Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136844/Gau-41380.inp" -scrdir="/scratch/8136844/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 41392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-1ts37.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 2.43414 -0.67779 -0.53757 1 2.33309 -1.43018 0.24967 1 2.53574 -1.20045 -1.49522 1 3.34389 -0.0954 -0.36338 6 1.22487 0.24404 -0.58369 1 1.33183 0.99339 -1.38014 6 -0.13708 -0.4869 -0.75525 1 -0.10196 -1.04439 -1.70632 6 -1.27945 0.5071 -0.7708 1 -1.22444 1.15053 -1.65577 1 -0.72658 1.40833 0.1305 6 -2.67563 0.073 -0.40508 1 -2.70945 -0.39606 0.57986 1 -3.36328 0.92527 -0.42331 1 -3.04484 -0.66368 -1.13771 8 1.17548 0.93748 0.67841 8 0.21425 1.98469 0.58023 1 0.21061 -0.52321 1.74814 8 -0.28048 -1.54623 0.19784 8 -0.60746 -1.01105 1.51453 Add virtual bond connecting atoms O17 and H11 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0988 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5552 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4409 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.103 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5144 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4322 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5071 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.1915 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4249 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9807 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4584 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0307 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1721 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4239 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4177 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6497 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0739 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9681 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.499 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 106.9967 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0158 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0616 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.0255 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7459 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.6865 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.2183 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2994 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.7219 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 114.633 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.85 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 120.4822 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 114.3111 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.8056 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.6993 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 109.9623 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.2677 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.5838 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.3733 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.4493 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 101.7233 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 110.5992 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 102.1561 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.7094 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -55.7851 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.6236 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.1606 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 63.7638 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -177.8275 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 59.0263 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.0494 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -58.6407 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -60.114 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 179.2088 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 50.5612 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 64.8461 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -55.8311 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 175.5213 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -178.5064 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 60.8163 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -67.8312 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 169.2305 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 49.6748 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -67.6017 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 65.9255 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -156.7353 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -53.2214 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 84.1178 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -167.2951 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -29.9559 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 76.5438 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -168.9695 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -49.9618 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 55.2206 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 177.3012 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -64.2188 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -168.7988 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -46.7182 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 71.7617 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 49.7076 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -66.3541 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 2.434135 -0.677787 -0.537574 2 1 0 2.333094 -1.430182 0.249667 3 1 0 2.535739 -1.200452 -1.495216 4 1 0 3.343887 -0.095399 -0.363380 5 6 0 1.224866 0.244043 -0.583689 6 1 0 1.331831 0.993391 -1.380141 7 6 0 -0.137077 -0.486902 -0.755247 8 1 0 -0.101959 -1.044391 -1.706320 9 6 0 -1.279448 0.507098 -0.770796 10 1 0 -1.224440 1.150527 -1.655769 11 1 0 -0.726581 1.408332 0.130497 12 6 0 -2.675625 0.073004 -0.405080 13 1 0 -2.709445 -0.396055 0.579860 14 1 0 -3.363281 0.925267 -0.423311 15 1 0 -3.044843 -0.663678 -1.137714 16 8 0 1.175476 0.937478 0.678410 17 8 0 0.214245 1.984685 0.580230 18 1 0 0.210611 -0.523205 1.748138 19 8 0 -0.280477 -1.546229 0.197836 20 8 0 -0.607459 -1.011046 1.514525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093643 0.000000 3 H 1.095710 1.771569 0.000000 4 H 1.094152 1.783024 1.776316 0.000000 5 C 1.521259 2.173863 2.153099 2.157315 0.000000 6 H 2.172056 3.087476 2.505112 2.503525 1.098772 7 C 2.587460 2.828670 2.863678 3.524762 1.555185 8 H 2.816405 3.147094 2.650730 3.818105 2.163522 9 C 3.905002 4.224317 4.242188 4.680194 2.525034 10 H 4.240078 4.790281 4.437547 4.908382 2.823149 11 H 3.845561 4.175281 4.482346 4.367360 2.381969 12 C 5.166323 5.270249 5.474340 6.022012 3.908323 13 H 5.271095 5.158066 5.697802 6.133753 4.152394 14 H 6.016051 6.200784 6.361297 6.784648 4.641215 15 H 5.511766 5.606653 5.617725 6.460527 4.400150 16 O 2.381579 2.670152 3.338519 2.618047 1.440897 17 O 3.642273 4.032383 4.454426 3.874507 2.325058 18 H 3.192559 2.751901 4.047744 3.802492 2.656087 19 O 2.943491 2.616659 3.304097 3.944095 2.466153 20 O 3.684218 3.228373 4.355928 4.469684 3.055350 6 7 8 9 10 6 H 0.000000 7 C 2.177028 0.000000 8 H 2.512907 1.102981 0.000000 9 C 2.725172 1.514361 2.160741 0.000000 10 H 2.575885 2.162053 2.465803 1.095538 0.000000 11 H 2.586748 2.173469 3.127283 1.389321 1.872184 12 C 4.225821 2.623040 3.092823 1.507148 2.198003 13 H 4.701497 2.899628 3.527881 2.164451 3.097611 14 H 4.792102 3.537343 4.020185 2.153595 2.478777 15 H 4.686142 2.938134 3.021394 2.149876 2.621753 16 O 2.065237 2.409777 3.353592 2.883067 3.354606 17 O 2.464694 2.831196 3.808359 2.497930 2.786633 18 H 3.652852 2.527675 3.507508 3.102713 4.055531 19 O 3.396942 1.432168 1.977251 2.480392 3.405791 20 O 4.019665 2.376521 3.260442 2.824716 3.886364 11 12 13 14 15 11 H 0.000000 12 C 2.422543 0.000000 13 H 2.718361 1.091452 0.000000 14 H 2.737196 1.095242 1.783184 0.000000 15 H 3.357964 1.102622 1.770360 1.771022 0.000000 16 O 2.034633 4.092951 4.108605 4.670573 4.865501 17 O 1.191468 3.602320 3.770396 3.863697 4.537269 18 H 2.688108 3.649955 3.147661 4.425603 4.352684 19 O 2.988808 2.953330 2.714540 3.999725 3.194418 20 O 2.789823 3.022806 2.381209 3.885752 3.618823 16 17 18 19 20 16 O 0.000000 17 O 1.424867 0.000000 18 H 2.051555 2.766502 0.000000 19 O 2.918827 3.585851 1.921245 0.000000 20 O 2.770323 3.243842 0.980715 1.458427 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 2.434135 -0.677787 -0.537574 2 1 0 2.333094 -1.430182 0.249667 3 1 0 2.535739 -1.200452 -1.495216 4 1 0 3.343887 -0.095400 -0.363380 5 6 0 1.224866 0.244043 -0.583689 6 1 0 1.331831 0.993391 -1.380141 7 6 0 -0.137077 -0.486902 -0.755247 8 1 0 -0.101959 -1.044391 -1.706320 9 6 0 -1.279448 0.507098 -0.770796 10 1 0 -1.224440 1.150527 -1.655769 11 1 0 -0.726581 1.408332 0.130497 12 6 0 -2.675625 0.073005 -0.405080 13 1 0 -2.709445 -0.396054 0.579860 14 1 0 -3.363281 0.925268 -0.423311 15 1 0 -3.044843 -0.663677 -1.137714 16 8 0 1.175476 0.937478 0.678410 17 8 0 0.214245 1.984685 0.580230 18 1 0 0.210611 -0.523205 1.748138 19 8 0 -0.280477 -1.546229 0.197836 20 8 0 -0.607459 -1.011046 1.514525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0847728 1.3698537 1.1626193 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 522.6408252297 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 = 522.6283146671 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-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) = -497.816589070 A.U. after 19 cycles NFock= 19 Conv=0.48D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 0.97537935D+02 **** Warning!!: The largest beta MO coefficient is 0.95575381D+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= 1.91D-01 1.12D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.72D-03 1.84D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.96D-04 5.04D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.85D-06 6.97D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-07 4.16D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-09 3.62D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.27D-11 3.84D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-13 3.89D-08. 19 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-14 9.29D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.43D-14 5.66D-09. 14 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.59D-14 1.13D-08. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-14 8.07D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D-15 3.87D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-14 7.15D-09. 1 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 516 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 -- -19.33171 -19.32207 -19.31547 -19.30768 -10.36949 Alpha occ. eigenvalues -- -10.36622 -10.33056 -10.29718 -10.29204 -1.24042 Alpha occ. eigenvalues -- -1.22014 -1.02666 -1.00192 -0.90949 -0.85932 Alpha occ. eigenvalues -- -0.80371 -0.71216 -0.70855 -0.65120 -0.60553 Alpha occ. eigenvalues -- -0.59522 -0.57308 -0.55464 -0.54111 -0.52411 Alpha occ. eigenvalues -- -0.50966 -0.50463 -0.48910 -0.48224 -0.46375 Alpha occ. eigenvalues -- -0.45798 -0.44843 -0.44305 -0.39529 -0.37089 Alpha occ. eigenvalues -- -0.35373 -0.31347 Alpha virt. eigenvalues -- 0.02443 0.03236 0.03869 0.04105 0.05341 Alpha virt. eigenvalues -- 0.05468 0.05535 0.06480 0.06890 0.07563 Alpha virt. eigenvalues -- 0.07796 0.08863 0.09609 0.10363 0.10828 Alpha virt. eigenvalues -- 0.11104 0.11413 0.11955 0.12203 0.12461 Alpha virt. eigenvalues -- 0.13130 0.13322 0.14103 0.14432 0.14686 Alpha virt. eigenvalues -- 0.15578 0.15977 0.16689 0.17825 0.18052 Alpha virt. eigenvalues -- 0.18452 0.18982 0.19386 0.20189 0.20708 Alpha virt. eigenvalues -- 0.21113 0.21803 0.22657 0.22848 0.23186 Alpha virt. eigenvalues -- 0.23512 0.23571 0.23805 0.24354 0.24688 Alpha virt. eigenvalues -- 0.25249 0.26115 0.26316 0.26794 0.27623 Alpha virt. eigenvalues -- 0.28221 0.28575 0.28658 0.29669 0.30201 Alpha virt. eigenvalues -- 0.30725 0.31671 0.32069 0.32754 0.33357 Alpha virt. eigenvalues -- 0.33859 0.33941 0.34885 0.35146 0.36054 Alpha virt. eigenvalues -- 0.36414 0.36939 0.37485 0.37800 0.37964 Alpha virt. eigenvalues -- 0.38760 0.38844 0.39199 0.39685 0.40209 Alpha virt. eigenvalues -- 0.40532 0.40694 0.41138 0.41874 0.42175 Alpha virt. eigenvalues -- 0.43249 0.43558 0.44071 0.44267 0.45178 Alpha virt. eigenvalues -- 0.45469 0.45888 0.46455 0.46961 0.47406 Alpha virt. eigenvalues -- 0.48137 0.48389 0.48725 0.49707 0.50119 Alpha virt. eigenvalues -- 0.50346 0.51614 0.52035 0.52328 0.52838 Alpha virt. eigenvalues -- 0.53265 0.53661 0.54395 0.54748 0.55722 Alpha virt. eigenvalues -- 0.56166 0.56410 0.56622 0.57204 0.57749 Alpha virt. eigenvalues -- 0.58067 0.58373 0.58624 0.59898 0.60837 Alpha virt. eigenvalues -- 0.61462 0.62069 0.62370 0.63195 0.64335 Alpha virt. eigenvalues -- 0.64638 0.65793 0.67464 0.67623 0.69185 Alpha virt. eigenvalues -- 0.69415 0.70595 0.71818 0.72687 0.73367 Alpha virt. eigenvalues -- 0.74311 0.74950 0.75945 0.76431 0.77117 Alpha virt. eigenvalues -- 0.77434 0.77970 0.78133 0.79609 0.80295 Alpha virt. eigenvalues -- 0.80959 0.81419 0.82168 0.82712 0.83842 Alpha virt. eigenvalues -- 0.84621 0.85071 0.86146 0.87047 0.87426 Alpha virt. eigenvalues -- 0.88043 0.88539 0.88694 0.89399 0.89850 Alpha virt. eigenvalues -- 0.90952 0.91776 0.91983 0.92601 0.93049 Alpha virt. eigenvalues -- 0.94054 0.94841 0.95276 0.95984 0.96618 Alpha virt. eigenvalues -- 0.97034 0.97557 0.97881 0.98876 0.99166 Alpha virt. eigenvalues -- 0.99502 1.00498 1.01054 1.01843 1.02537 Alpha virt. eigenvalues -- 1.02821 1.03456 1.04325 1.05000 1.05365 Alpha virt. eigenvalues -- 1.06268 1.06659 1.07166 1.08103 1.09212 Alpha virt. eigenvalues -- 1.09532 1.10702 1.10857 1.11823 1.12272 Alpha virt. eigenvalues -- 1.12581 1.13937 1.14013 1.14412 1.15748 Alpha virt. eigenvalues -- 1.16521 1.16942 1.17831 1.18300 1.19280 Alpha virt. eigenvalues -- 1.20362 1.20569 1.20980 1.22457 1.23004 Alpha virt. eigenvalues -- 1.23934 1.24207 1.25693 1.26223 1.27043 Alpha virt. eigenvalues -- 1.27591 1.28272 1.28452 1.29876 1.30877 Alpha virt. eigenvalues -- 1.31898 1.32367 1.33284 1.33479 1.34268 Alpha virt. eigenvalues -- 1.35091 1.35997 1.37306 1.38275 1.38822 Alpha virt. eigenvalues -- 1.39967 1.40570 1.41376 1.42036 1.42978 Alpha virt. eigenvalues -- 1.43293 1.44049 1.45298 1.45657 1.46646 Alpha virt. eigenvalues -- 1.47877 1.49771 1.50657 1.51100 1.52303 Alpha virt. eigenvalues -- 1.52378 1.54110 1.54202 1.54658 1.55002 Alpha virt. eigenvalues -- 1.55315 1.56039 1.56744 1.57290 1.58017 Alpha virt. eigenvalues -- 1.59021 1.59841 1.61021 1.61294 1.61699 Alpha virt. eigenvalues -- 1.62165 1.62797 1.63536 1.64588 1.65208 Alpha virt. eigenvalues -- 1.66058 1.66989 1.67667 1.68478 1.70127 Alpha virt. eigenvalues -- 1.70889 1.71552 1.71968 1.72350 1.72644 Alpha virt. eigenvalues -- 1.73947 1.74803 1.75997 1.76658 1.76989 Alpha virt. eigenvalues -- 1.77418 1.78930 1.79381 1.80419 1.81316 Alpha virt. eigenvalues -- 1.82442 1.83380 1.83685 1.84552 1.85363 Alpha virt. eigenvalues -- 1.85878 1.86721 1.88046 1.88502 1.88941 Alpha virt. eigenvalues -- 1.90380 1.90907 1.92154 1.94648 1.94999 Alpha virt. eigenvalues -- 1.96069 1.98272 1.98587 1.99377 2.00476 Alpha virt. eigenvalues -- 2.02786 2.04584 2.04748 2.05734 2.06902 Alpha virt. eigenvalues -- 2.07381 2.09060 2.09637 2.10618 2.11285 Alpha virt. eigenvalues -- 2.11954 2.13109 2.13887 2.14825 2.16093 Alpha virt. eigenvalues -- 2.18042 2.18688 2.20020 2.20599 2.21243 Alpha virt. eigenvalues -- 2.21860 2.23487 2.24448 2.25299 2.27130 Alpha virt. eigenvalues -- 2.27783 2.28553 2.32039 2.33070 2.33901 Alpha virt. eigenvalues -- 2.34894 2.36817 2.38946 2.40285 2.41438 Alpha virt. eigenvalues -- 2.43318 2.44414 2.45105 2.46828 2.47984 Alpha virt. eigenvalues -- 2.49393 2.49746 2.50755 2.54145 2.56886 Alpha virt. eigenvalues -- 2.57328 2.58129 2.60753 2.62219 2.63505 Alpha virt. eigenvalues -- 2.65167 2.67787 2.68422 2.68616 2.71440 Alpha virt. eigenvalues -- 2.72037 2.74201 2.74793 2.76503 2.78606 Alpha virt. eigenvalues -- 2.80917 2.83065 2.83717 2.84142 2.85338 Alpha virt. eigenvalues -- 2.87832 2.90593 2.91796 2.92177 2.93711 Alpha virt. eigenvalues -- 2.94602 2.97360 2.99197 3.01318 3.02635 Alpha virt. eigenvalues -- 3.04948 3.06671 3.07783 3.09855 3.12987 Alpha virt. eigenvalues -- 3.14877 3.17035 3.18015 3.21648 3.22728 Alpha virt. eigenvalues -- 3.24459 3.25298 3.26355 3.26913 3.28193 Alpha virt. eigenvalues -- 3.28625 3.32317 3.33392 3.34687 3.37133 Alpha virt. eigenvalues -- 3.38670 3.39299 3.40718 3.42041 3.44451 Alpha virt. eigenvalues -- 3.44998 3.45713 3.47424 3.48096 3.49139 Alpha virt. eigenvalues -- 3.50281 3.50654 3.52199 3.52235 3.55102 Alpha virt. eigenvalues -- 3.56979 3.57762 3.58593 3.59185 3.59756 Alpha virt. eigenvalues -- 3.62284 3.62849 3.63526 3.65512 3.67710 Alpha virt. eigenvalues -- 3.69234 3.71466 3.72317 3.73277 3.74415 Alpha virt. eigenvalues -- 3.75072 3.75895 3.76607 3.78660 3.79962 Alpha virt. eigenvalues -- 3.81091 3.82546 3.83834 3.84955 3.87697 Alpha virt. eigenvalues -- 3.88583 3.89884 3.92530 3.92956 3.94410 Alpha virt. eigenvalues -- 3.96140 3.96302 3.97779 3.97939 4.00378 Alpha virt. eigenvalues -- 4.00793 4.01797 4.02233 4.03726 4.04245 Alpha virt. eigenvalues -- 4.05741 4.07715 4.09567 4.10092 4.12177 Alpha virt. eigenvalues -- 4.13665 4.15750 4.16092 4.16421 4.17125 Alpha virt. eigenvalues -- 4.19499 4.21138 4.22512 4.23560 4.26913 Alpha virt. eigenvalues -- 4.27094 4.28413 4.30087 4.31835 4.32576 Alpha virt. eigenvalues -- 4.35484 4.37386 4.38982 4.40435 4.43072 Alpha virt. eigenvalues -- 4.43962 4.44864 4.45921 4.47013 4.47484 Alpha virt. eigenvalues -- 4.51516 4.52621 4.53370 4.55512 4.56405 Alpha virt. eigenvalues -- 4.58391 4.58837 4.60424 4.60860 4.61327 Alpha virt. eigenvalues -- 4.64627 4.65921 4.66431 4.68586 4.69505 Alpha virt. eigenvalues -- 4.70799 4.74318 4.75113 4.77697 4.80325 Alpha virt. eigenvalues -- 4.81409 4.84996 4.85402 4.86940 4.88402 Alpha virt. eigenvalues -- 4.90199 4.90993 4.92893 4.95401 4.97006 Alpha virt. eigenvalues -- 4.97353 4.99169 5.01154 5.02504 5.02938 Alpha virt. eigenvalues -- 5.04131 5.05465 5.06548 5.07081 5.08957 Alpha virt. eigenvalues -- 5.10037 5.11718 5.13454 5.15377 5.17061 Alpha virt. eigenvalues -- 5.19092 5.20702 5.22400 5.24885 5.25179 Alpha virt. eigenvalues -- 5.27130 5.27988 5.29128 5.33159 5.33887 Alpha virt. eigenvalues -- 5.35252 5.37970 5.39145 5.42180 5.43406 Alpha virt. eigenvalues -- 5.46126 5.49550 5.50730 5.53369 5.54725 Alpha virt. eigenvalues -- 5.57607 5.58704 5.61980 5.64062 5.65145 Alpha virt. eigenvalues -- 5.69478 5.72377 5.75096 5.77851 5.83264 Alpha virt. eigenvalues -- 5.85352 5.90334 5.91840 5.95484 5.95998 Alpha virt. eigenvalues -- 5.98223 6.03050 6.04505 6.12396 6.17382 Alpha virt. eigenvalues -- 6.25473 6.28711 6.31332 6.34827 6.38774 Alpha virt. eigenvalues -- 6.41427 6.45813 6.46371 6.51246 6.52534 Alpha virt. eigenvalues -- 6.52873 6.53220 6.56404 6.58435 6.59449 Alpha virt. eigenvalues -- 6.62226 6.66640 6.66907 6.70203 6.74877 Alpha virt. eigenvalues -- 6.76808 6.78215 6.79443 6.82314 6.86779 Alpha virt. eigenvalues -- 6.92404 6.94812 6.96177 6.97340 6.97974 Alpha virt. eigenvalues -- 7.02697 7.03418 7.04724 7.05244 7.07257 Alpha virt. eigenvalues -- 7.09777 7.14120 7.16576 7.18330 7.23627 Alpha virt. eigenvalues -- 7.25762 7.33019 7.38840 7.40561 7.42656 Alpha virt. eigenvalues -- 7.50856 7.56735 7.63928 7.72592 7.76664 Alpha virt. eigenvalues -- 7.84120 7.93699 7.94841 8.15552 8.37396 Alpha virt. eigenvalues -- 8.40820 14.30533 15.06241 15.41255 15.64429 Alpha virt. eigenvalues -- 16.89600 17.49145 17.55369 18.16114 18.91240 Beta occ. eigenvalues -- -19.33040 -19.32211 -19.30753 -19.30557 -10.36968 Beta occ. eigenvalues -- -10.36590 -10.32273 -10.29721 -10.29213 -1.23281 Beta occ. eigenvalues -- -1.21635 -1.02492 -0.98570 -0.89657 -0.85379 Beta occ. eigenvalues -- -0.80157 -0.70743 -0.69559 -0.64070 -0.60103 Beta occ. eigenvalues -- -0.59149 -0.56851 -0.54281 -0.52890 -0.51785 Beta occ. eigenvalues -- -0.50667 -0.49529 -0.48589 -0.47473 -0.45718 Beta occ. eigenvalues -- -0.45265 -0.44559 -0.42089 -0.38929 -0.36702 Beta occ. eigenvalues -- -0.34146 Beta virt. eigenvalues -- -0.05255 0.02582 0.03318 0.04041 0.04163 Beta virt. eigenvalues -- 0.05464 0.05517 0.05621 0.06622 0.07027 Beta virt. eigenvalues -- 0.07744 0.07885 0.08944 0.09935 0.10487 Beta virt. eigenvalues -- 0.10934 0.11218 0.11525 0.12135 0.12490 Beta virt. eigenvalues -- 0.12594 0.13196 0.13422 0.14205 0.14552 Beta virt. eigenvalues -- 0.14792 0.15662 0.16073 0.16887 0.17955 Beta virt. eigenvalues -- 0.18153 0.18571 0.19133 0.19507 0.20310 Beta virt. eigenvalues -- 0.20967 0.21198 0.21930 0.22807 0.22976 Beta virt. eigenvalues -- 0.23356 0.23663 0.23914 0.23999 0.24413 Beta virt. eigenvalues -- 0.24887 0.25457 0.26300 0.26503 0.26929 Beta virt. eigenvalues -- 0.27815 0.28383 0.28668 0.28877 0.29908 Beta virt. eigenvalues -- 0.30378 0.30825 0.31854 0.32146 0.32899 Beta virt. eigenvalues -- 0.33634 0.33983 0.34057 0.34960 0.35280 Beta virt. eigenvalues -- 0.36259 0.36891 0.37136 0.37632 0.37992 Beta virt. eigenvalues -- 0.38080 0.38849 0.39187 0.39437 0.39834 Beta virt. eigenvalues -- 0.40525 0.40595 0.40923 0.41402 0.41925 Beta virt. eigenvalues -- 0.42448 0.43383 0.43736 0.44296 0.44634 Beta virt. eigenvalues -- 0.45267 0.45542 0.46106 0.46630 0.47029 Beta virt. eigenvalues -- 0.47501 0.48225 0.48543 0.48903 0.49831 Beta virt. eigenvalues -- 0.50292 0.50509 0.51756 0.52192 0.52426 Beta virt. eigenvalues -- 0.52920 0.53352 0.53737 0.54517 0.54849 Beta virt. eigenvalues -- 0.55769 0.56281 0.56544 0.56796 0.57281 Beta virt. eigenvalues -- 0.57890 0.58154 0.58469 0.59048 0.60056 Beta virt. eigenvalues -- 0.61073 0.61675 0.62169 0.62526 0.63428 Beta virt. eigenvalues -- 0.64437 0.64703 0.65842 0.67511 0.67696 Beta virt. eigenvalues -- 0.69366 0.69565 0.70622 0.71974 0.72770 Beta virt. eigenvalues -- 0.73487 0.74431 0.75063 0.76050 0.76537 Beta virt. eigenvalues -- 0.77214 0.77581 0.78071 0.78277 0.79708 Beta virt. eigenvalues -- 0.80510 0.81024 0.81517 0.82297 0.82864 Beta virt. eigenvalues -- 0.84002 0.84763 0.85135 0.86239 0.87165 Beta virt. eigenvalues -- 0.87572 0.88152 0.88599 0.88781 0.89503 Beta virt. eigenvalues -- 0.89958 0.91087 0.91846 0.92123 0.92668 Beta virt. eigenvalues -- 0.93156 0.94162 0.94912 0.95356 0.96136 Beta virt. eigenvalues -- 0.96661 0.97112 0.97748 0.98000 0.99124 Beta virt. eigenvalues -- 0.99311 0.99591 1.00714 1.01179 1.01923 Beta virt. eigenvalues -- 1.02667 1.02896 1.03623 1.04373 1.05111 Beta virt. eigenvalues -- 1.05438 1.06330 1.06922 1.07249 1.08291 Beta virt. eigenvalues -- 1.09320 1.09616 1.10766 1.10982 1.11896 Beta virt. eigenvalues -- 1.12325 1.12654 1.14017 1.14147 1.14514 Beta virt. eigenvalues -- 1.15843 1.16553 1.17036 1.17885 1.18384 Beta virt. eigenvalues -- 1.19355 1.20421 1.20621 1.21048 1.22615 Beta virt. eigenvalues -- 1.23117 1.24025 1.24296 1.25827 1.26253 Beta virt. eigenvalues -- 1.27216 1.27641 1.28341 1.28558 1.29935 Beta virt. eigenvalues -- 1.30908 1.32053 1.32418 1.33348 1.33513 Beta virt. eigenvalues -- 1.34348 1.35163 1.36090 1.37413 1.38318 Beta virt. eigenvalues -- 1.38955 1.40037 1.40623 1.41461 1.42162 Beta virt. eigenvalues -- 1.43078 1.43412 1.44126 1.45432 1.45714 Beta virt. eigenvalues -- 1.46683 1.48022 1.49862 1.50782 1.51268 Beta virt. eigenvalues -- 1.52436 1.52628 1.54233 1.54281 1.54876 Beta virt. eigenvalues -- 1.55113 1.55430 1.56170 1.56887 1.57400 Beta virt. eigenvalues -- 1.58135 1.59206 1.60002 1.61288 1.61419 Beta virt. eigenvalues -- 1.61863 1.62303 1.62963 1.63750 1.64711 Beta virt. eigenvalues -- 1.65485 1.66168 1.67285 1.67869 1.68630 Beta virt. eigenvalues -- 1.70261 1.71016 1.71761 1.72110 1.72634 Beta virt. eigenvalues -- 1.72973 1.74140 1.74985 1.76114 1.76722 Beta virt. eigenvalues -- 1.77179 1.77555 1.79077 1.79542 1.80497 Beta virt. eigenvalues -- 1.81639 1.82634 1.83524 1.83949 1.84728 Beta virt. eigenvalues -- 1.85494 1.85999 1.86934 1.88211 1.88567 Beta virt. eigenvalues -- 1.89094 1.90587 1.91068 1.92241 1.94855 Beta virt. eigenvalues -- 1.95181 1.96342 1.98572 1.98785 1.99560 Beta virt. eigenvalues -- 2.00729 2.02972 2.04734 2.04926 2.05996 Beta virt. eigenvalues -- 2.07043 2.07695 2.09276 2.09704 2.10923 Beta virt. eigenvalues -- 2.11560 2.12107 2.13178 2.14080 2.15202 Beta virt. eigenvalues -- 2.16205 2.18165 2.18849 2.20307 2.20792 Beta virt. eigenvalues -- 2.21439 2.22027 2.23944 2.24646 2.25489 Beta virt. eigenvalues -- 2.27325 2.27971 2.28764 2.32233 2.33436 Beta virt. eigenvalues -- 2.34115 2.35150 2.37073 2.39149 2.40549 Beta virt. eigenvalues -- 2.41850 2.43620 2.44759 2.45444 2.47101 Beta virt. eigenvalues -- 2.48239 2.49641 2.50055 2.51001 2.54495 Beta virt. eigenvalues -- 2.57093 2.57467 2.58351 2.61050 2.62561 Beta virt. eigenvalues -- 2.63803 2.65314 2.68083 2.68569 2.68791 Beta virt. eigenvalues -- 2.71572 2.72200 2.74359 2.75042 2.76875 Beta virt. eigenvalues -- 2.78789 2.81093 2.83207 2.83880 2.84347 Beta virt. eigenvalues -- 2.85635 2.88179 2.90800 2.92019 2.92618 Beta virt. eigenvalues -- 2.93916 2.95015 2.97529 2.99472 3.01525 Beta virt. eigenvalues -- 3.02810 3.05333 3.06843 3.07982 3.10225 Beta virt. eigenvalues -- 3.13133 3.15107 3.17270 3.18234 3.21872 Beta virt. eigenvalues -- 3.23031 3.24752 3.25635 3.26508 3.27073 Beta virt. eigenvalues -- 3.28598 3.29005 3.32776 3.33482 3.35148 Beta virt. eigenvalues -- 3.37401 3.39058 3.39744 3.41206 3.42303 Beta virt. eigenvalues -- 3.44782 3.45175 3.46035 3.47823 3.48256 Beta virt. eigenvalues -- 3.49457 3.50474 3.50876 3.52626 3.52964 Beta virt. eigenvalues -- 3.55408 3.57280 3.58187 3.58851 3.59491 Beta virt. eigenvalues -- 3.60064 3.62635 3.63268 3.63901 3.65808 Beta virt. eigenvalues -- 3.68008 3.69502 3.71652 3.72596 3.73437 Beta virt. eigenvalues -- 3.74724 3.75520 3.76220 3.76916 3.79102 Beta virt. eigenvalues -- 3.80231 3.81597 3.83037 3.84074 3.85151 Beta virt. eigenvalues -- 3.87991 3.88727 3.90283 3.92959 3.93164 Beta virt. eigenvalues -- 3.95014 3.96245 3.96685 3.98137 3.98830 Beta virt. eigenvalues -- 4.00569 4.01408 4.02122 4.02658 4.04258 Beta virt. eigenvalues -- 4.04610 4.05985 4.07898 4.09884 4.10597 Beta virt. eigenvalues -- 4.12355 4.13979 4.16048 4.16300 4.16692 Beta virt. eigenvalues -- 4.17443 4.19936 4.21496 4.22963 4.23943 Beta virt. eigenvalues -- 4.27045 4.27827 4.28865 4.30344 4.32038 Beta virt. eigenvalues -- 4.32748 4.35678 4.37742 4.39189 4.40678 Beta virt. eigenvalues -- 4.43245 4.44260 4.45076 4.46205 4.47204 Beta virt. eigenvalues -- 4.47641 4.51889 4.52814 4.53540 4.55742 Beta virt. eigenvalues -- 4.56570 4.58587 4.59072 4.60620 4.61102 Beta virt. eigenvalues -- 4.61660 4.64927 4.66103 4.66586 4.69080 Beta virt. eigenvalues -- 4.69734 4.71209 4.74485 4.75433 4.77918 Beta virt. eigenvalues -- 4.80636 4.81644 4.85161 4.85974 4.87017 Beta virt. eigenvalues -- 4.88710 4.90627 4.91270 4.93182 4.95593 Beta virt. eigenvalues -- 4.97396 4.97919 4.99456 5.01427 5.02793 Beta virt. eigenvalues -- 5.03326 5.04368 5.05633 5.06783 5.07176 Beta virt. eigenvalues -- 5.09208 5.10261 5.11946 5.13786 5.15487 Beta virt. eigenvalues -- 5.17372 5.19267 5.20970 5.22501 5.25079 Beta virt. eigenvalues -- 5.25532 5.27360 5.28133 5.29453 5.33392 Beta virt. eigenvalues -- 5.34150 5.35521 5.38225 5.39439 5.42449 Beta virt. eigenvalues -- 5.43689 5.46340 5.49814 5.50869 5.53686 Beta virt. eigenvalues -- 5.54857 5.58132 5.58964 5.62409 