Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343989/Gau-194282.inp" -scrdir="/scratch/7343989/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 194287. 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 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts069.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.87337 -1.08266 1.24093 1 1.70492 -0.40289 2.08132 1 1.39101 -2.04179 1.45878 1 2.9509 -1.25481 1.14731 6 1.32911 -0.51561 -0.0606 1 1.52919 -1.1973 -0.89903 6 -0.18673 -0.16028 -0.11587 1 0.13185 0.74722 -1.05286 6 -0.82571 0.56072 1.05858 1 -0.01008 1.05761 1.59547 1 -1.25573 -0.18967 1.73764 6 -1.88293 1.61805 0.69719 1 -2.74134 1.175 0.18699 1 -2.23948 2.11053 1.6092 1 -1.45229 2.38799 0.04706 8 1.94937 0.74631 -0.31532 8 1.22418 1.26243 -1.43878 1 -2.51407 -1.7932 -1.22996 8 -0.82029 -1.27316 -0.63391 8 -2.27046 -1.12558 -0.5624 Add virtual bond connecting atoms C7 and H8 Dist= 2.54D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0955 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5204 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.099 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5579 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.429 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3428 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.519 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2679 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5383 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0925 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4333 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.975 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4594 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8734 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3509 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.7616 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2151 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8255 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7329 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8899 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6274 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.0599 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.9516 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.4368 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.3916 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.0221 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.3483 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.0098 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.5745 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 113.054 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 118.6464 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.7436 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.3193 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.5459 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 115.703 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.3374 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 108.3627 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.2042 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.7771 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.6893 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.6229 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.3731 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.4606 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.8049 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.7737 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.9233 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.8479 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 98.3654 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.5109 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -57.9849 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 57.9334 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.5476 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.9566 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.875 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.29 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.2057 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -62.2874 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 153.0302 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 43.3552 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -93.827 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.4998 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 168.8252 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 31.643 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 33.5337 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -76.1412 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 146.6766 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.7989 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.7364 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -46.4728 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -14.3784 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 105.6394 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -120.5197 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 21.9327 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -93.265 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 142.2793 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -75.3102 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 169.4921 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 45.0364 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 153.8226 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 38.6249 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -85.8308 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 172.2154 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -94.1509 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 34.675 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -12.0767 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.6863 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -177.0843 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.2899 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.0818 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -57.8524 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.942 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.9056 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.3239 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.1183 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.521 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 160.4313 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873365 -1.082659 1.240926 2 1 0 1.704917 -0.402886 2.081319 3 1 0 1.391009 -2.041790 1.458783 4 1 0 2.950898 -1.254813 1.147313 5 6 0 1.329113 -0.515610 -0.060604 6 1 0 1.529189 -1.197303 -0.899033 7 6 0 -0.186732 -0.160275 -0.115868 8 1 0 0.131850 0.747219 -1.052859 9 6 0 -0.825705 0.560718 1.058582 10 1 0 -0.010084 1.057609 1.595472 11 1 0 -1.255726 -0.189668 1.737643 12 6 0 -1.882931 1.618051 0.697192 13 1 0 -2.741335 1.175000 0.186992 14 1 0 -2.239483 2.110530 1.609203 15 1 0 -1.452289 2.387989 0.047064 16 8 0 1.949373 0.746306 -0.315321 17 8 0 1.224180 1.262427 -1.438775 18 1 0 -2.514073 -1.793197 -1.229963 19 8 0 -0.820289 -1.273158 -0.633913 20 8 0 -2.270456 -1.125581 -0.562403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093950 0.000000 3 H 1.095473 1.781038 0.000000 4 H 1.095207 1.774997 1.774711 0.000000 5 C 1.520439 2.177560 2.154436 2.153061 0.000000 6 H 2.170490 3.089414 2.508296 2.492408 1.098954 7 C 2.633568 2.909438 2.917000 3.555047 1.557916 8 H 3.412151 3.690576 3.958838 4.098283 2.003184 9 C 3.165267 2.894576 3.441951 4.191271 2.655993 10 H 2.872948 2.304413 3.404118 3.783590 2.647840 11 H 3.291713 2.988140 3.242426 4.379350 3.165647 12 C 4.658244 4.344266 4.969219 5.641087 3.929884 13 H 5.244355 5.084029 5.389013 6.263204 4.414523 14 H 5.219924 4.700898 5.517686 6.203139 4.734949 15 H 4.952845 4.679223 5.449792 5.819674 4.022273 16 O 2.402664 2.669135 3.351521 2.673355 1.428998 17 O 3.619622 3.923702 4.397900 4.000738 2.252062 18 H 5.085250 5.540526 4.747717 5.983912 4.215413 19 O 3.287413 3.808743 3.140065 4.170726 2.349998 20 O 4.519413 4.828576 4.281467 5.495668 3.685209 6 7 8 9 10 6 H 0.000000 7 C 2.152477 0.000000 8 H 2.399455 1.342755 0.000000 9 C 3.531065 1.519029 2.325914 0.000000 10 H 3.698181 2.107873 2.670233 1.095623 0.000000 11 H 3.965242 2.139887 3.254232 1.099600 1.768484 12 C 4.702841 2.588552 2.807200 1.538273 2.151408 13 H 5.004463 2.898393 3.158389 2.192407 3.075277 14 H 5.606772 3.513718 3.816859 2.168840 2.465573 15 H 4.758007 2.849883 2.532085 2.180526 2.499487 16 O 2.072412 2.329080 1.961467 3.102114 2.754544 17 O 2.536656 2.401007 1.267894 3.306239 3.282074 18 H 4.100314 3.053548 3.672327 3.691740 4.730765 19 O 2.365606 1.381403 2.272445 2.495530 3.325517 20 O 3.815202 2.339469 3.085288 2.749273 3.812089 11 12 13 14 15 11 H 0.000000 12 C 2.178020 0.000000 13 H 2.544380 1.092454 0.000000 14 H 2.505032 1.096097 1.774755 0.000000 15 H 3.088853 1.095867 1.775545 1.771140 0.000000 16 O 3.919613 4.058531 4.736965 4.807433 3.794437 17 O 4.283473 3.787210 4.286732 4.691099 3.261609 18 H 3.600198 3.968486 3.296908 4.834806 4.498944 19 O 2.643451 3.355613 3.218351 4.300584 3.777188 20 O 2.682503 3.043727 2.464953 3.897338 3.658691 16 17 18 19 20 16 O 0.000000 17 O 1.433330 0.000000 18 H 5.216128 4.832699 0.000000 19 O 3.442494 3.355123 1.869390 0.000000 20 O 4.622983 4.322394 0.975037 1.459410 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873365 -1.082659 1.240926 2 1 0 1.704917 -0.402886 2.081319 3 1 0 1.391009 -2.041790 1.458783 4 1 0 2.950898 -1.254812 1.147313 5 6 0 1.329113 -0.515610 -0.060604 6 1 0 1.529189 -1.197303 -0.899033 7 6 0 -0.186732 -0.160275 -0.115868 8 1 0 0.131850 0.747219 -1.052859 9 6 0 -0.825705 0.560718 1.058582 10 1 0 -0.010084 1.057609 1.595472 11 1 0 -1.255726 -0.189668 1.737643 12 6 0 -1.882931 1.618051 0.697192 13 1 0 -2.741335 1.175000 0.186992 14 1 0 -2.239483 2.110530 1.609203 15 1 0 -1.452289 2.387989 0.047064 16 8 0 1.949373 0.746306 -0.315321 17 8 0 1.224180 1.262427 -1.438775 18 1 0 -2.514073 -1.793197 -1.229963 19 8 0 -0.820289 -1.273158 -0.633913 20 8 0 -2.270456 -1.125581 -0.562403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9492863 1.1596666 1.0343261 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 507.1045428989 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 = 507.0927392450 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.90D-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) = -497.807668522 A.U. after 20 cycles NFock= 20 Conv=0.99D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7501 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 0.78313845D+02 **** Warning!!: The largest beta MO coefficient is 0.77107669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-01 1.06D-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= 1.57D-02 2.57D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.18D-04 4.16D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-05 4.83D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-07 5.37D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-09 4.54D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.53D-11 3.97D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-13 3.79D-08. 25 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.51D-14 7.99D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.81D-15 4.18D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 5.43D-09. 5 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.81D-15 3.31D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 4.24D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.68D-15 3.33D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.98D-15 3.97D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.66D-15 4.01D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 515 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 -- -19.36489 -19.34433 -19.30943 -19.29711 -10.37926 Alpha occ. eigenvalues -- -10.36268 -10.30730 -10.29504 -10.28190 -1.26548 Alpha occ. eigenvalues -- -1.21888 -1.06773 -0.97833 -0.89861 -0.85269 Alpha occ. eigenvalues -- -0.79214 -0.73755 -0.66844 -0.65289 -0.63532 Alpha occ. eigenvalues -- -0.59134 -0.57246 -0.55432 -0.53994 -0.52672 Alpha occ. eigenvalues -- -0.50906 -0.49729 -0.48807 -0.47006 -0.46541 Alpha occ. eigenvalues -- -0.45528 -0.43528 -0.43163 -0.41853 -0.39982 Alpha occ. eigenvalues -- -0.33390 -0.30442 Alpha virt. eigenvalues -- 0.02279 0.03309 0.03513 0.04503 0.04752 Alpha virt. eigenvalues -- 0.05405 0.05775 0.06284 0.06378 0.07334 Alpha virt. eigenvalues -- 0.08031 0.08368 0.09967 0.10370 0.10681 Alpha virt. eigenvalues -- 0.11645 0.11665 0.12208 0.12423 0.13057 Alpha virt. eigenvalues -- 0.13343 0.13948 0.14193 0.14777 0.14842 Alpha virt. eigenvalues -- 0.15284 0.15658 0.16445 0.16686 0.17580 Alpha virt. eigenvalues -- 0.18275 0.18897 0.19225 0.19836 0.20571 Alpha virt. eigenvalues -- 0.20620 0.21105 0.22232 0.22342 0.23182 Alpha virt. eigenvalues -- 0.23393 0.24258 0.24824 0.25298 0.25600 Alpha virt. eigenvalues -- 0.25910 0.25995 0.27143 0.27449 0.28062 Alpha virt. eigenvalues -- 0.28650 0.29100 0.29457 0.30365 0.30534 Alpha virt. eigenvalues -- 0.31215 0.31511 0.31836 0.33013 0.33434 Alpha virt. eigenvalues -- 0.33446 0.34399 0.34879 0.35221 0.35737 Alpha virt. eigenvalues -- 0.36582 0.36804 0.37205 0.37534 0.37837 Alpha virt. eigenvalues -- 0.38330 0.39030 0.39337 0.40074 0.40409 Alpha virt. eigenvalues -- 0.40589 0.41299 0.41656 0.41767 0.42200 Alpha virt. eigenvalues -- 0.42495 0.43123 0.43597 0.44321 0.45117 Alpha virt. eigenvalues -- 0.45548 0.45987 0.46123 0.46826 0.47156 Alpha virt. eigenvalues -- 0.47504 0.48468 0.49259 0.49540 0.50085 Alpha virt. eigenvalues -- 0.50750 0.50776 0.51862 0.52593 0.53026 Alpha virt. eigenvalues -- 0.53457 0.53897 0.54907 0.55261 0.55681 Alpha virt. eigenvalues -- 0.56190 0.56540 0.57030 0.57565 0.57892 Alpha virt. eigenvalues -- 0.59187 0.60008 0.60216 0.61471 0.62471 Alpha virt. eigenvalues -- 0.62522 0.63016 0.63660 0.64358 0.66232 Alpha virt. eigenvalues -- 0.66733 0.67210 0.68722 0.69292 0.70059 Alpha virt. eigenvalues -- 0.70366 0.71514 0.71987 0.72891 0.73385 Alpha virt. eigenvalues -- 0.73537 0.74610 0.75421 0.76490 0.76719 Alpha virt. eigenvalues -- 0.77351 0.77841 0.78418 0.78812 0.79427 Alpha virt. eigenvalues -- 0.79820 0.80581 0.81014 0.81931 0.82720 Alpha virt. eigenvalues -- 0.83473 0.83668 0.84877 0.85350 0.85790 Alpha virt. eigenvalues -- 0.86648 0.87155 0.88101 0.88997 0.89208 Alpha virt. eigenvalues -- 0.89333 0.89854 0.90756 0.91505 0.91726 Alpha virt. eigenvalues -- 0.92633 0.92971 0.93805 0.94195 0.95534 Alpha virt. eigenvalues -- 0.95844 0.96298 0.96620 0.97174 0.97566 Alpha virt. eigenvalues -- 0.99272 0.99868 1.00068 1.01435 1.02122 Alpha virt. eigenvalues -- 1.02322 1.02991 1.03481 1.04315 1.04664 Alpha virt. eigenvalues -- 1.05136 1.05609 1.06547 1.07249 1.08622 Alpha virt. eigenvalues -- 1.09870 1.10501 1.10587 1.11881 1.12430 Alpha virt. eigenvalues -- 1.12739 1.13202 1.14290 1.14790 1.14865 Alpha virt. eigenvalues -- 1.15383 1.16211 1.16369 1.17839 1.18216 Alpha virt. eigenvalues -- 1.18995 1.19975 1.20840 1.21426 1.21874 Alpha virt. eigenvalues -- 1.22829 1.24031 1.24553 1.25219 1.26288 Alpha virt. eigenvalues -- 1.27053 1.27889 1.28369 1.28894 1.29610 Alpha virt. eigenvalues -- 1.30842 1.31331 1.32976 1.34144 1.34641 Alpha virt. eigenvalues -- 1.35083 1.36768 1.37055 1.37722 1.38509 Alpha virt. eigenvalues -- 1.39001 1.40462 1.40669 1.41064 1.42244 Alpha virt. eigenvalues -- 1.42762 1.43902 1.44919 1.46350 1.47026 Alpha virt. eigenvalues -- 1.48187 1.48759 1.49011 1.49505 1.50877 Alpha virt. eigenvalues -- 1.51171 1.51957 1.52706 1.53669 1.54675 Alpha virt. eigenvalues -- 1.55421 1.56052 1.56639 1.58182 1.58446 Alpha virt. eigenvalues -- 1.58787 1.59512 1.60090 1.60369 1.61233 Alpha virt. eigenvalues -- 1.61623 1.62065 1.62214 1.63463 1.64404 Alpha virt. eigenvalues -- 1.64986 1.66026 1.66419 1.66993 1.68035 Alpha virt. eigenvalues -- 1.69194 1.69696 1.70150 1.71715 1.72462 Alpha virt. eigenvalues -- 1.73489 1.75373 1.75678 1.76109 1.77047 Alpha virt. eigenvalues -- 1.77562 1.77861 1.78413 1.79196 1.81219 Alpha virt. eigenvalues -- 1.82088 1.82863 1.83776 1.85125 1.85640 Alpha virt. eigenvalues -- 1.86149 1.86531 1.87263 1.87654 1.88810 Alpha virt. eigenvalues -- 1.90497 1.91593 1.92025 1.92959 1.93387 Alpha virt. eigenvalues -- 1.95650 1.95839 1.96399 1.98885 1.99679 Alpha virt. eigenvalues -- 2.00353 2.02031 2.03649 2.04446 2.04790 Alpha virt. eigenvalues -- 2.06748 2.08316 2.09773 2.10619 2.11095 Alpha virt. eigenvalues -- 2.11269 2.11685 2.12827 2.13612 2.15780 Alpha virt. eigenvalues -- 2.16746 2.18084 2.19403 2.19823 2.20533 Alpha virt. eigenvalues -- 2.21560 2.22912 2.24421 2.24988 2.27303 Alpha virt. eigenvalues -- 2.28599 2.29297 2.30068 2.30619 2.31855 Alpha virt. eigenvalues -- 2.32962 2.33896 2.35384 2.36028 2.36318 Alpha virt. eigenvalues -- 2.37812 2.38892 2.40548 2.40783 2.42628 Alpha virt. eigenvalues -- 2.44471 2.46574 2.48083 2.48797 2.50973 Alpha virt. eigenvalues -- 2.52979 2.54358 2.54783 2.55660 2.58740 Alpha virt. eigenvalues -- 2.60039 2.61041 2.63040 2.63749 2.65052 Alpha virt. eigenvalues -- 2.66092 2.70404 2.73092 2.74965 2.75875 Alpha virt. eigenvalues -- 2.76687 2.78299 2.80494 2.82242 2.83867 Alpha virt. eigenvalues -- 2.85371 2.85923 2.87117 2.90216 2.93493 Alpha virt. eigenvalues -- 2.94566 2.95180 2.96621 2.98187 2.99965 Alpha virt. eigenvalues -- 3.02631 3.03523 3.05251 3.09693 3.12816 Alpha virt. eigenvalues -- 3.14103 3.16406 3.17503 3.19522 3.21402 Alpha virt. eigenvalues -- 3.23662 3.24863 3.26558 3.27491 3.28575 Alpha virt. eigenvalues -- 3.29644 3.30754 3.31263 3.33151 3.34674 Alpha virt. eigenvalues -- 3.35782 3.37830 3.39450 3.40075 3.41715 Alpha virt. eigenvalues -- 3.43165 3.44549 3.45717 3.46248 3.47264 Alpha virt. eigenvalues -- 3.49366 3.50298 3.51193 3.52316 3.52873 Alpha virt. eigenvalues -- 3.53784 3.56117 3.56848 3.59299 3.60405 Alpha virt. eigenvalues -- 3.61294 3.63720 3.64404 3.66790 3.67362 Alpha virt. eigenvalues -- 3.68136 3.69678 3.70792 3.71602 3.73771 Alpha virt. eigenvalues -- 3.74975 3.76883 3.77887 3.78957 3.80265 Alpha virt. eigenvalues -- 3.80598 3.82075 3.82716 3.85031 3.85841 Alpha virt. eigenvalues -- 3.88478 3.88810 3.89464 3.91601 3.92093 Alpha virt. eigenvalues -- 3.93235 3.95191 3.95347 3.97894 4.00300 Alpha virt. eigenvalues -- 4.01417 4.02073 4.02604 4.03846 4.04656 Alpha virt. eigenvalues -- 4.05866 4.06206 4.07640 4.08626 4.09704 Alpha virt. eigenvalues -- 4.10697 4.12732 4.15653 4.15918 4.17272 Alpha virt. eigenvalues -- 4.18967 4.20334 4.21395 4.23337 4.26021 Alpha virt. eigenvalues -- 4.27277 4.28865 4.29769 4.30555 4.34316 Alpha virt. eigenvalues -- 4.34416 4.35679 4.36567 4.38325 4.39922 Alpha virt. eigenvalues -- 4.41736 4.43344 4.43865 4.46323 4.47713 Alpha virt. eigenvalues -- 4.48499 4.50305 4.51871 4.54698 4.56776 Alpha virt. eigenvalues -- 4.57308 4.59724 4.60667 4.61611 4.63131 Alpha virt. eigenvalues -- 4.63996 4.65338 4.65609 4.66399 4.67878 Alpha virt. eigenvalues -- 4.71186 4.74533 4.75195 4.76259 4.78127 Alpha virt. eigenvalues -- 4.78809 4.80604 4.81784 4.83204 4.84981 Alpha virt. eigenvalues -- 4.87716 4.88974 4.89983 4.91743 4.93208 Alpha virt. eigenvalues -- 4.95849 4.97888 4.98649 4.98972 5.02380 Alpha virt. eigenvalues -- 5.03672 5.04555 5.06654 5.07676 5.08747 Alpha virt. eigenvalues -- 5.12104 5.13153 5.14751 5.16037 5.17565 Alpha virt. eigenvalues -- 5.19408 5.19951 5.22128 5.23581 5.23926 Alpha virt. eigenvalues -- 5.25381 5.28116 5.31151 5.34202 5.36329 Alpha virt. eigenvalues -- 5.38221 5.40709 5.42395 5.43397 5.44979 Alpha virt. eigenvalues -- 5.46997 5.50230 5.51804 5.53972 5.58408 Alpha virt. eigenvalues -- 5.59247 5.60753 5.63868 5.68530 5.70133 Alpha virt. eigenvalues -- 5.72377 5.79296 5.82288 5.84691 5.88527 Alpha virt. eigenvalues -- 5.91503 5.92834 5.94480 5.95461 5.98085 Alpha virt. eigenvalues -- 6.00355 6.02165 6.04621 6.06405 6.13661 Alpha virt. eigenvalues -- 6.16430 6.19063 6.21400 6.26587 6.27884 Alpha virt. eigenvalues -- 6.32695 6.43093 6.43891 6.47581 6.49550 Alpha virt. eigenvalues -- 6.50698 6.52142 6.54739 6.56035 6.59019 Alpha virt. eigenvalues -- 6.62334 6.62856 6.64804 6.66168 6.69459 Alpha virt. eigenvalues -- 6.71350 6.73286 6.76651 6.78202 6.80175 Alpha virt. eigenvalues -- 6.84261 6.87764 6.89939 6.90213 6.92820 Alpha virt. eigenvalues -- 6.95781 6.97725 6.98709 7.03161 7.05098 Alpha virt. eigenvalues -- 7.06328 7.08771 7.10665 7.14497 7.15875 Alpha virt. eigenvalues -- 7.22804 7.24087 7.29593 7.33649 7.41205 Alpha virt. eigenvalues -- 7.46561 7.48827 7.52750 7.63047 7.70233 Alpha virt. eigenvalues -- 7.86269 7.95046 7.96938 8.11044 8.34530 Alpha virt. eigenvalues -- 8.39156 13.93985 14.81595 14.85772 15.41077 Alpha virt. eigenvalues -- 17.06886 17.34626 17.77726 18.41915 18.88110 Beta occ. eigenvalues -- -19.36106 -19.34410 -19.30889 -19.28634 -10.37262 Beta occ. eigenvalues -- -10.36271 -10.30716 -10.29491 -10.28163 -1.25968 Beta occ. eigenvalues -- -1.20829 -1.06204 -0.96022 -0.89187 -0.84843 Beta occ. eigenvalues -- -0.78351 -0.73480 -0.66196 -0.64543 -0.62452 Beta occ. eigenvalues -- -0.57888 -0.56429 -0.54729 -0.53262 -0.52182 Beta occ. eigenvalues -- -0.50014 -0.49302 -0.48578 -0.46490 -0.45898 Beta occ. eigenvalues -- -0.44630 -0.42947 -0.42021 -0.40843 -0.37650 Beta occ. eigenvalues -- -0.32000 Beta virt. eigenvalues -- -0.04722 0.02388 0.03409 0.03604 0.04579 Beta virt. eigenvalues -- 0.04909 0.05467 0.05882 0.06427 0.06548 Beta virt. eigenvalues -- 0.07401 0.08100 0.08451 0.10157 0.10460 Beta virt. eigenvalues -- 0.10829 0.11731 0.11813 0.12318 0.12604 Beta virt. eigenvalues -- 0.13200 0.13506 0.14029 0.14280 0.14904 Beta virt. eigenvalues -- 0.14964 0.15376 0.15750 0.16574 0.16844 Beta virt. eigenvalues -- 0.17659 0.18354 0.19200 0.19372 0.19915 Beta virt. eigenvalues -- 0.20667 0.20930 0.21479 0.22326 0.22635 Beta virt. eigenvalues -- 0.23306 0.23639 0.24525 0.25053 0.25468 Beta virt. eigenvalues -- 0.25884 0.26067 0.26122 0.27226 0.27540 Beta virt. eigenvalues -- 0.28184 0.28832 0.29184 0.29567 0.30632 Beta virt. eigenvalues -- 0.30700 0.31508 0.31698 0.32026 0.33163 Beta virt. eigenvalues -- 0.33493 0.33701 0.34516 0.35060 0.35440 Beta virt. eigenvalues -- 0.35893 0.36771 0.37024 0.37281 0.37757 Beta virt. eigenvalues -- 0.37956 0.38603 0.39166 0.39471 0.40178 Beta virt. eigenvalues -- 0.40497 0.40766 0.41350 0.41758 0.41949 Beta virt. eigenvalues -- 0.42377 0.42638 0.43174 0.43685 0.44379 Beta virt. eigenvalues -- 0.45193 0.45639 0.46026 0.46383 0.46926 Beta virt. eigenvalues -- 0.47200 0.47603 0.48598 0.49344 0.49655 Beta virt. eigenvalues -- 0.50266 0.50838 0.51207 0.52037 0.52711 Beta virt. eigenvalues -- 0.53117 0.53577 0.53948 0.55027 0.55339 Beta virt. eigenvalues -- 0.55757 0.56324 0.56649 0.57161 0.57646 Beta virt. eigenvalues -- 0.58029 0.59345 0.60107 0.60275 0.61637 Beta virt. eigenvalues -- 0.62570 0.62598 0.63083 0.63730 0.64445 Beta virt. eigenvalues -- 0.66315 0.66895 0.67455 0.68901 0.69418 Beta virt. eigenvalues -- 0.70124 0.70428 0.71600 0.72055 0.72970 Beta virt. eigenvalues -- 0.73438 0.73607 0.74704 0.75521 0.76564 Beta virt. eigenvalues -- 0.76785 0.77402 0.77871 0.78538 0.78869 Beta virt. eigenvalues -- 0.79548 0.79893 0.80651 0.81101 0.82008 Beta virt. eigenvalues -- 0.82782 0.83685 0.83783 0.84938 0.85394 Beta virt. eigenvalues -- 0.85904 0.86738 0.87223 0.88153 0.89030 Beta virt. eigenvalues -- 0.89311 0.89525 0.89909 0.90862 0.91657 Beta virt. eigenvalues -- 0.91810 0.92674 0.93073 0.93883 0.94352 Beta virt. eigenvalues -- 0.95748 0.95911 0.96352 0.96680 0.97314 Beta virt. eigenvalues -- 0.97631 0.99342 1.00034 1.00109 1.01518 Beta virt. eigenvalues -- 1.02174 1.02404 1.03055 1.03747 1.04378 Beta virt. eigenvalues -- 1.04825 1.05200 1.05668 1.06655 1.07305 Beta virt. eigenvalues -- 1.08761 1.10041 1.10617 1.10722 1.11921 Beta virt. eigenvalues -- 1.12481 1.12758 1.13378 1.14355 1.14894 Beta virt. eigenvalues -- 1.14914 1.15506 1.16355 1.16444 1.17893 Beta virt. eigenvalues -- 1.18362 1.19036 1.20048 1.20907 1.21528 Beta virt. eigenvalues -- 1.22038 1.22881 1.24072 1.24621 1.25367 Beta virt. eigenvalues -- 1.26387 1.27113 1.27998 1.28450 1.28964 Beta virt. eigenvalues -- 1.29766 1.30910 1.31405 1.33060 1.34239 Beta virt. eigenvalues -- 1.34785 1.35156 1.36895 1.37101 1.37833 Beta virt. eigenvalues -- 1.38745 1.39059 1.40617 1.40726 1.41160 Beta virt. eigenvalues -- 1.42418 1.42824 1.43965 1.45044 1.46417 Beta virt. eigenvalues -- 1.47153 1.48304 1.48844 1.49096 1.49587 Beta virt. eigenvalues -- 1.51042 1.51272 1.52141 1.52773 1.53748 Beta virt. eigenvalues -- 1.54769 1.55516 1.56231 1.56676 1.58322 Beta virt. eigenvalues -- 1.58618 1.58937 1.59670 1.60186 1.60568 Beta virt. eigenvalues -- 1.61338 1.61708 1.62140 1.62384 1.63660 Beta virt. eigenvalues -- 1.64556 1.65099 1.66165 1.66516 1.67090 Beta virt. eigenvalues -- 1.68128 1.69297 1.69778 1.70283 1.71895 Beta virt. eigenvalues -- 1.72639 1.73619 1.75482 1.76020 1.76208 Beta virt. eigenvalues -- 1.77183 1.77647 1.78034 1.78576 1.79354 Beta virt. eigenvalues -- 1.81344 1.82149 1.83086 1.83815 1.85379 Beta virt. eigenvalues -- 1.85815 1.86261 1.86976 1.87390 1.87858 Beta virt. eigenvalues -- 1.88950 1.90616 1.91799 1.92183 1.93135 Beta virt. eigenvalues -- 1.93632 1.95805 1.95991 1.96490 1.99173 Beta virt. eigenvalues -- 2.00061 2.00523 2.02255 2.03860 2.04513 Beta virt. eigenvalues -- 2.04925 2.06902 2.08524 2.09973 2.10718 Beta virt. eigenvalues -- 2.11240 2.11395 2.11882 2.13011 2.13658 Beta virt. eigenvalues -- 2.15923 2.16908 2.18332 2.19580 2.20000 Beta virt. eigenvalues -- 2.20685 2.21819 2.23191 2.24606 2.25181 Beta virt. eigenvalues -- 2.27610 2.28779 2.29456 2.30302 2.30849 Beta virt. eigenvalues -- 2.32076 2.33232 2.34155 2.35652 2.36219 Beta virt. eigenvalues -- 2.36565 2.38105 2.39138 2.40726 2.41054 Beta virt. eigenvalues -- 2.42979 2.44631 2.46849 2.48343 2.49034 Beta virt. eigenvalues -- 2.51172 2.53360 2.54678 2.55069 2.55916 Beta virt. eigenvalues -- 2.58964 2.60481 2.61326 2.63215 2.63983 Beta virt. eigenvalues -- 2.65325 2.66428 2.70768 2.73377 2.75172 Beta virt. eigenvalues -- 2.76190 2.76864 2.78596 2.80738 2.82451 Beta virt. eigenvalues -- 2.84083 2.85588 2.86154 2.87350 2.90460 Beta virt. eigenvalues -- 2.93707 2.94829 2.95508 2.96892 2.98908 Beta virt. eigenvalues -- 3.00252 3.02925 3.04075 3.05475 3.10089 Beta virt. eigenvalues -- 3.13071 3.14391 3.16771 3.17841 3.19853 Beta virt. eigenvalues -- 3.21664 3.23934 3.25040 3.26888 3.27625 Beta virt. eigenvalues -- 3.28933 3.29950 3.31142 3.31473 3.33416 Beta virt. eigenvalues -- 3.34762 3.36131 3.38122 3.39773 3.40281 Beta virt. eigenvalues -- 3.42068 3.43490 3.44724 3.45930 3.46511 Beta virt. eigenvalues -- 3.47468 3.49539 3.50468 3.51368 3.52568 Beta virt. eigenvalues -- 3.53185 3.54200 3.56491 3.57139 3.59594 Beta virt. eigenvalues -- 3.60873 3.61551 3.63912 3.64681 3.66901 Beta virt. eigenvalues -- 3.67631 3.68451 3.69934 3.71108 3.71893 Beta virt. eigenvalues -- 3.73877 3.75076 3.77066 3.78028 3.79272 Beta virt. eigenvalues -- 3.80707 3.80830 3.82410 3.82995 3.85216 Beta virt. eigenvalues -- 3.86078 3.88675 3.89358 3.89917 3.91791 Beta virt. eigenvalues -- 3.92423 3.93696 3.95378 3.95633 3.98111 Beta virt. eigenvalues -- 4.00638 4.01736 4.02312 4.02912 4.04264 Beta virt. eigenvalues -- 4.04917 4.06183 4.06371 4.07896 4.08843 Beta virt. eigenvalues -- 4.10069 4.10929 4.12942 4.15938 4.16242 Beta virt. eigenvalues -- 4.17500 4.19335 4.20780 4.21708 4.23736 Beta virt. eigenvalues -- 4.26221 4.27625 4.29087 4.30321 4.30806 Beta virt. eigenvalues -- 4.34548 4.34760 4.35804 4.37152 4.38496 Beta virt. eigenvalues -- 4.40094 4.42195 4.43538 4.44221 4.46699 Beta virt. eigenvalues -- 4.48077 4.48836 4.50455 4.52209 4.54978 Beta virt. eigenvalues -- 4.56931 4.57471 4.59809 4.60760 4.61787 Beta virt. eigenvalues -- 4.63274 4.64269 4.65541 4.65879 4.66565 Beta virt. eigenvalues -- 4.68070 4.71395 4.74956 4.75496 4.76420 Beta virt. eigenvalues -- 4.78445 4.79098 4.80768 4.81928 4.83282 Beta virt. eigenvalues -- 4.85218 4.87944 4.89293 4.90174 4.91893 Beta virt. eigenvalues -- 4.93455 4.95958 4.98087 4.98757 4.99064 Beta virt. eigenvalues -- 5.02492 5.03823 5.04718 5.06770 5.07749 Beta virt. eigenvalues -- 5.09074 5.12275 5.13361 5.14838 5.16156 Beta virt. eigenvalues -- 5.17689 5.19554 5.20095 5.22274 5.23663 Beta virt. eigenvalues -- 5.24090 5.25602 5.28236 5.31282 5.34400 Beta virt. eigenvalues -- 5.36520 5.38373 5.40813 5.42582 5.43556 Beta virt. eigenvalues -- 5.45323 5.47104 5.50490 5.52072 5.54049 Beta virt. eigenvalues -- 5.58741 5.59490 5.61113 5.64192 5.68789 Beta virt. eigenvalues -- 5.70281 5.72695 5.79573 5.82525 5.85453 Beta virt. eigenvalues -- 5.88808 5.91670 5.92939 5.94634 5.95664 Beta virt. eigenvalues -- 5.98173 6.00549 6.02334 6.04745 6.06784 Beta virt. eigenvalues -- 6.14228 6.16979 6.19541 6.22087 6.27073 Beta virt. eigenvalues -- 6.28330 6.32964 6.43363 6.43989 6.47696 Beta virt. eigenvalues -- 6.50459 6.50852 6.52271 6.54986 6.56463 Beta virt. eigenvalues -- 6.59843 6.63246 6.63454 6.65545 6.67471 Beta virt. eigenvalues -- 6.70099 6.72284 6.73624 6.77148 6.78608 Beta virt. eigenvalues -- 6.81081 6.84688 6.88641 6.90379 6.90663 Beta virt. eigenvalues -- 6.93281 6.96762 6.98108 6.99796 7.03646 Beta virt. eigenvalues -- 7.06423 7.06952 7.09935 7.11740 7.15158 Beta virt. eigenvalues -- 7.17472 7.23335 7.25245 7.31177 7.34352 Beta virt. eigenvalues -- 7.41830 7.47679 7.49725 7.53822 7.64286 Beta virt. eigenvalues -- 7.70935 7.87318 7.96805 7.97312 8.11206 Beta virt. eigenvalues -- 8.34801 8.39590 13.95307 14.81865 14.86003 Beta virt. eigenvalues -- 15.41377 17.07024 17.34726 17.78064 18.42011 Beta virt. eigenvalues -- 18.88587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.037400 0.372616 0.367412 0.473371 -0.170287 -0.100561 2 H 0.372616 0.439888 -0.030298 -0.023425 -0.005076 0.006624 3 H 0.367412 -0.030298 0.353075 0.013473 0.026762 -0.014905 4 H 0.473371 -0.023425 0.013473 0.449554 -0.091132 -0.024070 5 C -0.170287 -0.005076 0.026762 -0.091132 5.912105 0.389016 6 H -0.100561 0.006624 -0.014905 -0.024070 0.389016 0.526091 7 C -0.012744 -0.049415 0.003322 0.013915 -0.329775 -0.093350 8 H 0.004091 -0.001060 0.000985 0.005224 -0.154000 -0.057541 9 C -0.010894 -0.005394 0.001510 0.005746 -0.062078 0.029000 10 H -0.021206 -0.003429 0.000237 -0.002579 0.051158 0.009216 11 H -0.008170 -0.008517 -0.003033 0.002075 -0.071914 -0.000835 12 C 0.001671 0.001076 0.000762 -0.000010 -0.014244 -0.001035 13 H -0.000521 -0.000319 -0.000370 0.000008 0.004831 0.000982 14 H 0.001301 0.001240 0.000084 -0.000076 0.002600 -0.000193 15 H 0.002449 0.000157 0.000301 0.000107 0.005328 0.000438 16 O 0.048466 0.017936 -0.007152 0.008725 -0.096339 -0.060355 17 O -0.006697 -0.000425 -0.000040 0.002682 0.005682 0.004403 18 H -0.000616 -0.000249 -0.000427 0.000174 -0.005759 -0.001860 19 O 0.030533 -0.000639 0.011040 -0.000402 0.131985 -0.004794 20 O 0.000921 0.000324 -0.000690 -0.000139 0.002911 -0.002041 7 8 9 10 11 12 1 C -0.012744 0.004091 -0.010894 -0.021206 -0.008170 0.001671 2 H -0.049415 -0.001060 -0.005394 -0.003429 -0.008517 0.001076 3 H 0.003322 0.000985 0.001510 0.000237 -0.003033 0.000762 4 H 0.013915 0.005224 0.005746 -0.002579 0.002075 -0.000010 5 C -0.329775 -0.154000 -0.062078 0.051158 -0.071914 -0.014244 6 H -0.093350 -0.057541 0.029000 0.009216 -0.000835 -0.001035 7 C 6.617015 0.289649 -0.085925 -0.163124 0.024868 0.000393 8 H 0.289649 0.695522 -0.127196 -0.062314 