.467531 2.903287 2.867842 11 12 13 14 15 11 H 0.000000 12 C 2.276028 0.000000 13 H 2.529742 1.090759 0.000000 14 H 2.596747 1.088543 1.766820 0.000000 15 H 3.228350 1.094567 1.762750 1.768443 0.000000 16 O 1.971986 3.568894 3.273096 4.187049 4.394629 17 O 1.185653 3.324809 3.293705 3.612535 4.310239 18 H 4.183684 3.786135 4.581069 4.434070 3.403460 19 O 3.254781 3.597331 4.065182 4.454247 3.616067 20 O 4.071299 3.602845 4.209618 4.437512 3.197861 16 17 18 19 20 16 O 0.000000 17 O 1.387174 0.000000 18 H 5.113725 5.128560 0.000000 19 O 3.560740 3.896893 1.871556 0.000000 20 O 4.688219 4.947004 0.962328 1.424774 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510732 -1.885340 0.650650 2 1 0 0.810967 -2.706055 0.504340 3 1 0 2.504340 -2.210422 0.348785 4 1 0 1.532044 -1.629126 1.709987 5 6 0 1.070200 -0.696110 -0.170362 6 1 0 1.135885 -0.903882 -1.241602 7 6 0 -0.385921 -0.255540 0.148265 8 1 0 -0.546259 -0.372425 1.224468 9 6 0 -0.679521 1.166146 -0.264542 10 1 0 -1.227568 1.228893 -1.202860 11 1 0 0.544832 1.546772 -0.643584 12 6 0 -1.111684 2.126532 0.805602 13 1 0 -0.396205 2.138541 1.628827 14 1 0 -1.207761 3.140185 0.420630 15 1 0 -2.080380 1.823007 1.214964 16 8 0 1.929459 0.381497 0.139787 17 8 0 1.710810 1.388324 -0.789055 18 1 0 -2.961531 -0.724968 -0.862279 19 8 0 -1.183022 -1.209507 -0.538476 20 8 0 -2.523645 -1.068395 -0.077175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8574893 1.3750159 0.9115280 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6215866121 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6098308939 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000212 0.000837 -0.002989 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818741694 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005707 0.000006912 0.000004292 2 1 -0.000002653 0.000001400 -0.000001509 3 1 0.000002092 -0.000000105 -0.000000240 4 1 0.000004081 -0.000000660 0.000003516 5 6 -0.000014664 -0.000006499 -0.000025812 6 1 -0.000004441 0.000002663 0.000001164 7 6 -0.000090787 -0.000197622 -0.000024772 8 1 -0.000003590 -0.000013440 0.000036744 9 6 -0.000128250 0.000017017 -0.000061025 10 1 -0.000001911 -0.000002996 -0.000024377 11 1 -0.000082232 0.000013907 0.000027893 12 6 0.000002778 0.000012484 0.000009216 13 1 -0.000003489 0.000004179 0.000005294 14 1 -0.000005924 -0.000007346 0.000000682 15 1 -0.000012835 0.000012310 0.000028603 16 8 -0.000057088 0.000164380 -0.000149425 17 8 0.000219859 -0.000186318 0.000133852 18 1 -0.000067513 -0.000027035 -0.000055463 19 8 0.000293732 0.000116865 -0.000045376 20 8 -0.000052873 0.000089904 0.000136743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293732 RMS 0.000078993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258573 RMS 0.000066941 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20487 0.00093 0.00202 0.00262 0.00565 Eigenvalues --- 0.00877 0.01008 0.02360 0.03240 0.03686 Eigenvalues --- 0.04196 0.04384 0.04473 0.05522 0.05584 Eigenvalues --- 0.05649 0.06141 0.06898 0.06964 0.09705 Eigenvalues --- 0.11172 0.11839 0.12329 0.13136 0.13898 Eigenvalues --- 0.14582 0.14702 0.15967 0.17505 0.17713 Eigenvalues --- 0.18852 0.21145 0.23208 0.24173 0.25147 Eigenvalues --- 0.26611 0.28393 0.29133 0.30142 0.31220 Eigenvalues --- 0.31855 0.32816 0.32931 0.33122 0.33163 Eigenvalues --- 0.33427 0.33453 0.33682 0.33955 0.39002 Eigenvalues --- 0.48303 0.48958 0.64479 1.30768 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93790 0.15748 0.10253 0.09111 -0.08531 A28 A8 D25 D26 D31 1 0.07555 -0.06009 0.05902 -0.05844 -0.05494 RFO step: Lambda0=3.849866634D-09 Lambda=-2.90004640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00381826 RMS(Int)= 0.00003505 Iteration 2 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R2 2.05629 0.00000 0.00000 0.00001 0.00001 2.05630 R3 2.05997 0.00000 0.00000 0.00001 0.00001 2.05998 R4 2.85492 0.00000 0.00000 0.00002 0.00002 2.85494 R5 2.06581 0.00000 0.00000 0.00001 0.00001 2.06582 R6 2.93724 0.00007 0.00000 -0.00007 -0.00007 2.93718 R7 2.66964 0.00004 0.00000 -0.00001 -0.00001 2.66962 R8 2.06801 0.00004 0.00000 0.00016 0.00016 2.06816 R9 2.85205 0.00008 0.00000 0.00031 0.00031 2.85236 R10 2.68383 -0.00023 0.00000 -0.00101 -0.00101 2.68282 R11 2.05688 0.00002 0.00000 -0.00001 -0.00001 2.05687 R12 2.83731 0.00005 0.00000 0.00003 0.00003 2.83734 R13 2.24056 0.00008 0.00000 0.00042 0.00042 2.24098 R14 2.06124 0.00000 0.00000 0.00001 0.00001 2.06125 R15 2.05705 -0.00001 0.00000 -0.00001 -0.00001 2.05704 R16 2.06843 0.00002 0.00000 0.00003 0.00003 2.06846 R17 2.62138 -0.00026 0.00000 -0.00083 -0.00083 2.62055 R18 1.81854 0.00007 0.00000 0.00006 0.00006 1.81860 R19 2.69243 0.00014 0.00000 0.00122 0.00122 2.69365 A1 1.90128 0.00000 0.00000 0.00004 0.00004 1.90132 A2 1.89698 0.00000 0.00000 -0.00002 -0.00002 1.89696 A3 1.91032 -0.00001 0.00000 0.00010 0.00010 1.91042 A4 1.89859 0.00000 0.00000 -0.00005 -0.00005 1.89854 A5 1.92909 0.00000 0.00000 -0.00007 -0.00007 1.92901 A6 1.92708 0.00001 0.00000 0.00000 0.00000 1.92709 A7 1.94486 0.00003 0.00000 0.00008 0.00008 1.94494 A8 1.96589 -0.00009 0.00000 0.00005 0.00005 1.96594 A9 1.87946 -0.00008 0.00000 -0.00006 -0.00006 1.87940 A10 1.88709 0.00000 0.00000 0.00017 0.00017 1.88726 A11 1.90029 -0.00001 0.00000 -0.00003 -0.00003 1.90027 A12 1.88451 0.00015 0.00000 -0.00023 -0.00023 1.88428 A13 1.88450 -0.00006 0.00000 -0.00030 -0.00030 1.88420 A14 1.97488 0.00020 0.00000 0.00006 0.00006 1.97495 A15 1.80933 -0.00007 0.00000 0.00012 0.00012 1.80945 A16 1.91888 -0.00002 0.00000 0.00004 0.00004 1.91892 A17 1.89817 0.00004 0.00000 0.00035 0.00035 1.89851 A18 1.97283 -0.00009 0.00000 -0.00027 -0.00027 1.97257 A19 1.96931 -0.00001 0.00000 -0.00031 -0.00031 1.96900 A20 2.05283 0.00000 0.00000 0.00023 0.00023 2.05306 A21 2.01821 0.00001 0.00000 0.00023 0.00023 2.01844 A22 1.93496 0.00000 0.00000 0.00009 0.00009 1.93505 A23 1.94870 -0.00001 0.00000 -0.00007 -0.00007 1.94863 A24 1.92189 0.00004 0.00000 0.00012 0.00012 1.92201 A25 1.89079 0.00000 0.00000 -0.00002 -0.00002 1.89077 A26 1.87686 -0.00002 0.00000 -0.00007 -0.00007 1.87679 A27 1.88849 -0.00001 0.00000 -0.00005 -0.00005 1.88844 A28 1.88680 0.00016 0.00000 0.00014 0.00014 1.88694 A29 1.74147 -0.00002 0.00000 0.00021 0.00021 1.74168 A30 1.88075 -0.00020 0.00000 -0.00144 -0.00144 1.87932 A31 1.77149 0.00006 0.00000 -0.00057 -0.00057 1.77093 D1 -1.15053 0.00000 0.00000 0.00040 0.00040 -1.15013 D2 0.97385 -0.00004 0.00000 0.00072 0.00072 0.97456 D3 3.04975 0.00004 0.00000 0.00043 0.00043 3.05018 D4 0.94356 -0.00001 0.00000 0.00046 0.00046 0.94403 D5 3.06795 -0.00004 0.00000 0.00078 0.00078 3.06873 D6 -1.13934 0.00004 0.00000 0.00049 0.00049 -1.13885 D7 3.04511 -0.00001 0.00000 0.00036 0.00036 3.04547 D8 -1.11369 -0.00004 0.00000 0.00067 0.00067 -1.11302 D9 0.96221 0.00004 0.00000 0.00038 0.00038 0.96259 D10 0.65812 -0.00002 0.00000 0.00274 0.00274 0.66086 D11 2.78602 0.00003 0.00000 0.00263 0.00263 2.78865 D12 -1.35361 -0.00001 0.00000 0.00242 0.00242 -1.35119 D13 2.81494 -0.00004 0.00000 0.00300 0.00300 2.81793 D14 -1.34035 0.00002 0.00000 0.00288 0.00288 -1.33747 D15 0.80320 -0.00003 0.00000 0.00267 0.00267 0.80588 D16 -1.41484 0.00003 0.00000 0.00293 0.00293 -1.41190 D17 0.71307 0.00009 0.00000 0.00282 0.00282 0.71589 D18 2.85662 0.00004 0.00000 0.00261 0.00261 2.85923 D19 2.93754 -0.00003 0.00000 -0.00055 -0.00055 2.93699 D20 0.82647 -0.00001 0.00000 -0.00059 -0.00059 0.82588 D21 -1.21842 -0.00009 0.00000 -0.00065 -0.00065 -1.21907 D22 1.75924 -0.00002 0.00000 -0.00368 -0.00368 1.75556 D23 -2.10498 -0.00001 0.00000 -0.00341 -0.00341 -2.10839 D24 -2.41542 0.00002 0.00000 -0.00399 -0.00399 -2.41941 D25 0.00354 0.00003 0.00000 -0.00372 -0.00372 -0.00018 D26 -0.29074 -0.00001 0.00000 -0.00370 -0.00370 -0.29444 D27 2.12822 0.00000 0.00000 -0.00343 -0.00343 2.12479 D28 2.92553 -0.00008 0.00000 0.00146 0.00146 2.92699 D29 0.92354 0.00000 0.00000 0.00159 0.00159 0.92513 D30 -1.21275 0.00007 0.00000 0.00147 0.00147 -1.21129 D31 0.93930 0.00001 0.00000 0.00004 0.00004 0.93934 D32 3.04937 0.00000 0.00000 0.00002 0.00002 3.04939 D33 -1.13558 0.00000 0.00000 -0.00001 -0.00001 -1.13558 D34 -2.94472 0.00001 0.00000 0.00010 0.00010 -2.94463 D35 -0.83466 0.00000 0.00000 0.00008 0.00008 -0.83458 D36 1.26358 0.00000 0.00000 0.00005 0.00005 1.26363 D37 0.97961 0.00004 0.00000 -0.00028 -0.00028 0.97934 D38 1.95450 0.00009 0.00000 0.01846 0.01846 1.97295 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.021731 0.001800 NO RMS Displacement 0.003824 0.001200 NO Predicted change in Energy=-1.448097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599111 -1.809426 0.647830 2 1 0 0.953783 -2.669157 0.477380 3 1 0 2.617265 -2.070834 0.366597 4 1 0 1.580463 -1.563775 1.709722 5 6 0 1.106715 -0.640070 -0.172279 6 1 0 1.209165 -0.832088 -1.243579 7 6 0 -0.379985 -0.290578 0.116488 8 1 0 -0.556287 -0.425484 1.188162 9 6 0 -0.749893 1.114230 -0.293374 10 1 0 -1.276721 1.151314 -1.245108 11 1 0 0.458928 1.572052 -0.637916 12 6 0 -1.267035 2.037112 0.772090 13 1 0 -0.574673 2.085835 1.613536 14 1 0 -1.415382 3.046246 0.391886 15 1 0 -2.225324 1.671484 1.154338 16 8 0 1.892386 0.483661 0.167844 17 8 0 1.635636 1.484969 -0.756545 18 1 0 -2.901335 -0.918880 -0.960309 19 8 0 -1.102585 -1.284701 -0.594205 20 8 0 -2.459633 -1.225321 -0.162104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088411 0.000000 3 H 1.088147 1.771281 0.000000 4 H 1.090094 1.770102 1.770890 0.000000 5 C 1.510771 2.136033 2.149241 2.149325 0.000000 6 H 2.164412 2.530166 2.471822 3.065162 1.093184 7 C 2.550695 2.750785 3.495050 2.828919 1.554287 8 H 2.617823 2.796354 3.667912 2.476577 2.159265 9 C 3.866710 4.220259 4.681660 4.076109 2.557191 10 H 4.540882 4.747432 5.304994 4.926077 3.168720 11 H 3.793093 4.413232 4.351791 4.074636 2.351580 12 C 4.798551 5.212279 5.668107 4.685487 3.700517 13 H 4.564097 5.122204 5.387135 4.239519 3.666982 14 H 5.721034 6.187575 6.515166 5.653678 4.502020 15 H 5.196113 5.422745 6.170587 5.025870 4.266811 16 O 2.361069 3.304096 2.662780 2.581992 1.412705 17 O 3.581430 4.386827 3.856005 3.921780 2.266476 18 H 4.861399 4.471281 5.791600 5.256564 4.094288 19 O 3.019462 2.700678 3.921535 3.547493 2.339781 20 O 4.179781 3.760985 5.173907 4.465496 3.614064 6 7 8 9 10 6 H 0.000000 7 C 2.160651 0.000000 8 H 3.032411 1.094426 0.000000 9 C 2.920437 1.509405 2.145495 0.000000 10 H 3.180176 2.176496 2.987661 1.088449 0.000000 11 H 2.590285 2.177681 2.890566 1.337744 1.886314 12 C 4.292645 2.575814 2.596662 1.501453 2.203139 13 H 4.456396 2.815386 2.547156 2.147330 3.088373 14 H 4.960290 3.504610 3.664015 2.155260 2.507936 15 H 4.879918 2.886537 2.680318 2.140864 2.632065 16 O 2.046974 2.401199 2.804210 2.755354 3.533474 17 O 2.405792 2.824444 3.498034 2.458195 2.971842 18 H 4.121164 2.812732 3.218481 3.034311 2.646920 19 O 2.443509 1.419688 2.052688 2.443309 2.527482 20 O 3.845036 2.297018 2.466918 2.900679 2.867154 11 12 13 14 15 11 H 0.000000 12 C 2.276697 0.000000 13 H 2.530088 1.090766 0.000000 14 H 2.597456 1.088538 1.766808 0.000000 15 H 3.229128 1.094584 1.762725 1.768420 0.000000 16 O 1.971965 3.572152 3.277708 4.190270 4.397685 17 O 1.185874 3.326723 3.296026 3.614580 4.311992 18 H 4.195241 3.796055 4.589810 4.445078 3.411555 19 O 3.255959 3.595587 4.063659 4.452788 3.613443 20 O 4.070588 3.597009 4.203537 4.432116 3.190517 16 17 18 19 20 16 O 0.000000 17 O 1.386735 0.000000 18 H 5.120509 5.138494 0.000000 19 O 3.560572 3.898113 1.871726 0.000000 20 O 4.687169 4.946742 0.962361 1.425417 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515658 -1.882694 0.648329 2 1 0 0.818319 -2.705095 0.499961 3 1 0 2.510431 -2.204400 0.346673 4 1 0 1.535432 -1.628407 1.708165 5 6 0 1.072564 -0.693118 -0.170820 6 1 0 1.139295 -0.898758 -1.242412 7 6 0 -0.384632 -0.256440 0.148087 8 1 0 -0.543830 -0.372916 1.224589 9 6 0 -0.682575 1.164219 -0.265751 10 1 0 -1.228036 1.224427 -1.205735 11 1 0 0.542334 1.549074 -0.641308 12 6 0 -1.121391 2.123325 0.802855 13 1 0 -0.408310 2.138419 1.628117 14 1 0 -1.220228 3.136443 0.417189 15 1 0 -2.090092 1.816366 1.209680 16 8 0 1.929011 0.386031 0.141700 17 8 0 1.709082 1.393490 -0.785494 18 1 0 -2.961855 -0.746586 -0.866379 19 8 0 -1.179165 -1.212614 -0.537450 20 8 0 -2.520329 -1.071948 -0.075599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8583088 1.3752123 0.9111585 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6215563116 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6098071141 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000051 0.000278 -0.001384 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818743281 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001790 0.000003042 0.000003792 2 1 -0.000000591 0.000000592 0.000000977 3 1 0.000000231 -0.000000811 -0.000001897 4 1 0.000002894 0.000001197 -0.000000448 5 6 -0.000002521 -0.000006825 -0.000004965 6 1 0.000001222 -0.000002771 0.000000843 7 6 0.000020461 0.000030419 0.000029376 8 1 -0.000006342 -0.000005092 -0.000000784 9 6 0.000059389 0.000003817 -0.000016272 10 1 0.000003971 0.000005887 -0.000000271 11 1 -0.000060352 -0.000015692 0.000009494 12 6 0.000003553 -0.000000943 0.000004034 13 1 -0.000000174 0.000002303 -0.000001011 14 1 -0.000005286 0.000000441 -0.000000637 15 1 -0.000000530 -0.000000931 0.000001940 16 8 0.000006341 -0.000046305 0.000042184 17 8 -0.000005254 0.000054545 -0.000043971 18 1 0.000017488 -0.000012448 0.000000516 19 8 -0.000081500 -0.000007040 -0.000014897 20 8 0.000045210 -0.000003386 -0.000008003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081500 RMS 0.000021872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116004 RMS 0.000030972 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20473 0.00101 0.00203 0.00280 0.00467 Eigenvalues --- 0.00863 0.01008 0.02357 0.03241 0.03686 Eigenvalues --- 0.04194 0.04383 0.04472 0.05522 0.05584 Eigenvalues --- 0.05649 0.06142 0.06898 0.06964 0.09705 Eigenvalues --- 0.11172 0.11839 0.12329 0.13137 0.13898 Eigenvalues --- 0.14582 0.14703 0.15967 0.17518 0.17713 Eigenvalues --- 0.18852 0.21153 0.23226 0.24192 0.25145 Eigenvalues --- 0.26635 0.28402 0.29143 0.30144 0.31220 Eigenvalues --- 0.31855 0.32815 0.32931 0.33122 0.33160 Eigenvalues --- 0.33427 0.33453 0.33680 0.33954 0.39003 Eigenvalues --- 0.48302 0.48962 0.64476 1.30813 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93836 0.15743 0.10265 0.09084 -0.08479 A28 D25 A8 D26 D31 1 0.07535 0.06287 -0.06017 -0.05459 -0.05448 RFO step: Lambda0=5.766430958D-08 Lambda=-1.95001587D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097942 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00000 0.00000 0.00001 0.00001 2.05681 R2 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R3 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R4 2.85494 0.00000 0.00000 0.00002 0.00002 2.85496 R5 2.06582 0.00000 0.00000 0.00000 0.00000 2.06582 R6 2.93718 -0.00005 0.00000 -0.00004 -0.00004 2.93713 R7 2.66962 -0.00004 0.00000 -0.00001 -0.00001 2.66961 R8 2.06816 0.00000 0.00000 -0.00001 -0.00001 2.06816 R9 2.85236 0.00000 0.00000 -0.00006 -0.00006 2.85230 R10 2.68282 0.00004 0.00000 0.00016 0.00016 2.68299 R11 2.05687 0.00000 0.00000 -0.00003 -0.00003 2.05684 R12 2.83734 0.00000 0.00000 -0.00001 -0.00001 2.83732 R13 2.24098 0.00006 0.00000 -0.00041 -0.00041 2.24056 R14 2.06125 0.00000 0.00000 0.00001 0.00001 2.06126 R15 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R16 2.06846 0.00000 0.00000 0.00001 0.00001 2.06847 R17 2.62055 0.00006 0.00000 0.00037 0.00037 2.62092 R18 1.81860 -0.00001 0.00000 -0.00005 -0.00005 1.81855 R19 2.69365 -0.00006 0.00000 -0.00022 -0.00022 2.69343 A1 1.90132 0.00000 0.00000 -0.00001 -0.00001 1.90131 A2 1.89696 0.00000 0.00000 0.00001 0.00001 1.89697 A3 1.91042 0.00000 0.00000 -0.00002 -0.00002 1.91040 A4 1.89854 0.00000 0.00000 0.00000 0.00000 1.89854 A5 1.92901 0.00000 0.00000 0.00004 0.00004 1.92905 A6 1.92709 0.00000 0.00000 -0.00003 -0.00003 1.92705 A7 1.94494 -0.00002 0.00000 -0.00002 -0.00002 1.94492 A8 1.96594 0.00007 0.00000 -0.00002 -0.00002 1.96592 A9 1.87940 0.00004 0.00000 -0.00006 -0.00006 1.87934 A10 1.88726 -0.00001 0.00000 -0.00001 -0.00001 1.88725 A11 1.90027 0.00002 0.00000 0.00004 0.00004 1.90031 A12 1.88428 -0.00010 0.00000 0.00007 0.00007 1.88435 A13 1.88420 0.00003 0.00000 0.00010 0.00010 1.88429 A14 1.97495 -0.00010 0.00000 0.00005 0.00005 1.97500 A15 1.80945 0.00003 0.00000 -0.00005 -0.00005 1.80940 A16 1.91892 0.00002 0.00000 0.00004 0.00004 1.91896 A17 1.89851 -0.00002 0.00000 -0.00010 -0.00010 1.89841 A18 1.97257 0.00004 0.00000 -0.00004 -0.00004 1.97253 A19 1.96900 0.00000 0.00000 0.00011 0.00011 1.96911 A20 2.05306 0.00000 0.00000 -0.00003 -0.00003 2.05303 A21 2.01844 0.00000 0.00000 0.00006 0.00006 2.01850 A22 1.93505 0.00000 0.00000 0.00001 0.00001 1.93507 A23 1.94863 0.00000 0.00000 0.00001 0.00001 1.94864 A24 1.92201 0.00000 0.00000 -0.00004 -0.00004 1.92197 A25 1.89077 0.00000 0.00000 0.00001 0.00001 1.89078 A26 1.87679 0.00000 0.00000 0.00001 0.00001 1.87679 A27 1.88844 0.00000 0.00000 -0.00001 -0.00001 1.88843 A28 1.88694 -0.00012 0.00000 -0.00001 -0.00001 1.88692 A29 1.74168 -0.00004 0.00000 -0.00011 -0.00011 1.74158 A30 1.87932 0.00002 0.00000 -0.00002 -0.00002 1.87930 A31 1.77093 -0.00003 0.00000 -0.00018 -0.00018 1.77074 D1 -1.15013 0.00000 0.00000 -0.00073 -0.00073 -1.15086 D2 0.97456 0.00003 0.00000 -0.00077 -0.00077 0.97380 D3 3.05018 -0.00003 0.00000 -0.00073 -0.00073 3.04945 D4 0.94403 0.00000 0.00000 -0.00072 -0.00072 0.94330 D5 3.06873 0.00003 0.00000 -0.00076 -0.00076 3.06796 D6 -1.13885 -0.00003 0.00000 -0.00073 -0.00073 -1.13957 D7 3.04547 0.00000 0.00000 -0.00071 -0.00071 3.04475 D8 -1.11302 0.00003 0.00000 -0.00075 -0.00075 -1.11377 D9 0.96259 -0.00003 0.00000 -0.00072 -0.00072 0.96188 D10 0.66086 0.00001 0.00000 -0.00081 -0.00081 0.66006 D11 2.78865 -0.00001 0.00000 -0.00066 -0.00066 2.78799 D12 -1.35119 0.00000 0.00000 -0.00071 -0.00071 -1.35190 D13 2.81793 0.00002 0.00000 -0.00085 -0.00085 2.81708 D14 -1.33747 0.00001 0.00000 -0.00070 -0.00070 -1.33817 D15 0.80588 0.00001 0.00000 -0.00075 -0.00075 0.80513 D16 -1.41190 -0.00002 0.00000 -0.00077 -0.00077 -1.41267 D17 0.71589 -0.00004 0.00000 -0.00062 -0.00062 0.71527 D18 2.85923 -0.00003 0.00000 -0.00067 -0.00067 2.85856 D19 2.93699 0.00003 0.00000 0.00021 0.00021 2.93720 D20 0.82588 0.00002 0.00000 0.00024 0.00024 0.82612 D21 -1.21907 0.00008 0.00000 0.00019 0.00019 -1.21888 D22 1.75556 0.00000 0.00000 0.00069 0.00069 1.75625 D23 -2.10839 0.00000 0.00000 0.00089 0.00089 -2.10750 D24 -2.41941 -0.00001 0.00000 0.00087 0.00087 -2.41854 D25 -0.00018 -0.00001 0.00000 0.00108 0.00108 0.00090 D26 -0.29444 0.00001 0.00000 0.00074 0.00074 -0.29370 D27 2.12479 0.00001 0.00000 0.00095 0.00095 2.12574 D28 2.92699 0.00004 0.00000 -0.00055 -0.00055 2.92643 D29 0.92513 0.00000 0.00000 -0.00060 -0.00060 0.92453 D30 -1.21129 -0.00005 0.00000 -0.00055 -0.00055 -1.21183 D31 0.93934 0.00000 0.00000 0.00078 0.00078 0.94012 D32 3.04939 0.00000 0.00000 0.00082 0.00082 3.05021 D33 -1.13558 0.00000 0.00000 0.00079 0.00079 -1.13479 D34 -2.94463 0.00000 0.00000 0.00101 0.00101 -2.94361 D35 -0.83458 0.00000 0.00000 0.00105 0.00105 -0.83353 D36 1.26363 0.00000 0.00000 0.00102 0.00102 1.26465 D37 0.97934 -0.00003 0.00000 0.00005 0.00005 0.97938 D38 1.97295 0.00001 0.00000 0.00272 0.00272 1.97567 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004412 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-6.866864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598862 -1.809094 0.648273 2 1 0 0.953135 -2.668675 0.478544 3 1 0 2.616803 -2.071054 0.366782 4 1 0 1.580727 -1.562840 1.710034 5 6 0 1.106540 -0.639993 -0.172260 6 1 0 1.209152 -0.832345 -1.243486 7 6 0 -0.380208 -0.290529 0.116171 8 1 0 -0.556984 -0.425915 1.187702 9 6 0 -0.749979 1.114400 -0.293279 10 1 0 -1.277135 1.151892 -1.244799 11 1 0 0.458834 1.572080 -0.638242 12 6 0 -1.266308 2.037219 0.772626 13 1 0 -0.573100 2.086251 1.613362 14 1 0 -1.415400 3.046267 0.392483 15 1 0 -2.224084 1.671290 1.155877 16 8 0 1.892165 0.483815 0.167691 17 8 0 1.635317 1.485106 -0.756982 18 1 0 -2.901553 -0.921214 -0.961804 19 8 0 -1.102630 -1.284413 -0.595210 20 8 0 -2.459557 -1.225654 -0.163028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088416 0.000000 3 H 1.088147 1.771280 0.000000 4 H 1.090094 1.770116 1.770892 0.000000 5 C 1.510779 2.136031 2.149278 2.149309 0.000000 6 H 2.164408 2.530422 2.471607 3.065121 1.093184 7 C 2.550665 2.750399 3.495018 2.829212 1.554265 8 H 2.617601 2.795234 3.667875 2.476941 2.159314 9 C 3.866574 4.219948 4.681668 4.075914 2.557187 10 H 4.541202 4.747709 5.305405 4.926275 3.169085 11 H 3.793036 4.413110 4.351934 4.074404 2.351580 12 C 4.797790 5.211319 5.667554 4.684524 3.700092 13 H 4.563171 5.121183 5.386337 4.238417 3.666339 14 H 5.720641 6.186915 6.515082 5.653016 4.501959 15 H 5.194772 5.421144 6.169441 5.024269 4.266034 16 O 2.361021 3.304027 2.663098 2.581591 1.412699 17 O 3.581595 4.387002 3.856479 3.921622 2.266616 18 H 4.861524 4.470665 5.791332 5.257494 4.094787 19 O 3.019868 2.700981 3.921532 3.548532 2.339786 20 O 4.179638 3.760370 5.173473 4.466089 3.613880 6 7 8 9 10 6 H 0.000000 7 C 2.160624 0.000000 8 H 3.032341 1.094421 0.000000 9 C 2.920771 1.509373 2.145489 0.000000 10 H 3.181010 2.176533 2.987499 1.088434 0.000000 11 H 2.590474 2.177715 2.891010 1.337796 1.886281 12 C 4.292669 2.575756 2.596625 1.501447 2.203162 13 H 4.456030 2.815647 2.548024 2.147338 3.088328 14 H 4.960675 3.504594 3.664055 2.155264 2.507681 15 H 4.879779 2.886106 2.679274 2.140833 2.632438 16 O 2.046998 2.401238 2.804704 2.755188 3.533542 17 O 2.406009 2.824467 3.498568 2.458065 2.971763 18 H 4.121304 2.813712 3.219116 3.036433 2.648885 19 O 2.443146 1.419775 2.052687 2.443323 2.527449 20 O 3.844672 2.296977 2.466544 2.900944 2.867241 11 12 13 14 15 11 H 0.000000 12 C 2.276624 0.000000 13 H 2.529620 1.090770 0.000000 14 H 2.597764 1.088538 1.766818 0.000000 15 H 3.229049 1.094587 1.762735 1.768417 0.000000 16 O 1.971874 3.571409 3.276476 4.190070 4.396604 17 O 1.185655 3.326253 3.294998 3.614605 4.311459 18 H 4.196833 