5.64254 Beta virt. eigenvalues -- 5.65570 5.69882 5.72736 5.75690 5.78762 Beta virt. eigenvalues -- 5.83885 5.85599 5.90434 5.91894 5.95698 Beta virt. eigenvalues -- 5.96293 5.98515 6.03179 6.04621 6.12839 Beta virt. eigenvalues -- 6.17534 6.26498 6.29085 6.31820 6.35515 Beta virt. eigenvalues -- 6.38962 6.41681 6.46469 6.46741 6.51546 Beta virt. eigenvalues -- 6.52704 6.53072 6.53352 6.56648 6.58642 Beta virt. eigenvalues -- 6.59769 6.62515 6.67386 6.67782 6.71286 Beta virt. eigenvalues -- 6.75033 6.77063 6.78258 6.79619 6.82533 Beta virt. eigenvalues -- 6.88257 6.92775 6.94943 6.96452 6.97633 Beta virt. eigenvalues -- 6.98211 7.03326 7.03969 7.05395 7.06166 Beta virt. eigenvalues -- 7.07584 7.10573 7.14790 7.17217 7.19987 Beta virt. eigenvalues -- 7.24359 7.25905 7.34180 7.39639 7.41015 Beta virt. eigenvalues -- 7.42997 7.51795 7.58298 7.63963 7.72686 Beta virt. eigenvalues -- 7.77707 7.84538 7.95381 7.96423 8.15606 Beta virt. eigenvalues -- 8.37422 8.41323 14.31761 15.06431 15.41304 Beta virt. eigenvalues -- 15.64455 16.90250 17.49268 17.55461 18.16250 Beta virt. eigenvalues -- 18.91585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.330390 0.393807 0.396934 0.454576 -0.361717 -0.175948 2 H 0.393807 0.392850 -0.012961 -0.001078 -0.062566 0.000663 3 H 0.396934 -0.012961 0.373062 -0.005496 0.006307 -0.011118 4 H 0.454576 -0.001078 -0.005496 0.378955 -0.038082 -0.029834 5 C -0.361717 -0.062566 0.006307 -0.038082 6.019726 0.245598 6 H -0.175948 0.000663 -0.011118 -0.029834 0.245598 0.726959 7 C 0.098035 -0.027866 0.012114 -0.007442 -0.160264 -0.005209 8 H -0.024534 -0.000808 -0.012287 -0.001112 -0.060662 0.028259 9 C -0.028427 -0.007254 0.009881 -0.000520 0.169555 -0.069282 10 H -0.003459 -0.000632 -0.000494 0.001002 0.011186 -0.045773 11 H 0.012551 0.000318 0.001792 0.000203 -0.069489 -0.014275 12 C -0.010735 -0.001462 0.000400 -0.000662 -0.028321 0.001782 13 H -0.000490 -0.000074 0.000033 0.000011 0.002651 0.000387 14 H 0.000033 -0.000033 0.000021 -0.000055 -0.003557 -0.000352 15 H -0.000303 -0.000136 0.000051 -0.000057 -0.000392 0.000204 16 O 0.090700 0.012040 -0.004375 0.019992 -0.085227 -0.183350 17 O -0.007984 -0.000762 0.001792 -0.001496 -0.040496 -0.009509 18 H 0.006486 0.003506 -0.000490 0.000170 -0.025542 0.006320 19 O 0.014596 0.012915 -0.007688 0.006400 0.053377 -0.007479 20 O 0.004041 0.003039 0.001903 -0.001231 0.000152 -0.003139 7 8 9 10 11 12 1 C 0.098035 -0.024534 -0.028427 -0.003459 0.012551 -0.010735 2 H -0.027866 -0.000808 -0.007254 -0.000632 0.000318 -0.001462 3 H 0.012114 -0.012287 0.009881 -0.000494 0.001792 0.000400 4 H -0.007442 -0.001112 -0.000520 0.001002 0.000203 -0.000662 5 C -0.160264 -0.060662 0.169555 0.011186 -0.069489 -0.028321 6 H -0.005209 0.028259 -0.069282 -0.045773 -0.014275 0.001782 7 C 5.985808 0.129559 0.080993 -0.164831 0.010470 -0.000542 8 H 0.129559 0.684022 -0.174525 -0.028447 -0.001284 0.001723 9 C 0.080993 -0.174525 6.401484 0.329898 0.070788 -0.146201 10 H -0.164831 -0.028447 0.329898 0.727810 -0.086036 -0.122684 11 H 0.010470 -0.001284 0.070788 -0.086036 0.459266 0.012660 12 C -0.000542 0.001723 -0.146201 -0.122684 0.012660 6.081810 13 H -0.037710 -0.003843 -0.015626 -0.001894 0.001638 0.355194 14 H 0.007966 0.002158 -0.018160 -0.020052 0.000062 0.435183 15 H 0.007120 -0.001860 -0.001071 -0.009798 0.002479 0.405865 16 O 0.012089 0.009368 0.054574 0.016287 0.041231 0.006312 17 O 0.044484 -0.006012 -0.215433 -0.000966 0.057383 -0.005421 18 H 0.033323 0.004072 -0.003798 -0.000069 -0.014698 -0.000842 19 O -0.317870 -0.018498 -0.014907 0.004753 0.007663 0.015546 20 O -0.078379 0.002866 -0.012661 0.010121 0.001523 -0.009760 13 14 15 16 17 18 1 C -0.000490 0.000033 -0.000303 0.090700 -0.007984 0.006486 2 H -0.000074 -0.000033 -0.000136 0.012040 -0.000762 0.003506 3 H 0.000033 0.000021 0.000051 -0.004375 0.001792 -0.000490 4 H 0.000011 -0.000055 -0.000057 0.019992 -0.001496 0.000170 5 C 0.002651 -0.003557 -0.000392 -0.085227 -0.040496 -0.025542 6 H 0.000387 -0.000352 0.000204 -0.183350 -0.009509 0.006320 7 C -0.037710 0.007966 0.007120 0.012089 0.044484 0.033323 8 H -0.003843 0.002158 -0.001860 0.009368 -0.006012 0.004072 9 C -0.015626 -0.018160 -0.001071 0.054574 -0.215433 -0.003798 10 H -0.001894 -0.020052 -0.009798 0.016287 -0.000966 -0.000069 11 H 0.001638 0.000062 0.002479 0.041231 0.057383 -0.014698 12 C 0.355194 0.435183 0.405865 0.006312 -0.005421 -0.000842 13 H 0.332241 -0.001193 0.004169 0.000171 -0.001994 -0.001885 14 H -0.001193 0.356456 0.007013 0.001132 0.000669 -0.000112 15 H 0.004169 0.007013 0.338063 -0.000222 0.000184 -0.000315 16 O 0.000171 0.001132 -0.000222 8.711991 -0.234579 0.000401 17 O -0.001994 0.000669 0.000184 -0.234579 8.977607 0.006466 18 H -0.001885 -0.000112 -0.000315 0.000401 0.006466 0.531383 19 O 0.010512 0.000701 -0.002926 -0.011517 0.006965 0.041119 20 O -0.006564 0.002604 -0.002279 0.005140 -0.006721 0.187798 19 20 1 C 0.014596 0.004041 2 H 0.012915 0.003039 3 H -0.007688 0.001903 4 H 0.006400 -0.001231 5 C 0.053377 0.000152 6 H -0.007479 -0.003139 7 C -0.317870 -0.078379 8 H -0.018498 0.002866 9 C -0.014907 -0.012661 10 H 0.004753 0.010121 11 H 0.007663 0.001523 12 C 0.015546 -0.009760 13 H 0.010512 -0.006564 14 H 0.000701 0.002604 15 H -0.002926 -0.002279 16 O -0.011517 0.005140 17 O 0.006965 -0.006721 18 H 0.041119 0.187798 19 O 8.960204 -0.196542 20 O -0.196542 8.486988 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017914 0.000604 -0.004500 0.004046 -0.027735 0.001476 2 H 0.000604 0.001328 -0.000372 0.000021 -0.004313 0.000484 3 H -0.004500 -0.000372 0.000873 -0.001088 0.006983 -0.000534 4 H 0.004046 0.000021 -0.001088 0.001418 -0.007051 -0.000036 5 C -0.027735 -0.004313 0.006983 -0.007051 0.089844 -0.008905 6 H 0.001476 0.000484 -0.000534 -0.000036 -0.008905 0.003698 7 C 0.011974 0.002859 -0.002394 0.001752 -0.025761 0.008293 8 H -0.000966 -0.000339 -0.000220 0.000166 0.000761 -0.000272 9 C -0.014564 -0.002222 0.001324 -0.000899 0.044420 -0.009399 10 H -0.002622 -0.000354 0.000283 -0.000171 0.006335 -0.001606 11 H 0.002806 0.000413 -0.000316 0.000086 -0.012036 0.001219 12 C 0.000254 0.000094 -0.000062 0.000061 -0.000665 -0.000276 13 H -0.000174 -0.000049 0.000025 -0.000009 0.000650 -0.000103 14 H 0.000140 0.000032 -0.000007 0.000006 -0.000240 -0.000007 15 H -0.000019 -0.000011 -0.000003 0.000002 -0.000131 0.000055 16 O 0.001951 -0.000285 -0.000327 0.001759 -0.007606 -0.003616 17 O 0.006902 0.001136 -0.000434 0.000059 -0.014865 0.008559 18 H 0.000066 -0.000020 0.000023 0.000022 0.000642 -0.000043 19 O 0.000804 0.000426 0.000151 -0.000036 -0.004492 -0.000053 20 O -0.001391 -0.000477 0.000235 -0.000154 0.002659 -0.000028 7 8 9 10 11 12 1 C 0.011974 -0.000966 -0.014564 -0.002622 0.002806 0.000254 2 H 0.002859 -0.000339 -0.002222 -0.000354 0.000413 0.000094 3 H -0.002394 -0.000220 0.001324 0.000283 -0.000316 -0.000062 4 H 0.001752 0.000166 -0.000899 -0.000171 0.000086 0.000061 5 C -0.025761 0.000761 0.044420 0.006335 -0.012036 -0.000665 6 H 0.008293 -0.000272 -0.009399 -0.001606 0.001219 -0.000276 7 C 0.009667 0.019647 -0.096820 -0.008728 0.011199 0.008187 8 H 0.019647 0.018974 -0.005253 -0.000061 0.000952 -0.000337 9 C -0.096820 -0.005253 0.835382 0.052860 -0.051814 0.000639 10 H -0.008728 -0.000061 0.052860 -0.028254 -0.006459 0.006647 11 H 0.011199 0.000952 -0.051814 -0.006459 -0.078756 0.006325 12 C 0.008187 -0.000337 0.000639 0.006647 0.006325 -0.017531 13 H -0.001040 0.000030 0.000764 -0.001046 0.000736 0.001089 14 H 0.001602 -0.000052 -0.004583 -0.002025 0.002635 -0.001815 15 H 0.001481 0.000393 -0.008703 0.001706 -0.000026 0.015582 16 O -0.010595 -0.000932 0.036578 0.004983 -0.012067 -0.000730 17 O 0.040969 0.001742 -0.153991 -0.018964 -0.000502 -0.000195 18 H -0.000782 -0.000055 0.000687 0.000236 0.000236 0.000004 19 O 0.012256 0.001146 -0.007550 -0.000611 0.001481 -0.000331 20 O -0.005361 0.000298 0.003388 -0.000038 0.001091 0.000008 13 14 15 16 17 18 1 C -0.000174 0.000140 -0.000019 0.001951 0.006902 0.000066 2 H -0.000049 0.000032 -0.000011 -0.000285 0.001136 -0.000020 3 H 0.000025 -0.000007 -0.000003 -0.000327 -0.000434 0.000023 4 H -0.000009 0.000006 0.000002 0.001759 0.000059 0.000022 5 C 0.000650 -0.000240 -0.000131 -0.007606 -0.014865 0.000642 6 H -0.000103 -0.000007 0.000055 -0.003616 0.008559 -0.000043 7 C -0.001040 0.001602 0.001481 -0.010595 0.040969 -0.000782 8 H 0.000030 -0.000052 0.000393 -0.000932 0.001742 -0.000055 9 C 0.000764 -0.004583 -0.008703 0.036578 -0.153991 0.000687 10 H -0.001046 -0.002025 0.001706 0.004983 -0.018964 0.000236 11 H 0.000736 0.002635 -0.000026 -0.012067 -0.000502 0.000236 12 C 0.001089 -0.001815 0.015582 -0.000730 -0.000195 0.000004 13 H 0.004291 0.001390 0.000189 0.000086 -0.000899 -0.000009 14 H 0.001390 0.005183 -0.000957 -0.000579 0.002097 -0.000060 15 H 0.000189 -0.000957 0.017516 -0.000049 0.000370 0.000029 16 O 0.000086 -0.000579 -0.000049 0.060991 -0.027712 -0.000046 17 O -0.000899 0.002097 0.000370 -0.027712 0.518692 -0.000911 18 H -0.000009 -0.000060 0.000029 -0.000046 -0.000911 0.000081 19 O -0.000249 0.000218 0.000145 -0.002087 0.002556 0.000483 20 O 0.000390 -0.000043 0.000012 0.001202 -0.001205 -0.000131 19 20 1 C 0.000804 -0.001391 2 H 0.000426 -0.000477 3 H 0.000151 0.000235 4 H -0.000036 -0.000154 5 C -0.004492 0.002659 6 H -0.000053 -0.000028 7 C 0.012256 -0.005361 8 H 0.001146 0.000298 9 C -0.007550 0.003388 10 H -0.000611 -0.000038 11 H 0.001481 0.001091 12 C -0.000331 0.000008 13 H -0.000249 0.000390 14 H 0.000218 -0.000043 15 H 0.000145 0.000012 16 O -0.002087 0.001202 17 O 0.002556 -0.001205 18 H 0.000483 -0.000131 19 O -0.000962 -0.004718 20 O -0.004718 0.010871 Mulliken charges and spin densities: 1 2 1 C -1.188554 -0.003032 2 H 0.296496 -0.001046 3 H 0.250620 -0.000357 4 H 0.225759 -0.000045 5 C 0.427762 0.038493 6 H 0.545094 -0.001094 7 C 0.378151 -0.021597 8 H 0.471846 0.035623 9 C -0.409309 0.620246 10 H 0.384080 0.002110 11 H 0.505756 -0.132796 12 C -0.989847 0.016946 13 H 0.364266 0.006062 14 H 0.229518 0.002937 15 H 0.254211 0.027581 16 O -0.462158 0.040920 17 O -0.564179 0.363405 18 H 0.226708 0.000453 19 O -0.557322 -0.001420 20 O -0.388899 0.006609 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.415680 -0.004480 5 C 0.972856 0.037399 7 C 0.849998 0.014026 9 C -0.025229 0.622356 12 C -0.141850 0.053526 16 O -0.462158 0.040920 17 O -0.058423 0.230610 19 O -0.557322 -0.001420 20 O -0.162191 0.007062 APT charges: 1 1 C -2.425178 2 H 0.443357 3 H 0.689310 4 H 0.811316 5 C 0.187629 6 H 0.778126 7 C -0.275973 8 H 0.675818 9 C -0.218931 10 H 0.689324 11 H 0.463411 12 C -2.391678 13 H 0.431323 14 H 0.863574 15 H 0.730266 16 O -0.280415 17 O -0.610301 18 H 0.487563 19 O -0.411084 20 O -0.637458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.481194 5 C 0.965755 7 C 0.399845 9 C 0.470393 12 C -0.366515 16 O -0.280415 17 O -0.146890 19 O -0.411084 20 O -0.149895 Electronic spatial extent (au): = 1199.9291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2481 Y= -0.2637 Z= -3.2339 Tot= 3.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2569 YY= -62.7432 ZZ= -52.7698 XY= -3.9893 XZ= 0.7142 YZ= -0.2593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9998 YY= -7.4866 ZZ= 2.4868 XY= -3.9893 XZ= 0.7142 YZ= -0.2593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8039 YYY= -1.8643 ZZZ= 7.5953 XYY= -0.7622 XXY= 0.5651 XXZ= -1.4829 XZZ= 3.6610 YZZ= -0.9408 YYZ= -5.1653 XYZ= -2.8372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.6825 YYYY= -436.6189 ZZZZ= -264.1718 XXXY= 4.4077 XXXZ= -1.8922 YYYX= -2.3366 YYYZ= -2.3600 ZZZX= 4.0589 ZZZY= 3.6650 XXYY= -204.4171 XXZZ= -188.5405 YYZZ= -115.3631 XXYZ= -1.0060 YYXZ= 1.5912 ZZXY= -1.4756 N-N= 5.226283146671D+02 E-N=-2.211977943296D+03 KE= 4.946305012107D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.429 1.394 93.575 4.425 6.853 95.286 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00159 -1.78784 -0.63794 -0.59636 2 H(1) 0.00005 0.21937 0.07828 0.07317 3 H(1) -0.00014 -0.64362 -0.22966 -0.21469 4 H(1) 0.00002 0.10750 0.03836 0.03586 5 C(13) -0.00005 -0.05548 -0.01980 -0.01851 6 H(1) 0.00036 1.58931 0.56710 0.53014 7 C(13) -0.00983 -11.05582 -3.94499 -3.68782 8 H(1) 0.01847 82.54453 29.45394 27.53389 9 C(13) 0.08108 91.14715 32.52357 30.40342 10 H(1) -0.00516 -23.07581 -8.23402 -7.69726 11 H(1) -0.02184 -97.63241 -34.83767 -32.56667 12 C(13) -0.00509 -5.72770 -2.04379 -1.91056 13 H(1) 0.00382 17.06825 6.09038 5.69336 14 H(1) 0.00213 9.50798 3.39268 3.17152 15 H(1) 0.02015 90.06707 32.13817 30.04314 16 O(17) 0.01260 -7.64061 -2.72636 -2.54863 17 O(17) 0.03674 -22.26988 -7.94645 -7.42843 18 H(1) -0.00006 -0.25038 -0.08934 -0.08352 19 O(17) 0.01255 -7.60638 -2.71415 -2.53722 20 O(17) 0.00049 -0.29962 -0.10691 -0.09994 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001780 -0.000095 -0.001686 2 Atom 0.001081 0.000931 -0.002012 3 Atom 0.001908 -0.000405 -0.001503 4 Atom 0.002874 -0.001140 -0.001734 5 Atom 0.017185 -0.000584 -0.016601 6 Atom 0.003642 -0.005270 0.001628 7 Atom -0.016490 0.035666 -0.019176 8 Atom -0.003430 0.000907 0.002523 9 Atom -0.290013 0.068548 0.221465 10 Atom -0.041070 0.008471 0.032599 11 Atom 0.025198 -0.003316 -0.021882 12 Atom 0.016896 -0.003179 -0.013717 13 Atom 0.001633 -0.001358 -0.000274 14 Atom 0.013648 -0.006625 -0.007023 15 Atom 0.003404 -0.000789 -0.002615 16 Atom 0.209927 -0.077598 -0.132329 17 Atom 0.452399 0.090854 -0.543253 18 Atom -0.002055 0.001481 0.000574 19 Atom -0.001987 0.005428 -0.003441 20 Atom -0.018916 0.026362 -0.007447 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002270 -0.000619 0.001540 2 Atom -0.002780 0.000800 -0.000031 3 Atom -0.001986 -0.001060 0.001114 4 Atom -0.001965 -0.000652 0.000627 5 Atom 0.018427 0.012785 0.016384 6 Atom 0.000592 -0.005953 0.001198 7 Atom 0.000718 0.002637 0.013618 8 Atom -0.005792 -0.002930 0.005014 9 Atom 0.183031 0.214803 0.503361 10 Atom 0.011048 0.004450 -0.025128 11 Atom 0.112627 0.103416 0.098287 12 Atom 0.024741 0.009357 0.008335 13 Atom 0.007707 -0.007663 -0.005774 14 Atom -0.003202 -0.000706 0.001036 15 Atom 0.006529 0.001460 0.005018 16 Atom 0.228227 0.017168 0.034419 17 Atom 1.084741 0.636319 0.520207 18 Atom -0.000244 0.002391 -0.006096 19 Atom -0.002675 -0.002992 -0.007599 20 Atom -0.005147 -0.000959 0.018761 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0028 -0.370 -0.132 -0.124 -0.2028 -0.6137 0.7630 1 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 0.5953 0.5414 0.5937 Bcc 0.0037 0.491 0.175 0.164 0.7775 -0.5746 -0.2556 Baa -0.0025 -1.322 -0.472 -0.441 -0.4757 -0.3808 0.7929 2 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 0.5059 0.6190 0.6007 Bcc 0.0038 2.053 0.733 0.685 0.7196 -0.6869 0.1018 Baa -0.0022 -1.177 -0.420 -0.393 -0.0706 -0.5797 0.8118 3 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5704 0.6441 0.5096 Bcc 0.0035 1.861 0.664 0.621 0.8183 -0.4991 -0.2852 Baa -0.0022 -1.192 -0.425 -0.398 0.1965 0.7285 -0.6563 4 H(1) Bbb -0.0016 -0.837 -0.299 -0.279 0.3601 0.5689 0.7394 Bcc 0.0038 2.030 0.724 0.677 0.9120 -0.3816 -0.1505 Baa -0.0269 -3.605 -1.287 -1.203 -0.0358 -0.5104 0.8592 5 C(13) Bbb -0.0093 -1.245 -0.444 -0.415 -0.6447 0.6687 0.3704 Bcc 0.0361 4.850 1.731 1.618 0.7636 0.5406 0.3530 Baa -0.0059 -3.169 -1.131 -1.057 -0.2788 0.8902 -0.3602 6 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.5845 0.4549 0.6718 Bcc 0.0087 4.631 1.653 1.545 0.7620 -0.0233 -0.6472 Baa -0.0232 -3.117 -1.112 -1.040 -0.3370 -0.2082 0.9182 7 C(13) Bbb -0.0157 -2.101 -0.750 -0.701 0.9412 -0.0989 0.3230 Bcc 0.0389 5.219 1.862 1.741 0.0235 0.9731 0.2293 Baa -0.0075 -3.988 -1.423 -1.330 0.8035 0.5921 -0.0614 8 H(1) Bbb -0.0022 -1.156 -0.413 -0.386 0.4136 -0.4812 0.7729 Bcc 0.0096 5.144 1.835 1.716 -0.4281 0.6464 0.6316 Baa -0.3683 -49.418 -17.633 -16.484 0.9273 0.0403 -0.3722 9 C(13) Bbb -0.3638 -48.818 -17.419 -16.284 -0.2633 0.7771 -0.5717 Bcc 0.7321 98.236 35.053 32.768 0.2662 0.6281 0.7312 Baa -0.0448 -23.896 -8.527 -7.971 0.9541 -0.2643 -0.1407 10 H(1) Bbb -0.0037 -1.960 -0.699 -0.654 0.2984 0.8013 0.5185 Bcc 0.0485 25.856 9.226 8.625 -0.0243 -0.5367 0.8434 Baa -0.1113 -59.411 -21.199 -19.817 -0.0376 -0.6507 0.7584 11 H(1) Bbb -0.1002 -53.473 -19.081 -17.837 0.7722 -0.5007 -0.3912 Bcc 0.2116 112.884 40.280 37.654 0.6343 0.5709 0.5213 Baa -0.0206 -2.758 -0.984 -0.920 -0.4386 0.8106 -0.3880 12 C(13) Bbb -0.0161 -2.156 -0.769 -0.719 -0.4070 0.2057 0.8900 Bcc 0.0366 4.915 1.754 1.639 0.8012 0.5482 0.2397 Baa -0.0078 -4.170 -1.488 -1.391 0.7214 -0.6517 0.2341 13 H(1) Bbb -0.0065 -3.458 -1.234 -1.154 0.2358 0.5490 0.8019 Bcc 0.0143 7.628 2.722 2.545 0.6511 0.5233 -0.5498 Baa -0.0080 -4.271 -1.524 -1.425 0.0830 0.7144 -0.6948 14 H(1) Bbb -0.0062 -3.293 -1.175 -1.099 0.1359 0.6826 0.7181 Bcc 0.0142 7.564 2.699 2.523 0.9872 -0.1540 -0.0404 Baa -0.0079 -4.238 -1.512 -1.413 -0.3432 0.7288 -0.5925 15 H(1) Bbb -0.0017 -0.907 -0.324 -0.302 -0.6061 0.3101 0.7325 Bcc 0.0096 5.144 1.836 1.716 0.7175 0.6105 0.3354 Baa -0.2099 15.186 5.419 5.065 -0.4502 0.8489 -0.2771 16 O(17) Bbb -0.1282 9.274 3.309 3.093 -0.1914 0.2114 0.9585 Bcc 0.3380 -24.460 -8.728 -8.159 0.8722 0.4845 0.0673 Baa -0.8545 61.830 22.062 20.624 -0.5294 0.1477 0.8354 17 O(17) Bbb -0.8212 59.421 21.203 19.821 -0.4538 0.7827 -0.4260 Bcc 1.6757 -121.251 -43.265 -40.445 0.7168 0.6046 0.3473 Baa -0.0058 -3.097 -1.105 -1.033 -0.4123 0.5765 0.7055 18 H(1) Bbb -0.0017 -0.899 -0.321 -0.300 0.8911 0.4164 0.1805 Bcc 0.0075 3.996 1.426 1.333 -0.1897 0.7031 -0.6854 Baa -0.0098 0.708 0.253 0.236 0.4511 0.4609 0.7643 19 O(17) Bbb -0.0001 0.005 0.002 0.002 0.8893 -0.1598 -0.4285 Bcc 0.0099 -0.713 -0.254 -0.238 -0.0754 0.8729 -0.4820 Baa -0.0198 1.430 0.510 0.477 0.9523 0.2000 -0.2305 20 O(17) Bbb -0.0154 1.116 0.398 0.372 0.2904 -0.3619 0.8858 Bcc 0.0352 -2.546 -0.909 -0.849 -0.0938 0.9105 0.4027 --------------------------------------------------------------------------------- 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 -0.001356018 0.000429296 -0.000553493 2 1 -0.000383716 0.002720267 -0.002253378 3 1 -0.000802564 0.002028807 0.003384061 4 1 -0.003654384 -0.001779676 -0.000605947 5 6 -0.002108150 0.002802090 0.006340996 6 1 -0.000656121 -0.002499626 0.002090474 7 6 0.001130470 -0.003684226 0.004564287 8 1 -0.000405758 0.002699376 0.002950868 9 6 -0.000195861 -0.003768041 -0.003102396 10 1 0.000114933 -0.002133981 0.003555792 11 1 0.009799721 0.005231987 0.004496962 12 6 0.000174268 0.000034119 -0.000336833 13 1 0.000626540 0.001705040 -0.003287771 14 1 0.003053352 -0.003043433 0.000054629 15 1 0.002312000 0.003061615 0.002724633 16 8 -0.008959954 0.006789332 -0.008881829 17 8 0.000919728 -0.017714525 -0.003749416 18 1 -0.009277228 -0.004820517 -0.003850399 19 8 -0.003536533 0.012571561 0.008818167 20 8 0.013205276 -0.000629465 -0.012359406 ------------------------------------------------------------------- Cartesian Forces: Max 0.017714525 RMS 0.005223476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017514649 RMS 0.004032184 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 --- -0.21465 0.00155 0.00182 0.00609 0.01357 Eigenvalues --- 0.01617 0.02212 0.02945 0.03584 0.04127 Eigenvalues --- 0.04344 0.04418 0.04851 0.05581 0.05647 Eigenvalues --- 0.05892 0.06483 0.07233 0.07569 0.10061 Eigenvalues --- 0.10967 0.11905 0.12311 0.13783 0.14519 Eigenvalues --- 0.14742 0.15094 0.17641 0.17962 0.18397 Eigenvalues --- 0.20442 0.22414 0.24136 0.25677 0.26918 Eigenvalues --- 0.28665 0.28990 0.30451 0.30851 0.31611 Eigenvalues --- 0.32277 0.32703 0.33067 0.33120 0.33305 Eigenvalues --- 0.33494 0.33819 0.34039 0.35015 0.44334 Eigenvalues --- 0.46302 0.48800 0.62085 1.39803 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 -0.93970 0.13382 0.11251 0.10941 0.08299 D30 D17 A9 A16 D21 1 -0.07207 0.07002 -0.06357 -0.06194 -0.06109 RFO step: Lambda0=4.009086884D-04 Lambda=-4.22206478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02760511 RMS(Int)= 0.00018665 Iteration 2 RMS(Cart)= 0.00024337 RMS(Int)= 0.00002361 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06669 -0.00346 0.00000 -0.00968 -0.00968 2.05700 R2 2.07059 -0.00400 0.00000 -0.01216 -0.01216 2.05843 R3 2.06765 -0.00408 0.00000 -0.01168 -0.01168 2.05597 R4 2.87476 -0.00699 0.00000 -0.02032 -0.02032 2.85444 R5 2.07638 -0.00328 0.00000 -0.00852 -0.00852 2.06786 R6 2.93887 -0.00721 0.00000 -0.01763 -0.01763 2.92124 R7 2.72290 -0.00992 0.00000 -0.03023 -0.03023 2.69267 R8 2.08433 -0.00392 0.00000 -0.01252 -0.01252 2.07181 R9 2.86173 -0.00731 0.00000 -0.01801 -0.01801 2.84372 R10 2.70640 -0.01023 0.00000 -0.02897 -0.02897 2.67743 R11 2.07027 -0.00412 0.00000 -0.01116 -0.01116 2.05910 R12 2.84810 -0.00643 0.00000 -0.01435 -0.01435 2.83375 R13 2.25155 -0.01197 0.00000 0.02682 0.02682 2.27837 R14 2.06254 -0.00372 0.00000 -0.01053 -0.01053 2.05201 R15 2.06971 -0.00429 0.00000 -0.01262 -0.01262 2.05709 R16 2.08365 -0.00463 0.00000 -0.01460 -0.01460 2.06905 R17 2.69261 -0.01646 0.00000 -0.06793 -0.06793 2.62468 R18 1.85328 -0.01105 0.00000 -0.02401 -0.02401 1.82927 R19 2.75603 -0.01751 0.00000 -0.06501 -0.06501 2.69101 A1 1.88549 0.00063 0.00000 0.00087 0.00086 1.88635 A2 1.90541 0.00066 0.00000 0.00154 0.00154 1.90695 A3 1.94471 -0.00102 0.00000 -0.00679 -0.00680 1.93792 A4 1.89225 0.00050 0.00000 0.00316 0.00315 1.89540 A5 1.91375 -0.00034 0.00000 -0.00055 -0.00056 1.91319 A6 1.92115 -0.00037 0.00000 0.00201 0.00201 1.92317 A7 1.93676 0.00091 0.00000 0.00469 0.00461 1.94137 A8 1.99838 -0.00143 0.00000 -0.01025 -0.01026 1.98812 A9 1.86745 -0.00037 0.00000 0.00454 0.00454 1.87198 A10 1.90268 -0.00017 0.00000 -0.00663 -0.00664 1.89605 A11 1.88603 0.00006 0.00000 0.00484 0.00482 1.89085 A12 1.86795 0.00109 0.00000 0.00393 0.00395 1.87190 A13 1.88052 0.00050 0.00000 -0.00446 -0.00453 1.87599 A14 1.93184 -0.00106 0.00000 -0.01208 -0.01211 1.91973 A15 1.94112 0.00016 0.00000 0.00644 0.00645 1.94757 A16 1.92509 -0.00013 0.00000 -0.00168 -0.00176 1.92333 A17 1.77538 0.00037 0.00000 0.01030 0.01030 1.78568 A18 2.00072 0.00031 0.00000 0.00278 0.00280 2.00352 A19 1.93470 0.00020 0.00000 -0.00504 -0.00511 1.92959 A20 2.10281 -0.00085 0.00000 -0.00696 -0.00702 2.09579 A21 1.99510 0.00067 0.00000 -0.00169 -0.00178 1.99333 A22 1.95138 -0.00048 0.00000 -0.00323 -0.00324 1.94814 A23 1.93207 -0.00031 0.00000 -0.00077 -0.00077 1.93129 A24 1.91920 -0.00101 0.00000 -0.00336 -0.00337 1.91584 A25 1.90708 0.00048 0.00000 0.00024 0.00024 1.90732 A26 1.87769 0.00067 0.00000 0.00257 0.00256 1.88025 A27 1.87402 0.00073 0.00000 0.00499 0.00500 1.87901 A28 1.89280 -0.00242 0.00000 0.00668 0.00668 1.89948 A29 1.77541 -0.00148 0.00000 0.00826 0.00826 1.78367 A30 1.93032 -0.00394 0.00000 0.00491 0.00491 1.93523 A31 1.78296 -0.00159 0.00000 0.01433 0.01433 1.79729 D1 -3.13652 0.00028 0.00000 0.00284 0.00286 -3.13366 D2 -0.97363 -0.00032 0.00000 -0.01014 -0.01015 -0.98378 D3 1.09299 -0.00007 0.00000 -0.00822 -0.00824 1.08475 D4 -1.05000 0.00020 0.00000 -0.00073 -0.00071 -1.05071 D5 1.11289 -0.00040 0.00000 -0.01371 -0.01372 1.09917 D6 -3.10368 -0.00014 0.00000 -0.01179 -0.01181 -3.11548 D7 1.03020 0.00037 0.00000 0.00405 0.00407 1.03427 D8 -3.09010 -0.00022 0.00000 -0.00894 -0.00894 -3.09904 D9 -1.02347 0.00003 0.00000 -0.00702 -0.00703 -1.03051 D10 -1.04919 -0.00053 0.00000 -0.02521 -0.02521 -1.07440 D11 3.12778 -0.00005 0.00000 -0.01315 -0.01320 3.11458 D12 0.88246 0.00025 0.00000 -0.01231 -0.01234 0.87012 D13 1.13178 -0.00051 0.00000 -0.03186 -0.03182 1.09996 D14 -0.97444 -0.00003 0.00000 -0.01981 -0.01980 -0.99424 D15 3.06342 0.00026 0.00000 -0.01897 -0.01894 3.04448 D16 -3.11552 0.00005 0.00000 -0.02747 -0.02745 3.14021 D17 1.06145 0.00053 0.00000 -0.01541 -0.01544 1.04601 D18 -1.18388 0.00082 0.00000 -0.01457 -0.01458 -1.19845 D19 2.95363 0.00142 0.00000 0.01286 0.01286 2.96649 D20 0.86699 0.00052 0.00000 0.00225 0.00225 0.86924 D21 -1.17987 0.00012 0.00000 0.00546 0.00546 -1.17441 D22 1.15062 -0.00001 0.00000 0.01794 0.01793 1.16855 D23 -2.73555 0.00033 0.00000 0.00031 0.00033 -2.73522 D24 -0.92889 0.00012 0.00000 0.03221 0.03218 -0.89670 D25 1.46813 0.00047 0.00000 0.01458 0.01458 1.48272 D26 -2.91985 -0.00044 0.00000 0.01868 0.01867 -2.90118 D27 -0.52283 -0.00009 0.00000 0.00105 0.00107 -0.52176 D28 1.33594 -0.00077 0.00000 -0.02024 -0.02026 1.31568 D29 -2.94907 0.00005 0.00000 -0.01738 -0.01737 -2.96644 D30 -0.87200 0.00028 0.00000 -0.01145 -0.01145 -0.88344 D31 0.96378 -0.00012 0.00000 0.01534 0.01534 0.97912 D32 3.09449 -0.00007 0.00000 0.01285 0.01285 3.10734 D33 -1.12083 0.00001 0.00000 0.01643 0.01643 -1.10440 D34 -2.94610 0.00003 0.00000 -0.00427 -0.00427 -2.95036 D35 -0.81539 0.00008 0.00000 -0.00676 -0.00676 -0.82214 D36 1.25248 0.00016 0.00000 -0.00318 -0.00318 1.24930 D37 0.86756 -0.00004 0.00000 -0.00768 -0.00768 0.85988 D38 -1.15810 0.00199 0.00000 0.03874 0.03874 -1.11936 Item Value Threshold Converged? Maximum Force 0.017515 0.000450 NO RMS Force 0.004032 0.000300 NO Maximum Displacement 0.083511 0.001800 NO RMS Displacement 0.027596 0.001200 NO Predicted change in Energy=-1.959688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408538 -0.671895 -0.521790 2 1 0 2.297592 -1.407192 0.273133 3 1 0 2.502705 -1.206572 -1.466129 4 1 0 3.317933 -0.098232 -0.355664 5 6 0 1.213465 0.250201 -0.578063 6 1 0 1.317989 0.985808 -1.381414 7 6 0 -0.136135 -0.483195 -0.752361 8 1 0 -0.098501 -1.019794 -1.707682 9 6 0 -1.265168 0.511670 -0.759368 10 1 0 -1.213518 1.142789 -1.646114 11 1 0 -0.736785 1.383235 0.108428 12 6 0 -2.652937 0.076162 -0.394543 13 1 0 -2.682404 -0.384000 0.588571 14 1 0 -3.338828 0.921173 -0.416604 15 1 0 -3.011924 -0.662022 -1.119119 16 8 0 1.158446 0.947104 0.663563 17 8 0 0.216165 1.962842 0.566203 18 1 0 0.216220 -0.528827 1.703946 19 8 0 -0.280207 -1.538818 0.181623 20 8 0 -0.579398 -1.031939 1.478310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088519 0.000000 3 H 1.089277 1.762768 0.000000 4 H 1.087972 1.774783 1.768091 0.000000 5 C 1.510505 2.155648 2.138454 2.144679 0.000000 6 H 2.162459 3.069788 2.493444 2.495412 1.094265 7 C 2.562056 2.797934 2.827758 3.498021 1.545855 8 H 2.795107 3.132885 2.619066 3.788040 2.147133 9 C 3.866961 4.176284 4.201040 4.641096 2.498972 10 H 4.204340 4.744871 4.400251 4.872313 2.797801 11 H 3.809696 4.125658 4.436285 4.341757 2.357650 12 C 5.118038 5.210937 5.419811 5.973542 3.874666 13 H 5.218570 5.093798 5.637710 6.080895 4.115950 14 H 5.964993 6.137283 6.304943 6.734639 4.604307 15 H 5.453284 5.539368 5.552304 6.400609 4.356467 16 O 2.364096 2.644390 3.313750 2.606709 1.424899 17 O 3.596118 3.971820 4.404977 3.836512 2.288470 18 H 3.127400 2.674109 3.966955 3.748070 2.609396 19 O 2.911304 2.582778 3.251164 3.912872 2.451278 20 O 3.613557 3.141709 4.266096 4.407318 3.014451 6 7 8 9 10 6 H 0.000000 7 C 2.160591 0.000000 8 H 2.476961 1.096355 0.000000 9 C 2.698971 1.504832 2.146112 0.000000 10 H 2.550144 2.145546 2.433890 1.089631 0.000000 11 H 2.568982 2.141331 3.078995 1.338612 1.833986 12 C 4.191613 2.602923 3.074183 1.499556 2.185417 13 H 4.664800 2.879484 3.514764 2.151214 3.079371 14 H 4.756151 3.513150 3.991736 2.141318 2.465309 15 H 4.640289 2.904591 2.993733 2.134978 2.601793 16 O 2.051556 2.393018 3.327372 2.843983 3.316490 17 O 2.441684 2.801040 3.763734 2.461176 2.758773 18 H 3.609357 2.481871 3.461113 3.056969 4.007661 19 O 3.372099 1.416836 1.967708 2.461730 3.376789 20 O 3.981131 2.339551 3.222104 2.803608 3.859219 11 12 13 14 15 11 H 0.000000 12 C 2.373407 0.000000 13 H 2.671908 1.085878 0.000000 14 H 2.694399 1.088566 1.773343 0.000000 15 H 3.296392 1.094896 1.761273 1.762640 0.000000 16 O 2.022445 4.050280 4.065660 4.625246 4.812403 17 O 1.205660 3.565718 3.729594 3.832618 4.488962 18 H 2.666435 3.605791 3.109189 4.386068 4.290495 19 O 2.958414 2.927453 2.696250 3.970465 3.150076 20 O 2.781082 3.005833 2.373625 3.875538 3.577800 16 17 18 19 20 16 O 0.000000 17 O 1.388919 0.000000 18 H 2.036801 2.739137 0.000000 19 O 2.912352 3.557515 1.893142 0.000000 20 O 2.756906 3.230105 0.968009 1.424022 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 2.404982 -0.667643 -0.531710 2 1 0 2.296082 -1.410708 0.256243 3 1 0 2.495637 -1.192997 -1.481610 4 1 0 3.315356 -0.096325 -0.362897 5 6 0 1.210438 0.255842 -0.574904 6 1 0 1.312887 0.999305 -1.371260 7 6 0 -0.140289 -0.474797 -0.752024 8 1 0 -0.106204 -1.001922 -1.712738 9 6 0 -1.268576 0.520917 -0.745449 10 1 0 -1.219354 1.160762 -1.626057 11 1 0 -0.736678 1.383443 0.129204 12 6 0 -2.655474 0.082831 -0.380396 13 1 0 -2.682065 -0.387039 0.598198 14 1 0 -3.340785 0.928522 -0.391818 15 1 0 -3.017403 -0.647866 -1.111071 16 8 0 1.160030 0.940435 0.673746 17 8 0 0.218214 1.957781 0.589566 18 1 0 0.220093 -0.545051 1.702537 19 8 0 -0.282103 -1.539527 0.171915 20 8 0 -0.576647 -1.045316 1.474543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1229385 1.4049217 1.1815645 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 528.1684881779 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 = 528.1558839181 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts37.