0.006992 -0.013810 9 C -0.085925 -0.127196 5.683009 0.395865 0.464567 -0.049357 10 H -0.163124 -0.062314 0.395865 0.534088 -0.065572 -0.034266 11 H 0.024868 0.006992 0.464567 -0.065572 0.530188 -0.061946 12 C 0.000393 -0.013810 -0.049357 -0.034266 -0.061946 5.979285 13 H -0.044903 -0.021808 0.023772 0.010626 -0.005434 0.378729 14 H 0.020002 0.007816 -0.050831 -0.014511 -0.009210 0.452156 15 H -0.012388 -0.030977 0.020965 0.006607 -0.009147 0.374558 16 O -0.024212 -0.044067 0.031574 0.006514 0.003366 0.011981 17 O -0.177709 0.037736 0.030188 0.000169 -0.001524 -0.007149 18 H 0.002977 0.003263 0.014089 -0.000892 0.004506 -0.002132 19 O -0.607056 0.011587 0.052335 0.019526 -0.019571 0.020256 20 O -0.061308 0.034084 -0.078943 0.003813 -0.019926 0.001999 13 14 15 16 17 18 1 C -0.000521 0.001301 0.002449 0.048466 -0.006697 -0.000616 2 H -0.000319 0.001240 0.000157 0.017936 -0.000425 -0.000249 3 H -0.000370 0.000084 0.000301 -0.007152 -0.000040 -0.000427 4 H 0.000008 -0.000076 0.000107 0.008725 0.002682 0.000174 5 C 0.004831 0.002600 0.005328 -0.096339 0.005682 -0.005759 6 H 0.000982 -0.000193 0.000438 -0.060355 0.004403 -0.001860 7 C -0.044903 0.020002 -0.012388 -0.024212 -0.177709 0.002977 8 H -0.021808 0.007816 -0.030977 -0.044067 0.037736 0.003263 9 C 0.023772 -0.050831 0.020965 0.031574 0.030188 0.014089 10 H 0.010626 -0.014511 0.006607 0.006514 0.000169 -0.000892 11 H -0.005434 -0.009210 -0.009147 0.003366 -0.001524 0.004506 12 C 0.378729 0.452156 0.374558 0.011981 -0.007149 -0.002132 13 H 0.350874 -0.009536 0.010393 0.000886 -0.000315 -0.000107 14 H -0.009536 0.374880 -0.000861 -0.000405 0.002295 0.000065 15 H 0.010393 -0.000861 0.370299 0.005121 0.011118 -0.001025 16 O 0.000886 -0.000405 0.005121 8.739700 -0.158876 -0.000272 17 O -0.000315 0.002295 0.011118 -0.158876 8.767735 0.000561 18 H -0.000107 0.000065 -0.001025 -0.000272 0.000561 0.717427 19 O -0.002211 -0.000045 0.000839 0.017509 0.007520 0.036462 20 O -0.004665 -0.000594 -0.001150 -0.001418 0.007006 0.103124 19 20 1 C 0.030533 0.000921 2 H -0.000639 0.000324 3 H 0.011040 -0.000690 4 H -0.000402 -0.000139 5 C 0.131985 0.002911 6 H -0.004794 -0.002041 7 C -0.607056 -0.061308 8 H 0.011587 0.034084 9 C 0.052335 -0.078943 10 H 0.019526 0.003813 11 H -0.019571 -0.019926 12 C 0.020256 0.001999 13 H -0.002211 -0.004665 14 H -0.000045 -0.000594 15 H 0.000839 -0.001150 16 O 0.017509 -0.001418 17 O 0.007520 0.007006 18 H 0.036462 0.103124 19 O 9.065107 -0.132495 20 O -0.132495 8.350684 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014716 -0.001843 -0.007337 0.006270 -0.002658 0.002442 2 H -0.001843 0.000331 -0.001899 0.000493 0.002536 0.002063 3 H -0.007337 -0.001899 0.005030 -0.000627 0.002666 -0.002381 4 H 0.006270 0.000493 -0.000627 0.000066 -0.001673 -0.000838 5 C -0.002658 0.002536 0.002666 -0.001673 0.014735 -0.001325 6 H 0.002442 0.002063 -0.002381 -0.000838 -0.001325 0.016661 7 C -0.009217 -0.005058 0.005099 -0.000654 -0.066994 -0.037325 8 H -0.000246 -0.000363 -0.000455 -0.000189 0.008087 -0.005956 9 C -0.002037 0.000236 0.000251 -0.000146 0.008682 -0.000036 10 H 0.001937 0.000912 -0.000590 0.000014 0.003598 0.000778 11 H -0.002065 -0.000846 0.000949 -0.000145 -0.000035 -0.000345 12 C -0.000238 -0.000143 0.000142 -0.000055 -0.002356 -0.000341 13 H 0.000234 0.000107 -0.000037 0.000004 0.000984 0.000027 14 H 0.000053 0.000022 -0.000069 0.000004 -0.000167 0.000073 15 H -0.000367 -0.000121 0.000066 -0.000002 0.000211 -0.000180 16 O 0.002152 0.000682 -0.000602 -0.000042 -0.000074 0.000104 17 O 0.005251 0.001678 -0.001195 -0.000223 0.017951 0.015024 18 H -0.000146 -0.000046 0.000080 -0.000011 -0.000309 -0.000110 19 O 0.001512 0.000636 -0.000405 -0.000005 0.004190 0.007070 20 O 0.001398 0.000399 -0.000710 0.000023 0.004772 0.001623 7 8 9 10 11 12 1 C -0.009217 -0.000246 -0.002037 0.001937 -0.002065 -0.000238 2 H -0.005058 -0.000363 0.000236 0.000912 -0.000846 -0.000143 3 H 0.005099 -0.000455 0.000251 -0.000590 0.000949 0.000142 4 H -0.000654 -0.000189 -0.000146 0.000014 -0.000145 -0.000055 5 C -0.066994 0.008087 0.008682 0.003598 -0.000035 -0.002356 6 H -0.037325 -0.005956 -0.000036 0.000778 -0.000345 -0.000341 7 C 1.026642 0.003535 -0.054334 -0.028384 0.007692 0.028944 8 H 0.003535 -0.072530 0.005611 0.005333 -0.002316 0.000861 9 C -0.054334 0.005611 0.007816 0.000006 0.007143 -0.011264 10 H -0.028384 0.005333 0.000006 0.009314 -0.002823 -0.004951 11 H 0.007692 -0.002316 0.007143 -0.002823 0.011985 0.001801 12 C 0.028944 0.000861 -0.011264 -0.004951 0.001801 0.023085 13 H -0.005927 0.001143 0.002610 0.001582 -0.001940 -0.004959 14 H -0.001357 -0.000227 -0.000401 -0.000947 0.000278 0.002416 15 H -0.001710 -0.000073 0.002323 0.000470 0.000084 -0.000480 16 O 0.001691 0.003493 -0.002953 -0.001963 0.000248 0.000519 17 O -0.158739 -0.050067 0.013414 0.005269 -0.000949 -0.005203 18 H 0.005874 -0.000615 -0.000326 -0.000030 0.000119 0.000257 19 O -0.129077 0.006876 0.010225 0.001850 -0.001149 -0.002171 20 O -0.018594 0.001893 -0.003762 0.001204 -0.002623 -0.001597 13 14 15 16 17 18 1 C 0.000234 0.000053 -0.000367 0.002152 0.005251 -0.000146 2 H 0.000107 0.000022 -0.000121 0.000682 0.001678 -0.000046 3 H -0.000037 -0.000069 0.000066 -0.000602 -0.001195 0.000080 4 H 0.000004 0.000004 -0.000002 -0.000042 -0.000223 -0.000011 5 C 0.000984 -0.000167 0.000211 -0.000074 0.017951 -0.000309 6 H 0.000027 0.000073 -0.000180 0.000104 0.015024 -0.000110 7 C -0.005927 -0.001357 -0.001710 0.001691 -0.158739 0.005874 8 H 0.001143 -0.000227 -0.000073 0.003493 -0.050067 -0.000615 9 C 0.002610 -0.000401 0.002323 -0.002953 0.013414 -0.000326 10 H 0.001582 -0.000947 0.000470 -0.001963 0.005269 -0.000030 11 H -0.001940 0.000278 0.000084 0.000248 -0.000949 0.000119 12 C -0.004959 0.002416 -0.000480 0.000519 -0.005203 0.000257 13 H -0.000007 0.000699 -0.000122 -0.000124 0.001014 -0.000186 14 H 0.000699 -0.002239 0.000242 0.000042 0.000182 -0.000043 15 H -0.000122 0.000242 -0.000821 -0.000361 0.000740 0.000065 16 O -0.000124 0.000042 -0.000361 0.023744 -0.020895 0.000034 17 O 0.001014 0.000182 0.000740 -0.020895 0.565972 -0.000422 18 H -0.000186 -0.000043 0.000065 0.000034 -0.000422 0.000895 19 O 0.000786 0.000097 0.000252 -0.000173 0.016727 -0.000685 20 O 0.000693 0.000190 -0.000160 -0.000233 0.002472 -0.003598 19 20 1 C 0.001512 0.001398 2 H 0.000636 0.000399 3 H -0.000405 -0.000710 4 H -0.000005 0.000023 5 C 0.004190 0.004772 6 H 0.007070 0.001623 7 C -0.129077 -0.018594 8 H 0.006876 0.001893 9 C 0.010225 -0.003762 10 H 0.001850 0.001204 11 H -0.001149 -0.002623 12 C -0.002171 -0.001597 13 H 0.000786 0.000693 14 H 0.000097 0.000190 15 H 0.000252 -0.000160 16 O -0.000173 -0.000233 17 O 0.016727 0.002472 18 H -0.000685 -0.003598 19 O 0.200605 -0.006690 20 O -0.006690 0.022715 Mulliken charges and spin densities: 1 2 1 C -1.008535 0.009811 2 H 0.288387 -0.000224 3 H 0.277954 -0.002023 4 H 0.166779 0.002264 5 C 0.468225 -0.007180 6 H 0.395770 -0.002972 7 C 0.689767 0.562108 8 H 0.415824 -0.096205 9 C -0.282003 -0.016945 10 H 0.330073 -0.007421 11 H 0.248239 0.015064 12 C -1.038917 0.024267 13 H 0.309089 -0.003419 14 H 0.223822 -0.001152 15 H 0.246867 0.000056 16 O -0.498685 0.005290 17 O -0.524362 0.407999 18 H 0.130691 0.000797 19 O -0.637486 0.110470 20 O -0.201497 -0.000586 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.275415 0.009827 5 C 0.863995 -0.010152 7 C 0.689767 0.562108 9 C 0.296309 -0.009301 12 C -0.259139 0.019752 16 O -0.498685 0.005290 17 O -0.108539 0.311794 19 O -0.637486 0.110470 20 O -0.070807 0.000211 APT charges: 1 1 C -2.265738 2 H 0.506295 3 H 0.538593 4 H 0.822141 5 C 0.110692 6 H 0.771128 7 C -0.018495 8 H 0.446956 9 C -0.547478 10 H 0.508348 11 H 0.659291 12 C -2.304237 13 H 0.599075 14 H 0.881884 15 H 0.458853 16 O -0.323925 17 O -0.515908 18 H 0.780268 19 O -0.318527 20 O -0.789214 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.398710 5 C 0.881820 7 C -0.018495 9 C 0.620161 12 C -0.364425 16 O -0.323925 17 O -0.068952 19 O -0.318527 20 O -0.008946 Electronic spatial extent (au): = 1323.3567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4269 Y= -2.9252 Z= 1.4441 Tot= 4.0659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4062 YY= -54.3498 ZZ= -54.1842 XY= -2.3693 XZ= 5.8997 YZ= 4.7492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0928 YY= -0.0364 ZZ= 0.1292 XY= -2.3693 XZ= 5.8997 YZ= 4.7492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5986 YYY= -14.3663 ZZZ= -6.4795 XYY= -12.4985 XXY= -21.2923 XXZ= -7.4786 XZZ= -9.6732 YZZ= -7.9122 YYZ= -5.0526 XYZ= -5.4693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.0476 YYYY= -447.7231 ZZZZ= -332.6219 XXXY= 38.9430 XXXZ= 37.9605 YYYX= 38.8806 YYYZ= 16.5124 ZZZX= 14.8811 ZZZY= 14.7437 XXYY= -199.8629 XXZZ= -187.0885 YYZZ= -123.1437 XXYZ= 27.4533 YYXZ= 20.6416 ZZXY= 14.5615 N-N= 5.070927392450D+02 E-N=-2.180882080123D+03 KE= 4.946196790943D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.826 9.063 94.840 -0.841 -5.471 90.244 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00424 4.76191 1.69917 1.58840 2 H(1) -0.00021 -0.91796 -0.32755 -0.30620 3 H(1) 0.00006 0.27205 0.09708 0.09075 4 H(1) 0.00145 6.47885 2.31181 2.16111 5 C(13) -0.01616 -18.16736 -6.48257 -6.05998 6 H(1) -0.00039 -1.73264 -0.61825 -0.57795 7 C(13) 0.05546 62.35270 22.24899 20.79862 8 H(1) -0.01351 -60.37505 -21.54332 -20.13895 9 C(13) 0.00605 6.80342 2.42763 2.26938 10 H(1) 0.00027 1.19808 0.42750 0.39964 11 H(1) 0.00984 43.96429 15.68755 14.66491 12 C(13) 0.01511 16.98463 6.06054 5.66546 13 H(1) -0.00022 -0.97394 -0.34753 -0.32487 14 H(1) -0.00022 -0.99457 -0.35489 -0.33175 15 H(1) -0.00023 -1.04103 -0.37147 -0.34725 16 O(17) 0.03898 -23.63100 -8.43213 -7.88245 17 O(17) 0.04090 -24.79154 -8.84624 -8.26957 18 H(1) 0.00002 0.10224 0.03648 0.03410 19 O(17) 0.02113 -12.81002 -4.57093 -4.27296 20 O(17) 0.01172 -7.10234 -2.53429 -2.36908 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000563 -0.005963 0.005400 2 Atom -0.000231 -0.003464 0.003695 3 Atom -0.001005 0.001252 -0.000247 4 Atom 0.002202 -0.001547 -0.000654 5 Atom 0.033493 -0.013564 -0.019930 6 Atom 0.003321 0.003364 -0.006685 7 Atom -0.307313 0.052693 0.254621 8 Atom 0.015210 0.000282 -0.015492 9 Atom -0.014040 -0.019550 0.033590 10 Atom -0.006154 -0.002008 0.008162 11 Atom -0.003174 -0.001937 0.005111 12 Atom 0.005287 0.003817 -0.009104 13 Atom 0.005899 -0.002463 -0.003437 14 Atom -0.000083 0.000144 -0.000061 15 Atom -0.000693 0.004595 -0.003901 16 Atom 0.074444 -0.012590 -0.061853 17 Atom 1.301335 -0.758183 -0.543152 18 Atom 0.004433 -0.001127 -0.003307 19 Atom -0.326767 -0.014388 0.341155 20 Atom -0.032080 0.011127 0.020953 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005271 0.012081 -0.007091 2 Atom -0.000749 0.004183 -0.001023 3 Atom -0.002601 0.002585 -0.004553 4 Atom -0.002046 0.001709 -0.001751 5 Atom 0.019842 0.003046 -0.007811 6 Atom -0.006962 -0.004368 0.001008 7 Atom -0.054709 0.066148 -0.466729 8 Atom 0.091891 -0.076895 -0.090547 9 Atom -0.007709 -0.020615 0.009368 10 Atom 0.002487 -0.000678 0.007548 11 Atom 0.002092 -0.007059 0.000365 12 Atom -0.015989 -0.002418 0.001886 13 Atom -0.003616 -0.001192 0.000772 14 Atom -0.002813 -0.002702 0.002422 15 Atom -0.005422 -0.002381 0.001229 16 Atom -0.075816 -0.123160 0.070596 17 Atom 0.595393 -0.889853 -0.252802 18 Atom 0.004599 0.004998 0.002085 19 Atom 0.066987 -0.101434 -0.507838 20 Atom -0.041255 0.067859 -0.040308 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0096 -1.295 -0.462 -0.432 -0.4775 0.5825 0.6578 1 C(13) Bbb -0.0088 -1.186 -0.423 -0.396 0.6490 0.7385 -0.1829 Bcc 0.0185 2.481 0.885 0.828 0.5923 -0.3396 0.7307 Baa -0.0036 -1.939 -0.692 -0.647 0.1607 0.9859 0.0459 2 H(1) Bbb -0.0029 -1.537 -0.548 -0.513 0.8307 -0.1100 -0.5457 Bcc 0.0065 3.475 1.240 1.159 0.5330 -0.1258 0.8367 Baa -0.0042 -2.220 -0.792 -0.740 -0.1652 0.5872 0.7924 3 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.8908 0.4337 -0.1357 Bcc 0.0068 3.642 1.299 1.215 -0.4233 0.6834 -0.5947 Baa -0.0030 -1.602 -0.572 -0.534 0.1645 0.8444 0.5098 4 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 -0.5777 -0.3364 0.7437 Bcc 0.0042 2.237 0.798 0.746 0.7995 -0.4168 0.4325 Baa -0.0288 -3.860 -1.377 -1.288 -0.2506 0.6808 0.6883 5 C(13) Bbb -0.0120 -1.607 -0.574 -0.536 0.2339 -0.6473 0.7255 Bcc 0.0407 5.467 1.951 1.824 0.9394 0.3428 0.0030 Baa -0.0086 -4.583 -1.635 -1.529 0.4270 0.1739 0.8874 6 H(1) Bbb -0.0025 -1.356 -0.484 -0.452 0.5552 0.7242 -0.4091 Bcc 0.0111 5.939 2.119 1.981 0.7137 -0.6673 -0.2127 Baa -0.3240 -43.476 -15.513 -14.502 0.1156 0.7795 0.6156 7 C(13) Bbb -0.3150 -42.267 -15.082 -14.099 0.9892 -0.0340 -0.1427 Bcc 0.6390 85.743 30.595 28.601 0.0903 -0.6254 0.7750 Baa -0.0993 -52.986 -18.907 -17.674 -0.1477 0.7365 0.6601 8 H(1) Bbb -0.0744 -39.708 -14.169 -13.245 0.7841 -0.3196 0.5320 Bcc 0.1737 92.694 33.076 30.919 0.6028 0.5962 -0.5303 Baa -0.0256 -3.432 -1.225 -1.145 0.7078 0.6930 0.1369 9 C(13) Bbb -0.0178 -2.388 -0.852 -0.797 -0.6114 0.6981 -0.3725 Bcc 0.0434 5.820 2.077 1.941 -0.3537 0.1800 0.9179 Baa -0.0086 -4.595 -1.640 -1.533 0.7171 -0.6243 0.3099 10 H(1) Bbb -0.0036 -1.912 -0.682 -0.638 0.6963 0.6215 -0.3592 Bcc 0.0122 6.507 2.322 2.171 0.0316 0.4733 0.8803 Baa -0.0079 -4.209 -1.502 -1.404 0.8290 -0.3195 0.4591 11 H(1) Bbb -0.0013 -0.700 -0.250 -0.233 0.2449 0.9453 0.2155 Bcc 0.0092 4.909 1.752 1.638 -0.5028 -0.0662 0.8619 Baa -0.0115 -1.543 -0.551 -0.515 0.6933 0.7061 0.1439 12 C(13) Bbb -0.0094 -1.257 -0.449 -0.419 -0.0273 -0.1738 0.9844 Bcc 0.0209 2.800 0.999 0.934 0.7201 -0.6864 -0.1013 Baa -0.0040 -2.151 -0.768 -0.718 0.2146 0.7822 -0.5849 13 H(1) Bbb -0.0034 -1.809 -0.646 -0.604 0.3035 0.5158 0.8012 Bcc 0.0074 3.960 1.413 1.321 0.9284 -0.3494 -0.1267 Baa -0.0029 -1.554 -0.554 -0.518 0.8095 0.4194 0.4110 14 H(1) Bbb -0.0024 -1.271 -0.454 -0.424 -0.0051 -0.6949 0.7191 Bcc 0.0053 2.825 1.008 0.942 0.5871 -0.5841 -0.5604 Baa -0.0056 -2.966 -1.058 -0.989 0.6372 0.2521 0.7283 15 H(1) Bbb -0.0029 -1.526 -0.544 -0.509 -0.5520 -0.5102 0.6596 Bcc 0.0084 4.492 1.603 1.498 -0.5378 0.8223 0.1859 Baa -0.1399 10.123 3.612 3.377 0.4201 -0.2357 0.8763 16 O(17) Bbb -0.0565 4.087 1.458 1.363 0.4975 0.8675 -0.0052 Bcc 0.1964 -14.210 -5.070 -4.740 0.7590 -0.4381 -0.4817 Baa -0.9256 66.977 23.899 22.341 -0.0403 0.8741 0.4841 17 O(17) Bbb -0.8971 64.913 23.163 21.653 0.4360 -0.4206 0.7957 Bcc 1.8227 -131.890 -47.062 -43.994 0.8991 0.2431 -0.3641 Baa -0.0058 -3.077 -1.098 -1.026 -0.4603 0.0581 0.8859 18 H(1) Bbb -0.0036 -1.897 -0.677 -0.633 -0.3625 0.8986 -0.2473 Bcc 0.0093 4.974 1.775 1.659 0.8104 0.4350 0.3925 Baa -0.3751 27.145 9.686 9.055 0.1162 0.8024 0.5853 19 O(17) Bbb -0.3405 24.635 8.790 8.217 0.9865 -0.1620 0.0261 Bcc 0.7156 -51.780 -18.476 -17.272 -0.1158 -0.5744 0.8104 Baa -0.0803 5.808 2.072 1.937 0.8482 0.1602 -0.5049 20 O(17) Bbb -0.0223 1.613 0.575 0.538 0.1577 0.8335 0.5295 Bcc 0.1025 -7.420 -2.648 -2.475 0.5056 -0.5287 0.6817 --------------------------------------------------------------------------------- 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 -0.000951748 0.000083783 -0.000799433 2 1 0.000145333 -0.001830412 -0.003082476 3 1 0.001323405 0.003620827 -0.001139973 4 1 -0.004129269 0.000827974 -0.000153021 5 6 0.001370931 0.008591070 -0.001339024 6 1 -0.001088854 0.001834297 0.002458804 7 6 -0.001656018 -0.009499078 0.001963974 8 1 0.009673243 0.005277616 -0.003718647 9 6 -0.000349110 0.000922454 -0.000796404 10 1 -0.002274561 -0.001663180 -0.002238988 11 1 0.001899147 0.002285476 -0.003089319 12 6 0.000936620 -0.000436655 0.000067813 13 1 0.003201992 0.001319031 0.001803513 14 1 0.001555949 -0.002106408 -0.003425877 15 1 -0.000938049 -0.003200550 0.002170187 16 8 -0.011628741 -0.003191560 -0.009354003 17 8 -0.002749731 -0.011341469 0.016678931 18 1 0.003221987 0.008363767 0.007973776 19 8 -0.011949946 0.009145578 0.004050369 20 8 0.014387420 -0.009002561 -0.008030201 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678931 RMS 0.005535890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017565715 RMS 0.003738459 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08235 -0.00036 0.00153 0.00166 0.00251 Eigenvalues --- 0.00440 0.00617 0.01252 0.02644 0.03034 Eigenvalues --- 0.03474 0.03499 0.03750 0.04296 0.04459 Eigenvalues --- 0.04503 0.04625 0.04970 0.06059 0.06973 Eigenvalues --- 0.07282 0.10336 0.10553 0.11280 0.11713 Eigenvalues --- 0.12069 0.12412 0.13905 0.15079 0.15280 Eigenvalues --- 0.15947 0.17226 0.17476 0.19124 0.19855 Eigenvalues --- 0.23516 0.25383 0.26380 0.27129 0.28239 Eigenvalues --- 0.29815 0.30091 0.31989 0.32238 0.32799 Eigenvalues --- 0.32871 0.33112 0.33183 0.33345 0.33429 Eigenvalues --- 0.33927 0.34028 0.45104 0.48867 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74104 -0.59345 -0.13459 0.11329 -0.08588 D25 D26 D27 D34 A33 1 0.07680 0.07542 0.07539 -0.06339 -0.05983 RFO step: Lambda0=7.296495271D-04 Lambda=-4.69621983D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03825770 RMS(Int)= 0.05375108 Iteration 2 RMS(Cart)= 0.03213076 RMS(Int)= 0.03397002 Iteration 3 RMS(Cart)= 0.03214373 RMS(Int)= 0.01447965 Iteration 4 RMS(Cart)= 0.02366291 RMS(Int)= 0.00172101 Iteration 5 RMS(Cart)= 0.00159350 RMS(Int)= 0.00006602 Iteration 6 RMS(Cart)= 0.00000347 RMS(Int)= 0.00006598 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00353 0.00000 -0.01021 -0.01021 2.05706 R2 2.07014 -0.00398 0.00000 -0.01171 -0.01171 2.05843 R3 2.06964 -0.00418 0.00000 -0.01206 -0.01206 2.05758 R4 2.87321 -0.00673 0.00000 -0.02011 -0.02011 2.85310 R5 2.07672 -0.00321 0.00000 -0.00770 -0.00770 2.06902 R6 2.94404 -0.00932 0.00000 -0.02271 -0.02255 2.92149 R7 2.70041 -0.01022 0.00000 -0.03106 -0.03107 2.66934 R8 2.53744 -0.00142 0.00000 -0.07795 -0.07786 2.45958 R9 2.87055 -0.00732 0.00000 -0.01552 -0.01552 2.85503 R10 2.61047 -0.01095 0.00000 -0.01425 -0.01425 2.59622 R11 2.39597 -0.01198 0.00000 0.04168 0.04161 2.43759 R12 2.07043 -0.00354 0.00000 -0.01036 -0.01036 2.06007 R13 2.07794 -0.00421 0.00000 -0.01266 -0.01266 2.06529 R14 2.90691 -0.00646 0.00000 -0.02156 -0.02156 2.88535 R15 2.06444 -0.00389 0.00000 -0.01136 -0.01136 2.05308 R16 2.07132 -0.00430 0.00000 -0.01250 -0.01250 2.05883 R17 2.07089 -0.00391 0.00000 -0.01086 -0.01086 2.06003 R18 2.70860 -0.01417 0.00000 -0.07222 -0.07240 2.63620 R19 1.84255 -0.01199 0.00000 -0.02507 -0.02507 1.81748 R20 2.75788 -0.01757 0.00000 -0.07472 -0.07472 2.68316 A1 1.90020 0.00053 0.00000 0.00061 0.00059 1.90079 A2 1.89108 0.00065 0.00000 0.00257 0.00257 1.89365 A3 1.95061 -0.00071 0.00000 -0.00367 -0.00368 1.94693 A4 1.88871 0.00059 0.00000 0.00287 0.00287 1.89158 A5 1.91682 -0.00053 0.00000 -0.00520 -0.00521 1.91160 A6 1.91520 -0.00047 0.00000 0.00313 0.00313 1.91833 A7 1.93539 0.00071 0.00000 0.00051 0.00046 1.93585 A8 2.05299 -0.00191 0.00000 -0.00892 -0.00897 2.04402 A9 1.90346 0.00055 0.00000 0.01091 0.01076 1.91422 A10 1.86666 0.00037 0.00000 -0.00252 -0.00255 1.86411 A11 1.91003 -0.00011 0.00000 0.00646 0.00643 1.91646 A12 1.78707 0.00040 0.00000 -0.00591 -0.00572 1.78135 A13 1.51882 -0.00129 0.00000 0.01222 0.01224 1.53106 A14 2.08302 -0.00044 0.00000 -0.01563 -0.01569 2.06734 A15 1.85022 0.00109 0.00000 0.00920 0.00907 1.85929 A16 1.89498 -0.00003 0.00000 -0.01451 -0.01452 1.88047 A17 1.97316 0.00057 0.00000 0.01261 0.01246 1.98562 A18 2.07077 -0.00015 0.00000 0.00021 0.00031 2.07108 A19 2.33427 -0.00253 0.00000 -0.02422 -0.02406 2.31020 A20 1.85562 0.00016 0.00000 -0.00214 -0.00216 1.85346 A21 1.89448 0.00005 0.00000 0.00250 0.00253 1.89701 A22 2.01940 -0.00170 0.00000 -0.00889 -0.00889 2.01050 A23 1.87339 -0.00005 0.00000 -0.00085 -0.00085 1.87254 A24 1.89129 0.00050 0.00000 -0.00066 -0.00070 1.89058 A25 1.92343 0.00110 0.00000 0.00998 0.00999 1.93342 A26 1.95088 -0.00020 0.00000 -0.00205 -0.00206 1.94881 A27 1.91444 -0.00013 0.00000 0.00441 0.00442 1.91886 A28 1.93073 -0.00097 0.00000 -0.00756 -0.00757 1.92317 A29 1.89147 0.00029 0.00000 0.00170 0.00170 1.89317 A30 1.89299 0.00049 0.00000 0.00194 0.00192 1.89491 A31 1.88155 0.00058 0.00000 0.00184 0.00185 1.88340 A32 1.81119 0.00057 0.00000 0.00385 0.00375 1.81494 A33 1.62182 0.00262 0.00000 0.00715 0.00688 1.62870 A34 1.93466 -0.00344 0.00000 0.01073 0.01073 1.94540 A35 1.71680 -0.00041 0.00000 0.02839 0.02839 1.74519 D1 3.11560 0.00040 0.00000 0.00194 0.00194 3.11755 D2 -1.01203 0.00001 0.00000 -0.00827 -0.00830 -1.02033 D3 1.01113 -0.00027 0.00000 -0.01345 -0.01344 0.99769 D4 -1.05676 0.00024 0.00000 -0.00325 -0.00324 -1.05999 D5 1.09880 -0.00014 0.00000 -0.01347 -0.01348 1.08532 D6 3.12196 -0.00042 0.00000 -0.01864 -0.01862 3.10334 D7 1.01735 0.00036 0.00000 -0.00100 -0.00099 1.01636 D8 -3.11028 -0.00003 0.00000 -0.01122 -0.01124 -3.12152 D9 -1.08712 -0.00031 0.00000 -0.01639 -0.01638 -1.10350 D10 2.67088 -0.00040 0.00000 0.01017 0.01015 2.68104 D11 0.75669 0.00045 0.00000 0.02216 0.02218 0.77887 D12 -1.63759 -0.00011 0.00000 0.02747 0.02753 -1.61006 D13 -1.42244 -0.00054 0.00000 0.00203 0.00200 -1.42044 D14 2.94656 0.00031 0.00000 0.01402 0.01403 2.96058 D15 0.55227 -0.00025 0.00000 0.01933 0.01937 0.57165 D16 0.58527 -0.00034 0.00000 0.00566 0.00568 0.59096 D17 -1.32892 0.00051 0.00000 0.01766 0.01771 -1.31121 D18 2.55999 -0.00005 0.00000 0.02296 0.02305 2.58304 D19 -2.99846 0.00104 0.00000 0.00009 0.00014 -2.99832 D20 1.16477 -0.00012 0.00000 -0.01137 -0.01137 1.15340 D21 -0.81110 -0.00069 0.00000 -0.00822 -0.00824 -0.81934 D22 -0.25095 0.00023 0.00000 -0.00327 -0.00319 -0.25414 D23 1.84376 -0.00071 0.00000 -0.01746 -0.01747 1.82628 D24 -2.10347 -0.00044 0.00000 -0.01939 -0.01948 -2.12295 D25 0.38280 -0.00094 0.00000 -0.00915 -0.00906 0.37374 D26 -1.62778 -0.00098 0.00000 -0.00829 -0.00819 -1.63597 D27 2.48324 -0.00124 0.00000 -0.01707 -0.01696 2.46628 D28 -1.31441 0.00084 0.00000 -0.00879 -0.00891 -1.32332 D29 2.95820 0.00079 0.00000 -0.00792 -0.00804 2.95016 D30 0.78603 0.00054 0.00000 -0.01670 -0.01681 0.76922 D31 2.68471 0.00017 0.00000 -0.01272 -0.01271 2.67200 D32 0.67413 0.00012 0.00000 -0.01186 -0.01184 0.66229 D33 -1.49803 -0.00013 0.00000 -0.02064 -0.02061 -1.51864 D34 3.00573 0.00019 0.00000 -0.06013 -0.06025 2.94548 D35 -1.64324 -0.00061 0.00000 -0.03825 -0.03814 -1.68138 D36 0.60519 -0.00021 0.00000 -0.04674 -0.04673 0.55846 D37 -0.21078 -0.00035 0.00000 -0.00171 -0.00179 -0.21257 D38 1.09408 -0.00001 0.00000 0.00717 0.00716 1.10124 D39 -3.09070 0.00014 0.00000 0.01093 0.01093 -3.07978 D40 -1.01735 0.00017 0.00000 0.01132 0.01130 -1.00605 D41 -3.10811 -0.00054 0.00000 -0.00184 -0.00184 -3.10995 D42 -1.00971 -0.00039 0.00000 0.00193 0.00193 -1.00778 D43 1.06364 -0.00036 0.00000 0.00231 0.00231 1.06595 D44 -1.06300 0.00032 0.00000 0.00236 0.00237 -1.06063 D45 1.03540 0.00046 0.00000 0.00613 0.00614 1.04154 D46 3.10875 0.00050 0.00000 0.00651 0.00651 3.11526 D47 0.60251 0.00087 0.00000 0.00785 0.00777 0.61027 D48 2.80005 -0.00052 0.00000 -0.74451 -0.74451 2.05555 Item Value Threshold Converged? Maximum Force 0.017566 0.000450 NO RMS Force 0.003738 0.000300 NO Maximum Displacement 0.925574 0.001800 NO RMS Displacement 0.110081 0.001200 NO Predicted change in Energy=-2.506971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869075 -1.052839 1.243767 2 1 0 1.686985 -0.366341 2.068694 3 1 0 1.397750 -2.008602 1.469350 4 1 0 2.942770 -1.211527 1.156975 5 6 0 1.322029 -0.514827 -0.056527 6 1 0 1.532094 -1.201628 -0.882925 7 6 0 -0.191131 -0.202273 -0.108720 8 1 0 0.074341 0.672535 -1.035149 9 6 0 -0.814607 0.533505 1.054238 10 1 0 0.001740 1.048220 1.561242 11 1 0 -1.221286 -0.199817 1.755159 12 6 0 -1.873127 1.567239 0.677089 13 1 0 -2.730059 1.105860 0.194230 14 1 0 -2.218705 2.087850 1.569567 15 1 0 -1.450147 2.308702 -0.000909 16 8 0 1.893871 0.748216 -0.326763 17 8 0 1.176810 1.214184 -1.428926 18 1 0 -2.486707 -1.303404 -1.351387 19 8 0 -0.808498 -1.336169 -0.578432 20 8 0 -2.218407 -1.259974 -0.428822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088549 0.000000 3 H 1.089274 1.771974 0.000000 4 H 1.088823 1.767078 1.766350 0.000000 5 C 1.509795 2.161436 2.136679 2.141210 0.000000 6 H 2.158359 3.071441 2.490472 2.480181 1.094877 7 C 2.607131 2.880168 2.877094 3.527309 1.545984 8 H 3.375121 3.648797 3.900310 4.072220 1.980972 9 C 3.123229 2.845489 3.395460 4.144101 2.626407 10 H 2.828812 2.257995 3.361763 3.730891 2.608344 11 H 3.246459 2.929859 3.195738 4.326747 3.138453 12 C 4.603261 4.283655 4.910495 5.580744 3.883583 13 H 5.187827 5.019091 5.325844 6.203076 4.371375 14 H 5.165271 4.639677 5.465319 6.139784 4.685606 15 H 4.885326 4.613102 5.376922 5.747210 3.957318 16 O 2.389766 2.650142 3.327492 2.672501 1.412554 17 O 3.572382 3.871910 4.339950 3.961007 2.212249 18 H 5.076460 5.476746 4.852099 5.981600 4.099388 19 O 3.251167 3.765007 3.084333 4.135116 2.342250 20 O 4.421308 4.721043 4.152118 5.399522 3.637105 6 7 8 9 10 6 H 0.000000 7 C 2.137196 0.000000 8 H 2.379222 1.301551 0.000000 9 C 3.502898 1.510815 2.274884 0.000000 10 H 3.657561 2.095163 2.624435 1.090141 0.000000 11 H 3.942615 2.129617 3.197729 1.092904 1.758122 12 C 4.657875 2.564719 2.743154 1.526864 2.136875 13 H 4.964948 2.872133 3.092541 2.176272 3.055286 14 H 5.559125 3.488892 3.747763 2.157092 2.451791 15 H 4.689790 2.811004 2.463891 2.160688 2.477318 16 O 2.059634 2.301784 1.954029 3.047806 2.689745 17 O 2.502097 2.370772 1.289915 3.255023 3.217055 18 H 4.047293 2.833087 3.250125 3.457916 4.495099 19 O 2.364147 1.373860 2.241179 2.482202 3.304543 20 O 3.778342 2.308905 3.059235 2.717846 3.770566 11 12 13 14 15 11 H 0.000000 12 C 2.170166 0.000000 13 H 2.533316 1.086442 0.000000 14 H 2.502541 1.089484 1.765599 0.000000 15 H 3.070638 1.090120 1.767225 1.762342 0.000000 16 O 3.864890 3.983566 4.666913 4.722708 3.704559 17 O 4.229499 3.723180 4.232020 4.613434 3.184039 18 H 3.531264 3.568164 2.872752 4.483794 3.993189 19 O 2.628182 3.337596 3.202016 4.280945 3.745708 20 O 2.624492 3.055388 2.499430 3.898908 3.675429 16 17 18 19 20 16 O 0.000000 17 O 1.395015 0.000000 18 H 4.944539 4.445854 0.000000 19 O 3.422105 3.342019 1.847949 0.000000 20 O 4.577562 4.318468 0.961768 1.419870 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838505 -1.109400 1.202828 2 1 0 1.658518 -0.455745 2.054461 3 1 0 1.347391 -2.065133 1.381437 4 1 0 2.910182 -1.283956 1.121740 5 6 0 1.317336 -0.506034 -0.079284 6 1 0 1.525305 -1.160444 -0.932075 7 6 0 -0.189225 -0.163718 -0.135501 8 1 0 0.103324 0.745052 -1.020142 9 6 0 -0.813803 0.532767 1.050827 10 1 0 0.005277 1.010104 1.589033 11 1 0 -1.242198 -0.222381 1.714655 12 6 0 -1.848898 1.601068 0.706404 13 1 0 -2.707897 1.176718 0.194150 14 1 0 -2.196141 2.089125 1.616457 15 1 0 -1.404344 2.363063 0.066016 16 8 0 1.914996 0.756710 -0.288064 17 8 0 1.220106 1.282729 -1.377330 18 1 0 -2.488557 -1.167983 -1.451139 19 8 0 -0.820915 -1.264824 -0.660881 20 8 0 -2.230980 -1.169180 -0.524505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836117 1.1972484 1.0562724 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 513.1504317765 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 = 513.1383195617 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011758 0.000611 0.001456 Ang= -1.