3.799290 4.593258 4.447882 3.415351 19 O 3.255698 3.595970 4.064427 4.452881 3.613882 20 O 4.070644 3.598004 4.205115 4.432625 3.191747 16 17 18 19 20 16 O 0.000000 17 O 1.386929 0.000000 18 H 5.121485 5.139604 0.000000 19 O 3.560540 3.897789 1.871478 0.000000 20 O 4.687125 4.946614 0.962335 1.425301 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513929 -1.883674 0.648960 2 1 0 0.815442 -2.705292 0.501619 3 1 0 2.508094 -2.206873 0.346895 4 1 0 1.534710 -1.628649 1.708599 5 6 0 1.071779 -0.694105 -0.170723 6 1 0 1.138234 -0.900335 -1.242220 7 6 0 -0.385009 -0.256082 0.148092 8 1 0 -0.544580 -0.372679 1.224521 9 6 0 -0.681607 1.164889 -0.265523 10 1 0 -1.227517 1.225853 -1.205179 11 1 0 0.543541 1.548427 -0.641835 12 6 0 -1.118502 2.124471 0.803434 13 1 0 -0.404381 2.139318 1.627806 14 1 0 -1.217258 3.137568 0.417692 15 1 0 -2.086875 1.818135 1.211521 16 8 0 1.929225 0.384403 0.141248 17 8 0 1.709897 1.391885 -0.786356 18 1 0 -2.963057 -0.746466 -0.866879 19 8 0 -1.180380 -1.211435 -0.537797 20 8 0 -2.521229 -1.070103 -0.075592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8581027 1.3751833 0.9112645 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6197848269 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6080367844 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000075 0.000447 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818743291 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000022 0.000000401 0.000000261 2 1 0.000001409 0.000000678 0.000000105 3 1 0.000000396 0.000001295 -0.000000513 4 1 0.000000694 0.000000621 -0.000000246 5 6 0.000006573 0.000005046 0.000003345 6 1 -0.000001703 -0.000000430 0.000000067 7 6 -0.000009734 -0.000013087 -0.000012479 8 1 -0.000000605 -0.000000781 0.000002400 9 6 -0.000004321 -0.000000815 0.000003346 10 1 -0.000002290 -0.000001094 -0.000000438 11 1 0.000013062 0.000000292 -0.000003564 12 6 0.000002885 0.000001682 0.000000294 13 1 -0.000001055 -0.000000410 0.000000064 14 1 -0.000001229 -0.000000675 0.000000214 15 1 -0.000000501 0.000000153 0.000000370 16 8 -0.000002564 0.000010913 -0.000010692 17 8 -0.000012334 -0.000012690 0.000012191 18 1 -0.000005549 0.000000466 -0.000002407 19 8 0.000038606 0.000006873 -0.000002849 20 8 -0.000021762 0.000001561 0.000010531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038606 RMS 0.000007772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029011 RMS 0.000004506 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20592 0.00009 0.00209 0.00289 0.00444 Eigenvalues --- 0.00887 0.01006 0.02364 0.03241 0.03685 Eigenvalues --- 0.04205 0.04385 0.04472 0.05521 0.05585 Eigenvalues --- 0.05649 0.06143 0.06899 0.06965 0.09706 Eigenvalues --- 0.11172 0.11840 0.12329 0.13138 0.13898 Eigenvalues --- 0.14582 0.14703 0.15969 0.17527 0.17714 Eigenvalues --- 0.18853 0.21171 0.23263 0.24210 0.25155 Eigenvalues --- 0.26647 0.28416 0.29153 0.30145 0.31238 Eigenvalues --- 0.31857 0.32821 0.32932 0.33122 0.33168 Eigenvalues --- 0.33427 0.33453 0.33685 0.33957 0.39005 Eigenvalues --- 0.48302 0.48961 0.64480 1.30912 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93807 0.15711 0.10285 0.09101 -0.08398 A28 D25 A8 D35 D26 1 0.07511 0.06376 -0.06015 0.05646 -0.05497 RFO step: Lambda0=7.141978536D-10 Lambda=-3.70807131D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01382600 RMS(Int)= 0.00004531 Iteration 2 RMS(Cart)= 0.00007405 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 0.00000 0.00000 0.00008 0.00008 2.05689 R2 2.05630 0.00000 0.00000 -0.00001 -0.00001 2.05629 R3 2.05998 0.00000 0.00000 0.00001 0.00001 2.05999 R4 2.85496 0.00000 0.00000 -0.00004 -0.00004 2.85492 R5 2.06582 0.00000 0.00000 -0.00003 -0.00003 2.06578 R6 2.93713 0.00000 0.00000 0.00077 0.00077 2.93790 R7 2.66961 0.00000 0.00000 -0.00030 -0.00030 2.66931 R8 2.06816 0.00000 0.00000 0.00009 0.00009 2.06824 R9 2.85230 0.00000 0.00000 0.00019 0.00019 2.85249 R10 2.68299 -0.00002 0.00000 -0.00071 -0.00071 2.68228 R11 2.05684 0.00000 0.00000 -0.00016 -0.00016 2.05668 R12 2.83732 0.00000 0.00000 0.00008 0.00008 2.83741 R13 2.24056 -0.00001 0.00000 0.00061 0.00061 2.24118 R14 2.06126 0.00000 0.00000 0.00003 0.00003 2.06129 R15 2.05704 0.00000 0.00000 -0.00002 -0.00002 2.05702 R16 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R17 2.62092 -0.00002 0.00000 -0.00094 -0.00094 2.61998 R18 1.81855 0.00001 0.00000 0.00002 0.00002 1.81856 R19 2.69343 0.00003 0.00000 0.00079 0.00079 2.69422 A1 1.90131 0.00000 0.00000 -0.00013 -0.00013 1.90118 A2 1.89697 0.00000 0.00000 0.00006 0.00006 1.89703 A3 1.91040 0.00000 0.00000 -0.00024 -0.00024 1.91016 A4 1.89854 0.00000 0.00000 0.00006 0.00006 1.89860 A5 1.92905 0.00000 0.00000 0.00034 0.00034 1.92939 A6 1.92705 0.00000 0.00000 -0.00009 -0.00009 1.92696 A7 1.94492 0.00000 0.00000 -0.00004 -0.00004 1.94488 A8 1.96592 0.00000 0.00000 -0.00034 -0.00034 1.96557 A9 1.87934 0.00000 0.00000 0.00033 0.00033 1.87967 A10 1.88725 0.00000 0.00000 -0.00087 -0.00087 1.88638 A11 1.90031 0.00000 0.00000 -0.00018 -0.00018 1.90012 A12 1.88435 0.00000 0.00000 0.00116 0.00116 1.88551 A13 1.88429 0.00000 0.00000 -0.00015 -0.00015 1.88415 A14 1.97500 0.00000 0.00000 0.00102 0.00102 1.97602 A15 1.80940 0.00000 0.00000 -0.00061 -0.00061 1.80879 A16 1.91896 0.00000 0.00000 -0.00054 -0.00054 1.91842 A17 1.89841 0.00000 0.00000 -0.00026 -0.00026 1.89815 A18 1.97253 0.00000 0.00000 0.00049 0.00049 1.97302 A19 1.96911 0.00000 0.00000 0.00046 0.00046 1.96957 A20 2.05303 0.00000 0.00000 -0.00089 -0.00089 2.05214 A21 2.01850 0.00000 0.00000 -0.00005 -0.00005 2.01845 A22 1.93507 0.00000 0.00000 -0.00012 -0.00012 1.93495 A23 1.94864 0.00000 0.00000 -0.00003 -0.00003 1.94861 A24 1.92197 0.00000 0.00000 0.00005 0.00005 1.92202 A25 1.89078 0.00000 0.00000 -0.00005 -0.00005 1.89072 A26 1.87679 0.00000 0.00000 0.00024 0.00024 1.87703 A27 1.88843 0.00000 0.00000 -0.00007 -0.00007 1.88836 A28 1.88692 0.00000 0.00000 -0.00043 -0.00043 1.88650 A29 1.74158 0.00001 0.00000 -0.00042 -0.00042 1.74116 A30 1.87930 -0.00001 0.00000 -0.00047 -0.00047 1.87883 A31 1.77074 0.00001 0.00000 -0.00010 -0.00010 1.77065 D1 -1.15086 0.00000 0.00000 -0.00382 -0.00382 -1.15468 D2 0.97380 0.00000 0.00000 -0.00523 -0.00523 0.96856 D3 3.04945 0.00000 0.00000 -0.00378 -0.00378 3.04567 D4 0.94330 0.00000 0.00000 -0.00392 -0.00392 0.93938 D5 3.06796 0.00000 0.00000 -0.00533 -0.00533 3.06263 D6 -1.13957 0.00000 0.00000 -0.00388 -0.00388 -1.14345 D7 3.04475 0.00000 0.00000 -0.00368 -0.00368 3.04107 D8 -1.11377 0.00000 0.00000 -0.00510 -0.00510 -1.11887 D9 0.96188 0.00000 0.00000 -0.00364 -0.00364 0.95823 D10 0.66006 0.00000 0.00000 -0.01191 -0.01191 0.64815 D11 2.78799 0.00000 0.00000 -0.01203 -0.01203 2.77596 D12 -1.35190 0.00000 0.00000 -0.01126 -0.01126 -1.36316 D13 2.81708 0.00000 0.00000 -0.01282 -0.01282 2.80427 D14 -1.33817 0.00000 0.00000 -0.01294 -0.01294 -1.35111 D15 0.80513 0.00000 0.00000 -0.01217 -0.01217 0.79295 D16 -1.41267 0.00000 0.00000 -0.01287 -0.01287 -1.42554 D17 0.71527 0.00000 0.00000 -0.01300 -0.01300 0.70226 D18 2.85856 0.00000 0.00000 -0.01223 -0.01223 2.84633 D19 2.93720 0.00000 0.00000 0.00061 0.00061 2.93781 D20 0.82612 0.00000 0.00000 0.00057 0.00057 0.82669 D21 -1.21888 0.00000 0.00000 0.00106 0.00106 -1.21782 D22 1.75625 0.00000 0.00000 0.01980 0.01980 1.77605 D23 -2.10750 0.00000 0.00000 0.01921 0.01921 -2.08829 D24 -2.41854 0.00000 0.00000 0.01992 0.01992 -2.39862 D25 0.00090 0.00000 0.00000 0.01933 0.01933 0.02023 D26 -0.29370 0.00000 0.00000 0.01953 0.01953 -0.27417 D27 2.12574 0.00000 0.00000 0.01894 0.01894 2.14468 D28 2.92643 0.00000 0.00000 -0.00361 -0.00361 2.92282 D29 0.92453 0.00000 0.00000 -0.00304 -0.00304 0.92149 D30 -1.21183 0.00000 0.00000 -0.00249 -0.00249 -1.21432 D31 0.94012 0.00000 0.00000 -0.00077 -0.00077 0.93936 D32 3.05021 0.00000 0.00000 -0.00094 -0.00094 3.04926 D33 -1.13479 0.00000 0.00000 -0.00102 -0.00103 -1.13582 D34 -2.94361 0.00000 0.00000 -0.00118 -0.00118 -2.94479 D35 -0.83353 0.00000 0.00000 -0.00135 -0.00135 -0.83488 D36 1.26465 0.00000 0.00000 -0.00144 -0.00144 1.26322 D37 0.97938 0.00000 0.00000 0.00309 0.00309 0.98247 D38 1.97567 0.00000 0.00000 0.00527 0.00527 1.98094 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.041758 0.001800 NO RMS Displacement 0.013819 0.001200 NO Predicted change in Energy=-1.850543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597648 -1.801995 0.657361 2 1 0 0.951718 -2.662805 0.494511 3 1 0 2.615364 -2.066322 0.377288 4 1 0 1.580127 -1.547610 1.717218 5 6 0 1.104581 -0.639256 -0.171679 6 1 0 1.209983 -0.838251 -1.241400 7 6 0 -0.384548 -0.292820 0.110244 8 1 0 -0.567168 -0.434408 1.180040 9 6 0 -0.754859 1.113907 -0.292871 10 1 0 -1.294214 1.154749 -1.237294 11 1 0 0.451724 1.569268 -0.649466 12 6 0 -1.254731 2.036094 0.781453 13 1 0 -0.551003 2.080562 1.613680 14 1 0 -1.404628 3.046588 0.405515 15 1 0 -2.209190 1.672903 1.175436 16 8 0 1.886701 0.488542 0.162422 17 8 0 1.628493 1.482636 -0.768869 18 1 0 -2.900768 -0.928709 -0.981290 19 8 0 -1.100900 -1.284066 -0.610153 20 8 0 -2.459736 -1.232417 -0.181693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088457 0.000000 3 H 1.088143 1.771229 0.000000 4 H 1.090099 1.770189 1.770929 0.000000 5 C 1.510756 2.135866 2.149499 2.149228 0.000000 6 H 2.164343 2.531617 2.470508 3.064901 1.093166 7 C 2.550696 2.747744 3.495153 2.831397 1.554672 8 H 2.613411 2.782574 3.665524 2.477631 2.159595 9 C 3.865193 4.218522 4.682026 4.071399 2.558473 10 H 4.549167 4.755741 5.316669 4.928866 3.179341 11 H 3.792935 4.412382 4.353513 4.073010 2.352038 12 C 4.783555 5.199077 5.654273 4.664226 3.692196 13 H 4.539328 5.100024 5.362013 4.209045 3.650463 14 H 5.708401 6.177172 6.504074 5.633469 4.496079 15 H 5.180284 5.408639 6.155905 5.002415 4.259329 16 O 2.361161 3.303856 2.665417 2.580173 1.412538 17 O 3.581045 4.386209 3.857809 3.919867 2.265733 18 H 4.866576 4.475124 5.793756 5.267201 4.096593 19 O 3.026055 2.708218 3.923976 3.560058 2.339271 20 O 4.182200 3.760489 5.173441 4.475008 3.613350 6 7 8 9 10 6 H 0.000000 7 C 2.160316 0.000000 8 H 3.030631 1.094468 0.000000 9 C 2.927666 1.509474 2.145221 0.000000 10 H 3.200479 2.176880 2.982870 1.088350 0.000000 11 H 2.592583 2.178045 2.898266 1.338042 1.888298 12 C 4.292855 2.575185 2.595186 1.501491 2.203104 13 H 4.446574 2.814421 2.552132 2.147305 3.088291 14 H 4.963919 3.504196 3.663135 2.155272 2.508000 15 H 4.882391 2.885831 2.671520 2.140908 2.631907 16 O 2.046715 2.402461 2.812269 2.752492 3.538538 17 O 2.405192 2.824432 3.506312 2.458231 2.978111 18 H 4.119965 2.815522 3.218908 3.041566 2.643360 19 O 2.436679 1.419402 2.052213 2.443499 2.525568 20 O 3.839945 2.296622 2.464335 2.902447 2.858548 11 12 13 14 15 11 H 0.000000 12 C 2.275400 0.000000 13 H 2.527590 1.090785 0.000000 14 H 2.596440 1.088529 1.766789 0.000000 15 H 3.228231 1.094588 1.762904 1.768363 0.000000 16 O 1.971367 3.556221 3.253164 4.175588 4.382378 17 O 1.185979 3.320059 3.283939 3.609009 4.306314 18 H 4.193948 3.821878 4.616381 4.468181 3.449367 19 O 3.248646 3.603289 4.070447 4.458519 3.627713 20 O 4.067536 3.614256 4.224033 4.446116 3.216436 16 17 18 19 20 16 O 0.000000 17 O 1.386433 0.000000 18 H 5.122161 5.135553 0.000000 19 O 3.558760 3.889655 1.871776 0.000000 20 O 4.687390 4.942661 0.962343 1.425721 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495101 -1.892283 0.660762 2 1 0 0.786520 -2.707230 0.524693 3 1 0 2.484007 -2.229974 0.357308 4 1 0 1.523797 -1.627108 1.717727 5 6 0 1.062363 -0.705877 -0.168431 6 1 0 1.124903 -0.922054 -1.238182 7 6 0 -0.390855 -0.253223 0.148219 8 1 0 -0.554172 -0.371361 1.223965 9 6 0 -0.672731 1.172055 -0.261222 10 1 0 -1.233040 1.241510 -1.191671 11 1 0 0.552704 1.538275 -0.654349 12 6 0 -1.078027 2.137305 0.815114 13 1 0 -0.350857 2.140347 1.628150 14 1 0 -1.167039 3.152156 0.431641 15 1 0 -2.044608 1.845714 1.237985 16 8 0 1.929980 0.367493 0.132205 17 8 0 1.716929 1.368231 -0.803384 18 1 0 -2.973681 -0.721661 -0.869986 19 8 0 -1.193712 -1.198708 -0.541839 20 8 0 -2.533652 -1.047825 -0.078725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8559329 1.3742434 0.9134912 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6613837552 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6496367718 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000764 -0.001321 0.005446 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818741712 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006433 -0.000003211 -0.000001585 2 1 0.000006852 -0.000001312 -0.000006726 3 1 0.000003336 0.000006653 0.000006913 4 1 -0.000008627 -0.000004762 -0.000000351 5 6 -0.000043443 -0.000048837 -0.000010825 6 1 -0.000006871 0.000009039 0.000001773 7 6 0.000046610 0.000066213 0.000087540 8 1 0.000002489 0.000006005 0.000011165 9 6 0.000130494 -0.000004819 -0.000077847 10 1 0.000024791 0.000016159 -0.000007574 11 1 -0.000075435 -0.000015115 0.000038463 12 6 0.000009729 -0.000004166 -0.000010790 13 1 -0.000001079 -0.000001554 0.000000021 14 1 -0.000001125 -0.000003437 -0.000001752 15 1 -0.000000032 0.000001175 0.000009728 16 8 0.000028221 -0.000149593 0.000130825 17 8 -0.000069595 0.000193467 -0.000138220 18 1 0.000033631 -0.000001365 0.000005709 19 8 -0.000221058 -0.000027598 0.000006608 20 8 0.000134680 -0.000032941 -0.000043075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221058 RMS 0.000061187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287955 RMS 0.000073634 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20639 0.00057 0.00211 0.00297 0.00503 Eigenvalues --- 0.00889 0.01008 0.02376 0.03241 0.03685 Eigenvalues --- 0.04206 0.04385 0.04472 0.05520 0.05585 Eigenvalues --- 0.05649 0.06145 0.06899 0.06966 0.09706 Eigenvalues --- 0.11172 0.11840 0.12329 0.13138 0.13898 Eigenvalues --- 0.14583 0.14703 0.15970 0.17538 0.17715 Eigenvalues --- 0.18853 0.21188 0.23303 0.24237 0.25164 Eigenvalues --- 0.26661 0.28434 0.29178 0.30148 0.31255 Eigenvalues --- 0.31858 0.32826 0.32933 0.33122 0.33173 Eigenvalues --- 0.33428 0.33453 0.33688 0.33958 0.39008 Eigenvalues --- 0.48291 0.48963 0.64520 1.30968 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93789 0.15733 0.10271 0.09100 -0.08405 A28 A8 D26 D25 D35 1 0.07508 -0.06008 -0.05993 0.05909 0.05611 RFO step: Lambda0=1.504220375D-07 Lambda=-2.61619567D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01171444 RMS(Int)= 0.00003246 Iteration 2 RMS(Cart)= 0.00005339 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00000 0.00000 -0.00007 -0.00007 2.05682 R2 2.05629 0.00000 0.00000 0.00001 0.00001 2.05630 R3 2.05999 0.00000 0.00000 -0.00001 -0.00001 2.05998 R4 2.85492 0.00000 0.00000 0.00003 0.00003 2.85495 R5 2.06578 0.00000 0.00000 0.00003 0.00003 2.06581 R6 2.93790 -0.00015 0.00000 -0.00067 -0.00067 2.93723 R7 2.66931 -0.00003 0.00000 0.00027 0.00027 2.66958 R8 2.06824 0.00001 0.00000 -0.00007 -0.00007 2.06818 R9 2.85249 -0.00001 0.00000 -0.00016 -0.00016 2.85233 R10 2.68228 0.00009 0.00000 0.00060 0.00060 2.68288 R11 2.05668 -0.00001 0.00000 0.00013 0.00013 2.05682 R12 2.83741 -0.00001 0.00000 -0.00006 -0.00006 2.83734 R13 2.24118 0.00008 0.00000 -0.00059 -0.00059 2.24059 R14 2.06129 0.00000 0.00000 -0.00002 -0.00002 2.06126 R15 2.05702 0.00000 0.00000 0.00001 0.00001 2.05703 R16 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R17 2.61998 0.00022 0.00000 0.00088 0.00088 2.62086 R18 1.81856 -0.00002 0.00000 -0.00001 -0.00001 1.81856 R19 2.69422 -0.00017 0.00000 -0.00069 -0.00069 2.69353 A1 1.90118 0.00000 0.00000 0.00011 0.00011 1.90129 A2 1.89703 0.00000 0.00000 -0.00005 -0.00005 1.89698 A3 1.91016 0.00000 0.00000 0.00020 0.00020 1.91037 A4 1.89860 0.00000 0.00000 -0.00005 -0.00005 1.89855 A5 1.92939 0.00000 0.00000 -0.00031 -0.00031 1.92908 A6 1.92696 0.00000 0.00000 0.00010 0.00010 1.92707 A7 1.94488 -0.00004 0.00000 0.00003 0.00003 1.94491 A8 1.96557 0.00018 0.00000 0.00033 0.00032 1.96590 A9 1.87967 0.00007 0.00000 -0.00028 -0.00028 1.87939 A10 1.88638 -0.00004 0.00000 0.00072 0.00072 1.88710 A11 1.90012 0.00005 0.00000 0.00016 0.00016 1.90028 A12 1.88551 -0.00023 0.00000 -0.00100 -0.00100 1.88451 A13 1.88415 0.00008 0.00000 0.00015 0.00015 1.88430 A14 1.97602 -0.00029 0.00000 -0.00093 -0.00093 1.97509 A15 1.80879 0.00010 0.00000 0.00052 0.00052 1.80931 A16 1.91842 0.00008 0.00000 0.00048 0.00048 1.91890 A17 1.89815 -0.00005 0.00000 0.00023 0.00023 1.89838 A18 1.97302 0.00008 0.00000 -0.00042 -0.00042 1.97260 A19 1.96957 0.00001 0.00000 -0.00035 -0.00035 1.96922 A20 2.05214 -0.00001 0.00000 0.00075 0.00075 2.05289 A21 2.01845 0.00001 0.00000 0.00007 0.00007 2.01852 A22 1.93495 0.00000 0.00000 0.00008 0.00008 1.93503 A23 1.94861 0.00000 0.00000 0.00003 0.00003 1.94863 A24 1.92202 0.00001 0.00000 -0.00001 -0.00001 1.92201 A25 1.89072 0.00000 0.00000 0.00005 0.00005 1.89077 A26 1.87703 -0.00001 0.00000 -0.00022 -0.00022 1.87681 A27 1.88836 0.00000 0.00000 0.00006 0.00006 1.88842 A28 1.88650 -0.00013 0.00000 0.00037 0.00037 1.88687 A29 1.74116 -0.00008 0.00000 0.00034 0.00034 1.74150 A30 1.87883 0.00005 0.00000 0.00041 0.00041 1.87924 A31 1.77065 -0.00005 0.00000 0.00009 0.00009 1.77073 D1 -1.15468 0.00002 0.00000 0.00367 0.00367 -1.15101 D2 0.96856 0.00006 0.00000 0.00487 0.00487 0.97343 D3 3.04567 -0.00006 0.00000 0.00364 0.00364 3.04930 D4 0.93938 0.00002 0.00000 0.00374 0.00374 0.94312 D5 3.06263 0.00006 0.00000 0.00494 0.00494 3.06757 D6 -1.14345 -0.00006 0.00000 0.00370 0.00370 -1.13975 D7 3.04107 0.00002 0.00000 0.00354 0.00354 3.04461 D8 -1.11887 0.00006 0.00000 0.00474 0.00474 -1.11413 D9 0.95823 -0.00006 0.00000 0.00351 0.00351 0.96174 D10 0.64815 0.00003 0.00000 0.01016 0.01016 0.65831 D11 2.77596 0.00001 0.00000 0.01027 0.01027 2.78623 D12 -1.36316 0.00000 0.00000 0.00959 0.00959 -1.35358 D13 2.80427 0.00007 0.00000 0.01093 0.01093 2.81520 D14 -1.35111 0.00004 0.00000 0.01105 0.01105 -1.34006 D15 0.79295 0.00004 0.00000 0.01036 0.01036 0.80332 D16 -1.42554 -0.00002 0.00000 0.01097 0.01097 -1.41457 D17 0.70226 -0.00004 0.00000 0.01109 0.01109 0.71335 D18 2.84633 -0.00004 0.00000 0.01040 0.01040 2.85673 D19 2.93781 0.00008 0.00000 -0.00054 -0.00054 2.93726 D20 0.82669 0.00006 0.00000 -0.00050 -0.00050 0.82618 D21 -1.21782 0.00021 0.00000 -0.00090 -0.00090 -1.21872 D22 1.77605 0.00000 0.00000 -0.01678 -0.01678 1.75927 D23 -2.08829 0.00001 0.00000 -0.01618 -0.01618 -2.10447 D24 -2.39862 -0.00004 0.00000 -0.01687 -0.01687 -2.41549 D25 0.02023 -0.00003 0.00000 -0.01627 -0.01627 0.00396 D26 -0.27417 0.00002 0.00000 -0.01651 -0.01651 -0.29068 D27 2.14468 0.00003 0.00000 -0.01591 -0.01591 2.12877 D28 2.92282 0.00011 0.00000 0.00296 0.00296 2.92578 D29 0.92149 -0.00001 0.00000 0.00243 0.00243 0.92393 D30 -1.21432 -0.00014 0.00000 0.00194 0.00194 -1.21239 D31 0.93936 -0.00001 0.00000 0.00073 0.00073 0.94009 D32 3.04926 -0.00001 0.00000 0.00087 0.00087 3.05013 D33 -1.13582 0.00000 0.00000 0.00096 0.00096 -1.13486 D34 -2.94479 0.00001 0.00000 0.00119 0.00119 -2.94361 D35 -0.83488 0.00001 0.00000 0.00132 0.00132 -0.83356 D36 1.26322 0.00001 0.00000 0.00141 0.00141 1.26463 D37 0.98247 0.00002 0.00000 -0.00270 -0.00270 0.97978 D38 1.98094 -0.00001 0.00000 -0.00469 -0.00469 1.97625 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.034956 0.001800 NO RMS Displacement 0.011722 0.001200 NO Predicted change in Energy=-1.232870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598676 -1.808039 0.649629 2 1 0 0.953216 -2.667955 0.480558 3 1 0 2.616745 -2.070009 0.368616 4 1 0 1.580228 -1.560781 1.711151 5 6 0 1.106191 -0.639879 -0.172137 6 1 0 1.209244 -0.833185 -1.243145 7 6 0 -0.380927 -0.290917 0.115278 8 1 0 -0.558635 -0.427225 1.186548 9 6 0 -0.750728 1.114284 -0.293272 10 1 0 -1.279724 1.152309 -1.243733 11 1 0 0.457657 1.571620 -0.639925 12 6 0 -1.264429 2.037107 0.773912 13 1 0 -0.569500 2.085504 1.613266 14 1 0 -1.413678 3.046344 0.394340 15 1 0 -2.221664 1.671661 1.158975 16 8 0 1.891233 0.484557 0.166997 17 8 0 1.634165 1.484825 -0.758676 18 1 0 -2.901484 -0.922338 -0.964615 19 8 0 -1.102397 -1.284413 -0.597499 20 8 0 -2.459592 -1.226879 -0.165815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088421 0.000000 3 H 1.088146 1.771271 0.000000 4 H 1.090094 1.770124 1.770898 0.000000 5 C 1.510774 2.136002 2.149293 2.149313 0.000000 6 H 2.164391 2.530431 2.471551 3.065109 1.093181 7 C 2.550690 2.750214 3.495052 2.829399 1.554317 8 H 2.617043 2.793740 3.667532 2.476872 2.159373 9 C 3.866359 4.219901 4.681633 4.075174 2.557324 10 H 4.542429 4.749065 5.307115 4.926614 3.170622 11 H 3.793016 4.413055 4.352043 4.074269 2.351627 12 C 4.795619 5.209761 5.665349 4.681377 3.698797 13 H 4.559524 5.118307 5.382341 4.233947 3.663784 14 H 5.718783 6.185696 6.513220 5.650051 4.500986 15 H 5.192565 5.419629 6.167249 5.020754 4.264938 16 O 2.361042 3.304018 2.663236 2.581578 1.412678 17 O 3.581555 4.386909 3.856565 3.921565 2.266528 18 H 4.862271 4.471511 5.791848 5.258619 4.095029 19 O 3.020812 2.702210 3.922060 3.550031 2.339705 20 O 4.179980 3.760552 5.173556 4.467062 3.613782 6 7 8 9 10 6 H 0.000000 7 C 2.160558 0.000000 8 H 3.032096 1.094431 0.000000 9 C 2.921709 1.509388 2.145464 0.000000 10 H 3.183889 2.176614 2.986832 1.088420 0.000000 11 H 2.590723 2.177751 2.892099 1.337729 1.886504 12 C 4.292569 2.575668 2.596411 1.501457 2.203178 13 H 4.454409 2.815476 2.548728 2.147324 3.088320 14 H 4.961030 3.504534 3.663929 2.155266 2.507708 15 H 4.880119 2.886057 2.678012 2.140875 2.632486 16 O 2.046963 2.401406 2.805831 2.754698 3.534264 17 O 2.405918 2.824474 3.499744 2.457970 2.972641 18 H 4.121117 2.813906 3.218941 3.037150 2.648051 19 O 2.442160 1.419719 2.052625 2.443352 2.527187 20 O 3.843955 2.296929 2.466165 2.901293 2.866100 11 12 13 14 15 11 H 0.000000 12 C 2.276223 0.000000 13 H 2.529031 1.090772 0.000000 14 H 2.597385 1.088535 1.766814 0.000000 15 H 3.228747 1.094589 1.762751 1.768407 0.000000 16 O 1.971794 3.568888 3.272604 4.187705 4.394219 17 O 1.185668 3.325010 3.292881 3.613466 4.310419 18 H 4.196317 3.802728 4.596818 4.450929 3.420617 19 O 3.254611 3.597154 4.065439 4.453773 3.616120 20 O 4.070223 3.600709 4.208260 4.434878 3.195811 16 17 18 19 20 16 O 0.000000 17 O 1.386899 0.000000 18 H 5.121527 