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006633 -0.002031 -0.000286 Ang= -0.80 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) = -497.818427925 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 0.000096481 -0.000077430 0.000044537 2 1 0.000034102 0.000022512 0.000022388 3 1 -0.000033555 -0.000051878 0.000011105 4 1 0.000028918 0.000010436 -0.000017749 5 6 0.000170170 -0.000070653 -0.000219723 6 1 0.000035099 -0.000107518 -0.000080289 7 6 -0.000001320 -0.000236876 -0.000421545 8 1 0.000069763 0.000188961 -0.000115851 9 6 -0.000239447 -0.000083180 -0.000073103 10 1 -0.000079643 -0.000114765 -0.000121700 11 1 -0.000121740 0.000234804 0.000247915 12 6 -0.000079457 -0.000141367 -0.000138202 13 1 -0.000020396 0.000027712 0.000029975 14 1 -0.000014423 0.000025699 -0.000000010 15 1 -0.000044600 -0.000058030 0.000013094 16 8 0.000693393 -0.000700512 0.000307408 17 8 -0.000408600 0.001383324 0.000249003 18 1 0.000222151 0.000272610 0.000229994 19 8 0.000061972 -0.000819359 -0.001388194 20 8 -0.000368867 0.000295508 0.001420947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420947 RMS 0.000385854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002591071 RMS 0.000512976 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 --- -0.21169 0.00092 0.00168 0.00380 0.01331 Eigenvalues --- 0.01605 0.02197 0.02919 0.03574 0.04127 Eigenvalues --- 0.04342 0.04409 0.04837 0.05580 0.05647 Eigenvalues --- 0.05886 0.06481 0.07233 0.07571 0.10060 Eigenvalues --- 0.10968 0.11905 0.12311 0.13783 0.14519 Eigenvalues --- 0.14742 0.15093 0.17652 0.17962 0.18662 Eigenvalues --- 0.20490 0.22562 0.24132 0.25829 0.26966 Eigenvalues --- 0.28754 0.29031 0.30566 0.30844 0.31613 Eigenvalues --- 0.32405 0.32722 0.33090 0.33120 0.33274 Eigenvalues --- 0.33496 0.33887 0.34145 0.35067 0.44394 Eigenvalues --- 0.46416 0.48938 0.62090 1.40939 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 -0.94214 0.12558 0.11030 0.10831 0.08156 D30 D17 A9 A16 D21 1 -0.07247 0.06873 -0.06199 -0.06143 -0.05962 RFO step: Lambda0=6.204209381D-06 Lambda=-1.13164202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03819530 RMS(Int)= 0.00067887 Iteration 2 RMS(Cart)= 0.00082996 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 -0.00020 -0.00020 2.05680 R2 2.05843 0.00001 0.00000 -0.00026 -0.00026 2.05817 R3 2.05597 0.00003 0.00000 -0.00034 -0.00034 2.05563 R4 2.85444 0.00016 0.00000 0.00104 0.00104 2.85549 R5 2.06786 -0.00001 0.00000 -0.00034 -0.00034 2.06752 R6 2.92124 0.00080 0.00000 0.00150 0.00150 2.92274 R7 2.69267 0.00115 0.00000 0.00091 0.00091 2.69358 R8 2.07181 0.00001 0.00000 -0.00035 -0.00035 2.07146 R9 2.84372 0.00014 0.00000 0.00320 0.00320 2.84692 R10 2.67743 0.00037 0.00000 -0.00244 -0.00244 2.67500 R11 2.05910 0.00003 0.00000 0.00009 0.00009 2.05919 R12 2.83375 0.00016 0.00000 0.00100 0.00100 2.83475 R13 2.27837 -0.00011 0.00000 0.00171 0.00171 2.28007 R14 2.05201 0.00001 0.00000 0.00035 0.00035 2.05236 R15 2.05709 0.00003 0.00000 -0.00045 -0.00045 2.05664 R16 2.06905 0.00004 0.00000 -0.00036 -0.00036 2.06870 R17 2.62468 0.00151 0.00000 0.00428 0.00428 2.62896 R18 1.82927 0.00038 0.00000 0.00196 0.00196 1.83123 R19 2.69101 0.00173 0.00000 0.01049 0.01049 2.70150 A1 1.88635 -0.00001 0.00000 -0.00281 -0.00281 1.88354 A2 1.90695 -0.00002 0.00000 -0.00024 -0.00024 1.90671 A3 1.93792 0.00002 0.00000 -0.00033 -0.00033 1.93759 A4 1.89540 0.00001 0.00000 0.00194 0.00194 1.89734 A5 1.91319 0.00000 0.00000 0.00057 0.00057 1.91376 A6 1.92317 0.00001 0.00000 0.00086 0.00086 1.92402 A7 1.94137 0.00026 0.00000 -0.00099 -0.00100 1.94037 A8 1.98812 -0.00083 0.00000 -0.00206 -0.00206 1.98606 A9 1.87198 -0.00069 0.00000 -0.00360 -0.00360 1.86839 A10 1.89605 0.00006 0.00000 -0.00296 -0.00298 1.89307 A11 1.89085 -0.00013 0.00000 0.00433 0.00433 1.89518 A12 1.87190 0.00139 0.00000 0.00596 0.00596 1.87786 A13 1.87599 -0.00036 0.00000 -0.00729 -0.00729 1.86871 A14 1.91973 0.00109 0.00000 0.00471 0.00470 1.92443 A15 1.94757 -0.00042 0.00000 0.00341 0.00340 1.95097 A16 1.92333 -0.00040 0.00000 -0.00645 -0.00645 1.91688 A17 1.78568 0.00024 0.00000 0.00425 0.00426 1.78994 A18 2.00352 -0.00026 0.00000 0.00026 0.00024 2.00376 A19 1.92959 0.00001 0.00000 -0.00203 -0.00206 1.92753 A20 2.09579 -0.00009 0.00000 -0.00538 -0.00541 2.09038 A21 1.99333 -0.00002 0.00000 -0.00212 -0.00215 1.99118 A22 1.94814 0.00000 0.00000 -0.00115 -0.00115 1.94699 A23 1.93129 -0.00003 0.00000 -0.00006 -0.00006 1.93123 A24 1.91584 0.00008 0.00000 0.00078 0.00078 1.91662 A25 1.90732 -0.00002 0.00000 0.00064 0.00064 1.90796 A26 1.88025 -0.00003 0.00000 -0.00318 -0.00318 1.87707 A27 1.87901 -0.00001 0.00000 0.00304 0.00304 1.88205 A28 1.89948 0.00259 0.00000 0.00386 0.00386 1.90333 A29 1.78367 0.00061 0.00000 -0.00352 -0.00352 1.78015 A30 1.93523 0.00032 0.00000 -0.00172 -0.00172 1.93351 A31 1.79729 0.00033 0.00000 0.00455 0.00455 1.80184 D1 -3.13366 -0.00005 0.00000 -0.04502 -0.04502 3.10450 D2 -0.98378 -0.00040 0.00000 -0.05129 -0.05129 -1.03508 D3 1.08475 0.00037 0.00000 -0.04751 -0.04751 1.03723 D4 -1.05071 -0.00006 0.00000 -0.04836 -0.04836 -1.09906 D5 1.09917 -0.00040 0.00000 -0.05462 -0.05462 1.04455 D6 -3.11548 0.00037 0.00000 -0.05084 -0.05084 3.11686 D7 1.03427 -0.00005 0.00000 -0.04508 -0.04508 0.98919 D8 -3.09904 -0.00039 0.00000 -0.05134 -0.05134 3.13280 D9 -1.03051 0.00038 0.00000 -0.04756 -0.04756 -1.07807 D10 -1.07440 -0.00003 0.00000 -0.03780 -0.03780 -1.11220 D11 3.11458 0.00005 0.00000 -0.02831 -0.02831 3.08627 D12 0.87012 -0.00014 0.00000 -0.03508 -0.03510 0.83503 D13 1.09996 -0.00024 0.00000 -0.04285 -0.04284 1.05712 D14 -0.99424 -0.00016 0.00000 -0.03337 -0.03336 -1.02760 D15 3.04448 -0.00035 0.00000 -0.04014 -0.04014 3.00434 D16 3.14021 0.00039 0.00000 -0.03611 -0.03610 3.10411 D17 1.04601 0.00047 0.00000 -0.02662 -0.02662 1.01939 D18 -1.19845 0.00028 0.00000 -0.03339 -0.03340 -1.23186 D19 2.96649 -0.00032 0.00000 0.00182 0.00182 2.96831 D20 0.86924 -0.00017 0.00000 0.00265 0.00266 0.87190 D21 -1.17441 -0.00091 0.00000 0.00072 0.00070 -1.17371 D22 1.16855 0.00003 0.00000 0.03939 0.03938 1.20793 D23 -2.73522 -0.00010 0.00000 0.02726 0.02726 -2.70795 D24 -0.89670 0.00004 0.00000 0.04940 0.04940 -0.84731 D25 1.48272 -0.00008 0.00000 0.03727 0.03728 1.51999 D26 -2.90118 0.00017 0.00000 0.04825 0.04824 -2.85294 D27 -0.52176 0.00004 0.00000 0.03612 0.03612 -0.48564 D28 1.31568 0.00037 0.00000 -0.02810 -0.02810 1.28757 D29 -2.96644 -0.00008 0.00000 -0.03281 -0.03280 -2.99924 D30 -0.88344 -0.00054 0.00000 -0.03773 -0.03773 -0.92117 D31 0.97912 0.00010 0.00000 0.05291 0.05290 1.03202 D32 3.10734 0.00006 0.00000 0.05289 0.05288 -3.12296 D33 -1.10440 0.00008 0.00000 0.05710 0.05709 -1.04731 D34 -2.95036 -0.00002 0.00000 0.04033 0.04033 -2.91003 D35 -0.82214 -0.00006 0.00000 0.04031 0.04032 -0.78183 D36 1.24930 -0.00004 0.00000 0.04452 0.04452 1.29382 D37 0.85988 0.00049 0.00000 0.00722 0.00722 0.86710 D38 -1.11936 0.00007 0.00000 0.06401 0.06401 -1.05535 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.104663 0.001800 NO RMS Displacement 0.038258 0.001200 NO Predicted change in Energy=-5.714149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400758 -0.676614 -0.497097 2 1 0 2.293304 -1.377721 0.328459 3 1 0 2.474634 -1.252653 -1.418477 4 1 0 3.318529 -0.107357 -0.366937 5 6 0 1.213987 0.255533 -0.574371 6 1 0 1.336666 0.985582 -1.379975 7 6 0 -0.137478 -0.470028 -0.772418 8 1 0 -0.093417 -0.972280 -1.745757 9 6 0 -1.269732 0.523694 -0.760920 10 1 0 -1.236391 1.148899 -1.652774 11 1 0 -0.738613 1.405039 0.101534 12 6 0 -2.649447 0.076389 -0.378080 13 1 0 -2.669939 -0.340249 0.624679 14 1 0 -3.352125 0.905315 -0.437969 15 1 0 -2.991163 -0.703193 -1.066458 16 8 0 1.150022 0.954451 0.666244 17 8 0 0.216673 1.980766 0.561707 18 1 0 0.230262 -0.552531 1.658034 19 8 0 -0.288788 -1.553216 0.126238 20 8 0 -0.554493 -1.081327 1.449263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088411 0.000000 3 H 1.089137 1.760768 0.000000 4 H 1.087795 1.774398 1.769066 0.000000 5 C 1.511058 2.155816 2.139245 2.145650 0.000000 6 H 2.162097 3.069056 2.511205 2.479625 1.094085 7 C 2.561470 2.818606 2.802325 3.498561 1.546648 8 H 2.804903 3.187976 2.603960 3.780292 2.142189 9 C 3.870768 4.182984 4.196197 4.648181 2.505109 10 H 4.230478 4.771566 4.426517 4.896820 2.822306 11 H 3.814091 4.121622 4.438324 4.355136 2.364500 12 C 5.107421 5.200425 5.394903 5.970814 3.872563 13 H 5.204181 5.079161 5.610134 6.074479 4.108231 14 H 5.966713 6.137633 6.290417 6.747456 4.614130 15 H 5.421965 5.506939 5.504613 6.376250 4.341036 16 O 2.361795 2.619202 3.312396 2.626275 1.425379 17 O 3.599022 3.955533 4.412994 3.852810 2.293848 18 H 3.061215 2.589373 3.871988 3.719688 2.569886 19 O 2.896660 2.595938 3.180092 3.917456 2.453723 20 O 3.561688 3.074736 4.174793 4.387197 3.001634 6 7 8 9 10 6 H 0.000000 7 C 2.158942 0.000000 8 H 2.451970 1.096170 0.000000 9 C 2.718434 1.506524 2.142793 0.000000 10 H 2.592627 2.145591 2.411314 1.089677 0.000000 11 H 2.584106 2.154305 3.079027 1.342641 1.841463 12 C 4.209456 2.600780 3.082781 1.500087 2.184456 13 H 4.672190 2.895182 3.557654 2.151014 3.075616 14 H 4.783156 3.512460 3.981815 2.141563 2.451818 15 H 4.656218 2.878254 2.988443 2.135867 2.617869 16 O 2.054950 2.399280 3.328090 2.842105 3.333260 17 O 2.452530 2.812775 3.760456 2.466131 2.776206 18 H 3.580422 2.459499 3.444815 3.042956 4.000923 19 O 3.369907 1.415547 1.969777 2.462286 3.371092 20 O 3.981606 2.341678 3.229960 2.823574 3.880919 11 12 13 14 15 11 H 0.000000 12 C 2.376263 0.000000 13 H 2.655133 1.086063 0.000000 14 H 2.715001 1.088330 1.773704 0.000000 15 H 3.298913 1.094707 1.759221 1.764254 0.000000 16 O 2.022096 4.037025 4.033619 4.635842 4.785338 17 O 1.206563 3.567141 3.704539 3.859050 4.488293 18 H 2.682068 3.582460 3.086107 4.399095 4.221746 19 O 2.992361 2.912500 2.718384 3.968216 3.073743 20 O 2.834129 3.011366 2.388357 3.916011 3.522670 16 17 18 19 20 16 O 0.000000 17 O 1.391183 0.000000 18 H 2.024994 2.760383 0.000000 19 O 2.941118 3.596409 1.901889 0.000000 20 O 2.768191 3.280072 0.969046 1.429572 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 2.393504 -0.673379 -0.514129 2 1 0 2.293781 -1.379070 0.308486 3 1 0 2.457369 -1.244235 -1.439474 4 1 0 3.313137 -0.105754 -0.390133 5 6 0 1.206956 0.260333 -0.573962 6 1 0 1.322137 0.994838 -1.376619 7 6 0 -0.147203 -0.462789 -0.762293 8 1 0 -0.113607 -0.959535 -1.738870 9 6 0 -1.278266 0.531939 -0.733568 10 1 0 -1.253408 1.162178 -1.622150 11 1 0 -0.737459 1.407851 0.128402 12 6 0 -2.654450 0.083790 -0.339182 13 1 0 -2.665114 -0.338529 0.661351 14 1 0 -3.356858 0.913718 -0.387169 15 1 0 -3.003981 -0.691533 -1.028446 16 8 0 1.156391 0.952241 0.671193 17 8 0 0.223069 1.980031 0.582041 18 1 0 0.245283 -0.559477 1.663762 19 8 0 -0.290421 -1.550928 0.131695 20 8 0 -0.542104 -1.086322 1.460029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1056562 1.4173869 1.1745033 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 527.6764180727 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 = 527.6637568260 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts37.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002652 -0.003174 -0.000530 Ang= -0.48 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) = -497.818382820 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 -0.000020641 -0.000003306 -0.000149166 2 1 0.000026000 -0.000090904 0.000029563 3 1 0.000087140 0.000039746 -0.000097978 4 1 0.000051299 0.000024085 0.000075501 5 6 -0.000133089 -0.000120767 -0.000220489 6 1 -0.000083856 0.000314577 0.000197821 7 6 -0.000022089 0.000704205 0.000177952 8 1 -0.000118486 -0.000556703 0.000210985 9 6 -0.000059790 -0.000127860 -0.000409653 10 1 0.000167925 0.000357485 0.000192553 11 1 0.000390709 -0.000147861 -0.000002808 12 6 0.000132652 0.000153929 0.000209182 13 1 -0.000023757 -0.000104109 0.000033744 14 1 -0.000073897 0.000049273 0.000023987 15 1 -0.000043164 0.000009079 -0.000080070 16 8 -0.000200649 0.000122005 0.000097405 17 8 -0.000252241 -0.000693347 -0.000449816 18 1 -0.000058648 -0.000264640 -0.000113244 19 8 0.000336402 0.000374497 0.001181504 20 8 -0.000101820 -0.000039382 -0.000906974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181504 RMS 0.000295353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002157246 RMS 0.000389239 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.21209 0.00112 0.00168 0.00606 0.01349 Eigenvalues --- 0.01611 0.02207 0.02936 0.03578 0.04128 Eigenvalues --- 0.04343 0.04414 0.04846 0.05580 0.05647 Eigenvalues --- 0.05890 0.06481 0.07232 0.07571 0.10059 Eigenvalues --- 0.10968 0.11905 0.12311 0.13783 0.14519 Eigenvalues --- 0.14742 0.15094 0.17652 0.17962 0.18637 Eigenvalues --- 0.20488 0.22552 0.24133 0.25820 0.26963 Eigenvalues --- 0.28748 0.29027 0.30560 0.30850 0.31613 Eigenvalues --- 0.32400 0.32727 0.33088 0.33122 0.33286 Eigenvalues --- 0.33497 0.33883 0.34139 0.35061 0.44393 Eigenvalues --- 0.46408 0.48923 0.62089 1.41049 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 -0.94168 0.12641 0.11055 0.10818 0.08175 D30 D17 A9 A16 D21 1 -0.07116 0.07005 -0.06182 -0.06086 -0.06021 RFO step: Lambda0=1.131611593D-06 Lambda=-1.31155347D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02655855 RMS(Int)= 0.00032186 Iteration 2 RMS(Cart)= 0.00039050 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00008 0.00000 0.00020 0.00020 2.05700 R2 2.05817 0.00007 0.00000 0.00026 0.00026 2.05843 R3 2.05563 0.00006 0.00000 0.00033 0.00033 2.05596 R4 2.85549 0.00013 0.00000 -0.00032 -0.00032 2.85516 R5 2.06752 0.00005 0.00000 0.00019 0.00019 2.06771 R6 2.92274 -0.00045 0.00000 -0.00077 -0.00077 2.92197 R7 2.69358 -0.00066 0.00000 0.00027 0.00027 2.69385 R8 2.07146 0.00006 0.00000 0.00030 0.00030 2.07176 R9 2.84692 0.00015 0.00000 -0.00169 -0.00169 2.84522 R10 2.67500 0.00003 0.00000 0.00238 0.00238 2.67737 R11 2.05919 0.00005 0.00000 0.00005 0.00005 2.05924 R12 2.83475 0.00002 0.00000 -0.00029 -0.00029 2.83446 R13 2.28007 -0.00024 0.00000 0.00215 0.00215 2.28223 R14 2.05236 0.00007 0.00000 -0.00015 -0.00015 2.05221 R15 2.05664 0.00008 0.00000 0.00045 0.00045 2.05709 R16 2.06870 0.00006 0.00000 0.00034 0.00034 2.06904 R17 2.62896 -0.00068 0.00000 -0.00080 -0.00080 2.62816 R18 1.83123 -0.00022 0.00000 -0.00095 -0.00095 1.83028 R19 2.70150 -0.00102 0.00000 -0.00416 -0.00416 2.69734 A1 1.88354 -0.00001 0.00000 0.00192 0.00192 1.88546 A2 1.90671 -0.00004 0.00000 -0.00005 -0.00005 1.90667 A3 1.93759 0.00008 0.00000 0.00038 0.00038 1.93797 A4 1.89734 -0.00003 0.00000 -0.00126 -0.00126 1.89609 A5 1.91376 0.00002 0.00000 -0.00038 -0.00038 1.91338 A6 1.92402 -0.00002 0.00000 -0.00061 -0.00061 1.92342 A7 1.94037 -0.00024 0.00000 0.00072 0.00072 1.94108 A8 1.98606 0.00075 0.00000 0.00174 0.00174 1.98781 A9 1.86839 0.00052 0.00000 0.00240 0.00240 1.87078 A10 1.89307 -0.00003 0.00000 0.00219 0.00219 1.89525 A11 1.89518 0.00007 0.00000 -0.00324 -0.00324 1.89194 A12 1.87786 -0.00112 0.00000 -0.00429 -0.00429 1.87357 A13 1.86871 0.00031 0.00000 0.00520 0.00520 1.87390 A14 1.92443 -0.00077 0.00000 -0.00297 -0.00298 1.92145 A15 1.95097 0.00026 0.00000 -0.00260 -0.00260 1.94837 A16 1.91688 0.00031 0.00000 0.00470 0.00469 1.92157 A17 1.78994 -0.00026 0.00000 -0.00328 -0.00327 1.78667 A18 2.00376 0.00022 0.00000 -0.00024 -0.00025 2.00350 A19 1.92753 0.00005 0.00000 0.00135 0.00134 1.92886 A20 2.09038 0.00014 0.00000 0.00332 0.00331 2.09369 A21 1.99118 0.00001 0.00000 0.00122 0.00120 1.99238 A22 1.94699 0.00006 0.00000 0.00090 0.00090 1.94789 A23 1.93123 0.00004 0.00000 -0.00004 -0.00004 1.93119 A24 1.91662 -0.00003 0.00000 -0.00034 -0.00034 1.91628 A25 1.90796 -0.00002 0.00000 -0.00063 -0.00063 1.90733 A26 1.87707 -0.00002 0.00000 0.00219 0.00219 1.87926 A27 1.88205 -0.00003 0.00000 -0.00213 -0.00213 1.87992 A28 1.90333 -0.00216 0.00000 -0.00281 -0.00281 1.90053 A29 1.78015 -0.00075 0.00000 0.00155 0.00155 1.78169 A30 1.93351 -0.00017 0.00000 0.00117 0.00117 1.93468 A31 1.80184 -0.00025 0.00000 -0.00340 -0.00340 1.79844 D1 3.10450 0.00000 0.00000 0.02762 0.02762 3.13212 D2 -1.03508 0.00034 0.00000 0.03238 0.03238 -1.00270 D3 1.03723 -0.00026 0.00000 0.02968 0.02968 1.06692 D4 -1.09906 0.00005 0.00000 0.02999 0.02999 -1.06907 D5 1.04455 0.00039 0.00000 0.03475 0.03475 1.07930 D6 3.11686 -0.00022 0.00000 0.03206 0.03206 -3.13427 D7 0.98919 0.00001 0.00000 0.02783 0.02783 1.01702 D8 3.13280 0.00036 0.00000 0.03259 0.03259 -3.11780 D9 -1.07807 -0.00025 0.00000 0.02989 0.02989 -1.04818 D10 -1.11220 0.00021 0.00000 0.02660 0.02660 -1.08560 D11 3.08627 0.00008 0.00000 0.01950 0.01950 3.10578 D12 0.83503 0.00020 0.00000 0.02431 0.02431 0.85934 D13 1.05712 0.00040 0.00000 0.03043 0.03044 1.08756 D14 -1.02760 0.00028 0.00000 0.02334 0.02334 -1.00426 D15 3.00434 0.00040 0.00000 0.02815 0.02815 3.03249 D16 3.10411 -0.00013 0.00000 0.02545 0.02546 3.12956 D17 1.01939 -0.00026 0.00000 0.01836 0.01836 1.03775 D18 -1.23186 -0.00014 0.00000 0.02317 0.02317 -1.20869 D19 2.96831 0.00021 0.00000 -0.00232 -0.00232 2.96599 D20 0.87190 0.00016 0.00000 -0.00275 -0.00275 0.86916 D21 -1.17371 0.00077 0.00000 -0.00131 -0.00131 -1.17502 D22 1.20793 -0.00014 0.00000 -0.02723 -0.02723 1.18070 D23 -2.70795 0.00009 0.00000 -0.01994 -0.01994 -2.72790 D24 -0.84731 -0.00024 0.00000 -0.03465 -0.03465 -0.88196 D25 1.51999 -0.00001 0.00000 -0.02737 -0.02737 1.49263 D26 -2.85294 -0.00027 0.00000 -0.03355 -0.03355 -2.88649 D27 -0.48564 -0.00003 0.00000 -0.02627 -0.02626 -0.51190 D28 1.28757 -0.00013 0.00000 0.01985 0.01985 1.30742 D29 -2.99924 0.00020 0.00000 0.02299 0.02299 -2.97625 D30 -0.92117 0.00052 0.00000 0.02643 0.02643 -0.89474 D31 1.03202 -0.00020 0.00000 -0.03638 -0.03638 0.99564 D32 -3.12296 -0.00016 0.00000 -0.03658 -0.03659 3.12364 D33 -1.04731 -0.00020 0.00000 -0.03946 -0.03946 -1.08677 D34 -2.91003 0.00006 0.00000 -0.02875 -0.02875 -2.93877 D35 -0.78183 0.00010 0.00000 -0.02895 -0.02895 -0.81078 D36 1.29382 0.00006 0.00000 -0.03183 -0.03182 1.26200 D37 0.86710 -0.00022 0.00000 -0.00337 -0.00337 0.86374 D38 -1.05535 -0.00026 0.00000 -0.04371 -0.04371 -1.09906 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.072536 0.001800 NO RMS Displacement 0.026529 0.001200 NO Predicted change in Energy=-6.694977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406736 -0.673687 -0.514622 2 1 0 2.298465 -1.396921 0.291650 3 1 0 2.492847 -1.223241 -1.451158 4 1 0 3.319120 -0.100914 -0.362428 5 6 0 1.214004 0.251667 -0.576975 6 1 0 1.324219 0.986107 -1.380527 7 6 0 -0.136599 -0.478882 -0.758722 8 1 0 -0.097296 -1.005078 -1.719713 9 6 0 -1.266737 0.515955 -0.759437 10 1 0 -1.220702 1.145601 -1.647628 11 1 0 -0.738396 1.390092 0.107225 12 6 0 -2.652297 0.075856 -0.390205 13 1 0 -2.679365 -0.372114 0.598707 14 1 0 -3.343561 0.916118 -0.423243 15 1 0 -3.005772 -0.674560 -1.104843 16 8 0 1.156362 0.948874 0.665078 17 8 0 0.217025 1.969617 0.565338 18 1 0 0.220334 -0.535480 1.690906 19 8 0 -0.282915 -1.543586 0.164497 20 8 0 -0.572224 -1.046926 1.471025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088515 0.000000 3 H 1.089277 1.762194 0.000000 4 H 1.087969 1.774595 1.768524 0.000000 5 C 1.510886 2.156016 2.138922 2.145194 0.000000 6 H 2.162533 3.069878 2.500379 2.489531 1.094186 7 C 2.562437 2.806352 2.819135 3.498842 1.546241 8 H 2.798614 3.152585 2.613151 3.785714 2.145872 9 C 3.869055 4.180257 4.199733 4.644161 2.501443 10 H 4.213290 4.754971 4.409133 4.880114 2.805924 11 H 3.812838 4.126013 4.438355 4.348231 2.361357 12 C 5.115770 5.209994 5.411634 5.974097 3.874800 13 H 5.215254 5.091494 5.628334 6.081049 4.114567 14 H 5.966720 6.139517 6.300565 6.740131 4.608310 15 H 5.444594 5.532353 5.536768 6.394099 4.352362 16 O 2.363859 2.635640 3.314020 2.614449 1.425523 17 O 3.598361 3.967477 4.409077 3.843285 2.291331 18 H 3.108667 2.649269 3.938260 3.742660 2.598128 19 O 2.907259 2.588668 3.227665 3.915815 2.452240 20 O 3.599487 3.123184 4.238502 4.404435 3.011854 6 7 8 9 10 6 H 0.000000 7 C 2.160283 0.000000 8 H 2.469933 1.096327 0.000000 9 C 2.705522 1.505628 2.145523 0.000000 10 H 2.563865 2.145781 2.427480 1.089705 0.000000 11 H 2.575071 2.145947 3.079863 1.339538 1.836274 12 C 4.197853 2.602360 3.076368 1.499931 2.185162 13 H 4.668063 2.884385 3.527435 2.151450 3.078503 14 H 4.765444 3.513286 3.988742 2.141577 2.461364 15 H 4.645712 2.896592 2.991077 2.135620 2.606545 16 O 2.052817 2.395295 3.328185 2.843953 3.322310 17 O 2.445314 2.805945 3.764182 2.463678 2.764647 18 H 3.601040 2.476142 3.457417 3.053044 4.006049 19 O 3.371842 1.416805 1.968424 2.462370 3.375643 20 O 3.982595 2.341840 3.226162 2.810677 3.867001 11 12 13 14 15 11 H 0.000000 12 C 2.374378 0.000000 13 H 2.667262 1.085982 0.000000 14 H 2.700542 1.088567 1.773437 0.000000 15 H 3.297407 1.094886 1.760709 1.763218 0.000000 16 O 2.023854 4.047427 4.057366 4.629775 4.805363 17 O 1.207703 3.568249 3.724768 3.842515 4.490835 18 H 2.671150 3.599551 3.102877 4.390684 4.271220 19 O 2.969379 2.923055 2.702565 3.970281 3.127360 20 O 2.797610 3.008574 2.378309 3.888714 3.563132 16 17 18 19 20 16 O 0.000000 17 O 1.390762 0.000000 18 H 2.032678 2.746348 0.000000 19 O 2.921379 3.571163 1.897225 0.000000 20 O 2.760576 3.246955 0.968542 1.427370 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 2.401814 -0.670281 -0.526845 2 1 0 2.297250 -1.400076 0.273986 3 1 0 2.482275 -1.212129 -1.468360 4 1 0 3.315569 -0.099630 -0.374904 5 6 0 1.209654 0.256657 -0.575001 6 1 0 1.316187 0.997633 -1.373029 7 6 0 -0.142627 -0.471115 -0.755403 8 1 0 -0.109084 -0.989361 -1.720922 9 6 0 -1.271791 0.524734 -0.741690 10 1 0 -1.230000 1.161681 -1.624871 11 1 0 -0.737878 1.391168 0.129282 12 6 0 -2.655737 0.082865 -0.368542 13 1 0 -2.677835 -0.373265 0.616757 14 1 0 -3.346358 0.924009 -0.390833 15 1 0 -3.013837 -0.661273 -1.087429 16 8 0 1.159473 0.943593 0.673084 17 8 0 0.220592 1.965993 0.586948 18 1 0 0.227629 -0.548354 1.691683 19 8 0 -0.284927 -1.543303 0.159748 20 8 0 -0.566613 -1.057228 1.471910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160625 1.4078250 1.1788238 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 527.8453118913 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 = 527.8326909207 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts37.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001997 0.002180 0.000468 Ang= 0.34 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) = -497.818449416 A.U. after 15 cycles NFock= 15 Conv=0.41D-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 -0.000000708 0.000011998 0.000011249 2 1 -0.000007886 -0.000003478 -0.000000991 3 1 0.000001493 0.000002037 -0.000003163 4 1 0.000002222 0.000003687 -0.000001355 5 6 -0.000011362 -0.000002841 -0.000019466 6 1 -0.000004091 0.000003364 -0.000002093 7 6 -0.000003799 0.000003098 0.000020328 8 1 -0.000000941 -0.000012030 0.000003494 9 6 -0.000013725 -0.000007002 0.000002303 10 1 0.000004705 -0.000001432 -0.000006558 11 1 -0.000037835 -0.000028805 -0.000019022 12 6 -0.000001444 -0.000014707 -0.000005749 13 1 0.000002837 0.000005287 -0.000000167 14 1 0.000000136 0.000001289 -0.000002416 15 1 -0.000007111 -0.000002671 -0.000004158 16 8 -0.000075313 0.000074215 -0.000012870 17 8 0.000138723 -0.000037305 0.000036012 18 1 0.000006715 -0.000005546 0.000007042 19 8 -0.000011924 0.000041950 0.000111634 20 8 0.000019309 -0.000031108 -0.000114054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138723 RMS 0.000033403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120005 RMS 0.000022489 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 --- -0.21178 0.00093 0.00168 0.00587 0.01343 Eigenvalues --- 0.01609 0.02205 0.02926 0.03576 0.04127 Eigenvalues --- 0.04343 0.04410 0.04840 0.05580 0.05647 Eigenvalues --- 0.05887 0.06481 0.07233 0.07571 0.10060 Eigenvalues --- 0.10969 0.11905 0.12311 0.13783 0.14519 Eigenvalues --- 0.14742 0.15094 0.17653 0.17962 0.18669 Eigenvalues --- 0.20491 0.22567 0.24132 0.25829 0.26967 Eigenvalues --- 0.28755 0.29034 0.30565 0.30846 0.31614 Eigenvalues --- 0.32418 0.32719 0.33090 0.33123 0.33276 Eigenvalues --- 0.33496 0.33889 0.34141 0.35070 0.44392 Eigenvalues --- 0.46419 0.48955 0.62092 1.41237 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94201 -0.12567 -0.11013 -0.10802 -0.08137 D30 D17 A9 A16 D21 1 0.07119 -0.06955 0.06176 0.06109 0.05959 RFO step: Lambda0=6.021255453D-09 Lambda=-2.79182396D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104381 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05843 0.00000 0.00000 0.00001 0.00001 2.05845 R3 2.05596 0.00000 0.00000 0.00001 0.00001 2.05597 R4 2.85516 -0.00001 0.00000 -0.00004 -0.00004 2.85512 R5 2.06771 0.00000 0.00000 0.00001 0.00001 2.06773 R6 2.92197 0.00001 0.00000 -0.00003 -0.00003 2.92194 R7 2.69385 0.00001 0.00000 -0.00002 -0.00002 2.69383 R8 2.07176 0.00000 0.00000 0.00002 0.00002 2.07178 R9 2.84522 0.00000 0.00000 -0.00008 -0.00008 2.84514 R10 2.67737 0.00000 0.00000 0.00004 0.00004 2.67741 R11 2.05924 0.00001 0.00000 0.00002 0.00002 2.05926 R12 2.83446 0.00000 0.00000 -0.00003 -0.00003 2.83443 R13 2.28223 0.00005 0.00000 -0.00008 -0.00008 2.28215 R14 2.05221 0.00000 0.00000 -0.00001 -0.00001 2.05220 R15 2.05709 0.00000 0.00000 0.00001 0.00001 2.05711 R16 2.06904 0.00001 0.00000 0.00002 0.00002 2.06906 R17 2.62816 -0.00012 0.00000 -0.00035 -0.00035 2.62781 R18 1.83028 0.00000 0.00000 -0.00003 -0.00003 1.83025 R19 2.69734 -0.00012 0.00000 -0.00050 -0.00050 2.69684 A1 1.88546 0.00000 0.00000 0.00005 0.00005 1.88551 A2 1.90667 0.00001 0.00000 0.00009 0.00009 1.90676 A3 1.93797 -0.00001 0.00000 -0.00003 -0.00003 1.93794 A4 1.89609 0.00000 0.00000 -0.00006 -0.00006 1.89603 A5 1.91338 0.00000 0.00000 -0.00003 -0.00003 1.91335 A6 1.92342 0.00000 0.00000 -0.00002 -0.00002 1.92339 A7 1.94108 0.00001 0.00000 0.00004 0.00004 1.94113 A8 1.98781 -0.00002 0.00000 0.00000 0.00000 1.98781 A9 1.87078 -0.00003 0.00000 -0.00002 -0.00002 1.87076 A10 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A11 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A12 1.87357 0.00004 0.00000 -0.00003 -0.00003 1.87354 A13 1.87390 -0.00001 0.00000 0.00004 0.00004 1.87394 A14 1.92145 0.00003 0.00000 -0.00006 -0.00006 1.92139 A15 1.94837 -0.00001 0.00000 0.00001 0.00001 1.94838 A16 1.92157 -0.00001 0.00000 0.00004 0.00004 1.92161 A17 1.78667 0.00000 0.00000 -0.00002 -0.00002 1.78665 A18 2.00350 0.00000 0.00000 0.00000 0.00000 2.00351 A19 1.92886 -0.00001 0.00000 -0.00010 -0.00010 1.92877 A20 2.09369 0.00001 0.00000 0.00007 0.00007 2.09375 A21 1.99238 0.00000 0.00000 -0.00002 -0.00002 1.99236 A22 1.94789 0.00000 0.00000 0.00002 0.00002 1.94791 A23 1.93119 -0.00001 0.00000 -0.00004 -0.00004 1.93115 A24 1.91628 0.00001 0.00000 0.00002 0.00002 1.91630 A25 1.90733 