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.809940938 A.U. after 18 cycles NFock= 18 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 -0.000000558 -0.000055676 0.000069996 2 1 0.000004242 0.000011318 0.000004080 3 1 -0.000046329 0.000021888 0.000011666 4 1 -0.000000126 -0.000090237 -0.000009489 5 6 0.000094740 -0.000550670 -0.000135107 6 1 -0.000050549 0.000140083 -0.000009780 7 6 0.001106810 0.000861478 0.001040408 8 1 -0.000556474 -0.000683149 0.000077139 9 6 0.000238918 -0.000129204 0.000305851 10 1 -0.000049395 0.000165137 0.000015045 11 1 -0.000096520 0.000048662 -0.000208419 12 6 0.000757601 0.000084384 0.000104279 13 1 -0.000405138 -0.000062908 0.000146178 14 1 -0.000200214 0.000010376 -0.000132442 15 1 -0.000022697 0.000070216 -0.000020794 16 8 0.000234049 0.000732952 0.000109058 17 8 0.001036639 0.000971785 -0.000815851 18 1 -0.001981813 -0.000008410 -0.000876420 19 8 0.000137574 -0.000623919 0.001096380 20 8 -0.000200760 -0.000914106 -0.000771776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981813 RMS 0.000522291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003200791 RMS 0.000583285 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.08258 0.00004 0.00154 0.00166 0.00251 Eigenvalues --- 0.00440 0.00625 0.01252 0.02644 0.03038 Eigenvalues --- 0.03474 0.03499 0.03750 0.04296 0.04459 Eigenvalues --- 0.04505 0.04625 0.04970 0.06061 0.06972 Eigenvalues --- 0.07282 0.10336 0.10554 0.11284 0.11714 Eigenvalues --- 0.12070 0.12412 0.13905 0.15078 0.15281 Eigenvalues --- 0.15947 0.17226 0.17465 0.19121 0.19854 Eigenvalues --- 0.23515 0.25406 0.26385 0.27136 0.28252 Eigenvalues --- 0.29814 0.30108 0.31998 0.32238 0.32802 Eigenvalues --- 0.32870 0.33112 0.33183 0.33343 0.33429 Eigenvalues --- 0.33928 0.34037 0.45258 0.48900 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73994 -0.59231 -0.13691 0.11549 -0.08485 D25 D26 D27 D34 A33 1 0.07740 0.07592 0.07590 -0.06483 -0.06437 RFO step: Lambda0=5.257986041D-06 Lambda=-1.99639972D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02932317 RMS(Int)= 0.03303522 Iteration 2 RMS(Cart)= 0.03276398 RMS(Int)= 0.01374661 Iteration 3 RMS(Cart)= 0.02301149 RMS(Int)= 0.00159268 Iteration 4 RMS(Cart)= 0.00147106 RMS(Int)= 0.00001108 Iteration 5 RMS(Cart)= 0.00000351 RMS(Int)= 0.00001090 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 0.00001 0.00000 0.00011 0.00011 2.05717 R2 2.05843 0.00000 0.00000 0.00011 0.00011 2.05854 R3 2.05758 0.00001 0.00000 0.00000 0.00000 2.05758 R4 2.85310 0.00009 0.00000 0.00023 0.00023 2.85333 R5 2.06902 -0.00009 0.00000 -0.00105 -0.00105 2.06797 R6 2.92149 0.00026 0.00000 0.00091 0.00091 2.92239 R7 2.66934 0.00097 0.00000 0.00570 0.00570 2.67504 R8 2.45958 0.00043 0.00000 0.01782 0.01780 2.47738 R9 2.85503 0.00016 0.00000 -0.00003 -0.00003 2.85500 R10 2.59622 0.00238 0.00000 0.01033 0.01033 2.60655 R11 2.43759 0.00127 0.00000 -0.00634 -0.00634 2.43124 R12 2.06007 0.00005 0.00000 0.00010 0.00010 2.06017 R13 2.06529 -0.00013 0.00000 -0.00057 -0.00057 2.06472 R14 2.88535 -0.00005 0.00000 -0.00030 -0.00030 2.88506 R15 2.05308 0.00028 0.00000 0.00152 0.00152 2.05460 R16 2.05883 -0.00004 0.00000 0.00011 0.00011 2.05894 R17 2.06003 0.00005 0.00000 0.00025 0.00025 2.06028 R18 2.63620 0.00029 0.00000 0.00506 0.00508 2.64128 R19 1.81748 0.00139 0.00000 0.00489 0.00489 1.82237 R20 2.68316 0.00195 0.00000 0.00445 0.00445 2.68761 A1 1.90079 0.00000 0.00000 -0.00018 -0.00019 1.90060 A2 1.89365 0.00001 0.00000 0.00097 0.00097 1.89462 A3 1.94693 0.00000 0.00000 -0.00075 -0.00075 1.94618 A4 1.89158 -0.00001 0.00000 0.00019 0.00019 1.89178 A5 1.91160 -0.00004 0.00000 -0.00173 -0.00173 1.90987 A6 1.91833 0.00004 0.00000 0.00153 0.00153 1.91986 A7 1.93585 0.00006 0.00000 0.00159 0.00159 1.93744 A8 2.04402 -0.00023 0.00000 -0.00145 -0.00145 2.04257 A9 1.91422 0.00010 0.00000 0.00109 0.00111 1.91533 A10 1.86411 0.00004 0.00000 0.00040 0.00041 1.86452 A11 1.91646 -0.00008 0.00000 -0.00131 -0.00133 1.91513 A12 1.78135 0.00009 0.00000 -0.00059 -0.00060 1.78075 A13 1.53106 -0.00016 0.00000 -0.00676 -0.00677 1.52430 A14 2.06734 -0.00015 0.00000 0.00113 0.00115 2.06848 A15 1.85929 0.00001 0.00000 -0.00055 -0.00055 1.85874 A16 1.88047 0.00004 0.00000 0.00309 0.00307 1.88354 A17 1.98562 -0.00005 0.00000 0.00071 0.00072 1.98634 A18 2.07108 0.00020 0.00000 0.00061 0.00060 2.07168 A19 2.31020 0.00027 0.00000 0.00337 0.00332 2.31352 A20 1.85346 0.00003 0.00000 0.00277 0.00277 1.85623 A21 1.89701 -0.00004 0.00000 -0.00195 -0.00195 1.89506 A22 2.01050 0.00014 0.00000 0.00116 0.00116 2.01167 A23 1.87254 0.00009 0.00000 0.00200 0.00200 1.87454 A24 1.89058 -0.00017 0.00000 -0.00135 -0.00135 1.88923 A25 1.93342 -0.00005 0.00000 -0.00230 -0.00230 1.93112 A26 1.94881 0.00008 0.00000 -0.00136 -0.00136 1.94745 A27 1.91886 0.00022 0.00000 0.00176 0.00176 1.92062 A28 1.92317 0.00006 0.00000 0.00278 0.00277 1.92594 A29 1.89317 -0.00028 0.00000 -0.00531 -0.00531 1.88786 A30 1.89491 0.00001 0.00000 0.00279 0.00279 1.89770 A31 1.88340 -0.00010 0.00000 -0.00076 -0.00077 1.88264 A32 1.81494 0.00013 0.00000 -0.00058 -0.00062 1.81432 A33 1.62870 -0.00039 0.00000 -0.00177 -0.00178 1.62692 A34 1.94540 0.00320 0.00000 0.01572 0.01572 1.96112 A35 1.74519 0.00302 0.00000 0.02624 0.02624 1.77143 D1 3.11755 0.00002 0.00000 -0.01946 -0.01946 3.09808 D2 -1.02033 -0.00005 0.00000 -0.01869 -0.01869 -1.03902 D3 0.99769 0.00000 0.00000 -0.01958 -0.01958 0.97811 D4 -1.05999 -0.00001 0.00000 -0.02133 -0.02133 -1.08133 D5 1.08532 -0.00007 0.00000 -0.02056 -0.02056 1.06476 D6 3.10334 -0.00002 0.00000 -0.02145 -0.02145 3.08189 D7 1.01636 -0.00003 0.00000 -0.02122 -0.02123 0.99513 D8 -3.12152 -0.00009 0.00000 -0.02046 -0.02045 3.14122 D9 -1.10350 -0.00004 0.00000 -0.02134 -0.02134 -1.12484 D10 2.68104 0.00006 0.00000 0.00983 0.00981 2.69085 D11 0.77887 0.00013 0.00000 0.00991 0.00991 0.78878 D12 -1.61006 -0.00004 0.00000 0.00845 0.00845 -1.60161 D13 -1.42044 0.00002 0.00000 0.01124 0.01122 -1.40922 D14 2.96058 0.00009 0.00000 0.01132 0.01132 2.97190 D15 0.57165 -0.00008 0.00000 0.00986 0.00986 0.58151 D16 0.59096 -0.00001 0.00000 0.00968 0.00964 0.60060 D17 -1.31121 0.00006 0.00000 0.00975 0.00974 -1.30147 D18 2.58304 -0.00011 0.00000 0.00829 0.00828 2.59132 D19 -2.99832 -0.00006 0.00000 -0.00637 -0.00639 -3.00471 D20 1.15340 -0.00016 0.00000 -0.00821 -0.00823 1.14518 D21 -0.81934 -0.00023 0.00000 -0.00787 -0.00788 -0.82722 D22 -0.25414 -0.00009 0.00000 -0.01623 -0.01625 -0.27039 D23 1.82628 -0.00029 0.00000 -0.01695 -0.01697 1.80932 D24 -2.12295 -0.00002 0.00000 -0.01267 -0.01268 -2.13562 D25 0.37374 -0.00006 0.00000 -0.01671 -0.01672 0.35701 D26 -1.63597 -0.00017 0.00000 -0.01951 -0.01952 -1.65549 D27 2.46628 -0.00017 0.00000 -0.01574 -0.01575 2.45053 D28 -1.32332 0.00016 0.00000 -0.01084 -0.01083 -1.33415 D29 2.95016 0.00006 0.00000 -0.01364 -0.01363 2.93653 D30 0.76922 0.00006 0.00000 -0.00987 -0.00986 0.75936 D31 2.67200 0.00002 0.00000 -0.01552 -0.01552 2.65648 D32 0.66229 -0.00009 0.00000 -0.01832 -0.01832 0.64397 D33 -1.51864 -0.00009 0.00000 -0.01454 -0.01455 -1.53319 D34 2.94548 0.00030 0.00000 0.03317 0.03318 2.97866 D35 -1.68138 0.00010 0.00000 0.02543 0.02542 -1.65596 D36 0.55846 0.00031 0.00000 0.03144 0.03143 0.58989 D37 -0.21257 0.00000 0.00000 0.01288 0.01288 -0.19969 D38 1.10124 0.00013 0.00000 0.02966 0.02966 1.13090 D39 -3.07978 -0.00003 0.00000 0.02328 0.02328 -3.05650 D40 -1.00605 0.00002 0.00000 0.02514 0.02514 -0.98091 D41 -3.10995 0.00013 0.00000 0.03296 0.03296 -3.07699 D42 -1.00778 -0.00002 0.00000 0.02658 0.02658 -0.98121 D43 1.06595 0.00003 0.00000 0.02844 0.02844 1.09439 D44 -1.06063 0.00011 0.00000 0.03328 0.03328 -1.02736 D45 1.04154 -0.00004 0.00000 0.02689 0.02689 1.06843 D46 3.11526 0.00001 0.00000 0.02876 0.02876 -3.13916 D47 0.61027 -0.00007 0.00000 -0.00186 -0.00187 0.60840 D48 2.05555 0.00009 0.00000 -0.53122 -0.53122 1.52433 Item Value Threshold Converged? Maximum Force 0.003201 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.710798 0.001800 NO RMS Displacement 0.078559 0.001200 NO Predicted change in Energy=-1.273035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884785 -1.040909 1.251582 2 1 0 1.709053 -0.341565 2.067122 3 1 0 1.413053 -1.992207 1.494777 4 1 0 2.957506 -1.203072 1.159321 5 6 0 1.326857 -0.522441 -0.052167 6 1 0 1.546381 -1.210701 -0.874146 7 6 0 -0.191922 -0.235433 -0.102036 8 1 0 0.065122 0.631504 -1.051247 9 6 0 -0.823201 0.510434 1.050219 10 1 0 -0.012984 1.035101 1.556973 11 1 0 -1.231617 -0.218193 1.754545 12 6 0 -1.885342 1.535056 0.659273 13 1 0 -2.751588 1.059830 0.205525 14 1 0 -2.220147 2.080765 1.540868 15 1 0 -1.473514 2.258033 -0.045253 16 8 0 1.877147 0.750736 -0.335075 17 8 0 1.153940 1.190915 -1.447185 18 1 0 -2.452492 -0.927266 -1.283412 19 8 0 -0.794475 -1.391651 -0.552178 20 8 0 -2.211772 -1.340028 -0.445756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088609 0.000000 3 H 1.089331 1.771952 0.000000 4 H 1.088825 1.767748 1.766523 0.000000 5 C 1.509919 2.161060 2.135574 2.142424 0.000000 6 H 2.159182 3.071306 2.498064 2.475141 1.094322 7 C 2.606489 2.886212 2.865661 3.527924 1.546463 8 H 3.378040 3.656993 3.896538 4.076538 1.980334 9 C 3.127363 2.858724 3.385510 4.152319 2.627705 10 H 2.829241 2.262934 3.346944 3.740502 2.609682 11 H 3.262176 2.959808 3.195134 4.344310 3.146834 12 C 4.604376 4.292251 4.900924 5.585747 3.880420 13 H 5.196469 5.032570 5.321779 6.214837 4.382202 14 H 5.165172 4.645776 5.458147 6.143066 4.679282 15 H 4.882926 4.620472 5.363627 5.750146 3.946284 16 O 2.393225 2.644225 3.329786 2.686588 1.415569 17 O 3.577502 3.873887 4.342182 3.972141 2.216205 18 H 5.025045 5.374717 4.877999 5.942314 3.995413 19 O 3.248846 3.772409 3.069832 4.128214 2.346398 20 O 4.444346 4.762810 4.162975 5.414469 3.653116 6 7 8 9 10 6 H 0.000000 7 C 2.137521 0.000000 8 H 2.370487 1.310973 0.000000 9 C 3.504341 1.510802 2.284717 0.000000 10 H 3.658631 2.097281 2.640417 1.090196 0.000000 11 H 3.951248 2.127947 3.205617 1.092600 1.759217 12 C 4.654812 2.565520 2.747106 1.526706 2.135777 13 H 4.979310 2.885167 3.113967 2.175780 3.054010 14 H 5.554527 3.489643 3.747249 2.158271 2.442384 15 H 4.673215 2.804117 2.454592 2.162652 2.489144 16 O 2.060883 2.303884 1.952064 3.044448 2.689480 17 O 2.500029 2.378075 1.286558 3.257172 3.226601 18 H 4.029741 2.642813 2.970193 3.188637 4.227277 19 O 2.369813 1.379325 2.254137 2.487253 3.308832 20 O 3.784701 2.327675 3.072101 2.755047 3.806157 11 12 13 14 15 11 H 0.000000 12 C 2.168146 0.000000 13 H 2.518554 1.087249 0.000000 14 H 2.511584 1.089543 1.762918 0.000000 15 H 3.070745 1.090254 1.769760 1.762005 0.000000 16 O 3.869076 3.969913 4.670436 4.698506 3.685495 17 O 4.234093 3.713870 4.242850 4.593991 3.163490 18 H 3.350001 3.187274 2.500989 4.132651 3.554936 19 O 2.624703 3.350107 3.227098 4.297797 3.746766 20 O 2.657169 3.097379 2.544580 3.955828 3.694790 16 17 18 19 20 16 O 0.000000 17 O 1.397705 0.000000 18 H 4.739284 4.185674 0.000000 19 O 3.431402 3.356637 1.870662 0.000000 20 O 4.593779 4.328574 0.964358 1.422224 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853823 -1.115228 1.183848 2 1 0 1.687347 -0.466156 2.041788 3 1 0 1.356970 -2.068350 1.360876 4 1 0 2.923137 -1.297533 1.089648 5 6 0 1.320918 -0.499607 -0.087717 6 1 0 1.531500 -1.138286 -0.951016 7 6 0 -0.189944 -0.172506 -0.130714 8 1 0 0.096920 0.747586 -1.019416 9 6 0 -0.813870 0.512387 1.062669 10 1 0 0.003967 0.982867 1.608854 11 1 0 -1.246401 -0.250094 1.714831 12 6 0 -1.847207 1.586166 0.730941 13 1 0 -2.720359 1.162951 0.240427 14 1 0 -2.177038 2.081620 1.643541 15 1 0 -1.411399 2.342938 0.078238 16 8 0 1.904455 0.775252 -0.282797 17 8 0 1.202625 1.304424 -1.369531 18 1 0 -2.455315 -0.730111 -1.372339 19 8 0 -0.815980 -1.281822 -0.659899 20 8 0 -2.232557 -1.202191 -0.561472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9717476 1.1974531 1.0541528 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 512.6080150864 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 = 512.5956714127 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007176 -0.001556 -0.001721 Ang= -0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.809445513 A.U. after 18 cycles NFock= 18 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 -0.000208847 0.000102867 -0.000025341 2 1 0.000020403 -0.000022503 0.000020486 3 1 0.000046558 0.000013252 0.000006703 4 1 -0.000075270 0.000023265 -0.000031752 5 6 0.000304512 0.000992004 -0.000580199 6 1 -0.000108669 -0.000023255 0.000002556 7 6 0.000030399 -0.001901033 0.000530159 8 1 -0.000040504 -0.000367073 0.000215038 9 6 0.000267940 0.000023863 0.000392850 10 1 0.000017592 0.000072967 -0.000197681 11 1 -0.000032892 -0.000039119 -0.000258504 12 6 0.000689381 -0.000131682 0.000030905 13 1 -0.000632462 0.000291862 0.000179086 14 1 -0.000253598 -0.000179277 -0.000231344 15 1 -0.000072047 -0.000037445 0.000001449 16 8 -0.000888895 -0.000033949 -0.000959334 17 8 0.000575680 -0.000688481 0.001412973 18 1 -0.000902080 -0.001174232 -0.000971185 19 8 -0.001666815 0.001599673 0.000098068 20 8 0.002929615 0.001478294 0.000365068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929615 RMS 0.000718514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734248 RMS 0.000459759 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08256 0.00143 0.00162 0.00232 0.00438 Eigenvalues --- 0.00452 0.00710 0.01252 0.02646 0.03037 Eigenvalues --- 0.03474 0.03500 0.03751 0.04296 0.04459 Eigenvalues --- 0.04508 0.04625 0.04970 0.06062 0.06972 Eigenvalues --- 0.07282 0.10336 0.10559 0.11287 0.11715 Eigenvalues --- 0.12076 0.12412 0.13906 0.15078 0.15281 Eigenvalues --- 0.15952 0.17227 0.17557 0.19138 0.19865 Eigenvalues --- 0.23520 0.25434 0.26391 0.27156 0.28263 Eigenvalues --- 0.29841 0.30130 0.32005 0.32241 0.32805 Eigenvalues --- 0.32871 0.33112 0.33183 0.33344 0.33429 Eigenvalues --- 0.33928 0.34037 0.45293 0.48906 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74027 0.59203 0.13674 -0.11490 0.08475 D25 D26 D27 D34 A33 1 -0.07716 -0.07568 -0.07567 0.06481 0.06410 RFO step: Lambda0=4.132000142D-07 Lambda=-1.13484285D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03133414 RMS(Int)= 0.02061474 Iteration 2 RMS(Cart)= 0.03316009 RMS(Int)= 0.00340733 Iteration 3 RMS(Cart)= 0.00319260 RMS(Int)= 0.00001244 Iteration 4 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000076 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05717 0.00000 0.00000 -0.00004 -0.00004 2.05713 R2 2.05854 -0.00003 0.00000 -0.00005 -0.00005 2.05848 R3 2.05758 -0.00007 0.00000 -0.00013 -0.00013 2.05746 R4 2.85333 -0.00015 0.00000 -0.00010 -0.00010 2.85323 R5 2.06797 -0.00001 0.00000 0.00035 0.00035 2.06832 R6 2.92239 -0.00034 0.00000 -0.00090 -0.00090 2.92149 R7 2.67504 -0.00067 0.00000 -0.00291 -0.00291 2.67213 R8 2.47738 -0.00069 0.00000 -0.00607 -0.00607 2.47131 R9 2.85500 -0.00005 0.00000 0.00050 0.00050 2.85550 R10 2.60655 -0.00159 0.00000 -0.00707 -0.00707 2.59948 R11 2.43124 -0.00021 0.00000 0.00235 0.00235 2.43359 R12 2.06017 -0.00004 0.00000 -0.00015 -0.00015 2.06003 R13 2.06472 -0.00013 0.00000 0.00009 0.00009 2.06480 R14 2.88506 0.00015 0.00000 -0.00013 -0.00013 2.88492 R15 2.05460 0.00030 0.00000 -0.00005 -0.00005 2.05455 R16 2.05894 -0.00020 0.00000 -0.00016 -0.00016 2.05878 R17 2.06028 -0.00005 0.00000 -0.00022 -0.00022 2.06006 R18 2.64128 -0.00144 0.00000 -0.00338 -0.00338 2.63790 R19 1.82237 0.00057 0.00000 -0.00136 -0.00136 1.82101 R20 2.68761 -0.00205 0.00000 -0.00215 -0.00215 2.68547 A1 1.90060 -0.00003 0.00000 -0.00017 -0.00017 1.90043 A2 1.89462 0.00000 0.00000 -0.00021 -0.00021 1.89441 A3 1.94618 0.00006 0.00000 -0.00019 -0.00019 1.94599 A4 1.89178 0.00000 0.00000 -0.00017 -0.00017 1.89161 A5 1.90987 0.00005 0.00000 0.00083 0.00083 1.91071 A6 1.91986 -0.00008 0.00000 -0.00010 -0.00010 1.91976 A7 1.93744 0.00011 0.00000 0.00013 0.00013 1.93757 A8 2.04257 -0.00021 0.00000 -0.00022 -0.00022 2.04235 A9 1.91533 -0.00001 0.00000 -0.00022 -0.00022 1.91511 A10 1.86452 0.00000 0.00000 -0.00027 -0.00027 1.86425 A11 1.91513 -0.00002 0.00000 0.00079 0.00079 1.91593 A12 1.78075 0.00014 0.00000 -0.00016 -0.00016 1.78060 A13 1.52430 -0.00023 0.00000 0.00099 0.00099 1.52528 A14 2.06848 -0.00003 0.00000 -0.00113 -0.00113 2.06735 A15 1.85874 0.00023 0.00000 0.00239 0.00239 1.86113 A16 1.88354 0.00012 0.00000 -0.00191 -0.00191 1.88163 A17 1.98634 -0.00005 0.00000 0.00020 0.00020 1.98654 A18 2.07168 -0.00008 0.00000 -0.00028 -0.00028 2.07140 A19 2.31352 -0.00017 0.00000 -0.00167 -0.00167 2.31185 A20 1.85623 -0.00018 0.00000 -0.00137 -0.00137 1.85486 A21 1.89506 -0.00016 0.00000 -0.00061 -0.00061 1.89445 A22 2.01167 0.00037 0.00000 0.00055 0.00055 2.01222 A23 1.87454 0.00016 0.00000 0.00086 0.00086 1.87541 A24 1.88923 -0.00008 0.00000 0.00027 0.00027 1.88950 A25 1.93112 -0.00012 0.00000 0.00028 0.00028 1.93140 A26 1.94745 0.00067 0.00000 0.00251 0.00251 1.94997 A27 1.92062 0.00009 0.00000 -0.00062 -0.00062 1.92000 A28 1.92594 -0.00002 0.00000 -0.00043 -0.00043 1.92551 A29 1.88786 -0.00055 0.00000 -0.00029 -0.00029 1.88757 A30 1.89770 -0.00020 0.00000 -0.00149 -0.00149 1.89621 A31 1.88264 -0.00002 0.00000 0.00023 0.00023 1.88287 A32 1.81432 -0.00010 0.00000 -0.00001 -0.00001 1.81431 A33 1.62692 0.00029 0.00000 0.00101 0.00101 1.62793 A34 1.96112 0.00014 0.00000 -0.00907 -0.00907 1.95205 A35 1.77143 0.00125 0.00000 -0.00892 -0.00892 1.76251 D1 3.09808 0.00003 0.00000 -0.00042 -0.00042 3.09767 D2 -1.03902 -0.00005 0.00000 -0.00085 -0.00085 -1.03987 D3 0.97811 -0.00001 0.00000 -0.00135 -0.00135 0.97676 D4 -1.08133 0.00006 0.00000 -0.00019 -0.00019 -1.08152 D5 1.06476 -0.00001 0.00000 -0.00062 -0.00062 1.06413 D6 3.08189 0.00002 0.00000 -0.00113 -0.00113 3.08076 D7 0.99513 0.00004 0.00000 0.00004 0.00004 0.99518 D8 3.14122 -0.00004 0.00000 -0.00039 -0.00039 3.14083 D9 -1.12484 0.00000 0.00000 -0.00089 -0.00089 -1.12573 D10 2.69085 0.00001 0.00000 0.00057 0.00057 2.69142 D11 0.78878 0.00000 0.00000 0.00237 0.00237 0.79115 D12 -1.60161 -0.00010 0.00000 0.00128 0.00128 -1.60033 D13 -1.40922 0.00000 0.00000 0.00036 0.00036 -1.40886 D14 2.97190 -0.00001 0.00000 0.00216 0.00216 2.97406 D15 0.58151 -0.00011 0.00000 0.00107 0.00107 0.58258 D16 0.60060 0.00003 0.00000 0.00107 0.00108 0.60167 D17 -1.30147 0.00003 0.00000 0.00287 0.00287 -1.29860 D18 2.59132 -0.00007 0.00000 0.00178 0.00178 2.59310 D19 -3.00471 0.00006 0.00000 0.00095 0.00095 -3.00375 D20 1.14518 -0.00005 0.00000 0.00042 0.00042 1.14560 D21 -0.82722 -0.00011 0.00000 0.00049 0.00049 -0.82673 D22 -0.27039 0.00000 0.00000 -0.00203 -0.00203 -0.27242 D23 1.80932 -0.00009 0.00000 -0.00314 -0.00314 1.80618 D24 -2.13562 -0.00014 0.00000 -0.00511 -0.00511 -2.14074 D25 0.35701 -0.00011 0.00000 0.00421 0.00421 0.36122 D26 -1.65549 -0.00013 0.00000 0.00420 0.00420 -1.65129 D27 2.45053 -0.00011 0.00000 0.00391 0.00391 2.45445 D28 -1.33415 0.00010 0.00000 0.00459 0.00459 -1.32957 D29 2.93653 0.00009 0.00000 0.00458 0.00457 2.94110 D30 0.75936 0.00010 0.00000 0.00429 0.00429 0.76365 D31 2.65648 0.00013 0.00000 0.00648 0.00648 2.66296 D32 0.64397 0.00011 0.00000 0.00647 0.00647 0.65044 D33 -1.53319 0.00013 0.00000 0.00619 0.00619 -1.52701 D34 2.97866 0.00054 0.00000 0.01520 0.01520 2.99385 D35 -1.65596 0.00036 0.00000 0.01751 0.01751 -1.63845 D36 0.58989 0.00041 0.00000 0.01454 0.01454 0.60443 D37 -0.19969 -0.00005 0.00000 0.00238 0.00238 -0.19732 D38 1.13090 0.00017 0.00000 0.00375 0.00375 1.13466 D39 -3.05650 -0.00003 0.00000 0.00462 0.00462 -3.05188 D40 -0.98091 -0.00001 0.00000 0.00425 0.00425 -0.97665 D41 -3.07699 0.00012 0.00000 0.00256 0.00256 -3.07443 D42 -0.98121 -0.00008 0.00000 0.00342 0.00342 -0.97778 D43 1.09439 -0.00007 0.00000 0.00305 0.00305 1.09744 D44 -1.02736 0.00020 0.00000 0.00392 0.00392 -1.02343 D45 1.06843 0.00001 0.00000 0.00479 0.00479 1.07321 D46 -3.13916 0.00002 0.00000 0.00442 0.00442 -3.13474 D47 0.60840 0.00007 0.00000 -0.00094 -0.00094 0.60746 D48 1.52433 0.00273 0.00000 0.39983 0.39983 1.92416 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.554355 0.001800 NO RMS Displacement 0.062656 0.001200 NO Predicted change in Energy=-6.587799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877009 -1.048771 1.246339 2 1 0 1.708235 -0.354034 2.067240 3 1 0 1.397890 -1.997871 1.483478 4 1 0 2.948177 -1.219136 1.151627 5 6 0 1.322222 -0.515533 -0.052720 6 1 0 1.535120 -1.199229 -0.880475 7 6 0 -0.193801 -0.216139 -0.098633 8 1 0 0.067186 0.653880 -1.039481 9 6 0 -0.815926 0.528474 1.059743 10 1 0 0.000302 1.046123 1.563897 11 1 0 -1.224848 -0.201377 1.762579 12 6 0 -1.874101 1.560780 0.678664 13 1 0 -2.747900 1.094632 0.230078 14 1 0 -2.197755 2.107077 1.563947 15 1 0 -1.462495 2.281877 -0.027734 16 8 0 1.881553 0.754279 -0.325119 17 8 0 1.161203 1.209172 -1.430900 18 1 0 -2.467120 -1.220619 -1.388539 19 8 0 -0.807444 -1.359853 -0.554253 20 8 0 -2.222715 -1.274823 -0.457987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088588 0.000000 3 H 1.089302 1.771804 0.000000 4 H 1.088759 1.767542 1.766336 0.000000 5 C 1.509863 2.160861 2.136108 2.142252 0.000000 6 H 2.159367 3.071376 2.498987 2.475190 1.094507 7 C 2.605855 2.885786 2.865506 3.527206 1.545985 8 H 3.376307 3.655222 3.894596 4.075445 1.978973 9 C 3.126406 2.857491 3.385698 4.151030 2.626632 10 H 2.830452 2.265134 3.350466 3.740500 2.607622 11 H 3.256700 2.952811 3.191244 4.338575 3.143496 12 C 4.604654 4.292760 4.900780 5.586233 3.881041 13 H 5.197764 5.032985 5.321857 6.216758 4.386171 14 H 5.163715 4.644042 5.457631 6.141198 4.677812 15 H 4.885567 4.624983 5.364868 5.753435 3.947249 16 O 2.391755 2.642305 3.328556 2.685672 1.414028 17 O 3.574674 3.870380 4.339902 3.969812 2.213575 18 H 5.083656 5.488803 4.877592 5.981462 4.079297 19 O 3.247336 3.769952 3.069677 4.127290 2.345184 20 O 4.445623 4.762036 4.171435 5.415911 3.647923 6 7 8 9 10 6 H 0.000000 7 C 2.137034 0.000000 8 H 2.369415 1.307763 0.000000 9 C 3.503829 1.511066 2.280867 0.000000 10 H 3.656806 2.096422 2.633610 1.090119 0.000000 11 H 3.949540 2.127765 3.201931 1.092648 1.759751 12 C 4.655250 2.566133 2.746468 1.526635 2.135859 13 H 4.983913 2.889566 3.119416 2.177477 3.055166 14 H 5.553487 3.489604 3.744273 2.157698 2.440712 15 H 4.672362 2.802623 2.452332 2.162193 2.490010 16 O 2.060250 2.302195 1.952516 3.040596 2.681914 17 O 2.498635 2.375391 1.287801 3.252029 3.216067 18 H 4.034416 2.800145 3.171481 3.432179 4.465777 19 O 2.370618 1.375583 2.248454 2.484116 3.305712 20 O 3.782266 2.316558 3.049866 2.744894 3.796921 11 12 13 14 15 11 H 0.000000 12 C 2.168318 0.000000 13 H 2.519502 1.087220 0.000000 14 H 2.512959 1.089458 1.762643 0.000000 15 H 3.070545 1.090136 1.768695 1.761990 0.000000 16 O 3.862835 3.970260 4.675032 4.694612 3.688448 17 O 4.228617 3.713080 4.248889 4.588894 3.162810 18 H 3.537179 3.515846 2.838863 4.456825 3.889542 19 O 2.623738 3.344837 3.225685 4.294105 3.737447 20 O 2.660627 3.074760 2.522612 3.940315 3.662399 16 17 18 19 20 16 O 0.000000 17 O 1.395917 0.000000 18 H 4.893060 4.366967 0.000000 19 O 3.428231 3.353204 1.862778 0.000000 20 O 4.580385 4.309025 0.963638 1.421087 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855333 -1.097342 1.198492 2 1 0 1.694977 -0.431352 2.044522 3 1 0 1.356346 -2.045202 1.396364 4 1 0 2.923553 -1.285024 1.103220 5 6 0 1.319189 -0.503935 -0.082174 6 1 0 1.523918 -1.159502 -0.934385 7 6 0 -0.190399 -0.173198 -0.124920 8 1 0 0.093374 0.726893 -1.030211 9 6 0 -0.805155 0.538632 1.057745 10 1 0 0.017821 1.020422 1.585900 11 1 0 -1.232610 -0.209395 1.729770 12 6 0 -1.840619 1.605415 0.710754 13 1 0 -2.720500 1.174086 0.239785 14 1 0 -2.159116 2.123688 1.614563 15 1 0 -1.410629 2.344779 0.034850 16 8 0 1.904838 0.764110 -0.302521 17 8 0 1.200428 1.275105 -1.393976 18 1 0 -2.474716 -1.082581 -1.464969 19 8 0 -0.823329 -1.286320 -0.627501 20 8 0 -2.237251 -1.177175 -0.535851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9741746 1.1970482 1.0558565 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 512.7575623063 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 = 512.7454128190 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010073 -0.001285 0.000958 Ang= 1.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.809994582 A.U. after 17 cycles NFock= 17 Conv=0.59D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000001097 -0.000008909 0.000014120 2 1 -0.000015505 -0.000002600 0.000002536 3 1 0.000009989 -0.000010218 -0.000001482 4 1 0.000009459 0.000012330 0.000005711 5 6 -0.000028649 0.000007957 0.000024166 6 1 0.000024240 -0.000026543 -0.000002981 7 6 0.000140117 0.000362565 0.000018261 8 1 -0.000090052 -0.000062807 0.000203517 9 6 -0.000032689 0.000014144 -0.000109237 10 1 0.000008821 -0.000017155 0.000013871 11 1 0.000033511 -0.000008808 0.000046140 12 6 -0.000236670 -0.000006011 -0.000012310 13 1 0.000146786 -0.000034509 -0.000042980 14 1 0.000055251 0.000033895 0.000033537 15 1 0.000026997 0.000023857 0.000024306 16 8 0.000103143 -0.000076321 0.000043199 17 8 -0.000047217 -0.000010806 -0.000078883 18 1 0.000129791 -0.000135265 0.000056396 19 8 -0.000456407 -0.000135944 -0.000334740 20 8 0.000220180 0.000081148 0.000096851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456407 RMS 0.000114184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342499 RMS 0.000063558 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08244 0.00156 0.00175 0.00256 0.00452 Eigenvalues --- 0.00472 0.00788 0.01252 0.02647 0.03040 Eigenvalues --- 0.03475 0.03500 0.03754 0.04297 0.04459 Eigenvalues --- 0.04513 0.04627 0.04971 0.06062 0.06973 Eigenvalues --- 0.07282 0.10340 0.10561 0.11287 0.11726 Eigenvalues --- 0.12084 0.12413 0.13907 0.15078 0.15282 Eigenvalues --- 0.15953 0.17227 0.17555 0.19138 0.19866 Eigenvalues --- 0.23522 0.25437 0.26409 0.27163 0.28264 Eigenvalues --- 0.29848 0.30131 0.32056 0.32258 0.32806 Eigenvalues --- 0.32871 0.33113 0.33183 0.33347 0.33431 Eigenvalues --- 0.33928 0.34040 0.45292 0.48910 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74048 -0.59151 -0.13723 0.11488 -0.08480 D25 D27 D26 A33 D34 1 0.07693 0.07534 0.07528 -0.06449 -0.06261 RFO step: Lambda0=2.227080189D-07 Lambda=-1.94990337D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01013247 RMS(Int)= 0.00016589 Iteration 2 RMS(Cart)= 0.00015884 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 0.00000 0.00000 2.05714 R2 2.05848 0.00000 0.00000 0.00001 0.00001 2.05849 R3 2.05746 0.00001 0.00000 0.00004 0.00004 2.05750 R4 2.85323 0.00002 0.00000 0.00011 0.00011 2.85334 R5 2.06832 0.00002 0.00000 0.00013 0.00013 2.06845 R6 2.92149 0.00004 0.00000 0.00004 0.00004 2.92153 R7 2.67213 -0.00004 0.00000 -0.00022 -0.00022 2.67191 R8 2.47131 -0.00019 0.00000 -0.00088 -0.00088 2.47043 R9 2.85550 -0.00003 0.00000 -0.00064 -0.00064 2.85486 R10 2.59948 0.00027 0.00000 0.00121 0.00121 2.60068 R11 2.43359 0.00003 0.00000 -0.00059 -0.00059 2.43300 R12 2.06003 0.00000 0.00000 0.00004 0.00004 2.06006 R13 2.06480 0.00002 0.00000 0.00008 0.00008 2.06489 R14 2.88492 0.00002 0.00000 0.00021 0.00021 2.88513 R15 2.05455 -0.00008 0.00000 -0.00037 -0.00037 2.05417 R16 2.05878 0.00003 0.00000 0.00004 0.00004 2.05882 R17 2.06006 0.00001 0.00000 0.00003 0.00003 2.06009 R18 2.63790 0.00007 0.00000 0.00087 0.00087 2.63877 R19 1.82101 -0.00009 0.00000 -0.00049 -0.00049 1.82052 R20 2.68547 -0.00034 0.00000 -0.00072 -0.00072 2.68475 A1 1.90043 0.00000 0.00000 0.00004 0.00004 1.90047 A2 1.89441 0.00000 0.00000 -0.00004 -0.00004 1.89437 A3 1.94599 -0.00001 0.00000 0.00002 0.00002 1.94601 A4 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A5 1.91071 0.00001 0.00000 0.00007 0.00007 1.91078 A6 1.91976 0.00000 0.00000 -0.00009 -0.00009 1.91967 A7 1.93757 -0.00001 0.00000 -0.00028 -0.00028 1.93729 A8 2.04235 0.00001 0.00000 -0.00020 -0.00019 2.04215 A9 1.91511 -0.00001 0.00000 0.00004 0.00004 1.91515 A10 1.86425 0.00001 0.00000 0.00014 0.00014 1.86439 A11 1.91593 0.00000 0.00000 -0.00007 -0.00006 1.91586 A12 1.78060 0.00000 0.00000 0.00041 0.00041 1.78100 A13 1.52528 0.00003 0.00000 0.00041 0.00041 1.52569 A14 2.06735 0.00002 0.00000 0.00095 0.00095 2.06830 A15 1.86113 -0.00003 0.00000 -0.00069 -0.00069 1.86044 A16 1.88163 -0.00001 0.00000 -0.00010 -0.00010 1.88152 A17 1.98654 0.00000 0.00000 -0.00034 -0.00034 1.98620 A18 2.07140 0.00000 0.00000 -0.00009 -0.00009 2.07131 A19 2.31185 0.00001 0.00000 0.00072 0.00072 2.31257 A20 1.85486 0.00002 0.00000 0.00026 0.00026 1.85512 A21 1.89445 -0.00001 0.00000 0.00066 0.00066 1.89511 A22 2.01222 -0.00003 0.00000 -0.00126 -0.00126 2.01096 A23 1.87541 -0.00002 0.00000 -0.00068 -0.00068 1.87473 A24 1.88950 0.00002 0.00000 0.00063 0.00063 1.89013 A25 1.93140 0.00002 0.00000 0.00039 0.00039 1.93179 A26 1.94997 -0.00011 0.00000 -0.00117 -0.00117 1.94880 A27 1.92000 -0.00002 0.00000 0.00008 0.00008 1.92008 A28 1.92551 -0.00001 0.00000 -0.00067 -0.00067 1.92485 A29 1.88757 0.00011 0.00000 0.00188 0.00188 1.88945 A30 1.89621 0.00004 0.00000 -0.00004 -0.00004 1.89617 A31 1.88287 0.00000 0.00000 0.00000 0.00000 1.88287 A32 1.81431 -0.00004 0.00000 0.00002 0.00002 1.81433 A33 1.62793 0.00001 0.00000 -0.00023 -0.00023 1.62770 A34 1.95205 0.00002 0.00000 0.00013 0.00013 1.95218 A35 1.76251 -0.00022 0.00000 -0.00283 -0.00283 1.75968 D1 3.09767 0.00000 0.00000 0.00330 0.00330 3.10097 D2 -1.03987 0.00001 0.00000 0.00310 0.00310 -1.03676 D3 0.97676 0.00001 0.00000 0.00354 0.00354 0.98030 D4 -1.08152 0.00000 0.00000 0.00341 0.00341 -1.07811 D5 1.06413 0.00001 0.00000 0.00321 0.00321 1.06734 D6 3.08076 0.00001 0.00000 0.00364 0.00364 3.08440 D7 0.99518 0.00001 0.00000 0.00340 0.00340 0.99857 D8 3.14083 0.00001 0.00000 0.00320 0.00320 -3.13916 D9 -1.12573 0.00001 0.00000 0.00363 0.00363 -1.12210 D10 2.69142 0.00000 0.00000 -0.00172 -0.00172 2.68970 D11 0.79115 -0.00001 0.00000 -0.00196 -0.00196 0.78919 D12 -1.60033 0.00001 0.00000 -0.00202 -0.00202 -1.60235 D13 -1.40886 0.00000 0.00000 -0.00212 -0.00212 -1.41097 D14 2.97406 -0.00001 0.00000 -0.00236 -0.00236 2.97171 D15 0.58258 0.00001 0.00000 -0.00241 -0.00241 0.58017 D16 0.60167 0.00001 0.00000 -0.00196 -0.00196 0.59971 D17 -1.29860 0.00000 0.00000 -0.00220 -0.00220 -1.30079 D18 2.59310 0.00002 0.00000 -0.00225 -0.00225 2.59085 D19 -3.00375 0.00004 0.00000 0.00143 0.00144 -3.00232 D20 1.14560 0.00005 0.00000 0.00180 0.00180 1.14739 D21 -0.82673 0.00004 0.00000 0.00146 0.00146 -0.82527 D22 -0.27242 0.00002 0.00000 0.00303 0.00303 -0.26940 D23 1.80618 0.00006 0.00000 0.00416 0.00416 1.81034 D24 -2.14074 0.00004 0.00000 0.00364 0.00364 -2.13710 D25 0.36122 0.00002 0.00000 0.00143 0.00143 0.36265 D26 -1.65129 0.00004 0.00000 0.00176 0.00176 -1.64953 D27 2.45445 0.00003 0.00000 0.00163 0.00163 2.45608 D28 -1.32957 -0.00003 0.00000 0.00063 0.00063 -1.32894 D29 2.94110 -0.00001 0.00000 0.00096 0.00096 2.94207 D30 0.76365 -0.00001 0.00000 0.00084 0.00084 0.76449 D31 2.66296 -0.00002 0.00000 0.00132 0.00132 2.66427 D32 0.65044 0.00001 0.00000 0.00165 0.00165 0.65209 D33 -1.52701 0.00000 0.00000 0.00152 0.00152 -1.52548 D34 2.99385 -0.00007 0.00000 -0.01668 -0.01668 2.97718 D35 -1.63845 -0.00005 0.00000 -0.01665 -0.01665 -1.65510 D36 0.60443 -0.00006 0.00000 -0.01726 -0.01726 0.58717 D37 -0.19732 -0.00001 0.00000 -0.00235 -0.00235 -0.19966 D38 1.13466 -0.00005 0.00000 -0.01210 -0.01210 1.12256 D39 -3.05188 0.00000 0.00000 -0.01044 -0.01044 -3.06233 D40 -0.97665 -0.00002 0.00000 -0.01080 -0.01080 -0.98746 D41 -3.07443 -0.00004 0.00000 -0.01212 -0.01212 -3.08655 D42 -0.97778 0.00001 0.00000 -0.01047 -0.01047 -0.98825 D43 1.09744 -0.00001 0.00000 -0.01083 -0.01083 1.08662 D44 -1.02343 -0.00004 0.00000 -0.01234 -0.01234 -1.03577 D45 1.07321 0.00001 0.00000 -0.01068 -0.01068 1.06253 D46 -3.13474 -0.00001 0.00000 -0.01104 -0.01105 3.13740 D47 0.60746 -0.00001 0.00000 0.00010 0.00010 0.60757 D48 1.92416 0.00022 0.00000 0.05116 0.05116 1.97532 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.072041 0.001800 NO RMS Displacement 0.010174 0.001200 NO Predicted change in Energy=-9.685569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874641 -1.050944 1.244643 2 1 0 1.703955 -0.358716 2.067269 3 1 0 1.395305 -2.000902 1.477899 4 1 0 2.946083 -1.220707 1.151692 5 6 0 1.322562 -0.513892 -0.054068 6 1 0 1.534641 -1.196901 -0.882692 7 6 0 -0.192711 -0.210735 -0.100769 8 1 0 0.070890 0.661837 -1.037866 9 6 0 -0.815703 0.530692 1.058744 10 1 0 0.000078 1.046230 1.565818 11 1 0 -1.226158 -0.200462 1.759396 12 6 0 -1.872513 1.564487 0.677464 13 1 0 -2.739754 1.099923 0.215196 14 1 0 -2.205526 2.101932 1.564721 15 1 0 -1.455131 2.292821 -0.018059 16 8 0 1.885690 0.754679 -0.323812 17 8 0 1.166116 1.214458 -1.428659 18 1 0 -2.477952 -1.258741 -1.375932 19 8 0 -0.807898 -1.352184 -0.561883 20 8 0 -2.221821 -1.273965 -0.447353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088589 0.000000 3 H 1.089308 1.771834 0.000000 4 H 1.088782 1.767538 1.766360 0.000000 5 C 1.509923 2.160928 2.136215 2.142257 0.000000 6 H 2.159273 3.071399 2.497643 2.476177 1.094576 7 C 2.605768 2.884376 2.866824 3.527142 1.546006 8 H 3.375942 3.653805 3.895296 4.074907 1.979111 9 C 3.126353 2.856019 3.387213 4.150551 2.627105 10 H 2.831127 2.264624 3.352522 3.740247 2.609018 11 H 3.256263 2.950490 3.192631 4.337949 3.143702 12 C 4.604708 4.292015 4.902176 5.585791 3.881147 13 H 5.194096 5.030343 5.320549 6.212173 4.379419 14 H 5.166318 4.646653 5.459557 6.144070 4.680856 15 H 4.884933 4.621587 5.366464 5.751859 3.948989 16 O 2.391747 2.643851 3.328644 2.683970 1.413912 17 O 3.574996 3.871131 4.340408 3.969448 2.213858 18 H 5.084846 5.491268 4.867985 5.984187 4.092192 19 O 3.248122 3.769459 3.071750 4.128680 2.345094 20 O 4.437746 4.751075 4.161565 5.409899 3.646235 6 7 8 9 10 6 H 0.000000 7 C 2.137211 0.000000 8 H 2.370981 1.307295 0.000000 9 C 3.503979 1.510729 2.280136 0.000000 10 H 3.658104 2.096341 2.632859 1.090139 0.000000 11 H 3.949117 2.127988 3.201651 1.092691 1.759366 12 C 4.654895 2.564917 2.744805 1.526746 2.136437 13 H 4.975059 2.881855 3.108345 2.176596 3.055118 14 H 5.555266 3.489085 3.745584 2.157873 2.445240 15 H 4.675948 2.805057 2.455373 2.161822 2.486019 16 O 2.060157 2.302503 1.952432 3.042886 2.685375 17 O 2.499708 2.375053 1.287489 3.253047 3.217893 18 H 4.043267 2.818987 3.209284 3.448592 4.484130 19 O 2.369497 1.376222 2.248357 2.484293 3.306407 20 O 3.782388 2.316865 3.058196 2.739029 3.791174 11 12 13 14 15 11 H 0.000000 12 C 2.168732 0.000000 13 H 2.523198 1.087022 0.000000 14 H 2.509598 1.089481 1.763700 0.000000 15 H 3.070544 1.090152 1.768522 1.762023 0.000000 16 O 3.864667 3.972711 4.669524 4.703158 3.690590 17 O 4.229499 3.713696 4.239245 4.595204 3.166006 18 H 3.537969 3.543107 2.857189 4.473900 3.937458 19 O 2.624832 3.343106 3.216947 4.290306 3.741753 20 O 2.648300 3.073116 2.518446 3.930062 3.673428 16 17 18 19 20 16 O 0.000000 17 O 1.396377 0.000000 18 H 4.919572 4.404398 0.000000 19 O 3.427968 3.351966 1.860239 0.000000 20 O 4.582827 4.316633 0.963377 1.420709 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848223 -1.105534 1.198473 2 1 0 1.685327 -0.442858 2.046619 3 1 0 1.347335 -2.053618 1.390410 4 1 0 2.916616 -1.294095 1.106663 5 6 0 1.317989 -0.506103 -0.081918 6 1 0 1.522507 -1.160207 -0.935392 7 6 0 -0.190214 -0.169393 -0.127591 8 1 0 0.099085 0.733718 -1.027433 9 6 0 -0.807009 0.538693 1.055829 10 1 0 0.015195 1.016468 1.588855 11 1 0 -1.238264 -0.210708 1.723954 12 6 0 -1.838938 1.608826 0.708137 13 1 0 -2.711890 1.181294 0.221528 14 1 0 -2.167867 2.117753 1.613548 15 1 0 -1.400858 2.355061 0.045076 16 8 0 1.909578 0.759945 -0.297079 17 8 0 1.208711 1.278068 -1.388043 18 1 0 -2.486374 -1.117744 -1.459869 19 8 0 -0.825279 -1.278502 -0.638036 20 8 0 -2.238149 -1.175010 -0.530784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751807 1.1972394 1.0549063 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 512.7388278165 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 = 512.7266953462 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000896 0.000831 0.000990 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 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) = -497.810005679 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000006695 0.000005920 -0.000001406 2 1 -0.000001721 -0.000001943 0.000002814 3 1 0.000003738 -0.000003055 -0.000002122 4 1 -0.000001510 0.000004639 0.000000534 5 6 0.000025545 0.000036263 -0.000011248 6 1 -0.000012000 -0.000005372 0.000002701 7 6 -0.000030695 -0.000137728 -0.000029184 8 1 0.000033103 0.000027580 -0.000025873 9 6 -0.000004083 0.000005393 0.000020073 10 1 0.000003813 0.000009722 -0.000018582 11 1 -0.000001488 0.000003982 -0.000003773 12 6 0.000052682 -0.000007737 0.000005241 13 1 -0.000029006 0.000042432 0.000013420 