5.138965 0.000000 19 O 3.560271 3.896592 1.871520 0.000000 20 O 4.687159 4.946076 0.962338 1.425356 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510768 -1.885275 0.650670 2 1 0 0.810870 -2.705936 0.504663 3 1 0 2.504271 -2.210514 0.348621 4 1 0 1.532392 -1.628911 1.709969 5 6 0 1.070203 -0.696071 -0.170386 6 1 0 1.136031 -0.903772 -1.241634 7 6 0 -0.385976 -0.255608 0.148110 8 1 0 -0.546147 -0.372396 1.224439 9 6 0 -0.680052 1.166073 -0.264924 10 1 0 -1.228161 1.228425 -1.203192 11 1 0 0.545131 1.546781 -0.643743 12 6 0 -1.111826 2.126718 0.805172 13 1 0 -0.395559 2.139716 1.627716 14 1 0 -1.208973 3.140076 0.419713 15 1 0 -2.079943 1.822859 1.215712 16 8 0 1.929349 0.381538 0.139916 17 8 0 1.711134 1.388110 -0.788893 18 1 0 -2.964852 -0.742146 -0.867147 19 8 0 -1.182646 -1.209336 -0.538419 20 8 0 -2.523307 -1.066462 -0.075976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8577292 1.3750939 0.9115988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6268092904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6150612804 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000650 0.001111 -0.004538 Ang= -0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818743206 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000391 0.000000554 -0.000000251 2 1 0.000000676 0.000000382 -0.000000055 3 1 0.000000709 0.000000883 -0.000000105 4 1 0.000000576 0.000000599 -0.000000151 5 6 0.000001676 0.000001634 0.000000414 6 1 -0.000000126 0.000000566 -0.000000267 7 6 -0.000000919 -0.000002302 -0.000002459 8 1 0.000000675 0.000000421 0.000000347 9 6 -0.000005694 0.000000259 0.000003505 10 1 -0.000000713 -0.000000753 -0.000000136 11 1 0.000003585 0.000000967 -0.000002617 12 6 -0.000002253 -0.000000785 0.000000313 13 1 -0.000000407 -0.000000128 0.000000079 14 1 -0.000000736 -0.000000353 -0.000000033 15 1 -0.000000446 -0.000000456 -0.000000050 16 8 -0.000000992 0.000004161 -0.000002966 17 8 0.000002594 -0.000004525 0.000002720 18 1 -0.000000141 -0.000000406 0.000000326 19 8 0.000002899 -0.000000073 0.000000753 20 8 -0.000001355 -0.000000644 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005694 RMS 0.000001680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013326 RMS 0.000003450 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20639 0.00055 0.00210 0.00296 0.00453 Eigenvalues --- 0.00884 0.01008 0.02374 0.03239 0.03685 Eigenvalues --- 0.04206 0.04385 0.04472 0.05520 0.05585 Eigenvalues --- 0.05649 0.06146 0.06900 0.06966 0.09706 Eigenvalues --- 0.11172 0.11840 0.12329 0.13139 0.13899 Eigenvalues --- 0.14583 0.14704 0.15971 0.17545 0.17715 Eigenvalues --- 0.18853 0.21192 0.23313 0.24240 0.25164 Eigenvalues --- 0.26671 0.28435 0.29177 0.30149 0.31256 Eigenvalues --- 0.31858 0.32826 0.32933 0.33122 0.33171 Eigenvalues --- 0.33428 0.33453 0.33686 0.33957 0.39023 Eigenvalues --- 0.48301 0.48963 0.64572 1.31125 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D21 1 -0.93815 0.15704 0.10276 0.09087 -0.08377 A28 A8 D26 D25 D35 1 0.07508 -0.06017 -0.06009 0.05899 0.05628 RFO step: Lambda0=5.140697035D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024584 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R2 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R3 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R4 2.85495 0.00000 0.00000 0.00000 0.00000 2.85495 R5 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R6 2.93723 0.00001 0.00000 0.00000 0.00000 2.93723 R7 2.66958 0.00000 0.00000 0.00000 0.00000 2.66957 R8 2.06818 0.00000 0.00000 0.00000 0.00000 2.06818 R9 2.85233 0.00000 0.00000 0.00000 0.00000 2.85234 R10 2.68288 0.00000 0.00000 0.00000 0.00000 2.68288 R11 2.05682 0.00000 0.00000 0.00001 0.00001 2.05682 R12 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R13 2.24059 0.00000 0.00000 0.00004 0.00004 2.24063 R14 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R15 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R16 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R17 2.62086 0.00000 0.00000 -0.00003 -0.00003 2.62083 R18 1.81856 0.00000 0.00000 0.00000 0.00000 1.81856 R19 2.69353 0.00000 0.00000 0.00001 0.00001 2.69354 A1 1.90129 0.00000 0.00000 0.00000 0.00000 1.90130 A2 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A3 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A4 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A5 1.92908 0.00000 0.00000 0.00000 0.00000 1.92908 A6 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A7 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A8 1.96590 -0.00001 0.00000 0.00000 0.00000 1.96590 A9 1.87939 0.00000 0.00000 0.00000 0.00000 1.87940 A10 1.88710 0.00000 0.00000 0.00001 0.00001 1.88711 A11 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A12 1.88451 0.00001 0.00000 -0.00002 -0.00002 1.88449 A13 1.88430 0.00000 0.00000 -0.00001 -0.00001 1.88429 A14 1.97509 0.00001 0.00000 0.00000 0.00000 1.97509 A15 1.80931 0.00000 0.00000 0.00001 0.00001 1.80932 A16 1.91890 0.00000 0.00000 0.00000 0.00000 1.91889 A17 1.89838 0.00000 0.00000 0.00001 0.00001 1.89839 A18 1.97260 0.00000 0.00000 0.00000 0.00000 1.97260 A19 1.96922 0.00000 0.00000 -0.00003 -0.00003 1.96919 A20 2.05289 0.00000 0.00000 0.00001 0.00001 2.05290 A21 2.01852 0.00000 0.00000 -0.00001 -0.00001 2.01851 A22 1.93503 0.00000 0.00000 0.00001 0.00001 1.93504 A23 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A24 1.92201 0.00000 0.00000 -0.00001 -0.00001 1.92201 A25 1.89077 0.00000 0.00000 0.00000 0.00000 1.89077 A26 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A27 1.88842 0.00000 0.00000 0.00000 0.00000 1.88842 A28 1.88687 0.00001 0.00000 0.00000 0.00000 1.88687 A29 1.74150 0.00001 0.00000 0.00002 0.00002 1.74151 A30 1.87924 0.00000 0.00000 0.00001 0.00001 1.87925 A31 1.77073 0.00000 0.00000 0.00001 0.00001 1.77074 D1 -1.15101 0.00000 0.00000 0.00003 0.00003 -1.15098 D2 0.97343 0.00000 0.00000 0.00004 0.00004 0.97347 D3 3.04930 0.00000 0.00000 0.00002 0.00002 3.04932 D4 0.94312 0.00000 0.00000 0.00003 0.00003 0.94316 D5 3.06757 0.00000 0.00000 0.00005 0.00005 3.06761 D6 -1.13975 0.00000 0.00000 0.00003 0.00003 -1.13972 D7 3.04461 0.00000 0.00000 0.00003 0.00003 3.04464 D8 -1.11413 0.00000 0.00000 0.00004 0.00004 -1.11409 D9 0.96174 0.00000 0.00000 0.00002 0.00002 0.96176 D10 0.65831 0.00000 0.00000 0.00020 0.00020 0.65851 D11 2.78623 0.00000 0.00000 0.00018 0.00018 2.78642 D12 -1.35358 0.00000 0.00000 0.00019 0.00019 -1.35339 D13 2.81520 0.00000 0.00000 0.00021 0.00021 2.81541 D14 -1.34006 0.00000 0.00000 0.00019 0.00019 -1.33987 D15 0.80332 0.00000 0.00000 0.00020 0.00020 0.80351 D16 -1.41457 0.00000 0.00000 0.00020 0.00020 -1.41437 D17 0.71335 0.00000 0.00000 0.00019 0.00019 0.71354 D18 2.85673 0.00000 0.00000 0.00019 0.00019 2.85692 D19 2.93726 -0.00001 0.00000 -0.00003 -0.00003 2.93724 D20 0.82618 0.00000 0.00000 -0.00003 -0.00003 0.82615 D21 -1.21872 -0.00001 0.00000 -0.00004 -0.00004 -1.21876 D22 1.75927 0.00000 0.00000 -0.00031 -0.00031 1.75896 D23 -2.10447 0.00000 0.00000 -0.00035 -0.00035 -2.10482 D24 -2.41549 0.00000 0.00000 -0.00033 -0.00033 -2.41582 D25 0.00396 0.00000 0.00000 -0.00037 -0.00037 0.00359 D26 -0.29068 0.00000 0.00000 -0.00032 -0.00032 -0.29100 D27 2.12877 0.00000 0.00000 -0.00036 -0.00036 2.12840 D28 2.92578 -0.00001 0.00000 0.00008 0.00008 2.92586 D29 0.92393 0.00000 0.00000 0.00009 0.00009 0.92401 D30 -1.21239 0.00001 0.00000 0.00008 0.00008 -1.21230 D31 0.94009 0.00000 0.00000 -0.00004 -0.00004 0.94005 D32 3.05013 0.00000 0.00000 -0.00004 -0.00004 3.05009 D33 -1.13486 0.00000 0.00000 -0.00004 -0.00004 -1.13490 D34 -2.94361 0.00000 0.00000 -0.00009 -0.00009 -2.94369 D35 -0.83356 0.00000 0.00000 -0.00008 -0.00008 -0.83364 D36 1.26463 0.00000 0.00000 -0.00008 -0.00008 1.26454 D37 0.97978 0.00000 0.00000 -0.00002 -0.00002 0.97975 D38 1.97625 0.00000 0.00000 -0.00020 -0.00020 1.97605 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000875 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-7.711053D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5108 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5543 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4127 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5094 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4197 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5015 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1857 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0946 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4254 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6891 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4559 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7791 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5282 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4127 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4351 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.6377 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.6812 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1229 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8783 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.9745 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9624 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.1644 -DE/DX = 0.0 ! ! A15 A(5,7,19) 103.666 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9447 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.7693 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.0219 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.8279 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.6217 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.6528 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.8691 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.6485 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.1232 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.3331 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.5335 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.1984 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1095 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.7803 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.6726 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.4556 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.9481 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 55.7735 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 174.7121 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.037 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 175.7586 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -65.3029 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.4434 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -63.835 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 55.1036 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 37.7184 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 159.6393 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -77.5542 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 161.2992 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -76.78 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 46.0266 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -81.0489 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 40.8719 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 163.6785 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.2928 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.3368 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.8276 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 100.7988 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -120.5771 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -138.3974 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 0.2268 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -16.6547 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 121.9694 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 167.6347 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 52.937 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -69.4646 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 53.863 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 174.7596 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -65.0229 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -168.6562 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -47.7596 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 72.4579 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 56.137 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 113.2311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598676 -1.808039 0.649629 2 1 0 0.953216 -2.667955 0.480558 3 1 0 2.616745 -2.070009 0.368616 4 1 0 1.580228 -1.560781 1.711151 5 6 0 1.106191 -0.639879 -0.172137 6 1 0 1.209244 -0.833185 -1.243145 7 6 0 -0.380927 -0.290917 0.115278 8 1 0 -0.558635 -0.427225 1.186548 9 6 0 -0.750728 1.114284 -0.293272 10 1 0 -1.279724 1.152309 -1.243733 11 1 0 0.457657 1.571620 -0.639925 12 6 0 -1.264429 2.037107 0.773912 13 1 0 -0.569500 2.085504 1.613266 14 1 0 -1.413678 3.046344 0.394340 15 1 0 -2.221664 1.671661 1.158975 16 8 0 1.891233 0.484557 0.166997 17 8 0 1.634165 1.484825 -0.758676 18 1 0 -2.901484 -0.922338 -0.964615 19 8 0 -1.102397 -1.284413 -0.597499 20 8 0 -2.459592 -1.226879 -0.165815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088421 0.000000 3 H 1.088146 1.771271 0.000000 4 H 1.090094 1.770124 1.770898 0.000000 5 C 1.510774 2.136002 2.149293 2.149313 0.000000 6 H 2.164391 2.530431 2.471551 3.065109 1.093181 7 C 2.550690 2.750214 3.495052 2.829399 1.554317 8 H 2.617043 2.793740 3.667532 2.476872 2.159373 9 C 3.866359 4.219901 4.681633 4.075174 2.557324 10 H 4.542429 4.749065 5.307115 4.926614 3.170622 11 H 3.793016 4.413055 4.352043 4.074269 2.351627 12 C 4.795619 5.209761 5.665349 4.681377 3.698797 13 H 4.559524 5.118307 5.382341 4.233947 3.663784 14 H 5.718783 6.185696 6.513220 5.650051 4.500986 15 H 5.192565 5.419629 6.167249 5.020754 4.264938 16 O 2.361042 3.304018 2.663236 2.581578 1.412678 17 O 3.581555 4.386909 3.856565 3.921565 2.266528 18 H 4.862271 4.471511 5.791848 5.258619 4.095029 19 O 3.020812 2.702210 3.922060 3.550031 2.339705 20 O 4.179980 3.760552 5.173556 4.467062 3.613782 6 7 8 9 10 6 H 0.000000 7 C 2.160558 0.000000 8 H 3.032096 1.094431 0.000000 9 C 2.921709 1.509388 2.145464 0.000000 10 H 3.183889 2.176614 2.986832 1.088420 0.000000 11 H 2.590723 2.177751 2.892099 1.337729 1.886504 12 C 4.292569 2.575668 2.596411 1.501457 2.203178 13 H 4.454409 2.815476 2.548728 2.147324 3.088320 14 H 4.961030 3.504534 3.663929 2.155266 2.507708 15 H 4.880119 2.886057 2.678012 2.140875 2.632486 16 O 2.046963 2.401406 2.805831 2.754698 3.534264 17 O 2.405918 2.824474 3.499744 2.457970 2.972641 18 H 4.121117 2.813906 3.218941 3.037150 2.648051 19 O 2.442160 1.419719 2.052625 2.443352 2.527187 20 O 3.843955 2.296929 2.466165 2.901293 2.866100 11 12 13 14 15 11 H 0.000000 12 C 2.276223 0.000000 13 H 2.529031 1.090772 0.000000 14 H 2.597385 1.088535 1.766814 0.000000 15 H 3.228747 1.094589 1.762751 1.768407 0.000000 16 O 1.971794 3.568888 3.272604 4.187705 4.394219 17 O 1.185668 3.325010 3.292881 3.613466 4.310419 18 H 4.196317 3.802728 4.596818 4.450929 3.420617 19 O 3.254611 3.597154 4.065439 4.453773 3.616120 20 O 4.070223 3.600709 4.208260 4.434878 3.195811 16 17 18 19 20 16 O 0.000000 17 O 1.386899 0.000000 18 H 5.121527 5.138965 0.000000 19 O 3.560271 3.896592 1.871520 0.000000 20 O 4.687159 4.946076 0.962338 1.425356 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510768 -1.885275 0.650670 2 1 0 0.810870 -2.705936 0.504663 3 1 0 2.504271 -2.210514 0.348621 4 1 0 1.532392 -1.628911 1.709969 5 6 0 1.070203 -0.696071 -0.170386 6 1 0 1.136031 -0.903772 -1.241634 7 6 0 -0.385976 -0.255608 0.148110 8 1 0 -0.546147 -0.372396 1.224439 9 6 0 -0.680052 1.166073 -0.264924 10 1 0 -1.228161 1.228425 -1.203192 11 1 0 0.545131 1.546781 -0.643743 12 6 0 -1.111826 2.126718 0.805172 13 1 0 -0.395559 2.139716 1.627716 14 1 0 -1.208973 3.140076 0.419713 15 1 0 -2.079943 1.822859 1.215712 16 8 0 1.929349 0.381538 0.139916 17 8 0 1.711134 1.388110 -0.788893 18 1 0 -2.964852 -0.742146 -0.867147 19 8 0 -1.182646 -1.209336 -0.538419 20 8 0 -2.523307 -1.066462 -0.075976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8577292 1.3750939 0.9115988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32922 -19.32654 -19.32392 -19.31234 -10.35768 Alpha occ. eigenvalues -- -10.35693 -10.31722 -10.29265 -10.28662 -1.25625 Alpha occ. eigenvalues -- -1.25084 -1.04010 -0.99936 -0.90885 -0.85348 Alpha occ. eigenvalues -- -0.79464 -0.71737 -0.70448 -0.65945 -0.62247 Alpha occ. eigenvalues -- -0.59483 -0.58014 -0.56711 -0.53872 -0.52741 Alpha occ. eigenvalues -- -0.51489 -0.50831 -0.49100 -0.48424 -0.46679 Alpha occ. eigenvalues -- -0.45386 -0.44009 -0.41932 -0.40796 -0.37330 Alpha occ. eigenvalues -- -0.35787 -0.30887 Alpha virt. eigenvalues -- 0.02570 0.03611 0.03670 0.04163 0.05245 Alpha virt. eigenvalues -- 0.05658 0.05831 0.06199 0.06730 0.07712 Alpha virt. eigenvalues -- 0.08153 0.09081 0.10263 0.10668 0.11166 Alpha virt. eigenvalues -- 0.11512 0.11637 0.11924 0.12679 0.13327 Alpha virt. eigenvalues -- 0.13648 0.13867 0.14346 0.14509 0.15065 Alpha virt. eigenvalues -- 0.15152 0.15837 0.16128 0.17037 0.17551 Alpha virt. eigenvalues -- 0.18344 0.19141 0.19405 0.20134 0.20370 Alpha virt. eigenvalues -- 0.21211 0.21992 0.22284 0.22774 0.23100 Alpha virt. eigenvalues -- 0.23932 0.24562 0.24638 0.25009 0.25218 Alpha virt. eigenvalues -- 0.25982 0.26502 0.26938 0.27307 0.27782 Alpha virt. eigenvalues -- 0.28231 0.28796 0.29090 0.30243 0.31246 Alpha virt. eigenvalues -- 0.31646 0.31747 0.32029 0.32676 0.32756 Alpha virt. eigenvalues -- 0.33797 0.34359 0.34900 0.35394 0.35706 Alpha virt. eigenvalues -- 0.36605 0.36805 0.37446 0.37966 0.38184 Alpha virt. eigenvalues -- 0.38411 0.39008 0.40142 0.40454 0.40762 Alpha virt. eigenvalues -- 0.41181 0.41358 0.41793 0.42087 0.42864 Alpha virt. eigenvalues -- 0.43041 0.43755 0.43883 0.44336 0.44650 Alpha virt. eigenvalues -- 0.44966 0.45514 0.45709 0.46499 0.47308 Alpha virt. eigenvalues -- 0.47564 0.48204 0.48616 0.49699 0.50256 Alpha virt. eigenvalues -- 0.50876 0.52130 0.52333 0.52382 0.53012 Alpha virt. eigenvalues -- 0.53368 0.53813 0.54355 0.54436 0.55193 Alpha virt. eigenvalues -- 0.56131 0.56760 0.57327 0.57942 0.58701 Alpha virt. eigenvalues -- 0.58857 0.59169 0.60381 0.61225 0.61674 Alpha virt. eigenvalues -- 0.62104 0.63007 0.63941 0.64571 0.65096 Alpha virt. eigenvalues -- 0.65717 0.66886 0.67205 0.68063 0.68983 Alpha virt. eigenvalues -- 0.70169 0.70869 0.71511 0.72656 0.73771 Alpha virt. eigenvalues -- 0.73933 0.74367 0.75223 0.76882 0.76954 Alpha virt. eigenvalues -- 0.78080 0.78639 0.78835 0.79228 0.79900 Alpha virt. eigenvalues -- 0.80476 0.81754 0.82584 0.82781 0.83460 Alpha virt. eigenvalues -- 0.83813 0.84300 0.84769 0.85771 0.86134 Alpha virt. eigenvalues -- 0.87065 0.87382 0.88130 0.88781 0.90003 Alpha virt. eigenvalues -- 0.90227 0.91254 0.91851 0.92194 0.92616 Alpha virt. eigenvalues -- 0.93010 0.93997 0.94496 0.94628 0.95344 Alpha virt. eigenvalues -- 0.96556 0.96609 0.97671 0.98475 0.98752 Alpha virt. eigenvalues -- 0.99633 1.00295 1.00717 1.01494 1.01732 Alpha virt. eigenvalues -- 1.02363 1.02876 1.03790 1.04331 1.05223 Alpha virt. eigenvalues -- 1.06506 1.06931 1.07201 1.08031 1.08799 Alpha virt. eigenvalues -- 1.09311 1.09895 1.10465 1.11099 1.11896 Alpha virt. eigenvalues -- 1.12878 1.13691 1.14316 1.14940 1.15492 Alpha virt. eigenvalues -- 1.16186 1.17179 1.17203 1.18368 1.19926 Alpha virt. eigenvalues -- 1.20134 1.20825 1.21611 1.22362 1.22960 Alpha virt. eigenvalues -- 1.23890 1.24666 1.25539 1.25759 1.26574 Alpha virt. eigenvalues -- 1.27600 1.28656 1.29160 1.30130 1.30321 Alpha virt. eigenvalues -- 1.30744 1.31823 1.32404 1.33067 1.34477 Alpha virt. eigenvalues -- 1.35497 1.36397 1.36540 1.37937 1.38093 Alpha virt. eigenvalues -- 1.39205 1.41130 1.41512 1.42189 1.43040 Alpha virt. eigenvalues -- 1.43651 1.44691 1.45373 1.45855 1.46898 Alpha virt. eigenvalues -- 1.48364 1.48948 1.49722 1.50397 1.51325 Alpha virt. eigenvalues -- 1.51707 1.52694 1.53322 1.53454 1.54733 Alpha virt. eigenvalues -- 1.54862 1.55359 1.56461 1.56937 1.57558 Alpha virt. eigenvalues -- 1.58424 1.59451 1.60530 1.61699 1.61786 Alpha virt. eigenvalues -- 1.62458 1.63021 1.63254 1.63496 1.64802 Alpha virt. eigenvalues -- 1.65065 1.65528 1.66755 1.67789 1.68169 Alpha virt. eigenvalues -- 1.68879 1.69507 1.71329 1.72096 1.72295 Alpha virt. eigenvalues -- 1.73786 1.74544 1.75290 1.75955 1.76349 Alpha virt. eigenvalues -- 1.77461 1.78129 1.78589 1.80158 1.81033 Alpha virt. eigenvalues -- 1.82000 1.82950 1.83828 1.85205 1.85254 Alpha virt. eigenvalues -- 1.86750 1.88013 1.88499 1.89151 1.89992 Alpha virt. eigenvalues -- 1.90296 1.91342 1.92881 1.94194 1.95167 Alpha virt. eigenvalues -- 1.95542 1.96517 1.97611 1.99055 2.00539 Alpha virt. eigenvalues -- 2.01912 2.02254 2.03487 2.05555 2.07209 Alpha virt. eigenvalues -- 2.08444 2.08778 2.09557 2.09830 2.11123 Alpha virt. eigenvalues -- 2.12228 2.13275 2.14371 2.14940 2.15683 Alpha virt. eigenvalues -- 2.16651 2.17748 2.18834 2.19706 2.20720 Alpha virt. eigenvalues -- 2.22395 2.23064 2.25764 2.26125 2.27438 Alpha virt. eigenvalues -- 2.29242 2.30414 2.30947 2.31769 2.33241 Alpha virt. eigenvalues -- 2.34816 2.36363 2.37933 2.39400 2.40089 Alpha virt. eigenvalues -- 2.40922 2.42643 2.43606 2.43797 2.44761 Alpha virt. eigenvalues -- 2.47999 2.49345 2.50223 2.50497 2.52855 Alpha virt. eigenvalues -- 2.54661 2.56617 2.59180 2.60390 2.61064 Alpha virt. eigenvalues -- 2.62610 2.64795 2.66032 2.68813 2.70565 Alpha virt. eigenvalues -- 2.71314 2.72495 2.74740 2.76707 2.78440 Alpha virt. eigenvalues -- 2.79393 2.80401 2.82500 2.83134 2.85376 Alpha virt. eigenvalues -- 2.86556 2.88454 2.89875 2.91024 2.93878 Alpha virt. eigenvalues -- 2.94754 2.95048 2.97711 3.00137 3.01112 Alpha virt. eigenvalues -- 3.02372 3.07747 3.10077 3.10793 3.11066 Alpha virt. eigenvalues -- 3.15387 