0.00000 0.00000 -0.00004 -0.00004 1.90729 A26 1.87926 0.00000 0.00000 0.00013 0.00013 1.87939 A27 1.87992 0.00000 0.00000 -0.00008 -0.00008 1.87983 A28 1.90053 0.00005 0.00000 0.00006 0.00006 1.90059 A29 1.78169 -0.00001 0.00000 0.00007 0.00007 1.78176 A30 1.93468 0.00001 0.00000 0.00000 0.00000 1.93468 A31 1.79844 0.00000 0.00000 0.00005 0.00005 1.79849 D1 3.13212 0.00000 0.00000 0.00215 0.00215 3.13426 D2 -1.00270 0.00000 0.00000 0.00219 0.00219 -1.00051 D3 1.06692 0.00002 0.00000 0.00214 0.00214 1.06905 D4 -1.06907 0.00000 0.00000 0.00217 0.00217 -1.06690 D5 1.07930 -0.00001 0.00000 0.00221 0.00221 1.08151 D6 -3.13427 0.00001 0.00000 0.00216 0.00216 -3.13211 D7 1.01702 0.00000 0.00000 0.00207 0.00207 1.01909 D8 -3.11780 -0.00001 0.00000 0.00211 0.00211 -3.11569 D9 -1.04818 0.00001 0.00000 0.00206 0.00206 -1.04612 D10 -1.08560 0.00000 0.00000 0.00056 0.00056 -1.08504 D11 3.10578 0.00001 0.00000 0.00053 0.00053 3.10631 D12 0.85934 -0.00001 0.00000 0.00057 0.00057 0.85990 D13 1.08756 0.00000 0.00000 0.00062 0.00062 1.08818 D14 -1.00426 0.00001 0.00000 0.00059 0.00059 -1.00366 D15 3.03249 -0.00001 0.00000 0.00063 0.00063 3.03312 D16 3.12956 0.00002 0.00000 0.00061 0.00061 3.13017 D17 1.03775 0.00003 0.00000 0.00058 0.00058 1.03833 D18 -1.20869 0.00001 0.00000 0.00062 0.00062 -1.20807 D19 2.96599 -0.00001 0.00000 -0.00009 -0.00009 2.96590 D20 0.86916 0.00000 0.00000 -0.00012 -0.00012 0.86903 D21 -1.17502 -0.00003 0.00000 -0.00012 -0.00012 -1.17514 D22 1.18070 -0.00001 0.00000 -0.00100 -0.00100 1.17970 D23 -2.72790 -0.00001 0.00000 -0.00107 -0.00107 -2.72896 D24 -0.88196 -0.00001 0.00000 -0.00103 -0.00103 -0.88299 D25 1.49263 -0.00001 0.00000 -0.00110 -0.00110 1.49153 D26 -2.88649 0.00000 0.00000 -0.00104 -0.00104 -2.88752 D27 -0.51190 0.00000 0.00000 -0.00110 -0.00110 -0.51301 D28 1.30742 0.00001 0.00000 0.00055 0.00055 1.30798 D29 -2.97625 0.00000 0.00000 0.00059 0.00059 -2.97566 D30 -0.89474 -0.00002 0.00000 0.00063 0.00063 -0.89411 D31 0.99564 0.00001 0.00000 -0.00089 -0.00089 0.99475 D32 3.12364 0.00000 0.00000 -0.00096 -0.00096 3.12268 D33 -1.08677 0.00000 0.00000 -0.00107 -0.00107 -1.08784 D34 -2.93877 0.00000 0.00000 -0.00099 -0.00099 -2.93976 D35 -0.81078 0.00000 0.00000 -0.00106 -0.00106 -0.81184 D36 1.26200 -0.00001 0.00000 -0.00117 -0.00117 1.26082 D37 0.86374 0.00000 0.00000 -0.00003 -0.00003 0.86370 D38 -1.09906 -0.00002 0.00000 -0.00205 -0.00205 -1.10111 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003219 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-1.365806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406776 -0.673605 -0.515161 2 1 0 2.297919 -1.398051 0.289947 3 1 0 2.493795 -1.221714 -1.452466 4 1 0 3.318913 -0.100848 -0.361402 5 6 0 1.213933 0.251591 -0.577165 6 1 0 1.323667 0.985904 -1.380907 7 6 0 -0.136664 -0.479135 -0.758092 8 1 0 -0.097582 -1.006049 -1.718712 9 6 0 -1.266750 0.515697 -0.759237 10 1 0 -1.220235 1.145344 -1.647412 11 1 0 -0.738093 1.390104 0.107732 12 6 0 -2.652511 0.075686 -0.390727 13 1 0 -2.679957 -0.373180 0.597761 14 1 0 -3.343472 0.916231 -0.423100 15 1 0 -3.006146 -0.673842 -1.106237 16 8 0 1.156794 0.949010 0.664779 17 8 0 0.217532 1.969599 0.565348 18 1 0 0.220588 -0.535353 1.692251 19 8 0 -0.282764 -1.543183 0.165945 20 8 0 -0.572494 -1.045706 1.471780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088517 0.000000 3 H 1.089282 1.762233 0.000000 4 H 1.087974 1.774661 1.768497 0.000000 5 C 1.510863 2.155974 2.138884 2.145159 0.000000 6 H 2.162548 3.069879 2.499579 2.490266 1.094194 7 C 2.562406 2.805349 2.820087 3.498782 1.546223 8 H 2.798368 3.150682 2.613930 3.786043 2.145894 9 C 3.868955 4.179722 4.200103 4.643997 2.501338 10 H 4.212574 4.753906 4.408513 4.879619 2.805245 11 H 3.812754 4.126060 4.438571 4.347680 2.361293 12 C 5.115986 5.209795 5.412486 5.974105 3.874931 13 H 5.215717 5.091597 5.629489 6.081168 4.114993 14 H 5.966692 6.139188 6.301118 6.739854 4.608192 15 H 5.445098 5.532351 5.537994 6.394487 4.352632 16 O 2.363809 2.636543 3.313962 2.613429 1.425511 17 O 3.598169 3.967986 4.408789 3.842418 2.291223 18 H 3.109856 2.650662 3.940534 3.742447 2.599281 19 O 2.907525 2.587734 3.229842 3.915419 2.452250 20 O 3.600340 3.124123 4.240792 4.404130 3.012055 6 7 8 9 10 6 H 0.000000 7 C 2.160279 0.000000 8 H 2.470210 1.096338 0.000000 9 C 2.705149 1.505585 2.145520 0.000000 10 H 2.562789 2.145681 2.427740 1.089713 0.000000 11 H 2.574933 2.146025 3.080212 1.340038 1.836546 12 C 4.197493 2.602358 3.075932 1.499914 2.185141 13 H 4.668109 2.884078 3.526363 2.151441 3.078556 14 H 4.764918 3.513244 3.988681 2.141539 2.461619 15 H 4.645157 2.897074 2.990858 2.135628 2.606105 16 O 2.052812 2.395243 3.328174 2.844142 3.321903 17 O 2.445220 2.805930 3.764400 2.464032 2.764576 18 H 3.602125 2.476887 3.457956 3.053960 4.006752 19 O 3.371892 1.416823 1.968435 2.462351 3.375691 20 O 3.982548 2.341641 3.225889 2.810233 3.866475 11 12 13 14 15 11 H 0.000000 12 C 2.375112 0.000000 13 H 2.668358 1.085975 0.000000 14 H 2.700804 1.088574 1.773412 0.000000 15 H 3.298129 1.094899 1.760797 1.763178 0.000000 16 O 2.023724 4.048159 4.058735 4.630005 4.806267 17 O 1.207661 3.569053 3.726273 3.842833 4.491556 18 H 2.671545 3.600953 3.104411 4.391392 4.273467 19 O 2.968988 2.923409 2.702204 3.970343 3.129058 20 O 2.796644 3.008808 2.378572 3.888199 3.564704 16 17 18 19 20 16 O 0.000000 17 O 1.390575 0.000000 18 H 2.033596 2.746762 0.000000 19 O 2.920991 3.570638 1.897023 0.000000 20 O 2.760539 3.246201 0.968527 1.427107 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 2.401715 -0.670653 -0.527466 2 1 0 2.296368 -1.401760 0.272069 3 1 0 2.483057 -1.210914 -1.469824 4 1 0 3.315321 -0.100217 -0.373798 5 6 0 1.209613 0.256342 -0.575213 6 1 0 1.315855 0.997303 -1.373304 7 6 0 -0.142773 -0.471346 -0.755017 8 1 0 -0.109469 -0.990163 -1.720251 9 6 0 -1.271712 0.524699 -0.741659 10 1 0 -1.229263 1.161780 -1.624722 11 1 0 -0.737393 1.391165 0.129801 12 6 0 -2.655969 0.083108 -0.369407 13 1 0 -2.678603 -0.374067 0.615388 14 1 0 -3.346134 0.924655 -0.390948 15 1 0 -3.014309 -0.659955 -1.089304 16 8 0 1.159961 0.943299 0.672868 17 8 0 0.221345 1.965721 0.587133 18 1 0 0.227608 -0.548669 1.692801 19 8 0 -0.285110 -1.543007 0.160773 20 8 0 -0.567232 -1.056270 1.472309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162627 1.4074990 1.1788793 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 527.8479642250 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 = 527.8353447472 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts37.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 0.000007 0.000108 Ang= 0.01 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) = -497.818449488 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000000406 0.000000325 -0.000000438 2 1 0.000003011 0.000002261 0.000002328 3 1 -0.000000686 -0.000002384 0.000000889 4 1 0.000000568 0.000001359 -0.000002597 5 6 -0.000001561 0.000000012 -0.000001639 6 1 0.000000630 0.000001683 0.000000453 7 6 0.000000508 0.000002953 0.000000788 8 1 -0.000000297 -0.000004146 0.000002139 9 6 0.000010768 0.000011302 0.000007886 10 1 -0.000000886 0.000001244 0.000001251 11 1 -0.000005966 -0.000015646 -0.000015776 12 6 0.000001424 0.000003523 0.000005301 13 1 0.000001007 0.000000355 0.000002777 14 1 -0.000001321 -0.000001435 -0.000001061 15 1 0.000001142 -0.000003050 0.000002382 16 8 0.000010175 -0.000013805 0.000000555 17 8 -0.000019742 0.000009481 -0.000009485 18 1 0.000001050 0.000002761 -0.000002317 19 8 0.000004876 -0.000003259 -0.000006101 20 8 -0.000005104 0.000006466 0.000012665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019742 RMS 0.000006008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087103 RMS 0.000016100 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 --- -0.21168 0.00102 0.00163 0.00531 0.01344 Eigenvalues --- 0.01607 0.02204 0.02920 0.03578 0.04132 Eigenvalues --- 0.04343 0.04407 0.04840 0.05580 0.05647 Eigenvalues --- 0.05886 0.06482 0.07233 0.07571 0.10059 Eigenvalues --- 0.10969 0.11905 0.12311 0.13783 0.14519 Eigenvalues --- 0.14742 0.15093 0.17655 0.17962 0.18686 Eigenvalues --- 0.20494 0.22574 0.24131 0.25838 0.26968 Eigenvalues --- 0.28758 0.29037 0.30566 0.30845 0.31614 Eigenvalues --- 0.32425 0.32715 0.33090 0.33123 0.33272 Eigenvalues --- 0.33495 0.33890 0.34139 0.35074 0.44395 Eigenvalues --- 0.46425 0.48965 0.62114 1.41409 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94204 -0.12628 -0.11027 -0.10808 -0.08102 D30 D17 A9 A16 D21 1 0.07350 -0.06742 0.06164 0.06123 0.05906 RFO step: Lambda0=1.129815318D-08 Lambda=-3.64393179D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042355 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R3 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R4 2.85512 0.00000 0.00000 0.00000 0.00000 2.85512 R5 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R6 2.92194 -0.00002 0.00000 -0.00001 -0.00001 2.92193 R7 2.69383 -0.00003 0.00000 0.00000 0.00000 2.69383 R8 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R9 2.84514 0.00000 0.00000 0.00000 0.00000 2.84514 R10 2.67741 0.00000 0.00000 0.00002 0.00002 2.67743 R11 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R12 2.83443 0.00000 0.00000 0.00000 0.00000 2.83442 R13 2.28215 0.00002 0.00000 -0.00012 -0.00012 2.28203 R14 2.05220 0.00000 0.00000 0.00001 0.00001 2.05220 R15 2.05711 0.00000 0.00000 0.00000 0.00000 2.05710 R16 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R17 2.62781 0.00001 0.00000 0.00006 0.00006 2.62787 R18 1.83025 0.00000 0.00000 0.00000 0.00000 1.83025 R19 2.69684 0.00001 0.00000 0.00000 0.00000 2.69684 A1 1.88551 0.00000 0.00000 -0.00002 -0.00002 1.88549 A2 1.90676 0.00000 0.00000 -0.00002 -0.00002 1.90674 A3 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A4 1.89603 0.00000 0.00000 0.00001 0.00001 1.89604 A5 1.91335 0.00000 0.00000 0.00001 0.00001 1.91336 A6 1.92339 0.00000 0.00000 0.00001 0.00001 1.92341 A7 1.94113 -0.00001 0.00000 0.00000 0.00000 1.94112 A8 1.98781 0.00003 0.00000 0.00003 0.00003 1.98784 A9 1.87076 0.00003 0.00000 0.00001 0.00001 1.87077 A10 1.89526 0.00000 0.00000 0.00004 0.00004 1.89530 A11 1.89194 0.00001 0.00000 -0.00004 -0.00004 1.89190 A12 1.87354 -0.00006 0.00000 -0.00004 -0.00004 1.87350 A13 1.87394 0.00001 0.00000 0.00004 0.00004 1.87398 A14 1.92139 -0.00004 0.00000 -0.00002 -0.00002 1.92137 A15 1.94838 0.00002 0.00000 -0.00002 -0.00002 1.94836 A16 1.92161 0.00002 0.00000 0.00002 0.00002 1.92163 A17 1.78665 -0.00001 0.00000 -0.00003 -0.00003 1.78662 A18 2.00351 0.00001 0.00000 0.00001 0.00001 2.00352 A19 1.92877 0.00000 0.00000 0.00006 0.00006 1.92883 A20 2.09375 0.00000 0.00000 0.00003 0.00003 2.09378 A21 1.99236 0.00000 0.00000 0.00006 0.00006 1.99243 A22 1.94791 0.00000 0.00000 -0.00002 -0.00002 1.94789 A23 1.93115 0.00000 0.00000 0.00001 0.00001 1.93117 A24 1.91630 0.00000 0.00000 0.00001 0.00001 1.91631 A25 1.90729 0.00000 0.00000 0.00002 0.00002 1.90731 A26 1.87939 0.00000 0.00000 -0.00005 -0.00005 1.87933 A27 1.87983 0.00000 0.00000 0.00003 0.00003 1.87986 A28 1.90059 -0.00009 0.00000 -0.00005 -0.00005 1.90054 A29 1.78176 -0.00002 0.00000 -0.00003 -0.00003 1.78173 A30 1.93468 0.00000 0.00000 0.00001 0.00001 1.93469 A31 1.79849 -0.00001 0.00000 -0.00004 -0.00004 1.79846 D1 3.13426 0.00000 0.00000 -0.00098 -0.00098 3.13328 D2 -1.00051 0.00001 0.00000 -0.00091 -0.00091 -1.00142 D3 1.06905 -0.00002 0.00000 -0.00094 -0.00094 1.06812 D4 -1.06690 0.00000 0.00000 -0.00099 -0.00099 -1.06789 D5 1.08151 0.00001 0.00000 -0.00092 -0.00092 1.08059 D6 -3.13211 -0.00002 0.00000 -0.00095 -0.00095 -3.13306 D7 1.01909 0.00000 0.00000 -0.00097 -0.00097 1.01812 D8 -3.11569 0.00001 0.00000 -0.00090 -0.00090 -3.11658 D9 -1.04612 -0.00002 0.00000 -0.00092 -0.00092 -1.04704 D10 -1.08504 0.00000 0.00000 0.00012 0.00012 -1.08492 D11 3.10631 0.00000 0.00000 0.00007 0.00007 3.10638 D12 0.85990 0.00001 0.00000 0.00009 0.00009 0.86000 D13 1.08818 0.00001 0.00000 0.00016 0.00016 1.08834 D14 -1.00366 0.00000 0.00000 0.00012 0.00012 -1.00354 D15 3.03312 0.00001 0.00000 0.00014 0.00014 3.03326 D16 3.13017 -0.00002 0.00000 0.00012 0.00012 3.13029 D17 1.03833 -0.00002 0.00000 0.00007 0.00007 1.03841 D18 -1.20807 -0.00001 0.00000 0.00009 0.00009 -1.20798 D19 2.96590 0.00001 0.00000 -0.00005 -0.00005 2.96585 D20 0.86903 0.00001 0.00000 -0.00003 -0.00003 0.86901 D21 -1.17514 0.00004 0.00000 -0.00003 -0.00003 -1.17516 D22 1.17970 0.00000 0.00000 -0.00004 -0.00004 1.17966 D23 -2.72896 0.00001 0.00000 0.00017 0.00017 -2.72880 D24 -0.88299 0.00000 0.00000 -0.00010 -0.00010 -0.88309 D25 1.49153 0.00001 0.00000 0.00011 0.00011 1.49164 D26 -2.88752 0.00000 0.00000 -0.00008 -0.00008 -2.88760 D27 -0.51301 0.00000 0.00000 0.00013 0.00013 -0.51287 D28 1.30798 -0.00002 0.00000 0.00007 0.00007 1.30805 D29 -2.97566 0.00000 0.00000 0.00010 0.00010 -2.97556 D30 -0.89411 0.00002 0.00000 0.00011 0.00011 -0.89401 D31 0.99475 0.00000 0.00000 0.00074 0.00074 0.99550 D32 3.12268 0.00000 0.00000 0.00077 0.00077 3.12345 D33 -1.08784 0.00000 0.00000 0.00082 0.00082 -1.08703 D34 -2.93976 0.00000 0.00000 0.00096 0.00096 -2.93881 D35 -0.81184 0.00000 0.00000 0.00098 0.00098 -0.81086 D36 1.26082 0.00000 0.00000 0.00103 0.00103 1.26185 D37 0.86370 -0.00002 0.00000 -0.00004 -0.00004 0.86367 D38 -1.10111 0.00000 0.00000 -0.00003 -0.00003 -1.10114 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.257058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5462 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4255 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5056 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4168 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4999 -DE/DX = 0.0 ! ! R13 R(11,17) 1.2077 -DE/DX = 0.0 ! ! R14 R(12,13) 1.086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3906 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9685 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4271 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0319 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2493 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0355 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6346 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6266 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2023 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2184 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.893 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.1867 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.5904 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4002 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.346 -DE/DX = -0.0001 ! ! A13 A(5,7,8) 107.3688 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.0874 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.6339 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1001 -DE/DX = 0.0 ! ! A17 A(8,7,19) 102.3677 -DE/DX = 0.0 ! ! A18 A(9,7,19) 114.7925 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.5102 -DE/DX = 0.0 ! ! A20 A(7,9,12) 119.9633 -DE/DX = 0.0 ! ! A21 A(10,9,12) 114.154 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.6068 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.647 -DE/DX = 0.0 ! ! A24 A(9,12,15) 109.7958 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.2798 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.681 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7066 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.8959 -DE/DX = -0.0001 ! ! A29 A(11,17,16) 102.0873 -DE/DX = 0.0 ! ! A30 A(7,19,20) 110.8491 -DE/DX = 0.0 ! ! A31 A(18,20,19) 103.0461 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.5801 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -57.325 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 61.2523 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.1288 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.9661 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -179.4566 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.3895 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -178.5156 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.9383 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -62.1681 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 177.9783 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 49.2689 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 62.3481 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -57.5056 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 173.7851 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 179.3457 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 59.4921 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -69.2173 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 169.9337 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 49.7919 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -67.3303 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 67.592 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -156.3581 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -50.5916 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 85.4583 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -165.4429 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -29.3931 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 74.9415 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -170.4926 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -51.229 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 56.9952 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 178.9164 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -62.3289 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -168.4361 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -46.5149 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 72.2399 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 49.4866 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -63.0889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406776 -0.673605 -0.515161 2 1 0 2.297919 -1.398051 0.289947 3 1 0 2.493795 -1.221714 -1.452466 4 1 0 3.318913 -0.100848 -0.361402 5 6 0 1.213933 0.251591 -0.577165 6 1 0 1.323667 0.985904 -1.380907 7 6 0 -0.136664 -0.479135 -0.758092 8 1 0 -0.097582 -1.006049 -1.718712 9 6 0 -1.266750 0.515697 -0.759237 10 1 0 -1.220235 1.145344 -1.647412 11 1 0 -0.738093 1.390104 0.107732 12 6 0 -2.652511 0.075686 -0.390727 13 1 0 -2.679957 -0.373180 0.597761 14 1 0 -3.343472 0.916231 -0.423100 15 1 0 -3.006146 -0.673842 -1.106237 16 8 0 1.156794 0.949010 0.664779 17 8 0 0.217532 1.969599 0.565348 18 1 0 0.220588 -0.535353 1.692251 19 8 0 -0.282764 -1.543183 0.165945 20 8 0 -0.572494 -1.045706 1.471780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088517 0.000000 3 H 1.089282 1.762233 0.000000 4 H 1.087974 1.774661 1.768497 0.000000 5 C 1.510863 2.155974 2.138884 2.145159 0.000000 6 H 2.162548 3.069879 2.499579 2.490266 1.094194 7 C 2.562406 2.805349 2.820087 3.498782 1.546223 8 H 2.798368 3.150682 2.613930 3.786043 2.145894 9 C 3.868955 4.179722 4.200103 4.643997 2.501338 10 H 4.212574 4.753906 4.408513 4.879619 2.805245 11 H 3.812754 4.126060 4.438571 4.347680 2.361293 12 C 5.115986 5.209795 5.412486 5.974105 3.874931 13 H 5.215717 5.091597 5.629489 6.081168 4.114993 14 H 5.966692 6.139188 6.301118 6.739854 4.608192 15 H 5.445098 5.532351 5.537994 6.394487 4.352632 16 O 2.363809 2.636543 3.313962 2.613429 1.425511 17 O 3.598169 3.967986 4.408789 3.842418 2.291223 18 H 3.109856 2.650662 3.940534 3.742447 2.599281 19 O 2.907525 2.587734 3.229842 3.915419 2.452250 20 O 3.600340 3.124123 4.240792 4.404130 3.012055 6 7 8 9 10 6 H 0.000000 7 C 2.160279 0.000000 8 H 2.470210 1.096338 0.000000 9 C 2.705149 1.505585 2.145520 0.000000 10 H 2.562789 2.145681 2.427740 1.089713 0.000000 11 H 2.574933 2.146025 3.080212 1.340038 1.836546 12 C 4.197493 2.602358 3.075932 1.499914 2.185141 13 H 4.668109 2.884078 3.526363 2.151441 3.078556 14 H 4.764918 3.513244 3.988681 2.141539 2.461619 15 H 4.645157 2.897074 2.990858 2.135628 2.606105 16 O 2.052812 2.395243 3.328174 2.844142 3.321903 17 O 2.445220 2.805930 3.764400 2.464032 2.764576 18 H 3.602125 2.476887 3.457956 3.053960 4.006752 19 O 3.371892 1.416823 1.968435 2.462351 3.375691 20 O 3.982548 2.341641 3.225889 2.810233 3.866475 11 12 13 14 15 11 H 0.000000 12 C 2.375112 0.000000 13 H 2.668358 1.085975 0.000000 14 H 2.700804 1.088574 1.773412 0.000000 15 H 3.298129 1.094899 1.760797 1.763178 0.000000 16 O 2.023724 4.048159 4.058735 4.630005 4.806267 17 O 1.207661 3.569053 3.726273 3.842833 4.491556 18 H 2.671545 3.600953 3.104411 4.391392 4.273467 19 O 2.968988 2.923409 2.702204 3.970343 3.129058 20 O 2.796644 3.008808 2.378572 3.888199 3.564704 16 17 18 19 20 16 O 0.000000 17 O 1.390575 0.000000 18 H 2.033596 2.746762 0.000000 19 O 2.920991 3.570638 1.897023 0.000000 20 O 2.760539 3.246201 0.968527 1.427107 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 2.401715 -0.670653 -0.527466 2 1 0 2.296368 -1.401760 0.272069 3 1 0 2.483057 -1.210914 -1.469824 4 1 0 3.315321 -0.100217 -0.373798 5 6 0 1.209613 0.256342 -0.575213 6 1 0 1.315855 0.997303 -1.373304 7 6 0 -0.142773 -0.471346 -0.755017 8 1 0 -0.109469 -0.990163 -1.720251 9 6 0 -1.271712 0.524699 -0.741659 10 1 0 -1.229263 1.161780 -1.624722 11 1 0 -0.737393 1.391165 0.129801 12 6 0 -2.655969 0.083108 -0.369407 13 1 0 -2.678603 -0.374067 0.615388 14 1 0 -3.346134 0.924655 -0.390948 15 1 0 -3.014309 -0.659955 -1.089304 16 8 0 1.159961 0.943299 0.672868 17 8 0 0.221345 1.965721 0.587133 18 1 0 0.227608 -0.548669 1.692801 19 8 0 -0.285110 -1.543007 0.160773 20 8 0 -0.567232 -1.056270 1.472309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162627 1.4074990 1.1788793 ********************************************************************** 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 -- -19.33684 -19.32085 -19.31753 -19.30641 -10.36480 Alpha occ. eigenvalues -- -10.36367 -10.32245 -10.29457 -10.28654 -1.26153 Alpha occ. eigenvalues -- -1.23747 -1.02903 -1.00470 -0.91158 -0.86093 Alpha occ. eigenvalues -- -0.80544 -0.71689 -0.71183 -0.66140 -0.60939 Alpha occ. eigenvalues -- -0.60179 -0.57906 -0.56133 -0.54618 -0.52583 Alpha occ. eigenvalues -- -0.51109 -0.50699 -0.49296 -0.48281 -0.46558 Alpha occ. eigenvalues -- -0.45898 -0.44819 -0.44599 -0.39739 -0.36893 Alpha occ. eigenvalues -- -0.35101 -0.31274 Alpha virt. eigenvalues -- 0.02473 0.03271 0.03889 0.04111 0.05363 Alpha virt. eigenvalues -- 0.05534 0.05608 0.06526 0.07071 0.07658 Alpha virt. eigenvalues -- 0.07876 0.09557 0.10062 0.10510 0.11123 Alpha virt. eigenvalues -- 0.11356 0.11463 0.12135 0.12454 0.12904 Alpha virt. eigenvalues -- 0.13193 0.13465 0.14173 0.14540 0.14794 Alpha virt. eigenvalues -- 0.15627 0.16024 0.16804 0.17884 0.18026 Alpha virt. eigenvalues -- 0.18675 0.19106 0.19557 0.20549 0.21142 Alpha virt. eigenvalues -- 0.21330 0.22051 0.22747 0.23022 0.23418 Alpha virt. eigenvalues -- 0.23643 0.23875 0.23996 0.24514 0.24861 Alpha virt. eigenvalues -- 0.25250 0.26229 0.26440 0.27081 0.27891 Alpha virt. eigenvalues -- 0.28286 0.28650 0.28942 0.29781 0.30310 Alpha virt. eigenvalues -- 0.30889 0.31919 0.32032 0.32901 0.33631 Alpha virt. eigenvalues -- 0.34007 0.34236 0.35214 0.35331 0.36294 Alpha virt. eigenvalues -- 0.36868 0.37111 0.37655 0.38073 0.38188 Alpha virt. eigenvalues -- 0.38888 0.39244 0.39433 0.39905 0.40559 Alpha virt. eigenvalues -- 0.40854 0.40922 0.41381 0.42115 0.42603 Alpha virt. eigenvalues -- 0.43465 0.43802 0.44156 0.44711 0.45449 Alpha virt. eigenvalues -- 0.45722 0.46113 0.46647 0.47182 0.47592 Alpha virt. eigenvalues -- 0.48229 0.48577 0.48858 0.50003 0.50301 Alpha virt. eigenvalues -- 0.50600 0.51908 0.52111 0.52590 0.52962 Alpha virt. eigenvalues -- 0.53573 0.54152 0.54612 0.54964 0.55878 Alpha virt. eigenvalues -- 0.56182 0.56763 0.56825 0.57419 0.58099 Alpha virt. eigenvalues -- 0.58238 0.58713 0.59099 0.60034 0.60914 Alpha virt. eigenvalues -- 0.61698 0.62168 0.62819 0.63635 0.64663 Alpha virt. eigenvalues -- 0.65030 0.65969 0.67816 0.67949 0.69560 Alpha virt. eigenvalues -- 0.69707 0.70811 0.72106 0.72865 0.73571 Alpha virt. eigenvalues -- 0.74434 0.75221 0.76426 0.76664 0.77391 Alpha virt. eigenvalues -- 0.77722 0.78219 0.78579 0.79932 0.80498 Alpha virt. eigenvalues -- 0.81188 0.81729 0.82478 0.83142 0.84114 Alpha virt. eigenvalues -- 0.84918 0.85295 0.86564 0.87262 0.87616 Alpha virt. eigenvalues -- 0.88239 0.88704 0.88888 0.89850 0.90293 Alpha virt. eigenvalues -- 0.91053 0.91930 0.92445 0.92940 0.93357 Alpha virt. eigenvalues -- 0.94394 0.95343 0.95588 0.96070 0.97222 Alpha virt. eigenvalues -- 0.97372 0.97692 0.98341 0.99219 0.99450 Alpha virt. eigenvalues -- 0.99901 1.00894 1.01485 1.02418 1.02904 Alpha virt. eigenvalues -- 1.03227 1.03687 1.04485 1.05070 1.05483 Alpha virt. eigenvalues -- 1.06714 1.07194 1.07554 1.08670 1.09482 Alpha virt. eigenvalues -- 1.09917 1.11079 1.11314 1.12354 1.12936 Alpha virt. eigenvalues -- 1.13128 1.14527 1.14603 1.14883 1.16248 Alpha virt. eigenvalues -- 1.17125 1.17434 1.18502 1.18674 1.19778 Alpha virt. eigenvalues -- 1.20870 1.21144 1.21451 1.22863 1.23613 Alpha virt. eigenvalues -- 1.24371 1.25325 1.25980 1.26367 1.27596 Alpha virt. eigenvalues -- 1.28331 1.28876 1.29402 1.30343 1.31522 Alpha virt. eigenvalues -- 1.31859 1.33001 1.33673 1.33993 1.35050 Alpha virt. eigenvalues -- 1.35986 1.36648 1.38002 1.38885 1.39398 Alpha virt. eigenvalues -- 1.40519 1.41109 1.41865 1.42745 1.43515 Alpha virt. eigenvalues -- 1.44071 1.44567 1.45699 1.46397 1.47300 Alpha virt. eigenvalues -- 1.48529 1.51043 1.51392 1.51414 1.52918 Alpha virt. eigenvalues -- 1.53193 1.54354 1.54817 1.55317 1.55504 Alpha virt. eigenvalues -- 1.56381 1.56705 1.57462 1.57700 1.58567 Alpha virt. eigenvalues -- 1.59955 1.60565 1.61695 1.62042 1.62608 Alpha virt. eigenvalues -- 1.63094 1.63463 1.64255 1.65313 1.65885 Alpha virt. eigenvalues -- 1.67046 1.68160 1.68330 1.69067 1.70767 Alpha virt. eigenvalues -- 1.71591 1.72351 1.72738 1.73149 1.73529 Alpha virt. eigenvalues -- 1.74784 1.75843 1.76932 1.77319 1.77722 Alpha virt. eigenvalues -- 1.78145 1.79420 1.79755 1.81128 1.82552 Alpha virt. eigenvalues -- 1.83342 1.83732 1.84607 1.85444 1.85999 Alpha virt. eigenvalues -- 1.86538 1.87534 1.89122 1.89509 1.89934 Alpha virt. eigenvalues -- 1.91114 1.91957 1.93430 1.95496 1.96022 Alpha virt. eigenvalues -- 1.97352 1.99030 1.99526 2.00386 2.01389 Alpha virt. eigenvalues -- 2.03834 2.05088 2.05527 2.06975 2.07688 Alpha virt. eigenvalues -- 2.08832 2.09968 2.10652 2.11666 2.11945 Alpha virt. eigenvalues -- 2.12976 2.14040 2.15160 2.15898 2.17272 Alpha virt. eigenvalues -- 2.19382 2.19809 2.21041 2.21757 2.22209 Alpha virt. eigenvalues -- 2.23223 2.24717 2.25470 2.26747 2.28351 Alpha virt. eigenvalues -- 2.29165 2.29627 2.33173 2.33976 2.35468 Alpha virt. eigenvalues -- 2.36223 2.37392 2.40020 2.41537 2.42286 Alpha virt. eigenvalues -- 2.43935 2.45718 2.45773 2.47910 2.48887 Alpha virt. eigenvalues -- 2.50557 2.51640 2.52103 2.55533 2.58253 Alpha virt. eigenvalues -- 2.58799 2.59363 2.62552 2.63137 2.64628 Alpha virt. eigenvalues -- 2.65522 2.68674 2.69629 2.70410 2.72388 Alpha virt. eigenvalues -- 2.73432 2.75758 2.76614 2.77531 2.79733 Alpha virt. eigenvalues -- 2.82343 2.83330 2.84418 2.86241 2.86726 Alpha virt. eigenvalues -- 2.88952 2.92125 2.92947 2.93246 2.95596 Alpha virt. eigenvalues -- 2.96147 2.99290 3.01588 3.03045 3.04774 Alpha virt. eigenvalues -- 3.06730 3.08067 3.09958 3.11730 3.14690 Alpha virt. eigenvalues -- 3.17351 3.18521 3.20043 3.23019 3.23459 Alpha virt. eigenvalues -- 3.25823 3.26918 3.27232 3.27613 3.28361 Alpha virt. eigenvalues -- 3.30013 3.33836 3.34450 3.36417 3.38073 Alpha virt. eigenvalues -- 3.38888 3.41205 3.42367 3.43359 3.45487 Alpha virt. eigenvalues -- 3.45787 3.46788 3.48751 3.49451 3.50449 Alpha