14 1 -0.000018143 -0.000016873 -0.000005312 15 1 -0.000005816 -0.000004570 -0.000000500 16 8 -0.000026703 -0.000019774 -0.000012978 17 8 -0.000033835 -0.000054231 0.000062805 18 1 -0.000037059 -0.000037914 0.000002702 19 8 0.000090378 0.000128208 0.000029396 20 8 -0.000000507 0.000025058 -0.000028710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137728 RMS 0.000034658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119013 RMS 0.000023245 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08244 0.00161 0.00169 0.00249 0.00402 Eigenvalues --- 0.00458 0.00797 0.01253 0.02647 0.03042 Eigenvalues --- 0.03475 0.03501 0.03756 0.04297 0.04459 Eigenvalues --- 0.04515 0.04627 0.04971 0.06062 0.06973 Eigenvalues --- 0.07282 0.10340 0.10560 0.11286 0.11728 Eigenvalues --- 0.12084 0.12413 0.13906 0.15077 0.15282 Eigenvalues --- 0.15951 0.17227 0.17551 0.19138 0.19865 Eigenvalues --- 0.23523 0.25439 0.26410 0.27163 0.28264 Eigenvalues --- 0.29840 0.30131 0.32052 0.32257 0.32805 Eigenvalues --- 0.32871 0.33113 0.33183 0.33348 0.33432 Eigenvalues --- 0.33928 0.34042 0.45289 0.48912 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74063 -0.59111 -0.13708 0.11468 -0.08484 D25 D27 D26 A33 D34 1 0.07658 0.07509 0.07482 -0.06445 -0.06069 RFO step: Lambda0=2.115210157D-08 Lambda=-1.46105937D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293904 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00000 0.00000 0.00000 0.00000 2.05713 R2 2.05849 0.00000 0.00000 -0.00001 -0.00001 2.05848 R3 2.05750 0.00000 0.00000 0.00001 0.00001 2.05751 R4 2.85334 -0.00001 0.00000 -0.00002 -0.00002 2.85333 R5 2.06845 0.00000 0.00000 0.00002 0.00002 2.06847 R6 2.92153 -0.00001 0.00000 0.00015 0.00015 2.92168 R7 2.67191 -0.00004 0.00000 -0.00022 -0.00022 2.67169 R8 2.47043 -0.00001 0.00000 -0.00078 -0.00078 2.46964 R9 2.85486 0.00002 0.00000 0.00011 0.00011 2.85498 R10 2.60068 -0.00012 0.00000 -0.00055 -0.00055 2.60014 R11 2.43300 -0.00006 0.00000 0.00055 0.00055 2.43355 R12 2.06006 0.00000 0.00000 0.00000 0.00000 2.06007 R13 2.06489 0.00000 0.00000 -0.00002 -0.00002 2.06487 R14 2.88513 0.00001 0.00000 -0.00008 -0.00008 2.88506 R15 2.05417 0.00000 0.00000 -0.00001 -0.00001 2.05417 R16 2.05882 -0.00001 0.00000 0.00000 0.00000 2.05882 R17 2.06009 -0.00001 0.00000 -0.00003 -0.00003 2.06006 R18 2.63877 -0.00003 0.00000 -0.00020 -0.00020 2.63857 R19 1.82052 0.00001 0.00000 -0.00009 -0.00009 1.82043 R20 2.68475 0.00003 0.00000 0.00038 0.00038 2.68513 A1 1.90047 0.00000 0.00000 0.00002 0.00002 1.90049 A2 1.89437 0.00000 0.00000 -0.00006 -0.00006 1.89431 A3 1.94601 0.00000 0.00000 0.00014 0.00014 1.94614 A4 1.89161 0.00000 0.00000 -0.00001 -0.00001 1.89160 A5 1.91078 0.00000 0.00000 0.00006 0.00006 1.91084 A6 1.91967 0.00000 0.00000 -0.00015 -0.00015 1.91952 A7 1.93729 0.00000 0.00000 -0.00003 -0.00003 1.93727 A8 2.04215 0.00001 0.00000 0.00011 0.00011 2.04226 A9 1.91515 0.00000 0.00000 -0.00005 -0.00005 1.91510 A10 1.86439 -0.00001 0.00000 -0.00004 -0.00004 1.86435 A11 1.91586 0.00001 0.00000 0.00012 0.00012 1.91598 A12 1.78100 0.00000 0.00000 -0.00011 -0.00011 1.78089 A13 1.52569 0.00001 0.00000 0.00027 0.00027 1.52595 A14 2.06830 -0.00003 0.00000 -0.00039 -0.00039 2.06791 A15 1.86044 -0.00001 0.00000 0.00000 0.00000 1.86044 A16 1.88152 0.00000 0.00000 -0.00021 -0.00021 1.88132 A17 1.98620 -0.00001 0.00000 0.00008 0.00008 1.98628 A18 2.07131 0.00003 0.00000 0.00024 0.00024 2.07155 A19 2.31257 -0.00002 0.00000 -0.00027 -0.00027 2.31230 A20 1.85512 -0.00003 0.00000 -0.00028 -0.00028 1.85483 A21 1.89511 -0.00002 0.00000 0.00016 0.00016 1.89527 A22 2.01096 0.00007 0.00000 0.00019 0.00019 2.01115 A23 1.87473 0.00002 0.00000 0.00007 0.00007 1.87480 A24 1.89013 -0.00003 0.00000 -0.00029 -0.00029 1.88984 A25 1.93179 -0.00002 0.00000 0.00012 0.00012 1.93191 A26 1.94880 0.00007 0.00000 0.00049 0.00049 1.94929 A27 1.92008 -0.00001 0.00000 -0.00014 -0.00014 1.91994 A28 1.92485 0.00000 0.00000 -0.00001 -0.00001 1.92484 A29 1.88945 -0.00004 0.00000 -0.00031 -0.00031 1.88915 A30 1.89617 -0.00002 0.00000 -0.00016 -0.00016 1.89601 A31 1.88287 0.00001 0.00000 0.00011 0.00011 1.88297 A32 1.81433 -0.00001 0.00000 0.00001 0.00001 1.81434 A33 1.62770 0.00003 0.00000 0.00008 0.00008 1.62778 A34 1.95218 0.00006 0.00000 -0.00020 -0.00020 1.95197 A35 1.75968 0.00006 0.00000 -0.00042 -0.00042 1.75926 D1 3.10097 0.00000 0.00000 0.00233 0.00233 3.10330 D2 -1.03676 0.00000 0.00000 0.00234 0.00234 -1.03442 D3 0.98030 0.00000 0.00000 0.00223 0.00223 0.98253 D4 -1.07811 0.00001 0.00000 0.00249 0.00249 -1.07563 D5 1.06734 0.00001 0.00000 0.00250 0.00250 1.06984 D6 3.08440 0.00000 0.00000 0.00239 0.00239 3.08679 D7 0.99857 0.00001 0.00000 0.00242 0.00242 1.00099 D8 -3.13916 0.00001 0.00000 0.00243 0.00243 -3.13672 D9 -1.12210 0.00000 0.00000 0.00232 0.00232 -1.11977 D10 2.68970 0.00000 0.00000 -0.00007 -0.00007 2.68963 D11 0.78919 0.00000 0.00000 0.00007 0.00007 0.78927 D12 -1.60235 -0.00001 0.00000 0.00010 0.00010 -1.60225 D13 -1.41097 0.00000 0.00000 -0.00006 -0.00006 -1.41103 D14 2.97171 0.00001 0.00000 0.00009 0.00009 2.97179 D15 0.58017 -0.00001 0.00000 0.00011 0.00011 0.58028 D16 0.59971 0.00000 0.00000 0.00001 0.00001 0.59972 D17 -1.30079 0.00001 0.00000 0.00015 0.00015 -1.30064 D18 2.59085 -0.00001 0.00000 0.00017 0.00017 2.59102 D19 -3.00232 0.00000 0.00000 -0.00002 -0.00002 -3.00233 D20 1.14739 0.00000 0.00000 -0.00003 -0.00003 1.14736 D21 -0.82527 0.00001 0.00000 0.00003 0.00003 -0.82524 D22 -0.26940 0.00001 0.00000 0.00014 0.00014 -0.26925 D23 1.81034 -0.00002 0.00000 -0.00020 -0.00020 1.81014 D24 -2.13710 0.00001 0.00000 0.00002 0.00002 -2.13708 D25 0.36265 0.00000 0.00000 0.00027 0.00027 0.36292 D26 -1.64953 0.00000 0.00000 0.00026 0.00026 -1.64927 D27 2.45608 -0.00001 0.00000 -0.00017 -0.00017 2.45590 D28 -1.32894 0.00001 0.00000 0.00023 0.00023 -1.32871 D29 2.94207 0.00001 0.00000 0.00021 0.00021 2.94228 D30 0.76449 -0.00001 0.00000 -0.00022 -0.00022 0.76427 D31 2.66427 -0.00001 0.00000 0.00010 0.00010 2.66437 D32 0.65209 0.00000 0.00000 0.00009 0.00009 0.65218 D33 -1.52548 -0.00002 0.00000 -0.00035 -0.00035 -1.52583 D34 2.97718 0.00000 0.00000 -0.00146 -0.00146 2.97572 D35 -1.65510 0.00000 0.00000 -0.00112 -0.00112 -1.65623 D36 0.58717 0.00002 0.00000 -0.00111 -0.00111 0.58606 D37 -0.19966 -0.00001 0.00000 -0.00015 -0.00015 -0.19981 D38 1.12256 0.00002 0.00000 -0.00140 -0.00140 1.12116 D39 -3.06233 0.00000 0.00000 -0.00155 -0.00155 -3.06388 D40 -0.98746 0.00000 0.00000 -0.00151 -0.00151 -0.98897 D41 -3.08655 0.00001 0.00000 -0.00184 -0.00184 -3.08839 D42 -0.98825 -0.00001 0.00000 -0.00200 -0.00200 -0.99025 D43 1.08662 -0.00001 0.00000 -0.00196 -0.00196 1.08466 D44 -1.03577 0.00000 0.00000 -0.00187 -0.00187 -1.03764 D45 1.06253 -0.00001 0.00000 -0.00202 -0.00202 1.06051 D46 3.13740 -0.00001 0.00000 -0.00198 -0.00198 3.13541 D47 0.60757 0.00001 0.00000 0.00014 0.00014 0.60770 D48 1.97532 0.00007 0.00000 0.01660 0.01660 1.99192 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.025216 0.001800 NO RMS Displacement 0.002940 0.001200 NO Predicted change in Energy=-7.199535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873921 -1.051425 1.244363 2 1 0 1.701201 -0.360674 2.067803 3 1 0 1.396100 -2.002583 1.475799 4 1 0 2.945772 -1.219100 1.152265 5 6 0 1.322382 -0.513599 -0.054248 6 1 0 1.534512 -1.196303 -0.883121 7 6 0 -0.192846 -0.209885 -0.101410 8 1 0 0.071013 0.662882 -1.037674 9 6 0 -0.815526 0.531376 1.058456 10 1 0 0.000665 1.046375 1.565424 11 1 0 -1.226207 -0.199745 1.758995 12 6 0 -1.871620 1.566101 0.677875 13 1 0 -2.738800 1.103049 0.213987 14 1 0 -2.205316 2.102021 1.565799 15 1 0 -1.453315 2.295483 -0.015970 16 8 0 1.885858 0.754880 -0.323088 17 8 0 1.166852 1.215394 -1.427865 18 1 0 -2.479581 -1.272085 -1.375437 19 8 0 -0.808128 -1.350716 -0.563061 20 8 0 -2.222144 -1.272539 -0.447142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088588 0.000000 3 H 1.089302 1.771841 0.000000 4 H 1.088788 1.767501 1.766353 0.000000 5 C 1.509915 2.161016 2.136247 2.142148 0.000000 6 H 2.159254 3.071484 2.496748 2.476887 1.094585 7 C 2.605920 2.883684 2.868118 3.527199 1.546086 8 H 3.375947 3.653651 3.895909 4.074546 1.979181 9 C 3.126171 2.854549 3.389161 4.149738 2.626924 10 H 2.830713 2.263624 3.354313 3.738547 2.608408 11 H 3.255918 2.948047 3.194827 4.337351 3.143511 12 C 4.604501 4.290619 4.904098 5.584770 3.881083 13 H 5.194288 5.029188 5.323017 6.211851 4.379349 14 H 5.166016 4.645186 5.461325 6.142846 4.680884 15 H 4.884745 4.620416 5.368231 5.750567 3.949291 16 O 2.391606 2.644791 3.328582 2.682663 1.413796 17 O 3.574803 3.871590 4.340414 3.968424 2.213691 18 H 5.085767 5.492314 4.866629 5.985527 4.095823 19 O 3.248037 3.768071 3.072539 4.129337 2.344937 20 O 4.437098 4.748588 4.162013 5.410020 3.646097 6 7 8 9 10 6 H 0.000000 7 C 2.137255 0.000000 8 H 2.371136 1.306879 0.000000 9 C 3.503894 1.510790 2.279694 0.000000 10 H 3.657549 2.096180 2.632135 1.090141 0.000000 11 H 3.949111 2.128155 3.201290 1.092681 1.759404 12 C 4.655031 2.565091 2.744583 1.526706 2.136190 13 H 4.975124 2.881867 3.107322 2.176906 3.055202 14 H 5.555400 3.489202 3.745779 2.157740 2.445555 15 H 4.676711 2.805878 2.456184 2.161767 2.484981 16 O 2.060144 2.302373 1.952629 3.042383 2.684288 17 O 2.499640 2.374801 1.287782 3.252613 3.216883 18 H 4.044881 2.824991 3.219272 3.456210 4.491719 19 O 2.369440 1.375933 2.247827 2.484279 3.306152 20 O 3.782639 2.316639 3.058292 2.738524 3.790602 11 12 13 14 15 11 H 0.000000 12 C 2.168776 0.000000 13 H 2.524333 1.087019 0.000000 14 H 2.508806 1.089483 1.763503 0.000000 15 H 3.070544 1.090137 1.768404 1.762080 0.000000 16 O 3.864108 3.972235 4.668741 4.703232 3.690238 17 O 4.229116 3.713414 4.238209 4.595612 3.166277 18 H 3.541966 3.555419 2.869621 4.484494 3.953343 19 O 2.625160 3.343465 3.217493 4.290172 3.743039 20 O 2.647606 3.073500 2.519413 3.929360 3.675294 16 17 18 19 20 16 O 0.000000 17 O 1.396272 0.000000 18 H 4.926773 4.414383 0.000000 19 O 3.427636 3.351620 1.860079 0.000000 20 O 4.582739 4.317050 0.963330 1.420912 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847375 -1.105272 1.199474 2 1 0 1.682503 -0.442989 2.047543 3 1 0 1.347901 -2.054227 1.390752 4 1 0 2.916190 -1.292011 1.108799 5 6 0 1.317714 -0.506622 -0.081511 6 1 0 1.522198 -1.161495 -0.934414 7 6 0 -0.190396 -0.169244 -0.127991 8 1 0 0.099219 0.732875 -1.028123 9 6 0 -0.806774 0.540190 1.054916 10 1 0 0.015894 1.018001 1.587196 11 1 0 -1.238308 -0.208294 1.723873 12 6 0 -1.837877 1.610881 0.706666 13 1 0 -2.710783 1.184403 0.219058 14 1 0 -2.167445 2.119433 1.612058 15 1 0 -1.398812 2.357209 0.044387 16 8 0 1.909763 0.758962 -0.297363 17 8 0 1.209495 1.276519 -1.388846 18 1 0 -2.488496 -1.133211 -1.458434 19 8 0 -0.825668 -1.278284 -0.637549 20 8 0 -2.238629 -1.174607 -0.528995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9749838 1.1974079 1.0548534 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 512.7421049773 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 = 512.7299792639 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000487 0.000022 0.000173 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.810006413 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000000696 -0.000002535 -0.000000629 2 1 0.000000927 -0.000000641 -0.000001112 3 1 -0.000003438 -0.000000071 0.000000581 4 1 -0.000000999 -0.000004030 -0.000000569 5 6 -0.000010697 -0.000010843 0.000002994 6 1 0.000001506 0.000001906 -0.000001463 7 6 0.000004931 -0.000000601 0.000016801 8 1 -0.000004340 -0.000005548 -0.000006854 9 6 0.000006675 -0.000003572 0.000005858 10 1 -0.000004082 -0.000002015 0.000005030 11 1 -0.000001511 -0.000001557 -0.000000818 12 6 -0.000000719 0.000002830 0.000000402 13 1 -0.000005279 -0.000007226 -0.000002522 14 1 0.000003044 0.000003201 -0.000001111 15 1 0.000000483 -0.000000654 -0.000002651 16 8 0.000002628 0.000005362 -0.000000594 17 8 0.000012119 0.000017180 -0.000013185 18 1 0.000005875 -0.000005435 -0.000004614 19 8 -0.000031289 -0.000007240 -0.000001735 20 8 0.000023469 0.000021489 0.000006191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031289 RMS 0.000007939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034847 RMS 0.000007189 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08250 0.00162 0.00192 0.00237 0.00357 Eigenvalues --- 0.00458 0.00769 0.01254 0.02647 0.03044 Eigenvalues --- 0.03476 0.03504 0.03757 0.04297 0.04459 Eigenvalues --- 0.04513 0.04627 0.04972 0.06062 0.06973 Eigenvalues --- 0.07282 0.10341 0.10561 0.11289 0.11730 Eigenvalues --- 0.12082 0.12413 0.13904 0.15077 0.15282 Eigenvalues --- 0.15948 0.17226 0.17536 0.19139 0.19865 Eigenvalues --- 0.23521 0.25436 0.26414 0.27154 0.28260 Eigenvalues --- 0.29821 0.30127 0.32057 0.32260 0.32805 Eigenvalues --- 0.32871 0.33112 0.33183 0.33348 0.33433 Eigenvalues --- 0.33928 0.34041 0.45284 0.48914 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74102 -0.59061 -0.13704 0.11465 -0.08475 D25 D27 D26 A33 D34 1 0.07690 0.07550 0.07510 -0.06470 -0.06074 RFO step: Lambda0=2.661367654D-11 Lambda=-8.67855158D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057058 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R2 2.05848 0.00000 0.00000 0.00000 0.00000 2.05849 R3 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R4 2.85333 0.00000 0.00000 0.00000 0.00000 2.85332 R5 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R6 2.92168 0.00000 0.00000 -0.00006 -0.00006 2.92162 R7 2.67169 0.00001 0.00000 0.00005 0.00005 2.67173 R8 2.46964 0.00002 0.00000 0.00008 0.00008 2.46973 R9 2.85498 0.00000 0.00000 0.00000 0.00000 2.85497 R10 2.60014 -0.00001 0.00000 0.00001 0.00001 2.60014 R11 2.43355 0.00001 0.00000 0.00004 0.00004 2.43359 R12 2.06007 0.00000 0.00000 0.00000 0.00000 2.06006 R13 2.06487 0.00000 0.00000 0.00002 0.00002 2.06489 R14 2.88506 0.00000 0.00000 0.00003 0.00003 2.88508 R15 2.05417 0.00001 0.00000 0.00000 0.00000 2.05417 R16 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R17 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R18 2.63857 0.00001 0.00000 0.00005 0.00005 2.63862 R19 1.82043 0.00000 0.00000 -0.00002 -0.00002 1.82041 R20 2.68513 -0.00003 0.00000 -0.00009 -0.00009 2.68505 A1 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A2 1.89431 0.00000 0.00000 0.00002 0.00002 1.89433 A3 1.94614 0.00000 0.00000 -0.00004 -0.00004 1.94610 A4 1.89160 0.00000 0.00000 0.00001 0.00001 1.89160 A5 1.91084 0.00000 0.00000 -0.00001 -0.00001 1.91082 A6 1.91952 0.00000 0.00000 0.00003 0.00003 1.91956 A7 1.93727 0.00000 0.00000 0.00001 0.00001 1.93727 A8 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04226 A9 1.91510 0.00000 0.00000 0.00000 0.00000 1.91511 A10 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A11 1.91598 0.00000 0.00000 -0.00003 -0.00003 1.91594 A12 1.78089 0.00000 0.00000 0.00003 0.00003 1.78092 A13 1.52595 0.00000 0.00000 0.00001 0.00001 1.52596 A14 2.06791 0.00001 0.00000 0.00007 0.00007 2.06798 A15 1.86044 0.00000 0.00000 -0.00002 -0.00002 1.86042 A16 1.88132 0.00001 0.00000 0.00011 0.00011 1.88142 A17 1.98628 0.00000 0.00000 -0.00005 -0.00005 1.98623 A18 2.07155 -0.00002 0.00000 -0.00009 -0.00009 2.07146 A19 2.31230 0.00001 0.00000 0.00000 0.00000 2.31230 A20 1.85483 0.00001 0.00000 0.00004 0.00004 1.85488 A21 1.89527 0.00001 0.00000 -0.00003 -0.00003 1.89524 A22 2.01115 -0.00002 0.00000 -0.00002 -0.00002 2.01114 A23 1.87480 0.00000 0.00000 -0.00004 -0.00004 1.87476 A24 1.88984 0.00001 0.00000 0.00006 0.00006 1.88991 A25 1.93191 0.00000 0.00000 -0.00002 -0.00002 1.93189 A26 1.94929 -0.00001 0.00000 -0.00006 -0.00006 1.94923 A27 1.91994 0.00000 0.00000 0.00000 0.00000 1.91995 A28 1.92484 0.00000 0.00000 -0.00001 -0.00001 1.92483 A29 1.88915 0.00000 0.00000 0.00010 0.00010 1.88924 A30 1.89601 0.00000 0.00000 -0.00001 -0.00001 1.89600 A31 1.88297 0.00000 0.00000 -0.00001 -0.00001 1.88296 A32 1.81434 0.00000 0.00000 0.00002 0.00002 1.81435 A33 1.62778 -0.00001 0.00000 -0.00001 -0.00001 1.62776 A34 1.95197 -0.00003 0.00000 -0.00011 -0.00011 1.95186 A35 1.75926 -0.00001 0.00000 -0.00016 -0.00016 1.75910 D1 3.10330 0.00000 0.00000 -0.00039 -0.00039 3.10291 D2 -1.03442 0.00000 0.00000 -0.00039 -0.00039 -1.03481 D3 0.98253 0.00000 0.00000 -0.00036 -0.00036 0.98218 D4 -1.07563 0.00000 0.00000 -0.00043 -0.00043 -1.07606 D5 1.06984 0.00000 0.00000 -0.00043 -0.00043 1.06941 D6 3.08679 0.00000 0.00000 -0.00040 -0.00040 3.08639 D7 1.00099 0.00000 0.00000 -0.00041 -0.00041 1.00058 D8 -3.13672 0.00000 0.00000 -0.00041 -0.00041 -3.13714 D9 -1.11977 0.00000 0.00000 -0.00038 -0.00038 -1.12015 D10 2.68963 0.00000 0.00000 0.00001 0.00001 2.68964 D11 0.78927 0.00000 0.00000 -0.00013 -0.00013 0.78914 D12 -1.60225 0.00000 0.00000 -0.00004 -0.00004 -1.60229 D13 -1.41103 0.00000 0.00000 0.00001 0.00001 -1.41102 D14 2.97179 0.00000 0.00000 -0.00012 -0.00012 2.97167 D15 0.58028 0.00000 0.00000 -0.00004 -0.00004 0.58024 D16 0.59972 0.00000 0.00000 -0.00001 -0.00001 0.59971 D17 -1.30064 -0.00001 0.00000 -0.00015 -0.00015 -1.30079 D18 2.59102 0.00000 0.00000 -0.00006 -0.00006 2.59096 D19 -3.00233 0.00000 0.00000 0.00002 0.00002 -3.00232 D20 1.14736 0.00000 0.00000 0.00003 0.00003 1.14739 D21 -0.82524 0.00000 0.00000 0.00003 0.00003 -0.82521 D22 -0.26925 0.00000 0.00000 -0.00003 -0.00003 -0.26928 D23 1.81014 0.00001 0.00000 0.00006 0.00006 1.81020 D24 -2.13708 -0.00001 0.00000 -0.00001 -0.00001 -2.13709 D25 0.36292 0.00000 0.00000 0.00048 0.00048 0.36340 D26 -1.64927 0.00000 0.00000 0.00052 0.00052 -1.64875 D27 2.45590 0.00001 0.00000 0.00058 0.00058 2.45649 D28 -1.32871 0.00000 0.00000 0.00038 0.00038 -1.32833 D29 2.94228 0.00000 0.00000 0.00042 0.00042 2.94270 D30 0.76427 0.00000 0.00000 0.00048 0.00048 0.76475 D31 2.66437 0.00001 0.00000 0.00043 0.00043 2.66480 D32 0.65218 0.00000 0.00000 0.00046 0.00046 0.65264 D33 -1.52583 0.00001 0.00000 0.00053 0.00053 -1.52530 D34 2.97572 0.00001 0.00000 0.00041 0.00041 2.97613 D35 -1.65623 0.00001 0.00000 0.00039 0.00039 -1.65584 D36 0.58606 0.00000 0.00000 0.00041 0.00041 0.58647 D37 -0.19981 0.00000 0.00000 0.00005 0.00005 -0.19976 D38 1.12116 0.00000 0.00000 0.00044 0.00044 1.12160 D39 -3.06388 0.00000 0.00000 0.00052 0.00052 -3.06336 D40 -0.98897 0.00000 0.00000 0.00050 0.00050 -0.98847 D41 -3.08839 0.00000 0.00000 0.00052 0.00052 -3.08787 D42 -0.99025 0.00000 0.00000 0.00060 0.00060 -0.98965 D43 1.08466 0.00000 0.00000 0.00059 0.00059 1.08524 D44 -1.03764 0.00000 0.00000 0.00051 0.00051 -1.03713 D45 1.06051 0.00000 0.00000 0.00059 0.00059 1.06109 D46 3.13541 0.00000 0.00000 0.00057 0.00057 3.13598 D47 0.60770 0.00000 0.00000 -0.00006 -0.00006 0.60764 D48 1.99192 0.00001 0.00000 0.00297 0.00297 1.99489 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003303 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-4.337945D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873827 -1.051568 1.244350 2 1 0 1.701578 -0.360609 2.067714 3 1 0 1.395487 -2.002425 1.475967 4 1 0 2.945569 -1.219863 1.152147 5 6 0 1.322394 -0.513585 -0.054240 6 1 0 1.534379 -1.196298 -0.883144 7 6 0 -0.192742 -0.209572 -0.101374 8 1 0 0.071279 0.663200 -1.037650 9 6 0 -0.815386 0.531619 1.058552 10 1 0 0.000750 1.046827 1.565391 11 1 0 -1.225764 -0.199584 1.759199 12 6 0 -1.871857 1.566014 0.678069 13 1 0 -2.739156 1.102561 0.214803 14 1 0 -2.205151 2.102294 1.565926 15 1 0 -1.454030 2.295148 -0.016329 16 8 0 1.886170 0.754790 -0.323069 17 8 0 1.167237 1.215535 -1.427829 18 1 0 -2.479360 -1.273833 -1.375989 19 8 0 -0.808229 -1.350262 -0.563114 20 8 0 -2.222201 -1.271478 -0.447630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089304 1.771839 0.000000 4 H 1.088787 1.767511 1.766357 0.000000 5 C 1.509914 2.160988 2.136240 2.142172 0.000000 6 H 2.159260 3.071465 2.496905 2.476777 1.094586 7 C 2.605885 2.883782 2.867890 3.527180 1.546053 8 H 3.375964 3.653675 3.895812 4.074639 1.979193 9 C 3.126158 2.854747 3.388742 4.149847 2.626948 10 H 2.831033 2.264071 3.354284 3.739066 2.608607 11 H 3.255520 2.947955 3.193965 4.336993 3.143289 12 C 4.604624 4.290970 4.903665 5.585111 3.881269 13 H 5.194213 5.029340 5.322287 6.211954 4.379554 14 H 5.166074 4.645451 5.460897 6.143115 4.680954 15 H 4.885125 4.621054 5.368037 5.751270 3.949550 16 O 2.391628 2.644623 3.328593 2.682880 1.413820 17 O 3.574852 3.871508 4.340437 3.968615 2.213747 18 H 5.085845 5.493024 4.866101 5.985336 4.096136 19 O 3.248010 3.768262 3.072382 4.129180 2.344896 20 O 4.437184 4.748966 4.161992 5.409973 3.645999 6 7 8 9 10 6 H 0.000000 7 C 2.137227 0.000000 8 H 2.371132 1.306924 0.000000 9 C 3.503895 1.510788 2.279814 0.000000 10 H 3.657725 2.096207 2.632103 1.090139 0.000000 11 H 3.948899 2.128137 3.201418 1.092691 1.759386 12 C 4.655126 2.565086 2.744912 1.526720 2.136247 13 H 4.975273 2.881994 3.108090 2.176874 3.055205 14 H 5.555425 3.489184 3.745895 2.157752 2.445406 15 H 4.676767 2.805656 2.456200 2.161775 2.485262 16 O 2.060142 2.302393 1.952650 3.042545 2.684469 17 O 2.499683 2.374859 1.287803 3.252787 3.216911 18 H 4.044628 2.825937 3.220611 3.457667 4.493120 19 O 2.369375 1.375936 2.247832 2.484216 3.306209 20 O 3.782489 2.316515 3.057966 2.738407 3.790555 11 12 13 14 15 11 H 0.000000 12 C 2.168782 0.000000 13 H 2.524102 1.087019 0.000000 14 H 2.509022 1.089482 1.763564 0.000000 15 H 3.070552 1.090139 1.768399 1.762075 0.000000 16 O 3.864039 3.972798 4.669463 4.703507 3.691033 17 O 4.229203 3.713991 4.239211 4.595858 3.166849 18 H 3.543292 3.557098 2.871474 4.486456 3.954441 19 O 2.625173 3.343128 3.217137 4.290028 3.742331 20 O 2.648006 3.072670 2.518357 3.928999 3.673817 16 17 18 19 20 16 O 0.000000 17 O 1.396297 0.000000 18 H 4.927657 4.415576 0.000000 19 O 3.427630 3.351643 1.859916 0.000000 20 O 4.582575 4.316748 0.963321 1.420866 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847421 -1.105145 1.199579 2 1 0 1.682911 -0.442607 2.047519 3 1 0 1.347600 -2.053864 1.391140 4 1 0 2.916150 -1.292319 1.108793 5 6 0 1.317764 -0.506560 -0.081436 6 1 0 1.522217 -1.161486 -0.934307 7 6 0 -0.190307 -0.169155 -0.127908 8 1 0 0.099313 0.732929 -1.028140 9 6 0 -0.806773 0.540215 1.054988 10 1 0 0.015763 1.018437 1.587098 11 1 0 -1.237875 -0.208369 1.724126 12 6 0 -1.838449 1.610367 0.706716 13 1 0 -2.711412 1.183267 0.219755 14 1 0 -2.167694 2.119303 1.612007 15 1 0 -1.399993 2.356490 0.043797 16 8 0 1.909889 0.758996 -0.297404 17 8 0 1.209608 1.276552 -1.388911 18 1 0 -2.488160 -1.135692 -1.458920 19 8 0 -0.825587 -1.278206 -0.637442 20 8 0 -2.238505 -1.174145 -0.529306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751899 1.1972742 1.0548715 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 512.7416570393 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 = 512.7295324151 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000021 -0.000038 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.810006442 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000000758 -0.000001045 -0.000000057 2 1 0.000000668 -0.000000673 0.000000224 3 1 -0.000001628 -0.000000240 0.000000399 4 1 -0.000000863 -0.000002426 -0.000000196 5 6 0.000001186 0.000000723 -0.000001758 6 1 -0.000000236 0.000000200 -0.000000242 7 6 -0.000005076 -0.000007650 -0.000002308 8 1 -0.000000548 -0.000000955 0.000000012 9 6 0.000000570 -0.000000028 0.000001221 10 1 0.000000931 -0.000000313 0.000000474 11 1 -0.000000741 -0.000000082 -0.000001088 12 6 0.000003459 0.000001386 -0.000000504 13 1 -0.000001500 0.000004279 0.000003091 14 1 0.000000555 0.000001334 -0.000000774 15 1 0.000000888 0.000000280 -0.000000500 16 8 -0.000004359 0.000001393 -0.000002257 17 8 0.000005317 -0.000000786 0.000004062 18 1 -0.000001782 0.000000577 -0.000001352 19 8 0.000018267 0.000001886 0.000002919 20 8 -0.000014350 0.000002139 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018267 RMS 0.000003642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014807 RMS 0.000002238 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08254 0.00146 0.00169 0.00267 0.00313 Eigenvalues --- 0.00464 0.00690 0.01256 0.02648 0.03046 Eigenvalues --- 0.03479 0.03512 0.03757 0.04298 0.04459 Eigenvalues --- 0.04515 0.04627 0.04976 0.06066 0.06976 Eigenvalues --- 0.07282 0.10343 0.10563 0.11291 0.11736 Eigenvalues --- 0.12082 0.12415 0.13904 0.15081 0.15282 Eigenvalues --- 0.15949 0.17232 0.17530 0.19146 0.19866 Eigenvalues --- 0.23519 0.25433 0.26416 0.27145 0.28257 Eigenvalues --- 0.29811 0.30124 0.32066 0.32266 0.32805 Eigenvalues --- 0.32871 0.33112 0.33183 0.33349 0.33433 Eigenvalues --- 0.33928 0.34041 0.45340 0.48915 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74120 -0.59037 -0.13700 0.11465 -0.08475 D25 D27 D26 A33 R6 1 0.07747 0.07617 0.07571 -0.06476 0.06043 RFO step: Lambda0=2.415199984D-11 Lambda=-1.47793060D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028633 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R3 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R4 2.85332 0.00000 0.00000 0.00000 0.00000 2.85333 R5 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R6 2.92162 0.00000 0.00000 0.00001 0.00001 2.92163 R7 2.67173 0.00000 0.00000 -0.00001 -0.00001 2.67172 R8 2.46973 0.00000 0.00000 0.00001 0.00001 2.46974 R9 2.85497 0.00000 0.00000 0.00002 0.00002 2.85499 R10 2.60014 0.00000 0.00000 -0.00005 -0.00005 2.60010 R11 2.43359 0.00000 0.00000 -0.00003 -0.00003 2.43356 R12 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R13 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R14 2.88508 0.00000 0.00000 0.00000 0.00000 2.88508 R15 2.05417 0.00000 0.00000 0.00000 0.00000 2.05416 R16 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R17 2.06006 0.00000 0.00000 0.00000 0.00000 2.06007 R18 2.63862 0.00000 0.00000 -0.00002 -0.00002 2.63860 R19 1.82041 0.00000 0.00000 0.00000 0.00000 1.82041 R20 2.68505 0.00001 0.00000 0.00008 0.00008 2.68512 A1 1.90049 0.00000 0.00000 0.00000 0.00000 1.90048 A2 1.89433 0.00000 0.00000 0.00000 0.00000 1.89433 A3 1.94610 0.00000 0.00000 -0.00002 -0.00002 1.94608 A4 1.89160 0.00000 0.00000 0.00000 0.00000 1.89160 A5 1.91082 0.00000 0.00000 0.00001 0.00001 1.91083 A6 1.91956 0.00000 0.00000 0.00002 0.00002 1.91957 A7 1.93727 0.00000 0.00000 0.00001 0.00001 1.93728 A8 2.04226 0.00000 0.00000 0.00000 0.00000 2.04225 A9 1.91511 0.00000 0.00000 -0.00001 -0.00001 1.91510 A10 1.86435 0.00000 0.00000 0.00001 0.00001 1.86435 A11 1.91594 0.00000 0.00000 0.00000 0.00000 1.91595 A12 1.78092 0.00000 0.00000 -0.00001 -0.00001 1.78091 A13 1.52596 0.00000 0.00000 -0.00001 -0.00001 1.52595 A14 2.06798 0.00000 0.00000 -0.00004 -0.00004 2.06794 A15 1.86042 0.00000 0.00000 0.00002 0.00002 1.86043 A16 1.88142 0.00000 0.00000 -0.00003 -0.00003 1.88139 A17 1.98623 0.00000 0.00000 0.00003 0.00003 1.98626 A18 2.07146 0.00000 0.00000 0.00002 0.00002 2.07149 A19 2.31230 0.00000 0.00000 0.00000 0.00000 2.31230 A20 1.85488 0.00000 0.00000 -0.00002 -0.00002 1.85485 A21 1.89524 0.00000 0.00000 0.00000 0.00000 1.89524 A22 2.01114 0.00001 0.00000 0.00004 0.00004 2.01118 A23 1.87476 0.00000 0.00000 0.00000 0.00000 1.87476 A24 1.88991 0.00000 0.00000 -0.00002 -0.00002 1.88988 A25 1.93189 0.00000 0.00000 0.00001 0.00001 1.93190 A26 1.94923 0.00000 0.00000 0.00004 0.00004 1.94926 A27 1.91995 0.00000 0.00000 -0.00001 -0.00001 1.91994 A28 1.92483 0.00000 0.00000 0.00000 0.00000 1.92483 A29 1.88924 0.00000 0.00000 -0.00002 -0.00002 1.88922 A30 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A31 1.88296 0.00000 0.00000 -0.00001 -0.00001 1.88295 A32 1.81435 0.00000 0.00000 0.00000 0.00000 1.81435 A33 1.62776 0.00000 0.00000 0.00000 0.00000 1.62777 A34 1.95186 0.00000 0.00000 -0.00005 -0.00005 1.95181 A35 1.75910 0.00000 0.00000 -0.00004 -0.00004 1.75906 D1 3.10291 0.00000 0.00000 -0.00050 -0.00050 3.10241 D2 -1.03481 0.00000 0.00000 -0.00049 -0.00049 -1.03530 D3 0.98218 0.00000 0.00000 -0.00050 -0.00050 0.98167 D4 -1.07606 0.00000 0.00000 -0.00051 -0.00051 -1.07657 D5 1.06941 0.00000 0.00000 -0.00050 -0.00050 1.06891 D6 3.08639 0.00000 0.00000 -0.00052 -0.00052 3.08588 D7 1.00058 0.00000 0.00000 -0.00050 -0.00050 1.00009 D8 -3.13714 0.00000 0.00000 -0.00048 -0.00048 -3.13762 D9 -1.12015 0.00000 0.00000 -0.00050 -0.00050 -1.12065 D10 2.68964 0.00000 0.00000 0.00001 0.00001 2.68965 D11 0.78914 0.00000 0.00000 0.00005 0.00005 0.78919 D12 -1.60229 0.00000 0.00000 0.00004 0.00004 -1.60225 D13 -1.41102 0.00000 0.00000 0.00002 0.00002 -1.41099 D14 2.97167 0.00000 0.00000 0.00007 0.00007 2.97174 D15 0.58024 0.00000 0.00000 0.00006 0.00006 0.58029 D16 0.59971 0.00000 0.00000 0.00002 0.00002 0.59973 D17 -1.30079 0.00000 0.00000 0.00007 0.00007 -1.30072 D18 2.59096 0.00000 0.00000 0.00006 0.00006 2.59102 D19 -3.00232 0.00000 0.00000 -0.00001 -0.00001 -3.00232 D20 1.14739 0.00000 0.00000 -0.00002 -0.00002 1.14738 D21 -0.82521 0.00000 0.00000 -0.00002 -0.00002 -0.82523 D22 -0.26928 0.00000 0.00000 -0.00003 -0.00003 -0.26932 D23 1.81020 0.00000 0.00000 -0.00009 -0.00009 1.81011 D24 -2.13709 0.00000 0.00000 -0.00005 -0.00005 -2.13714 D25 0.36340 0.00000 0.00000 -0.00021 -0.00021 0.36319 D26 -1.64875 0.00000 0.00000 -0.00020 -0.00020 -1.64895 D27 2.45649 0.00000 0.00000 -0.00023 -0.00023 2.45625 D28 -1.32833 0.00000 0.00000 -0.00016 -0.00016 -1.32849 D29 2.94270 0.00000 0.00000 -0.00015 -0.00015 2.94255 D30 0.76475 0.00000 0.00000 -0.00018 -0.00018 0.76457 D31 2.66480 0.00000 0.00000 -0.00020 -0.00020 2.66459 D32 0.65264 0.00000 0.00000 -0.00019 -0.00019 0.65245 D33 -1.52530 0.00000 0.00000 -0.00023 -0.00023 -1.52553 D34 2.97613 0.00000 0.00000 0.00029 0.00029 2.97642 D35 -1.65584 0.00000 0.00000 0.00029 0.00029 -1.65555 D36 0.58647 0.00000 0.00000 0.00031 0.00031 0.58678 D37 -0.19976 0.00000 0.00000 0.00003 0.00003 -0.19974 D38 1.12160 0.00000 0.00000 0.00056 0.00056 1.12216 D39 -3.06336 0.00000 0.00000 0.00056 0.00056 -3.06281 D40 -0.98847 0.00000 0.00000 0.00054 0.00054 -0.98794 D41 -3.08787 0.00000 0.00000 0.00054 0.00054 -3.08733 D42 -0.98965 0.00000 0.00000 0.00054 0.00054 -0.98911 D43 1.08524 0.00000 0.00000 0.00051 0.00051 1.08576 D44 -1.03713 0.00000 0.00000 0.00053 0.00053 -1.03660 D45 1.06109 0.00000 0.00000 0.00053 0.00053 1.06162 D46 3.13598 0.00000 0.00000 0.00050 0.00050 3.13649 D47 0.60764 0.00000 0.00000 0.00000 0.00000 0.60765 D48 1.99489 0.00000 0.00000 0.00066 0.00066 1.99555 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-7.377577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5461 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4138 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3069 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5108 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3759 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2878 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5267 -DE/DX = 0.0 ! ! R15 R(12,13) 1.087 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3963 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9633 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.537 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5036 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3808 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4821 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9825 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9977 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.0126 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.7275 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8193 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.7755 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.0392 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.4311 -DE/DX = 0.0 ! ! A14 A(5,7,9) 118.4867 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.5941 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.7975 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.8026 -DE/DX = 0.0 ! ! A18 A(9,7,19) 118.6862 -DE/DX = 0.0 ! ! A19 A(7,8,17) 132.485 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.2765 