3.17463 3.18402 3.21041 3.23377 Alpha virt. eigenvalues -- 3.24325 3.24992 3.25524 3.26644 3.29931 Alpha virt. eigenvalues -- 3.30062 3.32625 3.32916 3.34413 3.35862 Alpha virt. eigenvalues -- 3.37994 3.38954 3.40411 3.41091 3.42737 Alpha virt. eigenvalues -- 3.44050 3.44928 3.46522 3.47881 3.48400 Alpha virt. eigenvalues -- 3.50461 3.51870 3.52312 3.53476 3.55756 Alpha virt. eigenvalues -- 3.56995 3.57924 3.58840 3.60561 3.62150 Alpha virt. eigenvalues -- 3.63075 3.64612 3.66214 3.67485 3.68029 Alpha virt. eigenvalues -- 3.69679 3.71538 3.72085 3.72488 3.74070 Alpha virt. eigenvalues -- 3.75297 3.76076 3.76631 3.77853 3.80188 Alpha virt. eigenvalues -- 3.81635 3.83376 3.84823 3.86101 3.88754 Alpha virt. eigenvalues -- 3.89657 3.91438 3.93493 3.94068 3.96042 Alpha virt. eigenvalues -- 3.96623 3.97531 3.99014 3.99968 4.01042 Alpha virt. eigenvalues -- 4.02698 4.03184 4.05159 4.05800 4.08514 Alpha virt. eigenvalues -- 4.09838 4.10238 4.11759 4.13022 4.13683 Alpha virt. eigenvalues -- 4.15345 4.16237 4.17191 4.18846 4.20568 Alpha virt. eigenvalues -- 4.21837 4.23020 4.24645 4.25433 4.27395 Alpha virt. eigenvalues -- 4.28445 4.29498 4.31502 4.31930 4.34025 Alpha virt. eigenvalues -- 4.36471 4.37017 4.38670 4.39825 4.40919 Alpha virt. eigenvalues -- 4.42842 4.43526 4.45028 4.46675 4.50870 Alpha virt. eigenvalues -- 4.52666 4.52893 4.55175 4.55892 4.57834 Alpha virt. eigenvalues -- 4.58635 4.59160 4.60072 4.61186 4.62696 Alpha virt. eigenvalues -- 4.63382 4.64687 4.66005 4.69418 4.71652 Alpha virt. eigenvalues -- 4.73705 4.74262 4.75777 4.79212 4.80417 Alpha virt. eigenvalues -- 4.81223 4.82453 4.85274 4.86277 4.89899 Alpha virt. eigenvalues -- 4.90533 4.92002 4.95032 4.96107 4.97733 Alpha virt. eigenvalues -- 4.98845 5.00218 5.02873 5.03537 5.04473 Alpha virt. eigenvalues -- 5.06677 5.07519 5.08432 5.08868 5.11190 Alpha virt. eigenvalues -- 5.11996 5.14355 5.15048 5.15983 5.16420 Alpha virt. eigenvalues -- 5.20341 5.21293 5.23488 5.24815 5.25999 Alpha virt. eigenvalues -- 5.28205 5.29743 5.30296 5.33342 5.35771 Alpha virt. eigenvalues -- 5.37513 5.41356 5.42961 5.43771 5.46363 Alpha virt. eigenvalues -- 5.49039 5.51587 5.54551 5.55525 5.56587 Alpha virt. eigenvalues -- 5.63466 5.65203 5.66183 5.68676 5.71218 Alpha virt. eigenvalues -- 5.75710 5.77421 5.82968 5.84315 5.85923 Alpha virt. eigenvalues -- 5.89151 5.93396 5.95091 5.95538 5.97685 Alpha virt. eigenvalues -- 6.03281 6.03814 6.07059 6.13911 6.17778 Alpha virt. eigenvalues -- 6.22269 6.27775 6.29332 6.33632 6.33669 Alpha virt. eigenvalues -- 6.38615 6.43137 6.45603 6.47892 6.49983 Alpha virt. eigenvalues -- 6.50715 6.53587 6.56019 6.57368 6.58422 Alpha virt. eigenvalues -- 6.60555 6.64871 6.67732 6.70324 6.73295 Alpha virt. eigenvalues -- 6.74357 6.76128 6.80504 6.83543 6.88470 Alpha virt. eigenvalues -- 6.88675 6.91362 6.93478 6.95532 6.98675 Alpha virt. eigenvalues -- 7.02217 7.02655 7.06947 7.07972 7.09780 Alpha virt. eigenvalues -- 7.12505 7.14314 7.16470 7.21182 7.21941 Alpha virt. eigenvalues -- 7.30487 7.33894 7.37782 7.43150 7.47163 Alpha virt. eigenvalues -- 7.52362 7.58359 7.60895 7.74917 7.83017 Alpha virt. eigenvalues -- 7.86425 7.98277 8.05332 8.21556 8.36464 Alpha virt. eigenvalues -- 8.45842 14.36350 15.03077 15.25920 15.72321 Alpha virt. eigenvalues -- 17.25671 17.70614 18.28739 18.74407 19.07248 Beta occ. eigenvalues -- -19.32858 -19.32469 -19.32390 -19.30149 -10.35783 Beta occ. eigenvalues -- -10.35654 -10.30992 -10.29277 -10.28664 -1.25191 Beta occ. eigenvalues -- -1.24126 -1.03799 -0.98186 -0.89640 -0.84789 Beta occ. eigenvalues -- -0.79239 -0.70989 -0.69427 -0.65498 -0.61128 Beta occ. eigenvalues -- -0.58776 -0.57497 -0.55579 -0.53246 -0.52344 Beta occ. eigenvalues -- -0.50839 -0.49396 -0.48917 -0.48043 -0.46027 Beta occ. eigenvalues -- -0.44457 -0.43053 -0.41247 -0.39534 -0.36787 Beta occ. eigenvalues -- -0.34051 Beta virt. eigenvalues -- -0.04946 0.02641 0.03640 0.03775 0.04238 Beta virt. eigenvalues -- 0.05337 0.05727 0.05864 0.06323 0.06900 Beta virt. eigenvalues -- 0.07754 0.08279 0.09190 0.10381 0.10780 Beta virt. eigenvalues -- 0.11268 0.11597 0.11728 0.12017 0.12800 Beta virt. eigenvalues -- 0.13449 0.13912 0.13969 0.14464 0.14688 Beta virt. eigenvalues -- 0.15209 0.15245 0.15943 0.16166 0.17139 Beta virt. eigenvalues -- 0.17728 0.18468 0.19281 0.19522 0.20282 Beta virt. eigenvalues -- 0.20561 0.21410 0.22194 0.22424 0.22918 Beta virt. eigenvalues -- 0.23380 0.23983 0.24701 0.24745 0.25103 Beta virt. eigenvalues -- 0.25367 0.26108 0.26699 0.27166 0.27486 Beta virt. eigenvalues -- 0.28003 0.28402 0.28903 0.29301 0.30480 Beta virt. eigenvalues -- 0.31340 0.31808 0.31862 0.32141 0.32801 Beta virt. eigenvalues -- 0.32928 0.33879 0.34458 0.34969 0.35463 Beta virt. eigenvalues -- 0.35778 0.36664 0.37064 0.37516 0.38057 Beta virt. eigenvalues -- 0.38311 0.38684 0.39241 0.40205 0.40495 Beta virt. eigenvalues -- 0.40991 0.41254 0.41498 0.42104 0.42219 Beta virt. eigenvalues -- 0.42975 0.43128 0.43892 0.44083 0.44635 Beta virt. eigenvalues -- 0.44823 0.45089 0.45629 0.45974 0.46626 Beta virt. eigenvalues -- 0.47464 0.47713 0.48265 0.48790 0.49825 Beta virt. eigenvalues -- 0.50420 0.51022 0.52283 0.52391 0.52449 Beta virt. eigenvalues -- 0.53065 0.53440 0.54020 0.54464 0.54697 Beta virt. eigenvalues -- 0.55347 0.56681 0.56872 0.57431 0.58072 Beta virt. eigenvalues -- 0.58764 0.58912 0.59296 0.60559 0.61322 Beta virt. eigenvalues -- 0.61878 0.62161 0.63216 0.64048 0.64672 Beta virt. eigenvalues -- 0.65137 0.65765 0.66950 0.67349 0.68136 Beta virt. eigenvalues -- 0.69078 0.70211 0.71084 0.71576 0.72692 Beta virt. eigenvalues -- 0.73829 0.74041 0.74505 0.75262 0.76947 Beta virt. eigenvalues -- 0.77022 0.78158 0.78716 0.78948 0.79446 Beta virt. eigenvalues -- 0.79944 0.80658 0.81902 0.82659 0.82885 Beta virt. eigenvalues -- 0.83526 0.83925 0.84405 0.84872 0.85861 Beta virt. eigenvalues -- 0.86230 0.87119 0.87481 0.88181 0.88865 Beta virt. eigenvalues -- 0.90079 0.90324 0.91295 0.91974 0.92268 Beta virt. eigenvalues -- 0.92809 0.93148 0.94075 0.94561 0.94792 Beta virt. eigenvalues -- 0.95380 0.96638 0.96834 0.97775 0.98529 Beta virt. eigenvalues -- 0.98838 0.99721 1.00364 1.00782 1.01557 Beta virt. eigenvalues -- 1.01840 1.02545 1.02931 1.04052 1.04455 Beta virt. eigenvalues -- 1.05269 1.06637 1.07048 1.07338 1.08179 Beta virt. eigenvalues -- 1.08878 1.09386 1.09961 1.10514 1.11227 Beta virt. eigenvalues -- 1.11954 1.12889 1.13808 1.14354 1.15015 Beta virt. eigenvalues -- 1.15604 1.16220 1.17253 1.17360 1.18455 Beta virt. eigenvalues -- 1.19990 1.20281 1.20909 1.21652 1.22437 Beta virt. eigenvalues -- 1.23139 1.23944 1.24763 1.25582 1.25851 Beta virt. eigenvalues -- 1.26639 1.27643 1.28773 1.29224 1.30188 Beta virt. eigenvalues -- 1.30366 1.30888 1.31886 1.32434 1.33119 Beta virt. eigenvalues -- 1.34530 1.35600 1.36523 1.36667 1.37967 Beta virt. eigenvalues -- 1.38191 1.39322 1.41185 1.41615 1.42267 Beta virt. eigenvalues -- 1.43139 1.43734 1.44791 1.45427 1.45995 Beta virt. eigenvalues -- 1.47002 1.48516 1.49054 1.49881 1.50545 Beta virt. eigenvalues -- 1.51416 1.51842 1.52774 1.53426 1.53566 Beta virt. eigenvalues -- 1.54784 1.55028 1.55408 1.56639 1.57009 Beta virt. eigenvalues -- 1.57692 1.58590 1.59518 1.60601 1.61798 Beta virt. eigenvalues -- 1.61845 1.62642 1.63109 1.63380 1.63652 Beta virt. eigenvalues -- 1.64966 1.65114 1.65724 1.66976 1.67990 Beta virt. eigenvalues -- 1.68332 1.69089 1.69713 1.71448 1.72313 Beta virt. eigenvalues -- 1.72509 1.73854 1.74755 1.75396 1.76054 Beta virt. eigenvalues -- 1.76596 1.77614 1.78416 1.78761 1.80268 Beta virt. eigenvalues -- 1.81171 1.82245 1.83036 1.84075 1.85344 Beta virt. eigenvalues -- 1.85408 1.86910 1.88198 1.88615 1.89364 Beta virt. eigenvalues -- 1.90075 1.90526 1.91433 1.93062 1.94406 Beta virt. eigenvalues -- 1.95351 1.95687 1.96641 1.97728 1.99214 Beta virt. eigenvalues -- 2.00831 2.02051 2.02486 2.03849 2.05680 Beta virt. eigenvalues -- 2.07293 2.08578 2.09039 2.09680 2.10074 Beta virt. eigenvalues -- 2.11246 2.12353 2.13382 2.14614 2.15071 Beta virt. eigenvalues -- 2.15988 2.16900 2.17959 2.19016 2.19864 Beta virt. eigenvalues -- 2.20869 2.22601 2.23225 2.25992 2.26270 Beta virt. eigenvalues -- 2.27805 2.29561 2.30616 2.31295 2.31873 Beta virt. eigenvalues -- 2.33532 2.35071 2.36588 2.38252 2.39689 Beta virt. eigenvalues -- 2.40392 2.41063 2.42818 2.43735 2.44013 Beta virt. eigenvalues -- 2.44885 2.48475 2.49485 2.50686 2.50782 Beta virt. eigenvalues -- 2.53093 2.54823 2.57095 2.59583 2.60563 Beta virt. eigenvalues -- 2.61338 2.62921 2.65112 2.66180 2.69068 Beta virt. eigenvalues -- 2.70728 2.71498 2.72725 2.74999 2.76903 Beta virt. eigenvalues -- 2.78675 2.79851 2.80552 2.82634 2.83441 Beta virt. eigenvalues -- 2.85528 2.86824 2.88785 2.90209 2.91405 Beta virt. eigenvalues -- 2.94152 2.95143 2.95268 2.98076 3.00337 Beta virt. eigenvalues -- 3.01311 3.02914 3.07984 3.10225 3.11092 Beta virt. eigenvalues -- 3.11236 3.15596 3.17610 3.18762 3.21200 Beta virt. eigenvalues -- 3.23618 3.24472 3.25285 3.25893 3.26889 Beta virt. eigenvalues -- 3.30168 3.30336 3.32904 3.33244 3.34627 Beta virt. eigenvalues -- 3.36321 3.38238 3.39401 3.40618 3.41430 Beta virt. eigenvalues -- 3.42974 3.44376 3.45266 3.46723 3.48198 Beta virt. eigenvalues -- 3.48549 3.50734 3.52071 3.52627 3.53845 Beta virt. eigenvalues -- 3.55979 3.57200 3.58120 3.59070 3.61076 Beta virt. eigenvalues -- 3.62588 3.63469 3.64888 3.66612 3.67669 Beta virt. eigenvalues -- 3.68440 3.70115 3.71711 3.72356 3.72728 Beta virt. eigenvalues -- 3.74232 3.75548 3.76310 3.77138 3.78214 Beta virt. eigenvalues -- 3.80372 3.81984 3.83520 3.85195 3.86610 Beta virt. eigenvalues -- 3.88917 3.90056 3.91725 3.94093 3.94236 Beta virt. eigenvalues -- 3.96307 3.97008 3.97842 3.99197 4.00113 Beta virt. eigenvalues -- 4.01211 4.03376 4.03688 4.05384 4.05972 Beta virt. eigenvalues -- 4.08692 4.10135 4.10418 4.12090 4.13201 Beta virt. eigenvalues -- 4.13872 4.15615 4.16528 4.17359 4.19356 Beta virt. eigenvalues -- 4.20840 4.22284 4.23194 4.24905 4.26007 Beta virt. eigenvalues -- 4.27627 4.28757 4.29787 4.31753 4.32191 Beta virt. eigenvalues -- 4.34351 4.36728 4.37472 4.38931 4.40071 Beta virt. eigenvalues -- 4.41078 4.43091 4.43770 4.45313 4.46765 Beta virt. eigenvalues -- 4.51170 4.52951 4.53033 4.55432 4.56208 Beta virt. eigenvalues -- 4.58130 4.58948 4.59387 4.60236 4.61428 Beta virt. eigenvalues -- 4.62962 4.63645 4.65035 4.66223 4.69608 Beta virt. eigenvalues -- 4.71896 4.73900 4.74631 4.75966 4.79496 Beta virt. eigenvalues -- 4.80514 4.81489 4.82875 4.85446 4.86556 Beta virt. eigenvalues -- 4.90188 4.90847 4.92151 4.95257 4.96311 Beta virt. eigenvalues -- 4.97852 4.99053 5.00364 5.03041 5.03796 Beta virt. eigenvalues -- 5.04709 5.06776 5.07632 5.08789 5.09184 Beta virt. eigenvalues -- 5.11311 5.12248 5.14609 5.15333 5.16136 Beta virt. eigenvalues -- 5.16643 5.20652 5.21543 5.23720 5.24893 Beta virt. eigenvalues -- 5.26230 5.28425 5.29968 5.30745 5.33549 Beta virt. eigenvalues -- 5.35979 5.37748 5.41462 5.43292 5.44022 Beta virt. eigenvalues -- 5.46599 5.49524 5.51743 5.54718 5.55718 Beta virt. eigenvalues -- 5.56943 5.63527 5.65658 5.66368 5.68887 Beta virt. eigenvalues -- 5.71723 5.76496 5.77818 5.83202 5.84780 Beta virt. eigenvalues -- 5.86468 5.89383 5.93690 5.95388 5.95596 Beta virt. eigenvalues -- 5.97902 6.03651 6.04040 6.07185 6.14179 Beta virt. eigenvalues -- 6.17965 6.22733 6.28191 6.29446 6.34058 Beta virt. eigenvalues -- 6.34100 6.39341 6.43458 6.46450 6.48335 Beta virt. eigenvalues -- 6.50118 6.50857 6.53663 6.56358 6.57533 Beta virt. eigenvalues -- 6.58740 6.61687 6.65105 6.68254 6.70617 Beta virt. eigenvalues -- 6.74531 6.75163 6.76318 6.80892 6.84005 Beta virt. eigenvalues -- 6.88561 6.90452 6.91462 6.93514 6.95851 Beta virt. eigenvalues -- 6.98986 7.02595 7.03456 7.08062 7.08611 Beta virt. eigenvalues -- 7.10201 7.13390 7.15382 7.17190 7.22012 Beta virt. eigenvalues -- 7.24131 7.30756 7.34575 7.38412 7.44353 Beta virt. eigenvalues -- 7.47413 7.53997 7.58467 7.62718 7.75240 Beta virt. eigenvalues -- 7.83743 7.86947 8.00508 8.06806 8.21628 Beta virt. eigenvalues -- 8.36533 8.46368 14.37745 15.03228 15.26112 Beta virt. eigenvalues -- 15.72362 17.26120 17.70659 18.28779 18.74900 Beta virt. eigenvalues -- 19.07417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.247321 0.397791 0.431866 0.393498 -0.339584 -0.127709 2 H 0.397791 0.342065 -0.005075 -0.003918 0.004197 -0.000386 3 H 0.431866 -0.005075 0.379124 -0.002270 -0.027959 -0.010579 4 H 0.393498 -0.003918 -0.002270 0.427222 -0.013574 -0.008043 5 C -0.339584 0.004197 -0.027959 -0.013574 5.897416 0.429558 6 H -0.127709 -0.000386 -0.010579 -0.008043 0.429558 0.570735 7 C 0.075409 -0.009184 -0.014860 -0.035818 -0.499500 -0.073058 8 H -0.047491 -0.001771 0.002094 -0.037941 -0.074204 0.000934 9 C -0.001646 0.004650 -0.000811 0.013263 0.118645 -0.010543 10 H 0.008604 0.000559 -0.000510 0.002155 -0.006861 -0.019097 11 H 0.004166 -0.000693 0.001047 -0.000191 -0.025477 -0.006182 12 C -0.001824 0.001012 -0.000564 0.001922 -0.002816 0.006370 13 H 0.000641 0.000253 -0.000104 0.000003 0.012032 0.000125 14 H -0.000377 0.000016 0.000033 -0.000170 -0.003498 0.000343 15 H 0.001687 0.000034 -0.000004 0.000381 -0.001523 0.000031 16 O 0.074019 -0.005622 0.013383 0.014250 -0.126640 -0.098453 17 O -0.015164 0.001224 -0.002076 -0.003292 -0.059810 -0.005085 18 H 0.000888 0.000105 0.000242 -0.000196 0.003573 -0.001285 19 O -0.006201 0.002848 0.004755 -0.008476 0.155502 0.014332 20 O -0.003750 -0.002530 -0.000302 -0.002212 -0.008525 -0.006662 7 8 9 10 11 12 1 C 0.075409 -0.047491 -0.001646 0.008604 0.004166 -0.001824 2 H -0.009184 -0.001771 0.004650 0.000559 -0.000693 0.001012 3 H -0.014860 0.002094 -0.000811 -0.000510 0.001047 -0.000564 4 H -0.035818 -0.037941 0.013263 0.002155 -0.000191 0.001922 5 C -0.499500 -0.074204 0.118645 -0.006861 -0.025477 -0.002816 6 H -0.073058 0.000934 -0.010543 -0.019097 -0.006182 0.006370 7 C 6.383416 0.453192 -0.408546 -0.220569 0.066068 -0.010062 8 H 0.453192 0.561135 -0.166970 -0.011993 -0.011465 -0.000822 9 C -0.408546 -0.166970 6.534715 0.430902 0.184446 -0.047058 10 H -0.220569 -0.011993 0.430902 0.613224 -0.049205 -0.069278 11 H 0.066068 -0.011465 0.184446 -0.049205 0.462876 -0.027198 12 C -0.010062 -0.000822 -0.047058 -0.069278 -0.027198 5.879754 13 H -0.018214 0.005810 0.016341 0.006251 -0.032784 0.330381 14 H 0.005891 0.002543 -0.032785 -0.027070 -0.000259 0.464953 15 H -0.018082 -0.009803 0.024601 0.000519 0.005362 0.371899 16 O 0.043048 0.031579 0.025091 0.024761 -0.029292 -0.006660 17 O 0.111731 -0.005235 -0.259285 -0.034807 0.054505 0.010346 18 H -0.050682 -0.000089 0.040606 0.006913 0.000419 0.005132 19 O -0.402136 -0.064796 0.091183 0.060322 -0.004972 -0.006926 20 O -0.051087 0.000155 -0.030176 -0.035460 0.009391 -0.000092 13 14 15 16 17 18 1 C 0.000641 -0.000377 0.001687 0.074019 -0.015164 0.000888 2 H 0.000253 0.000016 0.000034 -0.005622 0.001224 0.000105 3 H -0.000104 0.000033 -0.000004 0.013383 -0.002076 0.000242 4 H 0.000003 -0.000170 0.000381 0.014250 -0.003292 -0.000196 5 C 0.012032 -0.003498 -0.001523 -0.126640 -0.059810 0.003573 6 H 0.000125 0.000343 0.000031 -0.098453 -0.005085 -0.001285 7 C -0.018214 0.005891 -0.018082 0.043048 0.111731 -0.050682 8 H 0.005810 0.002543 -0.009803 0.031579 -0.005235 -0.000089 9 C 0.016341 -0.032785 0.024601 0.025091 -0.259285 0.040606 10 H 0.006251 -0.027070 0.000519 0.024761 -0.034807 0.006913 11 H -0.032784 -0.000259 0.005362 -0.029292 0.054505 0.000419 12 C 0.330381 0.464953 0.371899 -0.006660 0.010346 0.005132 13 H 0.381791 -0.009114 -0.008660 0.008646 0.003345 -0.000980 14 H -0.009114 0.395592 0.005595 0.000440 0.000077 0.001551 15 H -0.008660 0.005595 0.337754 -0.001331 0.000437 0.002012 16 O 0.008646 0.000440 -0.001331 8.756000 -0.253832 0.000098 17 O 0.003345 0.000077 0.000437 -0.253832 8.994108 -0.000443 18 H -0.000980 0.001551 0.002012 0.000098 -0.000443 0.610651 19 O 0.004469 -0.004510 0.000157 -0.004029 0.004427 0.025504 20 O -0.003954 0.003055 0.010613 -0.000292 -0.000942 0.190329 19 20 1 C -0.006201 -0.003750 2 H 0.002848 -0.002530 3 H 0.004755 -0.000302 4 H -0.008476 -0.002212 5 C 0.155502 -0.008525 6 H 0.014332 -0.006662 7 C -0.402136 -0.051087 8 H -0.064796 0.000155 9 C 0.091183 -0.030176 10 H 0.060322 -0.035460 11 H -0.004972 0.009391 12 C -0.006926 -0.000092 13 H 0.004469 -0.003954 14 H -0.004510 0.003055 15 H 0.000157 0.010613 16 O -0.004029 -0.000292 17 O 0.004427 -0.000942 18 H 0.025504 0.190329 19 O 8.875485 -0.186716 20 O -0.186716 8.444072 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009636 -0.000781 0.001582 -0.000518 -0.023325 0.002868 2 H -0.000781 -0.000156 0.000137 -0.000341 0.003162 -0.000707 3 H 0.001582 0.000137 -0.000576 0.000235 -0.003640 0.000769 4 H -0.000518 -0.000341 0.000235 0.000301 -0.004308 0.000619 5 C -0.023325 0.003162 -0.003640 -0.004308 0.140391 -0.030413 6 H 0.002868 -0.000707 0.000769 0.000619 -0.030413 0.011983 7 C 0.015987 -0.001482 0.000840 0.003821 -0.061020 0.030972 8 H -0.000813 0.000056 -0.000096 -0.000144 -0.001810 0.000404 9 C -0.010268 -0.000023 0.000012 -0.002063 0.052367 -0.024564 10 H -0.001837 -0.000066 0.000008 -0.000194 0.006896 -0.003670 11 H 0.000040 0.000122 -0.000245 -0.000112 -0.001437 -0.000655 12 C -0.000499 -0.000120 0.000082 0.000146 -0.001767 0.000427 13 H -0.000354 -0.000007 0.000012 -0.000110 0.001125 -0.000294 14 H 0.000133 0.000002 0.000006 0.000037 -0.000364 -0.000003 15 H -0.000041 -0.000014 0.000004 0.000009 -0.000037 0.000123 16 O 0.003128 -0.000328 0.001031 0.000048 -0.017590 -0.000322 17 O 0.007266 0.000038 -0.000037 0.001310 -0.021039 0.012252 18 H -0.000012 -0.000017 0.000005 -0.000003 -0.000065 -0.000014 19 O -0.000247 0.000358 -0.000155 -0.000142 0.001157 -0.002934 20 O 0.000136 0.000047 0.000015 -0.000045 0.000070 0.000122 7 8 9 10 11 12 1 C 0.015987 -0.000813 -0.010268 -0.001837 0.000040 -0.000499 2 H -0.001482 0.000056 -0.000023 -0.000066 0.000122 -0.000120 3 H 0.000840 -0.000096 0.000012 0.000008 -0.000245 0.000082 4 H 0.003821 -0.000144 -0.002063 -0.000194 -0.000112 0.000146 5 C -0.061020 -0.001810 0.052367 0.006896 -0.001437 -0.001767 6 H 0.030972 0.000404 -0.024564 -0.003670 -0.000655 0.000427 7 C 0.080263 -0.000226 -0.109452 -0.028062 0.003098 0.010610 8 H -0.000226 0.007159 0.003160 -0.001089 0.000876 -0.000619 9 C -0.109452 0.003160 0.764819 0.060352 -0.012503 -0.020120 10 H -0.028062 -0.001089 0.060352 -0.018637 -0.001175 0.002530 11 H 0.003098 0.000876 -0.012503 -0.001175 -0.093484 0.001485 12 C 0.010610 -0.000619 -0.020120 0.002530 0.001485 -0.000086 13 H -0.002259 0.000176 0.008700 0.000729 0.001003 -0.001187 14 H 0.001245 -0.000097 -0.006981 -0.003081 0.002855 0.001624 15 H 0.002624 0.000120 -0.007767 0.001030 -0.001023 0.011662 16 O -0.012727 0.000814 0.037542 0.002389 0.001497 -0.004390 17 O 0.054925 0.000419 -0.151866 -0.016078 -0.027911 0.004717 18 H -0.000447 -0.000007 -0.001078 -0.000061 -0.000074 0.000203 19 O -0.018238 0.002069 0.003185 0.007092 -0.002222 -0.000083 20 O 0.002912 -0.000952 -0.000252 -0.000611 0.000246 0.000208 13 14 15 16 17 18 1 C -0.000354 0.000133 -0.000041 0.003128 0.007266 -0.000012 2 H -0.000007 0.000002 -0.000014 -0.000328 0.000038 -0.000017 3 H 0.000012 0.000006 0.000004 0.001031 -0.000037 0.000005 4 H -0.000110 0.000037 0.000009 0.000048 0.001310 -0.000003 5 C 0.001125 -0.000364 -0.000037 -0.017590 -0.021039 -0.000065 6 H -0.000294 -0.000003 0.000123 -0.000322 0.012252 -0.000014 7 C -0.002259 0.001245 0.002624 -0.012727 0.054925 -0.000447 8 H 0.000176 -0.000097 0.000120 0.000814 0.000419 -0.000007 9 C 0.008700 -0.006981 -0.007767 0.037542 -0.151866 -0.001078 10 H 0.000729 -0.003081 0.001030 0.002389 -0.016078 -0.000061 11 H 0.001003 0.002855 -0.001023 0.001497 -0.027911 -0.000074 12 C -0.001187 0.001624 0.011662 -0.004390 0.004717 0.000203 13 H 0.001118 0.000448 0.001613 0.000021 -0.002466 -0.000004 14 H 0.000448 0.004726 -0.000890 -0.000871 0.002873 0.000001 15 H 0.001613 -0.000890 0.011644 -0.000323 0.001053 0.000021 16 O 0.000021 -0.000871 -0.000323 0.093918 -0.042078 0.000000 17 O -0.002466 0.002873 0.001053 -0.042078 0.580537 0.000032 18 H -0.000004 0.000001 0.000021 0.000000 0.000032 -0.000358 19 O 0.000370 -0.000159 -0.000196 0.001379 -0.002982 0.000467 20 O 0.000000 0.000034 -0.000053 -0.000074 0.000081 0.000750 19 20 1 C -0.000247 0.000136 2 H 0.000358 0.000047 3 H -0.000155 0.000015 4 H -0.000142 -0.000045 5 C 0.001157 0.000070 6 H -0.002934 0.000122 7 C -0.018238 0.002912 8 H 0.002069 -0.000952 9 C 0.003185 -0.000252 10 H 0.007092 -0.000611 11 H -0.002222 0.000246 12 C -0.000083 0.000208 13 H 0.000370 0.000000 14 H -0.000159 0.000034 15 H -0.000196 -0.000053 16 O 0.001379 -0.000074 17 O -0.002982 0.000081 18 H 0.000467 0.000750 19 O 0.033128 -0.000742 20 O -0.000742 0.000355 Mulliken charges and spin densities: 1 2 1 C -1.092144 0.002081 2 H 0.274426 -0.000118 3 H 0.232568 -0.000011 4 H 0.263408 -0.001454 5 C 0.569049 0.038351 6 H 0.344656 -0.003037 7 C 0.673042 -0.026616 8 H 0.375138 0.009402 9 C -0.526620 0.583201 10 H 0.320639 0.006467 11 H 0.399439 -0.129619 12 C -0.898468 0.004823 13 H 0.303721 0.008635 14 H 0.197695 0.001536 15 H 0.278324 0.019558 16 O -0.465166 0.063063 17 O -0.540227 0.401046 18 H 0.165654 -0.000659 19 O -0.550222 0.021104 20 O -0.324914 0.002248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.321741 0.000499 5 C 0.913705 0.035314 7 C 1.048180 -0.017215 9 C -0.205981 0.589668 12 C -0.118728 0.034551 16 O -0.465166 0.063063 17 O -0.140788 0.271427 19 O -0.550222 0.021104 20 O -0.159260 0.001589 Electronic spatial extent (au): = 1328.8399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3744 Y= -0.0299 Z= -0.1258 Tot= 2.