virt. eigenvalues -- 3.51426 3.51939 3.53846 3.54081 3.56472 Alpha virt. eigenvalues -- 3.58032 3.58568 3.59571 3.60341 3.60537 Alpha virt. eigenvalues -- 3.63189 3.64594 3.64943 3.66725 3.68423 Alpha virt. eigenvalues -- 3.70745 3.72737 3.73329 3.74832 3.75533 Alpha virt. eigenvalues -- 3.76754 3.77404 3.77732 3.80350 3.81669 Alpha virt. eigenvalues -- 3.82409 3.84225 3.85031 3.86263 3.89021 Alpha virt. eigenvalues -- 3.90260 3.91795 3.93904 3.94455 3.96687 Alpha virt. eigenvalues -- 3.97527 3.98311 3.99102 4.00287 4.01699 Alpha virt. eigenvalues -- 4.02242 4.03111 4.03887 4.05443 4.06339 Alpha virt. eigenvalues -- 4.07873 4.09545 4.11152 4.12119 4.14505 Alpha virt. eigenvalues -- 4.15645 4.17555 4.18009 4.18467 4.19237 Alpha virt. eigenvalues -- 4.20961 4.23353 4.25153 4.25761 4.28240 Alpha virt. eigenvalues -- 4.29559 4.30200 4.32012 4.34438 4.35001 Alpha virt. eigenvalues -- 4.37593 4.39620 4.40641 4.42502 4.44467 Alpha virt. eigenvalues -- 4.46238 4.46799 4.48362 4.49005 4.49960 Alpha virt. eigenvalues -- 4.53628 4.54446 4.54989 4.57543 4.59131 Alpha virt. eigenvalues -- 4.60725 4.61244 4.62082 4.63371 4.63871 Alpha virt. eigenvalues -- 4.65899 4.67793 4.68757 4.70948 4.71751 Alpha virt. eigenvalues -- 4.74147 4.76441 4.77524 4.80359 4.82876 Alpha virt. eigenvalues -- 4.83703 4.86693 4.88381 4.89176 4.90805 Alpha virt. eigenvalues -- 4.92255 4.93463 4.94462 4.96897 4.99077 Alpha virt. eigenvalues -- 4.99821 5.00815 5.03789 5.04910 5.05543 Alpha virt. eigenvalues -- 5.06810 5.07891 5.08840 5.09694 5.11762 Alpha virt. eigenvalues -- 5.12577 5.13836 5.16738 5.17803 5.20311 Alpha virt. eigenvalues -- 5.21977 5.23158 5.24949 5.27015 5.28482 Alpha virt. eigenvalues -- 5.29795 5.30607 5.32063 5.35720 5.36969 Alpha virt. eigenvalues -- 5.38540 5.40173 5.42417 5.45463 5.46249 Alpha virt. eigenvalues -- 5.48999 5.53194 5.53999 5.56261 5.57931 Alpha virt. eigenvalues -- 5.62092 5.62613 5.66524 5.68261 5.70354 Alpha virt. eigenvalues -- 5.74451 5.76580 5.79590 5.82366 5.87344 Alpha virt. eigenvalues -- 5.89437 5.93502 5.94866 5.97813 5.99367 Alpha virt. eigenvalues -- 6.01415 6.05176 6.07396 6.15519 6.19453 Alpha virt. eigenvalues -- 6.26139 6.28555 6.30297 6.36351 6.37512 Alpha virt. eigenvalues -- 6.42772 6.44691 6.47108 6.51136 6.52333 Alpha virt. eigenvalues -- 6.53330 6.53813 6.56244 6.59305 6.60215 Alpha virt. eigenvalues -- 6.62006 6.66984 6.67723 6.71158 6.76438 Alpha virt. eigenvalues -- 6.78178 6.80059 6.81687 6.84275 6.88635 Alpha virt. eigenvalues -- 6.96211 6.99278 6.99919 7.02062 7.03046 Alpha virt. eigenvalues -- 7.04980 7.05912 7.08031 7.09028 7.10303 Alpha virt. eigenvalues -- 7.14069 7.18109 7.19989 7.20703 7.25060 Alpha virt. eigenvalues -- 7.30585 7.36113 7.41052 7.44007 7.47315 Alpha virt. eigenvalues -- 7.54157 7.59503 7.68441 7.76517 7.79888 Alpha virt. eigenvalues -- 7.88693 7.98167 8.00805 8.23422 8.41234 Alpha virt. eigenvalues -- 8.45999 14.48001 15.22774 15.77108 15.85148 Alpha virt. eigenvalues -- 17.20337 17.77287 17.86992 18.41739 19.11519 Beta occ. eigenvalues -- -19.33497 -19.32089 -19.30655 -19.30628 -10.36491 Beta occ. eigenvalues -- -10.36336 -10.31522 -10.29460 -10.28659 -1.25146 Beta occ. eigenvalues -- -1.23446 -1.02709 -0.98736 -0.89965 -0.85475 Beta occ. eigenvalues -- -0.80336 -0.71204 -0.69987 -0.65021 -0.60454 Beta occ. eigenvalues -- -0.59801 -0.57399 -0.54960 -0.53299 -0.51968 Beta occ. eigenvalues -- -0.50772 -0.49722 -0.48982 -0.47547 -0.45758 Beta occ. eigenvalues -- -0.45411 -0.44554 -0.42101 -0.39084 -0.36347 Beta occ. eigenvalues -- -0.33867 Beta virt. eigenvalues -- -0.05229 0.02606 0.03346 0.04052 0.04166 Beta virt. eigenvalues -- 0.05486 0.05572 0.05688 0.06654 0.07211 Beta virt. eigenvalues -- 0.07800 0.07946 0.09649 0.10260 0.10634 Beta virt. eigenvalues -- 0.11231 0.11444 0.11568 0.12214 0.12555 Beta virt. eigenvalues -- 0.13202 0.13293 0.13731 0.14288 0.14684 Beta virt. eigenvalues -- 0.14911 0.15719 0.16113 0.16998 0.18019 Beta virt. eigenvalues -- 0.18133 0.18781 0.19254 0.19669 0.20722 Beta virt. eigenvalues -- 0.21354 0.21461 0.22169 0.22914 0.23128 Beta virt. eigenvalues -- 0.23561 0.23820 0.24093 0.24212 0.24583 Beta virt. eigenvalues -- 0.25056 0.25425 0.26446 0.26608 0.27186 Beta virt. eigenvalues -- 0.28038 0.28441 0.28738 0.29162 0.30004 Beta virt. eigenvalues -- 0.30506 0.30989 0.32090 0.32123 0.33054 Beta virt. eigenvalues -- 0.33874 0.34111 0.34344 0.35287 0.35449 Beta virt. eigenvalues -- 0.36449 0.37159 0.37340 0.37852 0.38161 Beta virt. eigenvalues -- 0.38339 0.38978 0.39497 0.39710 0.40096 Beta virt. eigenvalues -- 0.40769 0.40958 0.41205 0.41625 0.42192 Beta virt. eigenvalues -- 0.42845 0.43599 0.43952 0.44334 0.45076 Beta virt. eigenvalues -- 0.45533 0.45814 0.46399 0.46820 0.47242 Beta virt. eigenvalues -- 0.47680 0.48321 0.48734 0.49039 0.50091 Beta virt. eigenvalues -- 0.50509 0.50766 0.52024 0.52285 0.52719 Beta virt. eigenvalues -- 0.53044 0.53659 0.54227 0.54698 0.55069 Beta virt. eigenvalues -- 0.55934 0.56294 0.56843 0.57040 0.57511 Beta virt. eigenvalues -- 0.58185 0.58351 0.58807 0.59520 0.60176 Beta virt. eigenvalues -- 0.61121 0.61963 0.62291 0.62969 0.63834 Beta virt. eigenvalues -- 0.64793 0.65095 0.66019 0.67866 0.68058 Beta virt. eigenvalues -- 0.69719 0.69850 0.70842 0.72242 0.72957 Beta virt. eigenvalues -- 0.73670 0.74584 0.75316 0.76529 0.76776 Beta virt. eigenvalues -- 0.77524 0.77829 0.78349 0.78717 0.80020 Beta virt. eigenvalues -- 0.80705 0.81269 0.81828 0.82589 0.83285 Beta virt. eigenvalues -- 0.84294 0.85031 0.85374 0.86654 0.87368 Beta virt. eigenvalues -- 0.87759 0.88328 0.88761 0.89006 0.89964 Beta virt. eigenvalues -- 0.90392 0.91168 0.91990 0.92564 0.93008 Beta virt. eigenvalues -- 0.93482 0.94504 0.95445 0.95649 0.96224 Beta virt. eigenvalues -- 0.97271 0.97458 0.97843 0.98445 0.99387 Beta virt. eigenvalues -- 0.99662 0.99989 1.01144 1.01594 1.02487 Beta virt. eigenvalues -- 1.03028 1.03313 1.03840 1.04573 1.05159 Beta virt. eigenvalues -- 1.05555 1.06779 1.07449 1.07628 1.08849 Beta virt. eigenvalues -- 1.09563 1.10030 1.11143 1.11413 1.12431 Beta virt. eigenvalues -- 1.12993 1.13191 1.14630 1.14712 1.14954 Beta virt. eigenvalues -- 1.16328 1.17147 1.17556 1.18567 1.18753 Beta virt. eigenvalues -- 1.19847 1.20957 1.21179 1.21521 1.23036 Beta virt. eigenvalues -- 1.23703 1.24475 1.25389 1.26086 1.26423 Beta virt. eigenvalues -- 1.27718 1.28413 1.28971 1.29490 1.30403 Beta virt. eigenvalues -- 1.31584 1.31953 1.33076 1.33694 1.34101 Beta virt. eigenvalues -- 1.35129 1.36055 1.36717 1.38137 1.38931 Beta virt. eigenvalues -- 1.39563 1.40574 1.41166 1.41934 1.42836 Beta virt. eigenvalues -- 1.43638 1.44199 1.44621 1.45820 1.46451 Beta virt. eigenvalues -- 1.47352 1.48687 1.51167 1.51499 1.51528 Beta virt. eigenvalues -- 1.53009 1.53429 1.54537 1.54934 1.55460 Beta virt. eigenvalues -- 1.55582 1.56474 1.56841 1.57571 1.57857 Beta virt. eigenvalues -- 1.58657 1.60094 1.60684 1.61796 1.62305 Beta virt. eigenvalues -- 1.62771 1.63241 1.63594 1.64425 1.65475 Beta virt. eigenvalues -- 1.66078 1.67175 1.68283 1.68667 1.69230 Beta virt. eigenvalues -- 1.70885 1.71729 1.72567 1.72881 1.73322 Beta virt. eigenvalues -- 1.73825 1.74922 1.76062 1.77067 1.77401 Beta virt. eigenvalues -- 1.77898 1.78270 1.79558 1.79898 1.81279 Beta virt. eigenvalues -- 1.82781 1.83495 1.83921 1.84880 1.85652 Beta virt. eigenvalues -- 1.86112 1.86652 1.87753 1.89236 1.89595 Beta virt. eigenvalues -- 1.90087 1.91332 1.92117 1.93513 1.95727 Beta virt. eigenvalues -- 1.96188 1.97608 1.99314 1.99688 2.00642 Beta virt. eigenvalues -- 2.01569 2.03990 2.05257 2.05686 2.07195 Beta virt. eigenvalues -- 2.07841 2.09040 2.10068 2.10829 2.11844 Beta virt. eigenvalues -- 2.12240 2.13131 2.14130 2.15360 2.16243 Beta virt. eigenvalues -- 2.17528 2.19500 2.19966 2.21287 2.21940 Beta virt. eigenvalues -- 2.22374 2.23404 2.25191 2.25615 2.26949 Beta virt. eigenvalues -- 2.28487 2.29440 2.29819 2.33400 2.34258 Beta virt. eigenvalues -- 2.35747 2.36432 2.37638 2.40261 2.41776 Beta virt. eigenvalues -- 2.42655 2.44227 2.45905 2.46253 2.48210 Beta virt. eigenvalues -- 2.49169 2.50766 2.51940 2.52498 2.55815 Beta virt. eigenvalues -- 2.58502 2.58959 2.59546 2.62879 2.63519 Beta virt. eigenvalues -- 2.64828 2.65675 2.68977 2.69808 2.70618 Beta virt. eigenvalues -- 2.72528 2.73583 2.75933 2.76815 2.77892 Beta virt. eigenvalues -- 2.79926 2.82566 2.83455 2.84700 2.86464 Beta virt. eigenvalues -- 2.87011 2.89309 2.92385 2.93128 2.93769 Beta virt. eigenvalues -- 2.95889 2.96466 2.99472 3.01826 3.03263 Beta virt. eigenvalues -- 3.04923 3.07086 3.08292 3.10180 3.12105 Beta virt. eigenvalues -- 3.14855 3.17521 3.18747 3.20319 3.23274 Beta virt. eigenvalues -- 3.23717 3.26057 3.27127 3.27452 3.27880 Beta virt. eigenvalues -- 3.28733 3.30360 3.34012 3.34708 3.36887 Beta virt. eigenvalues -- 3.38507 3.39185 3.41558 3.42703 3.43549 Beta virt. eigenvalues -- 3.45781 3.46006 3.47207 3.49131 3.49606 Beta virt. eigenvalues -- 3.50705 3.51557 3.52094 3.54369 3.54749 Beta virt. eigenvalues -- 3.56758 3.58350 3.58984 3.59768 3.60586 Beta virt. eigenvalues -- 3.60941 3.63498 3.65056 3.65298 3.67010 Beta virt. eigenvalues -- 3.68693 3.70995 3.72918 3.73578 3.74960 Beta virt. eigenvalues -- 3.75864 3.77136 3.77696 3.78006 3.80867 Beta virt. eigenvalues -- 3.81958 3.82830 3.84625 3.85244 3.86461 Beta virt. eigenvalues -- 3.89285 3.90395 3.92112 3.94096 3.94759 Beta virt. eigenvalues -- 3.97436 3.97730 3.98569 3.99785 4.00784 Beta virt. eigenvalues -- 4.01797 4.02630 4.03462 4.04272 4.06023 Beta virt. eigenvalues -- 4.06610 4.08130 4.09755 4.11390 4.12596 Beta virt. eigenvalues -- 4.14693 4.15919 4.17742 4.18291 4.18679 Beta virt. eigenvalues -- 4.19606 4.21338 4.23702 4.25471 4.26174 Beta virt. eigenvalues -- 4.28344 4.30219 4.30779 4.32278 4.34681 Beta virt. eigenvalues -- 4.35148 4.37801 4.39931 4.40789 4.42751 Beta virt. eigenvalues -- 4.44626 4.46540 4.47022 4.48603 4.49242 Beta virt. eigenvalues -- 4.50087 4.53894 4.54777 4.55124 4.57780 Beta virt. eigenvalues -- 4.59351 4.60825 4.61482 4.62272 4.63650 Beta virt. eigenvalues -- 4.64074 4.66141 4.68037 4.68882 4.71408 Beta virt. eigenvalues -- 4.71916 4.74527 4.76633 4.77841 4.80618 Beta virt. eigenvalues -- 4.83057 4.84054 4.86844 4.88958 4.89259 Beta virt. eigenvalues -- 4.91089 4.92550 4.93698 4.94838 4.97129 Beta virt. eigenvalues -- 4.99372 5.00391 5.01104 5.04085 5.05161 Beta virt. eigenvalues -- 5.05871 5.07062 5.08051 5.09050 5.09797 Beta virt. eigenvalues -- 5.11970 5.12829 5.14102 5.17033 5.17925 Beta virt. eigenvalues -- 5.20587 5.22102 5.23403 5.25068 5.27265 Beta virt. eigenvalues -- 5.28723 5.29941 5.30737 5.32384 5.35900 Beta virt. eigenvalues -- 5.37110 5.38932 5.40417 5.42687 5.45715 Beta virt. eigenvalues -- 5.46528 5.49237 5.53322 5.54265 5.56542 Beta virt. eigenvalues -- 5.58052 5.62466 5.62915 5.66922 5.68600 Beta virt. eigenvalues -- 5.70665 5.74814 5.76871 5.80169 5.83218 Beta virt. eigenvalues -- 5.87979 5.89771 5.93655 5.94933 5.98042 Beta virt. eigenvalues -- 5.99680 6.01740 6.05322 6.07545 6.15985 Beta virt. eigenvalues -- 6.19614 6.26699 6.29396 6.30661 6.36769 Beta virt. eigenvalues -- 6.37999 6.43036 6.45565 6.47317 6.51397 Beta virt. eigenvalues -- 6.52514 6.53539 6.54098 6.56617 6.59667 Beta virt. eigenvalues -- 6.60457 6.62308 6.68224 6.68657 6.71997 Beta virt. eigenvalues -- 6.76669 6.78527 6.80115 6.81960 6.84543 Beta virt. eigenvalues -- 6.90376 6.96625 6.99591 7.00067 7.02343 Beta virt. eigenvalues -- 7.03453 7.05997 7.06539 7.08392 7.10013 Beta virt. eigenvalues -- 7.10662 7.15129 7.19029 7.20689 7.22196 Beta virt. eigenvalues -- 7.26047 7.30688 7.37363 7.42202 7.44262 Beta virt. eigenvalues -- 7.47855 7.55401 7.61122 7.68487 7.76680 Beta virt. eigenvalues -- 7.80913 7.89005 8.00134 8.02448 8.23473 Beta virt. eigenvalues -- 8.41271 8.46535 14.49369 15.23002 15.77148 Beta virt. eigenvalues -- 15.85196 17.20858 17.77326 17.87153 18.41905 Beta virt. eigenvalues -- 19.11836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.342225 0.382956 0.402280 0.470453 -0.375744 -0.184978 2 H 0.382956 0.395508 -0.015647 -0.002174 -0.051983 0.003333 3 H 0.402280 -0.015647 0.379340 -0.004429 0.005530 -0.015035 4 H 0.470453 -0.002174 -0.004429 0.387478 -0.043490 -0.035631 5 C -0.375744 -0.051983 0.005530 -0.043490 6.080236 0.221930 6 H -0.184978 0.003333 -0.015035 -0.035631 0.221930 0.782745 7 C 0.092231 -0.030978 0.013900 -0.008795 -0.184410 -0.001619 8 H -0.021983 0.000283 -0.015331 -0.000990 -0.051833 0.031467 9 C -0.027835 -0.008947 0.011921 0.000152 0.171179 -0.082759 10 H -0.004706 -0.000847 -0.000215 0.000988 0.010474 -0.052521 11 H 0.012537 0.000047 0.001889 0.000591 -0.069551 -0.019943 12 C -0.010882 -0.001453 0.000520 -0.000806 -0.030304 0.001537 13 H -0.000459 -0.000089 0.000036 0.000005 0.003085 0.000446 14 H -0.000031 -0.000033 0.000025 -0.000069 -0.002634 -0.000282 15 H -0.000098 -0.000126 0.000044 -0.000048 -0.001366 0.000181 16 O 0.095094 0.011176 -0.003666 0.021434 -0.089198 -0.199921 17 O -0.009132 -0.000710 0.001732 -0.001373 -0.042244 -0.010417 18 H 0.007226 0.003257 -0.000959 0.000538 -0.025125 0.006236 19 O 0.019773 0.014547 -0.008427 0.006846 0.040247 -0.011096 20 O 0.005076 0.004071 0.002270 -0.001389 -0.002564 -0.003156 7 8 9 10 11 12 1 C 0.092231 -0.021983 -0.027835 -0.004706 0.012537 -0.010882 2 H -0.030978 0.000283 -0.008947 -0.000847 0.000047 -0.001453 3 H 0.013900 -0.015331 0.011921 -0.000215 0.001889 0.000520 4 H -0.008795 -0.000990 0.000152 0.000988 0.000591 -0.000806 5 C -0.184410 -0.051833 0.171179 0.010474 -0.069551 -0.030304 6 H -0.001619 0.031467 -0.082759 -0.052521 -0.019943 0.001537 7 C 6.075259 0.116378 0.028129 -0.164577 0.004315 0.006780 8 H 0.116378 0.695086 -0.181322 -0.037758 -0.001429 -0.008580 9 C 0.028129 -0.181322 6.454944 0.351687 0.111951 -0.168152 10 H -0.164577 -0.037758 0.351687 0.740726 -0.093200 -0.110936 11 H 0.004315 -0.001429 0.111951 -0.093200 0.464241 0.001890 12 C 0.006780 -0.008580 -0.168152 -0.110936 0.001890 6.097794 13 H -0.039145 -0.005047 -0.004097 -0.001225 -0.000157 0.348130 14 H 0.007573 0.002357 -0.017457 -0.018263 -0.002094 0.441151 15 H 0.007217 -0.002485 -0.000432 -0.012039 0.003541 0.405721 16 O 0.008633 0.005642 0.066208 0.019824 0.036452 0.006254 17 O 0.057020 -0.007196 -0.234150 -0.003907 0.040178 -0.006761 18 H 0.038827 0.006510 -0.005620 -0.000371 -0.014051 -0.001251 19 O -0.357703 -0.009408 -0.011147 0.001989 0.014534 0.015110 20 O -0.074238 -0.003910 -0.015044 0.011276 0.002856 -0.011431 13 14 15 16 17 18 1 C -0.000459 -0.000031 -0.000098 0.095094 -0.009132 0.007226 2 H -0.000089 -0.000033 -0.000126 0.011176 -0.000710 0.003257 3 H 0.000036 0.000025 0.000044 -0.003666 0.001732 -0.000959 4 H 0.000005 -0.000069 -0.000048 0.021434 -0.001373 0.000538 5 C 0.003085 -0.002634 -0.001366 -0.089198 -0.042244 -0.025125 6 H 0.000446 -0.000282 0.000181 -0.199921 -0.010417 0.006236 7 C -0.039145 0.007573 0.007217 0.008633 0.057020 0.038827 8 H -0.005047 0.002357 -0.002485 0.005642 -0.007196 0.006510 9 C -0.004097 -0.017457 -0.000432 0.066208 -0.234150 -0.005620 10 H -0.001225 -0.018263 -0.012039 0.019824 -0.003907 -0.000371 11 H -0.000157 -0.002094 0.003541 0.036452 0.040178 -0.014051 12 C 0.348130 0.441151 0.405721 0.006254 -0.006761 -0.001251 13 H 0.334581 -0.001264 0.003792 0.000410 -0.003077 -0.002524 14 H -0.001264 0.359103 0.007871 0.001256 0.001083 0.000040 15 H 0.003792 0.007871 0.338695 -0.000377 0.000459 -0.000444 16 O 0.000410 0.001256 -0.000377 8.764778 -0.291414 -0.002268 17 O -0.003077 0.001083 0.000459 -0.291414 9.066274 0.005804 18 H -0.002524 0.000040 -0.000444 -0.002268 0.005804 0.558422 19 O 0.008905 -0.000192 0.000119 -0.007994 0.007998 0.042140 20 O -0.007979 0.004064 -0.002835 0.004583 -0.005527 0.175928 19 20 1 C 0.019773 0.005076 2 H 0.014547 0.004071 3 H -0.008427 0.002270 4 H 0.006846 -0.001389 5 C 0.040247 -0.002564 6 H -0.011096 -0.003156 7 C -0.357703 -0.074238 8 H -0.009408 -0.003910 9 C -0.011147 -0.015044 10 H 0.001989 0.011276 11 H 0.014534 0.002856 12 C 0.015110 -0.011431 13 H 0.008905 -0.007979 14 H -0.000192 0.004064 15 H 0.000119 -0.002835 16 O -0.007994 0.004583 17 O 0.007998 -0.005527 18 H 0.042140 0.175928 19 O 9.062276 -0.254476 20 O -0.254476 8.546799 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017795 0.000750 -0.005389 0.004594 -0.028571 0.002784 2 H 0.000750 0.001931 -0.000767 0.000102 -0.005592 0.000889 3 H -0.005389 -0.000767 0.001800 -0.001438 0.008845 -0.001072 4 H 0.004594 0.000102 -0.001438 0.001604 -0.008106 0.000189 5 C -0.028571 -0.005592 0.008845 -0.008106 0.097853 -0.013812 6 H 0.002784 0.000889 -0.001072 0.000189 -0.013812 0.006441 7 C 0.013936 0.003617 -0.003330 0.002195 -0.029503 0.011574 8 H -0.001026 -0.000339 -0.000291 0.000233 0.001141 -0.000390 9 C -0.015272 -0.002590 0.001866 -0.001130 0.044016 -0.012375 10 H -0.002726 -0.000415 0.000396 -0.000200 0.007375 -0.002567 11 H 0.002663 0.000401 -0.000384 0.000099 -0.012376 0.002007 12 C -0.000025 0.000032 -0.000055 0.000063 0.000228 -0.000461 13 H -0.000220 -0.000067 0.000032 -0.000010 0.000891 -0.000145 14 H 0.000150 0.000036 -0.000008 0.000007 -0.000222 0.000008 15 H 0.000003 -0.000009 -0.000003 0.000002 -0.000205 0.000068 16 O 0.002121 -0.000212 -0.000427 0.002028 -0.011058 -0.003636 17 O 0.006641 0.001270 -0.000533 0.000014 -0.011896 0.010056 18 H 0.000181 0.000010 0.000019 0.000029 0.000453 -0.000044 19 O 0.000735 0.000458 0.000214 -0.000101 -0.005323 -0.000063 20 O -0.001591 -0.000593 0.000349 -0.000184 0.003179 -0.000081 7 8 9 10 11 12 1 C 0.013936 -0.001026 -0.015272 -0.002726 0.002663 -0.000025 2 H 0.003617 -0.000339 -0.002590 -0.000415 0.000401 0.000032 3 H -0.003330 -0.000291 0.001866 0.000396 -0.000384 -0.000055 4 H 0.002195 0.000233 -0.001130 -0.000200 0.000099 0.000063 5 C -0.029503 0.001141 0.044016 0.007375 -0.012376 0.000228 6 H 0.011574 -0.000390 -0.012375 -0.002567 0.002007 -0.000461 7 C 0.027962 0.018631 -0.111625 -0.013551 0.011543 0.005493 8 H 0.018631 0.016433 -0.004306 0.000682 0.000377 -0.000601 9 C -0.111625 -0.004306 0.784410 0.050517 -0.041852 0.002956 10 H -0.013551 0.000682 0.050517 -0.025219 -0.005035 0.008699 11 H 0.011543 0.000377 -0.041852 -0.005035 -0.082495 0.004952 12 C 0.005493 -0.000601 0.002956 0.008699 0.004952 -0.010838 13 H -0.001446 0.000060 0.002691 -0.000395 0.000297 0.000548 14 H 0.001880 -0.000010 -0.003849 -0.002188 0.002836 -0.003211 15 H 0.001866 0.000290 -0.007755 0.001201 0.000046 0.013831 16 O -0.014089 -0.000899 0.039342 0.005699 -0.010601 -0.000216 17 O 0.049196 0.001740 -0.157321 -0.020483 -0.010464 -0.002323 18 H -0.000591 0.000026 0.000150 0.000207 0.000441 0.000067 19 O 0.014133 0.001241 -0.008958 -0.000570 0.001179 -0.000183 20 O -0.006779 0.000244 0.005340 0.000070 0.001070 -0.000121 13 14 15 16 17 18 1 C -0.000220 0.000150 0.000003 0.002121 0.006641 0.000181 2 H -0.000067 0.000036 -0.000009 -0.000212 0.001270 0.000010 3 H 0.000032 -0.000008 -0.000003 -0.000427 -0.000533 0.000019 4 H -0.000010 0.000007 0.000002 0.002028 0.000014 0.000029 5 C 0.000891 -0.000222 -0.000205 -0.011058 -0.011896 0.000453 6 H -0.000145 0.000008 0.000068 -0.003636 0.010056 -0.000044 7 C -0.001446 0.001880 0.001866 -0.014089 0.049196 -0.000591 8 H 0.000060 -0.000010 0.000290 -0.000899 0.001740 0.000026 9 C 0.002691 -0.003849 -0.007755 0.039342 -0.157321 0.000150 10 H -0.000395 -0.002188 0.001201 0.005699 -0.020483 0.000207 11 H 0.000297 0.002836 0.000046 -0.010601 -0.010464 0.000441 12 C 0.000548 -0.003211 0.013831 -0.000216 -0.002323 0.000067 13 H 0.004071 0.001074 0.000325 0.000271 -0.001400 -0.000008 14 H 0.001074 0.004403 -0.000496 -0.000671 0.002339 -0.000059 15 H 0.000325 -0.000496 0.013984 -0.000112 0.000534 0.000027 16 O 0.000271 -0.000671 -0.000112 0.090090 -0.038467 -0.000028 17 O -0.001400 0.002339 0.000534 -0.038467 0.577971 -0.000843 18 H -0.000008 -0.000059 0.000027 -0.000028 -0.000843 0.000118 19 O -0.000307 0.000286 0.000030 -0.002327 0.003141 0.000656 20 O 0.000366 -0.000109 0.000050 0.001780 -0.001911 -0.000268 19 20 1 C 0.000735 -0.001591 2 H 0.000458 -0.000593 3 H 0.000214 0.000349 4 H -0.000101 -0.000184 5 C -0.005323 0.003179 6 H -0.000063 -0.000081 7 C 0.014133 -0.006779 8 H 0.001241 0.000244 9 C -0.008958 0.005340 10 H -0.000570 0.000070 11 H 0.001179 0.001070 12 C -0.000183 -0.000121 13 H -0.000307 0.000366 14 H 0.000286 -0.000109 15 H 0.000030 0.000050 16 O -0.002327 0.001780 17 O 0.003141 -0.001911 18 H 0.000656 -0.000268 19 O -0.000405 -0.005413 20 O -0.005413 0.010709 Mulliken charges and spin densities: 1 2 1 C -1.194003 -0.002466 2 H 0.297808 -0.001086 3 H 0.244221 -0.000177 4 H 0.210707 -0.000007 5 C 0.437766 0.037316 6 H 0.569483 -0.000632 7 C 0.405204 -0.018890 8 H 0.489549 0.033236 9 C -0.439208 0.564253 10 H 0.363601 0.001496 11 H 0.505403 -0.135294 12 C -0.974329 0.018833 13 H 0.365674 0.006627 14 H 0.217795 0.002194 15 H 0.252610 0.023675 16 O -0.446904 0.058587 17 O -0.564641 0.407261 18 H 0.207683 0.000541 19 O -0.574044 -0.001575 20 O -0.374373 0.006107 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.441267 -0.003736 5 C 1.007248 0.036684 7 C 0.894753 0.014347 9 C -0.075607 0.565749 12 C -0.138250 0.051329 16 O -0.446904 0.058587 17 O -0.059238 0.271967 19 O -0.574044 -0.001575 20 O -0.166690 0.006648 Electronic spatial extent (au): = 1179.5932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4103 Y= -0.1364 Z= -3.1005 Tot= 3.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4939 YY= -62.5437 ZZ= -52.7922 XY= -3.7619 XZ= 0.5911 YZ= -0.2572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7827 YY= -7.2671 ZZ= 2.4844 XY= -3.7619 XZ= 0.5911 YZ= -0.2572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8811 YYY= -1.2275 ZZZ= 7.0091 XYY= -0.3591 XXY= 0.7028 XXZ= -1.0599 XZZ= 3.6158 YZZ= -0.9719 YYZ= -4.8651 XYZ= -2.7143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.3898 YYYY= -434.2496 ZZZZ= -255.5076 XXXY= 4.8439 XXXZ= -2.1444 YYYX= -1.4832 YYYZ= -2.1060 ZZZX= 3.8376 ZZZY= 3.8014 XXYY= -201.1384 XXZZ= -184.0418 YYZZ= -113.7108 XXYZ= -0.9614 YYXZ= 1.5700 ZZXY= -1.2118 N-N= 5.278353447472D+02 E-N=-2.222529324105D+03 KE= 4.949783814076D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00155 -1.74376 -0.62222 -0.58166 2 H(1) 0.00004 0.17064 0.06089 0.05692 3 H(1) -0.00017 -0.73929 -0.26380 -0.24660 4 H(1) 0.00003 0.13233 0.04722 0.04414 5 C(13) -0.00145 -1.63508 -0.58344 -0.54541 6 H(1) 0.00061 2.70908 0.96667 0.90365 7 C(13) -0.00697 -7.83990 -2.79747 -2.61511 8 H(1) 0.01762 78.74407 28.09784 26.26619 9 C(13) 0.07869 88.46231 31.56555 29.50785 10 H(1) -0.00449 -20.05235 -7.15518 -6.68874 11 H(1) -0.02014 -90.00250 -32.11513 -30.02160 12 C(13) -0.00362 -4.07419 -1.45377 -1.35900 13 H(1) 0.00370 16.54675 5.90429 5.51940 14 H(1) 0.00165 7.35500 2.62445 2.45337 15 H(1) 0.01823 81.47652 29.07285 27.17764 16 O(17) 0.01637 -9.92486 -3.54144 -3.31058 17 O(17) 0.04323 -26.20670 -9.35120 -8.74161 18 H(1) -0.00005 -0.22720 -0.08107 -0.07579 19 O(17) 0.01160 -7.03049 -2.50865 -2.34512 20 O(17) 0.00057 -0.34704 -0.12383 -0.11576 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001630 0.000238 -0.001868 2 Atom 0.000875 0.001387 -0.002262 3 Atom 0.001697 -0.000241 -0.001455 4 Atom 0.003025 -0.001165 -0.001860 5 Atom 0.015592 0.000082 -0.015674 6 Atom 0.002519 -0.005606 0.003086 7 Atom -0.016268 0.034621 -0.018353 8 Atom -0.003794 0.000692 0.003102 9 Atom -0.256544 0.055862 0.200682 10 Atom -0.037254 0.006898 0.030356 11 Atom 0.028446 -0.006095 -0.022351 12 Atom 0.017480 -0.003739 -0.013741 13 Atom 0.001540 -0.001315 -0.000225 14 Atom 0.012926 -0.006216 -0.006710 15 Atom 0.003073 -0.000487 -0.002586 16 Atom 0.257480 -0.074428 -0.183053 17 Atom 0.555507 0.096303 -0.651810 18 Atom -0.002479 0.002528 -0.000049 19 Atom -0.002418 0.005277 -0.002859 20 Atom -0.018289 0.024304 -0.006015 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002769 -0.000862 0.001918 2 Atom -0.003072 0.000726 0.000049 3 Atom -0.002137 -0.001153 0.001315 4 Atom -0.002308 -0.000940 0.000797 5 Atom 0.019684 0.014279 0.019507 6 Atom 0.000302 -0.006207 0.001460 7 Atom 0.005735 0.004737 0.016448 8 Atom -0.004984 -0.003115 0.004947 9 Atom 0.174984 0.207027 0.455338 10 Atom 0.010086 0.005623 -0.023031 11 Atom 0.113617 0.106599 0.098863 12 Atom 0.024274 0.008827 0.007532 13 Atom 0.007413 -0.007207 -0.005547 14 Atom -0.002738 -0.000570 0.001058 15 Atom 0.006143 0.001254 0.004866 16 Atom 0.292409 0.014571 0.031483 17 Atom 1.241535 0.666091 0.538337 18 Atom 0.000199 0.001877 -0.006822 19 Atom -0.002589 -0.003584 -0.005953 20 Atom -0.000361 0.001464 0.016514 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.423 -0.151 -0.141 -0.2141 -0.6077 0.7647 1 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.6544 0.4920 0.5742 Bcc 0.0044 0.585 0.209 0.195 0.7252 -0.6234 -0.2924 Baa -0.0027 -1.448 -0.517 -0.483 -0.4744 -0.3649 0.8011 2 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 0.5589 0.5782 0.5944 Bcc 0.0042 2.265 0.808 0.756 -0.6801 0.7297 -0.0704 Baa -0.0023 -1.234 -0.440 -0.412 -0.0896 -0.5979 0.7965 3 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 0.6175 0.5941 0.5155 Bcc 0.0036 1.939 0.692 0.647 0.7814 -0.5381 -0.3160 Baa -0.0025 -1.325 -0.473 -0.442 0.1995 0.7385 -0.6441 4 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 0.4022 0.5377 0.7411 Bcc 0.0043 2.281 0.814 0.761 0.8936 -0.4069 -0.1897 Baa -0.0289 -3.872 -1.382 -1.292 -0.0272 -0.5459 0.8374 5 C(13) Bbb -0.0099 -1.328 -0.474 -0.443 0.6892 -0.6170 -0.3798 Bcc 0.0388 5.200 1.856 1.735 0.7240 0.5668 0.3931 Baa -0.0062 -3.305 -1.179 -1.102 -0.2562 0.9138 -0.3152 6 H(1) Bbb -0.0029 -1.532 -0.547 -0.511 0.6815 0.4020 0.6115 Bcc 0.0091 4.837 1.726 1.613 -0.6855 0.0581 0.7258 Baa -0.0243 -3.256 -1.162 -1.086 -0.3792 -0.2145 0.9001 7 C(13) Bbb -0.0159 -2.130 -0.760 -0.710 0.9175 -0.2136 0.3357 Bcc 0.0401 5.386 1.922 1.797 0.1202 0.9531 0.2778 Baa -0.0070 -3.744 -1.336 -1.249 0.8368 0.5474 -0.0100 8 H(1) Bbb -0.0024 -1.255 -0.448 -0.418 0.3796 -0.5669 0.7311 Bcc 0.0094 4.998 1.784 1.667 -0.3945 0.6156 0.6822 Baa -0.3364 -45.141 -16.107 -15.057 0.9062 0.0781 -0.4156 9 C(13) Bbb -0.3323 -44.598 -15.914 -14.876 -0.3158 0.7785 -0.5424 Bcc 0.6687 89.739 32.021 29.934 0.2811 0.6227 0.7302 Baa -0.0412 -21.970 -7.839 -7.328 0.9468 -0.2770 -0.1636 10 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.3217 0.8056 0.4975 Bcc 0.0445 23.730 8.467 7.915 -0.0060 -0.5237 0.8519 Baa -0.1135 -60.570 -21.613 -20.204 -0.0721 -0.6330 0.7708 11 H(1) Bbb -0.1015 -54.167 -19.328 -18.068 0.7642 -0.5317 -0.3651 Bcc 0.2150 114.737 40.941 38.272 0.6409 0.5627 0.5221 Baa -0.0202 -2.706 -0.966 -0.903 -0.4492 0.8230 -0.3476 12 C(13) Bbb -0.0159 -2.128 -0.759 -0.710 -0.3727 0.1810 0.9101 Bcc 0.0360 4.834 1.725 1.613 0.8120 0.5384 0.2255 Baa -0.0075 -3.997 -1.426 -1.333 0.7024 -0.6915 0.1688 13 H(1) Bbb -0.0061 -3.274 -1.168 -1.092 0.2907 0.4950 0.8188 Bcc 0.0136 7.271 2.595 2.425 0.6498 0.5260 -0.5487 Baa -0.0076 -4.075 -1.454 -1.359 -0.0701 -0.6789 0.7309 14 H(1) Bbb -0.0057 -3.040 -1.085 -1.014 0.1268 0.7207 0.6816 Bcc 0.0133 7.115 2.539 2.373 0.9894 -0.1405 -0.0355 Baa -0.0076 -4.042 -1.442 -1.348 -0.3402 0.7145 -0.6114 15 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 -0.6209 0.3176 0.7167 Bcc 0.0091 4.851 1.731 1.618 0.7062 0.6234 0.3356 Baa -0.2506 18.136 6.471 6.050 -0.4716 0.8339 -0.2867 16 O(17) Bbb -0.1784 12.911 4.607 4.307 -0.1832 0.2254 0.9569 Bcc 0.4291 -31.047 -11.078 -10.356 0.8625 0.5038 0.0464 Baa -0.9510 68.813 24.554 22.953 -0.5930 0.3242 0.7370 17 O(17) Bbb -0.9274 67.103 23.944 22.383 -0.3418 0.7274 -0.5950 Bcc 1.8783 -135.915 -48.498 -45.336 0.7290 0.6048 0.3206 Baa -0.0064 -3.390 -1.210 -1.131 -0.3823 0.5682 0.7287 18 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 0.9188 0.3175 0.2344 Bcc 0.0083 4.420 1.577 1.475 -0.0982 0.7591 -0.6435 Baa -0.0089 0.647 0.231 0.216 0.5581 0.4047 0.7243 19 O(17) Bbb 0.0005 -0.035 -0.013 -0.012 0.8272 -0.2037 -0.5236 Bcc 0.0085 -0.612 -0.218 -0.204 -0.0644 0.8915 -0.4485 Baa -0.0187 1.353 0.483 0.451 0.9645 0.1017 -0.2438 20 O(17) Bbb -0.0129 0.931 0.332 0.311 0.2641 -0.3895 0.8824 Bcc 0.0316 -2.284 -0.815 -0.762 0.0052 0.9154 0.4025 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.4067763106,-0.6736053702,-0.5151610851\H,2.2979185758, -1.3980508218,0.2899468029\H,2.4937947839,-1.2217143143,-1.4524659743\ H,3.3189131436,-0.1008478428,-0.3614021399\C,1.2139333471,0.2515905582 ,-0.5771645246\H,1.3236674106,0.9859038504,-1.3809069978\C,-0.13666387 84,-0.4791347037,-0.7580920422\H,-0.0975819296,-1.0060488359,-1.718712 4428\C,-1.2667502707,0.5156967297,-0.7592367417\H,-1.2202352483,1.1453 43621,-1.6474124334\H,-0.7380927024,1.3901042126,0.1077322864\C,-2.652 5110059,0.0756856203,-0.3907269275\H,-2.6799571036,-0.3731799175,0.597 76101\H,-3.3434723486,0.9162311467,-0.4230998001\H,-3.0061455226,-0.67 38419575,-1.1062365999\O,1.1567936459,0.9490098516,0.6647789502\O,0.21 75324752,1.969598642,0.5653484716\H,0.2205875026,-0.5353527476,1.69225 11486\O,-0.2827644783,-1.5431830802,0.1659446969\O,-0.5724937069,-1.04 5705641,1.4717803428\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.81844 95\S2=0.758436\S2-1=0.