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.5894 -DE/DX = 0.0 ! ! A22 A(7,9,12) 115.2296 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.4161 -DE/DX = 0.0 ! ! A24 A(10,9,12) 108.2837 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.6892 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6824 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.0049 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.2845 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2455 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.6328 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.8859 -DE/DX = 0.0 ! ! A32 A(5,16,17) 103.9549 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.264 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.8334 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.789 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.7835 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.2903 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 56.2745 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.6537 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.2725 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 176.8373 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.3291 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.7447 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.1799 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 154.1049 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 45.2143 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -91.8046 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -80.8453 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 170.2642 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 33.2452 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.3607 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -74.5298 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 148.4512 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -172.02 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 65.7406 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.2813 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -15.4287 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 103.7168 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -122.4462 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 20.8215 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -94.4665 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 140.7463 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -76.1078 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 168.6042 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 43.817 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 152.6817 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 37.3937 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -87.3935 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 170.5198 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -94.8724 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 33.6024 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -11.4455 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 64.2628 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -175.5178 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -56.6354 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -176.922 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -56.7026 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 62.1799 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -59.4232 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 60.7962 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.6786 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.8154 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 114.2986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873827 -1.051568 1.244350 2 1 0 1.701578 -0.360609 2.067714 3 1 0 1.395487 -2.002425 1.475967 4 1 0 2.945569 -1.219863 1.152147 5 6 0 1.322394 -0.513585 -0.054240 6 1 0 1.534379 -1.196298 -0.883144 7 6 0 -0.192742 -0.209572 -0.101374 8 1 0 0.071279 0.663200 -1.037650 9 6 0 -0.815386 0.531619 1.058552 10 1 0 0.000750 1.046827 1.565391 11 1 0 -1.225764 -0.199584 1.759199 12 6 0 -1.871857 1.566014 0.678069 13 1 0 -2.739156 1.102561 0.214803 14 1 0 -2.205151 2.102294 1.565926 15 1 0 -1.454030 2.295148 -0.016329 16 8 0 1.886170 0.754790 -0.323069 17 8 0 1.167237 1.215535 -1.427829 18 1 0 -2.479360 -1.273833 -1.375989 19 8 0 -0.808229 -1.350262 -0.563114 20 8 0 -2.222201 -1.271478 -0.447630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089304 1.771839 0.000000 4 H 1.088787 1.767511 1.766357 0.000000 5 C 1.509914 2.160988 2.136240 2.142172 0.000000 6 H 2.159260 3.071465 2.496905 2.476777 1.094586 7 C 2.605885 2.883782 2.867890 3.527180 1.546053 8 H 3.375964 3.653675 3.895812 4.074639 1.979193 9 C 3.126158 2.854747 3.388742 4.149847 2.626948 10 H 2.831033 2.264071 3.354284 3.739066 2.608607 11 H 3.255520 2.947955 3.193965 4.336993 3.143289 12 C 4.604624 4.290970 4.903665 5.585111 3.881269 13 H 5.194213 5.029340 5.322287 6.211954 4.379554 14 H 5.166074 4.645451 5.460897 6.143115 4.680954 15 H 4.885125 4.621054 5.368037 5.751270 3.949550 16 O 2.391628 2.644623 3.328593 2.682880 1.413820 17 O 3.574852 3.871508 4.340437 3.968615 2.213747 18 H 5.085845 5.493024 4.866101 5.985336 4.096136 19 O 3.248010 3.768262 3.072382 4.129180 2.344896 20 O 4.437184 4.748966 4.161992 5.409973 3.645999 6 7 8 9 10 6 H 0.000000 7 C 2.137227 0.000000 8 H 2.371132 1.306924 0.000000 9 C 3.503895 1.510788 2.279814 0.000000 10 H 3.657725 2.096207 2.632103 1.090139 0.000000 11 H 3.948899 2.128137 3.201418 1.092691 1.759386 12 C 4.655126 2.565086 2.744912 1.526720 2.136247 13 H 4.975273 2.881994 3.108090 2.176874 3.055205 14 H 5.555425 3.489184 3.745895 2.157752 2.445406 15 H 4.676767 2.805656 2.456200 2.161775 2.485262 16 O 2.060142 2.302393 1.952650 3.042545 2.684469 17 O 2.499683 2.374859 1.287803 3.252787 3.216911 18 H 4.044628 2.825937 3.220611 3.457667 4.493120 19 O 2.369375 1.375936 2.247832 2.484216 3.306209 20 O 3.782489 2.316515 3.057966 2.738407 3.790555 11 12 13 14 15 11 H 0.000000 12 C 2.168782 0.000000 13 H 2.524102 1.087019 0.000000 14 H 2.509022 1.089482 1.763564 0.000000 15 H 3.070552 1.090139 1.768399 1.762075 0.000000 16 O 3.864039 3.972798 4.669463 4.703507 3.691033 17 O 4.229203 3.713991 4.239211 4.595858 3.166849 18 H 3.543292 3.557098 2.871474 4.486456 3.954441 19 O 2.625173 3.343128 3.217137 4.290028 3.742331 20 O 2.648006 3.072670 2.518357 3.928999 3.673817 16 17 18 19 20 16 O 0.000000 17 O 1.396297 0.000000 18 H 4.927657 4.415576 0.000000 19 O 3.427630 3.351643 1.859916 0.000000 20 O 4.582575 4.316748 0.963321 1.420866 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847421 -1.105145 1.199579 2 1 0 1.682911 -0.442607 2.047519 3 1 0 1.347600 -2.053864 1.391140 4 1 0 2.916150 -1.292319 1.108793 5 6 0 1.317764 -0.506560 -0.081436 6 1 0 1.522217 -1.161486 -0.934307 7 6 0 -0.190307 -0.169155 -0.127908 8 1 0 0.099313 0.732929 -1.028140 9 6 0 -0.806773 0.540215 1.054988 10 1 0 0.015763 1.018437 1.587098 11 1 0 -1.237875 -0.208369 1.724126 12 6 0 -1.838449 1.610367 0.706716 13 1 0 -2.711412 1.183267 0.219755 14 1 0 -2.167694 2.119303 1.612007 15 1 0 -1.399993 2.356490 0.043797 16 8 0 1.909889 0.758996 -0.297404 17 8 0 1.209608 1.276552 -1.388911 18 1 0 -2.488160 -1.135692 -1.458920 19 8 0 -0.825587 -1.278206 -0.637442 20 8 0 -2.238505 -1.174145 -0.529306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751899 1.1972742 1.0548715 ********************************************************************** 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 -- -19.35945 -19.33950 -19.31656 -19.30254 -10.37327 Alpha occ. eigenvalues -- -10.35922 -10.30271 -10.29175 -10.28034 -1.27930 Alpha occ. eigenvalues -- -1.24443 -1.06364 -0.98307 -0.90266 -0.85544 Alpha occ. eigenvalues -- -0.79662 -0.74113 -0.68199 -0.65285 -0.63559 Alpha occ. eigenvalues -- -0.60491 -0.57954 -0.56237 -0.53754 -0.52902 Alpha occ. eigenvalues -- -0.51727 -0.49173 -0.49003 -0.48062 -0.46107 Alpha occ. eigenvalues -- -0.45348 -0.43885 -0.43342 -0.41348 -0.40435 Alpha occ. eigenvalues -- -0.33686 -0.30847 Alpha virt. eigenvalues -- 0.02567 0.03325 0.03573 0.04568 0.05111 Alpha virt. eigenvalues -- 0.05444 0.05862 0.06472 0.07283 0.07585 Alpha virt. eigenvalues -- 0.08231 0.08557 0.09863 0.10089 0.10919 Alpha virt. eigenvalues -- 0.11447 0.11809 0.12379 0.12864 0.13207 Alpha virt. eigenvalues -- 0.13582 0.14121 0.14378 0.14776 0.14998 Alpha virt. eigenvalues -- 0.15591 0.15753 0.16589 0.16880 0.17619 Alpha virt. eigenvalues -- 0.18318 0.18724 0.19334 0.19838 0.20073 Alpha virt. eigenvalues -- 0.21027 0.21233 0.22177 0.22471 0.23302 Alpha virt. eigenvalues -- 0.23802 0.24324 0.24763 0.25161 0.25626 Alpha virt. eigenvalues -- 0.25969 0.26514 0.27120 0.28048 0.28456 Alpha virt. eigenvalues -- 0.28696 0.28998 0.29434 0.29973 0.30547 Alpha virt. eigenvalues -- 0.31487 0.31894 0.32237 0.32866 0.33410 Alpha virt. eigenvalues -- 0.33763 0.34133 0.34627 0.35319 0.36152 Alpha virt. eigenvalues -- 0.36722 0.37059 0.37459 0.37894 0.38085 Alpha virt. eigenvalues -- 0.38360 0.39479 0.39590 0.40364 0.40495 Alpha virt. eigenvalues -- 0.40988 0.41400 0.41510 0.42132 0.42178 Alpha virt. eigenvalues -- 0.42355 0.43065 0.43983 0.44536 0.45027 Alpha virt. eigenvalues -- 0.45765 0.45894 0.46112 0.46832 0.47058 Alpha virt. eigenvalues -- 0.47525 0.48231 0.49374 0.49844 0.50372 Alpha virt. eigenvalues -- 0.50752 0.51201 0.52121 0.52248 0.53063 Alpha virt. eigenvalues -- 0.53640 0.54147 0.54915 0.55350 0.55677 Alpha virt. eigenvalues -- 0.56315 0.56508 0.57403 0.57708 0.58733 Alpha virt. eigenvalues -- 0.58957 0.60156 0.60293 0.62258 0.62583 Alpha virt. eigenvalues -- 0.62723 0.63115 0.63816 0.64561 0.65547 Alpha virt. eigenvalues -- 0.66131 0.67749 0.68686 0.69328 0.70035 Alpha virt. eigenvalues -- 0.70469 0.71020 0.71742 0.72177 0.72871 Alpha virt. eigenvalues -- 0.73275 0.74476 0.76225 0.76344 0.77139 Alpha virt. eigenvalues -- 0.77731 0.78080 0.79098 0.79192 0.79679 Alpha virt. eigenvalues -- 0.80969 0.81568 0.82093 0.82740 0.82869 Alpha virt. eigenvalues -- 0.83471 0.84471 0.85536 0.85840 0.86703 Alpha virt. eigenvalues -- 0.87028 0.87799 0.88291 0.88783 0.89422 Alpha virt. eigenvalues -- 0.90388 0.90549 0.91238 0.91801 0.92673 Alpha virt. eigenvalues -- 0.93119 0.93919 0.94486 0.94944 0.95393 Alpha virt. eigenvalues -- 0.96204 0.96527 0.97346 0.97968 0.98983 Alpha virt. eigenvalues -- 0.99328 0.99830 1.00991 1.01170 1.01893 Alpha virt. eigenvalues -- 1.02797 1.04302 1.04686 1.05011 1.05152 Alpha virt. eigenvalues -- 1.05642 1.06693 1.06849 1.07535 1.08245 Alpha virt. eigenvalues -- 1.09101 1.10336 1.11257 1.11348 1.12282 Alpha virt. eigenvalues -- 1.13414 1.13888 1.14649 1.15299 1.15847 Alpha virt. eigenvalues -- 1.16219 1.17381 1.17503 1.18892 1.18998 Alpha virt. eigenvalues -- 1.20097 1.20786 1.21194 1.21926 1.22524 Alpha virt. eigenvalues -- 1.24039 1.24251 1.24676 1.26269 1.26903 Alpha virt. eigenvalues -- 1.27495 1.28998 1.29210 1.29302 1.30097 Alpha virt. eigenvalues -- 1.30800 1.32631 1.33249 1.34042 1.34853 Alpha virt. eigenvalues -- 1.35320 1.36515 1.37641 1.38228 1.38580 Alpha virt. eigenvalues -- 1.39676 1.40158 1.41314 1.42441 1.43389 Alpha virt. eigenvalues -- 1.44175 1.44758 1.45930 1.46387 1.47743 Alpha virt. eigenvalues -- 1.48257 1.48811 1.48883 1.49890 1.50372 Alpha virt. eigenvalues -- 1.51112 1.52338 1.52842 1.54852 1.55185 Alpha virt. eigenvalues -- 1.55749 1.56751 1.57211 1.57544 1.58490 Alpha virt. eigenvalues -- 1.59357 1.59856 1.60176 1.60526 1.61501 Alpha virt. eigenvalues -- 1.62364 1.63020 1.63490 1.63874 1.64354 Alpha virt. eigenvalues -- 1.65128 1.66196 1.66968 1.67669 1.68432 Alpha virt. eigenvalues -- 1.69481 1.70327 1.70580 1.71829 1.73105 Alpha virt. eigenvalues -- 1.73689 1.75016 1.75979 1.76512 1.77287 Alpha virt. eigenvalues -- 1.77711 1.78649 1.79007 1.81525 1.82218 Alpha virt. eigenvalues -- 1.82441 1.83481 1.84277 1.85368 1.86373 Alpha virt. eigenvalues -- 1.86753 1.86872 1.89218 1.89891 1.90907 Alpha virt. eigenvalues -- 1.92682 1.93141 1.93678 1.94516 1.95350 Alpha virt. eigenvalues -- 1.96045 1.96948 1.98655 1.98817 2.00290 Alpha virt. eigenvalues -- 2.01431 2.02674 2.04145 2.04511 2.06442 Alpha virt. eigenvalues -- 2.07519 2.08755 2.10344 2.10893 2.12115 Alpha virt. eigenvalues -- 2.12702 2.13499 2.14575 2.15412 2.16781 Alpha virt. eigenvalues -- 2.17640 2.19513 2.20285 2.21108 2.21871 Alpha virt. eigenvalues -- 2.22683 2.24246 2.24926 2.26293 2.28229 Alpha virt. eigenvalues -- 2.29543 2.30935 2.31213 2.32181 2.32762 Alpha virt. eigenvalues -- 2.33163 2.34206 2.36285 2.36631 2.37456 Alpha virt. eigenvalues -- 2.40083 2.41518 2.42209 2.42653 2.45454 Alpha virt. eigenvalues -- 2.46171 2.47742 2.48636 2.50927 2.52649 Alpha virt. eigenvalues -- 2.53866 2.54094 2.57039 2.57782 2.59268 Alpha virt. eigenvalues -- 2.61234 2.62680 2.66492 2.67177 2.68443 Alpha virt. eigenvalues -- 2.69617 2.70398 2.71822 2.74835 2.76260 Alpha virt. eigenvalues -- 2.78358 2.79888 2.81314 2.82298 2.83963 Alpha virt. eigenvalues -- 2.85400 2.86757 2.88316 2.90838 2.93188 Alpha virt. eigenvalues -- 2.95327 2.97267 2.99028 2.99914 3.01896 Alpha virt. eigenvalues -- 3.02731 3.05504 3.08590 3.14016 3.14908 Alpha virt. eigenvalues -- 3.15298 3.17041 3.19335 3.20810 3.23144 Alpha virt. eigenvalues -- 3.24384 3.25466 3.27257 3.27956 3.30240 Alpha virt. eigenvalues -- 3.31052 3.31997 3.32472 3.33343 3.34994 Alpha virt. eigenvalues -- 3.37388 3.37920 3.40893 3.41098 3.42361 Alpha virt. eigenvalues -- 3.44830 3.45424 3.46047 3.47279 3.47788 Alpha virt. eigenvalues -- 3.50376 3.51592 3.52285 3.53197 3.54387 Alpha virt. eigenvalues -- 3.56116 3.57621 3.58602 3.59617 3.61301 Alpha virt. eigenvalues -- 3.62346 3.64861 3.65926 3.66378 3.68551 Alpha virt. eigenvalues -- 3.69251 3.70749 3.72250 3.73511 3.74777 Alpha virt. eigenvalues -- 3.75913 3.76785 3.79057 3.80357 3.81359 Alpha virt. eigenvalues -- 3.81401 3.82670 3.84585 3.86039 3.87727 Alpha virt. eigenvalues -- 3.87904 3.89845 3.91231 3.92247 3.93842 Alpha virt. eigenvalues -- 3.94915 3.96420 3.98282 3.98753 4.00798 Alpha virt. eigenvalues -- 4.02763 4.03460 4.03609 4.05227 4.06363 Alpha virt. eigenvalues -- 4.07125 4.09408 4.10290 4.11940 4.12734 Alpha virt. eigenvalues -- 4.14019 4.14463 4.16518 4.17105 4.20326 Alpha virt. eigenvalues -- 4.21458 4.22610 4.24662 4.26924 4.27804 Alpha virt. eigenvalues -- 4.29776 4.30559 4.32487 4.34477 4.35273 Alpha virt. eigenvalues -- 4.37069 4.38170 4.39620 4.40542 4.42503 Alpha virt. eigenvalues -- 4.44016 4.45503 4.46825 4.49126 4.49191 Alpha virt. eigenvalues -- 4.49756 4.51571 4.54546 4.56435 4.57533 Alpha virt. eigenvalues -- 4.60328 4.60934 4.61889 4.62295 4.64220 Alpha virt. eigenvalues -- 4.64476 4.65977 4.66162 4.68353 4.69304 Alpha virt. eigenvalues -- 4.71705 4.74275 4.76881 4.78471 4.80021 Alpha virt. eigenvalues -- 4.81993 4.82551 4.83873 4.86697 4.88121 Alpha virt. eigenvalues -- 4.90112 4.90491 4.93451 4.95447 4.97036 Alpha virt. eigenvalues -- 4.97885 4.99197 5.00405 5.02451 5.04016 Alpha virt. eigenvalues -- 5.05323 5.07296 5.08066 5.09419 5.12103 Alpha virt. eigenvalues -- 5.12568 5.16075 5.17135 5.17936 5.20394 Alpha virt. eigenvalues -- 5.20650 5.21722 5.23600 5.24271 5.26296 Alpha virt. eigenvalues -- 5.27865 5.30479 5.32508 5.36368 5.39025 Alpha virt. eigenvalues -- 5.41096 5.42779 5.43823 5.46138 5.48269 Alpha virt. eigenvalues -- 5.49831 5.53029 5.54503 5.56718 5.62108 Alpha virt. eigenvalues -- 5.63818 5.64953 5.68717 5.72600 5.73665 Alpha virt. eigenvalues -- 5.76788 5.81401 5.86516 5.88526 5.92425 Alpha virt. eigenvalues -- 5.94911 5.95864 5.97458 5.98305 6.01244 Alpha virt. eigenvalues -- 6.02278 6.05055 6.07780 6.09364 6.15493 Alpha virt. eigenvalues -- 6.17476 6.23026 6.25676 6.27515 6.29941 Alpha virt. eigenvalues -- 6.36398 6.43455 6.45374 6.48182 6.51553 Alpha virt. eigenvalues -- 6.52302 6.53371 6.55978 6.57544 6.59289 Alpha virt. eigenvalues -- 6.62090 6.63657 6.65694 6.66240 6.69804 Alpha virt. eigenvalues -- 6.71687 6.74891 6.77268 6.78198 6.86929 Alpha virt. eigenvalues -- 6.87881 6.89494 6.91173 6.94881 6.96864 Alpha virt. eigenvalues -- 6.98551 6.99747 7.02128 7.02652 7.07586 Alpha virt. eigenvalues -- 7.08630 7.11194 7.12083 7.17967 7.21475 Alpha virt. eigenvalues -- 7.22624 7.30136 7.35127 7.36870 7.43932 Alpha virt. eigenvalues -- 7.46149 7.55762 7.60591 7.66620 7.71511 Alpha virt. eigenvalues -- 7.86871 7.91870 8.00129 8.22364 8.38476 Alpha virt. eigenvalues -- 8.44288 14.12400 15.04316 15.37526 15.78135 Alpha virt. eigenvalues -- 17.32850 17.59649 18.06937 18.61526 19.07605 Beta occ. eigenvalues -- -19.35612 -19.33946 -19.31535 -19.29070 -10.36716 Beta occ. eigenvalues -- -10.35924 -10.30261 -10.29164 -10.28008 -1.27432 Beta occ. eigenvalues -- -1.23198 -1.05841 -0.96368 -0.89619 -0.85033 Beta occ. eigenvalues -- -0.78867 -0.73841 -0.67611 -0.63992 -0.62914 Beta occ. eigenvalues -- -0.59595 -0.57072 -0.55323 -0.53445 -0.52474 Beta occ. eigenvalues -- -0.50475 -0.48948 -0.48620 -0.46917 -0.45767 Beta occ. eigenvalues -- -0.44512 -0.42950 -0.41502 -0.40978 -0.38558 Beta occ. eigenvalues -- -0.31986 Beta virt. eigenvalues -- -0.04936 0.02696 0.03421 0.03633 0.04647 Beta virt. eigenvalues -- 0.05177 0.05510 0.05927 0.06594 0.07367 Beta virt. eigenvalues -- 0.07684 0.08350 0.08706 0.09997 0.10194 Beta virt. eigenvalues -- 0.11009 0.11528 0.11921 0.12446 0.12974 Beta virt. eigenvalues -- 0.13402 0.13741 0.14234 0.14478 0.14908 Beta virt. eigenvalues -- 0.15201 0.15701 0.15862 0.16698 0.17028 Beta virt. eigenvalues -- 0.17698 0.18392 0.18804 0.19653 0.19927 Beta virt. eigenvalues -- 0.20217 0.21448 0.21523 0.22274 0.22751 Beta virt. eigenvalues -- 0.23417 0.24109 0.24486 0.24875 0.25433 Beta virt. eigenvalues -- 0.25956 0.26094 0.26617 0.27221 0.28174 Beta virt. eigenvalues -- 0.28659 0.28816 0.29077 0.29554 0.30268 Beta virt. eigenvalues -- 0.30698 0.31653 0.32025 0.32317 0.32991 Beta virt. eigenvalues -- 0.33505 0.33989 0.34606 0.34697 0.35531 Beta virt. eigenvalues -- 0.36262 0.36790 0.37343 0.37614 0.37991 Beta virt. eigenvalues -- 0.38242 0.38529 0.39624 0.39708 0.40508 Beta virt. eigenvalues -- 0.40604 0.41102 0.41448 0.41706 0.42234 Beta virt. eigenvalues -- 0.42339 0.42480 0.43174 0.44085 0.44592 Beta virt. eigenvalues -- 0.45117 0.45896 0.45970 0.46278 0.46938 Beta virt. eigenvalues -- 0.47149 0.47614 0.48293 0.49475 0.49951 Beta virt. eigenvalues -- 0.50611 0.51114 0.51311 0.52302 0.52392 Beta virt. eigenvalues -- 0.53228 0.53673 0.54192 0.55013 0.55422 Beta virt. eigenvalues -- 0.55781 0.56363 0.56624 0.57581 0.57841 Beta virt. eigenvalues -- 0.58829 0.59108 0.60247 0.60376 0.62375 Beta virt. eigenvalues -- 0.62662 0.62806 0.63193 0.63902 0.64645 Beta virt. eigenvalues -- 0.65698 0.66288 0.67944 0.68775 0.69517 Beta virt. eigenvalues -- 0.70116 0.70514 0.71133 0.71852 0.72253 Beta virt. eigenvalues -- 0.72928 0.73366 0.74544 0.76288 0.76388 Beta virt. eigenvalues -- 0.77217 0.77798 0.78200 0.79200 0.79316 Beta virt. eigenvalues -- 0.79715 0.81054 0.81634 0.82146 0.82859 Beta virt. eigenvalues -- 0.82933 0.83607 0.84567 0.85598 0.85921 Beta virt. eigenvalues -- 0.86813 0.87112 0.87885 0.88352 0.88818 Beta virt. eigenvalues -- 0.89584 0.90504 0.90752 0.91313 0.91842 Beta virt. eigenvalues -- 0.92714 0.93175 0.94007 0.94544 0.95144 Beta virt. eigenvalues -- 0.95482 0.96268 0.96612 0.97484 0.98036 Beta virt. eigenvalues -- 0.99064 0.99461 0.99935 1.01052 1.01256 Beta virt. eigenvalues -- 1.02061 1.02890 1.04571 1.04762 1.05094 Beta virt. eigenvalues -- 1.05192 1.05703 1.06755 1.06961 1.07612 Beta virt. eigenvalues -- 1.08313 1.09308 1.10385 1.11331 1.11412 Beta virt. eigenvalues -- 1.12318 1.13481 1.14021 1.14830 1.15364 Beta virt. eigenvalues -- 1.15961 1.16369 1.17421 1.17662 1.18965 Beta virt. eigenvalues -- 1.19081 1.20166 1.20877 1.21251 1.22007 Beta virt. eigenvalues -- 1.22567 1.24123 1.24303 1.24706 1.26327 Beta virt. eigenvalues -- 1.27037 1.27548 1.29074 1.29272 1.29388 Beta virt. eigenvalues -- 1.30219 1.30898 1.32729 1.33344 1.34160 Beta virt. eigenvalues -- 1.34962 1.35478 1.36602 1.37729 1.38310 Beta virt. eigenvalues -- 1.38686 1.39755 1.40222 1.41403 1.42636 Beta virt. eigenvalues -- 1.43505 1.44229 1.44860 1.46050 1.46531 Beta virt. eigenvalues -- 1.47876 1.48362 1.48882 1.48954 1.49983 Beta virt. eigenvalues -- 1.50444 1.51239 1.52431 1.52963 1.54906 Beta virt. eigenvalues -- 1.55281 1.55874 1.56830 1.57402 1.57625 Beta virt. eigenvalues -- 1.58644 1.59404 1.60051 1.60264 1.60670 Beta virt. eigenvalues -- 1.61585 1.62415 1.63217 1.63602 1.64050 Beta virt. eigenvalues -- 1.64498 1.65231 1.66395 1.67043 1.67800 Beta virt. eigenvalues -- 1.68550 1.69596 1.70411 1.70709 1.71907 Beta virt. eigenvalues -- 1.73230 1.73886 1.75156 1.76135 1.76732 Beta virt. eigenvalues -- 1.77479 1.77871 1.78758 1.79171 1.81688 Beta virt. eigenvalues -- 1.82331 1.82562 1.83620 1.84422 1.85517 Beta virt. eigenvalues -- 1.86613 1.86898 1.87106 1.89379 1.90193 Beta virt. eigenvalues -- 1.91022 1.93021 1.93228 1.93837 1.94751 Beta virt. eigenvalues -- 1.95497 1.96220 1.97078 1.98850 1.98938 Beta virt. eigenvalues -- 2.00586 2.01505 2.02796 2.04430 2.04706 Beta virt. eigenvalues -- 2.06578 2.07757 2.08919 2.10458 2.10971 Beta virt. eigenvalues -- 2.12240 2.12887 2.13641 2.14793 2.15558 Beta virt. eigenvalues -- 2.16914 2.17842 2.19731 2.20424 2.21268 Beta virt. eigenvalues -- 2.22080 2.22869 2.24467 2.25220 2.26545 Beta virt. eigenvalues -- 2.28399 2.29798 2.31089 2.31523 2.32500 Beta virt. eigenvalues -- 2.33034 2.33465 2.34331 2.36486 2.36891 Beta virt. eigenvalues -- 2.37740 2.40361 2.41829 2.42487 2.42844 Beta virt. eigenvalues -- 2.45599 2.46369 2.47925 2.48973 2.51223 Beta virt. eigenvalues -- 2.52809 2.54177 2.54429 2.57266 2.58199 Beta virt. eigenvalues -- 2.59520 2.61502 2.63019 2.66781 2.67383 Beta virt. eigenvalues -- 2.68809 2.69796 2.70532 2.72145 2.75167 Beta virt. eigenvalues -- 2.76498 2.78671 2.80143 2.81643 2.82548 Beta virt. eigenvalues -- 2.84160 2.85588 2.87003 2.88501 2.91040 Beta virt. eigenvalues -- 2.93559 2.95617 2.97583 2.99345 3.00582 Beta virt. eigenvalues -- 3.02255 3.03028 3.06049 3.08868 3.14193 Beta virt. eigenvalues -- 3.15241 3.15565 3.17384 3.19566 3.21185 Beta virt. eigenvalues -- 3.23343 3.24754 3.25655 3.27695 3.28049 Beta virt. eigenvalues -- 3.30575 3.31251 3.32267 3.32741 3.33784 Beta virt. eigenvalues -- 3.35095 3.37503 3.38441 3.41056 3.41411 Beta virt. eigenvalues -- 3.42714 3.45052 3.45603 3.46219 3.47575 Beta virt. eigenvalues -- 3.47993 3.50572 3.51817 3.52455 3.53443 Beta virt. eigenvalues -- 3.54838 3.56404 3.57817 3.58938 3.59882 Beta virt. eigenvalues -- 3.61676 3.62644 3.65054 3.66127 3.66733 Beta virt. eigenvalues -- 3.68735 3.69499 3.71058 3.72446 3.73768 Beta virt. eigenvalues -- 3.74894 3.76039 3.76906 3.79448 3.80494 Beta virt. eigenvalues -- 3.81493 3.81669 3.83048 3.84855 3.86274 Beta virt. eigenvalues -- 3.87981 3.88283 3.90212 3.91546 3.92671 Beta virt. eigenvalues -- 3.94039 3.95232 3.96668 3.98478 3.99018 Beta virt. eigenvalues -- 4.01191 4.03190 4.03631 4.03868 4.05458 Beta virt. eigenvalues -- 4.06576 4.07497 4.09558 4.10584 4.12156 Beta virt. eigenvalues -- 4.13028 4.14331 4.14727 4.16850 4.17477 Beta virt. eigenvalues -- 4.20706 4.21732 4.22793 4.24966 4.27292 Beta virt. eigenvalues -- 4.27988 4.30137 4.30858 4.32954 4.34822 Beta virt. eigenvalues -- 4.35520 4.37268 4.38588 4.39715 4.40843 Beta virt. eigenvalues -- 4.42747 4.44530 4.45709 4.47107 4.49330 Beta virt. eigenvalues -- 4.49674 4.50058 4.51765 4.54682 4.56539 Beta virt. eigenvalues -- 4.57811 4.60488 4.61026 4.61998 4.62570 Beta virt. eigenvalues -- 4.64320 4.64610 4.66046 4.66479 4.68605 Beta virt. eigenvalues -- 4.69495 4.72107 4.74535 4.77126 4.78826 Beta virt. eigenvalues -- 4.80166 4.82153 4.82857 4.83998 4.86849 Beta virt. eigenvalues -- 4.88152 4.90327 4.90805 4.93650 4.95738 Beta virt. eigenvalues -- 4.97144 4.98163 4.99209 5.00497 5.02559 Beta virt. eigenvalues -- 5.04126 5.05439 5.07468 5.08201 5.09543 Beta virt. eigenvalues -- 5.12230 5.12858 5.16252 5.17201 5.18079 Beta virt. eigenvalues -- 5.20565 5.20777 5.21845 5.23705 5.24428 Beta virt. eigenvalues -- 5.26439 5.28011 5.30656 5.32633 5.36526 Beta virt. eigenvalues -- 5.39223 5.41250 5.42919 5.43977 5.46264 Beta virt. eigenvalues -- 5.48590 5.49925 5.53226 5.54756 5.56781 Beta virt. eigenvalues -- 5.62294 5.64145 5.65242 5.69119 5.72820 Beta virt. eigenvalues -- 5.73898 5.77085 5.81701 5.86760 5.89359 Beta virt. eigenvalues -- 5.92713 5.95041 5.96044 5.97628 5.98483 Beta virt. eigenvalues -- 6.01349 6.02518 6.05221 6.07941 6.09899 Beta virt. eigenvalues -- 6.16065 6.17781 6.23799 6.26003 6.28151 Beta virt. eigenvalues -- 6.30218 6.36765 6.43610 6.45929 6.48811 Beta virt. eigenvalues -- 6.51740 6.52478 6.53488 6.56726 6.57661 Beta virt. eigenvalues -- 6.60050 6.63283 6.64136 6.66424 6.67573 Beta virt. eigenvalues -- 6.70670 6.72320 6.75469 6.77792 6.79223 Beta virt. eigenvalues -- 6.87334 6.88483 6.90199 6.92050 6.95487 Beta virt. eigenvalues -- 6.97048 6.99859 7.00368 7.03014 7.03977 Beta virt. eigenvalues -- 7.08381 7.09990 7.11648 7.13408 7.20002 Beta virt. eigenvalues -- 7.22193 7.23323 7.31507 7.35769 7.37678 Beta virt. eigenvalues -- 7.44701 7.46913 7.57207 7.61449 7.67874 Beta virt. eigenvalues -- 7.72414 7.87379 7.92751 8.02017 8.22473 Beta virt. eigenvalues -- 8.38780 8.44740 14.13885 15.04527 15.37941 Beta virt. eigenvalues -- 15.78266 17.32964 17.59752 18.07252 18.61649 Beta virt. eigenvalues -- 19.07993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.078794 0.371671 0.369767 0.465797 -0.190502 -0.093135 2 H 0.371671 0.450697 -0.025362 -0.028127 -0.010006 0.005688 3 H 0.369767 -0.025362 0.348488 0.005012 0.032831 -0.011157 4 H 0.465797 -0.028127 0.005012 0.459001 -0.081149 -0.016883 5 C -0.190502 -0.010006 0.032831 -0.081149 6.023245 0.373430 6 H -0.093135 0.005688 -0.011157 -0.016883 0.373430 0.496140 7 C -0.030624 -0.046588 0.014383 0.018177 -0.443325 -0.093179 8 H -0.015248 -0.003372 -0.000385 0.004414 -0.151423 -0.051767 9 C -0.015512 -0.009420 -0.002587 0.007275 -0.088735 0.031964 10 H -0.017676 -0.006798 -0.000938 -0.002061 0.073477 0.008295 11 H -0.008201 -0.010306 -0.001468 0.003003 -0.087792 -0.001479 12 C 0.004027 0.002747 0.000302 -0.000174 -0.016781 0.001286 13 H 0.000570 -0.000270 -0.000044 0.000014 0.006409 0.000831 14 H 0.001114 0.001636 -0.000079 -0.000175 0.004030 0.000274 15 H 0.003525 0.000257 0.000307 0.000199 0.001102 -0.000321 16 O 0.056720 0.019777 -0.007010 0.006444 -0.095997 -0.071386 17 O -0.012103 -0.000536 -0.000756 0.002466 0.021459 0.007357 18 H 0.000229 -0.000148 -0.000027 0.000180 -0.012831 -0.002026 19 O 0.035496 0.002056 0.006597 -0.004194 0.144470 0.002472 20 O -0.001574 -0.000899 -0.001154 -0.000162 0.034415 -0.001350 7 8 9 10 11 12 1 C -0.030624 -0.015248 -0.015512 -0.017676 -0.008201 0.004027 2 H -0.046588 -0.003372 -0.009420 -0.006798 -0.010306 0.002747 3 H 0.014383 -0.000385 -0.002587 -0.000938 -0.001468 0.000302 4 H 0.018177 0.004414 0.007275 -0.002061 0.003003 -0.000174 5 C -0.443325 -0.151423 -0.088735 0.073477 -0.087792 -0.016781 6 H -0.093179 -0.051767 0.031964 0.008295 -0.001479 0.001286 7 C 7.017957 0.337885 -0.243563 -0.212996 0.019813 0.004535 8 H 0.337885 0.725597 -0.118370 -0.054559 0.017127 -0.024065 9 C -0.243563 -0.118370 5.815994 0.358546 0.488653 -0.084695 10 H -0.212996 -0.054559 0.358546 0.638539 -0.104035 -0.061931 11 H 0.019813 0.017127 0.488653 -0.104035 0.568427 -0.048263 12 C 0.004535 -0.024065 -0.084695 -0.061931 -0.048263 6.060128 13 H -0.043902 -0.026645 0.014659 0.020087 -0.017739 0.378909 14 H 0.035473 0.006393 -0.067279 -0.021888 -0.008890 0.457583 15 H -0.018670 -0.024854 0.024549 -0.004461 -0.006647 0.387070 16 O -0.033386 -0.046256 0.033159 0.006835 0.003240 0.012240 17 O -0.198333 0.010667 0.033945 0.001103 -0.000818 -0.005391 18 H 0.022994 0.011361 0.015159 -0.002518 0.007001 -0.000757 19 O -0.659979 0.005006 0.096091 0.017818 -0.011384 0.026864 20 O -0.124882 -0.011287 -0.025912 0.027017 -0.037505 -0.031405 13 14 15 16 17 18 1 C 0.000570 0.001114 0.003525 0.056720 -0.012103 0.000229 2 H -0.000270 0.001636 0.000257 0.019777 -0.000536 -0.000148 3 H -0.000044 -0.000079 0.000307 -0.007010 -0.000756 -0.000027 4 H 0.000014 -0.000175 0.000199 0.006444 0.002466 0.000180 5 C 0.006409 0.004030 0.001102 -0.095997 0.021459 -0.012831 6 H 0.000831 0.000274 -0.000321 -0.071386 0.007357 -0.002026 7 C -0.043902 0.035473 -0.018670 -0.033386 -0.198333 0.022994 8 H -0.026645 0.006393 -0.024854 -0.046256 0.010667 0.011361 9 C 0.014659 -0.067279 0.024549 0.033159 0.033945 0.015159 10 H 0.020087 -0.021888 -0.004461 0.006835 0.001103 -0.002518 11 H -0.017739 -0.008890 -0.006647 0.003240 -0.000818 0.007001 12 C 0.378909 0.457583 0.387070 0.012240 -0.005391 -0.000757 13 H 0.373805 -0.012487 0.006482 0.001074 -0.000171 -0.006229 14 H -0.012487 0.387199 -0.001818 -0.000504 0.001885 -0.000073 15 H 0.006482 -0.001818 0.371294 0.005330 0.016615 0.000450 16 O 0.001074 -0.000504 0.005330 8.790560 -0.209305 -0.000400 17 O -0.000171 0.001885 0.016615 -0.209305 8.834588 0.000579 18 H -0.006229 -0.000073 0.000450 -0.000400 0.000579 0.671498 19 O -0.004662 -0.000527 0.001301 0.014740 0.006798 0.019362 20 O 0.002160 -0.005990 0.000917 0.002027 0.003308 0.148178 19 20 1 C 0.035496 -0.001574 2 H 0.002056 -0.000899 3 H 0.006597 -0.001154 4 H -0.004194 -0.000162 5 C 0.144470 0.034415 6 H 0.002472 -0.001350 7 C -0.659979 -0.124882 8 H 0.005006 -0.011287 9 C 0.096091 -0.025912 10 H 0.017818 0.027017 11 H -0.011384 -0.037505 12 C 0.026864 -0.031405 13 H -0.004662 0.002160 14 H -0.000527 -0.005990 15 H 0.001301 0.000917 16 O 0.014740 0.002027 17 O 0.006798 0.003308 18 H 0.019362 0.148178 19 O 9.068813 -0.179033 20 O -0.179033 8.444685 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015399 -0.001742 -0.008422 0.006364 -0.007736 0.002824 2 H -0.001742 0.000873 -0.002156 0.000234 0.001149 0.002382 3 H -0.008422 -0.002156 0.005421 -0.000196 0.004466 -0.002651 4 H 0.006364 0.000234 -0.000196 -0.000466 -0.001130 -0.001440 5 C -0.007736 0.001149 0.004466 -0.001130 0.019436 -0.005589 6 H 0.002824 0.002382 -0.002651 -0.001440 -0.005589 0.021762 7 C -0.002464 -0.002243 0.002722 -0.000543 -0.055503 -0.035201 8 H 0.000734 -0.000283 -0.000452 -0.000211 0.010127 -0.007499 9 C -0.005167 -0.001336 0.001501 -0.000117 0.006337 -0.001169 10 H 0.002239 0.001142 -0.000679 -0.000051 0.000807 0.000918 11 H -0.001586 -0.000792 0.000751 -0.000133 0.001872 -0.000127 12 C -0.000515 -0.000187 0.000147 -0.000054 -0.001807 -0.000205 13 H 0.000111 0.000070 -0.000018 0.000002 0.000492 -0.000016 14 H 0.000103 0.000050 -0.000084 0.000004 -0.000132 0.000086 15 H -0.000523 -0.000177 0.000072 0.000002 0.000404 -0.000179 16 O 0.003147 0.000599 -0.000649 -0.000083 -0.003633 0.000197 17 O 0.005614 0.001757 -0.001281 -0.000392 0.020732 0.017458 18 H -0.000188 -0.000062 0.000088 -0.000015 0.000037 -0.000144 19 O 0.000116 0.000089 0.000311 0.000100 0.001797 0.005243 20 O 0.001292 0.000382 -0.000737 0.000015 0.003638 0.001455 7 8 9 10 11 12 1 C -0.002464 0.000734 -0.005167 0.002239 -0.001586 -0.000515 2 H -0.002243 -0.000283 -0.001336 0.001142 -0.000792 -0.000187 3 H 0.002722 -0.000452 0.001501 -0.000679 0.000751 0.000147 4 H -0.000543 -0.000211 -0.000117 -0.000051 -0.000133 -0.000054 5 C -0.055503 0.010127 0.006337 0.000807 0.001872 -0.001807 6 H -0.035201 -0.007499 -0.001169 0.000918 -0.000127 -0.000205 7 C 0.932368 -0.002092 -0.044533 -0.024185 0.002183 0.028133 8 H -0.002092 -0.070537 0.005318 0.005242 -0.002058 0.000560 9 C -0.044533 0.005318 0.015838 0.001296 0.004887 -0.011998 10 H -0.024185 0.005242 0.001296 0.006152 -0.000381 -0.005016 11 H 0.002183 -0.002058 0.004887 -0.000381 0.006428 0.001296 12 C 0.028133 0.000560 -0.011998 -0.005016 0.001296 0.022830 13 H -0.003842 0.001214 0.001990 0.000921 -0.000946 -0.003662 14 H -0.001912 -0.000342 -0.000542 -0.000651 0.000187 0.002399 15 H -0.000102 -0.000077 0.001943 0.000684 0.000185 -0.001675 16 O 0.001550 0.005404 -0.001675 -0.002738 0.000334 0.000531 17 O -0.152869 -0.058513 0.007525 0.006558 -0.000415 -0.004985 18 H 0.008888 -0.000947 -0.001213 -0.000005 -0.000106 0.000218 19 O -0.105283 0.007708 0.007573 0.001297 -0.000556 -0.001782 20 O -0.021742 0.002776 -0.003505 0.001085 -0.001113 -0.002039 13 14 15 16 17 18 1 C 0.000111 0.000103 -0.000523 0.003147 0.005614 -0.000188 2 H 0.000070 0.000050 -0.000177 0.000599 0.001757 -0.000062 3 H -0.000018 -0.000084 0.000072 -0.000649 -0.001281 0.000088 4 H 0.000002 0.000004 0.000002 -0.000083 -0.000392 -0.000015 5 C 0.000492 -0.000132 0.000404 -0.003633 0.020732 0.000037 6 H -0.000016 0.000086 -0.000179 0.000197 0.017458 -0.000144 7 C -0.003842 -0.001912 -0.000102 0.001550 -0.152869 0.008888 8 H 0.001214 -0.000342 -0.000077 0.005404 -0.058513 -0.000947 9 C 0.001990 -0.000542 0.001943 -0.001675 0.007525 -0.001213 10 H 0.000921 -0.000651 0.000684 -0.002738 0.006558 -0.000005 11 H -0.000946 0.000187 0.000185 0.000334 -0.000415 -0.000106 12 C -0.003662 0.002399 -0.001675 0.000531 -0.004985 0.000218 13 H -0.001179 0.001010 -0.000146 -0.000174 0.000984 -0.000250 14 H 0.001010 -0.002646 0.000529 0.000014 0.000339 -0.000061 15 H -0.000146 0.000529 -0.001402 -0.000565 0.000512 0.000025 16 O -0.000174 0.000014 -0.000565 0.058980 -0.034178 0.000056 17 O 0.000984 0.000339 0.000512 -0.034178 0.626723 -0.000727 18 H -0.000250 -0.000061 0.000025 0.000056 -0.000727 0.002953 19 O 0.000347 0.000101 0.000208 -0.000447 0.014012 -0.001616 20 O 0.000812 0.000290 -0.000268 -0.000373 0.003277 -0.002922 19 20 1 C 0.000116 0.001292 2 H 0.000089 0.000382 3 H 0.000311 -0.000737 4 H 0.000100 0.000015 5 C 0.001797 0.003638 6 H 0.005243 0.001455 7 C -0.105283 -0.021742 8 H 0.007708 0.002776 9 C 0.007573 -0.003505 10 H 0.001297 0.001085 11 H -0.000556 -0.001113 12 C -0.001782 -0.002039 13 H 0.000347 0.000812 14 H 0.000101 0.000290 15 H 0.000208 -0.000268 16 O -0.000447 -0.000373 17 O 0.014012 0.003277 18 H -0.001616 -0.002922 19 O 0.173667 -0.004611 20 O -0.004611 0.013316 Mulliken charges and spin densities: 1 2 1 C -1.003134 0.009600 2 H 0.287301 -0.000253 3 H 0.273280 -0.001846 4 H 0.160944 0.001891 5 C 0.463675 -0.004237 6 H 0.414945 -0.001897 7 C 0.678210 0.523330 8 H 0.409781 -0.103927 9 C -0.263922 -0.017047 10 H 0.338145 -0.005367 11 H 0.237262 0.009913 12 C -1.062229 0.022190 13 H 0.307147 -0.002280 14 H 0.224122 -0.001257 15 H 0.237372 -0.000551 16 O -0.487900 0.026297 17 O -0.513357 0.452129 18 H 0.128020 0.004009 19 O -0.588107 0.098273 20 O -0.241555 -0.008971 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.281609 0.009392 5 C 0.878620 -0.006133 7 C 0.678210 0.523330 9 C 0.311486 -0.012500 12 C -0.293588 0.018101 16 O -0.487900 0.026297 17 O -0.103576 0.348202 19 O -0.588107 0.098273 20 O -0.113535 -0.004962 Electronic spatial extent (au): = 1295.5047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0861 Y= -1.7153 Z= 0.9148 Tot= 2.