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4885 YY= -55.7257 ZZ= -53.4005 XY= -8.2818 XZ= 4.2715 YZ= 0.5572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2836 YY= -0.5208 ZZ= 1.8044 XY= -8.2818 XZ= 4.2715 YZ= 0.5572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6124 YYY= 1.3661 ZZZ= -3.8842 XYY= 0.9039 XXY= -6.8801 XXZ= -13.1983 XZZ= -5.9829 YZZ= -1.9765 YYZ= 0.2087 XYZ= 0.3206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.7405 YYYY= -672.1859 ZZZZ= -175.7169 XXXY= 1.8983 XXXZ= 42.5372 YYYX= 1.9366 YYYZ= -2.5784 ZZZX= 9.4577 ZZZY= 0.1983 XXYY= -260.0911 XXZZ= -151.9812 YYZZ= -144.1046 XXYZ= 12.0819 YYXZ= 4.3380 ZZXY= 6.8798 N-N= 5.106150612804D+02 E-N=-2.188168333355D+03 KE= 4.949859785654D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00088 -0.98826 -0.35264 -0.32965 2 H(1) -0.00013 -0.58111 -0.20736 -0.19384 3 H(1) 0.00025 1.10279 0.39350 0.36785 4 H(1) -0.00005 -0.24502 -0.08743 -0.08173 5 C(13) -0.00035 -0.39512 -0.14099 -0.13180 6 H(1) 0.00162 7.24094 2.58375 2.41532 7 C(13) 0.01043 11.72945 4.18536 3.91252 8 H(1) 0.00388 17.35082 6.19120 5.78761 9 C(13) 0.06975 78.41440 27.98021 26.15623 10 H(1) -0.00494 -22.05927 -7.87130 -7.35818 11 H(1) -0.02316 -103.50265 -36.93232 -34.52477 12 C(13) -0.00619 -6.95582 -2.48201 -2.32021 13 H(1) 0.00447 19.99932 7.13625 6.67105 14 H(1) 0.00153 6.84199 2.44139 2.28224 15 H(1) 0.01758 78.56578 28.03422 26.20672 16 O(17) 0.02362 -14.31986 -5.10968 -4.77659 17 O(17) 0.03595 -21.79254 -7.77612 -7.26921 18 H(1) 0.00001 0.06454 0.02303 0.02153 19 O(17) 0.02319 -14.06020 -5.01703 -4.68998 20 O(17) -0.00130 0.78864 0.28141 0.26306 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001610 0.002774 -0.001165 2 Atom -0.001626 0.003513 -0.001887 3 Atom -0.001030 0.003001 -0.001971 4 Atom -0.001506 0.001386 0.000120 5 Atom 0.045465 -0.014272 -0.031193 6 Atom -0.003502 0.006072 -0.002570 7 Atom -0.000208 -0.001073 0.001282 8 Atom -0.003708 0.002070 0.001638 9 Atom 0.496293 -0.225627 -0.270665 10 Atom 0.008587 -0.038091 0.029504 11 Atom 0.206790 -0.106133 -0.100657 12 Atom 0.012872 -0.011862 -0.001009 13 Atom -0.005723 -0.004725 0.010448 14 Atom -0.002445 0.008057 -0.005611 15 Atom 0.003222 -0.003076 -0.000147 16 Atom 0.262616 -0.107925 -0.154691 17 Atom 1.649664 -0.906105 -0.743558 18 Atom 0.002692 0.000059 -0.002751 19 Atom -0.042965 0.101650 -0.058685 20 Atom 0.011673 -0.003823 -0.007850 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001607 0.001468 -0.003325 2 Atom -0.000395 -0.000030 -0.001569 3 Atom -0.002111 0.000530 -0.001329 4 Atom -0.001109 0.000727 -0.003386 5 Atom -0.005251 -0.010213 -0.003134 6 Atom -0.000706 -0.000172 0.005540 7 Atom 0.000144 -0.015192 -0.006601 8 Atom 0.001730 -0.001178 -0.008293 9 Atom 0.311706 -0.240146 -0.092280 10 Atom 0.009000 0.024503 -0.010665 11 Atom 0.019427 -0.062511 -0.011366 12 Atom -0.007942 -0.019600 0.009956 13 Atom 0.000175 -0.000025 0.006983 14 Atom -0.006228 -0.002550 0.004978 15 Atom -0.000276 -0.007417 0.003033 16 Atom -0.189592 -0.184214 0.108586 17 Atom -0.293079 -0.683134 0.073501 18 Atom 0.004090 0.001556 0.000808 19 Atom 0.018122 0.007987 0.033553 20 Atom 0.007394 0.000337 -0.001761 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.439 -0.157 -0.146 -0.3996 0.3580 0.8439 1 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 0.8683 0.4429 0.2233 Bcc 0.0053 0.714 0.255 0.238 -0.2938 0.8220 -0.4879 Baa -0.0023 -1.246 -0.445 -0.416 0.1881 0.2664 0.9453 2 H(1) Bbb -0.0016 -0.868 -0.310 -0.289 0.9799 0.0146 -0.1991 Bcc 0.0040 2.113 0.754 0.705 -0.0668 0.9638 -0.2583 Baa -0.0023 -1.229 -0.439 -0.410 -0.0019 0.2423 0.9702 3 H(1) Bbb -0.0019 -1.030 -0.367 -0.343 0.9241 0.3711 -0.0909 Bcc 0.0042 2.259 0.806 0.754 -0.3821 0.8964 -0.2246 Baa -0.0027 -1.449 -0.517 -0.483 0.1539 0.6535 0.7411 4 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.9645 0.0636 -0.2565 Bcc 0.0045 2.395 0.854 0.799 -0.2148 0.7542 -0.6205 Baa -0.0333 -4.468 -1.594 -1.490 0.1390 0.1982 0.9703 5 C(13) Bbb -0.0139 -1.863 -0.665 -0.621 0.0509 0.9770 -0.2069 Bcc 0.0472 6.331 2.259 2.112 0.9890 -0.0781 -0.1258 Baa -0.0053 -2.822 -1.007 -0.941 -0.0881 -0.4410 0.8932 6 H(1) Bbb -0.0035 -1.883 -0.672 -0.628 0.9944 0.0128 0.1044 Bcc 0.0088 4.705 1.679 1.569 -0.0575 0.8974 0.4375 Baa -0.0161 -2.155 -0.769 -0.719 0.6591 0.2978 0.6906 7 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 -0.4002 0.9164 -0.0132 Bcc 0.0171 2.295 0.819 0.766 -0.6368 -0.2676 0.7231 Baa -0.0065 -3.465 -1.236 -1.156 -0.1422 0.7033 0.6966 8 H(1) Bbb -0.0040 -2.111 -0.753 -0.704 0.9793 -0.0025 0.2025 Bcc 0.0104 5.576 1.989 1.860 0.1442 0.7109 -0.6883 Baa -0.3436 -46.111 -16.454 -15.381 -0.1287 0.7992 0.5871 9 C(13) Bbb -0.3381 -45.371 -16.190 -15.134 0.4064 -0.4975 0.7663 Bcc 0.6817 91.483 32.643 30.515 0.9046 0.3373 -0.2608 Baa -0.0433 -23.096 -8.241 -7.704 -0.2700 0.9355 0.2280 10 H(1) Bbb -0.0026 -1.383 -0.494 -0.461 0.7970 0.3500 -0.4922 Bcc 0.0459 24.479 8.735 8.165 0.5402 -0.0488 0.8401 Baa -0.1181 -63.002 -22.481 -21.015 0.1217 0.5731 0.8104 11 H(1) Bbb -0.1023 -54.592 -19.480 -18.210 -0.1632 0.8169 -0.5532 Bcc 0.2204 117.593 41.960 39.225 0.9791 0.0650 -0.1929 Baa -0.0186 -2.491 -0.889 -0.831 -0.2356 0.7087 -0.6650 12 C(13) Bbb -0.0117 -1.574 -0.562 -0.525 0.5917 0.6474 0.4804 Bcc 0.0303 4.066 1.451 1.356 0.7710 -0.2803 -0.5718 Baa -0.0075 -3.984 -1.421 -1.329 -0.0984 0.9272 -0.3615 13 H(1) Bbb -0.0057 -3.045 -1.086 -1.016 0.9951 0.0909 -0.0378 Bcc 0.0132 7.028 2.508 2.344 0.0021 0.3635 0.9316 Baa -0.0073 -3.917 -1.398 -1.307 0.2146 -0.2208 0.9514 14 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.8882 0.4493 -0.0961 Bcc 0.0127 6.755 2.411 2.253 -0.4062 0.8657 0.2925 Baa -0.0073 -3.891 -1.388 -1.298 0.4953 -0.4857 0.7203 15 H(1) Bbb -0.0022 -1.181 -0.421 -0.394 0.4295 0.8576 0.2829 Bcc 0.0095 5.072 1.810 1.692 0.7551 -0.1693 -0.6334 Baa -0.2453 17.750 6.334 5.921 0.1189 -0.5095 0.8522 16 O(17) Bbb -0.1754 12.689 4.528 4.232 0.4994 0.7725 0.3922 Bcc 0.4207 -30.439 -10.861 -10.153 0.8582 -0.3789 -0.3463 Baa -0.9402 68.029 24.274 22.692 0.1675 0.9604 0.2229 17 O(17) Bbb -0.9237 66.840 23.850 22.296 0.2205 -0.2568 0.9410 Bcc 1.8639 -134.869 -48.125 -44.988 0.9609 -0.1084 -0.2548 Baa -0.0033 -1.750 -0.624 -0.584 -0.4688 0.3815 0.7967 18 H(1) Bbb -0.0027 -1.459 -0.521 -0.487 -0.3825 0.7253 -0.5724 Bcc 0.0060 3.209 1.145 1.070 0.7962 0.5730 0.1941 Baa -0.0663 4.796 1.711 1.600 -0.1973 -0.1716 0.9652 19 O(17) Bbb -0.0445 3.223 1.150 1.075 0.9724 -0.1596 0.1704 Bcc 0.1108 -8.019 -2.861 -2.675 0.1249 0.9722 0.1983 Baa -0.0092 0.663 0.237 0.221 -0.2107 0.5570 0.8033 20 O(17) Bbb -0.0055 0.397 0.142 0.132 -0.3081 0.7420 -0.5954 Bcc 0.0146 -1.059 -0.378 -0.353 0.9277 0.3730 -0.0153 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.5986755226,-1.8080388124,0.6496292067\H,0.9532155194,- 2.66795502,0.4805577415\H,2.6167449066,-2.0700089002,0.368615753\H,1.5 802283504,-1.5607814115,1.7111512286\C,1.1061911226,-0.6398787273,-0.1 72136724\H,1.2092436504,-0.833185275,-1.2431447134\C,-0.380927286,-0.2 909165924,0.1152778535\H,-0.5586349968,-0.427225417,1.1865477805\C,-0. 7507279153,1.1142836162,-0.2932722933\H,-1.2797237575,1.1523089257,-1. 2437334222\H,0.4576566951,1.5716202424,-0.6399248008\C,-1.264428837,2. 0371071301,0.7739115725\H,-0.5695003615,2.085503685,1.6132664567\H,-1. 4136780078,3.0463441855,0.3943401104\H,-2.2216640082,1.6716606182,1.15 89748463\O,1.8912333971,0.4845574358,0.1669973757\O,1.6341653092,1.484 8248026,-0.7586759945\H,-2.9014836313,-0.9223383305,-0.9646150343\O,-1 .1023968144,-1.2844125418,-0.5974987733\O,-2.4595918576,-1.2268786132, -0.1658151698\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8187432\S2=0 .758374\S2-1=0.\S2A=0.75004\RMSD=5.112e-09\RMSF=1.680e-06\Dipole=-0.93 03622,-0.0675181,-0.0717093\Quadrupole=-0.3540937,-1.1407197,1.4948134 ,-6.1877547,3.0477391,0.4382988\PG=C01 [X(C5H11O4)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 4 days 19 hours 42 minutes 17.1 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 16:00:28 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.5986755226,-1.8080388124,0.6496292067 H,0,0.9532155194,-2.66795502,0.4805577415 H,0,2.6167449066,-2.0700089002,0.368615753 H,0,1.5802283504,-1.5607814115,1.7111512286 C,0,1.1061911226,-0.6398787273,-0.172136724 H,0,1.2092436504,-0.833185275,-1.2431447134 C,0,-0.380927286,-0.2909165924,0.1152778535 H,0,-0.5586349968,-0.427225417,1.1865477805 C,0,-0.7507279153,1.1142836162,-0.2932722933 H,0,-1.2797237575,1.1523089257,-1.2437334222 H,0,0.4576566951,1.5716202424,-0.6399248008 C,0,-1.264428837,2.0371071301,0.7739115725 H,0,-0.5695003615,2.085503685,1.6132664567 H,0,-1.4136780078,3.0463441855,0.3943401104 H,0,-2.2216640082,1.6716606182,1.1589748463 O,0,1.8912333971,0.4845574358,0.1669973757 O,0,1.6341653092,1.4848248026,-0.7586759945 H,0,-2.9014836313,-0.9223383305,-0.9646150343 O,0,-1.1023968144,-1.2844125418,-0.5974987733 O,0,-2.4595918576,-1.2268786132,-0.1658151698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5108 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0932 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5543 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4127 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5094 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4197 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5015 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1857 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3869 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9623 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4254 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.936 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6891 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4559 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7791 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5282 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4127 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4351 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.6377 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.6812 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.1229 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8783 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.9745 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9624 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.1644 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 103.666 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9447 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.7693 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.0219 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.8279 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.6217 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 115.6528 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.8691 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6485 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.1232 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.3331 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.5335 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.1984 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.1095 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 99.7803 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.6726 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.4556 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -65.9481 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 55.7735 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 174.7121 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 54.037 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 175.7586 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -65.3029 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.4434 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -63.835 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 55.1036 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 37.7184 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 159.6393 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -77.5542 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 161.2992 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -76.78 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 46.0266 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -81.0489 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 40.8719 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 163.6785 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.2928 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.3368 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.8276 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 100.7988 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -120.5771 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -138.3974 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 0.2268 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -16.6547 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) 121.9694 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 167.6347 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 52.937 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -69.4646 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 53.863 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 174.7596 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -65.0229 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -168.6562 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -47.7596 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 72.4579 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 56.137 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 113.2311 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598676 -1.808039 0.649629 2 1 0 0.953216 -2.667955 0.480558 3 1 0 2.616745 -2.070009 0.368616 4 1 0 1.580228 -1.560781 1.711151 5 6 0 1.106191 -0.639879 -0.172137 6 1 0 1.209244 -0.833185 -1.243145 7 6 0 -0.380927 -0.290917 0.115278 8 1 0 -0.558635 -0.427225 1.186548 9 6 0 -0.750728 1.114284 -0.293272 10 1 0 -1.279724 1.152309 -1.243733 11 1 0 0.457657 1.571620 -0.639925 12 6 0 -1.264429 2.037107 0.773912 13 1 0 -0.569500 2.085504 1.613266 14 1 0 -1.413678 3.046344 0.394340 15 1 0 -2.221664 1.671661 1.158975 16 8 0 1.891233 0.484557 0.166997 17 8 0 1.634165 1.484825 -0.758676 18 1 0 -2.901484 -0.922338 -0.964615 19 8 0 -1.102397 -1.284413 -0.597499 20 8 0 -2.459592 -1.226879 -0.165815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088421 0.000000 3 H 1.088146 1.771271 0.000000 4 H 1.090094 1.770124 1.770898 0.000000 5 C 1.510774 2.136002 2.149293 2.149313 0.000000 6 H 2.164391 2.530431 2.471551 3.065109 1.093181 7 C 2.550690 2.750214 3.495052 2.829399 1.554317 8 H 2.617043 2.793740 3.667532 2.476872 2.159373 9 C 3.866359 4.219901 4.681633 4.075174 2.557324 10 H 4.542429 4.749065 5.307115 4.926614 3.170622 11 H 3.793016 4.413055 4.352043 4.074269 2.351627 12 C 4.795619 5.209761 5.665349 4.681377 3.698797 13 H 4.559524 5.118307 5.382341 4.233947 3.663784 14 H 5.718783 6.185696 6.513220 5.650051 4.500986 15 H 5.192565 5.419629 6.167249 5.020754 4.264938 16 O 2.361042 3.304018 2.663236 2.581578 1.412678 17 O 3.581555 4.386909 3.856565 3.921565 2.266528 18 H 4.862271 4.471511 5.791848 5.258619 4.095029 19 O 3.020812 2.702210 3.922060 3.550031 2.339705 20 O 4.179980 3.760552 5.173556 4.467062 3.613782 6 7 8 9 10 6 H 0.000000 7 C 2.160558 0.000000 8 H 3.032096 1.094431 0.000000 9 C 2.921709 1.509388 2.145464 0.000000 10 H 3.183889 2.176614 2.986832 1.088420 0.000000 11 H 2.590723 2.177751 2.892099 1.337729 1.886504 12 C 4.292569 2.575668 2.596411 1.501457 2.203178 13 H 4.454409 2.815476 2.548728 2.147324 3.088320 14 H 4.961030 3.504534 3.663929 2.155266 2.507708 15 H 4.880119 2.886057 2.678012 2.140875 2.632486 16 O 2.046963 2.401406 2.805831 2.754698 3.534264 17 O 2.405918 2.824474 3.499744 2.457970 2.972641 18 H 4.121117 2.813906 3.218941 3.037150 2.648051 19 O 2.442160 1.419719 2.052625 2.443352 2.527187 20 O 3.843955 2.296929 2.466165 2.901293 2.866100 11 12 13 14 15 11 H 0.000000 12 C 2.276223 0.000000 13 H 2.529031 1.090772 0.000000 14 H 2.597385 1.088535 1.766814 0.000000 15 H 3.228747 1.094589 1.762751 1.768407 0.000000 16 O 1.971794 3.568888 3.272604 4.187705 4.394219 17 O 1.185668 3.325010 3.292881 3.613466 4.310419 18 H 4.196317 3.802728 4.596818 4.450929 3.420617 19 O 3.254611 3.597154 4.065439 4.453773 3.616120 20 O 4.070223 3.600709 4.208260 4.434878 3.195811 16 17 18 19 20 16 O 0.000000 17 O 1.386899 0.000000 18 H 5.121527 5.138965 0.000000 19 O 3.560271 3.896592 1.871520 0.000000 20 O 4.687159 4.946076 0.962338 1.425356 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510768 -1.885275 0.650670 2 1 0 0.810870 -2.705936 0.504663 3 1 0 2.504271 -2.210514 0.348621 4 1 0 1.532392 -1.628911 1.709969 5 6 0 1.070203 -0.696071 -0.170386 6 1 0 1.136031 -0.903772 -1.241634 7 6 0 -0.385976 -0.255608 0.148110 8 1 0 -0.546147 -0.372396 1.224439 9 6 0 -0.680052 1.166073 -0.264924 10 1 0 -1.228161 1.228425 -1.203192 11 1 0 0.545131 1.546781 -0.643743 12 6 0 -1.111826 2.126718 0.805172 13 1 0 -0.395559 2.139716 1.627716 14 1 0 -1.208973 3.140076 0.419713 15 1 0 -2.079943 1.822859 1.215712 16 8 0 1.929349 0.381538 0.139916 17 8 0 1.711134 1.388110 -0.788893 18 1 0 -2.964852 -0.742146 -0.867147 19 8 0 -1.182646 -1.209336 -0.538419 20 8 0 -2.523307 -1.066462 -0.075976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8577292 1.3750939 0.9115988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6268092904 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6150612804 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-1ts43.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 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818743206 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.99009927D+02 **** Warning!!: The largest beta MO coefficient is 0.10447442D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.92D+01 3.31D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D+01 4.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.38D-01 1.54D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-02 1.49D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.71D-04 1.59D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.36D-06 1.49D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.99D-08 1.56D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.10D-10 1.25D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.01D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.09D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32922 -19.32654 -19.32392 -19.31234 -10.35768 Alpha occ. eigenvalues -- -10.35693 -10.31722 -10.29265 -10.28662 -1.25625 Alpha occ. eigenvalues -- -1.25084 -1.04010 -0.99936 -0.90885 -0.85348 Alpha occ. eigenvalues -- -0.79464 -0.71737 -0.70448 -0.65945 -0.62247 Alpha occ. eigenvalues -- -0.59483 -0.58014 -0.56711 -0.53872 -0.52741 Alpha occ. eigenvalues -- -0.51489 -0.50831 -0.49100 -0.48424 -0.46679 Alpha occ. eigenvalues -- -0.45386 -0.44009 -0.41932 -0.40796 -0.37330 Alpha occ. eigenvalues -- -0.35787 -0.30887 Alpha virt. eigenvalues -- 0.02570 0.03611 0.03670 0.04163 0.05245 Alpha virt. eigenvalues -- 0.05658 0.05831 0.06199 0.06730 0.07712 Alpha virt. eigenvalues -- 0.08153 0.09081 0.10263 0.10668 0.11166 Alpha virt. eigenvalues -- 0.11512 0.11637 0.11924 0.12679 0.13327 Alpha virt. eigenvalues -- 0.13648 0.13867 0.14346 0.14509 0.15065 Alpha virt. eigenvalues -- 0.15152 0.15837 0.16128 0.17037 0.17551 Alpha virt. eigenvalues -- 0.18344 0.19141 0.19405 0.20134 0.20370 Alpha virt. eigenvalues -- 0.21211 0.21992 0.22284 0.22774 0.23100 Alpha virt. eigenvalues -- 0.23932 0.24562 0.24638 0.25009 0.25218 Alpha virt. eigenvalues -- 0.25982 0.26502 0.26938 0.27307 0.27782 Alpha virt. eigenvalues -- 0.28231 0.28796 0.29090 0.30243 0.31246 Alpha virt. eigenvalues -- 0.31646 0.31747 0.32029 0.32676 0.32756 Alpha virt. eigenvalues -- 0.33797 0.34359 0.34900 0.35394 0.35706 Alpha virt. eigenvalues -- 0.36605 0.36805 0.37446 0.37966 0.38184 Alpha virt. eigenvalues -- 0.38411 0.39008 0.40142 0.40454 0.40762 Alpha virt. eigenvalues -- 0.41181 0.41358 0.41793 0.42087 0.42864 Alpha virt. eigenvalues -- 0.43041 0.43755 0.43883 0.44336 0.44650 Alpha virt. eigenvalues -- 0.44966 0.45514 0.45709 0.46499 0.47308 Alpha virt. eigenvalues -- 0.47564 0.48204 0.48616 0.49699 0.50256 Alpha virt. eigenvalues -- 0.50876 0.52130 0.52333 0.52382 0.53012 Alpha virt. eigenvalues -- 0.53368 0.53813 0.54355 0.54436 0.55193 Alpha virt. eigenvalues -- 0.56131 0.56760 0.57327 0.57942 0.58701 Alpha virt. eigenvalues -- 0.58857 0.59169 0.60381 0.61225 0.61674 Alpha virt. eigenvalues -- 0.62104 0.63007 0.63941 0.64571 0.65096 Alpha virt. eigenvalues -- 0.65717 0.66886 0.67205 0.68063 0.68983 Alpha virt. eigenvalues -- 0.70169 0.70869 0.71511 0.72656 0.73771 Alpha virt. eigenvalues -- 0.73933 0.74367 0.75223 0.76882 0.76954 Alpha virt. eigenvalues -- 0.78080 0.78639 0.78835 0.79228 0.79900 Alpha virt. eigenvalues -- 0.80476 0.81754 0.82584 0.82781 0.83460 Alpha virt. eigenvalues -- 0.83813 0.84300 0.84769 0.85771 0.86134 Alpha virt. eigenvalues -- 0.87065 0.87382 0.88130 0.88781 0.90003 Alpha virt. eigenvalues -- 0.90227 0.91254 0.91851 0.92194 0.92616 Alpha virt. eigenvalues -- 0.93010 0.93997 0.94496 0.94628 0.95344 Alpha virt. eigenvalues -- 0.96556 0.96609 0.97671 0.98475 0.98752 Alpha virt. eigenvalues -- 0.99633 1.00295 1.00717 1.01494 1.01732 Alpha virt. eigenvalues -- 1.02363 1.02876 1.03790 1.04331 1.05223 Alpha virt. eigenvalues -- 1.06506 1.06931 1.07201 1.08031 1.08799 Alpha virt. eigenvalues -- 1.09311 1.09895 1.10465 1.11099 1.11896 Alpha virt. eigenvalues -- 1.12878 1.13691 1.14316 1.14940 1.15492 Alpha virt. eigenvalues -- 1.16186 1.17179 1.17203 1.18368 1.19926 Alpha virt. eigenvalues -- 1.20134 1.20825 1.21611 1.22362 1.22960 Alpha virt. eigenvalues -- 1.23890 1.24666 1.25539 1.25759 1.26574 Alpha virt. eigenvalues -- 1.27600 1.28656 1.29160 1.30130 1.30321 Alpha virt. eigenvalues -- 1.30744 1.31823 1.32404 1.33067 1.34477 Alpha virt. eigenvalues -- 1.35497 1.36397 1.36540 1.37937 1.38093 Alpha virt. eigenvalues -- 1.39205 1.41130 1.41512 1.42189 1.43040 Alpha virt. eigenvalues -- 1.43651 1.44691 1.45373 1.45855 1.46898 Alpha virt. eigenvalues -- 1.48364 1.48948 1.49722 1.50397 1.51325 Alpha virt. eigenvalues -- 1.51707 1.52694 1.53322 1.53454 1.54733 Alpha