\S2A=0.750039\RMSD=8.566e-09\RMSF=6.008e-06\Dipo le=0.1680479,-0.0637823,-1.2184339\Quadrupole=3.5571405,-5.4120008,1.8 548603,-2.7820515,0.4724626,-0.1443774\PG=C01 [X(C5H11O4)]\\@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 4 days 13 hours 46 minutes 29.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 00:41:03 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts37.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.4067763106,-0.6736053702,-0.5151610851 H,0,2.2979185758,-1.3980508218,0.2899468029 H,0,2.4937947839,-1.2217143143,-1.4524659743 H,0,3.3189131436,-0.1008478428,-0.3614021399 C,0,1.2139333471,0.2515905582,-0.5771645246 H,0,1.3236674106,0.9859038504,-1.3809069978 C,0,-0.1366638784,-0.4791347037,-0.7580920422 H,0,-0.0975819296,-1.0060488359,-1.7187124428 C,0,-1.2667502707,0.5156967297,-0.7592367417 H,0,-1.2202352483,1.145343621,-1.6474124334 H,0,-0.7380927024,1.3901042126,0.1077322864 C,0,-2.6525110059,0.0756856203,-0.3907269275 H,0,-2.6799571036,-0.3731799175,0.59776101 H,0,-3.3434723486,0.9162311467,-0.4230998001 H,0,-3.0061455226,-0.6738419575,-1.1062365999 O,0,1.1567936459,0.9490098516,0.6647789502 O,0,0.2175324752,1.969598642,0.5653484716 H,0,0.2205875026,-0.5353527476,1.6922511486 O,0,-0.2827644783,-1.5431830802,0.1659446969 O,0,-0.5724937069,-1.045705641,1.4717803428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5109 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5462 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4255 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5056 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4168 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4999 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.2077 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3906 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9685 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4271 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0319 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2493 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0355 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6346 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6266 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2023 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2184 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.893 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.1867 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.5904 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.4002 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.346 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.3688 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.0874 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.6339 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.1001 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 102.3677 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 114.7925 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.5102 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 119.9633 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 114.154 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.6068 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 110.647 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 109.7958 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 109.2798 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.681 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.7066 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.8959 calculate D2E/DX2 analytically ! ! A29 A(11,17,16) 102.0873 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 110.8491 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 103.0461 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 179.5801 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -57.325 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 61.2523 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.1288 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.9661 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -179.4566 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.3895 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.5156 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.9383 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -62.1681 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 177.9783 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 49.2689 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 62.3481 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -57.5056 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 173.7851 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 179.3457 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 59.4921 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -69.2173 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 169.9337 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 49.7919 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -67.3303 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 67.592 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) -156.3581 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -50.5916 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 85.4583 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,10) -165.4429 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -29.3931 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 74.9415 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -170.4926 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -51.229 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 56.9952 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) 178.9164 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -62.3289 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -168.4361 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -46.5149 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,15) 72.2399 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,11) 49.4866 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -63.0889 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 2.406776 -0.673605 -0.515161 2 1 0 2.297919 -1.398051 0.289947 3 1 0 2.493795 -1.221714 -1.452466 4 1 0 3.318913 -0.100848 -0.361402 5 6 0 1.213933 0.251591 -0.577165 6 1 0 1.323667 0.985904 -1.380907 7 6 0 -0.136664 -0.479135 -0.758092 8 1 0 -0.097582 -1.006049 -1.718712 9 6 0 -1.266750 0.515697 -0.759237 10 1 0 -1.220235 1.145344 -1.647412 11 1 0 -0.738093 1.390104 0.107732 12 6 0 -2.652511 0.075686 -0.390727 13 1 0 -2.679957 -0.373180 0.597761 14 1 0 -3.343472 0.916231 -0.423100 15 1 0 -3.006146 -0.673842 -1.106237 16 8 0 1.156794 0.949010 0.664779 17 8 0 0.217532 1.969599 0.565348 18 1 0 0.220588 -0.535353 1.692251 19 8 0 -0.282764 -1.543183 0.165945 20 8 0 -0.572494 -1.045706 1.471780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088517 0.000000 3 H 1.089282 1.762233 0.000000 4 H 1.087974 1.774661 1.768497 0.000000 5 C 1.510863 2.155974 2.138884 2.145159 0.000000 6 H 2.162548 3.069879 2.499579 2.490266 1.094194 7 C 2.562406 2.805349 2.820087 3.498782 1.546223 8 H 2.798368 3.150682 2.613930 3.786043 2.145894 9 C 3.868955 4.179722 4.200103 4.643997 2.501338 10 H 4.212574 4.753906 4.408513 4.879619 2.805245 11 H 3.812754 4.126060 4.438571 4.347680 2.361293 12 C 5.115986 5.209795 5.412486 5.974105 3.874931 13 H 5.215717 5.091597 5.629489 6.081168 4.114993 14 H 5.966692 6.139188 6.301118 6.739854 4.608192 15 H 5.445098 5.532351 5.537994 6.394487 4.352632 16 O 2.363809 2.636543 3.313962 2.613429 1.425511 17 O 3.598169 3.967986 4.408789 3.842418 2.291223 18 H 3.109856 2.650662 3.940534 3.742447 2.599281 19 O 2.907525 2.587734 3.229842 3.915419 2.452250 20 O 3.600340 3.124123 4.240792 4.404130 3.012055 6 7 8 9 10 6 H 0.000000 7 C 2.160279 0.000000 8 H 2.470210 1.096338 0.000000 9 C 2.705149 1.505585 2.145520 0.000000 10 H 2.562789 2.145681 2.427740 1.089713 0.000000 11 H 2.574933 2.146025 3.080212 1.340038 1.836546 12 C 4.197493 2.602358 3.075932 1.499914 2.185141 13 H 4.668109 2.884078 3.526363 2.151441 3.078556 14 H 4.764918 3.513244 3.988681 2.141539 2.461619 15 H 4.645157 2.897074 2.990858 2.135628 2.606105 16 O 2.052812 2.395243 3.328174 2.844142 3.321903 17 O 2.445220 2.805930 3.764400 2.464032 2.764576 18 H 3.602125 2.476887 3.457956 3.053960 4.006752 19 O 3.371892 1.416823 1.968435 2.462351 3.375691 20 O 3.982548 2.341641 3.225889 2.810233 3.866475 11 12 13 14 15 11 H 0.000000 12 C 2.375112 0.000000 13 H 2.668358 1.085975 0.000000 14 H 2.700804 1.088574 1.773412 0.000000 15 H 3.298129 1.094899 1.760797 1.763178 0.000000 16 O 2.023724 4.048159 4.058735 4.630005 4.806267 17 O 1.207661 3.569053 3.726273 3.842833 4.491556 18 H 2.671545 3.600953 3.104411 4.391392 4.273467 19 O 2.968988 2.923409 2.702204 3.970343 3.129058 20 O 2.796644 3.008808 2.378572 3.888199 3.564704 16 17 18 19 20 16 O 0.000000 17 O 1.390575 0.000000 18 H 2.033596 2.746762 0.000000 19 O 2.920991 3.570638 1.897023 0.000000 20 O 2.760539 3.246201 0.968527 1.427107 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 2.401715 -0.670653 -0.527466 2 1 0 2.296368 -1.401760 0.272069 3 1 0 2.483057 -1.210914 -1.469824 4 1 0 3.315321 -0.100217 -0.373798 5 6 0 1.209613 0.256342 -0.575213 6 1 0 1.315855 0.997303 -1.373304 7 6 0 -0.142773 -0.471346 -0.755017 8 1 0 -0.109469 -0.990163 -1.720251 9 6 0 -1.271712 0.524699 -0.741659 10 1 0 -1.229263 1.161780 -1.624722 11 1 0 -0.737393 1.391165 0.129801 12 6 0 -2.655969 0.083108 -0.369407 13 1 0 -2.678603 -0.374067 0.615388 14 1 0 -3.346134 0.924655 -0.390948 15 1 0 -3.014309 -0.659955 -1.089304 16 8 0 1.159961 0.943299 0.672868 17 8 0 0.221345 1.965721 0.587133 18 1 0 0.227608 -0.548669 1.692801 19 8 0 -0.285110 -1.543007 0.160773 20 8 0 -0.567232 -1.056270 1.472309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1162627 1.4074990 1.1788793 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 527.8479642250 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 = 527.8353447472 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-1ts37.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) = -497.818449488 A.U. after 1 cycles NFock= 1 Conv=0.39D-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 0.94185766D+02 **** Warning!!: The largest beta MO coefficient is 0.88014549D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.66D+01 3.12D+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= 1.13D+01 3.64D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.16D-01 9.87D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.01D-03 1.30D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-04 1.06D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-06 1.16D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-08 1.02D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-10 8.45D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-12 9.11D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.42D-14 8.69D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-15 2.96D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.68D-15 4.14D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.76D-15 4.70D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.80D-15 3.82D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.19D-15 5.21D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-15 4.42D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 498 with 63 vectors. Isotropic polarizability for W= 0.000000 87.74 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 -- -19.33684 -19.32086 -19.31753 -19.30641 -10.36480 Alpha occ. eigenvalues -- -10.36367 -10.32245 -10.29457 -10.28654 -1.26153 Alpha occ. eigenvalues -- -1.23747 -1.02903 -1.00470 -0.91158 -0.86093 Alpha occ. eigenvalues -- -0.80544 -0.71689 -0.71183 -0.66140 -0.60939 Alpha occ. eigenvalues -- -0.60179 -0.57906 -0.56133 -0.54617 -0.52583 Alpha occ. eigenvalues -- -0.51109 -0.50699 -0.49296 -0.48281 -0.46558 Alpha occ. eigenvalues -- -0.45898 -0.44819 -0.44599 -0.39739 -0.36892 Alpha occ. eigenvalues -- -0.35101 -0.31274 Alpha virt. eigenvalues -- 0.02473 0.03271 0.03889 0.04111 0.05363 Alpha virt. eigenvalues -- 0.05534 0.05608 0.06526 0.07071 0.07658 Alpha virt. eigenvalues -- 0.07876 0.09557 0.10062 0.10510 0.11123 Alpha virt. eigenvalues -- 0.11356 0.11463 0.12135 0.12454 0.12904 Alpha virt. eigenvalues -- 0.13193 0.13465 0.14173 0.14540 0.14794 Alpha virt. eigenvalues -- 0.15627 0.16024 0.16804 0.17884 0.18026 Alpha virt. eigenvalues -- 0.18675 0.19106 0.19557 0.20549 0.21142 Alpha virt. eigenvalues -- 0.21330 0.22051 0.22747 0.23022 0.23418 Alpha virt. eigenvalues -- 0.23643 0.23875 0.23996 0.24514 0.24861 Alpha virt. eigenvalues -- 0.25250 0.26229 0.26440 0.27081 0.27891 Alpha virt. eigenvalues -- 0.28286 0.28650 0.28942 0.29781 0.30310 Alpha virt. eigenvalues -- 0.30889 0.31919 0.32032 0.32901 0.33631 Alpha virt. eigenvalues -- 0.34007 0.34236 0.35214 0.35331 0.36294 Alpha virt. eigenvalues -- 0.36868 0.37111 0.37655 0.38073 0.38188 Alpha virt. eigenvalues -- 0.38888 0.39244 0.39433 0.39905 0.40559 Alpha virt. eigenvalues -- 0.40854 0.40922 0.41381 0.42115 0.42603 Alpha virt. eigenvalues -- 0.43465 0.43802 0.44156 0.44711 0.45449 Alpha virt. eigenvalues -- 0.45722 0.46113 0.46647 0.47182 0.47592 Alpha virt. eigenvalues -- 0.48229 0.48577 0.48858 0.50003 0.50301 Alpha virt. eigenvalues -- 0.50600 0.51908 0.52111 0.52590 0.52962 Alpha virt. eigenvalues -- 0.53573 0.54152 0.54612 0.54964 0.55878 Alpha virt. eigenvalues -- 0.56182 0.56763 0.56825 0.57419 0.58099 Alpha virt. eigenvalues -- 0.58238 0.58713 0.59099 0.60034 0.60914 Alpha virt. eigenvalues -- 0.61698 0.62168 0.62819 0.63635 0.64663 Alpha virt. eigenvalues -- 0.65030 0.65969 0.67816 0.67949 0.69560 Alpha virt. eigenvalues -- 0.69707 0.70811 0.72106 0.72865 0.73571 Alpha virt. eigenvalues -- 0.74434 0.75221 0.76426 0.76664 0.77391 Alpha virt. eigenvalues -- 0.77722 0.78219 0.78579 0.79932 0.80498 Alpha virt. eigenvalues -- 0.81188 0.81729 0.82478 0.83142 0.84114 Alpha virt. eigenvalues -- 0.84918 0.85295 0.86564 0.87262 0.87616 Alpha virt. eigenvalues -- 0.88239 0.88704 0.88888 0.89850 0.90293 Alpha virt. eigenvalues -- 0.91053 0.91930 0.92445 0.92940 0.93357 Alpha virt. eigenvalues -- 0.94394 0.95343 0.95588 0.96070 0.97222 Alpha virt. eigenvalues -- 0.97372 0.97692 0.98341 0.99219 0.99450 Alpha virt. eigenvalues -- 0.99901 1.00894 1.01485 1.02418 1.02904 Alpha virt. eigenvalues -- 1.03227 1.03687 1.04485 1.05070 1.05483 Alpha virt. eigenvalues -- 1.06714 1.07194 1.07554 1.08670 1.09482 Alpha virt. eigenvalues -- 1.09917 1.11079 1.11314 1.12354 1.12936 Alpha virt. eigenvalues -- 1.13128 1.14527 1.14603 1.14883 1.16248 Alpha virt. eigenvalues -- 1.17125 1.17434 1.18502 1.18674 1.19778 Alpha virt. eigenvalues -- 1.20870 1.21144 1.21451 1.22863 1.23613 Alpha virt. eigenvalues -- 1.24371 1.25325 1.25980 1.26367 1.27596 Alpha virt. eigenvalues -- 1.28331 1.28876 1.29402 1.30343 1.31522 Alpha virt. eigenvalues -- 1.31859 1.33001 1.33673 1.33993 1.35050 Alpha virt. eigenvalues -- 1.35986 1.36648 1.38002 1.38885 1.39398 Alpha virt. eigenvalues -- 1.40519 1.41109 1.41865 1.42745 1.43515 Alpha virt. eigenvalues -- 1.44071 1.44567 1.45699 1.46397 1.47300 Alpha virt. eigenvalues -- 1.48529 1.51043 1.51392 1.51414 1.52918 Alpha virt. eigenvalues -- 1.53193 1.54354 1.54817 1.55317 1.55504 Alpha virt. eigenvalues -- 1.56381 1.56705 1.57462 1.57700 1.58567 Alpha virt. eigenvalues -- 1.59955 1.60565 1.61695 1.62042 1.62608 Alpha virt. eigenvalues -- 1.63094 1.63463 1.64255 1.65313 1.65885 Alpha virt. eigenvalues -- 1.67046 1.68160 1.68330 1.69067 1.70767 Alpha virt. eigenvalues -- 1.71591 1.72351 1.72738 1.73149 1.73529 Alpha virt. eigenvalues -- 1.74784 1.75843 1.76932 1.77319 1.77722 Alpha virt. eigenvalues -- 1.78145 1.79420 1.79755 1.81128 1.82552 Alpha virt. eigenvalues -- 1.83342 1.83732 1.84607 1.85444 1.85999 Alpha virt. eigenvalues -- 1.86538 1.87534 1.89122 1.89509 1.89934 Alpha virt. eigenvalues -- 1.91114 1.91957 1.93430 1.95496 1.96022 Alpha virt. eigenvalues -- 1.97352 1.99030 1.99526 2.00386 2.01389 Alpha virt. eigenvalues -- 2.03834 2.05088 2.05527 2.06975 2.07688 Alpha virt. eigenvalues -- 2.08832 2.09968 2.10652 2.11666 2.11945 Alpha virt. eigenvalues -- 2.12976 2.14040 2.15160 2.15898 2.17272 Alpha virt. eigenvalues -- 2.19382 2.19809 2.21041 2.21757 2.22209 Alpha virt. eigenvalues -- 2.23223 2.24717 2.25470 2.26747 2.28351 Alpha virt. eigenvalues -- 2.29165 2.29627 2.33173 2.33976 2.35468 Alpha virt. eigenvalues -- 2.36223 2.37392 2.40020 2.41537 2.42286 Alpha virt. eigenvalues -- 2.43935 2.45718 2.45773 2.47910 2.48887 Alpha virt. eigenvalues -- 2.50557 2.51640 2.52103 2.55533 2.58253 Alpha virt. eigenvalues -- 2.58799 2.59363 2.62552 2.63137 2.64628 Alpha virt. eigenvalues -- 2.65522 2.68674 2.69629 2.70410 2.72388 Alpha virt. eigenvalues -- 2.73432 2.75758 2.76614 2.77531 2.79733 Alpha virt. eigenvalues -- 2.82343 2.83330 2.84418 2.86241 2.86726 Alpha virt. eigenvalues -- 2.88952 2.92125 2.92947 2.93246 2.95596 Alpha virt. eigenvalues -- 2.96147 2.99290 3.01588 3.03045 3.04774 Alpha virt. eigenvalues -- 3.06730 3.08067 3.09958 3.11730 3.14690 Alpha virt. eigenvalues -- 3.17351 3.18521 3.20043 3.23019 3.23459 Alpha virt. eigenvalues -- 3.25823 3.26918 3.27232 3.27613 3.28361 Alpha virt. eigenvalues -- 3.30013 3.33836 3.34450 3.36417 3.38073 Alpha virt. eigenvalues -- 3.38888 3.41205 3.42367 3.43359 3.45487 Alpha virt. eigenvalues -- 3.45787 3.46788 3.48751 3.49451 3.50449 Alpha virt. eigenvalues -- 3.51426 3.51939 3.53846 3.54081 3.56472 Alpha virt. eigenvalues -- 3.58032 3.58568 3.59571 3.60341 3.60537 Alpha virt. eigenvalues -- 3.63189 3.64594 3.64943 3.66725 3.68423 Alpha virt. eigenvalues -- 3.70745 3.72737 3.73329 3.74832 3.75533 Alpha virt. eigenvalues -- 3.76754 3.77404 3.77732 3.80350 3.81669 Alpha virt. eigenvalues -- 3.82409 3.84225 3.85031 3.86263 3.89021 Alpha virt. eigenvalues -- 3.90260 3.91795 3.93904 3.94455 3.96687 Alpha virt. eigenvalues -- 3.97527 3.98311 3.99102 4.00287 4.01699 Alpha virt. eigenvalues -- 4.02242 4.03111 4.03887 4.05443 4.06339 Alpha virt. eigenvalues -- 4.07873 4.09545 4.11152 4.12119 4.14505 Alpha virt. eigenvalues -- 4.15645 4.17555 4.18009 4.18467 4.19237 Alpha virt. eigenvalues -- 4.20961 4.23353 4.25153 4.25761 4.28240 Alpha virt. eigenvalues -- 4.29559 4.30200 4.32012 4.34438 4.35001 Alpha virt. eigenvalues -- 4.37593 4.39620 4.40641 4.42502 4.44467 Alpha virt. eigenvalues -- 4.46238 4.46799 4.48362 4.49005 4.49960 Alpha virt. eigenvalues -- 4.53628 4.54446 4.54989 4.57543 4.59131 Alpha virt. eigenvalues -- 4.60725 4.61244 4.62082 4.63371 4.63871 Alpha virt. eigenvalues -- 4.65899 4.67793 4.68757 4.70948 4.71751 Alpha virt. eigenvalues -- 4.74147 4.76441 4.77524 4.80359 4.82876 Alpha virt. eigenvalues -- 4.83703 4.86693 4.88381 4.89176 4.90805 Alpha virt. eigenvalues -- 4.92255 4.93463 4.94462 4.96897 4.99077 Alpha virt. eigenvalues -- 4.99821 5.00815 5.03789 5.04910 5.05543 Alpha virt. eigenvalues -- 5.06810 5.07891 5.08840 5.09694 5.11762 Alpha virt. eigenvalues -- 5.12577 5.13836 5.16738 5.17803 5.20311 Alpha virt. eigenvalues -- 5.21977 5.23158 5.24949 5.27015 5.28482 Alpha virt. eigenvalues -- 5.29795 5.30607 5.32063 5.35720 5.36969 Alpha virt. eigenvalues -- 5.38540 5.40173 5.42417 5.45463 5.46249 Alpha virt. eigenvalues -- 5.48999 5.53194 5.53999 5.56261 5.57931 Alpha virt. eigenvalues -- 5.62092 5.62613 5.66524 5.68261 5.70354 Alpha virt. eigenvalues -- 5.74451 5.76580 5.79590 5.82366 5.87344 Alpha virt. eigenvalues -- 5.89437 5.93502 5.94866 5.97813 5.99367 Alpha virt. eigenvalues -- 6.01415 6.05176 6.07396 6.15519 6.19453 Alpha virt. eigenvalues -- 6.26139 6.28555 6.30297 6.36351 6.37512 Alpha virt. eigenvalues -- 6.42772 6.44691 6.47108 6.51136 6.52333 Alpha virt. eigenvalues -- 6.53330 6.53813 6.56244 6.59305 6.60215 Alpha virt. eigenvalues -- 6.62006 6.66984 6.67723 6.71158 6.76438 Alpha virt. eigenvalues -- 6.78178 6.80059 6.81687 6.84275 6.88635 Alpha virt. eigenvalues -- 6.96211 6.99278 6.99919 7.02062 7.03046 Alpha virt. eigenvalues -- 7.04980 7.05912 7.08031 7.09028 7.10303 Alpha virt. eigenvalues -- 7.14069 7.18109 7.19989 7.20703 7.25060 Alpha virt. eigenvalues -- 7.30585 7.36113 7.41052 7.44007 7.47315 Alpha virt. eigenvalues -- 7.54157 7.59503 7.68441 7.76517 7.79888 Alpha virt. eigenvalues -- 7.88693 7.98167 8.00805 8.23422 8.41234 Alpha virt. eigenvalues -- 8.45999 14.48001 15.22774 15.77108 15.85148 Alpha virt. eigenvalues -- 17.20337 17.77287 17.86992 18.41739 19.11519 Beta occ. eigenvalues -- -19.33497 -19.32089 -19.30655 -19.30628 -10.36491 Beta occ. eigenvalues -- -10.36336 -10.31522 -10.29460 -10.28660 -1.25146 Beta occ. eigenvalues -- -1.23446 -1.02709 -0.98736 -0.89965 -0.85475 Beta occ. eigenvalues -- -0.80336 -0.71204 -0.69987 -0.65021 -0.60454 Beta occ. eigenvalues -- -0.59801 -0.57399 -0.54960 -0.53299 -0.51968 Beta occ. eigenvalues -- -0.50772 -0.49722 -0.48982 -0.47547 -0.45758 Beta occ. eigenvalues -- -0.45411 -0.44554 -0.42101 -0.39084 -0.36347 Beta occ. eigenvalues -- -0.33867 Beta virt. eigenvalues -- -0.05229 0.02606 0.03346 0.04052 0.04166 Beta virt. eigenvalues -- 0.05486 0.05572 0.05688 0.06654 0.07211 Beta virt. eigenvalues -- 0.07800 0.07946 0.09649 0.10260 0.10634 Beta virt. eigenvalues -- 0.11231 0.11444 0.11568 0.12214 0.12555 Beta virt. eigenvalues -- 0.13202 0.13293 0.13731 0.14288 0.14684 Beta virt. eigenvalues -- 0.14911 0.15719 0.16113 0.16998 0.18019 Beta virt. eigenvalues -- 0.18133 0.18781 0.19254 0.19669 0.20722 Beta virt. eigenvalues -- 0.21354 0.21461 0.22169 0.22914 0.23128 Beta virt. eigenvalues -- 0.23561 0.23820 0.24093 0.24212 0.24583 Beta virt. eigenvalues -- 0.25056 0.25425 0.26446 0.26608 0.27186 Beta virt. eigenvalues -- 0.28038 0.28441 0.28738 0.29162 0.30004 Beta virt. eigenvalues -- 0.30506 0.30989 0.32090 0.32123 0.33054 Beta virt. eigenvalues -- 0.33874 0.34111 0.34344 0.35287 0.35449 Beta virt. eigenvalues -- 0.36449 0.37159 0.37340 0.37852 0.38161 Beta virt. eigenvalues -- 0.38339 0.38978 0.39497 0.39710 0.40096 Beta virt. eigenvalues -- 0.40769 0.40958 0.41205 0.41625 0.42192 Beta virt. eigenvalues -- 0.42845 0.43599 0.43952 0.44334 0.45076 Beta virt. eigenvalues -- 0.45533 0.45814 0.46399 0.46820 0.47242 Beta virt. eigenvalues -- 0.47680 0.48321 0.48734 0.49039 0.50091 Beta virt. eigenvalues -- 0.50509 0.50766 0.52024 0.52285 0.52719 Beta virt. eigenvalues -- 0.53044 0.53659 0.54227 0.54698 0.55069 Beta virt. eigenvalues -- 0.55934 0.56294 0.56843 0.57040 0.57511 Beta virt. eigenvalues -- 0.58185 0.58351 0.58807 0.59520 0.60176 Beta virt. eigenvalues -- 0.61121 0.61963 0.62291 0.62969 0.63834 Beta virt. eigenvalues -- 0.64793 0.65095 0.66019 0.67866 0.68058 Beta virt. eigenvalues -- 0.69719 0.69850 0.70842 0.72242 0.72957 Beta virt. eigenvalues -- 0.73670 0.74584 0.75316 0.76529 0.76776 Beta virt. eigenvalues -- 0.77524 0.77829 0.78349 0.78717 0.80020 Beta virt. eigenvalues -- 0.80705 0.81269 0.81828 0.82589 0.83285 Beta virt. eigenvalues -- 0.84294 0.85031 0.85374 0.86654 0.87368 Beta virt. eigenvalues -- 0.87759 0.88328 0.88761 0.89006 0.89964 Beta virt. eigenvalues -- 0.90392 0.91168 0.91990 0.92564 0.93008 Beta virt. eigenvalues -- 0.93482 0.94504 0.95445 0.95649 0.96224 Beta virt. eigenvalues -- 0.97271 0.97458 0.97843 0.98445 0.99387 Beta virt. eigenvalues -- 0.99662 0.99989 1.01144 1.01594 1.02487 Beta virt. eigenvalues -- 1.03028 1.03313 1.03840 1.04573 1.05159 Beta virt. eigenvalues -- 1.05555 1.06779 1.07449 1.07628 1.08849 Beta virt. eigenvalues -- 1.09563 1.10030 1.11143 1.11413 1.12431 Beta virt. eigenvalues -- 1.12993 1.13191 1.14630 1.14712 1.14954 Beta virt. eigenvalues -- 1.16328 1.17147 1.17556 1.18567 1.18753 Beta virt. eigenvalues -- 1.19847 1.20957 1.21179 1.21521 1.23036 Beta virt. eigenvalues -- 1.23703 1.24475 1.25389 1.26086 1.26423 Beta virt. eigenvalues -- 1.27718 1.28413 1.28971 1.29490 1.30403 Beta virt. eigenvalues -- 1.31584 1.31953 1.33076 1.33694 1.34101 Beta virt. eigenvalues -- 1.35129 1.36055 1.36717 1.38137 1.38931 Beta virt. eigenvalues -- 1.39563 1.40574 1.41166 1.41934 1.42836 Beta virt. eigenvalues -- 1.43638 1.44199 1.44621 1.45820 1.46451 Beta virt. eigenvalues -- 1.47352 1.48687 1.51167 1.51499 1.51528 Beta virt. eigenvalues -- 1.53009 1.53429 1.54537 1.54934 1.55460 Beta virt. eigenvalues -- 1.55582 1.56474 1.56841 1.57571 1.57857 Beta virt. eigenvalues -- 1.58657 1.60094 1.60684 1.61796 1.62305 Beta virt. eigenvalues -- 1.62771 1.63241 1.63594 1.64425 1.65475 Beta virt. eigenvalues -- 1.66078 1.67175 1.68283 1.68668 1.69230 Beta virt. eigenvalues -- 1.70885 1.71729 1.72567 1.72881 1.73322 Beta virt. eigenvalues -- 1.73825 1.74922 1.76062 1.77067 1.77401 Beta virt. eigenvalues -- 1.77898 1.78270 1.79558 1.79898 1.81279 Beta virt. eigenvalues -- 1.82781 1.83495 1.83921 1.84880 1.85652 Beta virt. eigenvalues -- 1.86112 1.86652 1.87753 1.89236 1.89595 Beta virt. eigenvalues -- 1.90087 1.91332 1.92117 1.93513 1.95727 Beta virt. eigenvalues -- 1.96188 1.97608 1.99314 1.99688 2.00642 Beta virt. eigenvalues -- 2.01569 2.03990 2.05257 2.05686 2.07195 Beta virt. eigenvalues -- 2.07841 2.09040 2.10068 2.10829 2.11844 Beta virt. eigenvalues -- 2.12240 2.13131 2.14130 2.15360 2.16243 Beta virt. eigenvalues -- 2.17528 2.19500 2.19966 2.21287 2.21940 Beta virt. eigenvalues -- 2.22374 2.23404 2.25191 2.25615 2.26949 Beta virt. eigenvalues -- 2.28487 2.29440 2.29819 2.33400 2.34258 Beta virt. eigenvalues -- 2.35747 2.36432 2.37638 2.40261 2.41776 Beta virt. eigenvalues -- 2.42655 2.44227 2.45905 2.46253 2.48210 Beta virt. eigenvalues -- 2.49169 2.50766 2.51940 2.52498 2.55815 Beta virt. eigenvalues -- 2.58502 2.58959 2.59546 2.62879 2.63519 Beta virt. eigenvalues -- 2.64828 2.65675 2.68977 2.69808 2.70618 Beta virt. eigenvalues -- 2.72528 2.73583 2.75933 2.76815 2.77892 Beta virt. eigenvalues -- 2.79926 2.82566 2.83455 2.84700 2.86464 Beta virt. eigenvalues -- 2.87011 2.89309 2.92385 2.93128 2.93769 Beta virt. eigenvalues -- 2.95889 2.96466 2.99472 3.01826 3.03263 Beta virt. eigenvalues -- 3.04923 3.07086 3.08292 3.10180 3.12105 Beta virt. eigenvalues -- 3.14855 3.17521 3.18747 3.20319 3.23274 Beta virt. eigenvalues -- 3.23717 3.26057 3.27127 3.27452 3.27880 Beta virt. eigenvalues -- 3.28733 3.30360 3.34012 3.34708 3.36887 Beta virt. eigenvalues -- 3.38507 3.39185 3.41558 3.42703 3.43549 Beta virt. eigenvalues -- 3.45781 3.46006 3.47207 3.49131 3.49606 Beta virt. eigenvalues -- 3.50705 3.51557 