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2382 YY= -58.1838 ZZ= -52.4465 XY= -5.3501 XZ= 6.5360 YZ= 3.2775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7179 YY= -3.2276 ZZ= 2.5097 XY= -5.3501 XZ= 6.5360 YZ= 3.2775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1664 YYY= -4.8940 ZZZ= -10.0192 XYY= -1.7595 XXY= -11.9696 XXZ= -10.9339 XZZ= -12.8759 YZZ= -6.8555 YYZ= -0.0186 XYZ= -2.2269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -815.4051 YYYY= -466.3553 ZZZZ= -315.5630 XXXY= 16.0585 XXXZ= 42.6524 YYYX= 14.0587 YYYZ= 3.8625 ZZZX= 21.9668 ZZZY= 14.0692 XXYY= -222.2369 XXZZ= -171.1544 YYZZ= -126.2587 XXYZ= 17.7220 YYXZ= 7.6869 ZZXY= 12.7840 N-N= 5.127295324151D+02 E-N=-2.192274261516D+03 KE= 4.949762695975D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00345 3.87897 1.38411 1.29389 2 H(1) -0.00020 -0.90371 -0.32247 -0.30144 3 H(1) 0.00015 0.64851 0.23140 0.21632 4 H(1) 0.00135 6.03921 2.15494 2.01446 5 C(13) -0.01631 -18.33037 -6.54073 -6.11435 6 H(1) -0.00030 -1.35749 -0.48439 -0.45281 7 C(13) 0.04300 48.34404 17.25036 16.12584 8 H(1) -0.01242 -55.50331 -19.80496 -18.51391 9 C(13) 0.00497 5.58233 1.99191 1.86206 10 H(1) 0.00039 1.72757 0.61644 0.57625 11 H(1) 0.00870 38.86816 13.86912 12.96502 12 C(13) 0.01421 15.97515 5.70033 5.32874 13 H(1) -0.00021 -0.93614 -0.33404 -0.31226 14 H(1) -0.00017 -0.75012 -0.26766 -0.25021 15 H(1) -0.00024 -1.06163 -0.37882 -0.35412 16 O(17) 0.04224 -25.60369 -9.13603 -8.54047 17 O(17) 0.04344 -26.33047 -9.39537 -8.78290 18 H(1) 0.00151 6.73300 2.40250 2.24589 19 O(17) 0.01972 -11.95637 -4.26633 -3.98822 20 O(17) 0.02144 -12.99906 -4.63839 -4.33602 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000023 -0.005046 0.005070 2 Atom -0.000556 -0.003337 0.003894 3 Atom -0.001207 0.001578 -0.000371 4 Atom 0.001788 -0.001118 -0.000671 5 Atom 0.031225 -0.010644 -0.020581 6 Atom 0.001983 0.004854 -0.006837 7 Atom -0.279353 0.057056 0.222297 8 Atom 0.017711 0.005573 -0.023284 9 Atom -0.012269 -0.017030 0.029299 10 Atom -0.005778 -0.002488 0.008265 11 Atom -0.002708 -0.002227 0.004935 12 Atom 0.004603 0.004259 -0.008862 13 Atom 0.005782 -0.002525 -0.003257 14 Atom -0.000104 0.000042 0.000063 15 Atom -0.000233 0.004134 -0.003900 16 Atom 0.141742 -0.064950 -0.076792 17 Atom 1.461891 -0.870276 -0.591615 18 Atom 0.006099 -0.002843 -0.003256 19 Atom -0.289095 0.002428 0.286667 20 Atom -0.015400 0.009904 0.005496 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004804 0.010962 -0.007092 2 Atom -0.000784 0.003935 -0.001574 3 Atom -0.002502 0.002357 -0.004662 4 Atom -0.002268 0.001787 -0.002065 5 Atom 0.022995 0.002930 -0.008623 6 Atom -0.006204 -0.004124 0.001209 7 Atom -0.068332 0.081987 -0.432520 8 Atom 0.094674 -0.070582 -0.087211 9 Atom -0.006710 -0.018385 0.007007 10 Atom 0.002277 -0.001142 0.006714 11 Atom 0.002023 -0.006780 0.000202 12 Atom -0.015489 -0.002566 0.001934 13 Atom -0.003367 -0.001335 0.000717 14 Atom -0.002633 -0.002672 0.002370 15 Atom -0.005425 -0.002696 0.001397 16 Atom -0.112506 -0.184657 0.086934 17 Atom 0.604025 -1.022251 -0.255217 18 Atom 0.002481 0.004640 0.001512 19 Atom 0.039853 -0.054932 -0.453633 20 Atom -0.022774 0.023988 -0.011625 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0092 -1.231 -0.439 -0.411 -0.5047 0.5524 0.6634 1 C(13) Bbb -0.0079 -1.060 -0.378 -0.354 0.6457 0.7516 -0.1347 Bcc 0.0171 2.292 0.818 0.764 0.5731 -0.3604 0.7360 Baa -0.0037 -1.956 -0.698 -0.653 -0.0328 0.9749 0.2200 2 H(1) Bbb -0.0028 -1.513 -0.540 -0.505 0.8687 0.1366 -0.4761 Bcc 0.0065 3.469 1.238 1.157 0.4942 -0.1755 0.8514 Baa -0.0042 -2.238 -0.799 -0.747 -0.1409 0.5844 0.7992 3 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 0.9089 0.3965 -0.1296 Bcc 0.0068 3.644 1.300 1.216 -0.3926 0.7081 -0.5870 Baa -0.0031 -1.630 -0.582 -0.544 0.1652 0.8033 0.5722 4 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 -0.6468 -0.3497 0.6778 Bcc 0.0044 2.329 0.831 0.777 0.7446 -0.4820 0.4618 Baa -0.0298 -3.995 -1.425 -1.333 -0.2803 0.6538 0.7029 5 C(13) Bbb -0.0116 -1.560 -0.557 -0.520 0.2940 -0.6385 0.7112 Bcc 0.0414 5.555 1.982 1.853 0.9138 0.4060 -0.0133 Baa -0.0086 -4.585 -1.636 -1.530 0.4170 0.1113 0.9021 6 H(1) Bbb -0.0019 -1.026 -0.366 -0.342 0.6472 0.6605 -0.3807 Bcc 0.0105 5.611 2.002 1.872 -0.6381 0.7426 0.2034 Baa -0.3007 -40.349 -14.397 -13.459 0.0480 0.7734 0.6321 7 C(13) Bbb -0.2924 -39.236 -14.000 -13.088 0.9914 0.0400 -0.1243 Bcc 0.5931 79.585 28.398 26.547 0.1214 -0.6327 0.7649 Baa -0.0987 -52.651 -18.787 -17.562 -0.1877 0.7249 0.6628 8 H(1) Bbb -0.0719 -38.345 -13.682 -12.790 0.7690 -0.3113 0.5583 Bcc 0.1705 90.996 32.469 30.353 0.6111 0.6145 -0.4990 Baa -0.0226 -3.036 -1.083 -1.013 0.7292 0.6632 0.1687 9 C(13) Bbb -0.0151 -2.027 -0.723 -0.676 -0.5822 0.7308 -0.3564 Bcc 0.0377 5.063 1.806 1.689 -0.3596 0.1617 0.9190 Baa -0.0083 -4.424 -1.579 -1.476 0.7116 -0.6326 0.3056 10 H(1) Bbb -0.0032 -1.706 -0.609 -0.569 0.7026 0.6424 -0.3062 Bcc 0.0115 6.131 2.188 2.045 -0.0026 0.4326 0.9016 Baa -0.0073 -3.918 -1.398 -1.307 0.8201 -0.3425 0.4585 11 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 0.2580 0.9364 0.2380 Bcc 0.0090 4.781 1.706 1.595 -0.5108 -0.0769 0.8563 Baa -0.0112 -1.497 -0.534 -0.499 0.7023 0.6791 0.2135 12 C(13) Bbb -0.0091 -1.223 -0.437 -0.408 -0.0752 -0.2274 0.9709 Bcc 0.0203 2.720 0.971 0.907 0.7079 -0.6979 -0.1087 Baa -0.0039 -2.056 -0.734 -0.686 0.2210 0.8332 -0.5068 13 H(1) Bbb -0.0033 -1.780 -0.635 -0.594 0.2873 0.4410 0.8503 Bcc 0.0072 3.836 1.369 1.280 0.9320 -0.3335 -0.1420 Baa -0.0028 -1.494 -0.533 -0.498 0.8117 0.3883 0.4363 14 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 0.0256 0.7226 -0.6908 Bcc 0.0051 2.730 0.974 0.911 0.5835 -0.5719 -0.5766 Baa -0.0056 -3.009 -1.074 -1.004 0.6089 0.2294 0.7594 15 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 -0.5542 -0.5618 0.6142 Bcc 0.0084 4.474 1.596 1.492 -0.5675 0.7948 0.2149 Baa -0.1872 13.546 4.833 4.518 0.4078 -0.2493 0.8784 16 O(17) Bbb -0.1141 8.255 2.946 2.754 0.4342 0.8992 0.0536 Bcc 0.3013 -21.801 -7.779 -7.272 0.8032 -0.3595 -0.4750 Baa -1.0218 73.937 26.382 24.663 0.0368 0.8186 0.5731 17 O(17) Bbb -1.0103 73.108 26.087 24.386 0.4314 -0.5303 0.7298 Bcc 2.0321 -147.044 -52.469 -49.049 0.9014 0.2204 -0.3726 Baa -0.0053 -2.817 -1.005 -0.940 -0.3207 -0.2418 0.9158 18 H(1) Bbb -0.0034 -1.837 -0.656 -0.613 -0.3119 0.9399 0.1389 Bcc 0.0087 4.654 1.661 1.553 0.8943 0.2411 0.3769 Baa -0.3308 23.939 8.542 7.985 0.0110 0.8054 0.5926 19 O(17) Bbb -0.2941 21.283 7.594 7.099 0.9972 -0.0527 0.0532 Bcc 0.6250 -45.222 -16.136 -15.084 -0.0740 -0.5904 0.8037 Baa -0.0355 2.568 0.916 0.857 0.8537 0.3239 -0.4077 20 O(17) Bbb -0.0039 0.279 0.100 0.093 0.0680 0.7070 0.7039 Bcc 0.0394 -2.848 -1.016 -0.950 -0.5162 0.6287 -0.5816 --------------------------------------------------------------------------------- 1\1\GINC-NODE356\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.8738266887,-1.0515684805,1.2443500298\H,1.7015775141,- 0.3606092599,2.0677139979\H,1.3954866684,-2.0024248484,1.4759666801\H, 2.9455693273,-1.2198630352,1.1521473424\C,1.3223935374,-0.5135849678,- 0.054240006\H,1.5343789254,-1.1962983939,-0.8831442508\C,-0.1927417071 ,-0.2095724827,-0.1013741923\H,0.0712792169,0.6631999553,-1.0376496121 \C,-0.8153856646,0.5316190332,1.0585521326\H,0.0007499384,1.0468269948 ,1.5653909171\H,-1.225764269,-0.1995838665,1.7591986663\C,-1.871857166 6,1.5660140737,0.6780689985\H,-2.7391558796,1.1025608091,0.2148033712\ H,-2.2051512566,2.1022937167,1.5659261007\H,-1.4540298252,2.2951477743 ,-0.0163288347\O,1.8861695975,0.7547897975,-0.3230688658\O,1.167236615 9,1.2155351007,-1.4278288562\H,-2.4793604707,-1.2738328642,-1.37598941 3\O,-0.8082294252,-1.3502616801,-0.5631142794\O,-2.2222013655,-1.27147 8376,-0.4476299263\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8100064 \S2=0.759713\S2-1=0.\S2A=0.750045\RMSD=7.728e-09\RMSF=3.642e-06\Dipole =-0.8036949,-0.6774546,0.3919703\Quadrupole=0.769786,-2.3629524,1.5931 664,-3.7066968,4.960541,2.7261471\PG=C01 [X(C5H11O4)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 4 days 15 hours 20 minutes 11.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 18:58:51 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-16ooh-avtz-14-ts069.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.8738266887,-1.0515684805,1.2443500298 H,0,1.7015775141,-0.3606092599,2.0677139979 H,0,1.3954866684,-2.0024248484,1.4759666801 H,0,2.9455693273,-1.2198630352,1.1521473424 C,0,1.3223935374,-0.5135849678,-0.054240006 H,0,1.5343789254,-1.1962983939,-0.8831442508 C,0,-0.1927417071,-0.2095724827,-0.1013741923 H,0,0.0712792169,0.6631999553,-1.0376496121 C,0,-0.8153856646,0.5316190332,1.0585521326 H,0,0.0007499384,1.0468269948,1.5653909171 H,0,-1.225764269,-0.1995838665,1.7591986663 C,0,-1.8718571666,1.5660140737,0.6780689985 H,0,-2.7391558796,1.1025608091,0.2148033712 H,0,-2.2051512566,2.1022937167,1.5659261007 H,0,-1.4540298252,2.2951477743,-0.0163288347 O,0,1.8861695975,0.7547897975,-0.3230688658 O,0,1.1672366159,1.2155351007,-1.4278288562 H,0,-2.4793604707,-1.2738328642,-1.375989413 O,0,-0.8082294252,-1.3502616801,-0.5631142794 O,0,-2.2222013655,-1.271478376,-0.4476299263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5461 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4138 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3069 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5108 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3759 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2878 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0927 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5267 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.087 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3963 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9633 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8899 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.537 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5036 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3808 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4821 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9825 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9977 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.0126 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.7275 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.8193 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.7755 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.0392 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.4311 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 118.4867 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.5941 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.7975 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 113.8026 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 118.6862 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 132.485 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.2765 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.5894 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 115.2296 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.4161 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 108.2837 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.6892 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.6824 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.0049 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.2845 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.2455 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.6328 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.8859 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.9549 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.264 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.8334 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.789 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.7835 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -59.2903 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.2745 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.6537 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.2725 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.8373 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.3291 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.7447 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.1799 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 154.1049 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 45.2143 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -91.8046 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -80.8453 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 170.2642 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 33.2452 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.3607 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -74.5298 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 148.4512 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -172.02 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 65.7406 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.2813 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -15.4287 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 103.7168 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -122.4462 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 20.8215 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -94.4665 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 140.7463 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -76.1078 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 168.6042 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 43.817 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 152.6817 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 37.3937 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -87.3935 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 170.5198 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -94.8724 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 33.6024 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -11.4455 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 64.2628 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -175.5178 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -56.6354 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -176.922 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -56.7026 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 62.1799 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -59.4232 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 60.7962 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.6786 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.8154 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 114.2986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873827 -1.051568 1.244350 2 1 0 1.701578 -0.360609 2.067714 3 1 0 1.395487 -2.002425 1.475967 4 1 0 2.945569 -1.219863 1.152147 5 6 0 1.322394 -0.513585 -0.054240 6 1 0 1.534379 -1.196298 -0.883144 7 6 0 -0.192742 -0.209572 -0.101374 8 1 0 0.071279 0.663200 -1.037650 9 6 0 -0.815386 0.531619 1.058552 10 1 0 0.000750 1.046827 1.565391 11 1 0 -1.225764 -0.199584 1.759199 12 6 0 -1.871857 1.566014 0.678069 13 1 0 -2.739156 1.102561 0.214803 14 1 0 -2.205151 2.102294 1.565926 15 1 0 -1.454030 2.295148 -0.016329 16 8 0 1.886170 0.754790 -0.323069 17 8 0 1.167237 1.215535 -1.427829 18 1 0 -2.479360 -1.273833 -1.375989 19 8 0 -0.808229 -1.350262 -0.563114 20 8 0 -2.222201 -1.271478 -0.447630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088587 0.000000 3 H 1.089304 1.771839 0.000000 4 H 1.088787 1.767511 1.766357 0.000000 5 C 1.509914 2.160988 2.136240 2.142172 0.000000 6 H 2.159260 3.071465 2.496905 2.476777 1.094586 7 C 2.605885 2.883782 2.867890 3.527180 1.546053 8 H 3.375964 3.653675 3.895812 4.074639 1.979193 9 C 3.126158 2.854747 3.388742 4.149847 2.626948 10 H 2.831033 2.264071 3.354284 3.739066 2.608607 11 H 3.255520 2.947955 3.193965 4.336993 3.143289 12 C 4.604624 4.290970 4.903665 5.585111 3.881269 13 H 5.194213 5.029340 5.322287 6.211954 4.379554 14 H 5.166074 4.645451 5.460897 6.143115 4.680954 15 H 4.885125 4.621054 5.368037 5.751270 3.949550 16 O 2.391628 2.644623 3.328593 2.682880 1.413820 17 O 3.574852 3.871508 4.340437 3.968615 2.213747 18 H 5.085845 5.493024 4.866101 5.985336 4.096136 19 O 3.248010 3.768262 3.072382 4.129180 2.344896 20 O 4.437184 4.748966 4.161992 5.409973 3.645999 6 7 8 9 10 6 H 0.000000 7 C 2.137227 0.000000 8 H 2.371132 1.306924 0.000000 9 C 3.503895 1.510788 2.279814 0.000000 10 H 3.657725 2.096207 2.632103 1.090139 0.000000 11 H 3.948899 2.128137 3.201418 1.092691 1.759386 12 C 4.655126 2.565086 2.744912 1.526720 2.136247 13 H 4.975273 2.881994 3.108090 2.176874 3.055205 14 H 5.555425 3.489184 3.745895 2.157752 2.445406 15 H 4.676767 2.805656 2.456200 2.161775 2.485262 16 O 2.060142 2.302393 1.952650 3.042545 2.684469 17 O 2.499683 2.374859 1.287803 3.252787 3.216911 18 H 4.044628 2.825937 3.220611 3.457667 4.493120 19 O 2.369375 1.375936 2.247832 2.484216 3.306209 20 O 3.782489 2.316515 3.057966 2.738407 3.790555 11 12 13 14 15 11 H 0.000000 12 C 2.168782 0.000000 13 H 2.524102 1.087019 0.000000 14 H 2.509022 1.089482 1.763564 0.000000 15 H 3.070552 1.090139 1.768399 1.762075 0.000000 16 O 3.864039 3.972798 4.669463 4.703507 3.691033 17 O 4.229203 3.713991 4.239211 4.595858 3.166849 18 H 3.543292 3.557098 2.871474 4.486456 3.954441 19 O 2.625173 3.343128 3.217137 4.290028 3.742331 20 O 2.648006 3.072670 2.518357 3.928999 3.673817 16 17 18 19 20 16 O 0.000000 17 O 1.396297 0.000000 18 H 4.927657 4.415576 0.000000 19 O 3.427630 3.351643 1.859916 0.000000 20 O 4.582575 4.316748 0.963321 1.420866 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847421 -1.105145 1.199579 2 1 0 1.682911 -0.442607 2.047519 3 1 0 1.347600 -2.053864 1.391140 4 1 0 2.916150 -1.292319 1.108793 5 6 0 1.317764 -0.506560 -0.081436 6 1 0 1.522217 -1.161486 -0.934307 7 6 0 -0.190307 -0.169155 -0.127908 8 1 0 0.099313 0.732929 -1.028140 9 6 0 -0.806773 0.540215 1.054988 10 1 0 0.015763 1.018437 1.587098 11 1 0 -1.237875 -0.208369 1.724126 12 6 0 -1.838449 1.610367 0.706716 13 1 0 -2.711412 1.183267 0.219755 14 1 0 -2.167694 2.119303 1.612007 15 1 0 -1.399993 2.356490 0.043797 16 8 0 1.909889 0.758996 -0.297404 17 8 0 1.209608 1.276552 -1.388911 18 1 0 -2.488160 -1.135692 -1.458920 19 8 0 -0.825587 -1.278206 -0.637442 20 8 0 -2.238505 -1.174145 -0.529306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751899 1.1972742 1.0548715 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 512.7416570393 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 = 512.7295324151 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts069.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 = 0.7597 S= 0.5048 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) = -497.810006442 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.75373879D+02 **** Warning!!: The largest beta MO coefficient is 0.78071493D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.30D+01 3.00D+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= 1.15D+01 4.49D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.66D-01 1.16D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-02 1.37D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-04 1.62D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.00D-06 1.99D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.22D-08 1.95D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.32D-10 1.68D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.25D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.53D-14 1.35D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 90.18 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 -- -19.35945 -19.33950 -19.31656 -19.30254 -10.37327 Alpha occ. eigenvalues -- -10.35922 -10.30271 -10.29175 -10.28034 -1.27930 Alpha occ. eigenvalues -- -1.24443 -1.06364 -0.98307 -0.90266 -0.85544 Alpha occ. eigenvalues -- -0.79662 -0.74113 -0.68199 -0.65285 -0.63559 Alpha occ. eigenvalues -- -0.60491 -0.57954 -0.56237 -0.53754 -0.52902 Alpha occ. eigenvalues -- -0.51727 -0.49173 -0.49003 -0.48063 -0.46107 Alpha occ. eigenvalues -- -0.45348 -0.43885 -0.43342 -0.41348 -0.40435 Alpha occ. eigenvalues -- -0.33686 -0.30847 Alpha virt. eigenvalues -- 0.02567 0.03325 0.03573 0.04568 0.05111 Alpha virt. eigenvalues -- 0.05444 0.05862 0.06472 0.07283 0.07585 Alpha virt. eigenvalues -- 0.08231 0.08557 0.09863 0.10089 0.10919 Alpha virt. eigenvalues -- 0.11447 0.11809 0.12379 0.12864 0.13207 Alpha virt. eigenvalues -- 0.13582 0.14121 0.14378 0.14776 0.14998 Alpha virt. eigenvalues -- 0.15591 0.15753 0.16589 0.16880 0.17619 Alpha virt. eigenvalues -- 0.18318 0.18724 0.19334 0.19838 0.20073 Alpha virt. eigenvalues -- 0.21027 0.21233 0.22177 0.22471 0.23302 Alpha virt. eigenvalues -- 0.23802 0.24324 0.24763 0.25161 0.25626 Alpha virt. eigenvalues -- 0.25969 0.26514 0.27120 0.28048 0.28456 Alpha virt. eigenvalues -- 0.28696 0.28998 0.29434 0.29973 0.30547 Alpha virt. eigenvalues -- 0.31487 0.31894 0.32237 0.32866 0.33410 Alpha virt. eigenvalues -- 0.33763 0.34133 0.34627 0.35319 0.36152 Alpha virt. eigenvalues -- 0.36722 0.37059 0.37459 0.37894 0.38085 Alpha virt. eigenvalues -- 0.38360 0.39479 0.39590 0.40364 0.40495 Alpha virt. eigenvalues -- 0.40988 0.41400 0.41510 0.42132 0.42178 Alpha virt. eigenvalues -- 0.42355 0.43065 0.43983 0.44536 0.45027 Alpha virt. eigenvalues -- 0.45765 0.45894 0.46112 0.46832 0.47058 Alpha virt. eigenvalues -- 0.47525 0.48231 0.49374 0.49844 0.50372 Alpha virt. eigenvalues -- 0.50752 0.51201 0.52121 0.52248 0.53063 Alpha virt. eigenvalues -- 0.53640 0.54147 0.54915 0.55350 0.55677 Alpha virt. eigenvalues -- 0.56315 0.56508 0.57403 0.57708 0.58733 Alpha virt. eigenvalues -- 0.58957 0.60156 0.60293 0.62258 0.62583 Alpha virt. eigenvalues -- 0.62723 0.63115 0.63816 0.64561 0.65547 Alpha virt. eigenvalues -- 0.66131 0.67749 0.68686 0.69328 0.70035 Alpha virt. eigenvalues -- 0.70469 0.71020 0.71742 0.72177 0.72871 Alpha virt. eigenvalues -- 0.73275 0.74476 0.76225 0.76344 0.77139 Alpha virt. eigenvalues -- 0.77731 0.78080 0.79098 0.79192 0.79679 Alpha virt. eigenvalues -- 0.80969 0.81568 0.82093 0.82740 0.82869 Alpha virt. eigenvalues -- 0.83471 0.84471 0.85536 0.85840 0.86703 Alpha virt. eigenvalues -- 0.87028 0.87799 0.88291 0.88783 0.89422 Alpha virt. eigenvalues -- 0.90388 0.90549 0.91238 0.91801 0.92673 Alpha virt. eigenvalues -- 0.93119 0.93919 0.94486 0.94944 0.95393 Alpha virt. eigenvalues -- 0.96204 0.96527 0.97346 0.97968 0.98983 Alpha virt. eigenvalues -- 0.99328 0.99830 1.00991 1.01170 1.01893 Alpha virt. eigenvalues -- 1.02797 1.04302 1.04686 1.05011 1.05152 Alpha virt. eigenvalues -- 1.05642 1.06693 1.06849 1.07535 1.08245 Alpha virt. eigenvalues -- 1.09101 1.10336 1.11257 1.11348 1.12282 Alpha virt. eigenvalues -- 1.13414 1.13888 1.14649 1.15299 1.15847 Alpha virt. eigenvalues -- 1.16219 1.17381 1.17503 1.18892 1.18998 Alpha virt. eigenvalues -- 1.20097 1.20786 1.21194 1.21926 1.22524 Alpha virt. eigenvalues -- 1.24039 1.24251 1.24676 1.26269 1.26903 Alpha virt. eigenvalues -- 1.27495 1.28998 1.29210 1.29302 1.30097 Alpha virt. eigenvalues -- 1.30800 1.32631 1.33249 1.34042 1.34853 Alpha virt. eigenvalues -- 1.35320 1.36515 1.37641 1.38228 1.38580 Alpha virt. eigenvalues -- 1.39676 1.40158 1.41314 1.42441 1.43389 Alpha virt. eigenvalues -- 1.44175 1.44758 1.45930 1.46387 1.47743 Alpha virt. eigenvalues -- 1.48257 1.48811 1.48883 1.49890 1.50372 Alpha virt. eigenvalues -- 1.51112 1.52338 1.52842 1.54852 1.55185 Alpha virt. eigenvalues -- 1.55749 1.56751 1.57211 1.57544 1.58490 Alpha virt. eigenvalues -- 1.59357 1.59856 1.60176 1.60526 1.61501 Alpha virt. eigenvalues -- 1.62364 1.63020 1.63490 1.63874 1.64354 Alpha virt. eigenvalues -- 1.65128 1.66196 1.66968 1.67669 1.68432 Alpha virt. eigenvalues -- 1.69481 1.70327 1.70580 1.71829 1.73105 Alpha virt. eigenvalues -- 1.73689 1.75016 1.75979 1.76512 1.77287 Alpha virt. eigenvalues -- 1.77711 1.78649 1.79007 1.81525 1.82218 Alpha virt. eigenvalues -- 1.82441 1.83481 1.84277 1.85368 1.86373 Alpha virt. eigenvalues -- 1.86753 1.86872 1.89218 1.89891 1.90907 Alpha virt. eigenvalues -- 1.92682 1.93141 1.93678 1.94516 1.95350 Alpha virt. eigenvalues -- 1.96045 1.96948 1.98655 1.98817 2.00290 Alpha virt. eigenvalues -- 2.01431 2.02674 2.04145 2.04511 2.06442 Alpha virt. eigenvalues -- 2.07519 2.08755 2.10344 2.10893 2.12115 Alpha virt. eigenvalues -- 2.12702 2.13499 2.14575 2.15412 2.16781 Alpha virt. eigenvalues -- 2.17640 2.19513 2.20285 2.21108 2.21871 Alpha virt. eigenvalues -- 2.22683 2.24246 2.24926 2.26293 2.28229 Alpha virt. eigenvalues -- 2.29543 2.30935 2.31213 2.32181 2.32762 Alpha virt. eigenvalues -- 2.33163 2.34206 2.36285 2.36631 2.37456 Alpha virt. eigenvalues -- 2.40083 2.41518 2.42209 2.42653 2.45454 Alpha virt. eigenvalues -- 2.46171 2.47742 2.48636 2.50927 2.52649 Alpha virt. eigenvalues -- 2.53866 2.54094 2.57039 2.57782 2.59268 Alpha virt. eigenvalues -- 2.61234 2.62680 2.66492 2.67177 2.68443 Alpha virt. eigenvalues -- 2.69617 2.70398 2.71822 2.74835 2.76260 Alpha virt. eigenvalues -- 2.78358 2.79888 2.81314 2.82298 2.83963 Alpha virt. eigenvalues -- 2.85400 2.86757 2.88316 2.90838 2.93188 Alpha virt. eigenvalues -- 2.95327 2.97267 2.99028 2.99914 3.01896 Alpha virt. eigenvalues -- 3.02731 3.05504 3.08590 3.14016 3.14908 Alpha virt. eigenvalues -- 3.15298 3.17041 3.19335 3.20810 3.23144 Alpha virt. eigenvalues -- 3.24384 3.25466 3.27257 3.27956 3.30240 Alpha virt. eigenvalues -- 3.31052 3.31997 3.32472 3.33343 3.34994 Alpha virt. eigenvalues -- 3.37388 3.37920 3.40893 3.41098 3.42361 Alpha virt. eigenvalues -- 3.44830 3.45424 3.46047 3.47279 3.47788 Alpha virt. eigenvalues -- 3.50376 3.51592 3.52285 3.53197 3.54387 Alpha virt. eigenvalues -- 3.56116 3.57621 3.58602 3.59617 3.61301 Alpha virt. eigenvalues -- 3.62346 3.64861 3.65926 3.66378 3.68551 Alpha virt. eigenvalues -- 3.69251 3.70749 3.72250 3.73511 3.74777 Alpha virt. eigenvalues -- 3.75913 3.76785 3.79057 3.80357 3.81359 Alpha virt. eigenvalues -- 3.81401 3.82670 3.84585 3.86039 3.87727 Alpha virt. eigenvalues -- 3.87904 3.89845 3.91231 3.92247 3.93842 Alpha virt. eigenvalues -- 3.94915 3.96420 3.98282 3.98753 4.00798 Alpha virt. eigenvalues -- 4.02763 4.03460 4.03609 4.05227 4.06363 Alpha virt. eigenvalues -- 4.07125 4.09408 4.10290 4.11940 4.12734 Alpha virt. eigenvalues -- 4.14019 4.14463 4.16518 4.17105 4.20326 Alpha virt. eigenvalues -- 4.21458 4.22610 4.24662 4.26924 4.27804 Alpha virt. eigenvalues -- 4.29776 4.30559 4.32487 4.34477 4.35273 Alpha virt. eigenvalues -- 4.37069 4.38170 4.39620 4.40542 4.42503 Alpha virt. eigenvalues -- 4.44016 4.45503 4.46825 4.49126 4.49191 Alpha virt. eigenvalues -- 4.49756 4.51571 4.54546 4.56435 4.57533 Alpha virt. eigenvalues -- 4.60328 4.60934 4.61889 4.62295 4.64220 Alpha virt. eigenvalues -- 4.64476 4.65977 4.66162 4.68353 4.69304 Alpha virt. eigenvalues -- 4.71705 4.74275 4.76881 4.78471 4.80021 Alpha virt. eigenvalues -- 4.81993 4.82551 4.83873 4.86697 4.88121 Alpha virt. eigenvalues -- 4.90112 4.90491 4.93451 4.95447 4.97036 Alpha virt. eigenvalues -- 4.97885 4.99197 5.00405 5.02451 5.04016 Alpha virt. eigenvalues -- 5.05323 5.07296 5.08066 5.09419 5.12103 Alpha virt. eigenvalues -- 5.12568 5.16075 5.17135 5.17936 5.20394 Alpha virt. eigenvalues -- 5.20650 5.21722 5.23600 5.24271 5.26296 Alpha virt. eigenvalues -- 5.27865 5.30479 5.32508 5.36368 5.39025 Alpha virt. eigenvalues -- 5.41096 5.42779 5.43823 5.46138 5.48269 Alpha virt. eigenvalues -- 5.49831 5.53029 5.54503 5.56718 5.62108 Alpha virt. eigenvalues -- 5.63818 5.64953 5.68717 5.72600 5.73665 Alpha virt. eigenvalues -- 5.76788 5.81401 5.86516 5.88526 5.92425 Alpha virt. eigenvalues -- 5.94911 5.95864 5.97458 5.98305 6.01244 Alpha virt. eigenvalues -- 6.02278 6.05055 6.07780 6.09364 6.15493 Alpha virt. eigenvalues -- 6.17476 6.23026 6.25676 6.27515 6.29941 Alpha virt. eigenvalues -- 6.36398 6.43455 6.45374 6.48182 6.51553 Alpha virt. eigenvalues -- 6.52302 6.53371 6.55978 6.57544 6.59289 Alpha virt. eigenvalues -- 6.62090 6.63657 6.65694 6.66240 6.69804 Alpha virt. eigenvalues -- 6.71687 6.74891 6.77268 6.78198 6.86929 Alpha virt. eigenvalues -- 6.87881 6.89494 6.91173 6.94881 6.96864 Alpha virt. eigenvalues -- 6.98551 6.99747 7.02128 7.02652 7.07586 Alpha virt. eigenvalues -- 7.08630 7.11194 7.12083 7.17967 7.21475 Alpha virt. eigenvalues -- 7.22624 7.30136 7.35127 7.36870 7.43932 Alpha virt. eigenvalues -- 7.46149 7.55762 7.60591 