virt. eigenvalues -- 1.54862 1.55359 1.56461 1.56937 1.57558 Alpha virt. eigenvalues -- 1.58424 1.59451 1.60530 1.61699 1.61786 Alpha virt. eigenvalues -- 1.62458 1.63021 1.63254 1.63496 1.64802 Alpha virt. eigenvalues -- 1.65065 1.65528 1.66755 1.67789 1.68169 Alpha virt. eigenvalues -- 1.68879 1.69507 1.71329 1.72096 1.72295 Alpha virt. eigenvalues -- 1.73786 1.74544 1.75290 1.75955 1.76349 Alpha virt. eigenvalues -- 1.77461 1.78129 1.78589 1.80158 1.81033 Alpha virt. eigenvalues -- 1.82000 1.82950 1.83828 1.85205 1.85254 Alpha virt. eigenvalues -- 1.86750 1.88013 1.88499 1.89151 1.89992 Alpha virt. eigenvalues -- 1.90296 1.91342 1.92881 1.94194 1.95167 Alpha virt. eigenvalues -- 1.95542 1.96517 1.97611 1.99055 2.00539 Alpha virt. eigenvalues -- 2.01912 2.02254 2.03487 2.05555 2.07209 Alpha virt. eigenvalues -- 2.08444 2.08778 2.09557 2.09830 2.11123 Alpha virt. eigenvalues -- 2.12228 2.13275 2.14371 2.14940 2.15683 Alpha virt. eigenvalues -- 2.16651 2.17748 2.18834 2.19706 2.20720 Alpha virt. eigenvalues -- 2.22395 2.23064 2.25764 2.26125 2.27438 Alpha virt. eigenvalues -- 2.29242 2.30414 2.30947 2.31769 2.33241 Alpha virt. eigenvalues -- 2.34816 2.36363 2.37933 2.39400 2.40090 Alpha virt. eigenvalues -- 2.40922 2.42643 2.43606 2.43797 2.44761 Alpha virt. eigenvalues -- 2.47999 2.49345 2.50223 2.50497 2.52855 Alpha virt. eigenvalues -- 2.54661 2.56617 2.59180 2.60390 2.61064 Alpha virt. eigenvalues -- 2.62610 2.64795 2.66032 2.68813 2.70565 Alpha virt. eigenvalues -- 2.71314 2.72495 2.74740 2.76707 2.78440 Alpha virt. eigenvalues -- 2.79393 2.80401 2.82500 2.83134 2.85376 Alpha virt. eigenvalues -- 2.86556 2.88454 2.89875 2.91024 2.93878 Alpha virt. eigenvalues -- 2.94754 2.95048 2.97711 3.00137 3.01112 Alpha virt. eigenvalues -- 3.02372 3.07747 3.10077 3.10793 3.11066 Alpha virt. eigenvalues -- 3.15387 3.17463 3.18402 3.21041 3.23377 Alpha virt. eigenvalues -- 3.24325 3.24992 3.25524 3.26644 3.29931 Alpha virt. eigenvalues -- 3.30062 3.32625 3.32916 3.34413 3.35862 Alpha virt. eigenvalues -- 3.37994 3.38954 3.40411 3.41091 3.42737 Alpha virt. eigenvalues -- 3.44050 3.44928 3.46522 3.47881 3.48400 Alpha virt. eigenvalues -- 3.50461 3.51870 3.52312 3.53476 3.55756 Alpha virt. eigenvalues -- 3.56995 3.57924 3.58840 3.60561 3.62150 Alpha virt. eigenvalues -- 3.63075 3.64612 3.66214 3.67485 3.68029 Alpha virt. eigenvalues -- 3.69679 3.71538 3.72085 3.72488 3.74070 Alpha virt. eigenvalues -- 3.75297 3.76076 3.76631 3.77853 3.80188 Alpha virt. eigenvalues -- 3.81635 3.83376 3.84823 3.86101 3.88754 Alpha virt. eigenvalues -- 3.89657 3.91438 3.93493 3.94068 3.96042 Alpha virt. eigenvalues -- 3.96623 3.97531 3.99014 3.99968 4.01042 Alpha virt. eigenvalues -- 4.02698 4.03184 4.05159 4.05800 4.08514 Alpha virt. eigenvalues -- 4.09838 4.10238 4.11759 4.13022 4.13683 Alpha virt. eigenvalues -- 4.15345 4.16237 4.17191 4.18846 4.20568 Alpha virt. eigenvalues -- 4.21837 4.23020 4.24645 4.25433 4.27395 Alpha virt. eigenvalues -- 4.28445 4.29498 4.31502 4.31930 4.34025 Alpha virt. eigenvalues -- 4.36471 4.37017 4.38670 4.39825 4.40919 Alpha virt. eigenvalues -- 4.42842 4.43526 4.45028 4.46675 4.50870 Alpha virt. eigenvalues -- 4.52666 4.52893 4.55175 4.55892 4.57834 Alpha virt. eigenvalues -- 4.58635 4.59160 4.60072 4.61186 4.62696 Alpha virt. eigenvalues -- 4.63382 4.64687 4.66005 4.69418 4.71652 Alpha virt. eigenvalues -- 4.73705 4.74262 4.75777 4.79212 4.80417 Alpha virt. eigenvalues -- 4.81223 4.82453 4.85274 4.86277 4.89899 Alpha virt. eigenvalues -- 4.90533 4.92002 4.95032 4.96107 4.97733 Alpha virt. eigenvalues -- 4.98845 5.00218 5.02873 5.03537 5.04473 Alpha virt. eigenvalues -- 5.06677 5.07519 5.08432 5.08868 5.11190 Alpha virt. eigenvalues -- 5.11996 5.14355 5.15048 5.15983 5.16420 Alpha virt. eigenvalues -- 5.20341 5.21293 5.23488 5.24815 5.25999 Alpha virt. eigenvalues -- 5.28205 5.29743 5.30296 5.33342 5.35771 Alpha virt. eigenvalues -- 5.37513 5.41356 5.42961 5.43771 5.46363 Alpha virt. eigenvalues -- 5.49039 5.51587 5.54551 5.55525 5.56587 Alpha virt. eigenvalues -- 5.63466 5.65203 5.66183 5.68676 5.71218 Alpha virt. eigenvalues -- 5.75710 5.77421 5.82968 5.84315 5.85923 Alpha virt. eigenvalues -- 5.89151 5.93396 5.95091 5.95538 5.97685 Alpha virt. eigenvalues -- 6.03281 6.03814 6.07059 6.13911 6.17778 Alpha virt. eigenvalues -- 6.22269 6.27775 6.29332 6.33632 6.33669 Alpha virt. eigenvalues -- 6.38615 6.43137 6.45603 6.47892 6.49983 Alpha virt. eigenvalues -- 6.50715 6.53587 6.56019 6.57368 6.58422 Alpha virt. eigenvalues -- 6.60555 6.64871 6.67732 6.70324 6.73295 Alpha virt. eigenvalues -- 6.74357 6.76128 6.80504 6.83543 6.88470 Alpha virt. eigenvalues -- 6.88675 6.91362 6.93478 6.95532 6.98675 Alpha virt. eigenvalues -- 7.02217 7.02655 7.06947 7.07972 7.09780 Alpha virt. eigenvalues -- 7.12505 7.14314 7.16470 7.21182 7.21941 Alpha virt. eigenvalues -- 7.30487 7.33894 7.37782 7.43150 7.47163 Alpha virt. eigenvalues -- 7.52362 7.58359 7.60895 7.74917 7.83017 Alpha virt. eigenvalues -- 7.86426 7.98277 8.05332 8.21556 8.36464 Alpha virt. eigenvalues -- 8.45842 14.36350 15.03077 15.25920 15.72321 Alpha virt. eigenvalues -- 17.25671 17.70614 18.28739 18.74407 19.07248 Beta occ. eigenvalues -- -19.32858 -19.32469 -19.32390 -19.30149 -10.35783 Beta occ. eigenvalues -- -10.35654 -10.30992 -10.29277 -10.28664 -1.25191 Beta occ. eigenvalues -- -1.24126 -1.03799 -0.98186 -0.89640 -0.84789 Beta occ. eigenvalues -- -0.79239 -0.70989 -0.69427 -0.65498 -0.61128 Beta occ. eigenvalues -- -0.58776 -0.57497 -0.55579 -0.53246 -0.52344 Beta occ. eigenvalues -- -0.50839 -0.49396 -0.48917 -0.48043 -0.46027 Beta occ. eigenvalues -- -0.44457 -0.43053 -0.41247 -0.39534 -0.36787 Beta occ. eigenvalues -- -0.34051 Beta virt. eigenvalues -- -0.04946 0.02641 0.03640 0.03775 0.04238 Beta virt. eigenvalues -- 0.05337 0.05727 0.05864 0.06323 0.06900 Beta virt. eigenvalues -- 0.07754 0.08279 0.09190 0.10381 0.10780 Beta virt. eigenvalues -- 0.11268 0.11597 0.11728 0.12017 0.12800 Beta virt. eigenvalues -- 0.13449 0.13912 0.13969 0.14464 0.14688 Beta virt. eigenvalues -- 0.15209 0.15245 0.15943 0.16166 0.17139 Beta virt. eigenvalues -- 0.17728 0.18468 0.19281 0.19522 0.20282 Beta virt. eigenvalues -- 0.20561 0.21410 0.22194 0.22424 0.22918 Beta virt. eigenvalues -- 0.23380 0.23983 0.24701 0.24745 0.25103 Beta virt. eigenvalues -- 0.25367 0.26108 0.26699 0.27166 0.27486 Beta virt. eigenvalues -- 0.28003 0.28402 0.28903 0.29301 0.30480 Beta virt. eigenvalues -- 0.31340 0.31808 0.31862 0.32141 0.32801 Beta virt. eigenvalues -- 0.32928 0.33879 0.34458 0.34969 0.35463 Beta virt. eigenvalues -- 0.35778 0.36664 0.37064 0.37516 0.38057 Beta virt. eigenvalues -- 0.38311 0.38684 0.39241 0.40205 0.40495 Beta virt. eigenvalues -- 0.40991 0.41254 0.41498 0.42104 0.42219 Beta virt. eigenvalues -- 0.42975 0.43128 0.43892 0.44083 0.44635 Beta virt. eigenvalues -- 0.44823 0.45089 0.45629 0.45974 0.46626 Beta virt. eigenvalues -- 0.47464 0.47713 0.48265 0.48790 0.49825 Beta virt. eigenvalues -- 0.50420 0.51022 0.52283 0.52391 0.52449 Beta virt. eigenvalues -- 0.53065 0.53440 0.54020 0.54464 0.54697 Beta virt. eigenvalues -- 0.55347 0.56681 0.56872 0.57431 0.58072 Beta virt. eigenvalues -- 0.58764 0.58912 0.59296 0.60559 0.61322 Beta virt. eigenvalues -- 0.61878 0.62161 0.63216 0.64048 0.64672 Beta virt. eigenvalues -- 0.65137 0.65765 0.66950 0.67349 0.68136 Beta virt. eigenvalues -- 0.69078 0.70211 0.71084 0.71576 0.72692 Beta virt. eigenvalues -- 0.73829 0.74041 0.74505 0.75262 0.76947 Beta virt. eigenvalues -- 0.77022 0.78158 0.78716 0.78948 0.79446 Beta virt. eigenvalues -- 0.79944 0.80658 0.81902 0.82659 0.82885 Beta virt. eigenvalues -- 0.83526 0.83925 0.84405 0.84872 0.85861 Beta virt. eigenvalues -- 0.86230 0.87119 0.87481 0.88181 0.88865 Beta virt. eigenvalues -- 0.90079 0.90324 0.91295 0.91974 0.92268 Beta virt. eigenvalues -- 0.92809 0.93148 0.94075 0.94561 0.94792 Beta virt. eigenvalues -- 0.95380 0.96638 0.96834 0.97775 0.98529 Beta virt. eigenvalues -- 0.98838 0.99721 1.00364 1.00782 1.01557 Beta virt. eigenvalues -- 1.01840 1.02545 1.02931 1.04052 1.04455 Beta virt. eigenvalues -- 1.05269 1.06637 1.07048 1.07338 1.08179 Beta virt. eigenvalues -- 1.08878 1.09386 1.09961 1.10514 1.11227 Beta virt. eigenvalues -- 1.11954 1.12889 1.13808 1.14354 1.15015 Beta virt. eigenvalues -- 1.15604 1.16220 1.17253 1.17360 1.18455 Beta virt. eigenvalues -- 1.19990 1.20281 1.20909 1.21652 1.22437 Beta virt. eigenvalues -- 1.23139 1.23944 1.24763 1.25582 1.25851 Beta virt. eigenvalues -- 1.26639 1.27643 1.28773 1.29224 1.30188 Beta virt. eigenvalues -- 1.30366 1.30888 1.31886 1.32434 1.33119 Beta virt. eigenvalues -- 1.34530 1.35600 1.36523 1.36667 1.37967 Beta virt. eigenvalues -- 1.38191 1.39322 1.41185 1.41615 1.42267 Beta virt. eigenvalues -- 1.43139 1.43734 1.44791 1.45427 1.45995 Beta virt. eigenvalues -- 1.47002 1.48516 1.49054 1.49881 1.50545 Beta virt. eigenvalues -- 1.51416 1.51842 1.52774 1.53426 1.53566 Beta virt. eigenvalues -- 1.54784 1.55028 1.55408 1.56639 1.57009 Beta virt. eigenvalues -- 1.57692 1.58590 1.59518 1.60601 1.61798 Beta virt. eigenvalues -- 1.61845 1.62642 1.63109 1.63380 1.63652 Beta virt. eigenvalues -- 1.64966 1.65114 1.65724 1.66976 1.67990 Beta virt. eigenvalues -- 1.68332 1.69089 1.69713 1.71448 1.72313 Beta virt. eigenvalues -- 1.72509 1.73854 1.74755 1.75396 1.76054 Beta virt. eigenvalues -- 1.76596 1.77614 1.78416 1.78761 1.80268 Beta virt. eigenvalues -- 1.81171 1.82245 1.83036 1.84075 1.85344 Beta virt. eigenvalues -- 1.85408 1.86910 1.88198 1.88615 1.89364 Beta virt. eigenvalues -- 1.90075 1.90526 1.91433 1.93062 1.94406 Beta virt. eigenvalues -- 1.95351 1.95687 1.96641 1.97728 1.99214 Beta virt. eigenvalues -- 2.00831 2.02051 2.02486 2.03849 2.05680 Beta virt. eigenvalues -- 2.07293 2.08578 2.09039 2.09680 2.10074 Beta virt. eigenvalues -- 2.11246 2.12353 2.13383 2.14614 2.15071 Beta virt. eigenvalues -- 2.15988 2.16900 2.17959 2.19016 2.19864 Beta virt. eigenvalues -- 2.20869 2.22601 2.23225 2.25992 2.26270 Beta virt. eigenvalues -- 2.27805 2.29561 2.30616 2.31295 2.31873 Beta virt. eigenvalues -- 2.33532 2.35071 2.36588 2.38252 2.39689 Beta virt. eigenvalues -- 2.40392 2.41063 2.42818 2.43735 2.44013 Beta virt. eigenvalues -- 2.44885 2.48475 2.49485 2.50686 2.50782 Beta virt. eigenvalues -- 2.53093 2.54823 2.57095 2.59583 2.60563 Beta virt. eigenvalues -- 2.61338 2.62921 2.65112 2.66180 2.69068 Beta virt. eigenvalues -- 2.70728 2.71498 2.72725 2.74999 2.76903 Beta virt. eigenvalues -- 2.78675 2.79851 2.80552 2.82634 2.83441 Beta virt. eigenvalues -- 2.85528 2.86824 2.88785 2.90209 2.91405 Beta virt. eigenvalues -- 2.94152 2.95143 2.95268 2.98076 3.00337 Beta virt. eigenvalues -- 3.01311 3.02914 3.07984 3.10225 3.11092 Beta virt. eigenvalues -- 3.11236 3.15596 3.17610 3.18762 3.21200 Beta virt. eigenvalues -- 3.23618 3.24472 3.25285 3.25893 3.26889 Beta virt. eigenvalues -- 3.30168 3.30336 3.32904 3.33244 3.34627 Beta virt. eigenvalues -- 3.36321 3.38238 3.39401 3.40618 3.41430 Beta virt. eigenvalues -- 3.42974 3.44376 3.45266 3.46723 3.48198 Beta virt. eigenvalues -- 3.48549 3.50734 3.52071 3.52627 3.53845 Beta virt. eigenvalues -- 3.55979 3.57200 3.58120 3.59070 3.61076 Beta virt. eigenvalues -- 3.62588 3.63469 3.64888 3.66612 3.67669 Beta virt. eigenvalues -- 3.68440 3.70115 3.71711 3.72356 3.72728 Beta virt. eigenvalues -- 3.74232 3.75548 3.76310 3.77138 3.78214 Beta virt. eigenvalues -- 3.80372 3.81984 3.83520 3.85195 3.86610 Beta virt. eigenvalues -- 3.88917 3.90056 3.91725 3.94093 3.94236 Beta virt. eigenvalues -- 3.96307 3.97008 3.97842 3.99197 4.00113 Beta virt. eigenvalues -- 4.01211 4.03376 4.03688 4.05384 4.05972 Beta virt. eigenvalues -- 4.08692 4.10135 4.10418 4.12090 4.13201 Beta virt. eigenvalues -- 4.13872 4.15615 4.16528 4.17359 4.19356 Beta virt. eigenvalues -- 4.20840 4.22284 4.23194 4.24905 4.26007 Beta virt. eigenvalues -- 4.27627 4.28757 4.29787 4.31753 4.32191 Beta virt. eigenvalues -- 4.34351 4.36728 4.37472 4.38931 4.40071 Beta virt. eigenvalues -- 4.41078 4.43091 4.43770 4.45313 4.46765 Beta virt. eigenvalues -- 4.51170 4.52951 4.53033 4.55432 4.56208 Beta virt. eigenvalues -- 4.58130 4.58948 4.59387 4.60236 4.61428 Beta virt. eigenvalues -- 4.62962 4.63645 4.65035 4.66223 4.69608 Beta virt. eigenvalues -- 4.71896 4.73900 4.74631 4.75966 4.79496 Beta virt. eigenvalues -- 4.80514 4.81489 4.82875 4.85446 4.86556 Beta virt. eigenvalues -- 4.90188 4.90847 4.92151 4.95257 4.96311 Beta virt. eigenvalues -- 4.97852 4.99053 5.00364 5.03041 5.03796 Beta virt. eigenvalues -- 5.04709 5.06776 5.07632 5.08789 5.09184 Beta virt. eigenvalues -- 5.11311 5.12248 5.14609 5.15333 5.16136 Beta virt. eigenvalues -- 5.16643 5.20652 5.21543 5.23720 5.24893 Beta virt. eigenvalues -- 5.26230 5.28425 5.29968 5.30745 5.33549 Beta virt. eigenvalues -- 5.35979 5.37748 5.41462 5.43292 5.44022 Beta virt. eigenvalues -- 5.46599 5.49524 5.51743 5.54718 5.55718 Beta virt. eigenvalues -- 5.56943 5.63527 5.65658 5.66368 5.68887 Beta virt. eigenvalues -- 5.71723 5.76496 5.77818 5.83202 5.84780 Beta virt. eigenvalues -- 5.86468 5.89383 5.93690 5.95388 5.95596 Beta virt. eigenvalues -- 5.97902 6.03651 6.04040 6.07185 6.14179 Beta virt. eigenvalues -- 6.17965 6.22733 6.28191 6.29446 6.34058 Beta virt. eigenvalues -- 6.34100 6.39341 6.43458 6.46450 6.48335 Beta virt. eigenvalues -- 6.50118 6.50857 6.53663 6.56358 6.57533 Beta virt. eigenvalues -- 6.58740 6.61687 6.65105 6.68254 6.70617 Beta virt. eigenvalues -- 6.74531 6.75163 6.76318 6.80892 6.84005 Beta virt. eigenvalues -- 6.88561 6.90452 6.91462 6.93514 6.95851 Beta virt. eigenvalues -- 6.98986 7.02595 7.03456 7.08062 7.08611 Beta virt. eigenvalues -- 7.10201 7.13390 7.15382 7.17190 7.22012 Beta virt. eigenvalues -- 7.24131 7.30756 7.34575 7.38412 7.44353 Beta virt. eigenvalues -- 7.47413 7.53997 7.58467 7.62718 7.75240 Beta virt. eigenvalues -- 7.83743 7.86947 8.00508 8.06806 8.21628 Beta virt. eigenvalues -- 8.36533 8.46368 14.37745 15.03228 15.26112 Beta virt. eigenvalues -- 15.72362 17.26120 17.70659 18.28779 18.74900 Beta virt. eigenvalues -- 19.07417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.247321 0.397791 0.431866 0.393498 -0.339584 -0.127709 2 H 0.397791 0.342065 -0.005075 -0.003918 0.004196 -0.000386 3 H 0.431866 -0.005075 0.379124 -0.002270 -0.027959 -0.010579 4 H 0.393498 -0.003918 -0.002270 0.427222 -0.013574 -0.008043 5 C -0.339584 0.004196 -0.027959 -0.013574 5.897415 0.429558 6 H -0.127709 -0.000386 -0.010579 -0.008043 0.429558 0.570735 7 C 0.075409 -0.009184 -0.014860 -0.035818 -0.499500 -0.073058 8 H -0.047491 -0.001771 0.002094 -0.037941 -0.074204 0.000934 9 C -0.001646 0.004650 -0.000811 0.013263 0.118645 -0.010543 10 H 0.008604 0.000559 -0.000510 0.002155 -0.006861 -0.019097 11 H 0.004166 -0.000693 0.001047 -0.000191 -0.025477 -0.006183 12 C -0.001824 0.001012 -0.000564 0.001922 -0.002816 0.006370 13 H 0.000641 0.000253 -0.000104 0.000003 0.012032 0.000125 14 H -0.000377 0.000016 0.000033 -0.000170 -0.003498 0.000343 15 H 0.001687 0.000034 -0.000004 0.000381 -0.001523 0.000031 16 O 0.074019 -0.005622 0.013383 0.014250 -0.126640 -0.098453 17 O -0.015164 0.001224 -0.002076 -0.003292 -0.059810 -0.005085 18 H 0.000888 0.000105 0.000242 -0.000196 0.003573 -0.001285 19 O -0.006201 0.002848 0.004755 -0.008476 0.155502 0.014333 20 O -0.003750 -0.002530 -0.000302 -0.002212 -0.008525 -0.006662 7 8 9 10 11 12 1 C 0.075409 -0.047491 -0.001646 0.008604 0.004166 -0.001824 2 H -0.009184 -0.001771 0.004650 0.000559 -0.000693 0.001012 3 H -0.014860 0.002094 -0.000811 -0.000510 0.001047 -0.000564 4 H -0.035818 -0.037941 0.013263 0.002155 -0.000191 0.001922 5 C -0.499500 -0.074204 0.118645 -0.006861 -0.025477 -0.002816 6 H -0.073058 0.000934 -0.010543 -0.019097 -0.006183 0.006370 7 C 6.383416 0.453192 -0.408546 -0.220568 0.066068 -0.010062 8 H 0.453192 0.561135 -0.166970 -0.011993 -0.011465 -0.000822 9 C -0.408546 -0.166970 6.534715 0.430901 0.184446 -0.047058 10 H -0.220568 -0.011993 0.430901 0.613224 -0.049205 -0.069278 11 H 0.066068 -0.011465 0.184446 -0.049205 0.462876 -0.027198 12 C -0.010062 -0.000822 -0.047058 -0.069278 -0.027198 5.879754 13 H -0.018214 0.005810 0.016341 0.006251 -0.032784 0.330381 14 H 0.005891 0.002543 -0.032785 -0.027070 -0.000259 0.464953 15 H -0.018082 -0.009803 0.024601 0.000519 0.005362 0.371899 16 O 0.043048 0.031579 0.025091 0.024761 -0.029292 -0.006660 17 O 0.111731 -0.005235 -0.259285 -0.034807 0.054505 0.010346 18 H -0.050682 -0.000089 0.040606 0.006913 0.000419 0.005132 19 O -0.402136 -0.064796 0.091183 0.060322 -0.004972 -0.006926 20 O -0.051087 0.000155 -0.030176 -0.035460 0.009391 -0.000092 13 14 15 16 17 18 1 C 0.000641 -0.000377 0.001687 0.074019 -0.015164 0.000888 2 H 0.000253 0.000016 0.000034 -0.005622 0.001224 0.000105 3 H -0.000104 0.000033 -0.000004 0.013383 -0.002076 0.000242 4 H 0.000003 -0.000170 0.000381 0.014250 -0.003292 -0.000196 5 C 0.012032 -0.003498 -0.001523 -0.126640 -0.059810 0.003573 6 H 0.000125 0.000343 0.000031 -0.098453 -0.005085 -0.001285 7 C -0.018214 0.005891 -0.018082 0.043048 0.111731 -0.050682 8 H 0.005810 0.002543 -0.009803 0.031579 -0.005235 -0.000089 9 C 0.016341 -0.032785 0.024601 0.025091 -0.259285 0.040606 10 H 0.006251 -0.027070 0.000519 0.024761 -0.034807 0.006913 11 H -0.032784 -0.000259 0.005362 -0.029292 0.054505 0.000419 12 C 0.330381 0.464953 0.371899 -0.006660 0.010346 0.005132 13 H 0.381791 -0.009114 -0.008660 0.008646 0.003345 -0.000980 14 H -0.009114 0.395592 0.005595 0.000440 0.000077 0.001551 15 H -0.008660 0.005595 0.337754 -0.001331 0.000437 0.002012 16 O 0.008646 0.000440 -0.001331 8.756000 -0.253832 0.000098 17 O 0.003345 0.000077 0.000437 -0.253832 8.994108 -0.000443 18 H -0.000980 0.001551 0.002012 0.000098 -0.000443 0.610651 19 O 0.004469 -0.004510 0.000157 -0.004029 0.004427 0.025504 20 O -0.003954 0.003055 0.010613 -0.000292 -0.000942 0.190329 19 20 1 C -0.006201 -0.003750 2 H 0.002848 -0.002530 3 H 0.004755 -0.000302 4 H -0.008476 -0.002212 5 C 0.155502 -0.008525 6 H 0.014333 -0.006662 7 C -0.402136 -0.051087 8 H -0.064796 0.000155 9 C 0.091183 -0.030176 10 H 0.060322 -0.035460 11 H -0.004972 0.009391 12 C -0.006926 -0.000092 13 H 0.004469 -0.003954 14 H -0.004510 0.003055 15 H 0.000157 0.010613 16 O -0.004029 -0.000292 17 O 0.004427 -0.000942 18 H 0.025504 0.190329 19 O 8.875485 -0.186716 20 O -0.186716 8.444073 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009636 -0.000781 0.001582 -0.000518 -0.023325 0.002868 2 H -0.000781 -0.000156 0.000137 -0.000341 0.003162 -0.000707 3 H 0.001582 0.000137 -0.000576 0.000235 -0.003640 0.000769 4 H -0.000518 -0.000341 0.000235 0.000301 -0.004308 0.000619 5 C -0.023325 0.003162 -0.003640 -0.004308 0.140391 -0.030413 6 H 0.002868 -0.000707 0.000769 0.000619 -0.030413 0.011983 7 C 0.015987 -0.001482 0.000840 0.003821 -0.061020 0.030972 8 H -0.000813 0.000056 -0.000096 -0.000144 -0.001810 0.000404 9 C -0.010268 -0.000023 0.000012 -0.002063 0.052367 -0.024564 10 H -0.001837 -0.000066 0.000008 -0.000194 0.006896 -0.003670 11 H 0.000040 0.000122 -0.000245 -0.000112 -0.001437 -0.000655 12 C -0.000499 -0.000120 0.000082 0.000146 -0.001767 0.000427 13 H -0.000354 -0.000007 0.000012 -0.000110 0.001125 -0.000294 14 H 0.000133 0.000002 0.000006 0.000037 -0.000364 -0.000003 15 H -0.000041 -0.000014 0.000004 0.000009 -0.000037 0.000123 16 O 0.003128 -0.000328 0.001031 0.000048 -0.017590 -0.000322 17 O 0.007266 0.000038 -0.000037 0.001310 -0.021039 0.012252 18 H -0.000012 -0.000017 0.000005 -0.000003 -0.000065 -0.000014 19 O -0.000247 0.000358 -0.000155 -0.000142 0.001157 -0.002934 20 O 0.000136 0.000047 0.000015 -0.000045 0.000070 0.000122 7 8 9 10 11 12 1 C 0.015987 -0.000813 -0.010268 -0.001837 0.000040 -0.000499 2 H -0.001482 0.000056 -0.000023 -0.000066 0.000122 -0.000120 3 H 0.000840 -0.000096 0.000012 0.000008 -0.000245 0.000082 4 H 0.003821 -0.000144 -0.002063 -0.000194 -0.000112 0.000146 5 C -0.061020 -0.001810 0.052367 0.006896 -0.001437 -0.001767 6 H 0.030972 0.000404 -0.024564 -0.003670 -0.000655 0.000427 7 C 0.080263 -0.000226 -0.109452 -0.028062 0.003098 0.010610 8 H -0.000226 0.007159 0.003160 -0.001089 0.000876 -0.000619 9 C -0.109452 0.003160 0.764819 0.060352 -0.012503 -0.020120 10 H -0.028062 -0.001089 0.060352 -0.018637 -0.001174 0.002530 11 H 0.003098 0.000876 -0.012503 -0.001174 -0.093484 0.001485 12 C 0.010610 -0.000619 -0.020120 0.002530 0.001485 -0.000085 13 H -0.002259 0.000176 0.008700 0.000729 0.001003 -0.001187 14 H 0.001245 -0.000097 -0.006981 -0.003081 0.002855 0.001624 15 H 0.002624 0.000120 -0.007767 0.001030 -0.001023 0.011662 16 O -0.012727 0.000814 0.037542 0.002389 0.001497 -0.004390 17 O 0.054925 0.000419 -0.151866 -0.016078 -0.027911 0.004717 18 H -0.000447 -0.000007 -0.001078 -0.000061 -0.000074 0.000203 19 O -0.018237 0.002069 0.003185 0.007092 -0.002222 -0.000083 20 O 0.002912 -0.000951 -0.000252 -0.000611 0.000246 0.000208 13 14 15 16 17 18 1 C -0.000354 0.000133 -0.000041 0.003128 0.007266 -0.000012 2 H -0.000007 0.000002 -0.000014 -0.000328 0.000038 -0.000017 3 H 0.000012 0.000006 0.000004 0.001031 -0.000037 0.000005 4 H -0.000110 0.000037 0.000009 0.000048 0.001310 -0.000003 5 C 0.001125 -0.000364 -0.000037 -0.017590 -0.021039 -0.000065 6 H -0.000294 -0.000003 0.000123 -0.000322 0.012252 -0.000014 7 C -0.002259 0.001245 0.002624 -0.012727 0.054925 -0.000447 8 H 0.000176 -0.000097 0.000120 0.000814 0.000419 -0.000007 9 C 0.008700 -0.006981 -0.007767 0.037542 -0.151866 -0.001078 10 H 0.000729 -0.003081 0.001030 0.002389 -0.016078 -0.000061 11 H 0.001003 0.002855 -0.001023 0.001497 -0.027911 -0.000074 12 C -0.001187 0.001624 0.011662 -0.004390 0.004717 0.000203 13 H 0.001118 0.000448 0.001613 0.000021 -0.002466 -0.000004 14 H 0.000448 0.004726 -0.000890 -0.000871 0.002873 0.000001 15 H 0.001613 -0.000890 0.011644 -0.000323 0.001053 0.000021 16 O 0.000021 -0.000871 -0.000323 0.093918 -0.042078 0.000000 17 O -0.002466 0.002873 0.001053 -0.042078 0.580537 0.000032 18 H -0.000004 0.000001 0.000021 0.000000 0.000032 -0.000358 19 O 0.000370 -0.000159 -0.000196 0.001379 -0.002982 0.000467 20 O 0.000000 0.000034 -0.000053 -0.000074 0.000081 0.000750 19 20 1 C -0.000247 0.000136 2 H 0.000358 0.000047 3 H -0.000155 0.000015 4 H -0.000142 -0.000045 5 C 0.001157 0.000070 6 H -0.002934 0.000122 7 C -0.018237 0.002912 8 H 0.002069 -0.000951 9 C 0.003185 -0.000252 10 H 0.007092 -0.000611 11 H -0.002222 0.000246 12 C -0.000083 0.000208 13 H 0.000370 0.000000 14 H -0.000159 0.000034 15 H -0.000196 -0.000053 16 O 0.001379 -0.000074 17 O -0.002982 0.000081 18 H 0.000467 0.000750 19 O 0.033128 -0.000742 20 O -0.000742 0.000356 Mulliken charges and spin densities: 1 2 1 C -1.092145 0.002081 2 H 0.274426 -0.000118 3 H 0.232568 -0.000011 4 H 0.263408 -0.001454 5 C 0.569050 0.038351 6 H 0.344656 -0.003037 7 C 0.673042 -0.026616 8 H 0.375138 0.009402 9 C -0.526620 0.583201 10 H 0.320639 0.006467 11 H 0.399439 -0.129619 12 C -0.898468 0.004823 13 H 0.303721 0.008634 14 H 0.197695 0.001536 15 H 0.278324 0.019558 16 O -0.465166 0.063063 17 O -0.540227 0.401046 18 H 0.165654 -0.000659 19 O -0.550221 0.021104 20 O -0.324914 0.002248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.321741 0.000499 5 C 0.913706 0.035314 7 C 1.048180 -0.017214 9 C -0.205981 0.589668 12 C -0.118728 0.034551 16 O -0.465166 0.063063 17 O -0.140788 0.271427 19 O -0.550221 0.021104 20 O -0.159261 0.001589 APT charges: 1 1 C 0.023697 2 H 0.022742 3 H 0.001778 4 H 0.004575 5 C 0.441136 6 H -0.032544 7 C 0.203374 8 H -0.021309 9 C 0.297393 10 H -0.037364 11 H -0.195026 12 C -0.036347 13 H 0.011572 14 H 0.004219 15 H -0.009234 16 O -0.396507 17 O 0.035902 18 H 0.250625 19 O -0.278097 20 O -0.290585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052792 5 C 0.408591 7 C 0.182065 9 C 0.260029 12 C -0.029789 16 O -0.396507 17 O -0.159124 19 O -0.278097 20 O -0.039960 Electronic spatial extent (au): = 1328.8399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3744 Y= -0.0299 Z= -0.1258 Tot= 2.