3.52094 3.54369 3.54749 Beta virt. eigenvalues -- 3.56758 3.58350 3.58984 3.59768 3.60586 Beta virt. eigenvalues -- 3.60941 3.63498 3.65056 3.65298 3.67010 Beta virt. eigenvalues -- 3.68693 3.70995 3.72918 3.73578 3.74960 Beta virt. eigenvalues -- 3.75864 3.77136 3.77696 3.78006 3.80867 Beta virt. eigenvalues -- 3.81958 3.82830 3.84625 3.85244 3.86461 Beta virt. eigenvalues -- 3.89285 3.90395 3.92112 3.94096 3.94759 Beta virt. eigenvalues -- 3.97436 3.97730 3.98569 3.99785 4.00784 Beta virt. eigenvalues -- 4.01797 4.02630 4.03462 4.04272 4.06023 Beta virt. eigenvalues -- 4.06610 4.08130 4.09755 4.11390 4.12596 Beta virt. eigenvalues -- 4.14693 4.15919 4.17742 4.18291 4.18679 Beta virt. eigenvalues -- 4.19606 4.21338 4.23702 4.25471 4.26174 Beta virt. eigenvalues -- 4.28344 4.30219 4.30779 4.32278 4.34681 Beta virt. eigenvalues -- 4.35148 4.37801 4.39931 4.40789 4.42751 Beta virt. eigenvalues -- 4.44626 4.46540 4.47022 4.48603 4.49242 Beta virt. eigenvalues -- 4.50087 4.53894 4.54777 4.55124 4.57780 Beta virt. eigenvalues -- 4.59351 4.60825 4.61482 4.62272 4.63650 Beta virt. eigenvalues -- 4.64074 4.66141 4.68037 4.68882 4.71408 Beta virt. eigenvalues -- 4.71916 4.74527 4.76633 4.77841 4.80618 Beta virt. eigenvalues -- 4.83057 4.84054 4.86844 4.88958 4.89259 Beta virt. eigenvalues -- 4.91089 4.92550 4.93698 4.94838 4.97129 Beta virt. eigenvalues -- 4.99372 5.00391 5.01104 5.04085 5.05161 Beta virt. eigenvalues -- 5.05871 5.07062 5.08051 5.09050 5.09797 Beta virt. eigenvalues -- 5.11970 5.12829 5.14102 5.17033 5.17925 Beta virt. eigenvalues -- 5.20587 5.22102 5.23403 5.25068 5.27265 Beta virt. eigenvalues -- 5.28723 5.29941 5.30737 5.32384 5.35900 Beta virt. eigenvalues -- 5.37110 5.38932 5.40417 5.42687 5.45715 Beta virt. eigenvalues -- 5.46528 5.49237 5.53322 5.54265 5.56542 Beta virt. eigenvalues -- 5.58052 5.62466 5.62915 5.66922 5.68600 Beta virt. eigenvalues -- 5.70665 5.74814 5.76871 5.80169 5.83218 Beta virt. eigenvalues -- 5.87979 5.89771 5.93655 5.94933 5.98042 Beta virt. eigenvalues -- 5.99680 6.01740 6.05322 6.07545 6.15985 Beta virt. eigenvalues -- 6.19614 6.26699 6.29396 6.30661 6.36769 Beta virt. eigenvalues -- 6.37999 6.43036 6.45565 6.47317 6.51397 Beta virt. eigenvalues -- 6.52514 6.53539 6.54098 6.56617 6.59667 Beta virt. eigenvalues -- 6.60457 6.62308 6.68224 6.68657 6.71997 Beta virt. eigenvalues -- 6.76669 6.78527 6.80115 6.81960 6.84543 Beta virt. eigenvalues -- 6.90376 6.96625 6.99591 7.00067 7.02343 Beta virt. eigenvalues -- 7.03453 7.05997 7.06539 7.08392 7.10013 Beta virt. eigenvalues -- 7.10662 7.15129 7.19029 7.20689 7.22196 Beta virt. eigenvalues -- 7.26048 7.30688 7.37363 7.42202 7.44262 Beta virt. eigenvalues -- 7.47855 7.55401 7.61122 7.68487 7.76680 Beta virt. eigenvalues -- 7.80913 7.89004 8.00134 8.02448 8.23473 Beta virt. eigenvalues -- 8.41271 8.46535 14.49369 15.23002 15.77148 Beta virt. eigenvalues -- 15.85196 17.20858 17.77326 17.87153 18.41905 Beta virt. eigenvalues -- 19.11836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.342225 0.382956 0.402280 0.470453 -0.375744 -0.184978 2 H 0.382956 0.395508 -0.015647 -0.002174 -0.051983 0.003333 3 H 0.402280 -0.015647 0.379340 -0.004429 0.005530 -0.015035 4 H 0.470453 -0.002174 -0.004429 0.387478 -0.043490 -0.035631 5 C -0.375744 -0.051983 0.005530 -0.043490 6.080235 0.221930 6 H -0.184978 0.003333 -0.015035 -0.035631 0.221930 0.782745 7 C 0.092231 -0.030978 0.013900 -0.008795 -0.184410 -0.001619 8 H -0.021983 0.000283 -0.015331 -0.000990 -0.051833 0.031467 9 C -0.027835 -0.008947 0.011921 0.000152 0.171179 -0.082759 10 H -0.004706 -0.000847 -0.000215 0.000988 0.010474 -0.052521 11 H 0.012537 0.000047 0.001889 0.000591 -0.069551 -0.019943 12 C -0.010882 -0.001453 0.000520 -0.000806 -0.030304 0.001537 13 H -0.000459 -0.000089 0.000036 0.000005 0.003085 0.000446 14 H -0.000031 -0.000033 0.000025 -0.000069 -0.002634 -0.000282 15 H -0.000098 -0.000126 0.000044 -0.000048 -0.001366 0.000181 16 O 0.095094 0.011176 -0.003666 0.021434 -0.089198 -0.199921 17 O -0.009132 -0.000710 0.001732 -0.001373 -0.042244 -0.010417 18 H 0.007226 0.003257 -0.000959 0.000538 -0.025125 0.006236 19 O 0.019773 0.014547 -0.008427 0.006846 0.040247 -0.011096 20 O 0.005076 0.004071 0.002270 -0.001389 -0.002564 -0.003156 7 8 9 10 11 12 1 C 0.092231 -0.021983 -0.027835 -0.004706 0.012537 -0.010882 2 H -0.030978 0.000283 -0.008947 -0.000847 0.000047 -0.001453 3 H 0.013900 -0.015331 0.011921 -0.000215 0.001889 0.000520 4 H -0.008795 -0.000990 0.000152 0.000988 0.000591 -0.000806 5 C -0.184410 -0.051833 0.171179 0.010474 -0.069551 -0.030304 6 H -0.001619 0.031467 -0.082759 -0.052521 -0.019943 0.001537 7 C 6.075259 0.116378 0.028129 -0.164577 0.004315 0.006780 8 H 0.116378 0.695087 -0.181322 -0.037758 -0.001429 -0.008580 9 C 0.028129 -0.181322 6.454944 0.351687 0.111951 -0.168152 10 H -0.164577 -0.037758 0.351687 0.740726 -0.093200 -0.110936 11 H 0.004315 -0.001429 0.111951 -0.093200 0.464241 0.001890 12 C 0.006780 -0.008580 -0.168152 -0.110936 0.001890 6.097795 13 H -0.039145 -0.005047 -0.004097 -0.001225 -0.000157 0.348130 14 H 0.007573 0.002357 -0.017457 -0.018263 -0.002094 0.441151 15 H 0.007217 -0.002485 -0.000432 -0.012039 0.003541 0.405721 16 O 0.008633 0.005642 0.066208 0.019824 0.036452 0.006254 17 O 0.057020 -0.007197 -0.234150 -0.003907 0.040179 -0.006761 18 H 0.038827 0.006510 -0.005620 -0.000371 -0.014051 -0.001251 19 O -0.357703 -0.009408 -0.011147 0.001989 0.014534 0.015110 20 O -0.074238 -0.003910 -0.015044 0.011276 0.002856 -0.011431 13 14 15 16 17 18 1 C -0.000459 -0.000031 -0.000098 0.095094 -0.009132 0.007226 2 H -0.000089 -0.000033 -0.000126 0.011176 -0.000710 0.003257 3 H 0.000036 0.000025 0.000044 -0.003666 0.001732 -0.000959 4 H 0.000005 -0.000069 -0.000048 0.021434 -0.001373 0.000538 5 C 0.003085 -0.002634 -0.001366 -0.089198 -0.042244 -0.025125 6 H 0.000446 -0.000282 0.000181 -0.199921 -0.010417 0.006236 7 C -0.039145 0.007573 0.007217 0.008633 0.057020 0.038827 8 H -0.005047 0.002357 -0.002485 0.005642 -0.007197 0.006510 9 C -0.004097 -0.017457 -0.000432 0.066208 -0.234150 -0.005620 10 H -0.001225 -0.018263 -0.012039 0.019824 -0.003907 -0.000371 11 H -0.000157 -0.002094 0.003541 0.036452 0.040179 -0.014051 12 C 0.348130 0.441151 0.405721 0.006254 -0.006761 -0.001251 13 H 0.334581 -0.001264 0.003792 0.000410 -0.003077 -0.002524 14 H -0.001264 0.359103 0.007871 0.001256 0.001083 0.000040 15 H 0.003792 0.007871 0.338695 -0.000377 0.000459 -0.000444 16 O 0.000410 0.001256 -0.000377 8.764778 -0.291414 -0.002268 17 O -0.003077 0.001083 0.000459 -0.291414 9.066273 0.005804 18 H -0.002524 0.000040 -0.000444 -0.002268 0.005804 0.558422 19 O 0.008905 -0.000192 0.000119 -0.007994 0.007998 0.042140 20 O -0.007979 0.004064 -0.002835 0.004583 -0.005527 0.175928 19 20 1 C 0.019773 0.005076 2 H 0.014547 0.004071 3 H -0.008427 0.002270 4 H 0.006846 -0.001389 5 C 0.040247 -0.002564 6 H -0.011096 -0.003156 7 C -0.357703 -0.074238 8 H -0.009408 -0.003910 9 C -0.011147 -0.015044 10 H 0.001989 0.011276 11 H 0.014534 0.002856 12 C 0.015110 -0.011431 13 H 0.008905 -0.007979 14 H -0.000192 0.004064 15 H 0.000119 -0.002835 16 O -0.007994 0.004583 17 O 0.007998 -0.005527 18 H 0.042140 0.175928 19 O 9.062276 -0.254476 20 O -0.254476 8.546798 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017795 0.000750 -0.005389 0.004594 -0.028571 0.002784 2 H 0.000750 0.001931 -0.000767 0.000102 -0.005592 0.000889 3 H -0.005389 -0.000767 0.001800 -0.001438 0.008845 -0.001072 4 H 0.004594 0.000102 -0.001438 0.001604 -0.008106 0.000189 5 C -0.028571 -0.005592 0.008845 -0.008106 0.097853 -0.013812 6 H 0.002784 0.000889 -0.001072 0.000189 -0.013812 0.006441 7 C 0.013936 0.003617 -0.003330 0.002195 -0.029503 0.011574 8 H -0.001026 -0.000339 -0.000291 0.000233 0.001141 -0.000390 9 C -0.015272 -0.002590 0.001866 -0.001130 0.044016 -0.012375 10 H -0.002726 -0.000415 0.000396 -0.000200 0.007375 -0.002567 11 H 0.002663 0.000401 -0.000384 0.000099 -0.012376 0.002007 12 C -0.000025 0.000032 -0.000055 0.000063 0.000228 -0.000461 13 H -0.000220 -0.000067 0.000032 -0.000010 0.000891 -0.000145 14 H 0.000150 0.000036 -0.000008 0.000007 -0.000222 0.000008 15 H 0.000003 -0.000009 -0.000003 0.000002 -0.000205 0.000068 16 O 0.002121 -0.000212 -0.000427 0.002028 -0.011059 -0.003636 17 O 0.006641 0.001270 -0.000533 0.000014 -0.011896 0.010056 18 H 0.000181 0.000010 0.000019 0.000029 0.000453 -0.000044 19 O 0.000735 0.000458 0.000214 -0.000101 -0.005323 -0.000063 20 O -0.001591 -0.000593 0.000349 -0.000184 0.003179 -0.000081 7 8 9 10 11 12 1 C 0.013936 -0.001026 -0.015272 -0.002726 0.002663 -0.000025 2 H 0.003617 -0.000339 -0.002590 -0.000415 0.000401 0.000032 3 H -0.003330 -0.000291 0.001866 0.000396 -0.000384 -0.000055 4 H 0.002195 0.000233 -0.001130 -0.000200 0.000099 0.000063 5 C -0.029503 0.001141 0.044016 0.007375 -0.012376 0.000228 6 H 0.011574 -0.000390 -0.012375 -0.002567 0.002007 -0.000461 7 C 0.027962 0.018631 -0.111625 -0.013551 0.011543 0.005493 8 H 0.018631 0.016433 -0.004306 0.000682 0.000377 -0.000601 9 C -0.111625 -0.004306 0.784410 0.050517 -0.041852 0.002956 10 H -0.013551 0.000682 0.050517 -0.025219 -0.005035 0.008699 11 H 0.011543 0.000377 -0.041852 -0.005035 -0.082495 0.004952 12 C 0.005493 -0.000601 0.002956 0.008699 0.004952 -0.010838 13 H -0.001446 0.000060 0.002691 -0.000395 0.000297 0.000548 14 H 0.001880 -0.000010 -0.003849 -0.002188 0.002836 -0.003211 15 H 0.001866 0.000290 -0.007755 0.001201 0.000046 0.013831 16 O -0.014089 -0.000899 0.039342 0.005699 -0.010601 -0.000216 17 O 0.049196 0.001740 -0.157321 -0.020483 -0.010464 -0.002323 18 H -0.000591 0.000026 0.000150 0.000207 0.000441 0.000067 19 O 0.014134 0.001241 -0.008958 -0.000570 0.001179 -0.000183 20 O -0.006779 0.000244 0.005340 0.000070 0.001070 -0.000121 13 14 15 16 17 18 1 C -0.000220 0.000150 0.000003 0.002121 0.006641 0.000181 2 H -0.000067 0.000036 -0.000009 -0.000212 0.001270 0.000010 3 H 0.000032 -0.000008 -0.000003 -0.000427 -0.000533 0.000019 4 H -0.000010 0.000007 0.000002 0.002028 0.000014 0.000029 5 C 0.000891 -0.000222 -0.000205 -0.011059 -0.011896 0.000453 6 H -0.000145 0.000008 0.000068 -0.003636 0.010056 -0.000044 7 C -0.001446 0.001880 0.001866 -0.014089 0.049196 -0.000591 8 H 0.000060 -0.000010 0.000290 -0.000899 0.001740 0.000026 9 C 0.002691 -0.003849 -0.007755 0.039342 -0.157321 0.000150 10 H -0.000395 -0.002188 0.001201 0.005699 -0.020483 0.000207 11 H 0.000297 0.002836 0.000046 -0.010601 -0.010464 0.000441 12 C 0.000548 -0.003211 0.013831 -0.000216 -0.002323 0.000067 13 H 0.004071 0.001074 0.000325 0.000271 -0.001400 -0.000008 14 H 0.001074 0.004402 -0.000496 -0.000671 0.002339 -0.000059 15 H 0.000325 -0.000496 0.013984 -0.000112 0.000534 0.000027 16 O 0.000271 -0.000671 -0.000112 0.090091 -0.038467 -0.000028 17 O -0.001400 0.002339 0.000534 -0.038467 0.577971 -0.000843 18 H -0.000008 -0.000059 0.000027 -0.000028 -0.000843 0.000118 19 O -0.000307 0.000286 0.000030 -0.002327 0.003141 0.000656 20 O 0.000366 -0.000109 0.000050 0.001780 -0.001911 -0.000268 19 20 1 C 0.000735 -0.001591 2 H 0.000458 -0.000593 3 H 0.000214 0.000349 4 H -0.000101 -0.000184 5 C -0.005323 0.003179 6 H -0.000063 -0.000081 7 C 0.014134 -0.006779 8 H 0.001241 0.000244 9 C -0.008958 0.005340 10 H -0.000570 0.000070 11 H 0.001179 0.001070 12 C -0.000183 -0.000121 13 H -0.000307 0.000366 14 H 0.000286 -0.000109 15 H 0.000030 0.000050 16 O -0.002327 0.001780 17 O 0.003141 -0.001911 18 H 0.000656 -0.000268 19 O -0.000405 -0.005413 20 O -0.005413 0.010709 Mulliken charges and spin densities: 1 2 1 C -1.194003 -0.002466 2 H 0.297808 -0.001086 3 H 0.244221 -0.000177 4 H 0.210706 -0.000007 5 C 0.437766 0.037315 6 H 0.569483 -0.000632 7 C 0.405204 -0.018890 8 H 0.489549 0.033236 9 C -0.439208 0.564253 10 H 0.363601 0.001496 11 H 0.505402 -0.135294 12 C -0.974330 0.018833 13 H 0.365674 0.006627 14 H 0.217795 0.002194 15 H 0.252610 0.023675 16 O -0.446904 0.058587 17 O -0.564641 0.407261 18 H 0.207683 0.000541 19 O -0.574045 -0.001575 20 O -0.374373 0.006107 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.441267 -0.003736 5 C 1.007249 0.036684 7 C 0.894753 0.014347 9 C -0.075606 0.565749 12 C -0.138251 0.051329 16 O -0.446904 0.058587 17 O -0.059238 0.271967 19 O -0.574045 -0.001575 20 O -0.166689 0.006649 APT charges: 1 1 C 0.020575 2 H 0.021280 3 H 0.007877 4 H 0.006224 5 C 0.387152 6 H -0.040061 7 C 0.198494 8 H 0.014642 9 C 0.322593 10 H -0.035040 11 H -0.175437 12 C -0.036648 13 H 0.042759 14 H 0.000263 15 H -0.020461 16 O -0.458564 17 O 0.054180 18 H 0.266815 19 O -0.301137 20 O -0.275507 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055955 5 C 0.347091 7 C 0.213136 9 C 0.287553 12 C -0.014087 16 O -0.458564 17 O -0.121257 19 O -0.301137 20 O -0.008692 Electronic spatial extent (au): = 1179.5932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4103 Y= -0.1364 Z= -3.1005 Tot= 3.1305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4939 YY= -62.5437 ZZ= -52.7921 XY= -3.7619 XZ= 0.5911 YZ= -0.2572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7827 YY= -7.2671 ZZ= 2.4844 XY= -3.7619 XZ= 0.5911 YZ= -0.2572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8811 YYY= -1.2274 ZZZ= 7.0091 XYY= -0.3591 XXY= 0.7028 XXZ= -1.0599 XZZ= 3.6158 YZZ= -0.9719 YYZ= -4.8651 XYZ= -2.7143 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.3899 YYYY= -434.2496 ZZZZ= -255.5076 XXXY= 4.8439 XXXZ= -2.1444 YYYX= -1.4832 YYYZ= -2.1060 ZZZX= 3.8376 ZZZY= 3.8013 XXYY= -201.1384 XXZZ= -184.0418 YYZZ= -113.7108 XXYZ= -0.9614 YYXZ= 1.5700 ZZXY= -1.2118 N-N= 5.278353447472D+02 E-N=-2.222529318058D+03 KE= 4.949783788654D+02 Exact polarizability: 103.866 1.945 80.563 4.393 3.704 78.802 Approx polarizability: 97.461 2.161 91.831 5.134 6.533 93.413 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00155 -1.74374 -0.62221 -0.58165 2 H(1) 0.00004 0.17063 0.06088 0.05692 3 H(1) -0.00017 -0.73928 -0.26379 -0.24660 4 H(1) 0.00003 0.13233 0.04722 0.04414 5 C(13) -0.00145 -1.63505 -0.58343 -0.54539 6 H(1) 0.00061 2.70910 0.96667 0.90366 7 C(13) -0.00697 -7.83990 -2.79747 -2.61511 8 H(1) 0.01762 78.74402 28.09782 26.26618 9 C(13) 0.07869 88.46239 31.56558 29.50788 10 H(1) -0.00449 -20.05235 -7.15518 -6.68874 11 H(1) -0.02014 -90.00249 -32.11512 -30.02160 12 C(13) -0.00362 -4.07427 -1.45380 -1.35903 13 H(1) 0.00370 16.54686 5.90433 5.51944 14 H(1) 0.00165 7.35497 2.62444 2.45335 15 H(1) 0.01823 81.47648 29.07283 27.17763 16 O(17) 0.01637 -9.92484 -3.54143 -3.31057 17 O(17) 0.04323 -26.20671 -9.35121 -8.74162 18 H(1) -0.00005 -0.22721 -0.08107 -0.07579 19 O(17) 0.01160 -7.03049 -2.50865 -2.34512 20 O(17) 0.00057 -0.34705 -0.12384 -0.11576 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001630 0.000238 -0.001868 2 Atom 0.000875 0.001387 -0.002262 3 Atom 0.001697 -0.000241 -0.001455 4 Atom 0.003025 -0.001165 -0.001860 5 Atom 0.015593 0.000082 -0.015674 6 Atom 0.002519 -0.005606 0.003086 7 Atom -0.016268 0.034621 -0.018353 8 Atom -0.003794 0.000692 0.003102 9 Atom -0.256543 0.055862 0.200682 10 Atom -0.037254 0.006898 0.030356 11 Atom 0.028445 -0.006095 -0.022351 12 Atom 0.017480 -0.003739 -0.013741 13 Atom 0.001540 -0.001315 -0.000225 14 Atom 0.012926 -0.006216 -0.006710 15 Atom 0.003073 -0.000487 -0.002586 16 Atom 0.257481 -0.074427 -0.183054 17 Atom 0.555510 0.096305 -0.651815 18 Atom -0.002479 0.002528 -0.000049 19 Atom -0.002418 0.005277 -0.002858 20 Atom -0.018289 0.024304 -0.006015 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002769 -0.000862 0.001918 2 Atom -0.003072 0.000726 0.000049 3 Atom -0.002137 -0.001153 0.001315 4 Atom -0.002308 -0.000940 0.000797 5 Atom 0.019684 0.014279 0.019507 6 Atom 0.000302 -0.006207 0.001460 7 Atom 0.005735 0.004737 0.016448 8 Atom -0.004984 -0.003115 0.004947 9 Atom 0.174984 0.207027 0.455337 10 Atom 0.010086 0.005623 -0.023031 11 Atom 0.113617 0.106599 0.098863 12 Atom 0.024274 0.008827 0.007532 13 Atom 0.007413 -0.007207 -0.005547 14 Atom -0.002738 -0.000570 0.001058 15 Atom 0.006143 0.001254 0.004866 16 Atom 0.292410 0.014570 0.031482 17 Atom 1.241537 0.666085 0.538332 18 Atom 0.000199 0.001877 -0.006822 19 Atom -0.002589 -0.003584 -0.005953 20 Atom -0.000361 0.001464 0.016514 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.423 -0.151 -0.141 -0.2141 -0.6077 0.7647 1 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 0.6544 0.4920 0.5742 Bcc 0.0044 0.585 0.209 0.195 0.7252 -0.6234 -0.2924 Baa -0.0027 -1.448 -0.517 -0.483 -0.4744 -0.3649 0.8011 2 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 0.5589 0.5782 0.5944 Bcc 0.0042 2.265 0.808 0.756 -0.6801 0.7297 -0.0704 Baa -0.0023 -1.234 -0.440 -0.412 -0.0896 -0.5979 0.7965 3 H(1) Bbb -0.0013 -0.705 -0.252 -0.235 0.6175 0.5941 0.5155 Bcc 0.0036 1.939 0.692 0.647 0.7814 -0.5381 -0.3160 Baa -0.0025 -1.325 -0.473 -0.442 0.1995 0.7385 -0.6441 4 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 0.4022 0.5377 0.7410 Bcc 0.0043 2.281 0.814 0.761 0.8936 -0.4069 -0.1897 Baa -0.0289 -3.872 -1.382 -1.292 -0.0272 -0.5459 0.8374 5 C(13) Bbb -0.0099 -1.328 -0.474 -0.443 0.6892 -0.6170 -0.3798 Bcc 0.0388 5.200 1.856 1.735 0.7240 0.5668 0.3931 Baa -0.0062 -3.305 -1.179 -1.102 -0.2562 0.9138 -0.3152 6 H(1) Bbb -0.0029 -1.532 -0.547 -0.511 0.6815 0.4020 0.6115 Bcc 0.0091 4.837 1.726 1.613 -0.6855 0.0581 0.7258 Baa -0.0243 -3.256 -1.162 -1.086 -0.3792 -0.2145 0.9001 7 C(13) Bbb -0.0159 -2.130 -0.760 -0.710 0.9175 -0.2136 0.3357 Bcc 0.0401 5.386 1.922 1.797 0.1202 0.9531 0.2778 Baa -0.0070 -3.744 -1.336 -1.249 0.8368 0.5474 -0.0100 8 H(1) Bbb -0.0024 -1.255 -0.448 -0.418 0.3796 -0.5669 0.7311 Bcc 0.0094 4.998 1.784 1.667 -0.3945 0.6156 0.6822 Baa -0.3364 -45.141 -16.107 -15.057 0.9062 0.0781 -0.4156 9 C(13) Bbb -0.3323 -44.598 -15.914 -14.876 -0.3158 0.7785 -0.5424 Bcc 0.6687 89.739 32.021 29.934 0.2811 0.6227 0.7302 Baa -0.0412 -21.970 -7.839 -7.328 0.9468 -0.2770 -0.1636 10 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 0.3217 0.8056 0.4975 Bcc 0.0445 23.730 8.467 7.915 -0.0060 -0.5237 0.8519 Baa -0.1135 -60.570 -21.613 -20.204 -0.0721 -0.6330 0.7708 11 H(1) Bbb -0.1015 -54.167 -19.328 -18.068 0.7642 -0.5317 -0.3651 Bcc 0.2150 114.737 40.941 38.272 0.6409 0.5627 0.5221 Baa -0.0202 -2.706 -0.966 -0.903 -0.4492 0.8230 -0.3476 12 C(13) Bbb -0.0159 -2.128 -0.759 -0.710 -0.3727 0.1810 0.9101 Bcc 0.0360 4.834 1.725 1.613 0.8120 0.5384 0.2255 Baa -0.0075 -3.997 -1.426 -1.333 0.7024 -0.6915 0.1688 13 H(1) Bbb -0.0061 -3.274 -1.168 -1.092 0.2907 0.4951 0.8188 Bcc 0.0136 7.271 2.595 2.425 0.6498 0.5260 -0.5487 Baa -0.0076 -4.075 -1.454 -1.359 -0.0701 -0.6789 0.7309 14 H(1) Bbb -0.0057 -3.040 -1.085 -1.014 0.1268 0.7207 0.6816 Bcc 0.0133 7.115 2.539 2.373 0.9894 -0.1405 -0.0355 Baa -0.0076 -4.042 -1.442 -1.348 -0.3402 0.7145 -0.6114 15 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 -0.6209 0.3176 0.7167 Bcc 0.0091 4.851 1.731 1.618 0.7062 0.6234 0.3356 Baa -0.2506 18.136 6.471 6.050 -0.4716 0.8339 -0.2867 16 O(17) Bbb -0.1784 12.911 4.607 4.307 -0.1832 0.2254 0.9569 Bcc 0.4291 -31.047 -11.078 -10.356 0.8625 0.5038 0.0464 Baa -0.9510 68.813 24.554 22.953 -0.5930 0.3242 0.7370 17 O(17) Bbb -0.9274 67.103 23.944 22.383 -0.3418 0.7274 -0.5950 Bcc 1.8783 -135.915 -48.498 -45.336 0.7290 0.6048 0.3206 Baa -0.0064 -3.390 -1.210 -1.131 -0.3823 0.5682 0.7287 18 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 0.9188 0.3175 0.2344 Bcc 0.0083 4.420 1.577 1.475 -0.0982 0.7591 -0.6435 Baa -0.0089 0.647 0.231 0.216 0.5581 0.4048 0.7243 19 O(17) Bbb 0.0005 -0.035 -0.013 -0.012 0.8272 -0.2037 -0.5236 Bcc 0.0085 -0.612 -0.218 -0.204 -0.0644 0.8915 -0.4485 Baa -0.0187 1.353 0.483 0.451 0.9645 0.1017 -0.2438 20 O(17) Bbb -0.0129 0.931 0.332 0.311 0.2641 -0.3895 0.8824 Bcc 0.0316 -2.284 -0.815 -0.762 0.0052 0.9154 0.4025 --------------------------------------------------------------------------------- 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 ----1887.4822 -9.3132 -4.8936 0.0006 0.0011 0.0012 Low frequencies --- 12.8733 95.4028 149.6127 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.1288792 17.1540739 17.6909334 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 -- -1887.4821 95.3999 149.6072 Red. masses -- 1.0990 4.4115 1.1292 Frc consts -- 2.3068 0.0237 0.0149 IR Inten -- 811.3593 0.5511 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.06 0.24 0.02 0.02 -0.04 2 1 0.00 0.00 0.00 -0.12 0.05 0.33 0.02 -0.03 -0.08 3 1 0.00 0.00 0.00 -0.01 -0.20 0.32 0.04 0.08 -0.07 4 1 0.00 0.00 0.00 -0.02 -0.08 0.22 0.01 0.03 0.01 5 6 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.11 -0.07 0.00 -0.01 0.03 0.02 7 6 0.00 0.00 0.01 -0.01 0.03 -0.04 0.01 0.00 0.00 8 1 -0.02 0.01 -0.01 0.02 0.11 -0.08 0.01 -0.01 0.00 9 6 -0.02 -0.04 -0.04 -0.02 0.03 0.00 0.01 0.00 -0.02 10 1 0.02 0.08 0.06 -0.11 -0.04 -0.06 0.00 -0.04 -0.05 11 1 0.70 0.52 0.47 0.01 0.12 -0.12 0.02 0.02 -0.05 12 6 0.00 0.01 0.01 0.02 0.06 0.19 0.02 0.01 0.04 13 1 0.00 -0.01 0.00 0.12 0.23 0.27 -0.03 0.51 0.27 14 1 0.00 0.00 0.00 0.01 0.05 0.11 -0.08 -0.09 -0.47 15 1 0.01 0.00 0.00 -0.03 -0.08 0.36 0.21 -0.43 0.40 16 8 0.02 -0.02 0.00 -0.06 0.09 -0.01 -0.01 -0.02 0.01 17 8 -0.05 0.00 -0.01 0.01 0.14 -0.17 0.00 -0.01 0.02 18 1 0.00 0.01 -0.01 0.09 -0.13 -0.13 -0.05 0.00 0.02 19 8 0.00 0.00 0.00 -0.04 -0.06 -0.16 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.11 -0.20 -0.08 -0.05 0.01 -0.01 4 5 6 A A A Frequencies -- 177.0748 195.4378 208.1891 Red. masses -- 2.6118 1.2169 3.4560 Frc consts -- 0.0483 0.0274 0.0883 IR Inten -- 0.6765 2.1831 10.5784 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.13 -0.05 -0.01 -0.03 0.02 -0.03 0.00 0.02 2 1 0.19 0.05 -0.11 -0.28 -0.37 -0.33 0.12 0.24 0.26 3 1 0.19 0.23 -0.10 0.31 0.39 -0.20 -0.21 -0.28 0.17 4 1 0.02 0.25 0.01 -0.07 -0.08 0.56 0.01 0.04 -0.31 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.01 6 1 -0.09 0.01 0.02 0.03 0.01 0.02 -0.04 -0.01 0.00 7 6 0.02 -0.10 0.02 0.00 0.00 -0.02 -0.02 -0.04 -0.02 8 1 0.06 -0.13 0.04 0.01 -0.02 -0.01 0.01 -0.09 0.00 9 6 0.04 -0.07 -0.06 0.00 0.00 -0.04 0.01 0.00 -0.12 10 1 0.07 -0.17 -0.14 -0.02 -0.02 -0.05 0.09 -0.05 -0.16 11 1 0.03 0.00 -0.14 -0.01 -0.01 -0.05 -0.06 -0.05 -0.10 12 6 0.00 0.20 0.08 0.01 0.01 0.02 -0.03 0.17 -0.09 13 1 0.02 0.10 0.03 0.06 -0.01 0.01 -0.06 0.35 0.00 14 1 0.21 0.38 0.27 0.02 0.02 0.08 0.05 0.22 -0.24 15 1 -0.31 0.39 0.03 -0.05 0.03 0.03 -0.08 0.06 0.05 16 8 -0.06 -0.03 0.01 -0.03 -0.02 0.01 -0.06 -0.05 0.01 17 8 -0.02 0.00 -0.06 -0.03 -0.02 0.00 -0.12 -0.09 0.11 18 1 -0.14 -0.05 0.08 0.08 0.08 -0.07 0.25 0.17 -0.17 19 8 0.05 -0.08 0.05 -0.02 0.02 0.00 -0.02 -0.01 0.01 20 8 -0.10 -0.08 0.01 0.08 0.05 0.01 0.27 0.03 0.07 7 8 9 A A A Frequencies -- 220.3321 283.3810 294.6857 Red. masses -- 3.4170 4.3266 3.4064 Frc consts -- 0.0977 0.2047 0.1743 IR Inten -- 0.6183 8.8304 5.7043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.08 0.13 0.13 -0.06 0.13 0.11 0.14 2 1 -0.05 -0.17 -0.26 0.42 0.15 0.00 0.11 0.15 0.17 3 1 0.06 0.26 -0.20 0.06 0.10 -0.05 0.45 0.08 0.19 4 1 -0.05 0.02 0.12 0.05 0.31 -0.26 -0.02 0.32 0.31 5 6 -0.04 0.00 0.03 -0.01 -0.05 0.09 0.00 -0.05 -0.08 6 1 -0.11 -0.02 0.00 -0.08 0.03 0.15 -0.06 -0.17 -0.20 7 6 -0.04 0.00 0.11 -0.03 0.00 0.00 -0.04 -0.06 0.00 8 1 -0.07 0.01 0.10 0.01 -0.01 0.00 -0.09 -0.03 -0.02 9 6 0.00 0.05 0.07 0.02 0.05 -0.08 -0.02 -0.02 0.09 10 1 0.15 0.07 0.10 -0.05 0.01 -0.11 0.02 0.09 0.17 11 1 0.01 0.07 0.10 0.06 0.11 -0.11 -0.01 -0.14 0.17 12 6 -0.07 0.05 -0.21 0.10 -0.12 0.02 -0.06 0.02 0.00 13 1 -0.29 0.15 -0.16 0.28 -0.24 -0.04 -0.16 0.07 0.03 14 1 -0.10 0.01 -0.48 -0.01 -0.21 0.20 -0.03 0.04 -0.09 15 1 0.16 -0.06 -0.21 0.13 -0.08 -0.03 -0.02 -0.01 0.01 16 8 0.03 0.07 -0.01 -0.08 -0.11 0.11 0.16 0.07 -0.16 17 8 0.06 0.10 -0.07 0.10 0.04 -0.08 -0.02 -0.07 0.09 18 1 0.09 -0.22 0.11 0.12 0.05 -0.17 0.18 -0.27 -0.02 19 8 -0.04 -0.06 0.05 -0.32 0.01 -0.03 -0.16 -0.06 -0.03 20 8 0.08 -0.21 0.13 0.07 0.04 0.06 -0.01 0.05 -0.05 10 11 12 A A A Frequencies -- 340.5193 376.4041 424.7140 Red. masses -- 4.0084 4.3453 3.0092 Frc consts -- 0.2738 0.3627 0.3198 IR Inten -- 10.3551 9.6925 22.4953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.07 -0.01 -0.06 -0.10 -0.10 0.03 0.00 2 1 -0.13 -0.10 -0.12 0.13 -0.20 -0.21 -0.14 0.04 0.00 3 1 -0.23 -0.03 -0.11 -0.31 0.09 -0.21 -0.03 0.03 0.01 4 1 0.03 -0.23 -0.11 0.08 -0.18 -0.26 -0.12 0.05 0.06 5 6 0.02 0.05 0.00 0.02 0.00 0.20 -0.11 -0.04 -0.06 6 1 -0.02 -0.05 -0.10 -0.06 -0.02 0.18 -0.18 -0.06 -0.09 7 6 0.05 0.00 0.02 0.05 -0.10 0.06 -0.02 -0.13 0.00 8 1 0.17 -0.08 0.07 0.23 0.05 -0.02 -0.10 -0.08 -0.03 9 6 0.10 0.00 -0.18 0.01 -0.15 0.07 0.15 0.01 0.10 10 1 0.07 -0.10 -0.25 0.06 -0.14 0.08 0.22 0.03 0.11 11 1 -0.01 -0.04 -0.17 -0.02 -0.12 0.04 0.05 0.11 0.08 12 6 0.19 -0.03 0.04 -0.08 0.03 0.00 0.17 0.00 -0.01 13 1 0.41 -0.06 0.02 -0.25 0.09 0.03 0.11 -0.05 -0.04 14 1 0.17 -0.04 0.23 0.06 0.15 -0.10 0.12 -0.04 -0.05 15 1 0.05 0.00 0.09 -0.15 0.06 0.01 0.28 0.00 -0.07 16 8 0.10 0.19 -0.06 0.07 0.15 0.14 -0.08 0.01 -0.05 17 8 -0.14 0.00 0.11 -0.04 0.06 -0.04 0.03 0.14 0.10 18 1 0.06 -0.36 0.20 0.26 -0.18 -0.15 -0.26 0.58 -0.35 19 8 -0.15 0.01 0.02 -0.06 -0.15 -0.06 0.00 -0.12 0.00 20 8 -0.07 -0.10 0.08 0.05 0.17 -0.18 0.00 0.03 -0.05 13 14 15 A A A Frequencies -- 454.4553 467.3316 576.1265 Red. masses -- 1.3987 3.6962 3.6789 Frc consts -- 0.1702 0.4756 0.7195 IR Inten -- 81.4169 4.1124 10.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.01 0.14 -0.10 -0.05 0.21 -0.15 -0.03 2 1 0.06 -0.04 -0.02 0.22 -0.14 -0.09 0.39 -0.23 -0.08 3 1 0.03 0.00 -0.03 0.05 -0.05 -0.10 0.20 -0.06 -0.09 4 1 0.07 -0.04 -0.03 0.16 -0.11 -0.13 0.15 -0.04 -0.10 5 6 0.05 0.00 0.01 0.10 -0.07 -0.01 0.04 -0.15 -0.02 6 1 0.05 -0.01 0.01 0.16 -0.09 -0.03 0.15 -0.24 -0.10 7 6 0.00 0.01 0.01 0.05 0.05 0.01 -0.04 -0.01 -0.01 8 1 0.04 0.03 0.00 -0.12 0.09 -0.02 -0.16 -0.03 -0.01 9 6 -0.05 -0.02 -0.03 0.09 0.09 0.20 -0.07 0.07 -0.06 10 1 -0.07 -0.04 -0.05 0.17 0.36 0.40 -0.16 -0.15 -0.22 11 1 -0.01 -0.02 -0.07 -0.20 -0.17 0.34 0.03 0.32 -0.18 12 6 -0.07 -0.01 0.01 0.09 0.05 0.02 -0.08 -0.02 0.00 13 1 -0.05 0.00 0.01 -0.04 0.03 0.01 0.00 -0.06 -0.02 14 1 -0.05 0.01 0.01 0.07 0.03 -0.07 -0.17 -0.09 0.05 15 1 -0.09 -0.01 0.02 0.21 0.05 -0.04 -0.03 -0.03 -0.02 16 8 0.08 0.05 0.01 -0.12 0.01 -0.03 -0.11 0.04 -0.04 17 8 -0.01 -0.01 0.02 -0.23 -0.07 -0.12 -0.01 0.21 0.18 18 1 -0.42 0.79 -0.35 -0.07 0.13 -0.05 0.13 -0.26 0.13 19 8 -0.03 0.01 -0.02 -0.04 0.04 -0.01 0.06 -0.01 0.02 20 8 -0.01 -0.06 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.02 16 17 18 A A A Frequencies -- 624.0169 775.0249 782.4758 Red. masses -- 3.7338 3.0699 2.0275 Frc consts -- 0.8566 1.0864 0.7314 IR Inten -- 8.1952 3.2005 0.6086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.06 0.02 -0.02 -0.01 0.00 0.00 2 1 0.33 -0.09 -0.03 -0.37 0.12 0.02 -0.02 0.02 0.01 3 1 0.06 0.15 -0.06 -0.05 -0.16 0.08 0.03 -0.01 0.01 4 1 -0.21 0.32 -0.06 0.28 -0.36 0.10 -0.04 0.03 0.02 5 6 -0.15 -0.17 0.14 0.14 0.17 -0.08 0.00 -0.01 -0.01 6 1 -0.16 -0.25 0.06 0.03 0.27 0.01 -0.07 -0.07 -0.08 7 6 -0.14 0.02 0.08 -0.03 -0.03 0.07 0.04 0.09 0.23 8 1 -0.14 0.11 0.03 -0.14 0.03 0.04 -0.03 0.23 0.15 9 6 -0.06 0.21 -0.09 -0.06 0.17 -0.02 0.02 -0.02 0.06 10 1 0.05 0.16 -0.12 -0.01 -0.02 -0.16 -0.12 -0.61 -0.38 11 1 -0.04 -0.02 -0.04 0.02 0.14 -0.08 0.07 0.26 -0.29 12 6 0.08 0.03 -0.01 -0.03 0.04 0.00 0.03 0.00 0.02 13 1 0.40 -0.05 -0.04 0.20 -0.09 -0.05 -0.20 -0.07 -0.03 14 1 -0.19 -0.19 0.15 -0.33 -0.21 0.12 0.07 0.03 -0.12 15 1 0.21 -0.07 0.03 0.20 -0.05 -0.03 0.15 0.10 -0.15 16 8 0.12 0.06 0.03 -0.01 -0.02 0.02 -0.02 -0.05 -0.06 17 8 -0.06 -0.10 -0.07 -0.02 -0.04 -0.03 -0.02 -0.04 0.00 18 1 -0.05 0.07 -0.02 0.06 -0.02 -0.12 0.00 0.02 -0.07 19 8 0.14 -0.05 0.02 -0.01 -0.23 0.07 -0.02 0.04 -0.03 20 8 0.00 0.01 -0.07 -0.01 0.04 -0.01 0.01 0.00 -0.08 19 20 21 A A A Frequencies -- 869.9048 893.4430 935.7172 Red. masses -- 2.1069 1.8566 2.6828 Frc consts -- 0.9394 0.8732 1.3840 IR Inten -- 17.4055 6.6585 8.8140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.05 -0.04 -0.07 -0.07 -0.04 -0.09 2 1 0.09 -0.10 -0.06 -0.20 0.18 0.11 -0.08 0.21 0.14 3 1 -0.22 0.18 -0.07 0.37 -0.33 0.12 0.44 -0.26 0.09 4 1 0.01 0.00 -0.09 -0.01 -0.02 0.18 -0.33 0.31 0.15 5 6 0.01 0.00 0.06 -0.02 -0.01 -0.10 -0.05 -0.10 -0.07 6 1 0.00 -0.16 -0.10 -0.22 0.11 -0.01 -0.14 -0.05 -0.04 7 6 0.13 0.05 0.13 -0.05 0.01 0.13 0.22 0.07 -0.02 8 1 0.34 0.11 0.10 -0.13 -0.03 0.14 0.39 0.20 -0.08 9 6 0.00 0.03 -0.06 0.00 -0.05 -0.03 0.01 0.07 -0.01 10 1 0.26 0.35 0.19 0.29 0.12 0.11 -0.16 0.05 -0.04 11 1 -0.10 -0.04 0.18 -0.10 -0.12 0.16 -0.04 0.04 -0.05 12 6 -0.08 -0.03 -0.04 0.01 -0.03 -0.06 -0.06 0.00 0.03 13 1 0.28 0.11 0.04 0.29 0.14 0.03 -0.13 -0.05 0.01 14 1 -0.08 -0.02 0.21 0.10 0.06 0.14 -0.10 -0.03 -0.02 15 1 -0.36 -0.14 0.23 -0.32 -0.10 0.20 0.02 0.02 -0.04 16 8 -0.08 -0.04 -0.14 0.01 0.01 0.10 0.04 -0.01 0.07 17 8 0.05 -0.01 0.03 0.00 0.04 -0.01 -0.05 0.04 -0.01 18 1 -0.02 0.05 -0.06 0.00 -0.02 -0.03 0.05 -0.02 0.02 19 8 -0.01 -0.04 0.00 -0.01 0.06 0.02 0.00 -0.10 -0.06 20 8 0.00 0.01 -0.02 0.02 -0.02 -0.09 -0.03 0.05 0.11 22 23 24 A A A Frequencies -- 960.5996 1026.6583 1030.8671 Red. masses -- 2.7227 1.7327 2.2997 Frc consts -- 1.4803 1.0760 1.4399 IR Inten -- 6.1532 8.6854 15.