7.66620 7.71511 Alpha virt. eigenvalues -- 7.86871 7.91870 8.00129 8.22364 8.38476 Alpha virt. eigenvalues -- 8.44288 14.12400 15.04316 15.37526 15.78135 Alpha virt. eigenvalues -- 17.32850 17.59649 18.06937 18.61526 19.07605 Beta occ. eigenvalues -- -19.35612 -19.33946 -19.31535 -19.29070 -10.36716 Beta occ. eigenvalues -- -10.35924 -10.30261 -10.29164 -10.28008 -1.27432 Beta occ. eigenvalues -- -1.23198 -1.05841 -0.96368 -0.89619 -0.85033 Beta occ. eigenvalues -- -0.78867 -0.73841 -0.67611 -0.63992 -0.62914 Beta occ. eigenvalues -- -0.59595 -0.57072 -0.55323 -0.53445 -0.52474 Beta occ. eigenvalues -- -0.50475 -0.48948 -0.48620 -0.46917 -0.45767 Beta occ. eigenvalues -- -0.44512 -0.42950 -0.41502 -0.40978 -0.38558 Beta occ. eigenvalues -- -0.31986 Beta virt. eigenvalues -- -0.04936 0.02696 0.03421 0.03633 0.04647 Beta virt. eigenvalues -- 0.05177 0.05510 0.05927 0.06594 0.07367 Beta virt. eigenvalues -- 0.07684 0.08350 0.08706 0.09997 0.10194 Beta virt. eigenvalues -- 0.11009 0.11528 0.11921 0.12446 0.12974 Beta virt. eigenvalues -- 0.13402 0.13741 0.14234 0.14478 0.14908 Beta virt. eigenvalues -- 0.15201 0.15701 0.15862 0.16698 0.17028 Beta virt. eigenvalues -- 0.17698 0.18392 0.18804 0.19653 0.19927 Beta virt. eigenvalues -- 0.20217 0.21448 0.21523 0.22274 0.22751 Beta virt. eigenvalues -- 0.23417 0.24109 0.24486 0.24875 0.25433 Beta virt. eigenvalues -- 0.25956 0.26094 0.26617 0.27221 0.28174 Beta virt. eigenvalues -- 0.28659 0.28816 0.29077 0.29554 0.30268 Beta virt. eigenvalues -- 0.30698 0.31653 0.32025 0.32317 0.32991 Beta virt. eigenvalues -- 0.33505 0.33989 0.34606 0.34697 0.35531 Beta virt. eigenvalues -- 0.36262 0.36790 0.37343 0.37614 0.37991 Beta virt. eigenvalues -- 0.38242 0.38529 0.39624 0.39708 0.40508 Beta virt. eigenvalues -- 0.40604 0.41102 0.41448 0.41706 0.42234 Beta virt. eigenvalues -- 0.42339 0.42480 0.43174 0.44085 0.44592 Beta virt. eigenvalues -- 0.45117 0.45896 0.45970 0.46278 0.46938 Beta virt. eigenvalues -- 0.47149 0.47614 0.48293 0.49475 0.49951 Beta virt. eigenvalues -- 0.50611 0.51114 0.51311 0.52302 0.52392 Beta virt. eigenvalues -- 0.53228 0.53673 0.54192 0.55013 0.55422 Beta virt. eigenvalues -- 0.55781 0.56363 0.56624 0.57581 0.57841 Beta virt. eigenvalues -- 0.58829 0.59108 0.60247 0.60376 0.62375 Beta virt. eigenvalues -- 0.62662 0.62806 0.63193 0.63902 0.64645 Beta virt. eigenvalues -- 0.65698 0.66288 0.67944 0.68775 0.69517 Beta virt. eigenvalues -- 0.70116 0.70514 0.71133 0.71852 0.72253 Beta virt. eigenvalues -- 0.72928 0.73366 0.74544 0.76288 0.76388 Beta virt. eigenvalues -- 0.77217 0.77798 0.78200 0.79200 0.79316 Beta virt. eigenvalues -- 0.79715 0.81054 0.81634 0.82146 0.82859 Beta virt. eigenvalues -- 0.82933 0.83607 0.84567 0.85598 0.85921 Beta virt. eigenvalues -- 0.86813 0.87112 0.87885 0.88352 0.88818 Beta virt. eigenvalues -- 0.89584 0.90504 0.90752 0.91313 0.91842 Beta virt. eigenvalues -- 0.92714 0.93175 0.94007 0.94544 0.95144 Beta virt. eigenvalues -- 0.95482 0.96268 0.96612 0.97484 0.98036 Beta virt. eigenvalues -- 0.99064 0.99461 0.99935 1.01052 1.01256 Beta virt. eigenvalues -- 1.02061 1.02890 1.04571 1.04762 1.05094 Beta virt. eigenvalues -- 1.05192 1.05703 1.06755 1.06961 1.07612 Beta virt. eigenvalues -- 1.08313 1.09308 1.10385 1.11331 1.11412 Beta virt. eigenvalues -- 1.12318 1.13481 1.14021 1.14830 1.15364 Beta virt. eigenvalues -- 1.15961 1.16369 1.17421 1.17662 1.18965 Beta virt. eigenvalues -- 1.19081 1.20166 1.20877 1.21251 1.22007 Beta virt. eigenvalues -- 1.22567 1.24123 1.24303 1.24706 1.26327 Beta virt. eigenvalues -- 1.27037 1.27548 1.29074 1.29272 1.29388 Beta virt. eigenvalues -- 1.30219 1.30898 1.32729 1.33344 1.34160 Beta virt. eigenvalues -- 1.34962 1.35478 1.36602 1.37729 1.38310 Beta virt. eigenvalues -- 1.38686 1.39755 1.40222 1.41403 1.42636 Beta virt. eigenvalues -- 1.43505 1.44229 1.44860 1.46050 1.46531 Beta virt. eigenvalues -- 1.47876 1.48362 1.48882 1.48954 1.49983 Beta virt. eigenvalues -- 1.50444 1.51239 1.52431 1.52963 1.54906 Beta virt. eigenvalues -- 1.55281 1.55874 1.56830 1.57402 1.57625 Beta virt. eigenvalues -- 1.58644 1.59404 1.60051 1.60264 1.60670 Beta virt. eigenvalues -- 1.61585 1.62415 1.63217 1.63602 1.64050 Beta virt. eigenvalues -- 1.64498 1.65231 1.66395 1.67043 1.67800 Beta virt. eigenvalues -- 1.68550 1.69596 1.70411 1.70709 1.71907 Beta virt. eigenvalues -- 1.73230 1.73886 1.75156 1.76135 1.76732 Beta virt. eigenvalues -- 1.77479 1.77871 1.78758 1.79171 1.81688 Beta virt. eigenvalues -- 1.82331 1.82562 1.83620 1.84422 1.85517 Beta virt. eigenvalues -- 1.86613 1.86898 1.87106 1.89379 1.90193 Beta virt. eigenvalues -- 1.91022 1.93021 1.93228 1.93837 1.94751 Beta virt. eigenvalues -- 1.95497 1.96220 1.97078 1.98850 1.98938 Beta virt. eigenvalues -- 2.00586 2.01506 2.02796 2.04430 2.04706 Beta virt. eigenvalues -- 2.06578 2.07757 2.08919 2.10458 2.10971 Beta virt. eigenvalues -- 2.12240 2.12887 2.13641 2.14793 2.15558 Beta virt. eigenvalues -- 2.16914 2.17842 2.19731 2.20424 2.21268 Beta virt. eigenvalues -- 2.22080 2.22869 2.24467 2.25220 2.26545 Beta virt. eigenvalues -- 2.28399 2.29798 2.31089 2.31523 2.32500 Beta virt. eigenvalues -- 2.33034 2.33465 2.34331 2.36486 2.36891 Beta virt. eigenvalues -- 2.37740 2.40361 2.41829 2.42487 2.42844 Beta virt. eigenvalues -- 2.45599 2.46369 2.47925 2.48973 2.51223 Beta virt. eigenvalues -- 2.52809 2.54177 2.54429 2.57266 2.58199 Beta virt. eigenvalues -- 2.59520 2.61502 2.63019 2.66781 2.67383 Beta virt. eigenvalues -- 2.68809 2.69796 2.70532 2.72145 2.75167 Beta virt. eigenvalues -- 2.76498 2.78671 2.80143 2.81643 2.82548 Beta virt. eigenvalues -- 2.84160 2.85588 2.87003 2.88501 2.91040 Beta virt. eigenvalues -- 2.93559 2.95617 2.97583 2.99345 3.00582 Beta virt. eigenvalues -- 3.02255 3.03028 3.06049 3.08868 3.14193 Beta virt. eigenvalues -- 3.15241 3.15565 3.17384 3.19566 3.21185 Beta virt. eigenvalues -- 3.23343 3.24754 3.25655 3.27695 3.28049 Beta virt. eigenvalues -- 3.30575 3.31251 3.32267 3.32741 3.33784 Beta virt. eigenvalues -- 3.35095 3.37503 3.38441 3.41056 3.41411 Beta virt. eigenvalues -- 3.42714 3.45052 3.45603 3.46219 3.47575 Beta virt. eigenvalues -- 3.47993 3.50572 3.51817 3.52455 3.53443 Beta virt. eigenvalues -- 3.54838 3.56404 3.57817 3.58938 3.59882 Beta virt. eigenvalues -- 3.61676 3.62644 3.65054 3.66127 3.66733 Beta virt. eigenvalues -- 3.68735 3.69499 3.71058 3.72446 3.73768 Beta virt. eigenvalues -- 3.74894 3.76039 3.76906 3.79448 3.80494 Beta virt. eigenvalues -- 3.81493 3.81669 3.83048 3.84855 3.86274 Beta virt. eigenvalues -- 3.87981 3.88283 3.90212 3.91546 3.92671 Beta virt. eigenvalues -- 3.94039 3.95232 3.96668 3.98478 3.99018 Beta virt. eigenvalues -- 4.01191 4.03190 4.03631 4.03868 4.05458 Beta virt. eigenvalues -- 4.06576 4.07497 4.09558 4.10584 4.12156 Beta virt. eigenvalues -- 4.13028 4.14331 4.14727 4.16850 4.17477 Beta virt. eigenvalues -- 4.20706 4.21732 4.22793 4.24966 4.27292 Beta virt. eigenvalues -- 4.27988 4.30137 4.30858 4.32954 4.34822 Beta virt. eigenvalues -- 4.35520 4.37268 4.38588 4.39715 4.40843 Beta virt. eigenvalues -- 4.42747 4.44530 4.45709 4.47107 4.49330 Beta virt. eigenvalues -- 4.49674 4.50058 4.51765 4.54682 4.56539 Beta virt. eigenvalues -- 4.57811 4.60488 4.61026 4.61998 4.62570 Beta virt. eigenvalues -- 4.64320 4.64610 4.66046 4.66479 4.68605 Beta virt. eigenvalues -- 4.69495 4.72107 4.74535 4.77126 4.78826 Beta virt. eigenvalues -- 4.80166 4.82153 4.82857 4.83998 4.86849 Beta virt. eigenvalues -- 4.88152 4.90327 4.90805 4.93650 4.95738 Beta virt. eigenvalues -- 4.97144 4.98163 4.99209 5.00497 5.02559 Beta virt. eigenvalues -- 5.04126 5.05439 5.07468 5.08201 5.09543 Beta virt. eigenvalues -- 5.12230 5.12858 5.16252 5.17201 5.18079 Beta virt. eigenvalues -- 5.20565 5.20777 5.21845 5.23705 5.24428 Beta virt. eigenvalues -- 5.26439 5.28011 5.30656 5.32633 5.36526 Beta virt. eigenvalues -- 5.39223 5.41250 5.42919 5.43977 5.46264 Beta virt. eigenvalues -- 5.48590 5.49925 5.53226 5.54756 5.56781 Beta virt. eigenvalues -- 5.62294 5.64145 5.65242 5.69119 5.72820 Beta virt. eigenvalues -- 5.73898 5.77085 5.81701 5.86760 5.89359 Beta virt. eigenvalues -- 5.92713 5.95041 5.96044 5.97628 5.98483 Beta virt. eigenvalues -- 6.01349 6.02518 6.05221 6.07941 6.09899 Beta virt. eigenvalues -- 6.16065 6.17781 6.23799 6.26003 6.28151 Beta virt. eigenvalues -- 6.30218 6.36765 6.43610 6.45929 6.48811 Beta virt. eigenvalues -- 6.51740 6.52478 6.53488 6.56726 6.57661 Beta virt. eigenvalues -- 6.60050 6.63283 6.64136 6.66424 6.67573 Beta virt. eigenvalues -- 6.70670 6.72320 6.75469 6.77792 6.79223 Beta virt. eigenvalues -- 6.87334 6.88483 6.90199 6.92050 6.95487 Beta virt. eigenvalues -- 6.97048 6.99859 7.00368 7.03014 7.03977 Beta virt. eigenvalues -- 7.08381 7.09990 7.11648 7.13408 7.20002 Beta virt. eigenvalues -- 7.22193 7.23323 7.31507 7.35769 7.37678 Beta virt. eigenvalues -- 7.44701 7.46913 7.57207 7.61449 7.67874 Beta virt. eigenvalues -- 7.72414 7.87379 7.92751 8.02017 8.22473 Beta virt. eigenvalues -- 8.38780 8.44739 14.13885 15.04527 15.37941 Beta virt. eigenvalues -- 15.78266 17.32964 17.59752 18.07252 18.61649 Beta virt. eigenvalues -- 19.07993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.078794 0.371671 0.369767 0.465797 -0.190502 -0.093135 2 H 0.371671 0.450697 -0.025362 -0.028127 -0.010006 0.005688 3 H 0.369767 -0.025362 0.348488 0.005012 0.032831 -0.011157 4 H 0.465797 -0.028127 0.005012 0.459001 -0.081149 -0.016883 5 C -0.190502 -0.010006 0.032831 -0.081149 6.023245 0.373430 6 H -0.093135 0.005688 -0.011157 -0.016883 0.373430 0.496140 7 C -0.030624 -0.046587 0.014383 0.018177 -0.443325 -0.093179 8 H -0.015248 -0.003371 -0.000385 0.004414 -0.151423 -0.051767 9 C -0.015512 -0.009420 -0.002587 0.007275 -0.088736 0.031964 10 H -0.017676 -0.006798 -0.000938 -0.002061 0.073477 0.008295 11 H -0.008201 -0.010306 -0.001468 0.003003 -0.087792 -0.001479 12 C 0.004027 0.002747 0.000302 -0.000174 -0.016781 0.001286 13 H 0.000570 -0.000270 -0.000044 0.000014 0.006409 0.000831 14 H 0.001114 0.001636 -0.000079 -0.000175 0.004030 0.000274 15 H 0.003525 0.000257 0.000307 0.000199 0.001102 -0.000321 16 O 0.056720 0.019777 -0.007010 0.006444 -0.095997 -0.071386 17 O -0.012103 -0.000536 -0.000756 0.002466 0.021459 0.007357 18 H 0.000229 -0.000148 -0.000027 0.000180 -0.012831 -0.002026 19 O 0.035496 0.002056 0.006597 -0.004194 0.144470 0.002472 20 O -0.001574 -0.000899 -0.001154 -0.000162 0.034415 -0.001350 7 8 9 10 11 12 1 C -0.030624 -0.015248 -0.015512 -0.017676 -0.008201 0.004027 2 H -0.046587 -0.003371 -0.009420 -0.006798 -0.010306 0.002747 3 H 0.014383 -0.000385 -0.002587 -0.000938 -0.001468 0.000302 4 H 0.018177 0.004414 0.007275 -0.002061 0.003003 -0.000174 5 C -0.443325 -0.151423 -0.088736 0.073477 -0.087792 -0.016781 6 H -0.093179 -0.051767 0.031964 0.008295 -0.001479 0.001286 7 C 7.017957 0.337885 -0.243563 -0.212996 0.019813 0.004535 8 H 0.337885 0.725597 -0.118370 -0.054559 0.017127 -0.024065 9 C -0.243563 -0.118370 5.815994 0.358546 0.488653 -0.084695 10 H -0.212996 -0.054559 0.358546 0.638540 -0.104035 -0.061931 11 H 0.019813 0.017127 0.488653 -0.104035 0.568427 -0.048263 12 C 0.004535 -0.024065 -0.084695 -0.061931 -0.048263 6.060128 13 H -0.043902 -0.026645 0.014659 0.020087 -0.017739 0.378909 14 H 0.035473 0.006393 -0.067279 -0.021888 -0.008890 0.457583 15 H -0.018670 -0.024854 0.024549 -0.004461 -0.006647 0.387070 16 O -0.033386 -0.046256 0.033159 0.006835 0.003240 0.012240 17 O -0.198333 0.010667 0.033945 0.001103 -0.000818 -0.005391 18 H 0.022994 0.011361 0.015159 -0.002518 0.007001 -0.000757 19 O -0.659979 0.005006 0.096091 0.017818 -0.011384 0.026864 20 O -0.124882 -0.011287 -0.025911 0.027017 -0.037505 -0.031405 13 14 15 16 17 18 1 C 0.000570 0.001114 0.003525 0.056720 -0.012103 0.000229 2 H -0.000270 0.001636 0.000257 0.019777 -0.000536 -0.000148 3 H -0.000044 -0.000079 0.000307 -0.007010 -0.000756 -0.000027 4 H 0.000014 -0.000175 0.000199 0.006444 0.002466 0.000180 5 C 0.006409 0.004030 0.001102 -0.095997 0.021459 -0.012831 6 H 0.000831 0.000274 -0.000321 -0.071386 0.007357 -0.002026 7 C -0.043902 0.035473 -0.018670 -0.033386 -0.198333 0.022994 8 H -0.026645 0.006393 -0.024854 -0.046256 0.010667 0.011361 9 C 0.014659 -0.067279 0.024549 0.033159 0.033945 0.015159 10 H 0.020087 -0.021888 -0.004461 0.006835 0.001103 -0.002518 11 H -0.017739 -0.008890 -0.006647 0.003240 -0.000818 0.007001 12 C 0.378909 0.457583 0.387070 0.012240 -0.005391 -0.000757 13 H 0.373805 -0.012487 0.006482 0.001074 -0.000171 -0.006229 14 H -0.012487 0.387199 -0.001818 -0.000504 0.001885 -0.000073 15 H 0.006482 -0.001818 0.371294 0.005330 0.016615 0.000450 16 O 0.001074 -0.000504 0.005330 8.790560 -0.209305 -0.000400 17 O -0.000171 0.001885 0.016615 -0.209305 8.834588 0.000579 18 H -0.006229 -0.000073 0.000450 -0.000400 0.000579 0.671498 19 O -0.004662 -0.000527 0.001301 0.014740 0.006798 0.019362 20 O 0.002160 -0.005990 0.000917 0.002027 0.003308 0.148178 19 20 1 C 0.035496 -0.001574 2 H 0.002056 -0.000899 3 H 0.006597 -0.001154 4 H -0.004194 -0.000162 5 C 0.144470 0.034415 6 H 0.002472 -0.001350 7 C -0.659979 -0.124882 8 H 0.005006 -0.011287 9 C 0.096091 -0.025911 10 H 0.017818 0.027017 11 H -0.011384 -0.037505 12 C 0.026864 -0.031405 13 H -0.004662 0.002160 14 H -0.000527 -0.005990 15 H 0.001301 0.000917 16 O 0.014740 0.002027 17 O 0.006798 0.003308 18 H 0.019362 0.148178 19 O 9.068813 -0.179033 20 O -0.179033 8.444685 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015399 -0.001742 -0.008422 0.006364 -0.007736 0.002824 2 H -0.001742 0.000873 -0.002156 0.000234 0.001149 0.002382 3 H -0.008422 -0.002156 0.005421 -0.000196 0.004466 -0.002651 4 H 0.006364 0.000234 -0.000196 -0.000466 -0.001130 -0.001440 5 C -0.007736 0.001149 0.004466 -0.001130 0.019436 -0.005589 6 H 0.002824 0.002382 -0.002651 -0.001440 -0.005589 0.021762 7 C -0.002464 -0.002243 0.002722 -0.000543 -0.055503 -0.035201 8 H 0.000734 -0.000283 -0.000452 -0.000211 0.010127 -0.007499 9 C -0.005167 -0.001336 0.001501 -0.000117 0.006337 -0.001169 10 H 0.002239 0.001142 -0.000679 -0.000051 0.000807 0.000918 11 H -0.001586 -0.000792 0.000751 -0.000133 0.001872 -0.000127 12 C -0.000515 -0.000187 0.000147 -0.000054 -0.001807 -0.000205 13 H 0.000111 0.000070 -0.000018 0.000002 0.000492 -0.000016 14 H 0.000103 0.000050 -0.000084 0.000004 -0.000132 0.000086 15 H -0.000523 -0.000177 0.000072 0.000002 0.000404 -0.000179 16 O 0.003147 0.000599 -0.000649 -0.000083 -0.003633 0.000197 17 O 0.005614 0.001757 -0.001281 -0.000392 0.020732 0.017458 18 H -0.000188 -0.000062 0.000088 -0.000015 0.000037 -0.000144 19 O 0.000116 0.000089 0.000311 0.000100 0.001797 0.005243 20 O 0.001292 0.000382 -0.000737 0.000015 0.003638 0.001455 7 8 9 10 11 12 1 C -0.002464 0.000734 -0.005167 0.002239 -0.001586 -0.000515 2 H -0.002243 -0.000283 -0.001336 0.001142 -0.000792 -0.000187 3 H 0.002722 -0.000452 0.001501 -0.000679 0.000751 0.000147 4 H -0.000543 -0.000211 -0.000117 -0.000051 -0.000133 -0.000054 5 C -0.055503 0.010127 0.006337 0.000807 0.001872 -0.001807 6 H -0.035201 -0.007499 -0.001169 0.000918 -0.000127 -0.000205 7 C 0.932367 -0.002092 -0.044533 -0.024185 0.002183 0.028133 8 H -0.002092 -0.070536 0.005318 0.005242 -0.002058 0.000560 9 C -0.044533 0.005318 0.015838 0.001296 0.004887 -0.011998 10 H -0.024185 0.005242 0.001296 0.006152 -0.000381 -0.005016 11 H 0.002183 -0.002058 0.004887 -0.000381 0.006428 0.001296 12 C 0.028133 0.000560 -0.011998 -0.005016 0.001296 0.022830 13 H -0.003842 0.001214 0.001990 0.000921 -0.000946 -0.003662 14 H -0.001912 -0.000342 -0.000542 -0.000651 0.000187 0.002399 15 H -0.000102 -0.000077 0.001943 0.000684 0.000185 -0.001675 16 O 0.001550 0.005404 -0.001675 -0.002738 0.000334 0.000531 17 O -0.152869 -0.058513 0.007525 0.006558 -0.000415 -0.004985 18 H 0.008888 -0.000947 -0.001213 -0.000005 -0.000106 0.000218 19 O -0.105283 0.007708 0.007573 0.001297 -0.000556 -0.001782 20 O -0.021742 0.002776 -0.003505 0.001085 -0.001113 -0.002039 13 14 15 16 17 18 1 C 0.000111 0.000103 -0.000523 0.003147 0.005614 -0.000188 2 H 0.000070 0.000050 -0.000177 0.000599 0.001757 -0.000062 3 H -0.000018 -0.000084 0.000072 -0.000649 -0.001281 0.000088 4 H 0.000002 0.000004 0.000002 -0.000083 -0.000392 -0.000015 5 C 0.000492 -0.000132 0.000404 -0.003633 0.020732 0.000037 6 H -0.000016 0.000086 -0.000179 0.000197 0.017458 -0.000144 7 C -0.003842 -0.001912 -0.000102 0.001550 -0.152869 0.008888 8 H 0.001214 -0.000342 -0.000077 0.005404 -0.058513 -0.000947 9 C 0.001990 -0.000542 0.001943 -0.001675 0.007525 -0.001213 10 H 0.000921 -0.000651 0.000684 -0.002738 0.006558 -0.000005 11 H -0.000946 0.000187 0.000185 0.000334 -0.000415 -0.000106 12 C -0.003662 0.002399 -0.001675 0.000531 -0.004985 0.000218 13 H -0.001179 0.001010 -0.000146 -0.000174 0.000984 -0.000250 14 H 0.001010 -0.002646 0.000529 0.000014 0.000339 -0.000061 15 H -0.000146 0.000529 -0.001402 -0.000565 0.000512 0.000025 16 O -0.000174 0.000014 -0.000565 0.058980 -0.034178 0.000056 17 O 0.000984 0.000339 0.000512 -0.034178 0.626723 -0.000727 18 H -0.000250 -0.000061 0.000025 0.000056 -0.000727 0.002953 19 O 0.000347 0.000101 0.000208 -0.000447 0.014012 -0.001616 20 O 0.000812 0.000290 -0.000268 -0.000373 0.003277 -0.002922 19 20 1 C 0.000116 0.001292 2 H 0.000089 0.000382 3 H 0.000311 -0.000737 4 H 0.000100 0.000015 5 C 0.001797 0.003638 6 H 0.005243 0.001455 7 C -0.105283 -0.021742 8 H 0.007708 0.002776 9 C 0.007573 -0.003505 10 H 0.001297 0.001085 11 H -0.000556 -0.001113 12 C -0.001782 -0.002039 13 H 0.000347 0.000812 14 H 0.000101 0.000290 15 H 0.000208 -0.000268 16 O -0.000447 -0.000373 17 O 0.014012 0.003277 18 H -0.001616 -0.002922 19 O 0.173667 -0.004611 20 O -0.004611 0.013316 Mulliken charges and spin densities: 1 2 1 C -1.003134 0.009600 2 H 0.287301 -0.000253 3 H 0.273280 -0.001846 4 H 0.160944 0.001891 5 C 0.463675 -0.004237 6 H 0.414945 -0.001897 7 C 0.678210 0.523330 8 H 0.409781 -0.103927 9 C -0.263922 -0.017047 10 H 0.338145 -0.005367 11 H 0.237262 0.009913 12 C -1.062229 0.022190 13 H 0.307147 -0.002280 14 H 0.224122 -0.001257 15 H 0.237372 -0.000551 16 O -0.487901 0.026297 17 O -0.513357 0.452129 18 H 0.128020 0.004009 19 O -0.588107 0.098273 20 O -0.241555 -0.008971 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.281609 0.009392 5 C 0.878619 -0.006133 7 C 0.678210 0.523330 9 C 0.311486 -0.012500 12 C -0.293588 0.018101 16 O -0.487901 0.026297 17 O -0.103576 0.348202 19 O -0.588107 0.098273 20 O -0.113535 -0.004962 APT charges: 1 1 C 0.026574 2 H 0.007811 3 H 0.018772 4 H 0.001102 5 C 0.322839 6 H -0.043195 7 C 0.603101 8 H -0.244918 9 C 0.001303 10 H 0.003694 11 H -0.017175 12 C 0.067559 13 H 0.001799 14 H -0.018187 15 H 0.000664 16 O -0.339115 17 O 0.007688 18 H 0.264921 19 O -0.367258 20 O -0.297981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054259 5 C 0.279644 7 C 0.603101 9 C -0.012178 12 C 0.051835 16 O -0.339115 17 O -0.237230 19 O -0.367258 20 O -0.033059 Electronic spatial extent (au): = 1295.5047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0861 Y= -1.7153 Z= 0.9148 Tot= 2.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2382 YY= -58.1838 ZZ= -52.4465 XY= -5.3501 XZ= 6.5360 YZ= 3.2775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7179 YY= -3.2276 ZZ= 2.5097 XY= -5.3501 XZ= 6.5360 YZ= 3.2775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1664 YYY= -4.8940 ZZZ= -10.0192 XYY= -1.7595 XXY= -11.9696 XXZ= -10.9339 XZZ= -12.8759 YZZ= -6.8555 YYZ= -0.0186 XYZ= -2.2269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -815.4051 YYYY= -466.3553 ZZZZ= -315.5630 XXXY= 16.0585 XXXZ= 42.6524 YYYX= 14.0587 YYYZ= 3.8625 ZZZX= 21.9668 ZZZY= 14.0692 XXYY= -222.2369 XXZZ= -171.1544 YYZZ= -126.2587 XXYZ= 17.7220 YYXZ= 7.6869 ZZXY= 12.7840 N-N= 5.127295324151D+02 E-N=-2.192274264416D+03 KE= 4.949762715280D+02 Exact polarizability: 105.907 5.015 84.663 -2.658 -4.596 79.971 Approx polarizability: 103.840 8.535 92.443 -0.962 -6.378 89.194 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00345 3.87898 1.38412 1.29389 2 H(1) -0.00020 -0.90371 -0.32247 -0.30145 3 H(1) 0.00015 0.64850 0.23140 0.21632 4 H(1) 0.00135 6.03921 2.15494 2.01446 5 C(13) -0.01631 -18.33037 -6.54073 -6.11435 6 H(1) -0.00030 -1.35748 -0.48438 -0.45281 7 C(13) 0.04300 48.34395 17.25032 16.12580 8 H(1) -0.01242 -55.50323 -19.80493 -18.51388 9 C(13) 0.00497 5.58231 1.99191 1.86206 10 H(1) 0.00039 1.72758 0.61644 0.57626 11 H(1) 0.00870 38.86811 13.86911 12.96501 12 C(13) 0.01421 15.97515 5.70033 5.32873 13 H(1) -0.00021 -0.93614 -0.33404 -0.31226 14 H(1) -0.00017 -0.75012 -0.26766 -0.25021 15 H(1) -0.00024 -1.06163 -0.37882 -0.35412 16 O(17) 0.04224 -25.60367 -9.13602 -8.54046 17 O(17) 0.04344 -26.33046 -9.39536 -8.78290 18 H(1) 0.00151 6.73303 2.40251 2.24590 19 O(17) 0.01972 -11.95639 -4.26634 -3.98822 20 O(17) 0.02144 -12.99907 -4.63839 -4.33602 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000023 -0.005046 0.005070 2 Atom -0.000556 -0.003337 0.003894 3 Atom -0.001207 0.001578 -0.000371 4 Atom 0.001788 -0.001118 -0.000671 5 Atom 0.031225 -0.010644 -0.020581 6 Atom 0.001983 0.004854 -0.006837 7 Atom -0.279353 0.057056 0.222297 8 Atom 0.017711 0.005573 -0.023284 9 Atom -0.012269 -0.017030 0.029299 10 Atom -0.005778 -0.002488 0.008265 11 Atom -0.002708 -0.002227 0.004935 12 Atom 0.004603 0.004259 -0.008862 13 Atom 0.005782 -0.002525 -0.003257 14 Atom -0.000104 0.000042 0.000063 15 Atom -0.000233 0.004134 -0.003900 16 Atom 0.141742 -0.064950 -0.076792 17 Atom 1.461891 -0.870278 -0.591613 18 Atom 0.006099 -0.002843 -0.003256 19 Atom -0.289095 0.002428 0.286667 20 Atom -0.015400 0.009904 0.005496 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004804 0.010962 -0.007092 2 Atom -0.000784 0.003935 -0.001574 3 Atom -0.002502 0.002357 -0.004662 4 Atom -0.002268 0.001787 -0.002065 5 Atom 0.022995 0.002930 -0.008623 6 Atom -0.006204 -0.004124 0.001209 7 Atom -0.068332 0.081987 -0.432520 8 Atom 0.094674 -0.070582 -0.087211 9 Atom -0.006710 -0.018385 0.007007 10 Atom 0.002277 -0.001142 0.006714 11 Atom 0.002023 -0.006780 0.000202 12 Atom -0.015489 -0.002566 0.001934 13 Atom -0.003367 -0.001335 0.000717 14 Atom -0.002633 -0.002672 0.002370 15 Atom -0.005425 -0.002696 0.001397 16 Atom -0.112507 -0.184658 0.086935 17 Atom 0.604020 -1.022254 -0.255216 18 Atom 0.002481 0.004640 0.001512 19 Atom 0.039853 -0.054932 -0.453633 20 Atom -0.022774 0.023988 -0.011625 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0092 -1.231 -0.439 -0.411 -0.5047 0.5524 0.6634 1 C(13) Bbb -0.0079 -1.060 -0.378 -0.354 0.6457 0.7516 -0.1347 Bcc 0.0171 2.292 0.818 0.764 0.5731 -0.3604 0.7360 Baa -0.0037 -1.956 -0.698 -0.653 -0.0328 0.9749 0.2200 2 H(1) Bbb -0.0028 -1.513 -0.540 -0.505 0.8687 0.1366 -0.4761 Bcc 0.0065 3.469 1.238 1.157 0.4942 -0.1756 0.8514 Baa -0.0042 -2.238 -0.799 -0.747 -0.1409 0.5844 0.7992 3 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 0.9089 0.3965 -0.1296 Bcc 0.0068 3.644 1.300 1.216 -0.3926 0.7081 -0.5870 Baa -0.0031 -1.630 -0.582 -0.544 0.1652 0.8033 0.5722 4 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 -0.6468 -0.3497 0.6778 Bcc 0.0044 2.329 0.831 0.777 0.7446 -0.4820 0.4618 Baa -0.0298 -3.995 -1.425 -1.333 -0.2803 0.6538 0.7029 5 C(13) Bbb -0.0116 -1.560 -0.557 -0.520 0.2940 -0.6385 0.7112 Bcc 0.0414 5.555 1.982 1.853 0.9138 0.4060 -0.0133 Baa -0.0086 -4.585 -1.636 -1.530 0.4170 0.1113 0.9021 6 H(1) Bbb -0.0019 -1.026 -0.366 -0.342 0.6472 0.6605 -0.3807 Bcc 0.0105 5.611 2.002 1.872 -0.6381 0.7426 0.2034 Baa -0.3007 -40.349 -14.397 -13.459 0.0480 0.7734 0.6321 7 C(13) Bbb -0.2924 -39.236 -14.000 -13.088 0.9914 0.0400 -0.1243 Bcc 0.5931 79.585 28.398 26.547 0.1214 -0.6327 0.7649 Baa -0.0987 -52.651 -18.787 -17.562 -0.1877 0.7249 0.6628 8 H(1) Bbb -0.0719 -38.345 -13.682 -12.790 0.7690 -0.3113 0.5583 Bcc 0.1705 90.995 32.469 30.353 0.6111 0.6145 -0.4990 Baa -0.0226 -3.036 -1.083 -1.013 0.7292 0.6632 0.1687 9 C(13) Bbb -0.0151 -2.027 -0.723 -0.676 -0.5822 0.7308 -0.3564 Bcc 0.0377 5.063 1.806 1.689 -0.3596 0.1617 0.9190 Baa -0.0083 -4.424 -1.579 -1.476 0.7116 -0.6326 0.3056 10 H(1) Bbb -0.0032 -1.706 -0.609 -0.569 0.7026 0.6424 -0.3062 Bcc 0.0115 6.131 2.188 2.045 -0.0026 0.4326 0.9016 Baa -0.0073 -3.918 -1.398 -1.307 0.8201 -0.3425 0.4585 11 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 0.2580 0.9364 0.2380 Bcc 0.0090 4.781 1.706 1.595 -0.5108 -0.0769 0.8563 Baa -0.0112 -1.497 -0.534 -0.499 0.7023 0.6791 0.2135 12 C(13) Bbb -0.0091 -1.223 -0.437 -0.408 -0.0752 -0.2274 0.9709 Bcc 0.0203 2.720 0.971 0.907 0.7079 -0.6979 -0.1087 Baa -0.0039 -2.056 -0.734 -0.686 0.2210 0.8332 -0.5068 13 H(1) Bbb -0.0033 -1.780 -0.635 -0.594 0.2873 0.4410 0.8503 Bcc 0.0072 3.836 1.369 1.280 0.9320 -0.3335 -0.1420 Baa -0.0028 -1.494 -0.533 -0.498 0.8117 0.3883 0.4363 14 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 0.0256 0.7226 -0.6908 Bcc 0.0051 2.730 0.974 0.911 0.5835 -0.5719 -0.5766 Baa -0.0056 -3.009 -1.074 -1.004 0.6089 0.2294 0.7594 15 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 -0.5542 -0.5618 0.6142 Bcc 0.0084 4.474 1.596 1.492 -0.5675 0.7948 0.2149 Baa -0.1872 13.546 4.833 4.518 0.4078 -0.2493 0.8784 16 O(17) Bbb -0.1141 8.255 2.946 2.754 0.4342 0.8992 0.0536 Bcc 0.3013 -21.801 -7.779 -7.272 0.8032 -0.3595 -0.4750 Baa -1.0218 73.937 26.382 24.663 0.0368 0.8186 0.5731 17 O(17) Bbb -1.0103 73.108 26.087 24.386 0.4314 -0.5304 0.7298 Bcc 2.0321 -147.044 -52.469 -49.049 0.9014 0.2204 -0.3726 Baa -0.0053 -2.817 -1.005 -0.940 -0.3207 -0.2418 0.9158 18 H(1) Bbb -0.0034 -1.837 -0.656 -0.613 -0.3119 0.9399 0.1389 Bcc 0.0087 4.654 1.661 1.553 0.8943 0.2411 0.3769 Baa -0.3308 23.939 8.542 7.985 0.0110 0.8054 0.5926 19 O(17) Bbb -0.2941 21.283 7.594 7.099 0.9972 -0.0527 0.0532 Bcc 0.6250 -45.222 -16.136 -15.084 -0.0740 -0.5904 0.8037 Baa -0.0355 2.568 0.916 0.857 0.8537 0.3239 -0.4077 20 O(17) Bbb -0.0039 0.279 0.100 0.093 0.0680 0.7070 0.7039 Bcc 0.0394 -2.848 -1.016 -0.950 -0.5163 0.6287 -0.5816 --------------------------------------------------------------------------------- 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 ----1968.7606 -7.2853 -5.9997 -0.0009 -0.0007 -0.0007 Low frequencies --- 6.7201 72.7730 82.3480 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.3783799 123.6139390 13.6440650 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 -- -1968.7605 72.7648 82.3419 Red. masses -- 1.1131 4.9237 2.2859 Frc consts -- 2.5420 0.0154 0.0091 IR Inten -- 1125.2925 5.3913 2.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 -0.15 -0.10 0.06 0.00 -0.02 2 1 0.00 0.00 0.00 -0.15 -0.26 -0.03 0.04 -0.03 0.00 3 1 0.00 0.00 0.00 -0.10 -0.17 -0.26 0.13 -0.03 -0.04 4 1 0.00 0.01 -0.01 -0.08 -0.13 -0.05 0.07 0.08 -0.05 5 6 0.00 0.01 -0.01 0.00 0.01 -0.06 0.00 0.01 0.00 6 1 0.00 -0.01 0.00 0.03 0.11 -0.13 0.02 0.04 -0.02 7 6 -0.01 -0.05 0.04 0.00 0.03 -0.08 -0.01 -0.06 0.03 8 1 0.72 0.54 -0.43 0.05 0.06 -0.04 -0.07 -0.05 0.03 9 6 0.00 0.00 -0.01 0.00 0.05 -0.10 -0.05 -0.07 0.02 10 1 0.01 0.00 -0.02 0.00 0.04 -0.10 -0.07 -0.25 0.21 11 1 0.00 0.00 -0.01 -0.04 0.08 -0.09 -0.29 -0.06 -0.13 12 6 0.00 0.00 0.00 0.03 0.06 -0.17 0.19 0.13 -0.07 13 1 0.00 0.00 0.00 0.07 0.07 -0.25 0.27 0.33 -0.39 14 1 0.00 0.00 0.00 -0.04 0.06 -0.20 0.00 0.02 -0.07 15 1 0.00 0.00 0.00 0.09 0.06 -0.13 0.47 0.18 0.18 16 8 0.02 -0.01 0.02 0.00 0.03 0.11 -0.07 0.04 0.02 17 8 -0.06 -0.01 -0.01 0.07 0.14 0.11 -0.11 0.02 0.03 18 1 0.00 -0.01 0.00 -0.26 -0.26 0.38 0.06 -0.05 -0.07 19 8 0.00 0.01 0.00 -0.01 0.03 -0.09 0.00 -0.07 0.05 20 8 0.00 0.00 0.00 0.01 -0.18 0.31 0.00 -0.01 -0.05 4 5 6 A A A Frequencies -- 126.2570 171.4681 190.9494 Red. masses -- 2.4326 1.0869 1.1429 Frc consts -- 0.0228 0.0188 0.0246 IR Inten -- 8.4789 118.0308 1.0373 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.08 -0.01 -0.01 -0.01 0.03 0.02 0.02 2 1 -0.09 -0.24 0.01 0.01 -0.01 -0.01 -0.44 -0.23 0.12 3 1 0.19 -0.20 -0.23 -0.03 0.00 -0.01 0.46 -0.26 -0.26 4 1 0.08 0.08 -0.06 -0.02 -0.04 -0.02 0.14 0.56 0.17 5 6 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 6 1 0.03 0.06 -0.08 -0.01 0.00 -0.01 0.02 -0.01 0.02 7 6 0.01 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 -0.03 -0.07 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 9 6 0.08 0.10 -0.03 0.00 0.01 0.00 -0.01 -0.02 0.00 10 1 0.11 0.23 -0.20 0.00 0.02 0.00 -0.02 -0.02 0.01 11 1 0.20 0.18 0.13 0.02 0.00 0.01 -0.02 -0.03 -0.02 12 6 -0.02 -0.01 -0.09 -0.02 0.00 0.02 -0.01 -0.01 0.01 13 1 -0.13 -0.16 0.24 0.04 0.00 -0.07 0.00 0.01 -0.03 14 1 0.19 0.23 -0.15 -0.09 -0.08 0.04 -0.03 -0.05 0.02 15 1 -0.19 -0.18 -0.39 0.00 0.06 0.10 0.00 0.02 0.05 16 8 -0.05 0.03 0.06 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.05 0.05 0.07 0.01 0.00 0.00 0.02 -0.04 -0.03 18 1 0.14 0.02 -0.12 0.00 -0.97 -0.06 -0.06 -0.04 0.04 19 8 -0.01 -0.09 0.16 0.01 0.00 0.03 -0.02 0.02 -0.04 20 8 -0.02 0.06 -0.08 0.00 0.05 -0.02 -0.02 0.03 0.03 7 8 9 A A A Frequencies -- 202.1438 216.6795 247.9429 Red. masses -- 2.2046 2.6149 2.0418 Frc consts -- 0.0531 0.0723 0.0740 IR Inten -- 2.8391 10.3420 2.3828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.07 0.08 -0.15 -0.08 -0.04 0.04 -0.04 -0.04 2 1 -0.25 0.09 0.04 -0.32 -0.23 0.05 0.05 -0.12 0.03 3 1 -0.13 0.07 0.05 -0.13 -0.14 -0.27 0.10 -0.09 -0.09 4 1 -0.11 0.09 0.22 -0.13 -0.01 0.09 0.05 0.02 -0.11 5 6 0.00 0.01 -0.01 -0.03 0.05 -0.02 -0.04 0.02 0.03 6 1 0.12 0.01 0.03 -0.03 0.08 -0.04 -0.14 0.00 0.01 7 6 0.00 -0.05 -0.09 -0.01 0.06 -0.01 -0.04 0.06 0.07 8 1 -0.01 -0.05 -0.09 0.02 0.03 -0.09 -0.02 0.06 0.09 9 6 0.10 -0.03 -0.05 0.03 0.09 0.01 -0.12 0.02 0.07 10 1 0.17 -0.08 -0.13 0.05 0.10 -0.03 -0.12 -0.07 0.16 11 1 0.14 -0.02 -0.01 0.09 0.07 0.02 -0.23 0.02 -0.01 12 6 0.14 0.04 0.10 -0.02 0.07 0.11 -0.02 0.12 0.03 13 1 -0.07 0.07 0.45 0.11 0.11 -0.15 -0.23 0.12 0.39 14 1 0.50 0.23 0.12 -0.23 -0.22 0.20 0.33 0.46 -0.04 15 1 0.03 -0.13 -0.16 0.01 0.31 0.40 -0.06 -0.16 -0.32 16 8 -0.07 0.05 0.04 -0.01 0.04 -0.01 0.04 -0.04 -0.04 17 8 -0.02 0.01 -0.02 0.04 -0.04 -0.09 0.01 -0.03 -0.01 18 1 -0.05 -0.23 -0.01 0.19 0.23 -0.09 0.05 -0.21 -0.05 19 8 0.00 -0.05 -0.07 0.07 -0.04 0.12 0.05 0.06 -0.03 20 8 0.00 -0.04 -0.01 0.06 -0.13 -0.07 0.04 -0.12 -0.05 10 11 12 A A A Frequencies -- 263.3194 293.1471 325.5903 Red. masses -- 5.1804 3.0959 3.7726 Frc consts -- 0.2116 0.1568 0.2356 IR Inten -- 0.5939 2.0801 1.