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4885 YY= -55.7258 ZZ= -53.4005 XY= -8.2818 XZ= 4.2715 YZ= 0.5572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2836 YY= -0.5208 ZZ= 1.8044 XY= -8.2818 XZ= 4.2715 YZ= 0.5572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6124 YYY= 1.3661 ZZZ= -3.8842 XYY= 0.9039 XXY= -6.8801 XXZ= -13.1983 XZZ= -5.9830 YZZ= -1.9765 YYZ= 0.2087 XYZ= 0.3206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.7405 YYYY= -672.1860 ZZZZ= -175.7169 XXXY= 1.8982 XXXZ= 42.5372 YYYX= 1.9366 YYYZ= -2.5784 ZZZX= 9.4577 ZZZY= 0.1983 XXYY= -260.0911 XXZZ= -151.9812 YYZZ= -144.1046 XXYZ= 12.0819 YYXZ= 4.3380 ZZXY= 6.8798 N-N= 5.106150612804D+02 E-N=-2.188168332019D+03 KE= 4.949859793847D+02 Exact polarizability: 106.203 -7.112 89.519 -3.124 -1.132 72.943 Approx polarizability: 107.960 -2.074 89.351 -2.395 -3.380 85.078 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00088 -0.98826 -0.35263 -0.32965 2 H(1) -0.00013 -0.58111 -0.20735 -0.19384 3 H(1) 0.00025 1.10279 0.39350 0.36785 4 H(1) -0.00005 -0.24502 -0.08743 -0.08173 5 C(13) -0.00035 -0.39518 -0.14101 -0.13182 6 H(1) 0.00162 7.24095 2.58375 2.41532 7 C(13) 0.01043 11.72954 4.18539 3.91255 8 H(1) 0.00388 17.35081 6.19120 5.78761 9 C(13) 0.06975 78.41428 27.98016 26.15619 10 H(1) -0.00494 -22.05930 -7.87130 -7.35819 11 H(1) -0.02316 -103.50261 -36.93230 -34.52475 12 C(13) -0.00619 -6.95569 -2.48196 -2.32017 13 H(1) 0.00447 19.99916 7.13620 6.67100 14 H(1) 0.00153 6.84196 2.44138 2.28223 15 H(1) 0.01758 78.56580 28.03423 26.20673 16 O(17) 0.02362 -14.31990 -5.10970 -4.77660 17 O(17) 0.03595 -21.79252 -7.77611 -7.26920 18 H(1) 0.00001 0.06452 0.02302 0.02152 19 O(17) 0.02319 -14.06032 -5.01707 -4.69002 20 O(17) -0.00130 0.78860 0.28139 0.26305 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001610 0.002774 -0.001165 2 Atom -0.001626 0.003513 -0.001887 3 Atom -0.001030 0.003001 -0.001971 4 Atom -0.001506 0.001386 0.000120 5 Atom 0.045465 -0.014272 -0.031193 6 Atom -0.003502 0.006072 -0.002570 7 Atom -0.000208 -0.001073 0.001282 8 Atom -0.003708 0.002070 0.001638 9 Atom 0.496292 -0.225627 -0.270665 10 Atom 0.008587 -0.038091 0.029504 11 Atom 0.206790 -0.106133 -0.100657 12 Atom 0.012872 -0.011862 -0.001009 13 Atom -0.005723 -0.004725 0.010448 14 Atom -0.002445 0.008057 -0.005611 15 Atom 0.003222 -0.003076 -0.000147 16 Atom 0.262617 -0.107925 -0.154692 17 Atom 1.649666 -0.906107 -0.743559 18 Atom 0.002692 0.000059 -0.002751 19 Atom -0.042966 0.101650 -0.058684 20 Atom 0.011673 -0.003823 -0.007850 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001607 0.001468 -0.003325 2 Atom -0.000395 -0.000030 -0.001569 3 Atom -0.002111 0.000530 -0.001329 4 Atom -0.001109 0.000727 -0.003386 5 Atom -0.005251 -0.010213 -0.003134 6 Atom -0.000706 -0.000172 0.005540 7 Atom 0.000144 -0.015192 -0.006601 8 Atom 0.001730 -0.001178 -0.008293 9 Atom 0.311706 -0.240146 -0.092280 10 Atom 0.009000 0.024503 -0.010665 11 Atom 0.019427 -0.062511 -0.011366 12 Atom -0.007942 -0.019600 0.009956 13 Atom 0.000175 -0.000025 0.006983 14 Atom -0.006228 -0.002550 0.004978 15 Atom -0.000276 -0.007417 0.003033 16 Atom -0.189592 -0.184214 0.108586 17 Atom -0.293077 -0.683132 0.073500 18 Atom 0.004090 0.001556 0.000808 19 Atom 0.018123 0.007987 0.033552 20 Atom 0.007393 0.000337 -0.001761 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -0.439 -0.157 -0.146 -0.3996 0.3580 0.8439 1 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 0.8683 0.4429 0.2233 Bcc 0.0053 0.714 0.255 0.238 -0.2938 0.8220 -0.4879 Baa -0.0023 -1.246 -0.445 -0.416 0.1881 0.2664 0.9453 2 H(1) Bbb -0.0016 -0.868 -0.310 -0.289 0.9799 0.0146 -0.1991 Bcc 0.0040 2.113 0.754 0.705 -0.0668 0.9638 -0.2583 Baa -0.0023 -1.229 -0.439 -0.410 -0.0019 0.2423 0.9702 3 H(1) Bbb -0.0019 -1.030 -0.367 -0.343 0.9241 0.3711 -0.0909 Bcc 0.0042 2.259 0.806 0.754 -0.3821 0.8964 -0.2246 Baa -0.0027 -1.449 -0.517 -0.483 0.1539 0.6535 0.7411 4 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 0.9645 0.0636 -0.2565 Bcc 0.0045 2.395 0.854 0.799 -0.2148 0.7542 -0.6205 Baa -0.0333 -4.468 -1.594 -1.490 0.1390 0.1982 0.9703 5 C(13) Bbb -0.0139 -1.863 -0.665 -0.621 0.0509 0.9770 -0.2069 Bcc 0.0472 6.331 2.259 2.112 0.9890 -0.0781 -0.1258 Baa -0.0053 -2.822 -1.007 -0.941 -0.0881 -0.4410 0.8932 6 H(1) Bbb -0.0035 -1.883 -0.672 -0.628 0.9944 0.0128 0.1044 Bcc 0.0088 4.705 1.679 1.569 -0.0575 0.8974 0.4375 Baa -0.0161 -2.155 -0.769 -0.719 0.6591 0.2978 0.6906 7 C(13) Bbb -0.0010 -0.140 -0.050 -0.047 -0.4002 0.9164 -0.0132 Bcc 0.0171 2.295 0.819 0.766 -0.6368 -0.2676 0.7231 Baa -0.0065 -3.465 -1.236 -1.156 -0.1422 0.7033 0.6966 8 H(1) Bbb -0.0040 -2.111 -0.753 -0.704 0.9793 -0.0025 0.2025 Bcc 0.0104 5.576 1.989 1.860 0.1442 0.7109 -0.6883 Baa -0.3436 -46.111 -16.454 -15.381 -0.1287 0.7992 0.5871 9 C(13) Bbb -0.3381 -45.371 -16.190 -15.134 0.4064 -0.4975 0.7663 Bcc 0.6817 91.483 32.643 30.515 0.9046 0.3373 -0.2608 Baa -0.0433 -23.096 -8.241 -7.704 -0.2700 0.9355 0.2280 10 H(1) Bbb -0.0026 -1.383 -0.494 -0.461 0.7970 0.3500 -0.4922 Bcc 0.0459 24.479 8.735 8.165 0.5402 -0.0488 0.8401 Baa -0.1181 -63.002 -22.481 -21.015 0.1217 0.5731 0.8104 11 H(1) Bbb -0.1023 -54.592 -19.480 -18.210 -0.1632 0.8169 -0.5532 Bcc 0.2204 117.593 41.960 39.225 0.9791 0.0650 -0.1929 Baa -0.0186 -2.491 -0.889 -0.831 -0.2356 0.7087 -0.6650 12 C(13) Bbb -0.0117 -1.574 -0.562 -0.525 0.5917 0.6474 0.4804 Bcc 0.0303 4.066 1.451 1.356 0.7710 -0.2803 -0.5719 Baa -0.0075 -3.984 -1.421 -1.329 -0.0984 0.9272 -0.3615 13 H(1) Bbb -0.0057 -3.045 -1.086 -1.016 0.9951 0.0909 -0.0378 Bcc 0.0132 7.028 2.508 2.344 0.0021 0.3635 0.9316 Baa -0.0073 -3.917 -1.398 -1.307 0.2146 -0.2208 0.9514 14 H(1) Bbb -0.0053 -2.838 -1.013 -0.947 0.8882 0.4493 -0.0961 Bcc 0.0127 6.755 2.411 2.253 -0.4062 0.8657 0.2925 Baa -0.0073 -3.891 -1.388 -1.298 0.4953 -0.4857 0.7203 15 H(1) Bbb -0.0022 -1.181 -0.421 -0.394 0.4295 0.8576 0.2829 Bcc 0.0095 5.072 1.810 1.692 0.7551 -0.1693 -0.6334 Baa -0.2453 17.750 6.334 5.921 0.1189 -0.5095 0.8522 16 O(17) Bbb -0.1754 12.689 4.528 4.232 0.4994 0.7725 0.3922 Bcc 0.4207 -30.439 -10.861 -10.153 0.8582 -0.3789 -0.3463 Baa -0.9402 68.029 24.274 22.692 0.1675 0.9604 0.2229 17 O(17) Bbb -0.9237 66.840 23.850 22.296 0.2205 -0.2568 0.9410 Bcc 1.8639 -134.869 -48.125 -44.988 0.9609 -0.1084 -0.2548 Baa -0.0033 -1.750 -0.624 -0.584 -0.4688 0.3816 0.7966 18 H(1) Bbb -0.0027 -1.459 -0.521 -0.487 -0.3824 0.7253 -0.5724 Bcc 0.0060 3.209 1.145 1.070 0.7962 0.5730 0.1941 Baa -0.0663 4.796 1.711 1.600 -0.1973 -0.1716 0.9652 19 O(17) Bbb -0.0445 3.223 1.150 1.075 0.9724 -0.1596 0.1704 Bcc 0.1108 -8.019 -2.861 -2.675 0.1249 0.9722 0.1983 Baa -0.0092 0.663 0.236 0.221 -0.2107 0.5570 0.8034 20 O(17) Bbb -0.0055 0.397 0.142 0.132 -0.3082 0.7421 -0.5953 Bcc 0.0146 -1.059 -0.378 -0.353 0.9277 0.3730 -0.0153 --------------------------------------------------------------------------------- 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 ----1876.8557 -10.7818 -8.2814 -0.0011 -0.0007 0.0005 Low frequencies --- 2.0349 28.4652 103.2693 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.6527646 75.6797214 88.8325834 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 -- -1876.8555 28.4272 103.2681 Red. masses -- 1.1087 3.5741 5.3428 Frc consts -- 2.3010 0.0017 0.0336 IR Inten -- 981.4354 2.1527 1.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.09 0.18 -0.13 -0.02 -0.07 2 1 0.00 0.00 0.00 0.01 0.07 0.27 -0.14 0.01 -0.18 3 1 0.00 0.01 0.00 0.00 0.07 0.22 -0.12 -0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.20 0.16 -0.22 -0.10 -0.05 5 6 0.00 0.01 0.00 -0.02 0.00 0.06 -0.04 0.04 -0.02 6 1 0.00 -0.01 0.00 -0.01 -0.10 0.08 0.05 0.11 -0.03 7 6 0.01 0.00 0.00 -0.05 -0.02 -0.01 -0.05 0.04 -0.10 8 1 0.00 0.01 0.00 -0.12 -0.08 -0.02 -0.10 0.02 -0.11 9 6 -0.06 -0.02 0.02 -0.04 0.00 0.06 0.01 0.06 -0.10 10 1 0.10 0.05 -0.05 -0.20 0.06 0.17 -0.04 0.09 -0.07 11 1 0.97 0.03 -0.17 -0.07 -0.04 -0.11 0.02 0.01 -0.09 12 6 0.01 0.00 -0.01 0.23 0.00 0.17 0.18 0.12 -0.08 13 1 0.00 -0.01 0.00 0.38 -0.07 0.04 0.27 0.08 -0.15 14 1 -0.01 0.00 0.00 0.22 0.02 0.22 0.23 0.12 -0.10 15 1 0.00 -0.01 -0.01 0.28 0.06 0.34 0.20 0.22 0.03 16 8 0.00 -0.02 0.02 -0.05 0.05 -0.04 -0.06 0.02 0.11 17 8 -0.04 0.03 -0.01 -0.08 -0.05 -0.14 0.06 0.04 0.11 18 1 0.00 -0.01 0.00 0.00 -0.05 -0.13 -0.18 -0.08 0.44 19 8 0.00 0.00 0.00 0.01 0.01 -0.11 -0.03 0.05 -0.14 20 8 0.00 0.00 0.00 -0.01 -0.08 -0.14 0.06 -0.33 0.21 4 5 6 A A A Frequencies -- 135.2031 190.0991 196.0162 Red. masses -- 3.1904 1.7876 1.2845 Frc consts -- 0.0344 0.0381 0.0291 IR Inten -- 10.8095 4.5950 104.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.13 -0.03 -0.03 -0.05 -0.03 0.02 0.03 2 1 0.19 -0.10 -0.27 -0.15 0.05 0.07 0.01 0.00 -0.02 3 1 0.14 0.13 -0.13 -0.12 -0.15 -0.23 0.01 0.04 0.11 4 1 0.00 -0.18 -0.09 0.19 -0.03 -0.06 -0.12 0.03 0.02 5 6 -0.01 0.02 0.01 -0.03 0.02 0.02 0.01 0.00 -0.02 6 1 0.02 0.13 -0.01 -0.12 0.04 0.01 0.05 -0.02 -0.01 7 6 -0.02 -0.05 0.04 -0.02 0.04 0.09 0.00 0.00 -0.06 8 1 0.03 0.02 0.05 -0.01 0.03 0.09 0.01 0.01 -0.05 9 6 -0.05 -0.08 -0.06 -0.01 0.04 0.07 0.00 0.01 -0.03 10 1 -0.18 -0.14 0.02 0.01 0.02 0.05 -0.02 0.03 -0.01 11 1 -0.09 -0.09 -0.14 -0.01 0.00 0.06 0.01 0.01 -0.01 12 6 0.19 0.05 -0.08 -0.01 0.12 0.00 0.01 -0.06 0.02 13 1 0.38 0.13 -0.24 -0.21 -0.10 0.18 -0.04 -0.19 0.07 14 1 0.14 0.01 -0.18 0.38 0.16 -0.01 0.10 -0.01 0.12 15 1 0.27 0.13 0.17 -0.21 0.40 -0.27 -0.04 -0.03 -0.07 16 8 -0.09 0.07 0.10 0.03 -0.02 -0.04 -0.01 0.00 0.01 17 8 -0.04 0.05 0.07 -0.01 -0.01 -0.01 0.01 0.01 0.01 18 1 0.04 -0.22 -0.26 0.02 -0.41 -0.22 -0.18 -0.89 -0.21 19 8 -0.01 -0.12 0.13 0.06 -0.01 0.06 -0.01 0.00 -0.03 20 8 -0.06 0.09 -0.07 0.00 -0.09 -0.08 0.01 0.07 0.06 7 8 9 A A A Frequencies -- 205.6055 218.4561 264.0732 Red. masses -- 1.1300 1.2456 3.0251 Frc consts -- 0.0281 0.0350 0.1243 IR Inten -- 10.5438 0.3261 5.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.03 0.03 0.02 0.25 -0.02 -0.01 2 1 0.20 -0.08 -0.13 -0.26 0.19 0.48 0.36 -0.13 0.10 3 1 0.15 0.19 0.14 -0.18 -0.31 -0.31 0.25 0.15 -0.20 4 1 -0.14 -0.03 0.03 0.53 0.26 -0.05 0.41 -0.03 -0.01 5 6 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.05 0.06 6 1 0.04 -0.01 0.00 0.03 0.00 -0.02 -0.02 -0.03 0.05 7 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.04 -0.03 -0.05 0.04 8 1 -0.01 -0.03 -0.02 0.01 -0.02 -0.03 -0.13 -0.17 0.01 9 6 0.00 -0.02 -0.01 0.00 -0.03 -0.04 0.02 -0.01 0.08 10 1 0.01 0.00 -0.01 -0.01 -0.02 -0.03 0.04 -0.06 0.06 11 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.03 0.05 12 6 0.02 -0.02 0.00 0.03 -0.04 -0.01 -0.05 0.11 -0.05 13 1 -0.21 -0.39 0.20 0.00 -0.15 0.01 -0.06 0.31 -0.04 14 1 0.49 0.07 0.11 0.15 -0.02 0.03 -0.11 0.04 -0.23 15 1 -0.20 0.26 -0.33 -0.01 0.02 -0.07 -0.04 0.12 -0.02 16 8 -0.02 0.02 0.01 -0.02 0.01 0.02 -0.04 -0.03 0.05 17 8 -0.01 0.00 -0.01 0.00 0.04 0.05 -0.02 -0.08 0.00 18 1 0.02 0.31 0.12 -0.02 0.10 0.05 -0.22 -0.31 0.01 19 8 -0.03 -0.01 -0.01 -0.03 -0.02 -0.02 -0.08 0.12 -0.16 20 8 -0.02 0.02 0.02 -0.02 0.03 0.02 -0.04 0.01 0.04 10 11 12 A A A Frequencies -- 292.0557 325.4598 430.2366 Red. masses -- 4.7550 4.1845 4.4120 Frc consts -- 0.2390 0.2611 0.4812 IR Inten -- 0.0953 3.3191 3.8042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 -0.10 0.10 0.08 -0.05 -0.09 -0.05 0.01 2 1 -0.28 0.07 -0.14 0.19 -0.01 0.02 -0.30 0.16 -0.19 3 1 -0.20 -0.32 -0.33 0.11 0.23 -0.18 -0.15 -0.30 0.11 4 1 0.16 -0.33 -0.06 0.21 0.06 -0.05 -0.20 -0.20 0.05 5 6 0.04 0.06 0.12 -0.06 0.06 0.03 0.12 0.07 0.07 6 1 0.14 0.21 0.11 -0.06 0.11 0.02 0.11 0.10 0.06 7 6 0.04 0.03 0.01 -0.08 0.09 0.00 0.02 -0.13 0.10 8 1 -0.04 0.03 0.00 -0.07 0.23 0.01 -0.02 -0.27 0.08 9 6 0.00 0.01 -0.02 0.12 0.11 -0.09 0.13 -0.16 0.13 10 1 -0.06 -0.04 0.01 0.20 0.21 -0.13 0.15 -0.25 0.11 11 1 0.01 -0.01 -0.18 0.23 0.09 -0.07 0.02 -0.02 0.01 12 6 -0.04 -0.07 0.02 -0.01 -0.11 0.06 0.02 -0.04 -0.05 13 1 -0.12 -0.19 0.09 -0.02 -0.21 0.08 -0.07 0.15 0.02 14 1 0.00 -0.03 0.13 -0.17 -0.04 0.30 0.02 -0.12 -0.26 15 1 -0.08 -0.11 -0.10 0.04 -0.38 -0.01 -0.02 0.00 -0.11 16 8 -0.13 0.18 0.21 -0.02 0.02 0.06 0.13 0.17 -0.02 17 8 -0.03 -0.18 -0.22 0.21 -0.06 -0.08 0.07 0.14 -0.09 18 1 0.08 0.10 0.08 -0.08 -0.09 -0.10 -0.20 -0.12 -0.02 19 8 0.09 0.05 -0.03 -0.10 -0.01 0.12 -0.14 0.02 -0.06 20 8 0.12 0.07 0.04 -0.19 -0.14 -0.06 -0.17 -0.04 0.00 13 14 15 A A A Frequencies -- 469.7048 501.3734 519.6542 Red. masses -- 3.5175 4.4478 4.8429 Frc consts -- 0.4572 0.6588 0.7705 IR Inten -- 5.7552 4.3378 5.8271 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 0.02 0.08 -0.15 0.05 0.04 -0.17 0.08 2 1 0.05 -0.09 -0.12 -0.06 -0.02 -0.02 0.01 -0.16 0.09 3 1 0.01 -0.03 -0.19 0.03 -0.33 0.07 0.04 -0.23 0.14 4 1 0.17 -0.39 0.09 0.07 -0.23 0.07 0.00 -0.12 0.07 5 6 -0.04 0.02 0.20 0.24 -0.04 0.00 0.03 -0.17 -0.06 6 1 -0.22 -0.07 0.20 0.46 -0.07 0.02 0.09 -0.26 -0.04 7 6 -0.06 0.10 0.09 0.05 0.06 -0.20 0.13 0.04 -0.01 8 1 -0.25 0.19 0.07 0.15 0.14 -0.18 0.25 0.14 0.02 9 6 -0.09 -0.02 -0.16 -0.16 0.14 -0.06 0.26 0.09 -0.02 10 1 -0.14 -0.13 -0.13 -0.22 0.26 -0.02 0.44 0.13 -0.12 11 1 -0.10 -0.08 -0.07 -0.08 0.00 0.03 0.02 0.26 0.12 12 6 0.05 -0.14 -0.07 -0.06 0.13 0.08 0.05 -0.02 -0.04 13 1 0.15 -0.37 -0.15 0.02 0.04 0.01 -0.06 0.01 0.06 14 1 0.08 -0.05 0.17 -0.02 0.16 0.15 -0.06 -0.01 0.03 15 1 0.09 -0.17 0.01 -0.04 0.17 0.16 0.05 -0.21 -0.18 16 8 0.15 -0.02 -0.08 0.16 0.05 0.05 -0.21 0.05 -0.03 17 8 -0.08 0.07 0.04 -0.08 -0.04 0.00 -0.19 0.12 0.01 18 1 -0.04 -0.01 0.02 -0.06 0.01 -0.03 0.01 -0.09 -0.08 19 8 0.01 0.14 -0.02 -0.08 -0.08 0.03 0.01 0.12 0.09 20 8 0.00 -0.01 0.00 -0.13 -0.03 0.00 -0.05 -0.07 -0.04 16 17 18 A A A Frequencies -- 567.3547 613.6912 827.1951 Red. masses -- 3.8601 3.1395 1.2737 Frc consts -- 0.7321 0.6966 0.5135 IR Inten -- 4.1727 10.4900 6.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.05 0.03 -0.13 0.06 0.02 -0.03 0.01 2 1 0.05 -0.13 -0.05 0.04 -0.14 0.08 -0.01 -0.02 0.05 3 1 -0.01 -0.02 -0.17 0.04 -0.14 0.11 0.03 -0.09 0.10 4 1 0.16 -0.36 0.10 0.00 -0.09 0.05 -0.04 0.04 -0.01 5 6 -0.12 -0.02 0.15 0.00 -0.10 -0.05 0.02 -0.01 -0.04 6 1 -0.17 -0.15 0.17 -0.01 -0.18 -0.03 0.00 0.04 -0.05 7 6 -0.13 -0.06 -0.07 0.03 0.00 0.03 -0.04 -0.01 0.03 8 1 -0.41 -0.04 -0.11 0.13 0.00 0.05 -0.01 -0.02 0.04 9 6 0.09 0.10 0.00 -0.15 -0.02 -0.01 -0.07 -0.04 0.00 10 1 0.27 0.34 -0.10 -0.62 -0.25 0.25 0.55 0.08 -0.36 11 1 0.09 0.16 0.09 0.04 -0.06 -0.42 -0.03 0.11 0.32 12 6 -0.02 0.08 0.05 -0.05 0.03 0.04 -0.06 -0.01 0.00 13 1 -0.06 0.14 0.09 -0.04 -0.02 0.02 0.24 -0.17 -0.24 14 1 -0.09 0.07 0.06 -0.01 0.03 0.04 0.18 0.03 0.04 15 1 -0.01 -0.01 0.00 -0.07 0.08 0.04 0.02 0.27 0.38 16 8 -0.03 0.04 -0.08 -0.13 0.02 -0.03 -0.02 0.03 -0.01 17 8 0.06 0.14 -0.04 0.23 0.12 -0.04 0.05 0.00 -0.02 18 1 0.05 0.06 0.06 0.02 0.02 -0.01 0.01 -0.03 -0.01 19 8 0.00 -0.24 -0.07 0.02 0.08 0.02 0.01 0.03 0.01 20 8 0.09 0.07 0.04 0.01 -0.01 -0.01 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 889.4471 911.4877 940.4020 Red. masses -- 1.7338 1.9643 2.2784 Frc consts -- 0.8082 0.9615 1.1872 IR Inten -- 6.2613 4.2940 2.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.04 0.06 0.10 -0.01 -0.10 0.01 -0.01 2 1 0.03 -0.15 0.29 -0.27 0.44 -0.38 0.18 -0.24 0.13 3 1 0.11 -0.15 0.35 -0.06 -0.27 0.02 -0.04 0.41 -0.25 4 1 -0.17 0.40 -0.14 -0.11 -0.22 0.07 0.15 0.05 -0.02 5 6 0.01 -0.03 -0.08 0.10 0.03 0.04 -0.10 -0.04 0.04 6 1 -0.11 0.29 -0.14 0.00 -0.16 0.06 -0.05 -0.07 0.06 7 6 -0.08 -0.05 0.13 0.03 -0.06 0.10 0.22 -0.04 0.03 8 1 -0.19 -0.11 0.11 -0.03 -0.11 0.08 0.26 -0.08 0.03 9 6 0.02 0.06 -0.06 0.01 0.04 -0.07 0.02 0.01 -0.06 10 1 -0.05 -0.07 -0.03 0.04 -0.17 -0.10 0.04 -0.36 -0.09 11 1 0.01 -0.07 -0.12 0.05 -0.01 -0.11 -0.01 0.10 0.00 12 6 0.01 0.06 -0.02 -0.02 0.08 0.00 -0.07 0.07 0.02 13 1 -0.04 -0.15 0.03 0.03 -0.19 -0.04 0.14 -0.21 -0.15 14 1 -0.15 0.17 0.33 -0.10 0.22 0.38 0.03 0.19 0.31 15 1 0.06 -0.25 -0.11 0.06 -0.13 0.04 0.03 0.09 0.24 16 8 0.06 0.03 0.05 -0.10 -0.06 -0.07 0.05 0.01 0.04 17 8 -0.03 0.01 -0.02 0.01 -0.03 0.05 -0.01 0.03 -0.03 18 1 -0.01 0.00 0.02 -0.03 0.00 0.01 -0.04 0.00 0.00 19 8 -0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.02 -0.05 -0.06 20 8 0.03 0.01 0.00 -0.03 0.01 0.01 -0.07 0.00 0.01 22 23 24 A A A Frequencies -- 1000.2866 1047.4499 1068.9353 Red. masses -- 5.2924 3.4595 2.3265 Frc consts -- 3.1200 2.2363 1.5662 IR Inten -- 27.5660 16.1555 4.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.00 -0.06 0.06 0.00 -0.06 -0.05 0.08 2 1 -0.01 -0.08 0.19 0.08 -0.04 -0.08 0.18 -0.25 0.04 3 1 0.10 -0.21 0.31 -0.07 0.25 -0.26 -0.05 0.23 -0.22 4 1 -0.11 0.17 -0.05 0.14 -0.08 0.02 0.24 -0.23 0.11 5 6 0.01 0.09 -0.01 0.05 -0.07 -0.02 0.01 0.05 -0.08 6 1 -0.30 0.34 -0.08 0.33 -0.25 0.03 0.14 -0.02 -0.05 7 6 0.05 0.18 0.06 -0.16 -0.15 -0.05 -0.03 0.02 0.01 8 1 -0.15 0.13 0.02 -0.02 -0.21 -0.03 0.27 -0.18 0.04 9 6 -0.03 0.04 0.05 -0.04 -0.04 -0.01 -0.08 -0.01 0.09 10 1 -0.08 0.06 0.09 0.21 0.30 -0.14 0.16 0.04 -0.04 11 1 0.07 0.13 0.08 -0.19 -0.24 -0.04 0.04 -0.11 0.05 12 6 0.02 -0.10 -0.03 0.04 0.06 0.00 0.07 0.04 -0.08 13 1 0.02 0.09 -0.03 -0.11 0.01 0.13 -0.08 -0.20 0.05 14 1 0.10 -0.19 -0.29 -0.16 0.08 0.13 -0.20 0.14 0.26 15 1 -0.04 0.09 -0.03 0.04 -0.21 -0.16 0.12 -0.39 -0.24 16 8 -0.07 0.01 -0.07 0.03 -0.07 0.08 -0.02 0.13 -0.10 17 8 0.02 -0.05 0.05 0.00 0.09 -0.08 0.03 -0.11 0.10 18 1 -0.05 0.10 0.00 0.14 0.05 -0.08 -0.01 -0.01 0.00 19 8 0.28 -0.12 -0.16 0.23 0.10 0.03 -0.01 -0.01 -0.01 20 8 -0.29 0.04 0.11 -0.14 0.01 0.06 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1090.2084 1102.2971 1130.1395 Red. masses -- 2.7975 3.0133 2.0118 Frc consts -- 1.9590 2.1572 1.5139 IR Inten -- 11.3219 9.0189 12.