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 -0.12 0.03 0.03 0.03 0.03 0.01 2 1 0.14 -0.06 0.00 0.17 -0.04 -0.01 -0.12 0.00 -0.03 3 1 0.06 0.01 -0.02 -0.11 0.23 -0.08 -0.12 0.00 0.01 4 1 0.00 0.04 -0.02 -0.24 0.29 -0.13 0.15 -0.16 0.02 5 6 -0.01 0.05 0.01 0.12 -0.04 -0.08 -0.01 -0.02 0.02 6 1 0.11 0.06 0.03 0.55 -0.07 -0.05 -0.16 -0.01 0.01 7 6 -0.13 0.14 0.01 0.01 0.01 -0.01 -0.02 -0.10 0.03 8 1 -0.27 0.47 -0.17 -0.43 -0.01 -0.01 -0.15 0.03 -0.05 9 6 -0.05 -0.08 0.01 0.05 0.02 0.03 0.08 -0.03 0.04 10 1 -0.02 -0.11 0.00 0.19 -0.18 -0.11 0.50 -0.28 -0.12 11 1 -0.05 0.00 0.05 -0.02 0.04 -0.02 0.04 0.02 -0.03 12 6 0.11 -0.05 -0.07 -0.05 -0.03 -0.03 -0.10 0.05 -0.02 13 1 0.13 0.21 0.05 0.13 0.07 0.02 0.29 -0.07 -0.06 14 1 0.47 0.25 -0.03 -0.01 0.01 0.11 -0.42 -0.22 0.23 15 1 -0.35 0.00 0.11 -0.22 -0.08 0.11 0.08 -0.15 0.10 16 8 -0.02 0.01 -0.02 0.05 -0.04 0.06 0.02 -0.02 0.00 17 8 0.03 -0.01 0.01 -0.05 0.04 -0.01 -0.02 0.01 -0.01 18 1 0.05 0.00 -0.02 0.01 -0.02 -0.03 0.03 -0.02 0.08 19 8 0.04 -0.14 -0.11 -0.02 -0.02 0.04 0.04 0.07 -0.19 20 8 -0.04 0.07 0.15 0.00 -0.01 -0.02 -0.03 0.04 0.12 25 26 27 A A A Frequencies -- 1066.8168 1077.3885 1126.3957 Red. masses -- 2.4473 2.8562 2.6471 Frc consts -- 1.6410 1.9533 1.9788 IR Inten -- 18.9554 6.1668 15.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.02 0.00 0.10 0.00 0.04 -0.07 -0.03 2 1 0.34 -0.03 0.08 -0.31 0.04 -0.09 0.08 0.02 0.06 3 1 0.33 -0.01 -0.04 -0.26 0.02 0.02 0.22 -0.16 0.04 4 1 -0.31 0.34 -0.04 0.19 -0.22 0.00 -0.02 0.01 0.08 5 6 0.03 0.07 -0.05 0.02 -0.16 -0.07 -0.10 0.08 0.11 6 1 0.28 0.06 -0.03 -0.19 -0.20 -0.13 -0.17 0.25 0.26 7 6 -0.03 0.01 0.01 0.06 -0.04 -0.01 -0.01 0.06 -0.15 8 1 0.15 -0.05 0.04 -0.34 -0.03 -0.03 -0.02 0.22 -0.22 9 6 0.01 -0.07 0.01 0.05 0.12 0.00 0.18 0.08 0.07 10 1 0.22 -0.09 0.00 -0.12 -0.02 -0.11 0.34 -0.29 -0.21 11 1 0.16 0.00 0.03 0.20 0.22 -0.03 0.14 0.25 -0.16 12 6 -0.02 0.07 0.01 -0.03 -0.09 0.00 -0.10 -0.08 -0.01 13 1 0.13 -0.13 -0.07 -0.21 0.11 0.09 -0.05 0.09 0.07 14 1 -0.31 -0.17 0.07 0.23 0.13 -0.03 0.01 0.03 0.12 15 1 0.28 -0.05 -0.02 -0.36 0.03 0.05 -0.33 -0.08 0.12 16 8 -0.13 0.16 0.02 -0.10 0.17 0.08 0.01 0.00 -0.06 17 8 0.11 -0.13 0.01 0.09 -0.14 0.01 -0.02 -0.04 -0.01 18 1 0.00 0.01 -0.02 0.00 0.00 0.03 -0.05 0.04 0.02 19 8 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.01 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 28 29 30 A A A Frequencies -- 1159.0302 1189.1180 1194.3322 Red. masses -- 2.2421 2.2866 1.9273 Frc consts -- 1.7746 1.9049 1.6198 IR Inten -- 1.3003 1.8659 12.1818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.05 0.08 -0.14 0.04 0.05 0.01 2 1 -0.15 0.04 -0.02 -0.43 0.41 0.12 -0.17 -0.02 -0.08 3 1 -0.07 -0.04 0.02 0.15 -0.26 0.09 -0.18 0.01 0.02 4 1 0.07 -0.08 0.03 -0.11 0.06 0.28 0.15 -0.14 -0.01 5 6 -0.01 -0.07 0.01 0.16 -0.10 0.18 -0.03 -0.08 -0.04 6 1 -0.08 -0.07 0.00 0.35 -0.15 0.16 -0.05 -0.14 -0.09 7 6 0.10 0.03 -0.10 -0.08 0.01 0.00 -0.01 0.16 -0.04 8 1 0.06 0.16 -0.17 -0.04 0.08 -0.04 -0.17 0.44 -0.19 9 6 -0.13 -0.07 0.15 0.00 -0.04 -0.02 0.05 -0.10 -0.10 10 1 -0.33 -0.30 -0.02 0.12 0.18 0.15 0.27 -0.11 -0.08 11 1 0.03 0.11 -0.07 0.04 0.06 -0.24 -0.12 -0.31 0.37 12 6 0.05 0.10 -0.13 0.00 0.00 0.01 -0.04 0.05 0.07 13 1 0.63 0.11 -0.11 -0.04 -0.04 -0.01 -0.09 -0.19 -0.04 14 1 -0.12 -0.04 0.24 -0.01 -0.01 -0.03 -0.21 -0.11 -0.08 15 1 0.03 -0.18 0.17 0.06 0.01 -0.02 0.27 0.04 -0.09 16 8 -0.01 0.02 0.00 -0.03 0.01 -0.08 -0.01 0.01 0.03 17 8 0.01 -0.01 0.01 0.00 0.01 0.02 0.02 0.02 0.00 18 1 -0.03 0.01 0.05 -0.01 0.00 0.04 -0.01 0.01 -0.01 19 8 -0.03 0.01 0.07 0.01 0.01 0.00 -0.01 -0.04 0.08 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 1221.0823 1246.9588 1329.7158 Red. masses -- 1.1977 1.3321 1.3946 Frc consts -- 1.0522 1.2204 1.4529 IR Inten -- 19.3535 15.0140 4.7655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.03 0.00 -0.04 -0.03 0.00 2 1 -0.01 0.07 0.05 -0.09 0.01 -0.03 0.10 0.03 0.07 3 1 0.08 -0.06 0.01 -0.04 0.00 0.01 0.09 0.08 -0.05 4 1 -0.07 0.05 0.06 0.07 -0.06 -0.02 -0.08 0.06 -0.02 5 6 0.02 0.01 0.06 0.02 -0.03 -0.04 0.09 0.06 0.02 6 1 0.05 0.08 0.13 0.17 -0.21 -0.20 -0.36 -0.27 -0.36 7 6 0.03 -0.05 0.00 -0.13 0.02 -0.02 -0.03 -0.12 0.01 8 1 -0.12 -0.11 0.03 0.84 -0.03 0.03 0.00 0.63 -0.38 9 6 -0.02 0.06 -0.02 0.02 0.04 0.05 0.01 0.02 -0.02 10 1 -0.17 -0.36 -0.32 0.10 -0.23 -0.14 -0.15 0.06 0.01 11 1 -0.19 -0.25 0.74 0.03 0.00 0.17 0.02 -0.05 0.02 12 6 0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 13 1 0.00 0.04 0.02 0.00 0.07 0.03 -0.06 0.00 0.00 14 1 0.04 0.02 -0.01 0.07 0.04 0.04 -0.03 -0.03 0.01 15 1 -0.04 0.03 -0.01 -0.06 -0.01 0.01 -0.06 0.00 0.02 16 8 -0.02 0.01 -0.04 0.00 -0.01 0.03 -0.01 -0.02 0.02 17 8 0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.07 19 8 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 0.04 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1360.8070 1366.6754 1381.6031 Red. masses -- 1.3119 1.6121 1.3416 Frc consts -- 1.4314 1.7740 1.5088 IR Inten -- 12.2939 7.7103 3.7910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.01 0.03 -0.02 -0.01 -0.03 0.01 2 1 -0.06 -0.06 -0.02 0.05 -0.04 -0.07 -0.03 0.05 0.08 3 1 -0.11 0.11 -0.04 0.08 -0.15 0.08 -0.04 0.12 -0.07 4 1 -0.06 0.11 -0.11 0.12 -0.17 0.05 -0.10 0.12 -0.03 5 6 0.06 -0.10 -0.07 -0.12 0.03 -0.01 0.08 0.00 0.02 6 1 -0.12 0.61 0.57 0.62 -0.09 -0.02 -0.48 -0.07 -0.13 7 6 -0.02 -0.05 0.03 0.08 -0.10 0.01 0.03 0.03 -0.06 8 1 0.24 0.33 -0.17 0.00 0.33 -0.22 -0.04 -0.20 0.06 9 6 -0.03 0.01 -0.01 -0.12 0.04 0.00 -0.12 0.02 0.02 10 1 0.10 0.02 0.01 0.47 -0.03 -0.03 0.59 -0.12 -0.06 11 1 0.00 0.02 -0.01 -0.05 0.04 -0.05 -0.04 0.06 -0.03 12 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.02 -0.04 0.04 13 1 -0.03 0.00 0.01 0.00 0.05 0.06 0.19 0.08 0.09 14 1 0.01 -0.01 -0.03 0.12 0.04 -0.13 0.23 0.16 -0.15 15 1 0.00 0.03 -0.02 0.02 0.13 -0.13 0.19 0.12 -0.22 16 8 0.00 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.04 -0.02 0.01 0.06 -0.01 0.00 0.03 19 8 0.00 0.02 0.01 -0.01 0.03 0.01 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1417.9805 1428.5343 1475.7304 Red. masses -- 1.2973 1.3414 1.1016 Frc consts -- 1.5369 1.6129 1.4134 IR Inten -- 7.0079 10.1178 29.8763 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.13 0.08 0.01 -0.01 -0.01 0.01 2 1 -0.13 0.06 0.05 0.45 -0.19 -0.16 -0.08 0.06 0.06 3 1 -0.13 0.07 -0.06 0.49 -0.16 0.20 0.17 0.14 -0.06 4 1 -0.08 0.14 0.01 0.24 -0.46 -0.12 0.07 -0.07 -0.19 5 6 0.00 0.01 0.01 0.06 -0.03 0.01 -0.01 0.00 0.00 6 1 -0.06 -0.05 -0.06 -0.20 0.05 0.05 0.04 0.00 0.01 7 6 0.02 0.02 -0.03 0.00 0.03 -0.02 -0.01 0.01 0.01 8 1 0.00 -0.09 0.03 0.00 -0.07 0.04 0.00 -0.04 0.03 9 6 -0.06 0.01 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 10 1 0.27 -0.07 -0.03 0.11 -0.03 -0.01 -0.04 0.01 0.01 11 1 -0.04 0.04 -0.02 -0.03 0.03 0.00 0.01 0.00 0.01 12 6 0.13 0.04 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 13 1 -0.48 -0.15 -0.10 -0.11 -0.05 -0.03 0.08 -0.05 -0.01 14 1 -0.34 -0.34 -0.03 -0.08 -0.08 -0.03 -0.02 -0.02 -0.12 15 1 -0.48 0.04 0.26 -0.11 0.01 0.06 -0.07 0.04 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.02 -0.01 -0.06 -0.32 0.22 0.83 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.03 40 41 42 A A A Frequencies -- 1483.4055 1496.1946 1500.5259 Red. masses -- 1.0447 1.0504 1.0508 Frc consts -- 1.3545 1.3854 1.3939 IR Inten -- 9.0802 17.9288 2.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.01 0.01 0.03 2 1 0.02 -0.03 -0.03 -0.21 0.34 0.31 -0.29 -0.22 -0.23 3 1 -0.04 -0.05 0.02 0.36 0.47 -0.25 0.16 -0.16 0.12 4 1 -0.02 0.02 0.04 0.18 -0.22 -0.36 -0.04 0.19 -0.34 5 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.01 0.02 6 1 0.00 0.00 0.00 0.09 -0.02 0.03 -0.01 -0.04 -0.03 7 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.01 -0.02 0.01 -0.01 -0.05 -0.01 0.01 9 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.13 0.01 0.03 -0.01 0.00 0.01 0.01 0.01 0.01 11 1 0.04 -0.03 -0.02 -0.01 0.00 0.00 0.04 -0.06 -0.01 12 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.02 -0.03 -0.03 13 1 0.39 0.21 0.13 0.00 0.07 0.03 -0.22 0.46 0.19 14 1 -0.30 -0.27 -0.41 -0.03 -0.03 0.03 -0.12 -0.12 0.42 15 1 -0.33 0.46 -0.31 0.00 0.04 -0.05 0.14 0.11 -0.21 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 0.04 -0.02 -0.09 0.11 -0.08 -0.27 -0.02 0.02 0.04 19 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1502.5185 1590.9336 3029.5121 Red. masses -- 1.0552 1.0592 1.0554 Frc consts -- 1.4036 1.5796 5.7070 IR Inten -- 14.1459 18.2783 11.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 0.23 0.24 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 -0.22 0.14 -0.12 -0.02 0.00 0.00 0.00 0.00 0.01 4 1 0.05 -0.22 0.44 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 6 1 -0.02 0.05 0.03 0.00 -0.01 -0.01 -0.01 -0.06 0.06 7 6 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.03 8 1 0.01 0.00 0.01 0.03 0.00 -0.02 0.01 -0.19 -0.36 9 6 -0.01 -0.01 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 10 1 0.02 0.00 0.01 -0.03 0.06 0.05 0.00 0.00 0.00 11 1 0.04 -0.05 -0.01 -0.67 0.70 0.17 0.00 0.00 0.00 12 6 0.02 -0.02 -0.02 0.00 0.01 0.01 -0.04 -0.03 -0.03 13 1 -0.18 0.37 0.15 -0.01 0.05 0.03 0.00 0.09 -0.23 14 1 -0.11 -0.10 0.34 -0.04 -0.02 0.04 0.19 -0.25 0.00 15 1 0.11 0.09 -0.17 0.05 0.03 -0.05 0.26 0.55 0.54 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.05 0.04 0.14 0.00 0.00 0.02 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3031.3790 3048.0018 3068.2215 Red. masses -- 1.0766 1.0845 1.0359 Frc consts -- 5.8291 5.9360 5.7456 IR Inten -- 9.4430 22.3333 12.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 2 1 0.00 -0.01 0.01 0.01 0.01 -0.02 0.06 0.38 -0.42 3 1 0.00 -0.01 -0.02 0.00 -0.04 -0.07 -0.04 0.30 0.53 4 1 0.00 0.00 0.00 0.06 0.04 0.01 -0.45 -0.29 -0.08 5 6 0.00 -0.01 0.01 0.01 0.06 -0.06 0.00 0.00 0.00 6 1 0.02 0.12 -0.13 -0.10 -0.66 0.70 -0.01 -0.04 0.04 7 6 0.00 -0.03 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.03 0.41 0.77 0.00 0.09 0.17 0.00 0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.04 -0.05 0.00 0.04 -0.05 0.00 0.00 -0.01 11 1 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.26 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3106.2042 3113.9007 3145.6751 Red. masses -- 1.0849 1.0860 1.1016 Frc consts -- 6.1675 6.2044 6.4226 IR Inten -- 13.1619 18.9469 10.5515 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 -0.02 -0.02 -0.09 2 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.35 0.36 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.39 0.67 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.19 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 -0.03 0.03 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 0.06 0.00 0.00 -0.01 0.00 0.01 0.02 9 6 0.00 0.05 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.03 -0.58 0.79 0.00 0.06 -0.08 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.03 -0.06 -0.05 0.00 0.00 0.00 13 1 0.00 0.03 -0.07 0.00 -0.19 0.36 0.00 0.00 0.00 14 1 -0.08 0.11 0.00 -0.51 0.63 -0.03 0.00 0.00 0.00 15 1 0.02 0.04 0.04 0.14 0.27 0.26 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3155.3995 3167.4097 3728.5481 Red. masses -- 1.1039 1.1007 1.0678 Frc consts -- 6.4755 6.5060 8.7461 IR Inten -- 10.3112 4.5019 54.4363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 0.43 -0.48 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.02 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.63 0.39 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.01 -0.08 0.10 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 -0.02 0.05 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.02 -0.36 0.79 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.29 -0.35 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.02 0.07 0.04 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 0.83 0.51 0.23 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 -0.05 -0.03 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 852.796411282.232671530.89571 X 0.99791 -0.06451 -0.00272 Y 0.06448 0.99787 -0.00971 Z 0.00334 0.00951 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10156 0.06755 0.05658 Rotational constants (GHZ): 2.11626 1.40750 1.17888 1 imaginary frequencies ignored. Zero-point vibrational energy 420920.2 (Joules/Mol) 100.60235 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.26 215.25 254.77 281.19 299.54 (Kelvin) 317.01 407.72 423.99 489.93 541.56 611.07 653.86 672.39 828.92 897.82 1115.09 1125.81 1251.60 1285.46 1346.29 1382.09 1477.13 1483.19 1534.91 1550.12 1620.63 1667.58 1710.87 1718.38 1756.86 1794.09 1913.16 1957.90 1966.34 1987.82 2040.16 2055.34 2123.24 2134.29 2152.69 2158.92 2161.79 2289.00 4358.79 4361.47 4385.39 4414.48 4469.13 4480.20 4525.92 4539.91 4557.19 5364.54 Zero-point correction= 0.160320 (Hartree/Particle) Thermal correction to Energy= 0.170153 Thermal correction to Enthalpy= 0.171097 Thermal correction to Gibbs Free Energy= 0.125514 Sum of electronic and zero-point Energies= -497.658129 Sum of electronic and thermal Energies= -497.648296 Sum of electronic and thermal Enthalpies= -497.647352 Sum of electronic and thermal Free Energies= -497.692936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.773 36.835 95.939 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 28.906 Vibrational 104.995 30.874 25.041 Vibration 1 0.603 1.952 3.546 Vibration 2 0.618 1.903 2.677 Vibration 3 0.628 1.871 2.359 Vibration 4 0.636 1.846 2.176 Vibration 5 0.642 1.828 2.060 Vibration 6 0.647 1.810 1.956 Vibration 7 0.682 1.704 1.513 Vibration 8 0.689 1.684 1.447 Vibration 9 0.720 1.595 1.210 Vibration 10 0.747 1.520 1.054 Vibration 11 0.787 1.416 0.876 Vibration 12 0.813 1.351 0.782 Vibration 13 0.825 1.323 0.745 Vibration 14 0.933 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.185241D-57 -57.732262 -132.933446 Total V=0 0.102254D+17 16.009681 36.863653 Vib (Bot) 0.324123D-71 -71.489290 -164.610174 Vib (Bot) 1 0.215311D+01 0.333066 0.766912 Vib (Bot) 2 0.135550D+01 0.132098 0.304167 Vib (Bot) 3 0.113541D+01 0.055151 0.126991 Vib (Bot) 4 0.102201D+01 0.009455 0.021772 Vib (Bot) 5 0.954708D+00 -0.020129 -0.046349 Vib (Bot) 6 0.897628D+00 -0.046904 -0.108000 Vib (Bot) 7 0.677241D+00 -0.169257 -0.389728 Vib (Bot) 8 0.647272D+00 -0.188913 -0.434989 Vib (Bot) 9 0.545121D+00 -0.263507 -0.606748 Vib (Bot) 10 0.481554D+00 -0.317355 -0.730737 Vib (Bot) 11 0.411936D+00 -0.385170 -0.886888 Vib (Bot) 12 0.375979D+00 -0.424836 -0.978221 Vib (Bot) 13 0.361741D+00 -0.441603 -1.016828 Vib (Bot) 14 0.265520D+00 -0.575903 -1.326067 Vib (V=0) 0.178918D+03 2.252653 5.186925 Vib (V=0) 1 0.271040D+01 0.433034 0.997097 Vib (V=0) 2 0.194477D+01 0.288869 0.665145 Vib (V=0) 3 0.174062D+01 0.240705 0.554244 Vib (V=0) 4 0.163776D+01 0.214251 0.493332 Vib (V=0) 5 0.157771D+01 0.198028 0.455977 Vib (V=0) 6 0.152749D+01 0.183978 0.423626 Vib (V=0) 7 0.134182D+01 0.127693 0.294025 Vib (V=0) 8 0.131790D+01 0.119883 0.276040 Vib (V=0) 9 0.123970D+01 0.093317 0.214870 Vib (V=0) 10 0.119419D+01 0.077072 0.177465 Vib (V=0) 11 0.114784D+01 0.059880 0.137878 Vib (V=0) 12 0.112559D+01 0.051379 0.118306 Vib (V=0) 13 0.111714D+01 0.048106 0.110768 Vib (V=0) 14 0.106613D+01 0.027809 0.064033 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.463154D+06 5.665725 13.045815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000426 0.000000376 -0.000000425 2 1 0.000003011 0.000002252 0.000002327 3 1 -0.000000694 -0.000002384 0.000000890 4 1 0.000000535 0.000001344 -0.000002600 5 6 -0.000001682 0.000000052 -0.000001582 6 1 0.000000607 0.000001609 0.000000416 7 6 0.000000488 0.000002944 0.000000735 8 1 -0.000000302 -0.000004209 0.000002128 9 6 0.000010811 0.000011309 0.000007888 10 1 -0.000000887 0.000001220 0.000001302 11 1 -0.000005924 -0.000015722 -0.000015799 12 6 0.000001577 0.000003567 0.000005279 13 1 0.000000982 0.000000325 0.000002814 14 1 -0.000001351 -0.000001405 -0.000001059 15 1 0.000001102 -0.000003108 0.000002344 16 8 0.000010141 -0.000013790 0.000000496 17 8 -0.000019662 0.000009548 -0.000009489 18 1 0.000001001 0.000002723 -0.000002396 19 8 0.000004897 -0.000003052 -0.000006064 20 8 -0.000005077 0.000006400 0.000012794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019662 RMS 0.000006011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087188 RMS 0.000016107 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 --- -0.17760 0.00174 0.00186 0.00641 0.01417 Eigenvalues --- 0.01719 0.02381 0.03134 0.03796 0.04297 Eigenvalues --- 0.04398 0.04478 0.05102 0.05666 0.05741 Eigenvalues --- 0.06035 0.06649 0.07357 0.07736 0.10254 Eigenvalues --- 0.11536 0.12219 0.12592 0.14078 0.14880 Eigenvalues --- 0.15241 0.15471 0.18536 0.18702 0.20646 Eigenvalues --- 0.21601 0.24640 0.25071 0.28682 0.29143 Eigenvalues --- 0.30222 0.30854 0.32172 0.32584 0.33057 Eigenvalues --- 0.34028 0.34119 0.34399 0.34416 0.34598 Eigenvalues --- 0.35083 0.35238 0.36166 0.36991 0.48504 Eigenvalues --- 0.50108 0.56121 0.70857 1.84093 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 D17 1 0.95309 -0.15160 -0.08040 -0.07849 -0.05703 D24 D30 D22 D31 D35 1 0.05626 0.05603 0.05519 0.05430 -0.05286 Angle between quadratic step and forces= 86.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026493 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R2 2.05845 0.00000 0.00000 0.00000 0.00000 2.05845 R3 2.05597 0.00000 0.00000 0.00000 0.00000 2.05597 R4 2.85512 0.00000 0.00000 0.00001 0.00001 2.85512 R5 2.06773 0.00000 0.00000 0.00000 0.00000 2.06773 R6 2.92194 -0.00002 0.00000 -0.00001 -0.00001 2.92193 R7 2.69383 -0.00003 0.00000 0.00000 0.00000 2.69382 R8 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R9 2.84514 0.00000 0.00000 0.00000 0.00000 2.84514 R10 2.67741 0.00000 0.00000 0.00000 0.00000 2.67741 R11 2.05926 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.83443 0.00000 0.00000 -0.00001 -0.00001 2.83442 R13 2.28215 0.00002 0.00000 -0.00016 -0.00016 2.28199 R14 2.05220 0.00000 0.00000 0.00000 0.00000 2.05220 R15 2.05711 0.00000 0.00000 0.00000 0.00000 2.05710 R16 2.06906 0.00000 0.00000 0.00000 0.00000 2.06906 R17 2.62781 0.00001 0.00000 0.00009 0.00009 2.62789 R18 1.83025 0.00000 0.00000 0.00000 0.00000 1.83025 R19 2.69684 0.00001 0.00000 0.00004 0.00004 2.69688 A1 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A2 1.90676 0.00000 0.00000 -0.00001 -0.00001 1.90675 A3 1.93794 0.00000 0.00000 0.00000 0.00000 1.93794 A4 1.89603 0.00000 0.00000 0.00001 0.00001 1.89604 A5 1.91335 0.00000 0.00000 0.00001 0.00001 1.91335 A6 1.92339 0.00000 0.00000 0.00001 0.00001 1.92340 A7 1.94113 -0.00001 0.00000 -0.00001 -0.00001 1.94112 A8 1.98781 0.00003 0.00000 0.00002 0.00002 1.98783 A9 1.87076 0.00003 0.00000 0.00000 0.00000 1.87076 A10 1.89526 0.00000 0.00000 0.00002 0.00002 1.89528 A11 1.89194 0.00001 0.00000 -0.00002 -0.00002 1.89192 A12 1.87354 -0.00006 0.00000 -0.00002 -0.00002 1.87352 A13 1.87394 0.00001 0.00000 0.00002 0.00002 1.87396 A14 1.92139 -0.00004 0.00000 -0.00002 -0.00002 1.92137 A15 1.94838 0.00002 0.00000 -0.00001 -0.00001 1.94837 A16 1.92161 0.00002 0.00000 0.00001 0.00001 1.92162 A17 1.78665 -0.00001 0.00000 -0.00002 -0.00002 1.78664 A18 2.00351 0.00001 0.00000 0.00001 0.00001 2.00351 A19 1.92877 0.00000 0.00000 0.00005 0.00005 1.92882 A20 2.09375 0.00000 0.00000 0.00003 0.00003 2.09378 A21 1.99236 0.00000 0.00000 0.00005 0.00005 1.99241 A22 1.94791 0.00000 0.00000 -0.00001 -0.00001 1.94789 A23 1.93115 0.00000 0.00000 0.00001 0.00001 1.93116 A24 1.91630 0.00000 0.00000 0.00000 0.00000 1.91630 A25 1.90729 0.00000 0.00000 0.00002 0.00002 1.90731 A26 1.87939 0.00000 0.00000 -0.00003 -0.00003 1.87935 A27 1.87983 0.00000 0.00000 0.00002 0.00002 1.87985 A28 1.90059 -0.00009 0.00000 -0.00003 -0.00003 1.90056 A29 1.78176 -0.00002 0.00000 -0.00002 -0.00002 1.78173 A30 1.93468 0.00000 0.00000 0.00001 0.00001 1.93469 A31 1.79849 -0.00001 0.00000 -0.00004 -0.00004 1.79846 D1 3.13426 0.00000 0.00000 -0.00060 -0.00060 3.13366 D2 -1.00051 0.00001 0.00000 -0.00057 -0.00057 -1.00107 D3 1.06905 -0.00002 0.00000 -0.00058 -0.00058 1.06848 D4 -1.06690 0.00000 0.00000 -0.00061 -0.00061 -1.06751 D5 1.08151 0.00001 0.00000 -0.00057 -0.00057 1.08094 D6 -3.13211 -0.00002 0.00000 -0.00058 -0.00058 -3.13269 D7 1.01909 0.00000 0.00000 -0.00059 -0.00059 1.01850 D8 -3.11569 0.00001 0.00000 -0.00056 -0.00056 -3.11624 D9 -1.04612 -0.00002 0.00000 -0.00057 -0.00057 -1.04669 D10 -1.08504 0.00000 0.00000 0.00005 0.00005 -1.08499 D11 3.10631 0.00000 0.00000 0.00003 0.00003 3.10634 D12 0.85990 0.00001 0.00000 0.00004 0.00004 0.85995 D13 1.08818 0.00001 0.00000 0.00007 0.00007 1.08825 D14 -1.00366 0.00000 0.00000 0.00005 0.00005 -1.00361 D15 3.03312 0.00001 0.00000 0.00006 0.00006 3.03318 D16 3.13017 -0.00002 0.00000 0.00005 0.00005 3.13022 D17 1.03833 -0.00002 0.00000 0.00003 0.00003 1.03836 D18 -1.20807 -0.00001 0.00000 0.00004 0.00004 -1.20803 D19 2.96590 0.00001 0.00000 -0.00001 -0.00001 2.96589 D20 0.86903 0.00001 0.00000 0.00001 0.00001 0.86904 D21 -1.17514 0.00004 0.00000 0.00000 0.00000 -1.17513 D22 1.17970 0.00000 0.00000 0.00001 0.00001 1.17972 D23 -2.72896 0.00001 0.00000 0.00019 0.00019 -2.72877 D24 -0.88299 0.00000 0.00000 -0.00001 -0.00001 -0.88300 D25 1.49153 0.00001 0.00000 0.00016 0.00016 1.49169 D26 -2.88752 0.00000 0.00000 0.00000 0.00000 -2.88753 D27 -0.51301 0.00000 0.00000 0.00017 0.00017 -0.51283 D28 1.30798 -0.00002 0.00000 0.00000 0.00000 1.30798 D29 -2.97566 0.00000 0.00000 0.00002 0.00002 -2.97564 D30 -0.89411 0.00002 0.00000 0.00003 0.00003 -0.89409 D31 0.99475 0.00000 0.00000 0.00041 0.00041 0.99516 D32 3.12268 0.00000 0.00000 0.00043 0.00043 3.12311 D33 -1.08784 0.00000 0.00000 0.00046 0.00046 -1.08739 D34 -2.93976 0.00000 0.00000 0.00059 0.00059 -2.93917 D35 -0.81184 0.00000 0.00000 0.00061 0.00061 -0.81123 D36 1.26082 0.00000 0.00000 0.00064 0.00064 1.26146 D37 0.86370 -0.00002 0.00000 -0.00007 -0.00007 0.86364 D38 -1.10111 0.00000 0.00000 0.00012 0.00012 -1.10099 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-9.531053D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5462 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4255 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5056 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4168 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4999 -DE/DX = 0.0 ! ! R13 R(11,17) 1.2077 -DE/DX = 0.0 ! ! R14 R(12,13) 1.086 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3906 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9685 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4271 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0319 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2493 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0355 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6346 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6266 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2023 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2184 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.893 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.1867 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.5904 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4002 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.346 -DE/DX = -0.0001 ! ! A13 A(5,7,8) 107.3688 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.0874 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.6339 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1001 -DE/DX = 0.0 ! ! A17 A(8,7,19) 102.3677 -DE/DX = 0.0 ! ! A18 A(9,7,19) 114.7925 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.5102 -DE/DX = 0.0 ! ! A20 A(7,9,12) 119.9633 -DE/DX = 0.0 ! ! A21 A(10,9,12) 114.154 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.6068 -DE/DX = 0.0 ! ! A23 A(9,12,14) 110.647 -DE/DX = 0.0 ! ! A24 A(9,12,15) 109.7958 -DE/DX = 0.0 ! ! A25 A(13,12,14) 109.2798 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.681 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.7066 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.8959 -DE/DX = -0.0001 ! ! A29 A(11,17,16) 102.0873 -DE/DX = 0.0 ! ! A30 A(7,19,20) 110.8491 -DE/DX = 0.0 ! ! A31 A(18,20,19) 103.0461 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.5801 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -57.325 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 61.2523 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.1288 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.9661 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -179.4566 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.3895 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -178.5156 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -59.9383 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -62.1681 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 177.9783 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 49.2689 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 62.3481 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -57.5056 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 173.7851 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 179.3457 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 59.4921 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -69.2173 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 169.9337 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 49.7919 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -67.3303 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 67.592 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) -156.3581 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -50.5916 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 85.4583 -DE/DX = 0.0 ! ! D26 D(19,7,9,10) -165.4429 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -29.3931 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 74.9415 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -170.4926 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -51.229 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 56.9952 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) 178.9164 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -62.3289 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) -168.4361 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -46.5149 -DE/DX = 0.0 ! ! D36 D(10,9,12,15) 72.2399 -DE/DX = 0.0 ! ! D37 D(5,16,17,11) 49.4866 -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 10:02:17 2017.