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 -0.07 0.19 0.06 -0.01 0.01 0.08 -0.04 2 1 0.39 -0.15 0.02 0.35 0.17 -0.05 -0.02 0.16 -0.10 3 1 -0.10 0.00 -0.09 0.29 0.06 0.22 0.06 0.08 0.04 4 1 0.04 -0.36 -0.27 0.18 0.12 -0.23 0.02 0.14 -0.02 5 6 0.04 0.11 0.05 -0.03 -0.05 0.02 0.01 -0.01 -0.08 6 1 0.16 0.29 -0.05 -0.01 -0.03 0.02 0.02 -0.03 -0.06 7 6 0.00 -0.02 -0.02 -0.06 -0.01 -0.05 -0.02 -0.02 -0.12 8 1 0.08 -0.07 -0.15 0.05 -0.03 -0.07 0.14 0.01 -0.18 9 6 -0.07 -0.06 -0.03 0.06 0.12 -0.07 -0.16 -0.10 -0.14 10 1 -0.10 -0.14 0.08 0.15 0.18 -0.26 -0.21 -0.26 0.09 11 1 -0.14 -0.12 -0.13 0.20 0.19 0.09 -0.30 -0.21 -0.35 12 6 -0.04 -0.01 0.02 -0.02 0.10 0.08 -0.08 0.07 0.09 13 1 -0.12 0.02 0.14 0.03 0.11 -0.03 -0.25 0.23 0.24 14 1 0.10 0.06 0.03 -0.10 -0.13 0.18 0.19 0.04 0.20 15 1 -0.06 -0.07 -0.06 -0.07 0.27 0.25 -0.12 0.06 0.06 16 8 -0.16 0.22 0.21 -0.04 -0.04 0.10 0.09 -0.04 -0.01 17 8 0.13 -0.23 -0.19 0.08 -0.02 0.05 0.17 0.11 0.03 18 1 -0.05 0.03 0.07 -0.09 -0.07 -0.08 0.05 0.09 0.02 19 8 -0.01 0.00 -0.01 -0.09 -0.01 -0.06 -0.02 -0.16 0.16 20 8 0.00 0.11 0.06 -0.11 -0.15 -0.07 -0.03 0.06 0.04 13 14 15 A A A Frequencies -- 384.0467 485.7036 582.3420 Red. masses -- 4.8152 4.5254 3.2403 Frc consts -- 0.4184 0.6290 0.6474 IR Inten -- 0.8987 3.1521 1.0950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.07 0.07 -0.15 0.16 0.06 -0.09 0.13 2 1 -0.11 0.11 -0.08 0.04 -0.36 0.32 0.32 -0.28 0.33 3 1 -0.03 0.09 -0.06 -0.17 -0.10 -0.17 0.20 -0.18 0.08 4 1 -0.04 0.14 -0.02 0.04 -0.39 0.30 0.04 -0.03 -0.28 5 6 -0.02 0.08 -0.06 0.22 0.08 0.12 -0.18 0.01 0.17 6 1 -0.05 0.12 -0.09 0.27 0.03 0.16 -0.19 -0.15 0.28 7 6 -0.05 0.07 0.06 0.05 -0.05 0.00 -0.04 0.13 -0.12 8 1 0.13 0.17 -0.02 0.02 -0.11 0.03 0.03 0.09 -0.20 9 6 0.07 -0.09 0.18 -0.02 0.00 -0.06 0.05 -0.04 -0.10 10 1 0.03 -0.11 0.25 -0.04 -0.01 -0.02 0.05 -0.15 -0.01 11 1 0.01 -0.14 0.09 -0.05 0.01 -0.07 0.05 -0.19 -0.26 12 6 0.13 -0.16 -0.08 -0.03 0.04 0.02 0.08 -0.09 -0.01 13 1 0.21 -0.29 -0.10 -0.08 0.08 0.06 0.07 -0.10 0.02 14 1 0.01 0.09 -0.27 0.04 -0.03 0.08 0.10 -0.09 0.00 15 1 0.23 -0.35 -0.23 -0.07 0.09 0.04 0.04 -0.08 -0.03 16 8 0.05 0.05 0.03 0.18 0.14 -0.12 -0.08 -0.04 -0.05 17 8 0.20 0.04 -0.06 -0.07 0.07 -0.05 0.01 0.12 -0.07 18 1 -0.02 -0.08 -0.13 -0.14 -0.07 -0.05 0.07 0.03 -0.01 19 8 -0.13 0.06 0.13 -0.12 -0.03 -0.02 0.02 0.05 0.07 20 8 -0.20 -0.13 -0.08 -0.19 -0.07 -0.03 0.03 0.00 0.00 16 17 18 A A A Frequencies -- 623.9706 670.1207 783.4777 Red. masses -- 3.5509 5.3752 1.4442 Frc consts -- 0.8145 1.4222 0.5223 IR Inten -- 8.4984 10.2168 0.9156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.06 0.11 -0.13 -0.02 0.01 -0.01 2 1 0.12 -0.15 0.15 0.17 -0.12 0.10 0.05 -0.03 0.04 3 1 0.01 -0.03 -0.10 -0.01 0.05 -0.30 0.02 -0.01 -0.03 4 1 -0.04 -0.01 -0.19 -0.09 0.10 -0.47 -0.02 0.03 -0.11 5 6 -0.13 0.09 0.09 -0.11 0.25 0.12 -0.03 0.02 0.02 6 1 -0.17 0.03 0.13 -0.16 0.23 0.12 0.01 -0.01 0.05 7 6 -0.12 -0.15 0.09 -0.09 0.08 -0.08 0.02 -0.01 -0.03 8 1 0.05 0.01 0.02 -0.12 -0.03 0.10 0.01 -0.05 -0.06 9 6 -0.05 0.00 0.12 0.02 -0.05 -0.13 0.08 0.10 0.06 10 1 0.13 0.20 -0.32 0.09 -0.02 -0.27 0.03 -0.28 0.46 11 1 0.19 0.24 0.54 0.17 -0.06 -0.05 -0.35 0.01 -0.31 12 6 0.00 0.02 0.01 0.07 -0.06 -0.01 0.01 0.04 0.01 13 1 0.04 0.08 -0.12 0.02 0.03 -0.01 0.18 -0.42 0.10 14 1 -0.08 0.11 -0.07 0.14 -0.11 0.04 -0.24 -0.02 -0.05 15 1 0.18 -0.07 0.03 0.09 -0.04 0.03 -0.34 0.11 -0.14 16 8 0.04 0.02 -0.06 0.26 0.02 0.02 0.02 0.00 0.00 17 8 0.12 0.11 -0.07 -0.12 -0.23 0.18 0.00 0.00 0.01 18 1 -0.09 0.02 0.06 -0.02 0.02 0.01 -0.07 0.00 0.02 19 8 0.00 -0.20 -0.13 -0.01 -0.04 0.00 0.00 -0.09 -0.05 20 8 0.05 0.07 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 838.4836 908.8774 951.0273 Red. masses -- 2.7641 1.9568 2.2598 Frc consts -- 1.1450 0.9524 1.2042 IR Inten -- 18.4244 4.8807 6.5038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.07 -0.05 -0.12 0.03 -0.10 0.03 -0.04 2 1 -0.02 -0.02 0.00 0.00 0.30 -0.29 0.17 -0.02 0.04 3 1 -0.07 0.05 -0.17 0.30 -0.16 0.66 0.13 -0.07 -0.01 4 1 -0.06 0.03 -0.14 0.02 0.28 -0.05 -0.11 0.17 -0.48 5 6 -0.06 0.03 0.06 -0.10 -0.08 -0.02 -0.03 -0.05 0.06 6 1 -0.19 -0.02 0.07 -0.13 0.17 -0.21 0.12 -0.15 0.17 7 6 0.11 -0.14 0.25 0.00 0.00 0.03 0.21 -0.01 -0.01 8 1 -0.03 -0.10 0.21 -0.04 0.02 0.08 0.01 -0.09 -0.04 9 6 0.03 0.00 -0.16 0.00 0.00 -0.02 0.06 -0.03 0.05 10 1 -0.06 -0.05 0.01 -0.01 0.00 0.00 -0.11 0.14 0.16 11 1 -0.24 0.16 -0.14 -0.05 0.04 -0.01 0.28 -0.27 -0.08 12 6 0.05 -0.03 -0.05 0.02 -0.01 -0.01 -0.11 0.05 0.00 13 1 -0.11 0.01 0.20 -0.01 -0.01 0.04 -0.16 0.31 -0.14 14 1 0.31 -0.43 0.27 0.06 -0.08 0.05 -0.04 0.26 -0.09 15 1 -0.28 0.28 0.08 -0.04 0.04 0.01 0.21 -0.10 0.04 16 8 -0.03 -0.02 -0.01 0.12 0.13 0.03 0.02 0.00 0.04 17 8 0.04 0.04 -0.03 -0.03 0.00 -0.04 -0.03 0.02 -0.04 18 1 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 19 8 -0.01 0.07 0.01 -0.01 -0.01 0.00 0.07 -0.02 -0.01 20 8 -0.02 -0.02 -0.01 0.02 0.00 0.00 -0.11 -0.01 0.00 22 23 24 A A A Frequencies -- 998.2147 1027.5687 1044.8961 Red. masses -- 5.1783 8.1638 2.2538 Frc consts -- 3.0401 5.0788 1.4498 IR Inten -- 37.1935 13.0641 3.3972 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 -0.02 -0.04 0.06 -0.03 0.02 -0.01 2 1 -0.13 0.09 -0.12 0.08 -0.06 0.09 0.07 -0.04 0.05 3 1 -0.03 0.02 0.15 0.11 -0.09 0.18 0.03 -0.02 -0.08 4 1 0.08 -0.04 0.30 -0.02 0.03 -0.06 -0.05 0.01 -0.20 5 6 -0.02 0.04 -0.03 -0.09 -0.04 -0.03 0.02 -0.07 0.01 6 1 -0.26 0.13 -0.15 -0.11 0.00 -0.06 0.17 -0.16 0.12 7 6 0.02 0.16 0.03 0.06 -0.04 0.04 0.06 0.03 -0.04 8 1 0.03 0.26 0.05 0.26 0.31 0.01 0.12 -0.09 -0.18 9 6 -0.08 0.10 -0.01 0.14 -0.14 -0.01 -0.08 0.17 0.04 10 1 -0.20 0.25 0.04 0.14 -0.17 0.03 -0.36 0.38 0.28 11 1 -0.11 0.14 0.01 0.19 -0.20 -0.03 -0.15 0.13 -0.04 12 6 0.09 -0.11 -0.02 -0.11 0.12 -0.04 0.06 -0.14 0.01 13 1 -0.02 0.03 0.09 -0.11 0.13 -0.06 -0.11 0.20 0.01 14 1 0.31 -0.26 0.15 -0.14 0.14 -0.06 0.34 -0.15 0.12 15 1 0.07 0.01 0.11 -0.13 0.12 -0.06 0.27 -0.12 0.17 16 8 -0.08 -0.02 -0.05 -0.19 0.25 -0.36 -0.02 0.05 -0.05 17 8 0.02 -0.03 0.05 0.20 -0.17 0.34 0.02 -0.02 0.05 18 1 -0.08 0.05 -0.03 0.04 -0.02 -0.01 -0.07 -0.02 0.03 19 8 0.31 -0.13 -0.07 -0.02 0.02 0.01 -0.11 -0.04 -0.02 20 8 -0.29 0.04 0.03 0.01 -0.01 0.00 0.08 -0.01 -0.01 25 26 27 A A A Frequencies -- 1058.0646 1095.0984 1132.7862 Red. masses -- 1.5098 2.0593 2.4303 Frc consts -- 0.9958 1.4550 1.8374 IR Inten -- 9.4276 16.4176 2.8978 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.03 -0.02 0.01 -0.08 -0.06 -0.04 0.12 2 1 -0.27 0.09 -0.18 -0.09 0.10 -0.17 0.31 -0.07 0.22 3 1 -0.18 0.12 -0.01 -0.04 0.03 -0.03 0.25 -0.17 0.24 4 1 0.10 -0.11 0.44 -0.02 0.04 -0.04 -0.05 0.15 -0.23 5 6 -0.07 0.04 0.05 0.02 -0.09 0.10 0.05 0.18 -0.15 6 1 -0.37 0.13 -0.09 0.01 -0.15 0.15 0.06 0.33 -0.28 7 6 0.05 0.03 0.06 0.00 -0.05 0.03 0.02 -0.08 0.07 8 1 0.05 -0.12 -0.08 0.09 -0.21 -0.10 -0.11 -0.02 0.09 9 6 0.06 0.04 -0.04 -0.11 0.06 -0.11 -0.02 0.09 -0.08 10 1 -0.07 0.03 0.17 0.06 -0.10 -0.25 -0.05 0.00 0.04 11 1 0.19 -0.27 -0.30 0.00 0.04 -0.06 0.01 -0.06 -0.22 12 6 -0.05 -0.01 0.03 0.06 -0.02 0.14 -0.01 -0.04 0.08 13 1 -0.04 0.15 -0.12 0.36 -0.36 -0.10 0.11 -0.02 -0.13 14 1 -0.01 0.19 -0.07 -0.36 0.28 -0.19 -0.09 0.22 -0.10 15 1 0.22 -0.17 0.03 0.16 -0.32 -0.14 0.25 -0.27 -0.01 16 8 0.00 -0.01 0.01 -0.01 0.06 -0.04 -0.04 -0.09 -0.01 17 8 0.00 0.00 0.00 0.02 0.00 0.02 0.01 -0.01 0.01 18 1 -0.07 -0.01 0.02 0.04 0.01 -0.02 0.01 -0.01 0.00 19 8 -0.06 -0.05 -0.03 0.05 0.05 0.01 -0.02 0.01 0.00 20 8 0.04 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1177.6759 1203.1517 1224.7737 Red. masses -- 2.0169 2.4034 2.0227 Frc consts -- 1.6481 2.0498 1.7877 IR Inten -- 0.7232 51.8009 10.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.08 -0.02 -0.03 -0.02 0.05 0.02 0.06 2 1 -0.06 0.30 -0.38 -0.01 0.12 -0.13 -0.03 -0.14 0.17 3 1 0.05 -0.05 0.32 0.02 -0.03 0.08 -0.04 0.04 -0.06 4 1 0.03 0.27 0.02 0.00 0.12 -0.05 0.02 -0.14 0.10 5 6 0.09 0.14 0.14 0.05 0.05 0.05 -0.13 0.04 -0.08 6 1 0.15 0.20 0.11 -0.05 0.01 0.06 -0.27 0.17 -0.22 7 6 -0.02 -0.03 -0.05 0.19 0.14 0.01 0.17 -0.05 -0.08 8 1 0.12 -0.44 -0.39 -0.08 0.57 0.34 0.10 -0.47 -0.41 9 6 0.01 -0.02 0.06 -0.09 -0.07 -0.03 -0.08 -0.05 0.04 10 1 -0.02 0.04 0.06 -0.10 0.16 -0.20 -0.15 0.19 -0.06 11 1 -0.02 0.05 0.12 0.15 0.00 0.20 -0.03 0.16 0.30 12 6 0.00 0.01 -0.03 0.07 0.05 0.02 0.05 0.03 0.01 13 1 -0.06 0.03 0.06 0.19 -0.28 0.09 0.10 -0.17 0.09 14 1 0.05 -0.09 0.05 -0.17 -0.04 -0.02 -0.13 -0.06 0.00 15 1 -0.07 0.10 0.02 -0.20 0.08 -0.13 -0.14 0.06 -0.07 16 8 -0.05 -0.08 -0.05 -0.05 -0.05 0.00 0.03 0.00 0.01 17 8 0.01 0.02 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 18 1 0.04 0.00 -0.01 -0.14 -0.01 0.04 0.08 -0.01 -0.03 19 8 0.00 0.04 0.01 -0.11 -0.09 -0.01 -0.01 0.05 0.01 20 8 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 -0.01 0.00 31 32 33 A A A Frequencies -- 1253.1431 1317.0562 1357.9609 Red. masses -- 1.7605 1.2476 1.3185 Frc consts -- 1.6289 1.2751 1.4326 IR Inten -- 12.8469 13.4980 8.2778 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 -0.02 -0.01 0.00 0.01 0.03 0.02 2 1 -0.15 0.03 -0.10 0.05 0.02 0.00 -0.07 -0.01 0.03 3 1 -0.11 0.08 0.05 0.03 -0.02 0.01 -0.06 0.04 -0.13 4 1 0.06 -0.02 0.15 -0.01 0.05 -0.02 -0.03 -0.04 -0.14 5 6 -0.10 0.04 0.05 0.05 0.01 -0.01 -0.03 -0.09 0.06 6 1 0.32 0.16 0.07 -0.43 -0.20 0.03 0.45 0.66 -0.38 7 6 0.06 -0.14 -0.13 0.04 0.06 -0.01 0.01 0.08 0.05 8 1 -0.19 0.52 0.37 0.04 -0.05 -0.07 0.07 -0.08 -0.10 9 6 0.02 0.03 0.01 0.06 -0.04 -0.02 0.02 -0.03 -0.02 10 1 -0.04 0.04 0.10 0.19 -0.20 -0.08 0.11 -0.09 -0.09 11 1 -0.30 0.27 0.07 -0.50 0.51 0.21 -0.17 0.15 0.05 12 6 -0.02 -0.04 0.03 -0.06 -0.04 0.03 -0.02 0.00 0.01 13 1 -0.03 0.11 -0.08 -0.06 0.15 -0.13 0.00 0.01 -0.05 14 1 0.00 0.14 -0.06 0.02 0.15 -0.05 0.02 0.02 0.01 15 1 0.09 -0.08 0.05 0.12 -0.11 0.05 0.06 -0.05 0.00 16 8 0.00 -0.02 -0.01 -0.01 0.01 0.02 0.00 -0.03 -0.02 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.17 0.00 -0.04 -0.04 0.00 0.01 -0.17 0.00 0.04 19 8 0.01 0.05 0.03 -0.02 -0.02 0.00 0.00 -0.02 0.00 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1382.9227 1397.2064 1418.8280 Red. masses -- 1.4015 1.3632 1.2297 Frc consts -- 1.5792 1.5680 1.4585 IR Inten -- 1.2002 4.9837 8.9716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 -0.01 -0.06 0.02 -0.03 0.04 2 1 -0.05 0.10 -0.06 0.02 -0.20 0.10 -0.07 0.13 -0.10 3 1 -0.02 -0.03 -0.14 0.09 0.02 0.33 -0.14 0.02 -0.14 4 1 -0.01 -0.01 -0.16 0.03 -0.08 0.29 0.03 0.10 -0.15 5 6 0.03 -0.02 0.01 -0.08 0.05 -0.07 -0.01 0.01 -0.02 6 1 -0.11 0.03 -0.06 0.55 -0.28 0.35 0.04 -0.07 0.05 7 6 -0.09 -0.01 0.00 0.00 0.05 0.07 0.00 0.01 0.00 8 1 0.01 0.01 0.03 -0.01 -0.11 -0.13 -0.01 0.01 -0.01 9 6 0.09 -0.10 -0.06 0.03 -0.05 -0.04 0.01 -0.01 0.00 10 1 -0.55 0.63 0.27 -0.09 0.11 0.01 0.00 0.00 0.01 11 1 -0.14 0.12 0.03 -0.11 0.13 0.06 -0.03 0.03 0.02 12 6 0.02 0.03 0.05 -0.02 0.02 0.02 -0.08 0.08 -0.02 13 1 0.10 -0.02 -0.06 0.07 -0.07 -0.05 0.18 -0.46 0.01 14 1 -0.15 0.07 -0.04 0.00 -0.02 0.04 0.29 -0.27 0.30 15 1 -0.11 -0.04 -0.13 0.06 -0.09 -0.06 0.45 -0.25 -0.02 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.03 0.00 0.01 -0.29 0.01 0.06 0.32 0.00 -0.07 19 8 0.02 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.02 20 8 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.02 37 38 39 A A A Frequencies -- 1422.1943 1428.4031 1470.2614 Red. masses -- 1.2503 1.3488 1.0813 Frc consts -- 1.4900 1.6215 1.3771 IR Inten -- 54.9926 31.3180 5.1858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.08 0.04 -0.05 0.06 -0.01 0.00 0.00 2 1 0.12 -0.23 0.19 -0.11 0.18 -0.15 0.10 0.07 -0.03 3 1 0.28 -0.05 0.27 -0.26 0.06 -0.19 0.03 -0.04 -0.10 4 1 -0.05 -0.21 0.27 0.06 0.19 -0.20 0.00 0.00 0.08 5 6 0.03 -0.03 0.04 -0.05 0.02 -0.06 0.00 -0.01 0.00 6 1 -0.02 0.14 -0.10 0.32 -0.16 0.17 0.02 0.02 -0.01 7 6 -0.01 0.03 0.01 0.00 0.06 0.06 -0.01 0.00 -0.01 8 1 0.03 0.01 0.00 0.01 -0.09 -0.09 0.00 0.02 0.00 9 6 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.08 10 1 -0.07 0.06 0.05 0.04 -0.07 -0.02 -0.16 -0.41 0.54 11 1 -0.01 0.04 0.03 0.00 0.04 0.03 0.44 0.21 0.46 12 6 0.00 0.00 0.01 0.04 -0.05 0.02 -0.01 0.00 0.00 13 1 0.02 0.00 -0.02 -0.09 0.26 -0.03 0.03 0.02 -0.08 14 1 -0.01 0.00 0.00 -0.16 0.15 -0.16 0.05 -0.02 0.03 15 1 -0.01 -0.01 -0.02 -0.25 0.11 -0.01 -0.04 -0.03 -0.05 16 8 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.73 -0.02 -0.15 0.54 -0.02 -0.11 -0.06 0.01 0.01 19 8 -0.03 -0.02 -0.04 -0.03 -0.02 -0.04 0.01 0.00 0.00 20 8 -0.02 0.00 0.04 -0.01 0.00 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.3705 1505.0963 1507.5331 Red. masses -- 1.0522 1.0470 1.0421 Frc consts -- 1.3789 1.3974 1.3954 IR Inten -- 5.4433 0.0853 13.7510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 -0.03 -0.02 -0.02 -0.02 -0.02 -0.02 2 1 0.21 0.42 -0.26 0.48 0.02 0.06 0.42 0.00 0.07 3 1 0.44 -0.33 -0.41 -0.18 0.04 -0.18 -0.18 0.05 -0.14 4 1 -0.07 -0.37 0.23 0.08 0.36 0.32 0.07 0.34 0.28 5 6 -0.04 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 6 1 0.10 -0.03 0.07 0.00 0.04 -0.04 0.01 0.03 -0.04 7 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 -0.02 -0.01 9 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.02 0.00 10 1 0.05 0.03 -0.09 0.03 0.04 -0.05 -0.06 0.10 -0.02 11 1 -0.07 -0.02 -0.06 -0.06 -0.01 -0.05 -0.02 -0.02 -0.01 12 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 -0.01 13 1 0.00 -0.01 0.01 -0.12 0.23 0.04 0.15 -0.28 -0.06 14 1 0.01 0.02 -0.01 -0.26 -0.34 0.11 0.29 0.38 -0.11 15 1 0.01 0.01 0.03 0.04 -0.28 -0.31 -0.04 0.30 0.33 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1515.3725 1780.8937 3040.3976 Red. masses -- 1.0499 1.0449 1.0840 Frc consts -- 1.4205 1.9526 5.9037 IR Inten -- 6.1947 13.9053 24.9676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.04 3 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.04 0.01 4 1 0.00 0.01 0.01 0.00 0.00 0.00 0.05 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.02 -0.05 -0.07 6 1 0.02 0.00 0.00 0.04 -0.01 0.02 -0.20 0.59 0.77 7 6 -0.01 0.01 0.01 0.00 0.02 -0.04 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.67 -0.34 0.66 0.00 0.00 0.00 9 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.01 0.08 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.00 0.08 0.05 0.00 0.01 0.00 -0.01 -0.02 0.02 12 6 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.29 -0.13 0.62 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.42 0.03 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.41 0.08 0.32 0.00 0.00 0.01 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3054.4429 3061.0640 3065.7205 Red. masses -- 1.0623 1.0369 1.0355 Frc consts -- 5.8394 5.7243 5.7342 IR Inten -- 9.6307 27.0096 12.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.04 2 1 -0.01 0.04 0.05 0.00 0.01 0.01 -0.09 0.35 0.44 3 1 -0.03 -0.05 0.01 -0.01 -0.01 0.00 -0.27 -0.51 0.10 4 1 0.05 -0.01 -0.01 0.01 0.00 0.00 0.56 -0.09 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.02 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 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.36 -0.22 -0.22 -0.04 -0.03 -0.03 0.03 0.02 0.02 11 1 0.35 0.59 -0.52 0.02 0.02 -0.02 -0.04 -0.07 0.06 12 6 0.00 0.00 -0.01 0.02 -0.05 0.01 0.00 0.00 0.00 13 1 0.03 0.01 0.01 -0.34 -0.18 -0.20 0.01 0.00 0.00 14 1 -0.01 0.01 0.03 -0.18 0.27 0.51 0.01 -0.01 -0.02 15 1 -0.04 -0.07 0.06 0.27 0.44 -0.40 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 -- 3110.0768 3130.2628 3145.0181 Red. masses -- 1.0991 1.1025 1.1024 Frc consts -- 6.2637 6.3649 6.4242 IR Inten -- 2.6006 22.3566 9.2257 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 -0.08 -0.03 0.02 2 1 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.05 -0.06 3 1 -0.02 -0.04 0.01 0.00 0.01 0.00 0.29 0.57 -0.11 4 1 0.02 0.00 0.00 0.00 0.00 0.00 0.73 -0.14 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.07 -0.06 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.64 0.37 0.42 -0.06 -0.03 -0.04 0.00 0.00 0.00 11 1 0.17 0.30 -0.28 -0.06 -0.10 0.09 0.00 0.01 -0.01 12 6 0.02 0.01 0.00 0.04 0.01 -0.08 0.00 0.00 0.00 13 1 -0.16 -0.08 -0.09 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.03 0.05 -0.21 0.35 0.61 0.00 0.00 0.00 15 1 -0.06 -0.09 0.09 -0.27 -0.45 0.39 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 -- 3148.9385 3157.8771 3825.3316 Red. masses -- 1.1028 1.1013 1.0683 Frc consts -- 6.4430 6.4708 9.2107 IR Inten -- 14.7058 17.5105 65.5479 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.13 0.49 0.63 -0.01 0.03 0.04 0.00 0.00 0.00 3 1 0.22 0.40 -0.09 0.01 0.02 -0.01 0.00 0.00 0.00 4 1 -0.32 0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.05 0.07 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 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.03 0.02 0.02 0.14 0.08 0.09 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.03 0.06 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 -0.06 -0.04 0.00 0.00 0.00 13 1 -0.05 -0.03 -0.03 0.70 0.35 0.39 0.00 0.00 0.00 14 1 0.01 -0.01 -0.02 -0.10 0.13 0.24 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 0.12 0.20 -0.20 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 0.25 -0.04 0.97 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 913.705151507.374991710.86348 X 0.99459 -0.10243 0.01715 Y 0.10195 0.99443 0.02681 Z -0.01980 -0.02492 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09479 0.05746 0.05063 Rotational constants (GHZ): 1.97519 1.19727 1.05487 1 imaginary frequencies ignored. Zero-point vibrational energy 420907.6 (Joules/Mol) 100.59933 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.69 118.47 181.66 246.70 274.73 (Kelvin) 290.84 311.75 356.73 378.86 421.77 468.45 552.56 698.82 837.86 897.75 964.15 1127.25 1206.39 1307.67 1368.31 1436.21 1478.44 1503.37 1522.32 1575.60 1629.82 1694.41 1731.06 1762.17 1802.99 1894.95 1953.80 1989.71 2010.27 2041.37 2046.22 2055.15 2115.38 2145.75 2165.50 2169.00 2180.28 2562.31 4374.45 4394.66 4404.18 4410.88 4474.70 4503.74 4524.97 4530.61 4543.48 5503.79 Zero-point correction= 0.160315 (Hartree/Particle) Thermal correction to Energy= 0.171014 Thermal correction to Enthalpy= 0.171958 Thermal correction to Gibbs Free Energy= 0.123773 Sum of electronic and zero-point Energies= -497.649691 Sum of electronic and thermal Energies= -497.638993 Sum of electronic and thermal Enthalpies= -497.638049 Sum of electronic and thermal Free Energies= -497.686233 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.313 37.808 101.413 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.245 Vibrational 105.535 31.847 30.176 Vibration 1 0.599 1.967 4.077 Vibration 2 0.600 1.961 3.834 Vibration 3 0.611 1.927 3.002 Vibration 4 0.626 1.878 2.419 Vibration 5 0.634 1.852 2.219 Vibration 6 0.639 1.837 2.114 Vibration 7 0.646 1.816 1.987 Vibration 8 0.662 1.766 1.745 Vibration 9 0.670 1.740 1.640 Vibration 10 0.688 1.687 1.456 Vibration 11 0.710 1.624 1.282 Vibration 12 0.753 1.504 1.023 Vibration 13 0.842 1.282 0.695 Vibration 14 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.117060D-56 -56.931591 -131.089832 Total V=0 0.642899D+17 16.808142 38.702178 Vib (Bot) 0.172639D-70 -70.762861 -162.937510 Vib (Bot) 1 0.283330D+01 0.452292 1.041441 Vib (Bot) 2 0.250016D+01 0.397968 0.916355 Vib (Bot) 3 0.161618D+01 0.208490 0.480065 Vib (Bot) 4 0.117473D+01 0.069939 0.161041 Vib (Bot) 5 0.104777D+01 0.020266 0.046664 Vib (Bot) 6 0.985591D+00 -0.006303 -0.014513 Vib (Bot) 7 0.914149D+00 -0.038983 -0.089762 Vib (Bot) 8 0.787929D+00 -0.103513 -0.238348 Vib (Bot) 9 0.736417D+00 -0.132876 -0.305958 Vib (Bot) 10 0.651222D+00 -0.186271 -0.428905 Vib (Bot) 11 0.575418D+00 -0.240017 -0.552659 Vib (Bot) 12 0.469454D+00 -0.328407 -0.756184 Vib (Bot) 13 0.342650D+00 -0.465149 -1.071045 Vib (Bot) 14 0.261057D+00 -0.583264 -1.343016 Vib (V=0) 0.948138D+03 2.976872 6.854500 Vib (V=0) 1 0.337708D+01 0.528541 1.217010 Vib (V=0) 2 0.304967D+01 0.484252 1.115032 Vib (V=0) 3 0.219176D+01 0.340792 0.784703 Vib (V=0) 4 0.177671D+01 0.249617 0.574765 Vib (V=0) 5 0.166096D+01 0.220359 0.507394 Vib (V=0) 6 0.160517D+01 0.205520 0.473227 Vib (V=0) 7 0.154195D+01 0.188071 0.433050 Vib (V=0) 8 0.143318D+01 0.156302 0.359898 Vib (V=0) 9 0.139012D+01 0.143052 0.329389 Vib (V=0) 10 0.132103D+01 0.120913 0.278412 Vib (V=0) 11 0.126230D+01 0.101164 0.232938 Vib (V=0) 12 0.118585D+01 0.074029 0.170458 Vib (V=0) 13 0.110614D+01 0.043811 0.100879 Vib (V=0) 14 0.106405D+01 0.026961 0.062081 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.549500D+06 5.739968 13.216764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000760 -0.000001071 -0.000000031 2 1 0.000000668 -0.000000676 0.000000215 3 1 -0.000001615 -0.000000208 0.000000385 4 1 -0.000000872 -0.000002429 -0.000000194 5 6 0.000001188 0.000000658 -0.000001799 6 1 -0.000000228 0.000000244 -0.000000234 7 6 -0.000005132 -0.000007560 -0.000002284 8 1 -0.000000590 -0.000000981 0.000000079 9 6 0.000000584 -0.000000071 0.000001261 10 1 0.000000909 -0.000000325 0.000000464 11 1 -0.000000720 -0.000000058 -0.000001121 12 6 0.000003449 0.000001400 -0.000000497 13 1 -0.000001495 0.000004284 0.000003096 14 1 0.000000564 0.000001320 -0.000000794 15 1 0.000000883 0.000000268 -0.000000489 16 8 -0.000004431 0.000001392 -0.000002337 17 8 0.000005422 -0.000000780 0.000004083 18 1 -0.000001786 0.000000578 -0.000001356 19 8 0.000018298 0.000001864 0.000002906 20 8 -0.000014336 0.000002152 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018298 RMS 0.000003647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014796 RMS 0.000002237 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 --- -0.09153 0.00157 0.00171 0.00263 0.00348 Eigenvalues --- 0.00488 0.00655 0.01437 0.02845 0.03501 Eigenvalues --- 0.03658 0.03772 0.03840 0.04353 0.04502 Eigenvalues --- 0.04581 0.04687 0.05193 0.06385 0.07129 Eigenvalues --- 0.07367 0.10645 0.10850 0.11766 0.12304 Eigenvalues --- 0.12370 0.12848 0.14362 0.15297 0.15515 Eigenvalues --- 0.16251 0.18071 0.19274 0.20193 0.21491 Eigenvalues --- 0.25572 0.27980 0.28207 0.29552 0.30598 Eigenvalues --- 0.31713 0.32284 0.33518 0.34038 0.34117 Eigenvalues --- 0.34238 0.34398 0.34406 0.34606 0.35043 Eigenvalues --- 0.35148 0.36276 0.48678 0.52481 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.76399 -0.54968 -0.16283 0.10577 -0.08748 D25 D27 D26 A33 D34 1 0.07826 0.07621 0.07567 -0.07292 -0.05695 Angle between quadratic step and forces= 73.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021314 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R2 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R3 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R4 2.85332 0.00000 0.00000 0.00000 0.00000 2.85333 R5 2.06847 0.00000 0.00000 0.00000 0.00000 2.06847 R6 2.92162 0.00000 0.00000 0.00000 0.00000 2.92162 R7 2.67173 0.00000 0.00000 0.00000 0.00000 2.67173 R8 2.46973 0.00000 0.00000 0.00002 0.00002 2.46975 R9 2.85497 0.00000 0.00000 0.00002 0.00002 2.85500 R10 2.60014 0.00000 0.00000 -0.00004 -0.00004 2.60010 R11 2.43359 0.00000 0.00000 -0.00001 -0.00001 2.43358 R12 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R13 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R14 2.88508 0.00000 0.00000 0.00000 0.00000 2.88508 R15 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R16 2.05882 0.00000 0.00000 0.00000 0.00000 2.05882 R17 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R18 2.63862 0.00000 0.00000 -0.00001 -0.00001 2.63861 R19 1.82041 0.00000 0.00000 0.00000 0.00000 1.82041 R20 2.68505 0.00001 0.00000 0.00007 0.00007 2.68511 A1 1.90049 0.00000 0.00000 0.00000 0.00000 1.90048 A2 1.89433 0.00000 0.00000 0.00000 0.00000 1.89433 A3 1.94610 0.00000 0.00000 -0.00001 -0.00001 1.94609 A4 1.89160 0.00000 0.00000 0.00000 0.00000 1.89160 A5 1.91082 0.00000 0.00000 0.00000 0.00000 1.91083 A6 1.91956 0.00000 0.00000 0.00001 0.00001 1.91957 A7 1.93727 0.00000 0.00000 0.00001 0.00001 1.93728 A8 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A9 1.91511 0.00000 0.00000 0.00000 0.00000 1.91510 A10 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A11 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A12 1.78092 0.00000 0.00000 -0.00001 -0.00001 1.78091 A13 1.52596 0.00000 0.00000 -0.00001 -0.00001 1.52595 A14 2.06798 0.00000 0.00000 -0.00002 -0.00002 2.06796 A15 1.86042 0.00000 0.00000 0.00002 0.00002 1.86044 A16 1.88142 0.00000 0.00000 -0.00001 -0.00001 1.88141 A17 1.98623 0.00000 0.00000 0.00003 0.00003 1.98626 A18 2.07146 0.00000 0.00000 0.00000 0.00000 2.07147 A19 2.31230 0.00000 0.00000 -0.00001 -0.00001 2.31229 A20 1.85488 0.00000 0.00000 -0.00001 -0.00001 1.85487 A21 1.89524 0.00000 0.00000 -0.00001 -0.00001 1.89523 A22 2.01114 0.00001 0.00000 0.00002 0.00002 2.01116 A23 1.87476 0.00000 0.00000 0.00000 0.00000 1.87477 A24 1.88991 0.00000 0.00000 -0.00001 -0.00001 1.88990 A25 1.93189 0.00000 0.00000 0.00000 0.00000 1.93189 A26 1.94923 0.00000 0.00000 0.00002 0.00002 1.94924 A27 1.91995 0.00000 0.00000 0.00000 0.00000 1.91994 A28 1.92483 0.00000 0.00000 0.00001 0.00001 1.92483 A29 1.88924 0.00000 0.00000 -0.00002 -0.00002 1.88922 A30 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A31 1.88296 0.00000 0.00000 -0.00001 -0.00001 1.88296 A32 1.81435 0.00000 0.00000 0.00000 0.00000 1.81435 A33 1.62776 0.00000 0.00000 0.00000 0.00000 1.62777 A34 1.95186 0.00000 0.00000 -0.00005 -0.00005 1.95181 A35 1.75910 0.00000 0.00000 -0.00002 -0.00002 1.75908 D1 3.10291 0.00000 0.00000 -0.00035 -0.00035 3.10256 D2 -1.03481 0.00000 0.00000 -0.00034 -0.00034 -1.03515 D3 0.98218 0.00000 0.00000 -0.00035 -0.00035 0.98182 D4 -1.07606 0.00000 0.00000 -0.00036 -0.00036 -1.07642 D5 1.06941 0.00000 0.00000 -0.00035 -0.00035 1.06906 D6 3.08639 0.00000 0.00000 -0.00036 -0.00036 3.08603 D7 1.00058 0.00000 0.00000 -0.00035 -0.00035 1.00023 D8 -3.13714 0.00000 0.00000 -0.00034 -0.00034 -3.13747 D9 -1.12015 0.00000 0.00000 -0.00035 -0.00035 -1.12050 D10 2.68964 0.00000 0.00000 0.00003 0.00003 2.68967 D11 0.78914 0.00000 0.00000 0.00006 0.00006 0.78920 D12 -1.60229 0.00000 0.00000 0.00006 0.00006 -1.60223 D13 -1.41102 0.00000 0.00000 0.00005 0.00005 -1.41097 D14 2.97167 0.00000 0.00000 0.00008 0.00008 2.97175 D15 0.58024 0.00000 0.00000 0.00007 0.00007 0.58031 D16 0.59971 0.00000 0.00000 0.00004 0.00004 0.59975 D17 -1.30079 0.00000 0.00000 0.00007 0.00007 -1.30072 D18 2.59096 0.00000 0.00000 0.00007 0.00007 2.59103 D19 -3.00232 0.00000 0.00000 -0.00003 -0.00003 -3.00234 D20 1.14739 0.00000 0.00000 -0.00003 -0.00003 1.14736 D21 -0.82521 0.00000 0.00000 -0.00003 -0.00003 -0.82525 D22 -0.26928 0.00000 0.00000 -0.00007 -0.00007 -0.26935 D23 1.81020 0.00000 0.00000 -0.00010 -0.00010 1.81010 D24 -2.13709 0.00000 0.00000 -0.00008 -0.00008 -2.13717 D25 0.36340 0.00000 0.00000 -0.00020 -0.00020 0.36320 D26 -1.64875 0.00000 0.00000 -0.00020 -0.00020 -1.64895 D27 2.45649 0.00000 0.00000 -0.00020 -0.00020 2.45628 D28 -1.32833 0.00000 0.00000 -0.00017 -0.00017 -1.32850 D29 2.94270 0.00000 0.00000 -0.00016 -0.00016 2.94253 D30 0.76475 0.00000 0.00000 -0.00017 -0.00017 0.76458 D31 2.66480 0.00000 0.00000 -0.00020 -0.00020 2.66460 D32 0.65264 0.00000 0.00000 -0.00019 -0.00019 0.65245 D33 -1.52530 0.00000 0.00000 -0.00020 -0.00020 -1.52550 D34 2.97613 0.00000 0.00000 0.00040 0.00040 2.97653 D35 -1.65584 0.00000 0.00000 0.00040 0.00040 -1.65544 D36 0.58647 0.00000 0.00000 0.00041 0.00041 0.58688 D37 -0.19976 0.00000 0.00000 0.00005 0.00005 -0.19971 D38 1.12160 0.00000 0.00000 0.00041 0.00041 1.12201 D39 -3.06336 0.00000 0.00000 0.00040 0.00040 -3.06296 D40 -0.98847 0.00000 0.00000 0.00039 0.00039 -0.98808 D41 -3.08787 0.00000 0.00000 0.00041 0.00041 -3.08746 D42 -0.98965 0.00000 0.00000 0.00040 0.00040 -0.98924 D43 1.08524 0.00000 0.00000 0.00040 0.00040 1.08564 D44 -1.03713 0.00000 0.00000 0.00041 0.00041 -1.03672 D45 1.06109 0.00000 0.00000 0.00040 0.00040 1.06150 D46 3.13598 0.00000 0.00000 0.00040 0.00040 3.13638 D47 0.60764 0.00000 0.00000 0.00000 0.00000 0.60764 D48 1.99489 0.00000 0.00000 0.00018 0.00018 1.99507 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-5.852124D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5461 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4138 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3069 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5108 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3759 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2878 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5267 -DE/DX = 0.0 ! ! R15 R(12,13) 1.087 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3963 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9633 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.537 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5036 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3808 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4821 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9825 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9977 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.0126 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.7275 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8193 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.7755 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.0392 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.4311 -DE/DX = 0.0 ! ! A14 A(5,7,9) 118.4867 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.5941 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.7975 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.8026 -DE/DX = 0.0 ! ! A18 A(9,7,19) 118.6862 -DE/DX = 0.0 ! ! A19 A(7,8,17) 132.485 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.2765 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.5894 -DE/DX = 0.0 ! ! A22 A(7,9,12) 115.2296 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.4161 -DE/DX = 0.0 ! ! A24 A(10,9,12) 108.2837 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.6892 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6824 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.0049 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.2845 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2455 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.6328 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.8859 -DE/DX = 0.0 ! ! A32 A(5,16,17) 103.9549 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.264 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.8334 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.789 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.7835 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -59.2903 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 56.2745 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.6537 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.2725 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 176.8373 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.3291 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.7447 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.1799 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 154.1049 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 45.2143 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -91.8046 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -80.8453 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 170.2642 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 33.2452 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.3607 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -74.5298 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 148.4512 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -172.02 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 65.7406 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.2813 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -15.4287 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 103.7168 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -122.4462 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 20.8215 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -94.4665 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 140.7463 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -76.1078 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 168.6042 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 43.817 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 152.6817 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 37.3937 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -87.3935 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 170.5198 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -94.8724 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 33.6024 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -11.4455 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 64.2628 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -175.5178 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -56.6354 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -176.922 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -56.7026 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 62.1799 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -59.4232 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 60.7962 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.6786 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 34.8154 -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 Fri Aug 25 23:10:10 2017.