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.03 -0.08 0.09 0.02 -0.03 0.01 2 1 -0.02 0.06 -0.10 0.07 -0.11 0.06 -0.03 0.00 0.06 3 1 -0.03 -0.01 -0.07 0.03 -0.05 0.04 0.04 -0.08 0.12 4 1 0.05 -0.13 0.07 0.12 -0.20 0.12 -0.04 0.01 0.01 5 6 0.02 0.01 -0.04 0.02 0.22 -0.05 -0.05 0.10 0.05 6 1 0.10 -0.07 -0.02 0.05 0.38 -0.09 -0.21 0.27 0.00 7 6 0.02 0.03 0.07 -0.04 0.13 -0.08 0.14 -0.11 0.03 8 1 0.17 -0.19 0.07 0.13 0.08 -0.07 0.30 0.00 0.06 9 6 -0.08 0.16 0.15 0.06 -0.14 0.04 -0.13 -0.02 -0.09 10 1 -0.21 0.21 0.24 0.25 -0.54 -0.09 0.15 0.51 -0.22 11 1 -0.10 0.32 0.44 -0.16 -0.21 -0.14 -0.15 0.03 0.19 12 6 0.03 -0.08 -0.18 -0.01 0.08 0.03 0.08 0.02 0.04 13 1 0.14 -0.35 -0.27 -0.02 -0.08 0.04 -0.19 0.22 0.27 14 1 0.04 -0.01 0.01 -0.06 0.15 0.23 -0.17 -0.06 -0.09 15 1 0.11 -0.21 -0.08 0.05 -0.12 0.02 -0.02 -0.11 -0.27 16 8 0.00 -0.12 0.09 -0.04 -0.17 0.05 -0.02 -0.05 0.00 17 8 0.00 0.08 -0.10 -0.02 0.07 -0.07 0.02 0.02 -0.02 18 1 -0.04 0.00 0.03 -0.03 0.01 0.02 0.00 -0.02 -0.01 19 8 -0.04 -0.05 -0.03 -0.02 -0.02 0.00 -0.03 0.02 -0.01 20 8 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1134.6981 1158.2871 1172.9196 Red. masses -- 1.7871 1.5001 2.3997 Frc consts -- 1.3557 1.1858 1.9451 IR Inten -- 4.7113 8.9928 5.2607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 -0.01 0.02 -0.02 -0.06 0.00 0.11 2 1 0.01 0.01 -0.04 -0.01 0.03 -0.03 0.16 -0.15 -0.10 3 1 -0.02 0.11 -0.08 -0.01 0.04 -0.04 -0.10 0.18 -0.26 4 1 0.02 0.07 -0.04 -0.02 0.06 -0.04 0.27 -0.34 0.18 5 6 0.06 -0.09 -0.01 0.03 -0.08 0.00 0.07 0.06 -0.16 6 1 0.02 -0.26 0.02 0.02 -0.19 0.02 0.17 0.11 -0.16 7 6 0.04 0.14 0.11 -0.02 0.09 0.02 -0.06 -0.03 0.17 8 1 0.03 0.21 0.11 -0.14 0.20 0.01 0.02 -0.06 0.17 9 6 -0.05 -0.01 0.03 -0.05 -0.10 -0.05 0.05 0.06 -0.16 10 1 0.39 0.24 -0.21 -0.06 -0.34 -0.05 -0.19 0.02 -0.03 11 1 -0.20 -0.48 -0.45 0.06 0.41 0.62 0.12 0.18 0.04 12 6 0.02 -0.02 0.02 0.07 0.05 0.04 -0.02 -0.06 0.09 13 1 -0.05 0.08 0.08 -0.14 0.11 0.21 0.00 0.30 0.07 14 1 -0.02 -0.07 -0.10 -0.15 0.02 0.04 0.10 -0.16 -0.25 15 1 -0.02 -0.02 -0.07 0.02 -0.15 -0.20 -0.13 0.28 0.06 16 8 -0.01 -0.01 0.04 0.00 0.01 0.02 0.00 -0.02 0.01 17 8 0.00 0.04 -0.02 0.02 0.01 -0.03 -0.02 -0.01 0.00 18 1 -0.12 -0.01 0.06 -0.06 0.01 0.04 -0.07 0.00 0.04 19 8 -0.04 -0.07 -0.06 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 20 8 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1186.9673 1291.9927 1315.5788 Red. masses -- 2.5308 1.3129 1.2973 Frc consts -- 2.1008 1.2913 1.3229 IR Inten -- 14.7623 0.5459 2.8615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 -0.09 0.02 -0.01 -0.06 0.00 0.00 0.00 2 1 0.14 -0.31 0.28 -0.05 0.02 0.12 0.00 0.00 0.00 3 1 0.07 0.42 0.01 0.06 -0.06 0.15 0.00 0.01 -0.01 4 1 0.13 0.43 -0.20 -0.08 0.11 -0.07 0.01 0.00 0.00 5 6 0.23 0.07 0.15 -0.05 0.02 0.07 0.02 -0.01 0.01 6 1 0.33 0.10 0.15 0.39 -0.18 0.14 -0.07 0.05 -0.01 7 6 0.00 -0.03 0.01 -0.10 0.02 0.02 -0.05 -0.01 0.02 8 1 -0.28 0.02 -0.02 0.75 -0.18 0.13 0.36 0.55 0.15 9 6 0.01 0.02 0.00 0.01 0.04 -0.03 0.07 -0.11 -0.01 10 1 -0.08 0.08 0.06 0.03 -0.21 -0.06 -0.25 0.51 0.23 11 1 0.01 0.11 0.04 0.05 0.02 0.01 0.05 0.00 0.10 12 6 -0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.04 0.03 -0.04 13 1 0.03 -0.02 -0.04 0.01 0.08 0.02 -0.02 -0.07 -0.05 14 1 0.03 0.00 -0.01 0.02 -0.06 -0.08 0.04 0.13 0.21 15 1 0.00 0.02 0.04 -0.03 0.03 -0.04 0.06 0.00 0.19 16 8 -0.10 -0.07 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.08 0.01 0.04 -0.13 0.00 0.06 19 8 -0.03 0.01 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.03 20 8 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1352.2471 1374.3125 1403.4452 Red. masses -- 1.2092 1.3697 1.2101 Frc consts -- 1.3028 1.5242 1.4043 IR Inten -- 4.5108 7.3617 64.6689 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.02 0.01 0.04 0.01 -0.01 0.01 2 1 -0.05 0.09 -0.07 -0.06 0.10 -0.22 -0.05 0.05 -0.05 3 1 -0.04 -0.01 -0.13 -0.03 0.17 -0.18 0.01 0.04 -0.03 4 1 -0.09 -0.03 0.03 0.04 0.13 0.01 -0.02 0.07 -0.01 5 6 -0.07 -0.08 0.02 0.08 -0.12 0.06 -0.01 -0.02 0.01 6 1 0.68 0.62 -0.06 -0.51 0.57 -0.12 0.12 0.05 0.00 7 6 0.02 -0.01 0.02 -0.05 0.03 -0.04 0.00 0.07 0.03 8 1 -0.14 0.26 0.03 0.36 -0.26 -0.01 0.03 -0.27 -0.01 9 6 -0.02 0.01 0.02 0.00 0.02 -0.01 0.02 -0.05 -0.03 10 1 0.05 -0.05 -0.02 0.02 -0.10 -0.03 -0.07 0.18 0.04 11 1 -0.01 0.00 -0.03 0.02 0.00 0.00 0.02 0.02 0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 13 1 0.00 -0.01 0.01 0.03 0.00 -0.02 -0.13 0.08 0.09 14 1 -0.03 -0.01 0.00 0.03 -0.03 -0.07 -0.05 0.06 0.17 15 1 0.00 -0.01 -0.03 -0.01 -0.03 -0.05 0.03 0.13 0.15 16 8 0.00 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.05 0.00 0.02 -0.04 0.01 0.02 0.77 -0.02 -0.37 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 37 38 39 A A A Frequencies -- 1407.8880 1418.0964 1422.3205 Red. masses -- 1.1816 1.4028 1.3493 Frc consts -- 1.3799 1.6621 1.6083 IR Inten -- 7.7769 3.8051 17.3264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.04 -0.13 0.07 2 1 0.05 -0.05 0.03 0.08 -0.07 0.04 -0.36 0.30 -0.36 3 1 -0.01 -0.03 0.03 -0.02 -0.05 0.04 0.10 0.41 -0.27 4 1 0.03 -0.06 0.01 0.05 -0.08 0.02 -0.08 0.51 -0.09 5 6 0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.06 -0.03 6 1 -0.08 -0.01 -0.01 -0.19 0.01 -0.02 0.03 -0.21 0.02 7 6 -0.02 -0.05 0.00 -0.03 -0.08 -0.02 0.00 -0.04 0.00 8 1 0.10 0.43 0.08 0.12 0.51 0.07 -0.02 0.21 0.03 9 6 -0.01 0.03 0.02 -0.03 0.09 0.05 0.00 0.02 0.01 10 1 0.04 -0.14 -0.03 0.12 -0.38 -0.07 0.02 -0.08 -0.01 11 1 0.00 -0.01 0.01 -0.03 -0.01 -0.04 0.00 -0.01 0.00 12 6 -0.03 0.04 0.07 0.06 -0.08 -0.07 0.00 -0.01 0.00 13 1 0.29 -0.17 -0.21 -0.24 0.21 0.19 0.01 0.01 -0.01 14 1 0.16 -0.09 -0.32 -0.23 0.03 0.27 -0.01 -0.01 0.00 15 1 -0.06 -0.31 -0.30 0.00 0.36 0.16 -0.01 0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.46 -0.01 -0.22 0.17 0.00 -0.08 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.7539 1493.8080 1495.0817 Red. masses -- 1.0428 1.0531 1.0428 Frc consts -- 1.3635 1.3846 1.3733 IR Inten -- 4.9099 4.7820 6.1638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.03 2 1 0.04 -0.02 -0.06 -0.05 0.02 0.13 -0.37 0.22 0.54 3 1 -0.02 -0.05 0.00 0.01 0.06 -0.07 0.16 0.44 -0.05 4 1 0.03 0.05 -0.01 -0.12 -0.08 0.02 -0.26 -0.42 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 6 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.03 -0.04 7 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.03 0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 9 6 -0.02 0.03 -0.01 -0.02 0.00 0.01 0.00 0.01 0.00 10 1 0.03 -0.09 -0.05 0.01 -0.02 -0.01 0.00 -0.02 0.00 11 1 -0.01 0.04 -0.03 0.00 -0.05 0.05 0.00 0.00 -0.01 12 6 -0.02 0.02 -0.03 -0.03 -0.05 -0.01 0.00 0.01 0.00 13 1 -0.38 0.03 0.30 0.15 0.63 -0.17 -0.07 -0.12 0.07 14 1 0.47 -0.02 -0.23 0.47 0.17 0.40 -0.04 -0.04 -0.10 15 1 0.31 -0.41 0.44 -0.05 -0.21 -0.21 0.04 0.00 0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1504.3587 1588.7553 3027.2643 Red. masses -- 1.0514 1.0583 1.0428 Frc consts -- 1.4020 1.5738 5.6307 IR Inten -- 6.7704 19.4755 11.8234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.23 0.19 -0.17 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.23 0.22 0.59 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.64 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 7 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 8 1 -0.03 0.01 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.10 9 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.12 0.08 -0.05 -0.01 0.00 -0.01 11 1 0.00 -0.01 0.01 -0.17 0.79 -0.55 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.04 13 1 0.01 0.06 -0.02 0.02 0.03 -0.02 -0.29 -0.01 -0.31 14 1 0.05 0.02 0.04 0.01 0.02 0.04 0.02 -0.33 0.13 15 1 0.00 -0.02 -0.02 -0.01 -0.02 -0.05 0.73 0.24 -0.30 16 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3039.9204 3061.2687 3063.7146 Red. masses -- 1.0837 1.0767 1.0438 Frc consts -- 5.9006 5.9451 5.7724 IR Inten -- 10.7546 15.5859 18.6537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.03 2 1 0.01 0.01 0.00 0.12 0.14 0.03 -0.31 -0.36 -0.07 3 1 -0.01 0.00 0.01 -0.16 0.06 0.05 0.46 -0.15 -0.15 4 1 0.00 0.00 -0.01 0.00 -0.10 -0.36 0.01 0.14 0.56 5 6 0.00 0.00 0.02 0.01 -0.01 -0.07 0.00 -0.01 -0.03 6 1 0.01 -0.05 -0.26 -0.06 0.16 0.84 -0.03 0.08 0.39 7 6 0.01 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 -0.14 -0.11 0.94 -0.04 -0.03 0.22 -0.02 -0.01 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.08 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3097.5136 3119.2602 3139.2382 Red. masses -- 1.0929 1.0871 1.1001 Frc consts -- 6.1783 6.2317 6.3876 IR Inten -- 7.6527 10.9908 20.7754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 0.00 0.04 0.00 0.01 -0.03 9 6 0.01 0.00 0.01 -0.04 0.01 -0.07 0.01 0.00 0.03 10 1 -0.09 0.01 -0.14 0.46 -0.06 0.79 -0.18 0.02 -0.31 11 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.07 -0.04 -0.02 -0.01 -0.03 0.02 0.03 -0.06 0.05 13 1 0.50 0.00 0.58 -0.03 -0.01 -0.03 -0.32 -0.02 -0.35 14 1 -0.05 0.30 -0.12 -0.03 0.34 -0.13 -0.07 0.74 -0.28 15 1 0.45 0.14 -0.20 0.12 0.03 -0.05 0.09 0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3142.5283 3155.1594 3834.2529 Red. masses -- 1.1018 1.1030 1.0684 Frc consts -- 6.4110 6.4694 9.2542 IR Inten -- 17.3003 7.5440 41.5073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 -0.09 -0.03 0.00 0.00 0.00 0.00 2 1 0.26 0.30 0.04 0.48 0.58 0.11 0.00 0.00 0.00 3 1 -0.51 0.16 0.14 0.58 -0.20 -0.18 0.00 0.00 0.00 4 1 0.02 0.17 0.70 -0.01 0.01 0.07 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.02 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 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.33 -0.83 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 -0.02 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 971.477031312.449411979.75381 X 0.98179 -0.18985 0.00611 Y 0.18982 0.98181 0.00443 Z -0.00684 -0.00319 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08916 0.06599 0.04375 Rotational constants (GHZ): 1.85773 1.37509 0.91160 1 imaginary frequencies ignored. Zero-point vibrational energy 418448.7 (Joules/Mol) 100.01164 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.90 148.58 194.53 273.51 282.02 (Kelvin) 295.82 314.31 379.94 420.20 468.26 619.01 675.80 721.36 747.67 816.30 882.96 1190.15 1279.71 1311.43 1353.03 1439.19 1507.04 1537.96 1568.56 1585.96 1626.02 1632.58 1666.51 1687.57 1707.78 1858.89 1892.82 1945.58 1977.33 2019.24 2025.63 2040.32 2046.40 2143.42 2149.25 2151.09 2164.43 2285.86 4355.55 4373.76 4404.48 4408.00 4456.63 4487.91 4516.66 4521.39 4539.56 5516.63 Zero-point correction= 0.159379 (Hartree/Particle) Thermal correction to Energy= 0.169860 Thermal correction to Enthalpy= 0.170804 Thermal correction to Gibbs Free Energy= 0.122553 Sum of electronic and zero-point Energies= -497.659365 Sum of electronic and thermal Energies= -497.648884 Sum of electronic and thermal Enthalpies= -497.647939 Sum of electronic and thermal Free Energies= -497.696190 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.589 37.594 101.552 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.314 Vibrational 104.811 31.632 30.247 Vibration 1 0.593 1.984 5.936 Vibration 2 0.605 1.947 3.392 Vibration 3 0.613 1.918 2.871 Vibration 4 0.633 1.854 2.227 Vibration 5 0.636 1.845 2.170 Vibration 6 0.640 1.832 2.082 Vibration 7 0.646 1.813 1.972 Vibration 8 0.671 1.739 1.635 Vibration 9 0.687 1.689 1.462 Vibration 10 0.710 1.625 1.283 Vibration 11 0.791 1.404 0.858 Vibration 12 0.827 1.317 0.738 Vibration 13 0.857 1.247 0.655 Vibration 14 0.875 1.206 0.611 Vibration 15 0.923 1.102 0.509 Vibration 16 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.426206D-56 -56.370381 -129.797598 Total V=0 0.868104D+17 16.938572 39.002503 Vib (Bot) 0.607305D-70 -70.216593 -161.679681 Vib (Bot) 1 0.728397D+01 0.862368 1.985676 Vib (Bot) 2 0.198605D+01 0.297991 0.686150 Vib (Bot) 3 0.150584D+01 0.177779 0.409352 Vib (Bot) 4 0.105278D+01 0.022339 0.051438 Vib (Bot) 5 0.101877D+01 0.008078 0.018600 Vib (Bot) 6 0.967692D+00 -0.014263 -0.032841 Vib (Bot) 7 0.906046D+00 -0.042850 -0.098665 Vib (Bot) 8 0.734040D+00 -0.134280 -0.309192 Vib (Bot) 9 0.654048D+00 -0.184391 -0.424575 Vib (Bot) 10 0.575694D+00 -0.239808 -0.552179 Vib (Bot) 11 0.404909D+00 -0.392643 -0.904093 Vib (Bot) 12 0.359196D+00 -0.444668 -1.023887 Vib (Bot) 13 0.327406D+00 -0.484913 -1.116554 Vib (Bot) 14 0.310716D+00 -0.507636 -1.168875 Vib (Bot) 15 0.271977D+00 -0.565468 -1.302038 Vib (Bot) 16 0.239882D+00 -0.620002 -1.427608 Vib (V=0) 0.123697D+04 3.092359 7.120420 Vib (V=0) 1 0.780111D+01 0.892156 2.054266 Vib (V=0) 2 0.254803D+01 0.406204 0.935319 Vib (V=0) 3 0.208668D+01 0.319456 0.735575 Vib (V=0) 4 0.166548D+01 0.221540 0.510116 Vib (V=0) 5 0.163486D+01 0.213480 0.491555 Vib (V=0) 6 0.158923D+01 0.201188 0.463251 Vib (V=0) 7 0.153485D+01 0.186067 0.428434 Vib (V=0) 8 0.138815D+01 0.142437 0.327973 Vib (V=0) 9 0.132327D+01 0.121649 0.280108 Vib (V=0) 10 0.126251D+01 0.101235 0.233103 Vib (V=0) 11 0.114339D+01 0.058195 0.133998 Vib (V=0) 12 0.111565D+01 0.047527 0.109435 Vib (V=0) 13 0.109766D+01 0.040467 0.093179 Vib (V=0) 14 0.108868D+01 0.036900 0.084966 Vib (V=0) 15 0.106918D+01 0.029053 0.066897 Vib (V=0) 16 0.105457D+01 0.023074 0.053129 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.568734D+06 5.754910 13.251169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000364 0.000000573 -0.000000271 2 1 0.000000684 0.000000388 -0.000000050 3 1 0.000000708 0.000000881 -0.000000102 4 1 0.000000585 0.000000594 -0.000000139 5 6 0.000001618 0.000001617 0.000000309 6 1 -0.000000143 0.000000577 -0.000000195 7 6 -0.000000928 -0.000002257 -0.000002377 8 1 0.000000691 0.000000446 0.000000306 9 6 -0.000005684 0.000000190 0.000003456 10 1 -0.000000715 -0.000000757 -0.000000111 11 1 0.000003526 0.000000955 -0.000002604 12 6 -0.000002232 -0.000000817 0.000000318 13 1 -0.000000411 -0.000000123 0.000000075 14 1 -0.000000738 -0.000000338 -0.000000035 15 1 -0.000000440 -0.000000451 -0.000000054 16 8 -0.000001017 0.000004152 -0.000002983 17 8 0.000002624 -0.000004518 0.000002756 18 1 -0.000000211 -0.000000413 0.000000324 19 8 0.000002979 -0.000000117 0.000000763 20 8 -0.000001260 -0.000000582 0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005684 RMS 0.000001673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013289 RMS 0.000003432 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17905 0.00055 0.00219 0.00286 0.00440 Eigenvalues --- 0.01020 0.01070 0.02599 0.03538 0.03864 Eigenvalues --- 0.04375 0.04495 0.04542 0.05628 0.05693 Eigenvalues --- 0.05749 0.06343 0.06993 0.07086 0.09765 Eigenvalues --- 0.11588 0.12137 0.12577 0.13491 0.14328 Eigenvalues --- 0.14898 0.15092 0.16494 0.18607 0.19039 Eigenvalues --- 0.19405 0.22556 0.25108 0.25971 0.27759 Eigenvalues --- 0.29551 0.30570 0.31313 0.31884 0.32735 Eigenvalues --- 0.33141 0.34093 0.34216 0.34227 0.34559 Eigenvalues --- 0.34629 0.34756 0.35003 0.35237 0.42794 Eigenvalues --- 0.52715 0.56282 0.73919 1.66363 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D26 1 -0.94766 0.17608 0.07413 0.06240 -0.06110 D25 D31 D35 D21 A20 1 0.06099 -0.06081 0.06037 -0.05756 0.05649 Angle between quadratic step and forces= 87.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020096 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 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R2 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R3 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R4 2.85495 0.00000 0.00000 0.00000 0.00000 2.85495 R5 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R6 2.93723 0.00001 0.00000 0.00000 0.00000 2.93723 R7 2.66958 0.00000 0.00000 0.00000 0.00000 2.66958 R8 2.06818 0.00000 0.00000 0.00000 0.00000 2.06817 R9 2.85233 0.00000 0.00000 0.00000 0.00000 2.85233 R10 2.68288 0.00000 0.00000 0.00000 0.00000 2.68288 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R13 2.24059 0.00000 0.00000 0.00003 0.00003 2.24062 R14 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R15 2.05703 0.00000 0.00000 0.00000 0.00000 2.05703 R16 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R17 2.62086 0.00000 0.00000 -0.00002 -0.00002 2.62084 R18 1.81856 0.00000 0.00000 0.00000 0.00000 1.81856 R19 2.69353 0.00000 0.00000 0.00000 0.00000 2.69353 A1 1.90129 0.00000 0.00000 0.00000 0.00000 1.90129 A2 1.89698 0.00000 0.00000 0.00000 0.00000 1.89698 A3 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A4 1.89855 0.00000 0.00000 0.00000 0.00000 1.89855 A5 1.92908 0.00000 0.00000 0.00000 0.00000 1.92908 A6 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A7 1.94491 0.00000 0.00000 0.00000 0.00000 1.94491 A8 1.96590 -0.00001 0.00000 0.00000 0.00000 1.96590 A9 1.87939 0.00000 0.00000 0.00000 0.00000 1.87939 A10 1.88710 0.00000 0.00000 0.00001 0.00001 1.88711 A11 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A12 1.88451 0.00001 0.00000 -0.00001 -0.00001 1.88450 A13 1.88430 0.00000 0.00000 -0.00001 -0.00001 1.88429 A14 1.97509 0.00001 0.00000 0.00000 0.00000 1.97509 A15 1.80931 0.00000 0.00000 0.00001 0.00001 1.80932 A16 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A17 1.89838 0.00000 0.00000 0.00001 0.00001 1.89839 A18 1.97260 0.00000 0.00000 0.00000 0.00000 1.97260 A19 1.96922 0.00000 0.00000 -0.00002 -0.00002 1.96920 A20 2.05289 0.00000 0.00000 0.00001 0.00001 2.05290 A21 2.01852 0.00000 0.00000 -0.00001 -0.00001 2.01851 A22 1.93503 0.00000 0.00000 0.00000 0.00000 1.93504 A23 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A24 1.92201 0.00000 0.00000 0.00000 0.00000 1.92201 A25 1.89077 0.00000 0.00000 0.00000 0.00000 1.89077 A26 1.87681 0.00000 0.00000 0.00000 0.00000 1.87681 A27 1.88842 0.00000 0.00000 0.00000 0.00000 1.88842 A28 1.88687 0.00001 0.00000 0.00000 0.00000 1.88687 A29 1.74150 0.00001 0.00000 0.00001 0.00001 1.74151 A30 1.87924 0.00000 0.00000 0.00000 0.00000 1.87925 A31 1.77073 0.00000 0.00000 0.00001 0.00001 1.77074 D1 -1.15101 0.00000 0.00000 0.00002 0.00002 -1.15099 D2 0.97343 0.00000 0.00000 0.00003 0.00003 0.97346 D3 3.04930 0.00000 0.00000 0.00001 0.00001 3.04932 D4 0.94312 0.00000 0.00000 0.00002 0.00002 0.94314 D5 3.06757 0.00000 0.00000 0.00003 0.00003 3.06760 D6 -1.13975 0.00000 0.00000 0.00002 0.00002 -1.13973 D7 3.04461 0.00000 0.00000 0.00002 0.00002 3.04463 D8 -1.11413 0.00000 0.00000 0.00003 0.00003 -1.11410 D9 0.96174 0.00000 0.00000 0.00001 0.00001 0.96175 D10 0.65831 0.00000 0.00000 0.00016 0.00016 0.65847 D11 2.78623 0.00000 0.00000 0.00016 0.00016 2.78639 D12 -1.35358 0.00000 0.00000 0.00015 0.00015 -1.35342 D13 2.81520 0.00000 0.00000 0.00017 0.00017 2.81538 D14 -1.34006 0.00000 0.00000 0.00016 0.00016 -1.33990 D15 0.80332 0.00000 0.00000 0.00016 0.00016 0.80348 D16 -1.41457 0.00000 0.00000 0.00017 0.00017 -1.41440 D17 0.71335 0.00000 0.00000 0.00016 0.00016 0.71351 D18 2.85673 0.00000 0.00000 0.00016 0.00016 2.85689 D19 2.93726 -0.00001 0.00000 -0.00002 -0.00002 2.93724 D20 0.82618 0.00000 0.00000 -0.00003 -0.00003 0.82616 D21 -1.21872 -0.00001 0.00000 -0.00003 -0.00003 -1.21875 D22 1.75927 0.00000 0.00000 -0.00026 -0.00026 1.75901 D23 -2.10447 0.00000 0.00000 -0.00029 -0.00029 -2.10476 D24 -2.41549 0.00000 0.00000 -0.00027 -0.00027 -2.41576 D25 0.00396 0.00000 0.00000 -0.00030 -0.00030 0.00366 D26 -0.29068 0.00000 0.00000 -0.00026 -0.00026 -0.29094 D27 2.12877 0.00000 0.00000 -0.00029 -0.00029 2.12847 D28 2.92578 -0.00001 0.00000 0.00007 0.00007 2.92584 D29 0.92393 0.00000 0.00000 0.00007 0.00007 0.92399 D30 -1.21239 0.00001 0.00000 0.00007 0.00007 -1.21232 D31 0.94009 0.00000 0.00000 -0.00002 -0.00002 0.94007 D32 3.05013 0.00000 0.00000 -0.00002 -0.00002 3.05011 D33 -1.13486 0.00000 0.00000 -0.00002 -0.00002 -1.13488 D34 -2.94361 0.00000 0.00000 -0.00006 -0.00006 -2.94366 D35 -0.83356 0.00000 0.00000 -0.00005 -0.00005 -0.83362 D36 1.26463 0.00000 0.00000 -0.00005 -0.00005 1.26457 D37 0.97978 0.00000 0.00000 -0.00002 -0.00002 0.97976 D38 1.97625 0.00000 0.00000 -0.00016 -0.00016 1.97609 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-5.802343D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5108 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5543 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4127 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5094 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4197 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5015 -DE/DX = 0.0 ! ! R13 R(11,17) 1.1857 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0946 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3869 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9623 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4254 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6891 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4559 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7791 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5282 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4127 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4351 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.6377 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.6812 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.1229 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8783 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.9745 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9624 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.1644 -DE/DX = 0.0 ! ! A15 A(5,7,19) 103.666 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9447 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.7693 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.0219 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.8279 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.6217 -DE/DX = 0.0 ! ! A21 A(10,9,12) 115.6528 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.8691 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.6485 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.1232 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.3331 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.5335 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.1984 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1095 -DE/DX = 0.0 ! ! A29 A(11,17,16) 99.7803 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.6726 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.4556 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -65.9481 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 55.7735 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 174.7121 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 54.037 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 175.7586 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -65.3029 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.4434 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -63.835 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 55.1036 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 37.7184 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 159.6393 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -77.5542 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 161.2992 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -76.78 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 46.0266 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -81.0489 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 40.8719 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 163.6785 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.2928 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.3368 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.8276 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 100.7988 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -120.5771 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -138.3974 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 0.2268 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -16.6547 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) 121.9694 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 167.6347 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 52.937 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -69.4646 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 53.863 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 174.7596 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -65.0229 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -168.6562 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -47.7596 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 72.4579 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 56.137 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 18:39:32 2017.